============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. PHE 1 1.000 32.245 -18.185 -57.649 -99.200 -91.000 HIS 6 0.900 34.289 -29.417 -56.277 -99.200 -91.000 PHE 40 1.000 42.662 -38.965 -34.746 -99.200 -91.000 HIS 41 0.900 36.444 -37.641 -39.366 -99.200 -91.000 PHE 53 1.000 55.909 -24.614 -26.765 -99.200 -91.000 TYR 71 0.840 41.990 -31.167 -25.635 -99.200 -91.000 TRP 86 1.040 55.588 -23.349 -20.657 -99.200 -91.000 TRP6 86 1.020 55.045 -25.645 -20.591 -99.200 -91.000 TRP 89 1.040 48.989 -22.225 -17.844 -99.200 -91.000 TRP6 89 1.020 48.487 -24.412 -17.110 -99.200 -91.000 PHE 110 1.000 49.504 -24.669 -21.865 -99.200 -91.000 PHE 111 1.000 47.887 -28.912 -24.999 -99.200 -91.000 PHE 125 1.000 37.936 -11.269 -11.581 -99.200 -91.000 TYR 127 0.840 48.618 -12.740 -9.205 -99.200 -91.000 PHE 147 1.000 44.307 -20.214 -13.265 -99.200 -91.000 PHE 160 1.000 25.871 -17.621 -5.746 -99.200 -91.000 HIS 170 0.900 32.621 -11.750 5.351 -99.200 -91.000 PHE 176 1.000 31.440 -15.979 2.411 -99.200 -91.000 PHE 182 1.000 43.859 -22.120 2.750 -99.200 -91.000 PHE 186 1.000 39.596 -29.326 -6.251 -99.200 -91.000 PHE 201 1.000 22.739 -29.932 2.702 -99.200 -91.000 PHE 206 1.000 23.715 -28.604 8.579 -99.200 -91.000 TYR 231 0.840 26.957 -37.376 -2.453 -99.200 -91.000 TYR 236 0.840 21.154 -33.583 7.511 -99.200 -91.000 PHE 244 1.000 15.597 -37.411 13.268 -99.200 -91.000 PHE 256 1.000 27.541 -37.986 13.197 -99.200 -91.000 TYR 260 0.840 34.038 -36.493 10.403 -99.200 -91.000 PHE 265 1.000 32.815 -34.244 1.478 -99.200 -91.000 PHE 271 1.000 26.271 -42.449 8.677 -99.200 -91.000 TRP 326 1.040 43.695 -41.881 18.599 -99.200 -91.000 TRP6 326 1.020 44.543 -42.171 20.781 -99.200 -91.000 TYR 331 0.840 44.531 -50.175 17.911 -99.200 -91.000 PHE 341 1.000 43.572 -50.391 33.174 -99.200 -91.000 HIS 343 0.900 49.075 -59.332 32.853 -99.200 -91.000 HIS 344 0.900 43.397 -55.577 36.825 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3n6sA1 PHE 58 HA 0.00 -0.04 0.15 -0.75 4.62 3.98 3n6sA1 PHE 58 HB2 0.00 0.03 0.07 -0.04 3.15 3.21 3n6sA1 PHE 58 HB3 0.00 0.03 0.03 -0.04 3.06 3.07 3n6sA1 PHE 58 HD2 0.00 0.08 0.04 -0.04 7.28 7.37 3n6sA1 PHE 58 HE2 0.01 0.09 0.07 -0.04 7.38 7.51 3n6sA1 PHE 58 HZ 0.01 -0.01 -0.28 -0.04 7.32 7.00 3n6sA1 GLY 59 H -2.72 0.02 0.10 -0.55 8.43 5.29 3n6sA1 GLY 59 HA2 -0.47 0.00 0.27 -0.51 4.01 3.31 3n6sA1 GLY 59 HA3 -0.29 0.24 0.90 -0.51 4.01 4.35 3n6sA1 VAL 60 H -1.41 -0.05 0.04 -0.55 8.24 6.27 3n6sA1 VAL 60 HA -0.22 0.26 1.01 -0.75 4.13 4.43 3n6sA1 VAL 60 HB -0.01 0.01 0.06 -0.04 2.12 2.14 3n6sA1 VAL 60 HG13 -0.08 0.02 -0.10 -0.04 0.97 0.77 3n6sA1 VAL 60 HG23 0.03 -0.02 0.03 -0.04 0.95 0.95 3n6sA1 LYS 61 H 0.31 0.17 0.15 -0.55 8.42 8.50 3n6sA1 LYS 61 HA 0.35 0.15 0.61 -0.75 4.32 4.67 3n6sA1 LYS 61 HB2 0.09 0.00 -0.08 -0.04 1.87 1.85 3n6sA1 LYS 61 HB3 0.11 -0.35 0.19 -0.04 1.79 1.70 3n6sA1 LYS 61 HG2 0.08 0.14 0.19 -0.04 1.46 1.83 3n6sA1 LYS 61 HG3 0.04 0.01 -0.21 -0.04 1.46 1.25 3n6sA1 LYS 61 HD2 0.04 0.02 0.01 -0.04 1.69 1.72 3n6sA1 LYS 61 HD3 0.04 -0.00 -0.01 -0.04 1.68 1.66 3n6sA1 LYS 61 HE2 0.07 -0.15 0.06 -0.04 2.99 2.93 3n6sA1 LYS 61 HE3 0.08 0.03 0.07 -0.04 2.99 3.12 3n6sA1 CYS 62 H 0.11 0.09 0.07 -0.55 8.50 8.23 3n6sA1 CYS 62 HA 0.02 0.16 0.22 -0.75 4.58 4.22 3n6sA1 CYS 62 HB2 0.06 -0.06 0.16 -0.04 2.97 3.09 3n6sA1 CYS 62 HB3 0.06 0.04 0.06 -0.04 2.97 3.09 3n6sA1 HIS 63 H 0.11 0.04 0.03 -0.55 8.41 8.04 3n6sA1 HIS 63 HA -0.01 0.26 0.71 -0.75 4.63 4.84 3n6sA1 HIS 63 HB2 -0.03 0.04 -0.00 -0.04 3.26 3.23 3n6sA1 HIS 63 HB3 -0.01 -0.15 0.22 -0.04 3.20 3.21 3n6sA1 HIS 63 HD2 -0.01 0.08 0.01 -0.04 6.97 7.00 3n6sA1 HIS 63 HE1 -0.01 0.03 0.03 -0.04 7.75 7.75 3n6sA1 ASN 64 H -0.14 -0.04 0.16 -0.55 8.53 7.97 3n6sA1 ASN 64 HA -0.11 0.26 0.92 -0.75 4.76 5.08 3n6sA1 ASN 64 HB2 -0.37 0.06 -0.16 -0.04 2.88 2.36 3n6sA1 ASN 64 HB3 -0.41 -0.08 0.06 -0.04 2.79 2.32 3n6sA1 ASN 64 HD21 -0.07 0.01 -0.07 -0.04 7.03 6.86 3n6sA1 ASN 64 HD22 -0.13 -0.01 -0.05 -0.04 7.74 7.51 3n6sA1 THR 65 H -0.04 -0.01 0.16 -0.55 8.28 7.85 3n6sA1 THR 65 HA 0.02 -0.02 0.38 -0.75 4.39 4.01 3n6sA1 THR 65 HB 0.01 0.01 0.12 -0.04 4.32 4.42 3n6sA1 THR 65 HG23 0.04 -0.04 -0.08 -0.04 1.22 1.10 3n6sA1 ASP 66 H -0.02 0.15 0.00 -0.55 8.40 7.98 3n6sA1 ASP 66 HA -0.01 0.03 0.41 -0.75 4.63 4.30 3n6sA1 ASP 66 HB2 -0.02 0.26 -0.06 -0.04 2.71 2.85 3n6sA1 ASP 66 HB3 -0.04 -0.05 -0.21 -0.04 2.70 2.36 3n6sA1 SER 67 H -0.01 0.13 0.09 -0.55 8.46 8.13 3n6sA1 SER 67 HA -0.00 -0.03 0.36 -0.75 4.49 4.07 3n6sA1 SER 67 HB2 -0.01 0.01 0.16 -0.04 3.95 4.07 3n6sA1 SER 67 HB3 -0.00 0.04 0.01 -0.04 3.93 3.94 3n6sA1 GLU 68 H -0.00 0.07 0.24 -0.55 8.60 8.35 3n6sA1 GLU 68 HA -0.01 0.22 0.82 -0.75 4.29 4.56 3n6sA1 GLU 68 HB2 -0.02 0.06 0.04 -0.04 2.09 2.13 3n6sA1 GLU 68 HB3 -0.03 0.08 0.05 -0.04 1.99 2.05 3n6sA1 GLU 68 HG2 0.01 -0.03 -0.03 -0.04 2.34 2.24 3n6sA1 GLU 68 HG3 0.01 0.00 -0.03 -0.04 2.34 2.28 3n6sA1 PRO 69 HA -0.00 -0.01 0.54 -0.51 4.44 4.45 3n6sA1 PRO 69 HB2 -0.00 0.04 0.02 -0.04 2.28 2.30 3n6sA1 PRO 69 HB3 -0.00 0.01 0.10 -0.04 2.02 2.09 3n6sA1 PRO 69 HG2 -0.01 0.03 0.09 -0.04 2.03 2.10 3n6sA1 PRO 69 HG3 -0.01 0.04 0.08 -0.04 2.03 2.10 3n6sA1 PRO 69 HD2 -0.01 0.08 0.22 -0.04 3.68 3.93 3n6sA1 PRO 69 HD3 -0.01 0.28 0.28 -0.04 3.65 4.15 3n6sA1 LEU 70 H -0.00 0.06 0.18 -0.55 8.37 8.05 3n6sA1 LEU 70 HA 0.00 0.09 0.42 -0.75 4.35 4.11 3n6sA1 LEU 70 HB2 -0.01 -0.03 0.03 -0.04 1.64 1.60 3n6sA1 LEU 70 HB3 -0.01 0.01 0.03 -0.04 1.64 1.63 3n6sA1 LEU 70 HG -0.01 -0.03 0.13 -0.04 1.64 1.69 3n6sA1 LEU 70 HD13 -0.01 0.00 0.01 -0.04 0.93 0.89 3n6sA1 LEU 70 HD23 0.00 0.03 0.00 -0.04 0.89 0.88 3n6sA1 LYS 71 H 0.00 0.18 0.09 -0.55 8.42 8.14 3n6sA1 LYS 71 HA 0.00 0.15 0.94 -0.75 4.32 4.65 3n6sA1 LYS 71 HB2 0.01 0.09 -0.08 -0.04 1.87 1.84 3n6sA1 LYS 71 HB3 0.01 -0.02 0.17 -0.04 1.79 1.91 3n6sA1 LYS 71 HG2 0.01 -0.04 -0.10 -0.04 1.46 1.29 3n6sA1 LYS 71 HG3 0.00 0.02 0.03 -0.04 1.46 1.47 3n6sA1 LYS 71 HD2 0.01 0.04 -0.03 -0.04 1.69 1.67 3n6sA1 LYS 71 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 3n6sA1 LYS 71 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.89 3n6sA1 LYS 71 HE3 0.00 0.00 -0.01 -0.04 2.99 2.95 3n6sA1 ASN 72 H -0.00 0.18 0.07 -0.55 8.53 8.24 3n6sA1 ASN 72 HA 0.00 0.26 0.88 -0.75 4.76 5.14 3n6sA1 ASN 72 HB2 -0.00 -0.02 -0.04 -0.04 2.88 2.77 3n6sA1 ASN 72 HB3 -0.00 0.08 -0.02 -0.04 2.79 2.81 3n6sA1 ASN 72 HD21 -0.04 0.00 -0.06 -0.04 7.03 6.89 3n6sA1 ASN 72 HD22 -0.01 0.07 0.00 -0.04 7.74 7.76 3n6sA1 GLU 73 H 0.01 0.32 0.13 -0.55 8.60 8.51 3n6sA1 GLU 73 HA 0.00 -0.01 0.66 -0.75 4.29 4.18 3n6sA1 GLU 73 HB2 -0.00 -0.12 0.30 -0.04 2.09 2.23 3n6sA1 GLU 73 HB3 0.00 0.28 0.31 -0.04 1.99 2.55 3n6sA1 GLU 73 HG2 -0.02 0.12 0.06 -0.04 2.34 2.46 3n6sA1 GLU 73 HG3 -0.00 -0.23 -0.15 -0.04 2.34 1.91 3n6sA1 ASP 74 H 0.00 0.18 0.28 -0.55 8.40 8.32 3n6sA1 ASP 74 HA 0.01 0.13 0.33 -0.75 4.63 4.35 3n6sA1 ASP 74 HB2 0.00 -0.10 0.21 -0.04 2.71 2.78 3n6sA1 ASP 74 HB3 0.00 0.04 0.03 -0.04 2.70 2.73 3n6sA1 LEU 75 H 0.00 0.12 0.10 -0.55 8.37 8.04 3n6sA1 LEU 75 HA 0.00 0.07 0.31 -0.75 4.35 3.98 3n6sA1 LEU 75 HB2 -0.00 0.02 -0.02 -0.04 1.64 1.59 3n6sA1 LEU 75 HB3 -0.00 0.05 0.11 -0.04 1.64 1.76 3n6sA1 LEU 75 HG -0.00 -0.11 0.16 -0.04 1.64 1.65 3n6sA1 LEU 75 HD13 -0.00 0.02 0.05 -0.04 0.93 0.96 3n6sA1 LEU 75 HD23 0.00 0.02 0.07 -0.04 0.89 0.93 3n6sA1 LEU 76 H 0.00 0.03 -0.67 -0.55 8.37 7.18 3n6sA1 LEU 76 HA -0.01 -0.03 0.26 -0.75 4.35 3.82 3n6sA1 LEU 76 HB2 -0.01 -0.08 0.06 -0.04 1.64 1.57 3n6sA1 LEU 76 HB3 0.02 0.18 0.15 -0.04 1.64 1.95 3n6sA1 LEU 76 HG 0.05 -0.00 -0.24 -0.04 1.64 1.40 3n6sA1 LEU 76 HD13 -0.14 -0.02 -0.05 -0.04 0.93 0.68 3n6sA1 LEU 76 HD23 0.03 0.03 0.07 -0.04 0.89 0.98 3n6sA1 LYS 77 H 0.04 0.30 0.02 -0.55 8.42 8.23 3n6sA1 LYS 77 HA 0.09 0.00 0.25 -0.75 4.32 3.90 3n6sA1 LYS 77 HB2 0.04 0.08 0.17 -0.04 1.87 2.12 3n6sA1 LYS 77 HB3 0.03 0.02 0.02 -0.04 1.79 1.81 3n6sA1 LYS 77 HG2 0.02 0.02 0.01 -0.04 1.46 1.47 3n6sA1 LYS 77 HG3 0.04 -0.04 0.05 -0.04 1.46 1.46 3n6sA1 LYS 77 HD2 0.17 -0.04 0.04 -0.04 1.69 1.81 3n6sA1 LYS 77 HD3 0.09 0.05 0.06 -0.04 1.68 1.84 3n6sA1 LYS 77 HE2 -0.02 0.01 0.00 -0.04 2.99 2.94 3n6sA1 LYS 77 HE3 -0.03 -0.04 -0.01 -0.04 2.99 2.87 3n6sA1 ASN 78 H 0.02 0.20 -0.31 -0.55 8.53 7.89 3n6sA1 ASN 78 HA 0.01 0.02 0.41 -0.75 4.76 4.45 3n6sA1 ASN 78 HB2 0.01 -0.01 0.06 -0.04 2.88 2.90 3n6sA1 ASN 78 HB3 0.01 0.01 0.15 -0.04 2.79 2.91 3n6sA1 ASN 78 HD21 0.00 0.01 -0.03 -0.04 7.03 6.97 3n6sA1 ASN 78 HD22 0.00 -0.02 -0.02 -0.04 7.74 7.67 3n6sA1 LEU 79 H 0.01 0.56 0.13 -0.55 8.37 8.52 3n6sA1 LEU 79 HA 0.00 -0.01 0.30 -0.75 4.35 3.90 3n6sA1 LEU 79 HB2 -0.00 0.03 0.06 -0.04 1.64 1.69 3n6sA1 LEU 79 HB3 -0.00 -0.04 -0.01 -0.04 1.64 1.56 3n6sA1 LEU 79 HG 0.00 0.19 0.17 -0.04 1.64 1.96 3n6sA1 LEU 79 HD13 -0.00 -0.05 -0.04 -0.04 0.93 0.80 3n6sA1 LEU 79 HD23 0.00 -0.01 0.03 -0.04 0.89 0.87 3n6sA1 LEU 80 H 0.02 0.57 -0.35 -0.55 8.37 8.06 3n6sA1 LEU 80 HA 0.01 -0.00 0.32 -0.75 4.35 3.92 3n6sA1 LEU 80 HB2 0.06 0.12 0.07 -0.04 1.64 1.85 3n6sA1 LEU 80 HB3 0.06 -0.09 -0.09 -0.04 1.64 1.49 3n6sA1 LEU 80 HG 0.01 0.19 -0.13 -0.04 1.64 1.67 3n6sA1 LEU 80 HD13 0.06 -0.02 -0.12 -0.04 0.93 0.82 3n6sA1 LEU 80 HD23 -0.03 -0.03 -0.10 -0.04 0.89 0.68 3n6sA1 THR 81 H 0.03 0.55 0.10 -0.55 8.28 8.42 3n6sA1 THR 81 HA 0.02 0.05 0.44 -0.75 4.39 4.14 3n6sA1 THR 81 HB 0.02 0.17 0.22 -0.04 4.32 4.69 3n6sA1 THR 81 HG23 0.01 -0.02 -0.09 -0.04 1.22 1.08 3n6sA1 MET 82 H 0.01 0.46 -0.57 -0.55 8.47 7.82 3n6sA1 MET 82 HA 0.01 -0.00 0.55 -0.75 4.52 4.32 3n6sA1 MET 82 HB2 0.01 -0.03 0.03 -0.04 2.15 2.12 3n6sA1 MET 82 HB3 0.00 0.17 0.20 -0.04 2.03 2.36 3n6sA1 MET 82 HG2 0.00 -0.02 0.12 -0.04 2.63 2.69 3n6sA1 MET 82 HG3 0.00 -0.02 0.06 -0.04 2.56 2.57 3n6sA1 MET 82 HE3 0.00 -0.01 -0.05 -0.04 2.10 2.00 3n6sA1 GLY 83 H 0.01 0.53 -0.70 -0.55 8.43 7.72 3n6sA1 GLY 83 HA2 0.01 -0.08 0.33 -0.51 4.01 3.75 3n6sA1 GLY 83 HA3 0.01 0.07 0.60 -0.51 4.01 4.17 3n6sA1 VAL 84 H 0.02 0.83 0.13 -0.55 8.24 8.67 3n6sA1 VAL 84 HA 0.02 0.15 0.36 -0.75 4.13 3.90 3n6sA1 VAL 84 HB 0.01 0.02 -0.01 -0.04 2.12 2.10 3n6sA1 VAL 84 HG13 0.05 -0.03 -0.47 -0.04 0.97 0.47 3n6sA1 VAL 84 HG23 0.03 0.11 -0.12 -0.04 0.95 0.92 3n6sA1 ASP 85 H 0.02 0.24 0.07 -0.55 8.40 8.18 3n6sA1 ASP 85 HA 0.01 0.14 0.78 -0.75 4.63 4.82 3n6sA1 ASP 85 HB2 0.01 0.11 0.13 -0.04 2.71 2.92 3n6sA1 ASP 85 HB3 0.02 0.04 0.24 -0.04 2.70 2.96 3n6sA1 ILE 86 H 0.02 0.39 -0.01 -0.55 8.25 8.10 3n6sA1 ILE 86 HA 0.11 0.06 0.22 -0.75 4.18 3.82 3n6sA1 ILE 86 HB 0.00 0.01 0.09 -0.04 1.89 1.95 3n6sA1 ILE 86 HG12 0.14 -0.03 -0.07 -0.04 1.49 1.48 3n6sA1 ILE 86 HG13 0.05 0.11 -0.05 -0.04 1.21 1.28 3n6sA1 ILE 86 HG23 -0.05 0.01 -0.11 -0.04 0.93 0.73 3n6sA1 ILE 86 HD13 0.07 0.02 0.10 -0.04 0.88 1.03 3n6sA1 ASP 87 H -0.02 0.06 -0.28 -0.55 8.40 7.61 3n6sA1 ASP 87 HA -0.10 0.09 0.34 -0.75 4.63 4.21 3n6sA1 ASP 87 HB2 -0.02 -0.05 0.08 -0.04 2.71 2.68 3n6sA1 ASP 87 HB3 -0.04 0.07 -0.03 -0.04 2.70 2.66 3n6sA1 MET 88 H -0.01 0.08 -0.09 -0.55 8.47 7.90 3n6sA1 MET 88 HA -0.01 0.05 0.37 -0.75 4.52 4.17 3n6sA1 MET 88 HB2 0.01 -0.02 0.14 -0.04 2.15 2.25 3n6sA1 MET 88 HB3 0.02 0.16 -0.06 -0.04 2.03 2.10 3n6sA1 MET 88 HG2 0.00 -0.07 0.04 -0.04 2.63 2.56 3n6sA1 MET 88 HG3 0.01 0.03 0.02 -0.04 2.56 2.58 3n6sA1 MET 88 HE3 0.02 0.02 -0.02 -0.04 2.10 2.08 3n6sA1 ALA 89 H 0.05 0.32 -0.13 -0.55 8.40 8.09 3n6sA1 ALA 89 HA 0.09 0.20 0.50 -0.75 4.34 4.38 3n6sA1 ALA 89 HB3 0.28 -0.00 0.08 -0.04 1.41 1.73 3n6sA1 ARG 90 H -0.19 0.47 -0.12 -0.55 8.46 8.07 3n6sA1 ARG 90 HA -0.14 -0.01 0.15 -0.75 4.34 3.58 3n6sA1 ARG 90 HB2 -1.36 -0.07 0.10 -0.04 1.90 0.53 3n6sA1 ARG 90 HB3 -0.39 0.17 0.12 -0.04 1.80 1.65 3n6sA1 ARG 90 HG2 -0.18 0.03 -0.16 -0.04 1.67 1.32 3n6sA1 ARG 90 HG3 -0.20 -0.06 0.08 -0.04 1.67 1.45 3n6sA1 ARG 90 HD2 -0.17 -0.02 -0.02 -0.04 3.22 2.96 3n6sA1 ARG 90 HD3 -0.31 -0.04 0.01 -0.04 3.22 2.84 3n6sA1 LYS 91 H -0.04 0.27 -0.67 -0.55 8.42 7.43 3n6sA1 LYS 91 HA -0.03 -0.02 0.56 -0.75 4.32 4.08 3n6sA1 LYS 91 HB2 -0.01 0.23 0.19 -0.04 1.87 2.24 3n6sA1 LYS 91 HB3 -0.01 -0.10 0.06 -0.04 1.79 1.70 3n6sA1 LYS 91 HG2 -0.05 0.33 0.05 -0.04 1.46 1.75 3n6sA1 LYS 91 HG3 -0.02 -0.16 -0.04 -0.04 1.46 1.20 3n6sA1 LYS 91 HD2 -0.02 -0.02 -0.00 -0.04 1.69 1.61 3n6sA1 LYS 91 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.57 3n6sA1 LYS 91 HE2 -0.02 -0.03 -0.04 -0.04 2.99 2.86 3n6sA1 LYS 91 HE3 -0.04 -0.02 -0.09 -0.04 2.99 2.80 3n6sA1 ARG 92 H 0.02 0.49 0.07 -0.55 8.46 8.49 3n6sA1 ARG 92 HA 0.01 0.03 0.56 -0.75 4.34 4.18 3n6sA1 ARG 92 HB2 0.02 0.03 0.25 -0.04 1.90 2.16 3n6sA1 ARG 92 HB3 0.01 -0.07 0.07 -0.04 1.80 1.77 3n6sA1 ARG 92 HG2 0.02 -0.08 0.03 -0.04 1.67 1.60 3n6sA1 ARG 92 HG3 0.02 0.12 0.08 -0.04 1.67 1.86 3n6sA1 ARG 92 HD2 0.04 0.11 0.11 -0.04 3.22 3.44 3n6sA1 ARG 92 HD3 0.05 -0.02 0.10 -0.04 3.22 3.31 3n6sA1 GLN 93 H 0.06 0.54 0.11 -0.55 8.47 8.63 3n6sA1 GLN 93 HA -0.01 0.22 0.99 -0.75 4.36 4.80 3n6sA1 GLN 93 HB2 -0.08 0.02 0.14 -0.04 2.15 2.18 3n6sA1 GLN 93 HB3 -0.08 -0.17 0.08 -0.04 2.02 1.80 3n6sA1 GLN 93 HG2 -0.12 -0.01 0.01 -0.04 2.40 2.23 3n6sA1 GLN 93 HG3 -0.12 0.14 -0.21 -0.04 2.39 2.17 3n6sA1 GLN 93 HE21 -1.11 -0.03 -0.05 -0.04 6.97 5.74 3n6sA1 GLN 93 HE22 -0.27 0.06 -0.03 -0.04 7.69 7.42 3n6sA1 PRO 94 HA 0.19 0.10 0.46 -0.51 4.44 4.68 3n6sA1 PRO 94 HB2 -0.08 -0.09 0.08 -0.04 2.28 2.15 3n6sA1 PRO 94 HB3 0.03 0.04 0.09 -0.04 2.02 2.14 3n6sA1 PRO 94 HG2 -0.02 -0.02 0.06 -0.04 2.03 2.02 3n6sA1 PRO 94 HG3 0.01 0.32 0.02 -0.04 2.03 2.33 3n6sA1 PRO 94 HD2 -0.01 -0.01 0.15 -0.04 3.68 3.77 3n6sA1 PRO 94 HD3 0.01 0.42 -0.80 -0.04 3.65 3.24 3n6sA1 GLY 95 H -0.05 0.22 -0.07 -0.55 8.43 7.99 3n6sA1 GLY 95 HA2 -0.20 0.04 0.24 -0.51 4.01 3.59 3n6sA1 GLY 95 HA3 -0.07 0.08 0.24 -0.51 4.01 3.74 3n6sA1 VAL 96 H 0.02 0.22 -0.67 -0.55 8.24 7.26 3n6sA1 VAL 96 HA -0.09 0.03 0.35 -0.75 4.13 3.67 3n6sA1 VAL 96 HB -0.24 0.28 0.02 -0.04 2.12 2.13 3n6sA1 VAL 96 HG13 -0.42 -0.01 -0.23 -0.04 0.97 0.26 3n6sA1 VAL 96 HG23 -0.15 -0.05 -0.12 -0.04 0.95 0.59 3n6sA1 PHE 97 H 0.34 0.62 -0.06 -0.55 8.34 8.69 3n6sA1 PHE 97 HA 0.02 0.05 0.49 -0.75 4.62 4.42 3n6sA1 PHE 97 HB2 0.12 0.16 0.15 -0.04 3.15 3.53 3n6sA1 PHE 97 HB3 0.00 -0.06 0.07 -0.04 3.06 3.03 3n6sA1 PHE 97 HD2 0.01 0.09 0.08 -0.04 7.28 7.42 3n6sA1 PHE 97 HE2 -0.02 -0.00 -0.25 -0.04 7.38 7.07 3n6sA1 PHE 97 HZ -0.02 -0.03 -0.03 -0.04 7.32 7.19 3n6sA1 HIS 98 H 0.43 0.23 -0.20 -0.55 8.41 8.33 3n6sA1 HIS 98 HA 0.05 0.04 0.56 -0.75 4.63 4.53 3n6sA1 HIS 98 HB2 0.03 0.08 0.03 -0.04 3.26 3.36 3n6sA1 HIS 98 HB3 0.02 -0.04 0.13 -0.04 3.20 3.27 3n6sA1 HIS 98 HD2 0.01 -0.01 0.00 -0.04 6.97 6.93 3n6sA1 HIS 98 HE1 0.01 0.02 -0.06 -0.04 7.75 7.68 3n6sA1 ARG 99 H 0.07 0.16 -0.91 -0.55 8.46 7.23 3n6sA1 ARG 99 HA 0.03 0.05 0.59 -0.75 4.34 4.25 3n6sA1 ARG 99 HB2 -0.01 -0.04 0.04 -0.04 1.90 1.85 3n6sA1 ARG 99 HB3 -0.03 0.55 0.17 -0.04 1.80 2.44 3n6sA1 ARG 99 HG2 -0.05 -0.10 -0.17 -0.04 1.67 1.31 3n6sA1 ARG 99 HG3 -0.02 -0.01 -0.60 -0.04 1.67 1.00 3n6sA1 ARG 99 HD2 -0.02 0.18 -0.02 -0.04 3.22 3.33 3n6sA1 ARG 99 HD3 -0.01 -0.06 0.05 -0.04 3.22 3.16 3n6sA1 MET 100 H 0.01 0.19 0.18 -0.55 8.47 8.30 3n6sA1 MET 100 HA -0.00 0.08 0.94 -0.75 4.52 4.79 3n6sA1 MET 100 HB2 0.00 -0.00 -0.02 -0.04 2.15 2.09 3n6sA1 MET 100 HB3 0.01 -0.04 0.05 -0.04 2.03 2.01 3n6sA1 MET 100 HG2 0.01 -0.03 0.07 -0.04 2.63 2.65 3n6sA1 MET 100 HG3 0.01 0.01 0.05 -0.04 2.56 2.59 3n6sA1 MET 100 HE3 0.02 0.02 0.05 -0.04 2.10 2.15 3n6sA1 ILE 101 H -0.01 0.02 0.13 -0.55 8.25 7.84 3n6sA1 ILE 101 HA -0.01 -0.04 0.37 -0.75 4.18 3.75 3n6sA1 ILE 101 HB -0.00 0.20 0.37 -0.04 1.89 2.41 3n6sA1 ILE 101 HG12 0.00 -0.03 -0.02 -0.04 1.49 1.40 3n6sA1 ILE 101 HG13 0.00 -0.10 -0.56 -0.04 1.21 0.50 3n6sA1 ILE 101 HG23 -0.00 -0.01 -0.01 -0.04 0.93 0.87 3n6sA1 ILE 101 HD13 0.00 0.02 -0.02 -0.04 0.88 0.83 3n6sA1 THR 102 H -0.02 -0.00 0.05 -0.55 8.28 7.76 3n6sA1 THR 102 HA -0.04 0.31 0.74 -0.75 4.39 4.65 3n6sA1 THR 102 HB -0.07 -0.08 -0.08 -0.04 4.32 4.05 3n6sA1 THR 102 HG23 -0.09 0.04 -0.21 -0.04 1.22 0.92 3n6sA1 ASN 103 H -0.03 0.44 -0.05 -0.55 8.53 8.34 3n6sA1 ASN 103 HA -0.01 0.02 0.57 -0.75 4.76 4.59 3n6sA1 ASN 103 HB2 -0.00 0.47 -0.00 -0.04 2.88 3.30 3n6sA1 ASN 103 HB3 0.00 -0.17 0.11 -0.04 2.79 2.69 3n6sA1 ASN 103 HD21 0.00 -0.03 0.00 -0.04 7.03 6.96 3n6sA1 ASN 103 HD22 0.00 -0.00 -0.31 -0.04 7.74 7.39 3n6sA1 GLU 104 H -0.04 0.05 -0.65 -0.55 8.60 7.41 3n6sA1 GLU 104 HA -0.04 0.10 0.38 -0.75 4.29 3.97 3n6sA1 GLU 104 HB2 -0.03 0.08 -0.16 -0.04 2.09 1.94 3n6sA1 GLU 104 HB3 -0.06 0.05 -0.01 -0.04 1.99 1.93 3n6sA1 GLU 104 HG2 -0.06 0.01 -0.10 -0.04 2.34 2.15 3n6sA1 GLU 104 HG3 -0.03 0.01 -0.15 -0.04 2.34 2.13 3n6sA1 GLN 105 H -0.01 0.12 -0.16 -0.55 8.47 7.88 3n6sA1 GLN 105 HA -0.00 0.09 0.31 -0.75 4.36 4.01 3n6sA1 GLN 105 HB2 -0.00 0.01 0.08 -0.04 2.15 2.19 3n6sA1 GLN 105 HB3 -0.00 -0.07 0.09 -0.04 2.02 2.00 3n6sA1 GLN 105 HG2 0.00 0.02 -0.22 -0.04 2.40 2.16 3n6sA1 GLN 105 HG3 -0.00 0.03 -0.03 -0.04 2.39 2.35 3n6sA1 GLN 105 HE21 -0.00 0.00 0.01 -0.04 6.97 6.94 3n6sA1 GLN 105 HE22 -0.00 -0.02 0.01 -0.04 7.69 7.64 3n6sA1 ASP 106 H 0.01 0.10 -0.14 -0.55 8.40 7.81 3n6sA1 ASP 106 HA 0.02 0.01 0.34 -0.75 4.63 4.25 3n6sA1 ASP 106 HB2 0.02 0.07 0.12 -0.04 2.71 2.88 3n6sA1 ASP 106 HB3 0.05 0.00 -0.02 -0.04 2.70 2.69 3n6sA1 LEU 107 H 0.01 0.51 -0.23 -0.55 8.37 8.12 3n6sA1 LEU 107 HA 0.03 -0.04 0.32 -0.75 4.35 3.91 3n6sA1 LEU 107 HB2 -0.00 0.19 0.07 -0.04 1.64 1.86 3n6sA1 LEU 107 HB3 -0.01 0.19 0.15 -0.04 1.64 1.92 3n6sA1 LEU 107 HG 0.01 -0.08 -0.30 -0.04 1.64 1.23 3n6sA1 LEU 107 HD13 0.06 0.03 -0.06 -0.04 0.93 0.92 3n6sA1 LEU 107 HD23 -0.09 -0.01 -0.30 -0.04 0.89 0.45 3n6sA1 LYS 108 H 0.01 0.54 -0.19 -0.55 8.42 8.23 3n6sA1 LYS 108 HA 0.02 -0.03 0.29 -0.75 4.32 3.85 3n6sA1 LYS 108 HB2 0.01 0.08 0.12 -0.04 1.87 2.03 3n6sA1 LYS 108 HB3 0.00 -0.06 0.02 -0.04 1.79 1.71 3n6sA1 LYS 108 HG2 -0.01 -0.08 -0.02 -0.04 1.46 1.32 3n6sA1 LYS 108 HG3 -0.00 0.29 0.05 -0.04 1.46 1.75 3n6sA1 LYS 108 HD2 -0.00 -0.04 -0.03 -0.04 1.69 1.58 3n6sA1 LYS 108 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.60 3n6sA1 LYS 108 HE2 -0.01 -0.05 -0.13 -0.04 2.99 2.76 3n6sA1 LYS 108 HE3 -0.01 -0.13 -0.23 -0.04 2.99 2.58 3n6sA1 MET 109 H 0.02 0.35 -0.12 -0.55 8.47 8.18 3n6sA1 MET 109 HA -0.01 0.00 0.38 -0.75 4.52 4.14 3n6sA1 MET 109 HB2 0.00 -0.02 0.11 -0.04 2.15 2.21 3n6sA1 MET 109 HB3 0.02 0.10 0.14 -0.04 2.03 2.24 3n6sA1 MET 109 HG2 -0.05 -0.00 -0.13 -0.04 2.63 2.40 3n6sA1 MET 109 HG3 -0.03 -0.02 0.04 -0.04 2.56 2.52 3n6sA1 MET 109 HE3 -0.04 0.00 -0.02 -0.04 2.10 2.00 3n6sA1 PHE 110 H 0.14 0.49 -0.13 -0.55 8.34 8.29 3n6sA1 PHE 110 HA -0.13 -0.01 0.41 -0.75 4.62 4.14 3n6sA1 PHE 110 HB2 -0.06 -0.04 0.10 -0.04 3.15 3.11 3n6sA1 PHE 110 HB3 -0.07 0.16 0.19 -0.04 3.06 3.30 3n6sA1 PHE 110 HD2 -0.20 -0.02 -0.26 -0.04 7.28 6.76 3n6sA1 PHE 110 HE2 -0.45 0.03 -0.07 -0.04 7.38 6.85 3n6sA1 PHE 110 HZ -0.11 0.02 -0.23 -0.04 7.32 6.96 3n6sA1 LEU 111 H 0.16 0.52 -0.02 -0.55 8.37 8.49 3n6sA1 LEU 111 HA -0.03 0.01 0.28 -0.75 4.35 3.86 3n6sA1 LEU 111 HB2 0.03 0.10 0.03 -0.04 1.64 1.75 3n6sA1 LEU 111 HB3 0.03 -0.06 -0.03 -0.04 1.64 1.54 3n6sA1 LEU 111 HG 0.08 0.22 0.05 -0.04 1.64 1.95 3n6sA1 LEU 111 HD13 0.04 -0.02 -0.11 -0.04 0.93 0.80 3n6sA1 LEU 111 HD23 0.10 -0.01 -0.07 -0.04 0.89 0.87 3n6sA1 LEU 112 H -0.01 0.56 -0.35 -0.55 8.37 8.02 3n6sA1 LEU 112 HA -0.04 -0.06 0.48 -0.75 4.35 3.98 3n6sA1 LEU 112 HB2 -0.02 0.16 0.13 -0.04 1.64 1.87 3n6sA1 LEU 112 HB3 -0.05 0.13 0.14 -0.04 1.64 1.83 3n6sA1 LEU 112 HG -0.03 -0.05 0.03 -0.04 1.64 1.55 3n6sA1 LEU 112 HD13 -0.01 0.01 0.05 -0.04 0.93 0.93 3n6sA1 LEU 112 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.80 3n6sA1 SER 113 H -0.15 0.64 -0.06 -0.55 8.46 8.34 3n6sA1 SER 113 HA -0.14 -0.03 0.44 -0.75 4.49 4.01 3n6sA1 SER 113 HB2 -0.23 -0.10 0.12 -0.04 3.95 3.69 3n6sA1 SER 113 HB3 -0.23 0.04 0.17 -0.04 3.93 3.87 3n6sA1 LYS 114 H -0.23 0.36 -0.56 -0.55 8.42 7.43 3n6sA1 LYS 114 HA -0.21 0.09 0.73 -0.75 4.32 4.17 3n6sA1 LYS 114 HB2 -0.49 0.07 0.03 -0.04 1.87 1.44 3n6sA1 LYS 114 HB3 -0.23 -0.02 0.04 -0.04 1.79 1.54 3n6sA1 LYS 114 HG2 -2.26 -0.04 -0.04 -0.04 1.46 -0.92 3n6sA1 LYS 114 HG3 -0.47 -0.06 0.02 -0.04 1.46 0.92 3n6sA1 LYS 114 HD2 -0.58 0.03 -0.40 -0.04 1.69 0.70 3n6sA1 LYS 114 HD3 -1.00 0.06 -0.16 -0.04 1.68 0.54 3n6sA1 LYS 114 HE2 -0.78 -0.03 -0.08 -0.04 2.99 2.06 3n6sA1 LYS 114 HE3 -1.34 -0.02 -0.08 -0.04 2.99 1.51 3n6sA1 GLY 115 H -0.08 0.47 -0.37 -0.55 8.43 7.90 3n6sA1 GLY 115 HA2 -0.02 0.02 0.31 -0.51 4.01 3.80 3n6sA1 GLY 115 HA3 -0.01 0.01 0.44 -0.51 4.01 3.93 3n6sA1 ALA 116 H -0.02 0.23 0.09 -0.55 8.40 8.15 3n6sA1 ALA 116 HA 0.03 0.14 0.89 -0.75 4.34 4.64 3n6sA1 ALA 116 HB3 0.03 0.01 -0.19 -0.04 1.41 1.22 3n6sA1 SER 117 H 0.02 0.18 0.09 -0.55 8.46 8.20 3n6sA1 SER 117 HA 0.01 0.09 0.38 -0.75 4.49 4.21 3n6sA1 SER 117 HB2 0.01 0.05 0.12 -0.04 3.95 4.09 3n6sA1 SER 117 HB3 0.02 0.13 0.16 -0.04 3.93 4.19 3n6sA1 LYS 118 H 0.00 0.20 0.21 -0.55 8.42 8.28 3n6sA1 LYS 118 HA 0.01 0.10 0.38 -0.75 4.32 4.05 3n6sA1 LYS 118 HB2 0.00 0.09 0.09 -0.04 1.87 2.01 3n6sA1 LYS 118 HB3 0.00 0.05 0.16 -0.04 1.79 1.97 3n6sA1 LYS 118 HG2 0.00 -0.04 0.11 -0.04 1.46 1.49 3n6sA1 LYS 118 HG3 0.01 -0.02 -0.06 -0.04 1.46 1.34 3n6sA1 LYS 118 HD2 0.00 0.02 0.03 -0.04 1.69 1.70 3n6sA1 LYS 118 HD3 0.00 -0.00 0.01 -0.04 1.68 1.64 3n6sA1 LYS 118 HE2 0.00 -0.01 -0.07 -0.04 2.99 2.87 3n6sA1 LYS 118 HE3 0.00 0.04 -0.03 -0.04 2.99 2.96 3n6sA1 GLU 119 H 0.01 0.00 -0.40 -0.55 8.60 7.67 3n6sA1 GLU 119 HA 0.01 0.14 0.44 -0.75 4.29 4.13 3n6sA1 GLU 119 HB2 0.01 -0.10 0.08 -0.04 2.09 2.05 3n6sA1 GLU 119 HB3 0.01 0.07 -0.03 -0.04 1.99 2.00 3n6sA1 GLU 119 HG2 0.01 0.06 0.03 -0.04 2.34 2.40 3n6sA1 GLU 119 HG3 0.01 -0.05 0.03 -0.04 2.34 2.29 3n6sA1 VAL 120 H 0.02 0.10 -0.07 -0.55 8.24 7.74 3n6sA1 VAL 120 HA 0.02 0.07 0.29 -0.75 4.13 3.76 3n6sA1 VAL 120 HB 0.04 0.06 0.02 -0.04 2.12 2.20 3n6sA1 VAL 120 HG13 0.03 -0.01 0.04 -0.04 0.97 0.99 3n6sA1 VAL 120 HG23 0.03 0.06 -0.08 -0.04 0.95 0.92 3n6sA1 ILE 121 H 0.02 0.53 -0.32 -0.55 8.25 7.93 3n6sA1 ILE 121 HA 0.02 0.04 0.34 -0.75 4.18 3.83 3n6sA1 ILE 121 HB 0.01 0.10 0.04 -0.04 1.89 2.00 3n6sA1 ILE 121 HG12 0.03 -0.04 -0.12 -0.04 1.49 1.31 3n6sA1 ILE 121 HG13 0.02 0.08 -0.36 -0.04 1.21 0.91 3n6sA1 ILE 121 HG23 0.00 -0.01 -0.21 -0.04 0.93 0.67 3n6sA1 ILE 121 HD13 0.01 -0.02 -0.13 -0.04 0.88 0.70 3n6sA1 ALA 122 H 0.01 0.54 -0.17 -0.55 8.40 8.23 3n6sA1 ALA 122 HA 0.00 -0.02 0.40 -0.75 4.34 3.97 3n6sA1 ALA 122 HB3 0.01 0.03 -0.19 -0.04 1.41 1.22 3n6sA1 SER 123 H 0.02 0.35 -0.33 -0.55 8.46 7.95 3n6sA1 SER 123 HA 0.02 -0.02 0.49 -0.75 4.49 4.22 3n6sA1 SER 123 HB2 0.02 -0.04 0.07 -0.04 3.95 3.96 3n6sA1 SER 123 HB3 0.03 0.11 0.20 -0.04 3.93 4.23 3n6sA1 ILE 124 H 0.02 0.43 -0.34 -0.55 8.25 7.81 3n6sA1 ILE 124 HA 0.03 0.09 0.43 -0.75 4.18 3.99 3n6sA1 ILE 124 HB -0.01 0.14 0.12 -0.04 1.89 2.10 3n6sA1 ILE 124 HG12 0.06 0.05 -0.17 -0.04 1.49 1.39 3n6sA1 ILE 124 HG13 0.04 0.38 0.02 -0.04 1.21 1.61 3n6sA1 ILE 124 HG23 -0.03 -0.02 -0.15 -0.04 0.93 0.69 3n6sA1 ILE 124 HD13 0.09 -0.04 -0.14 -0.04 0.88 0.74 3n6sA1 ILE 125 H -0.03 0.42 -0.10 -0.55 8.25 8.00 3n6sA1 ILE 125 HA -0.08 0.13 0.22 -0.75 4.18 3.69 3n6sA1 ILE 125 HB -0.02 0.04 -0.05 -0.04 1.89 1.83 3n6sA1 ILE 125 HG12 -0.10 -0.04 -0.06 -0.04 1.49 1.25 3n6sA1 ILE 125 HG13 -0.04 0.35 0.09 -0.04 1.21 1.56 3n6sA1 ILE 125 HG23 -0.07 -0.02 -0.04 -0.04 0.93 0.76 3n6sA1 ILE 125 HD13 -0.04 -0.03 -0.10 -0.04 0.88 0.68 3n6sA1 SER 126 H 0.01 0.35 -0.59 -0.55 8.46 7.69 3n6sA1 SER 126 HA 0.04 -0.05 0.34 -0.75 4.49 4.07 3n6sA1 SER 126 HB2 0.03 0.28 0.15 -0.04 3.95 4.37 3n6sA1 SER 126 HB3 0.03 -0.09 0.04 -0.04 3.93 3.88 3n6sA1 ARG 127 H 0.04 0.38 -0.18 -0.55 8.46 8.14 3n6sA1 ARG 127 HA 0.06 0.06 0.47 -0.75 4.34 4.17 3n6sA1 ARG 127 HB2 0.07 0.12 0.12 -0.04 1.90 2.17 3n6sA1 ARG 127 HB3 0.09 -0.06 0.04 -0.04 1.80 1.83 3n6sA1 ARG 127 HG2 0.05 -0.04 0.03 -0.04 1.67 1.67 3n6sA1 ARG 127 HG3 0.04 -0.02 0.02 -0.04 1.67 1.68 3n6sA1 ARG 127 HD2 0.06 -0.02 0.04 -0.04 3.22 3.26 3n6sA1 ARG 127 HD3 0.04 -0.05 0.03 -0.04 3.22 3.21 3n6sA1 TYR 128 H 0.08 0.45 -0.37 -0.55 8.29 7.89 3n6sA1 TYR 128 HA -0.01 0.15 0.70 -0.75 4.56 4.65 3n6sA1 TYR 128 HB2 0.02 -0.01 -0.22 -0.04 3.06 2.81 3n6sA1 TYR 128 HB3 -0.11 0.02 0.06 -0.04 2.98 2.90 3n6sA1 TYR 128 HD2 -0.06 -0.01 -0.08 -0.04 7.15 6.96 3n6sA1 TYR 128 HE2 0.08 0.07 -0.19 -0.04 6.85 6.76 3n6sA1 PRO 129 HA -0.12 0.11 0.46 -0.51 4.44 4.38 3n6sA1 PRO 129 HB2 -0.18 -0.03 0.02 -0.04 2.28 2.05 3n6sA1 PRO 129 HB3 -0.19 -0.02 0.04 -0.04 2.02 1.81 3n6sA1 PRO 129 HG2 0.04 -0.01 0.11 -0.04 2.03 2.13 3n6sA1 PRO 129 HG3 0.09 0.02 0.11 -0.04 2.03 2.20 3n6sA1 PRO 129 HD2 -0.15 0.08 0.04 -0.04 3.68 3.61 3n6sA1 PRO 129 HD3 -0.01 0.32 -0.38 -0.04 3.65 3.54 3n6sA1 ARG 130 H -0.55 0.17 -0.38 -0.55 8.46 7.15 3n6sA1 ARG 130 HA -0.16 -0.00 0.17 -0.75 4.34 3.59 3n6sA1 ARG 130 HB2 -0.38 -0.01 0.02 -0.04 1.90 1.49 3n6sA1 ARG 130 HB3 -0.48 0.08 -0.10 -0.04 1.80 1.26 3n6sA1 ARG 130 HG2 0.11 0.07 -0.08 -0.04 1.67 1.73 3n6sA1 ARG 130 HG3 -0.04 -0.07 0.05 -0.04 1.67 1.57 3n6sA1 ARG 130 HD2 0.10 0.07 -0.07 -0.04 3.22 3.27 3n6sA1 ARG 130 HD3 0.05 -0.00 -0.05 -0.04 3.22 3.18 3n6sA1 ALA 131 H -0.08 0.46 -0.60 -0.55 8.40 7.64 3n6sA1 ALA 131 HA -0.10 0.05 0.34 -0.75 4.34 3.87 3n6sA1 ALA 131 HB3 -0.68 0.01 -0.04 -0.04 1.41 0.67 3n6sA1 ILE 132 H -0.13 0.49 -0.17 -0.55 8.25 7.89 3n6sA1 ILE 132 HA -0.06 0.03 0.18 -0.75 4.18 3.57 3n6sA1 ILE 132 HB -0.14 0.11 0.02 -0.04 1.89 1.84 3n6sA1 ILE 132 HG12 -0.09 -0.12 0.01 -0.04 1.49 1.25 3n6sA1 ILE 132 HG13 -0.13 0.13 0.08 -0.04 1.21 1.25 3n6sA1 ILE 132 HG23 -0.08 -0.08 -0.22 -0.04 0.93 0.51 3n6sA1 ILE 132 HD13 -0.19 -0.01 -0.04 -0.04 0.88 0.60 3n6sA1 THR 133 H -0.05 0.31 -0.37 -0.55 8.28 7.62 3n6sA1 THR 133 HA -0.03 -0.08 0.27 -0.75 4.39 3.80 3n6sA1 THR 133 HB 0.02 0.30 0.11 -0.04 4.32 4.71 3n6sA1 THR 133 HG23 0.01 -0.03 -0.11 -0.04 1.22 1.04 3n6sA1 ARG 134 H 0.05 0.41 -0.38 -0.55 8.46 7.99 3n6sA1 ARG 134 HA 0.03 -0.00 0.40 -0.75 4.34 4.01 3n6sA1 ARG 134 HB2 0.11 0.05 -0.00 -0.04 1.90 2.01 3n6sA1 ARG 134 HB3 0.05 -0.10 0.04 -0.04 1.80 1.74 3n6sA1 ARG 134 HG2 0.09 -0.12 -0.10 -0.04 1.67 1.50 3n6sA1 ARG 134 HG3 0.21 0.12 0.03 -0.04 1.67 1.99 3n6sA1 ARG 134 HD2 0.15 0.07 -0.06 -0.04 3.22 3.34 3n6sA1 ARG 134 HD3 0.06 -0.14 -0.10 -0.04 3.22 2.99 3n6sA1 THR 135 H 0.01 0.05 0.21 -0.55 8.28 8.00 3n6sA1 THR 135 HA 0.01 0.20 0.47 -0.75 4.39 4.32 3n6sA1 THR 135 HB 0.02 0.03 0.17 -0.04 4.32 4.50 3n6sA1 THR 135 HG23 0.01 0.04 0.14 -0.04 1.22 1.37 3n6sA1 PRO 136 HA -0.04 0.15 0.45 -0.51 4.44 4.49 3n6sA1 PRO 136 HB2 0.13 0.03 -0.01 -0.04 2.28 2.40 3n6sA1 PRO 136 HB3 0.26 0.08 0.05 -0.04 2.02 2.37 3n6sA1 PRO 136 HG2 0.06 0.04 0.07 -0.04 2.03 2.17 3n6sA1 PRO 136 HG3 0.06 0.08 -0.00 -0.04 2.03 2.13 3n6sA1 PRO 136 HD2 0.04 0.04 0.24 -0.04 3.68 3.96 3n6sA1 PRO 136 HD3 0.02 0.22 0.27 -0.04 3.65 4.13 3n6sA1 GLU 137 H 0.06 0.14 -0.08 -0.55 8.60 8.16 3n6sA1 GLU 137 HA 0.10 0.13 0.42 -0.75 4.29 4.18 3n6sA1 GLU 137 HB2 0.05 0.03 0.10 -0.04 2.09 2.22 3n6sA1 GLU 137 HB3 0.04 -0.02 0.05 -0.04 1.99 2.02 3n6sA1 GLU 137 HG2 0.04 0.00 -0.11 -0.04 2.34 2.24 3n6sA1 GLU 137 HG3 0.05 0.01 0.08 -0.04 2.34 2.44 3n6sA1 ASN 138 H 0.02 0.07 -0.30 -0.55 8.53 7.78 3n6sA1 ASN 138 HA 0.02 0.08 0.61 -0.75 4.76 4.72 3n6sA1 ASN 138 HB2 0.01 -0.04 0.11 -0.04 2.88 2.92 3n6sA1 ASN 138 HB3 -0.00 0.10 0.13 -0.04 2.79 2.97 3n6sA1 ASN 138 HD21 -0.02 0.39 0.19 -0.04 7.03 7.54 3n6sA1 ASN 138 HD22 0.00 -0.07 0.09 -0.04 7.74 7.71 3n6sA1 LEU 139 H -0.05 0.46 -0.09 -0.55 8.37 8.14 3n6sA1 LEU 139 HA -0.06 0.07 0.37 -0.75 4.35 3.97 3n6sA1 LEU 139 HB2 -0.46 0.01 0.14 -0.04 1.64 1.29 3n6sA1 LEU 139 HB3 -0.88 -0.01 -0.08 -0.04 1.64 0.62 3n6sA1 LEU 139 HG -0.18 0.03 -0.09 -0.04 1.64 1.36 3n6sA1 LEU 139 HD13 0.06 0.00 -0.05 -0.04 0.93 0.90 3n6sA1 LEU 139 HD23 -0.01 0.10 -0.10 -0.04 0.89 0.84 3n6sA1 SER 140 H 0.18 0.47 -0.31 -0.55 8.46 8.24 3n6sA1 SER 140 HA 0.65 0.04 0.35 -0.75 4.49 4.77 3n6sA1 SER 140 HB2 0.16 -0.03 -0.01 -0.04 3.95 4.02 3n6sA1 SER 140 HB3 0.38 0.01 0.08 -0.04 3.93 4.35 3n6sA1 LYS 141 H 0.12 0.31 -0.21 -0.55 8.42 8.09 3n6sA1 LYS 141 HA 0.13 0.04 0.44 -0.75 4.32 4.18 3n6sA1 LYS 141 HB2 0.07 0.05 0.15 -0.04 1.87 2.10 3n6sA1 LYS 141 HB3 0.05 0.04 0.15 -0.04 1.79 1.99 3n6sA1 LYS 141 HG2 0.08 -0.03 -0.07 -0.04 1.46 1.40 3n6sA1 LYS 141 HG3 0.07 0.01 0.03 -0.04 1.46 1.52 3n6sA1 LYS 141 HD2 0.04 -0.00 0.01 -0.04 1.69 1.69 3n6sA1 LYS 141 HD3 0.04 -0.04 -0.03 -0.04 1.68 1.61 3n6sA1 LYS 141 HE2 0.05 0.02 -0.06 -0.04 2.99 2.96 3n6sA1 LYS 141 HE3 0.04 0.02 -0.03 -0.04 2.99 2.98 3n6sA1 ARG 142 H 0.04 0.50 -0.01 -0.55 8.46 8.44 3n6sA1 ARG 142 HA 0.00 -0.03 0.36 -0.75 4.34 3.91 3n6sA1 ARG 142 HB2 -0.20 -0.02 0.08 -0.04 1.90 1.72 3n6sA1 ARG 142 HB3 -0.26 0.07 0.11 -0.04 1.80 1.69 3n6sA1 ARG 142 HG2 -1.61 -0.01 -0.18 -0.04 1.67 -0.18 3n6sA1 ARG 142 HG3 -0.35 -0.07 -0.00 -0.04 1.67 1.20 3n6sA1 ARG 142 HD2 -0.76 -0.04 0.01 -0.04 3.22 2.39 3n6sA1 ARG 142 HD3 -1.19 0.19 0.06 -0.04 3.22 2.24 3n6sA1 TRP 143 H 0.41 0.70 -0.25 -0.55 7.97 8.28 3n6sA1 TRP 143 HA 0.17 -0.00 0.39 -0.75 4.62 4.42 3n6sA1 TRP 143 HB2 0.19 0.07 0.07 -0.04 3.23 3.52 3n6sA1 TRP 143 HB3 0.22 0.14 0.11 -0.04 3.23 3.65 3n6sA1 TRP 143 HD1 0.08 0.00 -0.32 -0.04 7.22 6.94 3n6sA1 TRP 143 HE1 0.02 -0.06 -0.06 -0.04 10.20 10.05 3n6sA1 TRP 143 HE3 -0.64 0.02 -0.06 -0.04 7.59 6.87 3n6sA1 TRP 143 HZ2 -0.04 0.10 0.10 -0.04 7.44 7.55 3n6sA1 TRP 143 HZ3 -0.48 -0.00 -0.10 -0.04 7.13 6.50 3n6sA1 TRP 143 HH2 -0.13 0.02 -0.10 -0.04 7.19 6.94 3n6sA1 ASP 144 H 0.35 0.51 -0.16 -0.55 8.40 8.56 3n6sA1 ASP 144 HA 0.28 -0.03 0.37 -0.75 4.63 4.50 3n6sA1 ASP 144 HB2 0.17 0.11 0.20 -0.04 2.71 3.15 3n6sA1 ASP 144 HB3 0.14 -0.08 0.03 -0.04 2.70 2.75 3n6sA1 LEU 145 H 0.17 0.60 -0.15 -0.55 8.37 8.44 3n6sA1 LEU 145 HA 0.11 -0.02 0.47 -0.75 4.35 4.15 3n6sA1 LEU 145 HB2 0.19 0.23 0.16 -0.04 1.64 2.18 3n6sA1 LEU 145 HB3 0.13 -0.02 -0.04 -0.04 1.64 1.66 3n6sA1 LEU 145 HG 0.10 0.05 -0.03 -0.04 1.64 1.71 3n6sA1 LEU 145 HD13 0.06 -0.03 -0.08 -0.04 0.93 0.84 3n6sA1 LEU 145 HD23 0.07 -0.02 -0.02 -0.04 0.89 0.89 3n6sA1 TRP 146 H 0.40 0.53 -0.13 -0.55 7.97 8.22 3n6sA1 TRP 146 HA -0.21 0.00 0.42 -0.75 4.62 4.08 3n6sA1 TRP 146 HB2 -0.31 0.24 0.18 -0.04 3.23 3.30 3n6sA1 TRP 146 HB3 -0.34 -0.10 -0.02 -0.04 3.23 2.74 3n6sA1 TRP 146 HD1 -0.14 0.01 0.00 -0.04 7.22 7.05 3n6sA1 TRP 146 HE1 -0.25 0.02 -0.08 -0.04 10.20 9.85 3n6sA1 TRP 146 HE3 -0.34 -0.07 -0.03 -0.04 7.59 7.11 3n6sA1 TRP 146 HZ2 -0.02 0.02 -0.21 -0.04 7.44 7.19 3n6sA1 TRP 146 HZ3 -0.16 0.02 -0.04 -0.04 7.13 6.91 3n6sA1 TRP 146 HH2 -0.01 0.01 -0.07 -0.04 7.19 7.08 3n6sA1 ARG 147 H 0.10 0.41 -0.36 -0.55 8.46 8.06 3n6sA1 ARG 147 HA 0.02 -0.13 0.22 -0.75 4.34 3.70 3n6sA1 ARG 147 HB2 0.12 0.35 0.15 -0.04 1.90 2.48 3n6sA1 ARG 147 HB3 0.10 -0.07 -0.04 -0.04 1.80 1.74 3n6sA1 ARG 147 HG2 0.18 0.28 -0.05 -0.04 1.67 2.04 3n6sA1 ARG 147 HG3 0.27 -0.05 -0.06 -0.04 1.67 1.80 3n6sA1 ARG 147 HD2 -0.06 -0.00 -0.19 -0.04 3.22 2.92 3n6sA1 ARG 147 HD3 0.39 -0.02 -0.16 -0.04 3.22 3.38 3n6sA1 LYS 148 H 0.06 0.43 -0.34 -0.55 8.42 8.02 3n6sA1 LYS 148 HA 0.04 -0.02 0.39 -0.75 4.32 3.98 3n6sA1 LYS 148 HB2 0.04 0.32 0.19 -0.04 1.87 2.37 3n6sA1 LYS 148 HB3 0.10 -0.06 -0.02 -0.04 1.79 1.77 3n6sA1 LYS 148 HG2 0.06 -0.01 0.09 -0.04 1.46 1.56 3n6sA1 LYS 148 HG3 0.07 -0.01 0.10 -0.04 1.46 1.58 3n6sA1 LYS 148 HD2 0.06 -0.01 -0.00 -0.04 1.69 1.70 3n6sA1 LYS 148 HD3 0.03 -0.02 0.03 -0.04 1.68 1.67 3n6sA1 LYS 148 HE2 0.04 -0.01 0.00 -0.04 2.99 2.98 3n6sA1 LYS 148 HE3 0.05 -0.01 0.01 -0.04 2.99 3.00 3n6sA1 ILE 149 H -0.05 0.32 -0.12 -0.55 8.25 7.85 3n6sA1 ILE 149 HA 0.02 0.04 0.43 -0.75 4.18 3.93 3n6sA1 ILE 149 HB -0.24 0.06 -0.07 -0.04 1.89 1.59 3n6sA1 ILE 149 HG12 -0.07 -0.05 -0.04 -0.04 1.49 1.28 3n6sA1 ILE 149 HG13 -0.10 -0.00 0.10 -0.04 1.21 1.17 3n6sA1 ILE 149 HG23 -0.12 -0.02 -0.18 -0.04 0.93 0.58 3n6sA1 ILE 149 HD13 -0.51 0.00 -0.03 -0.04 0.88 0.30 3n6sA1 VAL 150 H -0.05 0.45 -0.09 -0.55 8.24 8.00 3n6sA1 VAL 150 HA -0.07 0.10 0.30 -0.75 4.13 3.71 3n6sA1 VAL 150 HB -0.08 0.10 -0.03 -0.04 2.12 2.07 3n6sA1 VAL 150 HG13 -0.03 -0.11 -0.22 -0.04 0.97 0.57 3n6sA1 VAL 150 HG23 -0.03 -0.04 -0.02 -0.04 0.95 0.81 3n6sA1 THR 151 H 0.01 0.57 -0.06 -0.55 8.28 8.25 3n6sA1 THR 151 HA 0.03 0.09 0.32 -0.75 4.39 4.07 3n6sA1 THR 151 HB 0.02 -0.08 0.11 -0.04 4.32 4.32 3n6sA1 THR 151 HG23 0.00 0.03 -0.37 -0.04 1.22 0.84 3n6sA1 SER 152 H 0.02 0.15 -0.76 -0.55 8.46 7.33 3n6sA1 SER 152 HA 0.07 0.17 0.95 -0.75 4.49 4.92 3n6sA1 SER 152 HB2 0.03 0.15 -0.11 -0.04 3.95 3.98 3n6sA1 SER 152 HB3 0.03 0.14 0.02 -0.04 3.93 4.07 3n6sA1 ASP 153 H 0.13 0.24 0.14 -0.55 8.40 8.37 3n6sA1 ASP 153 HA 0.39 0.08 0.42 -0.75 4.63 4.77 3n6sA1 ASP 153 HB2 0.15 -0.03 0.16 -0.04 2.71 2.95 3n6sA1 ASP 153 HB3 0.24 0.21 0.04 -0.04 2.70 3.15 3n6sA1 LEU 154 H 0.10 0.03 -0.29 -0.55 8.37 7.66 3n6sA1 LEU 154 HA 0.11 0.21 0.39 -0.75 4.35 4.31 3n6sA1 LEU 154 HB2 0.05 0.05 0.06 -0.04 1.64 1.76 3n6sA1 LEU 154 HB3 0.06 0.02 0.09 -0.04 1.64 1.77 3n6sA1 LEU 154 HG 0.04 -0.18 0.02 -0.04 1.64 1.48 3n6sA1 LEU 154 HD13 0.03 0.01 -0.26 -0.04 0.93 0.67 3n6sA1 LEU 154 HD23 0.03 0.01 0.01 -0.04 0.89 0.90 3n6sA1 GLU 155 H 0.04 0.14 -0.16 -0.55 8.60 8.09 3n6sA1 GLU 155 HA 0.03 0.06 0.38 -0.75 4.29 4.00 3n6sA1 GLU 155 HB2 -0.00 0.07 0.06 -0.04 2.09 2.18 3n6sA1 GLU 155 HB3 0.00 0.05 0.03 -0.04 1.99 2.03 3n6sA1 GLU 155 HG2 0.01 0.01 0.02 -0.04 2.34 2.34 3n6sA1 GLU 155 HG3 0.02 -0.18 0.07 -0.04 2.34 2.21 3n6sA1 ILE 156 H -0.03 0.31 -0.21 -0.55 8.25 7.76 3n6sA1 ILE 156 HA 0.01 0.06 0.35 -0.75 4.18 3.85 3n6sA1 ILE 156 HB -0.51 0.17 0.03 -0.04 1.89 1.54 3n6sA1 ILE 156 HG12 -0.05 -0.01 -0.04 -0.04 1.49 1.34 3n6sA1 ILE 156 HG13 -0.17 0.18 0.02 -0.04 1.21 1.19 3n6sA1 ILE 156 HG23 -1.48 -0.01 -0.09 -0.04 0.93 -0.69 3n6sA1 ILE 156 HD13 -0.87 -0.02 -0.11 -0.04 0.88 -0.16 3n6sA1 VAL 157 H 0.07 0.29 -0.45 -0.55 8.24 7.60 3n6sA1 VAL 157 HA 0.09 -0.01 0.40 -0.75 4.13 3.86 3n6sA1 VAL 157 HB 0.09 0.22 0.23 -0.04 2.12 2.62 3n6sA1 VAL 157 HG13 0.08 -0.03 -0.09 -0.04 0.97 0.89 3n6sA1 VAL 157 HG23 0.26 0.12 0.03 -0.04 0.95 1.32 3n6sA1 ASN 158 H 0.05 0.53 0.04 -0.55 8.53 8.60 3n6sA1 ASN 158 HA 0.04 -0.04 0.38 -0.75 4.76 4.40 3n6sA1 ASN 158 HB2 0.03 0.07 0.19 -0.04 2.88 3.13 3n6sA1 ASN 158 HB3 0.03 0.01 -0.03 -0.04 2.79 2.76 3n6sA1 ASN 158 HD21 0.03 -0.04 0.01 -0.04 7.03 6.99 3n6sA1 ASN 158 HD22 0.03 0.02 0.06 -0.04 7.74 7.81 3n6sA1 ILE 159 H 0.05 0.47 -0.41 -0.55 8.25 7.80 3n6sA1 ILE 159 HA 0.07 0.07 0.50 -0.75 4.18 4.07 3n6sA1 ILE 159 HB 0.21 0.06 0.09 -0.04 1.89 2.21 3n6sA1 ILE 159 HG12 0.04 -0.02 -0.01 -0.04 1.49 1.45 3n6sA1 ILE 159 HG13 0.05 0.31 0.01 -0.04 1.21 1.53 3n6sA1 ILE 159 HG23 0.17 0.03 0.02 -0.04 0.93 1.11 3n6sA1 ILE 159 HD13 0.02 -0.01 -0.20 -0.04 0.88 0.65 3n6sA1 LEU 160 H 0.02 0.54 -0.03 -0.55 8.37 8.36 3n6sA1 LEU 160 HA 0.06 0.08 0.37 -0.75 4.35 4.11 3n6sA1 LEU 160 HB2 -0.01 0.12 0.20 -0.04 1.64 1.92 3n6sA1 LEU 160 HB3 0.07 -0.07 -0.09 -0.04 1.64 1.51 3n6sA1 LEU 160 HG -0.23 -0.06 -0.04 -0.04 1.64 1.27 3n6sA1 LEU 160 HD13 -0.03 -0.01 0.04 -0.04 0.93 0.88 3n6sA1 LEU 160 HD23 -0.61 0.04 -0.04 -0.04 0.89 0.24 3n6sA1 GLU 161 H 0.05 0.63 -0.11 -0.55 8.60 8.63 3n6sA1 GLU 161 HA 0.06 0.02 0.31 -0.75 4.29 3.93 3n6sA1 GLU 161 HB2 0.04 -0.08 0.08 -0.04 2.09 2.09 3n6sA1 GLU 161 HB3 0.05 -0.06 0.02 -0.04 1.99 1.96 3n6sA1 GLU 161 HG2 0.04 0.13 0.05 -0.04 2.34 2.53 3n6sA1 GLU 161 HG3 0.04 0.06 -0.25 -0.04 2.34 2.15 3n6sA1 ARG 162 H 0.06 0.11 -0.96 -0.55 8.46 7.12 3n6sA1 ARG 162 HA 0.05 0.05 0.77 -0.75 4.34 4.45 3n6sA1 ARG 162 HB2 0.05 0.15 0.14 -0.04 1.90 2.20 3n6sA1 ARG 162 HB3 0.07 0.10 0.21 -0.04 1.80 2.14 3n6sA1 ARG 162 HG2 0.05 -0.03 -0.07 -0.04 1.67 1.58 3n6sA1 ARG 162 HG3 0.04 -0.08 0.06 -0.04 1.67 1.65 3n6sA1 ARG 162 HD2 0.06 0.10 0.04 -0.04 3.22 3.37 3n6sA1 ARG 162 HD3 0.05 -0.08 0.01 -0.04 3.22 3.16 3n6sA1 SER 163 H 0.08 0.73 0.09 -0.55 8.46 8.81 3n6sA1 SER 163 HA 0.07 0.15 0.81 -0.75 4.49 4.76 3n6sA1 SER 163 HB2 0.07 0.07 -0.04 -0.04 3.95 4.01 3n6sA1 SER 163 HB3 0.10 0.03 0.21 -0.04 3.93 4.23 3n6sA1 PRO 164 HA 0.17 0.05 0.49 -0.51 4.44 4.63 3n6sA1 PRO 164 HB2 0.10 -0.04 -0.04 -0.04 2.28 2.26 3n6sA1 PRO 164 HB3 0.11 -0.02 0.04 -0.04 2.02 2.12 3n6sA1 PRO 164 HG2 0.08 -0.01 0.03 -0.04 2.03 2.09 3n6sA1 PRO 164 HG3 0.08 0.16 0.01 -0.04 2.03 2.24 3n6sA1 PRO 164 HD2 0.08 0.01 0.12 -0.04 3.68 3.85 3n6sA1 PRO 164 HD3 0.07 0.29 -0.33 -0.04 3.65 3.64 3n6sA1 GLU 165 H 0.02 0.18 -0.15 -0.55 8.60 8.11 3n6sA1 GLU 165 HA -0.62 0.01 0.25 -0.75 4.29 3.18 3n6sA1 GLU 165 HB2 0.03 -0.01 0.04 -0.04 2.09 2.11 3n6sA1 GLU 165 HB3 -0.00 0.02 -0.09 -0.04 1.99 1.88 3n6sA1 GLU 165 HG2 0.15 -0.01 0.03 -0.04 2.34 2.47 3n6sA1 GLU 165 HG3 0.11 0.06 0.04 -0.04 2.34 2.50 3n6sA1 SER 166 H 0.07 0.16 -0.31 -0.55 8.46 7.83 3n6sA1 SER 166 HA 0.12 -0.05 0.19 -0.75 4.49 3.99 3n6sA1 SER 166 HB2 0.36 0.01 0.03 -0.04 3.95 4.31 3n6sA1 SER 166 HB3 0.31 -0.03 -0.18 -0.04 3.93 3.99 3n6sA1 PHE 167 H 0.12 0.27 -0.13 -0.55 8.34 8.04 3n6sA1 PHE 167 HA -0.22 0.03 0.27 -0.75 4.62 3.94 3n6sA1 PHE 167 HB2 -0.67 0.01 0.08 -0.04 3.15 2.53 3n6sA1 PHE 167 HB3 -1.08 0.03 0.02 -0.04 3.06 2.00 3n6sA1 PHE 167 HD2 -2.27 0.01 -0.11 -0.04 7.28 4.87 3n6sA1 PHE 167 HE2 -1.22 -0.02 -0.08 -0.04 7.38 6.01 3n6sA1 PHE 167 HZ -0.20 -0.04 -0.16 -0.04 7.32 6.88 3n6sA1 PHE 168 H -0.02 0.43 -0.16 -0.55 8.34 8.04 3n6sA1 PHE 168 HA -0.05 0.16 0.45 -0.75 4.62 4.43 3n6sA1 PHE 168 HB2 -0.50 0.05 -0.08 -0.04 3.15 2.58 3n6sA1 PHE 168 HB3 0.12 -0.09 -0.09 -0.04 3.06 2.96 3n6sA1 PHE 168 HD2 -0.00 0.16 -0.03 -0.04 7.28 7.37 3n6sA1 PHE 168 HE2 -0.01 0.01 -0.05 -0.04 7.38 7.28 3n6sA1 PHE 168 HZ -0.04 -0.03 -0.08 -0.04 7.32 7.13 3n6sA1 ARG 169 H -0.08 0.63 -0.07 -0.55 8.46 8.38 3n6sA1 ARG 169 HA 0.23 -0.01 0.27 -0.75 4.34 4.07 3n6sA1 ARG 169 HB2 0.09 -0.07 0.11 -0.04 1.90 1.99 3n6sA1 ARG 169 HB3 0.02 -0.08 0.03 -0.04 1.80 1.73 3n6sA1 ARG 169 HG2 -0.01 0.17 -0.27 -0.04 1.67 1.52 3n6sA1 ARG 169 HG3 0.02 0.08 -0.13 -0.04 1.67 1.59 3n6sA1 ARG 169 HD2 0.04 -0.04 -0.11 -0.04 3.22 3.07 3n6sA1 ARG 169 HD3 0.04 -0.00 -0.11 -0.04 3.22 3.11 3n6sA1 SER 170 H -0.01 0.33 -0.79 -0.55 8.46 7.45 3n6sA1 SER 170 HA 0.03 0.02 0.57 -0.75 4.49 4.35 3n6sA1 SER 170 HB2 0.02 0.14 -0.18 -0.04 3.95 3.89 3n6sA1 SER 170 HB3 -0.01 0.11 -0.10 -0.04 3.93 3.89 3n6sA1 ASN 171 H 0.00 0.10 0.13 -0.55 8.53 8.22 3n6sA1 ASN 171 HA -0.06 0.31 0.87 -0.75 4.76 5.13 3n6sA1 ASN 171 HB2 -0.01 -0.05 0.14 -0.04 2.88 2.91 3n6sA1 ASN 171 HB3 0.01 0.08 0.01 -0.04 2.79 2.85 3n6sA1 ASN 171 HD21 0.01 0.01 -0.00 -0.04 7.03 7.00 3n6sA1 ASN 171 HD22 0.01 0.00 0.01 -0.04 7.74 7.73 3n6sA1 ASN 172 H -0.01 0.08 -0.03 -0.55 8.53 8.03 3n6sA1 ASN 172 HA -0.01 -0.00 0.46 -0.75 4.76 4.45 3n6sA1 ASN 172 HB2 0.00 0.04 0.15 -0.04 2.88 3.03 3n6sA1 ASN 172 HB3 -0.00 0.13 0.17 -0.04 2.79 3.05 3n6sA1 ASN 172 HD21 -0.00 -0.01 0.05 -0.04 7.03 7.03 3n6sA1 ASN 172 HD22 0.00 0.10 0.06 -0.04 7.74 7.86 3n6sA1 ASN 173 H -0.01 0.24 0.35 -0.55 8.53 8.57 3n6sA1 ASN 173 HA -0.00 0.21 0.60 -0.75 4.76 4.82 3n6sA1 ASN 173 HB2 0.01 -0.03 0.15 -0.04 2.88 2.97 3n6sA1 ASN 173 HB3 0.02 0.01 -0.00 -0.04 2.79 2.77 3n6sA1 ASN 173 HD21 -0.12 0.05 -0.07 -0.04 7.03 6.85 3n6sA1 ASN 173 HD22 -0.06 -0.12 -0.55 -0.04 7.74 6.97 3n6sA1 LEU 174 H 0.01 0.08 0.04 -0.55 8.37 7.96 3n6sA1 LEU 174 HA 0.02 0.12 0.46 -0.75 4.35 4.20 3n6sA1 LEU 174 HB2 0.01 0.04 0.16 -0.04 1.64 1.81 3n6sA1 LEU 174 HB3 0.01 -0.15 0.15 -0.04 1.64 1.61 3n6sA1 LEU 174 HG 0.01 0.05 0.04 -0.04 1.64 1.70 3n6sA1 LEU 174 HD13 0.01 0.01 0.01 -0.04 0.93 0.92 3n6sA1 LEU 174 HD23 0.01 0.00 -0.15 -0.04 0.89 0.72 3n6sA1 ASN 175 H 0.01 0.09 -0.12 -0.55 8.53 7.96 3n6sA1 ASN 175 HA 0.01 -0.02 0.36 -0.75 4.76 4.36 3n6sA1 ASN 175 HB2 -0.00 -0.07 0.11 -0.04 2.88 2.88 3n6sA1 ASN 175 HB3 0.01 0.09 0.02 -0.04 2.79 2.86 3n6sA1 ASN 175 HD21 0.01 0.43 -0.23 -0.04 7.03 7.20 3n6sA1 ASN 175 HD22 0.02 0.06 -0.18 -0.04 7.74 7.59 3n6sA1 LEU 176 H 0.03 0.08 -0.72 -0.55 8.37 7.21 3n6sA1 LEU 176 HA 0.08 0.19 0.49 -0.75 4.35 4.36 3n6sA1 LEU 176 HB2 0.04 0.13 0.09 -0.04 1.64 1.86 3n6sA1 LEU 176 HB3 0.04 0.02 0.19 -0.04 1.64 1.85 3n6sA1 LEU 176 HG 0.09 -0.05 -0.20 -0.04 1.64 1.44 3n6sA1 LEU 176 HD13 0.11 0.01 0.03 -0.04 0.93 1.04 3n6sA1 LEU 176 HD23 0.14 -0.00 -0.03 -0.04 0.89 0.96 3n6sA1 GLU 177 H 0.05 0.65 0.04 -0.55 8.60 8.79 3n6sA1 GLU 177 HA 0.08 0.03 0.53 -0.75 4.29 4.17 3n6sA1 GLU 177 HB2 0.05 0.07 0.20 -0.04 2.09 2.36 3n6sA1 GLU 177 HB3 0.05 -0.02 0.16 -0.04 1.99 2.13 3n6sA1 GLU 177 HG2 0.06 -0.03 -0.04 -0.04 2.34 2.28 3n6sA1 GLU 177 HG3 0.06 0.01 0.06 -0.04 2.34 2.43 3n6sA1 ASN 178 H 0.04 0.48 -0.01 -0.55 8.53 8.50 3n6sA1 ASN 178 HA 0.06 -0.01 0.38 -0.75 4.76 4.44 3n6sA1 ASN 178 HB2 0.02 0.13 0.18 -0.04 2.88 3.17 3n6sA1 ASN 178 HB3 -0.00 -0.03 -0.04 -0.04 2.79 2.67 3n6sA1 ASN 178 HD21 -0.00 -0.01 -0.05 -0.04 7.03 6.93 3n6sA1 ASN 178 HD22 -0.01 -0.06 -0.00 -0.04 7.74 7.62 3n6sA1 ASN 179 H 0.06 0.67 -0.16 -0.55 8.53 8.55 3n6sA1 ASN 179 HA 0.11 -0.05 0.37 -0.75 4.76 4.44 3n6sA1 ASN 179 HB2 0.10 0.16 0.22 -0.04 2.88 3.32 3n6sA1 ASN 179 HB3 0.05 -0.04 -0.03 -0.04 2.79 2.74 3n6sA1 ASN 179 HD21 -0.01 0.44 -0.14 -0.04 7.03 7.28 3n6sA1 ASN 179 HD22 0.04 0.20 0.00 -0.04 7.74 7.94 3n6sA1 ILE 180 H 0.13 0.55 -0.11 -0.55 8.25 8.27 3n6sA1 ILE 180 HA 0.13 0.00 0.36 -0.75 4.18 3.92 3n6sA1 ILE 180 HB 0.13 0.09 0.21 -0.04 1.89 2.28 3n6sA1 ILE 180 HG12 0.09 -0.06 0.03 -0.04 1.49 1.51 3n6sA1 ILE 180 HG13 0.12 0.34 0.15 -0.04 1.21 1.78 3n6sA1 ILE 180 HG23 0.20 -0.02 -0.11 -0.04 0.93 0.96 3n6sA1 ILE 180 HD13 0.01 -0.04 -0.05 -0.04 0.88 0.76 3n6sA1 LYS 181 H 0.14 0.65 -0.07 -0.55 8.42 8.59 3n6sA1 LYS 181 HA 0.23 0.02 0.44 -0.75 4.32 4.26 3n6sA1 LYS 181 HB2 0.09 -0.05 0.10 -0.04 1.87 1.97 3n6sA1 LYS 181 HB3 0.11 0.04 0.09 -0.04 1.79 1.98 3n6sA1 LYS 181 HG2 0.11 0.19 0.07 -0.04 1.46 1.80 3n6sA1 LYS 181 HG3 0.12 -0.03 -0.27 -0.04 1.46 1.23 3n6sA1 LYS 181 HD2 0.06 -0.03 -0.03 -0.04 1.69 1.65 3n6sA1 LYS 181 HD3 0.06 -0.03 -0.09 -0.04 1.68 1.58 3n6sA1 LYS 181 HE2 0.06 -0.00 -0.05 -0.04 2.99 2.96 3n6sA1 LYS 181 HE3 0.04 -0.04 -0.04 -0.04 2.99 2.91 3n6sA1 PHE 182 H 0.22 0.48 -0.33 -0.55 8.34 8.16 3n6sA1 PHE 182 HA 0.02 0.03 0.60 -0.75 4.62 4.53 3n6sA1 PHE 182 HB2 0.00 -0.04 0.05 -0.04 3.15 3.13 3n6sA1 PHE 182 HB3 -0.01 0.14 0.15 -0.04 3.06 3.30 3n6sA1 PHE 182 HD2 -0.03 0.03 -0.06 -0.04 7.28 7.18 3n6sA1 PHE 182 HE2 -0.02 0.01 -0.14 -0.04 7.38 7.19 3n6sA1 PHE 182 HZ -0.01 -0.02 -0.02 -0.04 7.32 7.22 3n6sA1 LEU 183 H 0.02 0.58 -0.05 -0.55 8.37 8.37 3n6sA1 LEU 183 HA -0.39 0.04 0.39 -0.75 4.35 3.64 3n6sA1 LEU 183 HB2 -0.16 0.10 0.12 -0.04 1.64 1.65 3n6sA1 LEU 183 HB3 -0.23 -0.07 0.02 -0.04 1.64 1.32 3n6sA1 LEU 183 HG -0.02 0.28 0.06 -0.04 1.64 1.92 3n6sA1 LEU 183 HD13 -0.38 -0.01 -0.10 -0.04 0.93 0.40 3n6sA1 LEU 183 HD23 -0.16 -0.02 -0.08 -0.04 0.89 0.59 3n6sA1 TYR 184 H 0.02 0.43 -0.17 -0.55 8.29 8.03 3n6sA1 TYR 184 HA -0.06 0.11 0.66 -0.75 4.56 4.51 3n6sA1 TYR 184 HB2 -0.02 0.08 0.14 -0.04 3.06 3.22 3n6sA1 TYR 184 HB3 -0.03 -0.03 -0.02 -0.04 2.98 2.87 3n6sA1 TYR 184 HD2 -0.01 0.14 0.00 -0.04 7.15 7.23 3n6sA1 TYR 184 HE2 -0.01 -0.10 -0.09 -0.04 6.85 6.60 3n6sA1 SER 185 H 0.01 0.36 -0.31 -0.55 8.46 7.97 3n6sA1 SER 185 HA 0.00 0.01 0.33 -0.75 4.49 4.08 3n6sA1 SER 185 HB2 0.01 -0.08 0.14 -0.04 3.95 3.98 3n6sA1 SER 185 HB3 0.04 0.14 0.20 -0.04 3.93 4.28 3n6sA1 VAL 186 H -0.20 0.16 -0.96 -0.55 8.24 6.69 3n6sA1 VAL 186 HA -0.17 0.05 0.58 -0.75 4.13 3.84 3n6sA1 VAL 186 HB -0.25 0.16 0.05 -0.04 2.12 2.03 3n6sA1 VAL 186 HG13 -0.15 -0.03 0.03 -0.04 0.97 0.77 3n6sA1 VAL 186 HG23 -0.70 0.11 -0.00 -0.04 0.95 0.32 3n6sA1 GLY 187 H -0.05 0.52 -0.17 -0.55 8.43 8.17 3n6sA1 GLY 187 HA2 -0.01 0.01 0.21 -0.51 4.01 3.70 3n6sA1 GLY 187 HA3 -0.04 0.12 0.74 -0.51 4.01 4.32 3n6sA1 LEU 188 H -0.04 0.20 0.21 -0.55 8.37 8.19 3n6sA1 LEU 188 HA -0.05 0.10 0.70 -0.75 4.35 4.34 3n6sA1 LEU 188 HB2 -0.18 0.17 0.06 -0.04 1.64 1.66 3n6sA1 LEU 188 HB3 -0.14 -0.06 -0.06 -0.04 1.64 1.34 3n6sA1 LEU 188 HG -0.09 0.00 -0.09 -0.04 1.64 1.42 3n6sA1 LEU 188 HD13 -0.13 0.05 -0.25 -0.04 0.93 0.56 3n6sA1 LEU 188 HD23 -0.15 -0.01 -0.10 -0.04 0.89 0.58 3n6sA1 THR 189 H -0.03 0.14 0.21 -0.55 8.28 8.05 3n6sA1 THR 189 HA 0.07 0.17 0.58 -0.75 4.39 4.46 3n6sA1 THR 189 HB 0.00 -0.05 0.18 -0.04 4.32 4.41 3n6sA1 THR 189 HG23 -0.03 0.06 0.09 -0.04 1.22 1.30 3n6sA1 ARG 190 H 0.14 0.22 0.19 -0.55 8.46 8.45 3n6sA1 ARG 190 HA 0.14 0.11 0.49 -0.75 4.34 4.31 3n6sA1 ARG 190 HB2 0.17 0.04 0.15 -0.04 1.90 2.22 3n6sA1 ARG 190 HB3 0.07 -0.05 0.12 -0.04 1.80 1.89 3n6sA1 ARG 190 HG2 0.03 0.04 -0.09 -0.04 1.67 1.61 3n6sA1 ARG 190 HG3 0.11 0.03 0.09 -0.04 1.67 1.86 3n6sA1 ARG 190 HD2 0.03 0.13 0.01 -0.04 3.22 3.35 3n6sA1 ARG 190 HD3 0.04 -0.01 0.04 -0.04 3.22 3.25 3n6sA1 LYS 191 H 0.02 0.03 -0.21 -0.55 8.42 7.70 3n6sA1 LYS 191 HA -0.01 0.15 0.42 -0.75 4.32 4.12 3n6sA1 LYS 191 HB2 -0.01 0.03 0.09 -0.04 1.87 1.94 3n6sA1 LYS 191 HB3 -0.02 -0.08 0.08 -0.04 1.79 1.72 3n6sA1 LYS 191 HG2 -0.00 0.03 -0.31 -0.04 1.46 1.14 3n6sA1 LYS 191 HG3 -0.00 0.03 0.01 -0.04 1.46 1.46 3n6sA1 LYS 191 HD2 -0.01 0.04 -0.03 -0.04 1.69 1.65 3n6sA1 LYS 191 HD3 -0.02 -0.00 0.00 -0.04 1.68 1.62 3n6sA1 LYS 191 HE2 -0.05 -0.10 0.02 -0.04 2.99 2.83 3n6sA1 LYS 191 HE3 -0.06 0.02 -0.06 -0.04 2.99 2.85 3n6sA1 CYS 192 H -0.03 0.06 -0.26 -0.55 8.50 7.73 3n6sA1 CYS 192 HA -0.00 0.12 0.47 -0.75 4.58 4.42 3n6sA1 CYS 192 HB2 -0.04 -0.08 0.12 -0.04 2.97 2.94 3n6sA1 CYS 192 HB3 -0.06 0.04 0.08 -0.04 2.97 2.98 3n6sA1 LEU 193 H -0.11 0.55 -0.06 -0.55 8.37 8.20 3n6sA1 LEU 193 HA -0.07 0.03 0.38 -0.75 4.35 3.94 3n6sA1 LEU 193 HB2 -0.24 0.06 0.08 -0.04 1.64 1.50 3n6sA1 LEU 193 HB3 -0.15 -0.01 -0.06 -0.04 1.64 1.38 3n6sA1 LEU 193 HG -0.23 -0.02 -0.05 -0.04 1.64 1.29 3n6sA1 LEU 193 HD13 -0.65 -0.00 -0.25 -0.04 0.93 -0.01 3n6sA1 LEU 193 HD23 -0.42 -0.01 -0.04 -0.04 0.89 0.38 3n6sA1 CYS 194 H -0.07 0.48 -0.41 -0.55 8.50 7.95 3n6sA1 CYS 194 HA -0.14 -0.02 0.41 -0.75 4.58 4.08 3n6sA1 CYS 194 HB2 -0.06 0.20 0.12 -0.04 2.97 3.19 3n6sA1 CYS 194 HB3 -0.04 0.14 0.19 -0.04 2.97 3.22 3n6sA1 ARG 195 H -0.05 0.41 -0.12 -0.55 8.46 8.15 3n6sA1 ARG 195 HA -0.06 -0.04 0.44 -0.75 4.34 3.93 3n6sA1 ARG 195 HB2 -0.00 0.00 0.21 -0.04 1.90 2.07 3n6sA1 ARG 195 HB3 -0.04 0.23 0.25 -0.04 1.80 2.20 3n6sA1 ARG 195 HG2 -0.11 -0.03 -0.08 -0.04 1.67 1.41 3n6sA1 ARG 195 HG3 -0.04 -0.06 0.07 -0.04 1.67 1.60 3n6sA1 ARG 195 HD2 0.14 -0.09 0.05 -0.04 3.22 3.28 3n6sA1 ARG 195 HD3 0.04 0.02 0.05 -0.04 3.22 3.29 3n6sA1 LEU 196 H -0.07 0.55 -0.14 -0.55 8.37 8.16 3n6sA1 LEU 196 HA -0.16 -0.01 0.46 -0.75 4.35 3.90 3n6sA1 LEU 196 HB2 0.02 0.07 0.18 -0.04 1.64 1.88 3n6sA1 LEU 196 HB3 -0.02 -0.02 -0.08 -0.04 1.64 1.48 3n6sA1 LEU 196 HG -0.12 0.03 -0.03 -0.04 1.64 1.49 3n6sA1 LEU 196 HD13 -0.24 -0.03 -0.03 -0.04 0.93 0.58 3n6sA1 LEU 196 HD23 -0.19 -0.03 0.12 -0.04 0.89 0.75 3n6sA1 LEU 197 H -0.06 0.74 -0.09 -0.55 8.37 8.42 3n6sA1 LEU 197 HA -0.16 -0.05 0.15 -0.75 4.35 3.54 3n6sA1 LEU 197 HB2 -0.59 0.04 0.08 -0.04 1.64 1.12 3n6sA1 LEU 197 HB3 -0.34 0.07 0.09 -0.04 1.64 1.42 3n6sA1 LEU 197 HG -0.79 -0.00 -0.17 -0.04 1.64 0.64 3n6sA1 LEU 197 HD13 -2.13 -0.02 0.02 -0.04 0.93 -1.24 3n6sA1 LEU 197 HD23 -0.79 -0.03 -0.03 -0.04 0.89 -0.01 3n6sA1 THR 198 H -0.12 0.54 -0.27 -0.55 8.28 7.88 3n6sA1 THR 198 HA -0.06 0.01 0.45 -0.75 4.39 4.04 3n6sA1 THR 198 HB -0.02 -0.05 -0.04 -0.04 4.32 4.17 3n6sA1 THR 198 HG23 -0.05 -0.01 -0.03 -0.04 1.22 1.08 3n6sA1 ASN 199 H -0.11 0.47 0.00 -0.55 8.53 8.35 3n6sA1 ASN 199 HA 0.02 0.02 0.45 -0.75 4.76 4.49 3n6sA1 ASN 199 HB2 -0.41 0.06 0.14 -0.04 2.88 2.63 3n6sA1 ASN 199 HB3 -0.58 -0.09 0.00 -0.04 2.79 2.08 3n6sA1 ASN 199 HD21 -0.03 -0.04 0.03 -0.04 7.03 6.95 3n6sA1 ASN 199 HD22 0.02 -0.04 0.02 -0.04 7.74 7.71 3n6sA1 ALA 200 H -0.14 0.67 -0.04 -0.55 8.40 8.35 3n6sA1 ALA 200 HA 0.05 0.14 0.90 -0.75 4.34 4.68 3n6sA1 ALA 200 HB3 -0.15 -0.04 0.02 -0.04 1.41 1.19 3n6sA1 PRO 201 HA 0.03 0.08 0.36 -0.51 4.44 4.41 3n6sA1 PRO 201 HB2 0.18 -0.14 -0.02 -0.04 2.28 2.26 3n6sA1 PRO 201 HB3 0.06 0.03 0.10 -0.04 2.02 2.17 3n6sA1 PRO 201 HG2 0.11 -0.02 0.08 -0.04 2.03 2.15 3n6sA1 PRO 201 HG3 0.02 0.41 0.07 -0.04 2.03 2.49 3n6sA1 PRO 201 HD2 0.08 -0.07 0.10 -0.04 3.68 3.75 3n6sA1 PRO 201 HD3 0.04 0.36 -0.92 -0.04 3.65 3.09 3n6sA1 ARG 202 H 0.08 0.21 -0.20 -0.55 8.46 8.00 3n6sA1 ARG 202 HA 0.10 0.07 0.37 -0.75 4.34 4.12 3n6sA1 ARG 202 HB2 0.05 0.05 0.01 -0.04 1.90 1.97 3n6sA1 ARG 202 HB3 0.03 0.00 -0.14 -0.04 1.80 1.66 3n6sA1 ARG 202 HG2 0.06 -0.01 -0.01 -0.04 1.67 1.67 3n6sA1 ARG 202 HG3 0.06 0.00 0.00 -0.04 1.67 1.69 3n6sA1 ARG 202 HD2 0.03 0.01 -0.06 -0.04 3.22 3.16 3n6sA1 ARG 202 HD3 0.04 -0.01 -0.06 -0.04 3.22 3.15 3n6sA1 THR 203 H 0.00 0.46 -0.58 -0.55 8.28 7.61 3n6sA1 THR 203 HA -0.13 -0.01 0.18 -0.75 4.39 3.68 3n6sA1 THR 203 HB -0.54 0.12 0.00 -0.04 4.32 3.86 3n6sA1 THR 203 HG23 -0.51 -0.02 -0.13 -0.04 1.22 0.51 3n6sA1 PHE 204 H 0.23 0.45 -0.35 -0.55 8.34 8.12 3n6sA1 PHE 204 HA -0.05 0.08 0.49 -0.75 4.62 4.38 3n6sA1 PHE 204 HB2 -0.13 0.11 -0.02 -0.04 3.15 3.07 3n6sA1 PHE 204 HB3 -0.10 -0.04 0.05 -0.04 3.06 2.93 3n6sA1 PHE 204 HD2 -0.20 0.11 -0.02 -0.04 7.28 7.13 3n6sA1 PHE 204 HE2 -0.26 0.03 -0.24 -0.04 7.38 6.87 3n6sA1 PHE 204 HZ -0.26 0.05 -0.03 -0.04 7.32 7.03 3n6sA1 SER 205 H 0.12 0.22 -0.25 -0.55 8.46 8.01 3n6sA1 SER 205 HA 0.06 0.05 0.57 -0.75 4.49 4.42 3n6sA1 SER 205 HB2 0.06 0.02 0.02 -0.04 3.95 4.01 3n6sA1 SER 205 HB3 0.05 -0.08 0.00 -0.04 3.93 3.85 3n6sA1 ASN 206 H -0.00 0.24 -0.49 -0.55 8.53 7.73 3n6sA1 ASN 206 HA -0.01 -0.07 0.38 -0.75 4.76 4.31 3n6sA1 ASN 206 HB2 -0.07 0.46 0.09 -0.04 2.88 3.33 3n6sA1 ASN 206 HB3 -0.04 -0.13 -0.00 -0.04 2.79 2.57 3n6sA1 ASN 206 HD21 -0.04 0.00 -0.03 -0.04 7.03 6.93 3n6sA1 ASN 206 HD22 -0.05 -0.02 0.01 -0.04 7.74 7.63 3n6sA1 SER 207 H -0.02 0.05 0.16 -0.55 8.46 8.11 3n6sA1 SER 207 HA -0.02 0.13 0.55 -0.75 4.49 4.40 3n6sA1 SER 207 HB2 -0.03 -0.03 0.14 -0.04 3.95 4.00 3n6sA1 SER 207 HB3 -0.02 0.14 0.18 -0.04 3.93 4.18 3n6sA1 LEU 208 H -0.04 0.15 0.17 -0.55 8.37 8.10 3n6sA1 LEU 208 HA -0.10 0.18 0.37 -0.75 4.35 4.05 3n6sA1 LEU 208 HB2 -0.07 0.09 0.10 -0.04 1.64 1.72 3n6sA1 LEU 208 HB3 -0.09 -0.07 0.10 -0.04 1.64 1.54 3n6sA1 LEU 208 HG -0.28 -0.03 -0.29 -0.04 1.64 1.00 3n6sA1 LEU 208 HD13 -0.37 0.01 -0.10 -0.04 0.93 0.44 3n6sA1 LEU 208 HD23 -0.13 0.00 -0.07 -0.04 0.89 0.65 3n6sA1 ASP 209 H -0.07 0.06 -0.19 -0.55 8.40 7.65 3n6sA1 ASP 209 HA -0.11 0.11 0.39 -0.75 4.63 4.27 3n6sA1 ASP 209 HB2 -0.05 0.00 0.08 -0.04 2.71 2.69 3n6sA1 ASP 209 HB3 -0.04 -0.01 0.01 -0.04 2.70 2.61 3n6sA1 LEU 210 H -0.05 0.05 -0.29 -0.55 8.37 7.54 3n6sA1 LEU 210 HA -0.03 0.02 0.43 -0.75 4.35 4.02 3n6sA1 LEU 210 HB2 -0.03 -0.11 0.14 -0.04 1.64 1.60 3n6sA1 LEU 210 HB3 -0.04 0.16 0.13 -0.04 1.64 1.85 3n6sA1 LEU 210 HG -0.03 0.08 -0.08 -0.04 1.64 1.57 3n6sA1 LEU 210 HD13 -0.03 -0.02 0.03 -0.04 0.93 0.87 3n6sA1 LEU 210 HD23 -0.02 0.01 0.02 -0.04 0.89 0.85 3n6sA1 ASN 211 H -0.05 0.52 -0.08 -0.55 8.53 8.37 3n6sA1 ASN 211 HA -0.01 0.06 0.42 -0.75 4.76 4.47 3n6sA1 ASN 211 HB2 -0.05 0.04 0.08 -0.04 2.88 2.90 3n6sA1 ASN 211 HB3 0.09 -0.02 -0.04 -0.04 2.79 2.78 3n6sA1 ASN 211 HD21 -0.17 0.62 0.09 -0.04 7.03 7.53 3n6sA1 ASN 211 HD22 -0.06 -0.11 -0.04 -0.04 7.74 7.49 3n6sA1 LYS 212 H -0.14 0.55 -0.31 -0.55 8.42 7.97 3n6sA1 LYS 212 HA -0.01 0.01 0.47 -0.75 4.32 4.03 3n6sA1 LYS 212 HB2 -0.54 -0.02 0.07 -0.04 1.87 1.34 3n6sA1 LYS 212 HB3 -0.20 0.09 0.19 -0.04 1.79 1.84 3n6sA1 LYS 212 HG2 -0.04 -0.07 -0.04 -0.04 1.46 1.26 3n6sA1 LYS 212 HG3 -0.15 -0.03 -0.02 -0.04 1.46 1.22 3n6sA1 LYS 212 HD2 -0.07 0.11 0.02 -0.04 1.69 1.71 3n6sA1 LYS 212 HD3 -0.02 -0.03 -0.37 -0.04 1.68 1.21 3n6sA1 LYS 212 HE2 -0.06 -0.03 -0.03 -0.04 2.99 2.82 3n6sA1 LYS 212 HE3 -0.03 -0.02 -0.04 -0.04 2.99 2.86 3n6sA1 GLN 213 H -0.03 0.53 -0.19 -0.55 8.47 8.24 3n6sA1 GLN 213 HA 0.03 -0.01 0.44 -0.75 4.36 4.08 3n6sA1 GLN 213 HB2 -0.01 0.22 0.27 -0.04 2.15 2.58 3n6sA1 GLN 213 HB3 -0.00 -0.11 0.01 -0.04 2.02 1.88 3n6sA1 GLN 213 HG2 -0.00 -0.06 0.03 -0.04 2.40 2.33 3n6sA1 GLN 213 HG3 -0.03 0.26 0.08 -0.04 2.39 2.67 3n6sA1 GLN 213 HE21 -0.02 -0.03 -0.03 -0.04 6.97 6.85 3n6sA1 GLN 213 HE22 -0.02 -0.00 -0.04 -0.04 7.69 7.59 3n6sA1 MET 214 H 0.03 0.50 -0.06 -0.55 8.47 8.39 3n6sA1 MET 214 HA 0.08 -0.02 0.45 -0.75 4.52 4.27 3n6sA1 MET 214 HB2 0.01 0.04 0.12 -0.04 2.15 2.28 3n6sA1 MET 214 HB3 0.04 0.09 0.16 -0.04 2.03 2.27 3n6sA1 MET 214 HG2 0.01 0.04 -0.12 -0.04 2.63 2.52 3n6sA1 MET 214 HG3 0.07 -0.07 -0.27 -0.04 2.56 2.24 3n6sA1 MET 214 HE3 0.20 -0.05 0.06 -0.04 2.10 2.26 3n6sA1 VAL 215 H 0.10 0.53 -0.11 -0.55 8.24 8.21 3n6sA1 VAL 215 HA 0.07 0.02 0.36 -0.75 4.13 3.82 3n6sA1 VAL 215 HB 0.22 0.12 0.18 -0.04 2.12 2.61 3n6sA1 VAL 215 HG13 0.09 -0.01 -0.18 -0.04 0.97 0.84 3n6sA1 VAL 215 HG23 0.05 0.02 0.01 -0.04 0.95 0.99 3n6sA1 GLU 216 H 0.11 0.69 -0.03 -0.55 8.60 8.83 3n6sA1 GLU 216 HA 0.07 -0.04 0.37 -0.75 4.29 3.94 3n6sA1 GLU 216 HB2 0.08 0.11 0.14 -0.04 2.09 2.39 3n6sA1 GLU 216 HB3 0.07 -0.07 0.03 -0.04 1.99 1.98 3n6sA1 GLU 216 HG2 0.07 -0.07 0.06 -0.04 2.34 2.36 3n6sA1 GLU 216 HG3 0.08 0.25 0.12 -0.04 2.34 2.74 3n6sA1 PHE 217 H 0.22 0.47 -0.56 -0.55 8.34 7.91 3n6sA1 PHE 217 HA 0.03 -0.01 0.50 -0.75 4.62 4.39 3n6sA1 PHE 217 HB2 0.02 -0.02 0.13 -0.04 3.15 3.24 3n6sA1 PHE 217 HB3 0.02 0.23 0.25 -0.04 3.06 3.53 3n6sA1 PHE 217 HD2 0.02 0.04 -0.03 -0.04 7.28 7.27 3n6sA1 PHE 217 HE2 0.03 0.01 -0.10 -0.04 7.38 7.28 3n6sA1 PHE 217 HZ 0.04 -0.02 -0.01 -0.04 7.32 7.28 3n6sA1 LEU 218 H 0.16 0.68 0.10 -0.55 8.37 8.77 3n6sA1 LEU 218 HA -0.13 0.00 0.39 -0.75 4.35 3.86 3n6sA1 LEU 218 HB2 0.04 0.10 0.13 -0.04 1.64 1.87 3n6sA1 LEU 218 HB3 -0.01 -0.07 0.00 -0.04 1.64 1.53 3n6sA1 LEU 218 HG 0.18 0.23 0.04 -0.04 1.64 2.04 3n6sA1 LEU 218 HD13 -0.02 -0.01 -0.09 -0.04 0.93 0.77 3n6sA1 LEU 218 HD23 0.12 -0.02 -0.05 -0.04 0.89 0.91 3n6sA1 GLN 219 H 0.02 0.60 -0.31 -0.55 8.47 8.24 3n6sA1 GLN 219 HA 0.05 -0.03 0.48 -0.75 4.36 4.10 3n6sA1 GLN 219 HB2 0.03 0.14 0.12 -0.04 2.15 2.39 3n6sA1 GLN 219 HB3 0.02 -0.07 -0.05 -0.04 2.02 1.87 3n6sA1 GLN 219 HG2 0.03 -0.10 -0.23 -0.04 2.40 2.06 3n6sA1 GLN 219 HG3 0.04 0.24 -0.13 -0.04 2.39 2.50 3n6sA1 GLN 219 HE21 0.03 0.04 -0.03 -0.04 6.97 6.97 3n6sA1 GLN 219 HE22 0.01 -0.02 -0.04 -0.04 7.69 7.61 3n6sA1 ALA 220 H -0.04 0.65 0.01 -0.55 8.40 8.47 3n6sA1 ALA 220 HA -0.04 -0.03 0.39 -0.75 4.34 3.90 3n6sA1 ALA 220 HB3 -0.05 0.03 0.15 -0.04 1.41 1.50 3n6sA1 ALA 221 H -0.24 0.42 -0.55 -0.55 8.40 7.49 3n6sA1 ALA 221 HA -0.19 0.03 0.37 -0.75 4.34 3.80 3n6sA1 ALA 221 HB3 -0.32 0.03 0.03 -0.04 1.41 1.12 3n6sA1 GLY 222 H -0.11 0.55 0.03 -0.55 8.43 8.36 3n6sA1 GLY 222 HA2 -0.81 0.03 0.39 -0.51 4.01 3.11 3n6sA1 GLY 222 HA3 -0.82 0.02 0.35 -0.51 4.01 3.06 3n6sA1 LEU 223 H -0.12 0.79 -0.11 -0.55 8.37 8.38 3n6sA1 LEU 223 HA -0.04 -0.01 0.46 -0.75 4.35 4.00 3n6sA1 LEU 223 HB2 -0.03 -0.02 0.07 -0.04 1.64 1.62 3n6sA1 LEU 223 HB3 -0.05 0.15 0.12 -0.04 1.64 1.81 3n6sA1 LEU 223 HG -0.03 0.01 -0.19 -0.04 1.64 1.39 3n6sA1 LEU 223 HD13 -0.01 -0.02 0.06 -0.04 0.93 0.91 3n6sA1 LEU 223 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 3n6sA1 SER 224 H -0.10 0.54 -0.26 -0.55 8.46 8.10 3n6sA1 SER 224 HA -0.05 -0.01 0.38 -0.75 4.49 4.06 3n6sA1 SER 224 HB2 -0.04 -0.10 0.15 -0.04 3.95 3.92 3n6sA1 SER 224 HB3 -0.06 0.13 0.19 -0.04 3.93 4.15 3n6sA1 LEU 225 H -0.12 0.44 -0.54 -0.55 8.37 7.60 3n6sA1 LEU 225 HA -0.06 0.10 0.83 -0.75 4.35 4.47 3n6sA1 LEU 225 HB2 -0.17 0.11 0.07 -0.04 1.64 1.62 3n6sA1 LEU 225 HB3 -0.08 -0.10 0.13 -0.04 1.64 1.55 3n6sA1 LEU 225 HG -0.09 0.10 -0.12 -0.04 1.64 1.49 3n6sA1 LEU 225 HD13 -0.08 -0.01 -0.07 -0.04 0.93 0.72 3n6sA1 LEU 225 HD23 -0.04 -0.01 -0.00 -0.04 0.89 0.79 3n6sA1 GLY 226 H -0.06 0.58 -0.24 -0.55 8.43 8.17 3n6sA1 GLY 226 HA2 -0.04 0.07 0.31 -0.51 4.01 3.84 3n6sA1 GLY 226 HA3 -0.04 -0.02 0.45 -0.51 4.01 3.89 3n6sA1 HIS 227 H -0.02 0.35 -0.03 -0.55 8.41 8.17 3n6sA1 HIS 227 HA -0.10 0.12 0.72 -0.75 4.63 4.62 3n6sA1 HIS 227 HB2 -0.34 0.13 -0.04 -0.04 3.26 2.97 3n6sA1 HIS 227 HB3 -0.22 -0.10 -0.20 -0.04 3.20 2.64 3n6sA1 HIS 227 HD2 -0.14 0.06 -0.05 -0.04 6.97 6.80 3n6sA1 HIS 227 HE1 0.07 0.09 -0.09 -0.04 7.75 7.77 3n6sA1 ASN 228 H -0.36 0.19 0.09 -0.55 8.53 7.91 3n6sA1 ASN 228 HA -0.04 0.12 0.22 -0.75 4.76 4.30 3n6sA1 ASN 228 HB2 -0.06 0.01 0.15 -0.04 2.88 2.94 3n6sA1 ASN 228 HB3 -0.10 0.05 0.09 -0.04 2.79 2.79 3n6sA1 ASN 228 HD21 -0.13 0.00 -0.01 -0.04 7.03 6.86 3n6sA1 ASN 228 HD22 -0.10 0.02 0.03 -0.04 7.74 7.64 3n6sA1 ASP 229 H 0.41 0.01 -0.98 -0.55 8.40 7.30 3n6sA1 ASP 229 HA 0.10 0.14 0.47 -0.75 4.63 4.58 3n6sA1 ASP 229 HB2 0.05 0.23 -0.27 -0.04 2.71 2.67 3n6sA1 ASP 229 HB3 0.19 -0.05 -0.01 -0.04 2.70 2.78 3n6sA1 PRO 230 HA -0.07 0.04 0.37 -0.51 4.44 4.27 3n6sA1 PRO 230 HB2 0.03 0.01 0.09 -0.04 2.28 2.37 3n6sA1 PRO 230 HB3 -0.00 0.14 0.18 -0.04 2.02 2.30 3n6sA1 PRO 230 HG2 0.02 0.08 0.07 -0.04 2.03 2.15 3n6sA1 PRO 230 HG3 0.02 0.10 0.08 -0.04 2.03 2.19 3n6sA1 PRO 230 HD2 0.06 0.12 0.12 -0.04 3.68 3.93 3n6sA1 PRO 230 HD3 0.10 0.32 0.02 -0.04 3.65 4.05 3n6sA1 ALA 231 H 0.04 0.19 -0.06 -0.55 8.40 8.02 3n6sA1 ALA 231 HA 0.01 0.06 0.38 -0.75 4.34 4.03 3n6sA1 ALA 231 HB3 0.00 0.05 0.07 -0.04 1.41 1.50 3n6sA1 ASP 232 H 0.07 0.23 -0.60 -0.55 8.40 7.55 3n6sA1 ASP 232 HA 0.01 0.16 0.68 -0.75 4.63 4.73 3n6sA1 ASP 232 HB2 0.07 -0.04 0.02 -0.04 2.71 2.72 3n6sA1 ASP 232 HB3 0.18 0.14 0.07 -0.04 2.70 3.05 3n6sA1 PHE 233 H 0.01 0.34 0.10 -0.55 8.34 8.24 3n6sA1 PHE 233 HA -0.22 0.03 0.47 -0.75 4.62 4.15 3n6sA1 PHE 233 HB2 -1.33 -0.08 0.07 -0.04 3.15 1.76 3n6sA1 PHE 233 HB3 -0.35 0.18 0.26 -0.04 3.06 3.11 3n6sA1 PHE 233 HD2 -0.20 0.05 0.02 -0.04 7.28 7.11 3n6sA1 PHE 233 HE2 -0.07 0.09 0.02 -0.04 7.38 7.37 3n6sA1 PHE 233 HZ -0.05 0.01 -0.08 -0.04 7.32 7.16 3n6sA1 VAL 234 H -0.01 0.62 -0.12 -0.55 8.24 8.18 3n6sA1 VAL 234 HA -0.27 0.01 0.35 -0.75 4.13 3.47 3n6sA1 VAL 234 HB -0.05 0.17 0.05 -0.04 2.12 2.25 3n6sA1 VAL 234 HG13 -0.07 -0.01 -0.16 -0.04 0.97 0.69 3n6sA1 VAL 234 HG23 0.01 0.03 -0.12 -0.04 0.95 0.83 3n6sA1 ARG 235 H -0.06 0.38 -0.24 -0.55 8.46 7.98 3n6sA1 ARG 235 HA -0.07 -0.03 0.29 -0.75 4.34 3.77 3n6sA1 ARG 235 HB2 -0.03 0.09 0.24 -0.04 1.90 2.16 3n6sA1 ARG 235 HB3 -0.04 -0.07 -0.04 -0.04 1.80 1.61 3n6sA1 ARG 235 HG2 -0.06 -0.10 -0.08 -0.04 1.67 1.39 3n6sA1 ARG 235 HG3 -0.05 0.29 0.17 -0.04 1.67 2.05 3n6sA1 ARG 235 HD2 -0.02 -0.11 0.05 -0.04 3.22 3.10 3n6sA1 ARG 235 HD3 -0.04 0.08 0.03 -0.04 3.22 3.25 3n6sA1 LYS 236 H -0.07 0.55 -0.28 -0.55 8.42 8.06 3n6sA1 LYS 236 HA 0.06 -0.03 0.38 -0.75 4.32 3.98 3n6sA1 LYS 236 HB2 -0.08 0.10 0.17 -0.04 1.87 2.02 3n6sA1 LYS 236 HB3 0.03 -0.03 0.04 -0.04 1.79 1.79 3n6sA1 LYS 236 HG2 0.02 -0.08 0.01 -0.04 1.46 1.38 3n6sA1 LYS 236 HG3 0.02 0.41 0.10 -0.04 1.46 1.94 3n6sA1 LYS 236 HD2 0.14 -0.03 -0.01 -0.04 1.69 1.74 3n6sA1 LYS 236 HD3 0.08 -0.01 -0.02 -0.04 1.68 1.69 3n6sA1 LYS 236 HE2 0.06 -0.01 -0.05 -0.04 2.99 2.95 3n6sA1 LYS 236 HE3 0.13 -0.03 -0.14 -0.04 2.99 2.90 3n6sA1 ILE 237 H -0.24 0.44 -0.01 -0.55 8.25 7.90 3n6sA1 ILE 237 HA -0.12 0.13 0.44 -0.75 4.18 3.88 3n6sA1 ILE 237 HB -0.22 0.06 0.15 -0.04 1.89 1.84 3n6sA1 ILE 237 HG12 -0.35 0.10 -0.08 -0.04 1.49 1.13 3n6sA1 ILE 237 HG13 -0.62 0.17 0.09 -0.04 1.21 0.80 3n6sA1 ILE 237 HG23 -0.10 -0.00 -0.14 -0.04 0.93 0.64 3n6sA1 ILE 237 HD13 -0.74 -0.05 -0.11 -0.04 0.88 -0.06 3n6sA1 ILE 238 H -0.09 0.55 -0.16 -0.55 8.25 7.99 3n6sA1 ILE 238 HA -0.08 0.08 0.22 -0.75 4.18 3.64 3n6sA1 ILE 238 HB -0.06 0.16 0.00 -0.04 1.89 1.95 3n6sA1 ILE 238 HG12 -0.09 -0.07 -0.04 -0.04 1.49 1.25 3n6sA1 ILE 238 HG13 -0.09 0.08 -0.04 -0.04 1.21 1.12 3n6sA1 ILE 238 HG23 -0.09 -0.03 -0.16 -0.04 0.93 0.61 3n6sA1 ILE 238 HD13 -0.10 -0.03 -0.12 -0.04 0.88 0.59 3n6sA1 PHE 239 H 0.09 0.44 -0.43 -0.55 8.34 7.88 3n6sA1 PHE 239 HA -0.08 -0.02 0.53 -0.75 4.62 4.29 3n6sA1 PHE 239 HB2 -0.06 -0.09 0.09 -0.04 3.15 3.05 3n6sA1 PHE 239 HB3 -0.06 0.22 0.22 -0.04 3.06 3.40 3n6sA1 PHE 239 HD2 -0.04 0.01 0.01 -0.04 7.28 7.22 3n6sA1 PHE 239 HE2 -0.02 -0.04 -0.02 -0.04 7.38 7.26 3n6sA1 PHE 239 HZ -0.01 -0.04 -0.02 -0.04 7.32 7.20 3n6sA1 LYS 240 H -0.06 0.55 0.08 -0.55 8.42 8.44 3n6sA1 LYS 240 HA -0.44 -0.02 0.56 -0.75 4.32 3.67 3n6sA1 LYS 240 HB2 -0.07 0.11 0.21 -0.04 1.87 2.08 3n6sA1 LYS 240 HB3 -0.08 -0.11 0.16 -0.04 1.79 1.71 3n6sA1 LYS 240 HG2 0.03 -0.09 0.05 -0.04 1.46 1.42 3n6sA1 LYS 240 HG3 0.00 0.36 0.17 -0.04 1.46 1.96 3n6sA1 LYS 240 HD2 -0.06 -0.01 0.07 -0.04 1.69 1.64 3n6sA1 LYS 240 HD3 -0.25 -0.04 0.03 -0.04 1.68 1.38 3n6sA1 LYS 240 HE2 0.15 -0.03 -0.02 -0.04 2.99 3.04 3n6sA1 LYS 240 HE3 0.04 -0.03 -0.01 -0.04 2.99 2.95 3n6sA1 ASN 241 H -0.11 0.41 -0.49 -0.55 8.53 7.79 3n6sA1 ASN 241 HA -0.01 0.10 0.73 -0.75 4.76 4.83 3n6sA1 ASN 241 HB2 -0.01 0.01 -0.43 -0.04 2.88 2.41 3n6sA1 ASN 241 HB3 -0.03 0.05 -0.05 -0.04 2.79 2.72 3n6sA1 ASN 241 HD21 0.04 -0.03 -0.24 -0.04 7.03 6.77 3n6sA1 ASN 241 HD22 0.02 0.09 -0.16 -0.04 7.74 7.65 3n6sA1 PRO 242 HA -0.22 0.15 0.43 -0.51 4.44 4.28 3n6sA1 PRO 242 HB2 -0.99 -0.03 -0.06 -0.04 2.28 1.16 3n6sA1 PRO 242 HB3 -0.36 0.02 0.00 -0.04 2.02 1.64 3n6sA1 PRO 242 HG2 -0.38 -0.00 0.02 -0.04 2.03 1.64 3n6sA1 PRO 242 HG3 -0.24 0.15 0.02 -0.04 2.03 1.91 3n6sA1 PRO 242 HD2 -0.18 0.03 0.09 -0.04 3.68 3.57 3n6sA1 PRO 242 HD3 -0.17 0.30 -0.24 -0.04 3.65 3.49 3n6sA1 PHE 243 H -0.07 0.16 -0.45 -0.55 8.34 7.43 3n6sA1 PHE 243 HA -0.06 0.10 0.47 -0.75 4.62 4.38 3n6sA1 PHE 243 HB2 -0.07 0.03 -0.05 -0.04 3.15 3.03 3n6sA1 PHE 243 HB3 -0.06 0.02 0.09 -0.04 3.06 3.07 3n6sA1 PHE 243 HD2 -0.06 0.01 -0.06 -0.04 7.28 7.13 3n6sA1 PHE 243 HE2 -0.06 0.11 -0.01 -0.04 7.38 7.37 3n6sA1 PHE 243 HZ -0.06 0.01 -0.00 -0.04 7.32 7.22 3n6sA1 ILE 244 H -0.04 0.37 -0.68 -0.55 8.25 7.34 3n6sA1 ILE 244 HA 0.02 0.10 0.28 -0.75 4.18 3.83 3n6sA1 ILE 244 HB -0.02 0.12 -0.04 -0.04 1.89 1.91 3n6sA1 ILE 244 HG12 -0.02 -0.01 -0.12 -0.04 1.49 1.29 3n6sA1 ILE 244 HG13 -0.00 -0.06 -0.26 -0.04 1.21 0.85 3n6sA1 ILE 244 HG23 -0.07 0.02 -0.06 -0.04 0.93 0.78 3n6sA1 ILE 244 HD13 0.03 -0.00 -0.05 -0.04 0.88 0.81 3n6sA1 LEU 245 H -0.06 0.23 -0.17 -0.55 8.37 7.82 3n6sA1 LEU 245 HA -0.04 0.07 0.28 -0.75 4.35 3.91 3n6sA1 LEU 245 HB2 -0.14 0.08 0.06 -0.04 1.64 1.60 3n6sA1 LEU 245 HB3 -0.12 -0.01 0.05 -0.04 1.64 1.52 3n6sA1 LEU 245 HG -0.10 0.02 -0.03 -0.04 1.64 1.49 3n6sA1 LEU 245 HD13 -0.17 0.01 -0.02 -0.04 0.93 0.71 3n6sA1 LEU 245 HD23 -0.03 -0.00 -0.05 -0.04 0.89 0.76 3n6sA1 ILE 246 H -0.01 0.16 -0.61 -0.55 8.25 7.24 3n6sA1 ILE 246 HA -0.02 0.13 0.76 -0.75 4.18 4.30 3n6sA1 ILE 246 HB 0.01 -0.03 0.07 -0.04 1.89 1.91 3n6sA1 ILE 246 HG12 0.06 -0.00 -0.05 -0.04 1.49 1.46 3n6sA1 ILE 246 HG13 0.06 0.06 0.11 -0.04 1.21 1.40 3n6sA1 ILE 246 HG23 -0.02 -0.02 -0.24 -0.04 0.93 0.61 3n6sA1 ILE 246 HD13 0.11 -0.02 0.01 -0.04 0.88 0.94 3n6sA1 GLN 247 H -0.01 0.39 -0.42 -0.55 8.47 7.88 3n6sA1 GLN 247 HA -0.02 0.06 0.61 -0.75 4.36 4.26 3n6sA1 GLN 247 HB2 -0.01 0.05 -0.02 -0.04 2.15 2.13 3n6sA1 GLN 247 HB3 -0.01 -0.05 0.08 -0.04 2.02 2.00 3n6sA1 GLN 247 HG2 0.02 -0.06 -0.69 -0.04 2.40 1.63 3n6sA1 GLN 247 HG3 0.02 -0.06 -0.08 -0.04 2.39 2.22 3n6sA1 GLN 247 HE21 -0.03 -0.12 0.05 -0.04 6.97 6.82 3n6sA1 GLN 247 HE22 0.06 0.19 0.00 -0.04 7.69 7.89 3n6sA1 SER 248 H -0.03 0.13 0.12 -0.55 8.46 8.13 3n6sA1 SER 248 HA -0.06 0.13 0.50 -0.75 4.49 4.31 3n6sA1 SER 248 HB2 -0.06 -0.14 0.12 -0.04 3.95 3.82 3n6sA1 SER 248 HB3 -0.04 0.12 0.13 -0.04 3.93 4.10 3n6sA1 THR 249 H -0.13 0.18 0.19 -0.55 8.28 7.98 3n6sA1 THR 249 HA -0.35 0.16 0.46 -0.75 4.39 3.91 3n6sA1 THR 249 HB -0.73 0.04 0.01 -0.04 4.32 3.59 3n6sA1 THR 249 HG23 -0.17 0.04 0.00 -0.04 1.22 1.05 3n6sA1 LYS 250 H -0.14 0.04 -0.15 -0.55 8.42 7.62 3n6sA1 LYS 250 HA -0.11 0.09 0.37 -0.75 4.32 3.92 3n6sA1 LYS 250 HB2 -0.07 0.01 0.09 -0.04 1.87 1.86 3n6sA1 LYS 250 HB3 -0.06 -0.07 0.06 -0.04 1.79 1.68 3n6sA1 LYS 250 HG2 -0.03 0.02 -0.15 -0.04 1.46 1.26 3n6sA1 LYS 250 HG3 -0.04 0.03 0.01 -0.04 1.46 1.42 3n6sA1 LYS 250 HD2 -0.03 0.00 0.00 -0.04 1.69 1.63 3n6sA1 LYS 250 HD3 -0.03 -0.01 -0.03 -0.04 1.68 1.57 3n6sA1 LYS 250 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.94 3n6sA1 LYS 250 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.90 3n6sA1 ARG 251 H -0.07 0.00 -0.26 -0.55 8.46 7.59 3n6sA1 ARG 251 HA -0.02 -0.02 0.36 -0.75 4.34 3.91 3n6sA1 ARG 251 HB2 -0.03 -0.11 0.13 -0.04 1.90 1.84 3n6sA1 ARG 251 HB3 -0.04 0.11 0.17 -0.04 1.80 2.00 3n6sA1 ARG 251 HG2 -0.01 0.19 -0.25 -0.04 1.67 1.56 3n6sA1 ARG 251 HG3 -0.02 -0.10 -0.05 -0.04 1.67 1.47 3n6sA1 ARG 251 HD2 -0.03 -0.04 0.04 -0.04 3.22 3.16 3n6sA1 ARG 251 HD3 -0.03 0.41 -0.18 -0.04 3.22 3.37 3n6sA1 VAL 252 H -0.05 0.49 -0.06 -0.55 8.24 8.08 3n6sA1 VAL 252 HA 0.06 0.14 0.34 -0.75 4.13 3.91 3n6sA1 VAL 252 HB -0.01 -0.05 0.10 -0.04 2.12 2.12 3n6sA1 VAL 252 HG13 0.23 -0.01 -0.14 -0.04 0.97 1.01 3n6sA1 VAL 252 HG23 0.02 0.07 -0.02 -0.04 0.95 0.98 3n6sA1 LYS 253 H -0.15 0.75 -0.11 -0.55 8.42 8.36 3n6sA1 LYS 253 HA 0.43 -0.02 0.37 -0.75 4.32 4.34 3n6sA1 LYS 253 HB2 -0.36 0.00 0.09 -0.04 1.87 1.57 3n6sA1 LYS 253 HB3 -0.07 0.08 0.13 -0.04 1.79 1.89 3n6sA1 LYS 253 HG2 0.11 -0.02 -0.18 -0.04 1.46 1.33 3n6sA1 LYS 253 HG3 0.33 -0.02 0.01 -0.04 1.46 1.73 3n6sA1 LYS 253 HD2 0.13 -0.01 -0.04 -0.04 1.69 1.73 3n6sA1 LYS 253 HD3 -0.02 -0.02 -0.05 -0.04 1.68 1.54 3n6sA1 LYS 253 HE2 0.05 -0.02 -0.04 -0.04 2.99 2.94 3n6sA1 LYS 253 HE3 0.07 -0.00 -0.05 -0.04 2.99 2.96 3n6sA1 ALA 254 H 0.02 0.56 -0.19 -0.55 8.40 8.24 3n6sA1 ALA 254 HA 0.06 -0.04 0.47 -0.75 4.34 4.08 3n6sA1 ALA 254 HB3 0.02 0.04 0.15 -0.04 1.41 1.58 3n6sA1 ASN 255 H 0.06 0.68 0.03 -0.55 8.53 8.76 3n6sA1 ASN 255 HA 0.11 -0.11 0.38 -0.75 4.76 4.39 3n6sA1 ASN 255 HB2 0.08 0.11 0.14 -0.04 2.88 3.16 3n6sA1 ASN 255 HB3 0.11 0.01 -0.04 -0.04 2.79 2.83 3n6sA1 ASN 255 HD21 -0.01 0.08 -0.15 -0.04 7.03 6.90 3n6sA1 ASN 255 HD22 0.03 0.01 0.09 -0.04 7.74 7.83 3n6sA1 ILE 256 H 0.15 0.70 -0.24 -0.55 8.25 8.31 3n6sA1 ILE 256 HA 0.15 0.04 0.48 -0.75 4.18 4.09 3n6sA1 ILE 256 HB 0.18 0.14 0.14 -0.04 1.89 2.32 3n6sA1 ILE 256 HG12 0.13 -0.03 -0.04 -0.04 1.49 1.51 3n6sA1 ILE 256 HG13 0.17 0.10 -0.05 -0.04 1.21 1.39 3n6sA1 ILE 256 HG23 0.08 -0.03 -0.22 -0.04 0.93 0.73 3n6sA1 ILE 256 HD13 0.19 -0.02 -0.12 -0.04 0.88 0.89 3n6sA1 GLU 257 H 0.13 0.63 -0.03 -0.55 8.60 8.79 3n6sA1 GLU 257 HA 0.06 -0.04 0.42 -0.75 4.29 3.98 3n6sA1 GLU 257 HB2 0.08 0.04 0.15 -0.04 2.09 2.32 3n6sA1 GLU 257 HB3 0.09 0.14 0.17 -0.04 1.99 2.35 3n6sA1 GLU 257 HG2 0.05 -0.02 0.02 -0.04 2.34 2.34 3n6sA1 GLU 257 HG3 0.05 -0.02 -0.06 -0.04 2.34 2.26 3n6sA1 PHE 258 H 0.23 0.43 -0.44 -0.55 8.34 8.01 3n6sA1 PHE 258 HA -0.04 -0.02 0.51 -0.75 4.62 4.32 3n6sA1 PHE 258 HB2 -0.00 -0.09 0.06 -0.04 3.15 3.07 3n6sA1 PHE 258 HB3 0.02 0.38 0.20 -0.04 3.06 3.63 3n6sA1 PHE 258 HD2 -0.02 0.05 -0.03 -0.04 7.28 7.24 3n6sA1 PHE 258 HE2 -0.07 0.02 -0.11 -0.04 7.38 7.18 3n6sA1 PHE 258 HZ -0.17 0.02 -0.12 -0.04 7.32 7.01 3n6sA1 LEU 259 H 0.19 0.50 -0.01 -0.55 8.37 8.51 3n6sA1 LEU 259 HA -0.13 -0.03 0.29 -0.75 4.35 3.73 3n6sA1 LEU 259 HB2 0.09 0.15 0.11 -0.04 1.64 1.95 3n6sA1 LEU 259 HB3 0.07 -0.07 -0.02 -0.04 1.64 1.59 3n6sA1 LEU 259 HG 0.30 0.22 0.12 -0.04 1.64 2.24 3n6sA1 LEU 259 HD13 0.12 -0.00 -0.07 -0.04 0.93 0.94 3n6sA1 LEU 259 HD23 0.21 -0.03 -0.03 -0.04 0.89 1.00 3n6sA1 ARG 260 H 0.00 0.48 -0.46 -0.55 8.46 7.94 3n6sA1 ARG 260 HA 0.01 -0.04 0.28 -0.75 4.34 3.84 3n6sA1 ARG 260 HB2 0.02 0.11 0.05 -0.04 1.90 2.04 3n6sA1 ARG 260 HB3 -0.00 0.01 0.16 -0.04 1.80 1.93 3n6sA1 ARG 260 HG2 -0.00 -0.04 -0.05 -0.04 1.67 1.54 3n6sA1 ARG 260 HG3 0.01 -0.02 -0.04 -0.04 1.67 1.57 3n6sA1 ARG 260 HD2 0.00 -0.02 -0.04 -0.04 3.22 3.12 3n6sA1 ARG 260 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 3n6sA1 SER 261 H -0.06 0.51 0.05 -0.55 8.46 8.41 3n6sA1 SER 261 HA -0.06 -0.01 0.38 -0.75 4.49 4.05 3n6sA1 SER 261 HB2 -0.07 -0.05 0.01 -0.04 3.95 3.80 3n6sA1 SER 261 HB3 -0.04 -0.06 0.13 -0.04 3.93 3.92 3n6sA1 THR 262 H -0.40 0.71 -0.12 -0.55 8.28 7.92 3n6sA1 THR 262 HA -0.46 -0.04 0.24 -0.75 4.39 3.37 3n6sA1 THR 262 HB -1.33 0.11 -0.05 -0.04 4.32 3.01 3n6sA1 THR 262 HG23 -2.25 -0.02 -0.23 -0.04 1.22 -1.32 3n6sA1 PHE 263 H -0.15 0.33 -0.39 -0.55 8.34 7.58 3n6sA1 PHE 263 HA -0.11 0.15 0.48 -0.75 4.62 4.39 3n6sA1 PHE 263 HB2 -0.14 0.14 -0.01 -0.04 3.15 3.10 3n6sA1 PHE 263 HB3 -0.08 -0.04 -0.12 -0.04 3.06 2.78 3n6sA1 PHE 263 HD2 -0.18 0.12 0.01 -0.04 7.28 7.18 3n6sA1 PHE 263 HE2 -0.19 -0.03 -0.06 -0.04 7.38 7.07 3n6sA1 PHE 263 HZ -0.13 -0.03 -0.11 -0.04 7.32 7.01 3n6sA1 ASN 264 H 0.00 0.29 -0.00 -0.55 8.53 8.28 3n6sA1 ASN 264 HA 0.02 0.03 0.41 -0.75 4.76 4.46 3n6sA1 ASN 264 HB2 0.01 -0.02 0.05 -0.04 2.88 2.88 3n6sA1 ASN 264 HB3 0.03 0.11 -0.19 -0.04 2.79 2.70 3n6sA1 ASN 264 HD21 0.02 -0.09 -0.09 -0.04 7.03 6.82 3n6sA1 ASN 264 HD22 0.01 0.05 -0.05 -0.04 7.74 7.72 3n6sA1 LEU 265 H 0.03 0.15 0.03 -0.55 8.37 8.03 3n6sA1 LEU 265 HA 0.02 0.19 0.67 -0.75 4.35 4.47 3n6sA1 LEU 265 HB2 0.01 0.00 -0.10 -0.04 1.64 1.51 3n6sA1 LEU 265 HB3 -0.00 -0.17 0.07 -0.04 1.64 1.50 3n6sA1 LEU 265 HG 0.04 0.03 -0.45 -0.04 1.64 1.23 3n6sA1 LEU 265 HD13 -0.09 0.02 -0.21 -0.04 0.93 0.60 3n6sA1 LEU 265 HD23 -0.02 0.02 -0.03 -0.04 0.89 0.81 3n6sA1 ASN 266 H 0.00 0.08 0.14 -0.55 8.53 8.21 3n6sA1 ASN 266 HA -0.00 0.30 0.93 -0.75 4.76 5.23 3n6sA1 ASN 266 HB2 -0.01 -0.01 0.15 -0.04 2.88 2.97 3n6sA1 ASN 266 HB3 -0.00 0.12 0.07 -0.04 2.79 2.94 3n6sA1 ASN 266 HD21 -0.00 0.04 0.04 -0.04 7.03 7.07 3n6sA1 ASN 266 HD22 0.00 0.09 0.02 -0.04 7.74 7.81 3n6sA1 SER 267 H -0.01 0.22 0.15 -0.55 8.46 8.28 3n6sA1 SER 267 HA -0.02 0.08 0.31 -0.75 4.49 4.11 3n6sA1 SER 267 HB2 -0.03 -0.06 0.15 -0.04 3.95 3.98 3n6sA1 SER 267 HB3 -0.04 0.29 0.15 -0.04 3.93 4.28 3n6sA1 GLU 268 H -0.02 0.04 -0.24 -0.55 8.60 7.84 3n6sA1 GLU 268 HA -0.02 0.13 0.42 -0.75 4.29 4.07 3n6sA1 GLU 268 HB2 -0.01 -0.06 0.07 -0.04 2.09 2.05 3n6sA1 GLU 268 HB3 -0.01 0.04 0.01 -0.04 1.99 1.99 3n6sA1 GLU 268 HG2 -0.03 0.07 0.03 -0.04 2.34 2.37 3n6sA1 GLU 268 HG3 -0.02 -0.04 0.06 -0.04 2.34 2.29 3n6sA1 GLU 269 H -0.01 0.07 -0.06 -0.55 8.60 8.05 3n6sA1 GLU 269 HA -0.00 0.06 0.38 -0.75 4.29 3.98 3n6sA1 GLU 269 HB2 -0.01 -0.07 0.16 -0.04 2.09 2.14 3n6sA1 GLU 269 HB3 -0.02 0.08 0.04 -0.04 1.99 2.05 3n6sA1 GLU 269 HG2 -0.00 0.07 0.05 -0.04 2.34 2.42 3n6sA1 GLU 269 HG3 -0.00 -0.09 0.09 -0.04 2.34 2.30 3n6sA1 LEU 270 H -0.00 0.56 -0.30 -0.55 8.37 8.08 3n6sA1 LEU 270 HA -0.00 0.05 0.36 -0.75 4.35 4.00 3n6sA1 LEU 270 HB2 0.00 -0.03 -0.13 -0.04 1.64 1.44 3n6sA1 LEU 270 HB3 -0.01 0.13 0.02 -0.04 1.64 1.74 3n6sA1 LEU 270 HG 0.02 0.01 -0.22 -0.04 1.64 1.41 3n6sA1 LEU 270 HD13 0.03 -0.01 -0.10 -0.04 0.93 0.81 3n6sA1 LEU 270 HD23 0.01 0.00 -0.12 -0.04 0.89 0.74 3n6sA1 LEU 271 H 0.00 0.59 -0.05 -0.55 8.37 8.37 3n6sA1 LEU 271 HA 0.08 -0.01 0.34 -0.75 4.35 4.01 3n6sA1 LEU 271 HB2 0.03 0.12 0.21 -0.04 1.64 1.96 3n6sA1 LEU 271 HB3 0.10 -0.08 -0.03 -0.04 1.64 1.59 3n6sA1 LEU 271 HG -0.08 0.22 0.08 -0.04 1.64 1.82 3n6sA1 LEU 271 HD13 -0.01 -0.03 -0.18 -0.04 0.93 0.67 3n6sA1 LEU 271 HD23 -0.50 -0.02 0.01 -0.04 0.89 0.34 3n6sA1 VAL 272 H 0.05 0.59 -0.18 -0.55 8.24 8.15 3n6sA1 VAL 272 HA 0.10 -0.01 0.32 -0.75 4.13 3.79 3n6sA1 VAL 272 HB 0.02 0.11 0.10 -0.04 2.12 2.31 3n6sA1 VAL 272 HG13 0.03 -0.02 -0.04 -0.04 0.97 0.90 3n6sA1 VAL 272 HG23 0.03 0.08 0.03 -0.04 0.95 1.06 3n6sA1 LEU 273 H 0.03 0.44 -0.35 -0.55 8.37 7.94 3n6sA1 LEU 273 HA -0.01 -0.01 0.42 -0.75 4.35 4.00 3n6sA1 LEU 273 HB2 -0.06 0.06 0.13 -0.04 1.64 1.73 3n6sA1 LEU 273 HB3 -0.01 0.19 0.22 -0.04 1.64 2.00 3n6sA1 LEU 273 HG -0.05 -0.03 -0.23 -0.04 1.64 1.29 3n6sA1 LEU 273 HD13 -0.14 -0.03 0.01 -0.04 0.93 0.73 3n6sA1 LEU 273 HD23 -0.22 -0.01 -0.05 -0.04 0.89 0.57 3n6sA1 ILE 274 H 0.08 0.58 -0.04 -0.55 8.25 8.32 3n6sA1 ILE 274 HA 0.06 0.01 0.07 -0.75 4.18 3.56 3n6sA1 ILE 274 HB 0.30 0.05 0.02 -0.04 1.89 2.22 3n6sA1 ILE 274 HG12 0.10 -0.04 -0.05 -0.04 1.49 1.46 3n6sA1 ILE 274 HG13 0.10 0.37 0.01 -0.04 1.21 1.65 3n6sA1 ILE 274 HG23 0.10 -0.01 -0.14 -0.04 0.93 0.83 3n6sA1 ILE 274 HD13 0.14 -0.03 -0.13 -0.04 0.88 0.82 3n6sA1 CYS 275 H 0.12 0.41 -0.31 -0.55 8.50 8.18 3n6sA1 CYS 275 HA -0.11 -0.01 0.48 -0.75 4.58 4.19 3n6sA1 CYS 275 HB2 0.08 0.07 0.10 -0.04 2.97 3.18 3n6sA1 CYS 275 HB3 0.03 -0.07 -0.03 -0.04 2.97 2.85 3n6sA1 GLY 276 H 0.04 0.50 -0.12 -0.55 8.43 8.30 3n6sA1 GLY 276 HA2 0.03 -0.00 0.30 -0.51 4.01 3.83 3n6sA1 GLY 276 HA3 0.03 0.03 0.45 -0.51 4.01 4.01 3n6sA1 PRO 277 HA 0.02 0.06 0.36 -0.51 4.44 4.36 3n6sA1 PRO 277 HB2 -0.04 0.04 0.04 -0.04 2.28 2.29 3n6sA1 PRO 277 HB3 0.00 -0.00 0.12 -0.04 2.02 2.10 3n6sA1 PRO 277 HG2 -0.02 0.09 0.11 -0.04 2.03 2.18 3n6sA1 PRO 277 HG3 0.01 0.01 0.11 -0.04 2.03 2.12 3n6sA1 PRO 277 HD2 -0.01 0.09 0.27 -0.04 3.68 3.99 3n6sA1 PRO 277 HD3 0.01 0.08 0.27 -0.04 3.65 3.97 3n6sA1 GLY 278 H -0.00 0.53 -0.25 -0.55 8.43 8.16 3n6sA1 GLY 278 HA2 0.02 0.02 0.36 -0.51 4.01 3.89 3n6sA1 GLY 278 HA3 0.01 -0.02 0.10 -0.51 4.01 3.58 3n6sA1 ALA 279 H 0.02 0.43 -0.59 -0.55 8.40 7.71 3n6sA1 ALA 279 HA 0.01 0.12 0.38 -0.75 4.34 4.10 3n6sA1 ALA 279 HB3 -0.02 0.07 0.02 -0.04 1.41 1.44 3n6sA1 GLU 280 H 0.07 0.26 -0.10 -0.55 8.60 8.29 3n6sA1 GLU 280 HA 0.05 0.05 0.35 -0.75 4.29 3.98 3n6sA1 GLU 280 HB2 0.14 -0.06 -0.02 -0.04 2.09 2.11 3n6sA1 GLU 280 HB3 0.06 0.10 0.10 -0.04 1.99 2.21 3n6sA1 GLU 280 HG2 0.13 0.05 0.07 -0.04 2.34 2.54 3n6sA1 GLU 280 HG3 0.39 -0.05 -0.07 -0.04 2.34 2.57 3n6sA1 ILE 281 H 0.14 0.22 -0.62 -0.55 8.25 7.44 3n6sA1 ILE 281 HA 0.23 -0.03 0.29 -0.75 4.18 3.90 3n6sA1 ILE 281 HB 0.13 0.30 -0.01 -0.04 1.89 2.28 3n6sA1 ILE 281 HG12 0.08 -0.00 -0.02 -0.04 1.49 1.50 3n6sA1 ILE 281 HG13 0.07 -0.01 -0.00 -0.04 1.21 1.23 3n6sA1 ILE 281 HG23 0.19 -0.03 0.02 -0.04 0.93 1.06 3n6sA1 ILE 281 HD13 -0.09 -0.00 -0.05 -0.04 0.88 0.70 3n6sA1 LEU 282 H 0.07 0.55 -0.67 -0.55 8.37 7.78 3n6sA1 LEU 282 HA 0.07 0.01 0.41 -0.75 4.35 4.09 3n6sA1 LEU 282 HB2 0.04 0.11 0.01 -0.04 1.64 1.76 3n6sA1 LEU 282 HB3 0.07 -0.14 0.05 -0.04 1.64 1.58 3n6sA1 LEU 282 HG 0.07 0.22 0.06 -0.04 1.64 1.94 3n6sA1 LEU 282 HD13 0.04 -0.02 -0.01 -0.04 0.93 0.90 3n6sA1 LEU 282 HD23 0.11 -0.04 -0.16 -0.04 0.89 0.76 3n6sA1 ASP 283 H 0.02 0.51 -0.18 -0.55 8.40 8.20 3n6sA1 ASP 283 HA -0.02 0.08 0.56 -0.75 4.63 4.50 3n6sA1 ASP 283 HB2 -0.10 0.11 0.06 -0.04 2.71 2.73 3n6sA1 ASP 283 HB3 -0.12 -0.06 0.01 -0.04 2.70 2.48 3n6sA1 LEU 284 H -0.01 0.18 -0.35 -0.55 8.37 7.65 3n6sA1 LEU 284 HA -0.18 -0.03 0.26 -0.75 4.35 3.65 3n6sA1 LEU 284 HB2 -0.02 0.14 0.06 -0.04 1.64 1.78 3n6sA1 LEU 284 HB3 -0.05 -0.17 0.04 -0.04 1.64 1.43 3n6sA1 LEU 284 HG 0.14 0.07 0.06 -0.04 1.64 1.87 3n6sA1 LEU 284 HD13 0.13 -0.02 -0.01 -0.04 0.93 0.99 3n6sA1 LEU 284 HD23 -0.00 -0.01 -0.06 -0.04 0.89 0.77 3n6sA1 SER 285 H -0.19 0.04 0.15 -0.55 8.46 7.91 3n6sA1 SER 285 HA -0.04 0.18 0.48 -0.75 4.49 4.35 3n6sA1 SER 285 HB2 -0.08 0.08 0.14 -0.04 3.95 4.05 3n6sA1 SER 285 HB3 -0.01 -0.04 0.08 -0.04 3.93 3.92 3n6sA1 ASN 286 H -0.01 0.14 0.16 -0.55 8.53 8.28 3n6sA1 ASN 286 HA -0.01 0.05 0.41 -0.75 4.76 4.46 3n6sA1 ASN 286 HB2 -0.01 0.02 0.16 -0.04 2.88 3.01 3n6sA1 ASN 286 HB3 0.00 0.01 0.18 -0.04 2.79 2.94 3n6sA1 ASN 286 HD21 -0.00 0.02 -0.03 -0.04 7.03 6.98 3n6sA1 ASN 286 HD22 -0.00 0.00 0.01 -0.04 7.74 7.71 3n6sA1 ASP 287 H -0.02 0.19 0.21 -0.55 8.40 8.23 3n6sA1 ASP 287 HA -0.04 -0.04 0.34 -0.75 4.63 4.14 3n6sA1 ASP 287 HB2 -0.01 -0.03 -0.30 -0.04 2.71 2.33 3n6sA1 ASP 287 HB3 -0.01 0.16 0.01 -0.04 2.70 2.83 3n6sA1 TYR 288 H 0.09 0.44 -0.81 -0.55 8.29 7.46 3n6sA1 TYR 288 HA -0.05 0.09 0.50 -0.75 4.56 4.35 3n6sA1 TYR 288 HB2 -0.04 0.02 -0.03 -0.04 3.06 2.96 3n6sA1 TYR 288 HB3 -0.06 0.05 0.06 -0.04 2.98 2.99 3n6sA1 TYR 288 HD2 -0.04 -0.01 -0.24 -0.04 7.15 6.83 3n6sA1 TYR 288 HE2 0.02 0.12 -0.05 -0.04 6.85 6.90 3n6sA1 ALA 289 H 0.05 0.24 -0.05 -0.55 8.40 8.10 3n6sA1 ALA 289 HA -0.02 0.12 0.34 -0.75 4.34 4.02 3n6sA1 ALA 289 HB3 -0.59 0.03 0.05 -0.04 1.41 0.85 3n6sA1 ARG 290 H -0.28 0.00 -0.35 -0.55 8.46 7.27 3n6sA1 ARG 290 HA 0.00 0.08 0.35 -0.75 4.34 4.02 3n6sA1 ARG 290 HB2 -0.06 -0.02 0.06 -0.04 1.90 1.84 3n6sA1 ARG 290 HB3 -0.06 0.04 0.06 -0.04 1.80 1.81 3n6sA1 ARG 290 HG2 0.08 0.01 0.02 -0.04 1.67 1.74 3n6sA1 ARG 290 HG3 0.04 0.01 -0.01 -0.04 1.67 1.67 3n6sA1 ARG 290 HD2 -0.01 0.01 -0.08 -0.04 3.22 3.10 3n6sA1 ARG 290 HD3 -0.00 0.01 -0.47 -0.04 3.22 2.72 3n6sA1 ARG 291 H -0.11 0.52 -0.23 -0.55 8.46 8.09 3n6sA1 ARG 291 HA -0.07 0.00 0.51 -0.75 4.34 4.03 3n6sA1 ARG 291 HB2 -0.19 0.17 0.31 -0.04 1.90 2.16 3n6sA1 ARG 291 HB3 -0.18 -0.07 0.02 -0.04 1.80 1.53 3n6sA1 ARG 291 HG2 -0.07 -0.06 0.06 -0.04 1.67 1.57 3n6sA1 ARG 291 HG3 -0.06 0.08 0.10 -0.04 1.67 1.75 3n6sA1 ARG 291 HD2 -0.05 -0.03 0.01 -0.04 3.22 3.11 3n6sA1 ARG 291 HD3 -0.07 0.02 0.01 -0.04 3.22 3.14 3n6sA1 SER 292 H -0.29 0.90 0.09 -0.55 8.46 8.62 3n6sA1 SER 292 HA -0.24 -0.07 0.34 -0.75 4.49 3.76 3n6sA1 SER 292 HB2 -0.59 -0.02 0.12 -0.04 3.95 3.42 3n6sA1 SER 292 HB3 -0.12 -0.00 0.14 -0.04 3.93 3.90 3n6sA1 TYR 293 H 0.05 0.59 -0.28 -0.55 8.29 8.09 3n6sA1 TYR 293 HA -0.08 0.03 0.51 -0.75 4.56 4.26 3n6sA1 TYR 293 HB2 0.19 0.02 0.06 -0.04 3.06 3.28 3n6sA1 TYR 293 HB3 0.11 0.08 0.11 -0.04 2.98 3.24 3n6sA1 TYR 293 HD2 0.02 0.02 -0.11 -0.04 7.15 7.03 3n6sA1 TYR 293 HE2 -0.05 0.02 -0.08 -0.04 6.85 6.69 3n6sA1 ALA 294 H 0.06 0.56 -0.01 -0.55 8.40 8.46 3n6sA1 ALA 294 HA -0.13 -0.04 0.41 -0.75 4.34 3.82 3n6sA1 ALA 294 HB3 -0.03 0.03 0.16 -0.04 1.41 1.52 3n6sA1 ASN 295 H -0.14 0.63 -0.27 -0.55 8.53 8.20 3n6sA1 ASN 295 HA -0.11 -0.02 0.42 -0.75 4.76 4.30 3n6sA1 ASN 295 HB2 -0.11 -0.05 0.07 -0.04 2.88 2.74 3n6sA1 ASN 295 HB3 -0.19 0.24 0.15 -0.04 2.79 2.96 3n6sA1 ASN 295 HD21 0.05 0.04 0.06 -0.04 7.03 7.14 3n6sA1 ASN 295 HD22 -0.20 0.12 0.03 -0.04 7.74 7.65 3n6sA1 ILE 296 H -0.33 0.49 -0.05 -0.55 8.25 7.81 3n6sA1 ILE 296 HA -0.38 -0.03 0.41 -0.75 4.18 3.43 3n6sA1 ILE 296 HB -0.44 0.14 0.22 -0.04 1.89 1.76 3n6sA1 ILE 296 HG12 -1.48 -0.08 0.01 -0.04 1.49 -0.10 3n6sA1 ILE 296 HG13 -0.55 0.25 0.15 -0.04 1.21 1.01 3n6sA1 ILE 296 HG23 -0.07 -0.02 -0.18 -0.04 0.93 0.62 3n6sA1 ILE 296 HD13 -0.18 0.01 -0.15 -0.04 0.88 0.52 3n6sA1 LYS 297 H -0.56 0.81 -0.03 -0.55 8.42 8.09 3n6sA1 LYS 297 HA -0.49 -0.05 0.35 -0.75 4.32 3.37 3n6sA1 LYS 297 HB2 -0.84 0.04 0.04 -0.04 1.87 1.07 3n6sA1 LYS 297 HB3 -0.46 0.13 0.14 -0.04 1.79 1.57 3n6sA1 LYS 297 HG2 -1.11 -0.02 -0.22 -0.04 1.46 0.06 3n6sA1 LYS 297 HG3 -1.08 -0.07 -0.01 -0.04 1.46 0.27 3n6sA1 LYS 297 HD2 -0.17 0.03 -0.03 -0.04 1.69 1.47 3n6sA1 LYS 297 HD3 -0.26 0.01 -0.02 -0.04 1.68 1.36 3n6sA1 LYS 297 HE2 -0.34 -0.03 -0.04 -0.04 2.99 2.54 3n6sA1 LYS 297 HE3 -0.21 -0.03 -0.01 -0.04 2.99 2.70 3n6sA1 GLU 298 H -0.24 0.66 -0.17 -0.55 8.60 8.31 3n6sA1 GLU 298 HA -0.08 -0.03 0.37 -0.75 4.29 3.79 3n6sA1 GLU 298 HB2 -0.09 -0.03 0.10 -0.04 2.09 2.03 3n6sA1 GLU 298 HB3 -0.08 0.14 0.18 -0.04 1.99 2.19 3n6sA1 GLU 298 HG2 0.01 -0.05 -0.06 -0.04 2.34 2.20 3n6sA1 GLU 298 HG3 -0.01 -0.04 -0.01 -0.04 2.34 2.24 3n6sA1 LYS 299 H -0.05 0.62 -0.07 -0.55 8.42 8.37 3n6sA1 LYS 299 HA 0.03 0.01 0.43 -0.75 4.32 4.04 3n6sA1 LYS 299 HB2 0.13 0.01 0.12 -0.04 1.87 2.09 3n6sA1 LYS 299 HB3 0.21 0.09 0.15 -0.04 1.79 2.20 3n6sA1 LYS 299 HG2 0.13 -0.05 -0.04 -0.04 1.46 1.47 3n6sA1 LYS 299 HG3 0.05 -0.01 -0.20 -0.04 1.46 1.26 3n6sA1 LYS 299 HD2 0.02 0.00 0.08 -0.04 1.69 1.76 3n6sA1 LYS 299 HD3 0.05 -0.02 0.04 -0.04 1.68 1.71 3n6sA1 LYS 299 HE2 -0.04 -0.00 0.03 -0.04 2.99 2.94 3n6sA1 LYS 299 HE3 -0.02 0.00 -0.03 -0.04 2.99 2.90 3n6sA1 LEU 300 H -0.01 0.70 -0.09 -0.55 8.37 8.42 3n6sA1 LEU 300 HA 0.01 0.05 0.47 -0.75 4.35 4.13 3n6sA1 LEU 300 HB2 -0.03 0.18 0.11 -0.04 1.64 1.85 3n6sA1 LEU 300 HB3 0.07 -0.11 -0.09 -0.04 1.64 1.46 3n6sA1 LEU 300 HG -0.13 -0.05 -0.03 -0.04 1.64 1.40 3n6sA1 LEU 300 HD13 -0.03 0.03 -0.09 -0.04 0.93 0.80 3n6sA1 LEU 300 HD23 -0.32 -0.01 -0.08 -0.04 0.89 0.44 3n6sA1 PHE 301 H 0.18 0.89 0.05 -0.55 8.34 8.90 3n6sA1 PHE 301 HA -0.02 -0.05 0.39 -0.75 4.62 4.19 3n6sA1 PHE 301 HB2 -0.03 0.15 0.13 -0.04 3.15 3.36 3n6sA1 PHE 301 HB3 -0.02 -0.03 -0.05 -0.04 3.06 2.92 3n6sA1 PHE 301 HD2 -0.02 -0.07 -0.13 -0.04 7.28 7.03 3n6sA1 PHE 301 HE2 0.00 -0.01 -0.30 -0.04 7.38 7.02 3n6sA1 PHE 301 HZ 0.01 -0.08 -0.02 -0.04 7.32 7.19 3n6sA1 SER 302 H 0.11 0.48 -0.55 -0.55 8.46 7.94 3n6sA1 SER 302 HA 0.05 -0.01 0.42 -0.75 4.49 4.20 3n6sA1 SER 302 HB2 0.03 -0.12 0.12 -0.04 3.95 3.94 3n6sA1 SER 302 HB3 0.04 0.25 0.19 -0.04 3.93 4.37 3n6sA1 LEU 303 H 0.05 0.52 -0.43 -0.55 8.37 7.96 3n6sA1 LEU 303 HA -0.00 0.13 0.77 -0.75 4.35 4.50 3n6sA1 LEU 303 HB2 -0.00 0.04 0.13 -0.04 1.64 1.77 3n6sA1 LEU 303 HB3 -0.01 -0.12 0.18 -0.04 1.64 1.65 3n6sA1 LEU 303 HG 0.00 0.25 0.02 -0.04 1.64 1.87 3n6sA1 LEU 303 HD13 -0.04 -0.05 -0.02 -0.04 0.93 0.78 3n6sA1 LEU 303 HD23 -0.01 -0.00 -0.05 -0.04 0.89 0.78 3n6sA1 GLY 304 H 0.01 0.44 -0.31 -0.55 8.43 8.02 3n6sA1 GLY 304 HA2 -0.05 0.04 0.29 -0.51 4.01 3.78 3n6sA1 GLY 304 HA3 -0.03 0.06 0.55 -0.51 4.01 4.08 3n6sA1 CYS 305 H 0.02 0.24 -0.09 -0.55 8.50 8.12 3n6sA1 CYS 305 HA -0.00 0.10 0.35 -0.75 4.58 4.27 3n6sA1 CYS 305 HB2 0.16 -0.01 -0.36 -0.04 2.97 2.72 3n6sA1 CYS 305 HB3 0.10 -0.16 0.01 -0.04 2.97 2.88 3n6sA1 THR 306 H 0.06 0.08 0.14 -0.55 8.28 8.02 3n6sA1 THR 306 HA -0.12 0.29 0.80 -0.75 4.39 4.61 3n6sA1 THR 306 HB 0.06 -0.47 0.14 -0.04 4.32 4.00 3n6sA1 THR 306 HG23 0.01 -0.03 0.08 -0.04 1.22 1.25 3n6sA1 GLU 307 H 0.02 0.25 0.17 -0.55 8.60 8.49 3n6sA1 GLU 307 HA 0.51 0.11 0.46 -0.75 4.29 4.63 3n6sA1 GLU 307 HB2 0.29 0.06 0.14 -0.04 2.09 2.54 3n6sA1 GLU 307 HB3 0.12 -0.04 0.16 -0.04 1.99 2.18 3n6sA1 GLU 307 HG2 0.11 0.03 -0.02 -0.04 2.34 2.41 3n6sA1 GLU 307 HG3 0.14 0.01 -0.29 -0.04 2.34 2.16 3n6sA1 GLU 308 H 0.10 0.05 -0.19 -0.55 8.60 8.01 3n6sA1 GLU 308 HA 0.12 0.19 0.47 -0.75 4.29 4.32 3n6sA1 GLU 308 HB2 0.07 0.09 0.08 -0.04 2.09 2.29 3n6sA1 GLU 308 HB3 0.07 0.01 0.07 -0.04 1.99 2.10 3n6sA1 GLU 308 HG2 0.05 -0.15 -0.01 -0.04 2.34 2.19 3n6sA1 GLU 308 HG3 0.06 0.05 -0.30 -0.04 2.34 2.11 3n6sA1 GLU 309 H 0.10 -0.06 -0.21 -0.55 8.60 7.89 3n6sA1 GLU 309 HA 0.10 0.12 0.54 -0.75 4.29 4.30 3n6sA1 GLU 309 HB2 0.09 -0.29 0.25 -0.04 2.09 2.10 3n6sA1 GLU 309 HB3 0.08 0.08 -0.02 -0.04 1.99 2.09 3n6sA1 GLU 309 HG2 0.06 0.08 0.04 -0.04 2.34 2.48 3n6sA1 GLU 309 HG3 0.05 -0.03 0.05 -0.04 2.34 2.36 3n6sA1 VAL 310 H 0.19 0.63 -0.16 -0.55 8.24 8.36 3n6sA1 VAL 310 HA 0.18 0.03 0.33 -0.75 4.13 3.91 3n6sA1 VAL 310 HB 0.16 0.16 0.12 -0.04 2.12 2.52 3n6sA1 VAL 310 HG13 -0.07 -0.01 -0.17 -0.04 0.97 0.68 3n6sA1 VAL 310 HG23 0.12 0.02 -0.06 -0.04 0.95 1.00 3n6sA1 GLN 311 H 0.21 0.38 -0.16 -0.55 8.47 8.36 3n6sA1 GLN 311 HA 0.44 0.02 0.38 -0.75 4.36 4.44 3n6sA1 GLN 311 HB2 0.19 0.02 0.16 -0.04 2.15 2.47 3n6sA1 GLN 311 HB3 0.32 0.02 0.03 -0.04 2.02 2.35 3n6sA1 GLN 311 HG2 0.21 -0.06 0.06 -0.04 2.40 2.57 3n6sA1 GLN 311 HG3 0.18 0.37 0.16 -0.04 2.39 3.05 3n6sA1 GLN 311 HE21 0.04 0.01 -0.08 -0.04 6.97 6.91 3n6sA1 GLN 311 HE22 0.06 -0.09 0.01 -0.04 7.69 7.63 3n6sA1 LYS 312 H 0.17 0.44 -0.18 -0.55 8.42 8.30 3n6sA1 LYS 312 HA 0.08 0.00 0.37 -0.75 4.32 4.03 3n6sA1 LYS 312 HB2 0.14 0.10 0.15 -0.04 1.87 2.22 3n6sA1 LYS 312 HB3 0.10 -0.01 0.01 -0.04 1.79 1.85 3n6sA1 LYS 312 HG2 0.07 -0.05 0.04 -0.04 1.46 1.49 3n6sA1 LYS 312 HG3 0.10 0.23 0.12 -0.04 1.46 1.87 3n6sA1 LYS 312 HD2 0.06 -0.01 0.01 -0.04 1.69 1.70 3n6sA1 LYS 312 HD3 0.06 -0.05 -0.00 -0.04 1.68 1.65 3n6sA1 LYS 312 HE2 0.07 -0.06 -0.02 -0.04 2.99 2.93 3n6sA1 LYS 312 HE3 0.09 0.07 0.02 -0.04 2.99 3.12 3n6sA1 PHE 313 H 0.30 0.44 -0.21 -0.55 8.34 8.32 3n6sA1 PHE 313 HA 0.11 0.10 0.30 -0.75 4.62 4.36 3n6sA1 PHE 313 HB2 0.10 -0.01 0.11 -0.04 3.15 3.32 3n6sA1 PHE 313 HB3 0.12 0.10 0.15 -0.04 3.06 3.38 3n6sA1 PHE 313 HD2 0.11 0.08 -0.02 -0.04 7.28 7.40 3n6sA1 PHE 313 HE2 0.19 -0.01 -0.12 -0.04 7.38 7.40 3n6sA1 PHE 313 HZ 0.32 -0.01 -0.07 -0.04 7.32 7.52 3n6sA1 VAL 314 H 0.29 0.49 -0.23 -0.55 8.24 8.24 3n6sA1 VAL 314 HA -0.16 0.07 0.38 -0.75 4.13 3.66 3n6sA1 VAL 314 HB 0.46 0.08 0.09 -0.04 2.12 2.70 3n6sA1 VAL 314 HG13 0.24 -0.03 -0.16 -0.04 0.97 0.98 3n6sA1 VAL 314 HG23 0.41 0.04 -0.02 -0.04 0.95 1.34 3n6sA1 LEU 315 H 0.05 0.75 0.02 -0.55 8.37 8.64 3n6sA1 LEU 315 HA -0.25 -0.05 0.33 -0.75 4.35 3.62 3n6sA1 LEU 315 HB2 -0.05 0.08 0.12 -0.04 1.64 1.75 3n6sA1 LEU 315 HB3 -0.15 -0.08 -0.00 -0.04 1.64 1.36 3n6sA1 LEU 315 HG -0.29 0.13 0.06 -0.04 1.64 1.49 3n6sA1 LEU 315 HD13 -0.09 -0.03 -0.12 -0.04 0.93 0.65 3n6sA1 LEU 315 HD23 -1.15 -0.03 -0.04 -0.04 0.89 -0.36 3n6sA1 SER 316 H -0.01 0.78 -0.33 -0.55 8.46 8.36 3n6sA1 SER 316 HA -0.00 0.00 0.51 -0.75 4.49 4.24 3n6sA1 SER 316 HB2 0.02 -0.11 0.12 -0.04 3.95 3.94 3n6sA1 SER 316 HB3 0.03 -0.04 0.04 -0.04 3.93 3.92 3n6sA1 TYR 317 H -0.05 0.50 -0.74 -0.55 8.29 7.46 3n6sA1 TYR 317 HA -0.09 -0.01 0.46 -0.75 4.56 4.17 3n6sA1 TYR 317 HB2 -0.11 0.20 -0.11 -0.04 3.06 3.00 3n6sA1 TYR 317 HB3 -0.30 0.14 -0.03 -0.04 2.98 2.76 3n6sA1 TYR 317 HD2 -0.14 0.07 -0.02 -0.04 7.15 7.02 3n6sA1 TYR 317 HE2 0.02 0.05 -0.11 -0.04 6.85 6.78 3n6sA1 PRO 318 HA -0.21 0.09 0.35 -0.51 4.44 4.16 3n6sA1 PRO 318 HB2 -0.16 0.05 -0.07 -0.04 2.28 2.06 3n6sA1 PRO 318 HB3 -0.11 -0.03 0.03 -0.04 2.02 1.86 3n6sA1 PRO 318 HG2 -0.08 -0.03 -0.10 -0.04 2.03 1.78 3n6sA1 PRO 318 HG3 -0.13 0.11 0.03 -0.04 2.03 2.00 3n6sA1 PRO 318 HD2 -0.04 0.05 0.11 -0.04 3.68 3.76 3n6sA1 PRO 318 HD3 -0.03 0.25 -0.01 -0.04 3.65 3.82 3n6sA1 ASP 319 H -0.56 0.18 -0.45 -0.55 8.40 7.02 3n6sA1 ASP 319 HA -0.69 0.07 0.46 -0.75 4.63 3.71 3n6sA1 ASP 319 HB2 -0.60 0.06 -0.08 -0.04 2.71 2.05 3n6sA1 ASP 319 HB3 -0.01 -0.00 0.05 -0.04 2.70 2.70 3n6sA1 VAL 320 H -0.69 0.41 -0.37 -0.55 8.24 7.04 3n6sA1 VAL 320 HA -0.14 0.06 0.35 -0.75 4.13 3.65 3n6sA1 VAL 320 HB -0.28 0.10 0.07 -0.04 2.12 1.97 3n6sA1 VAL 320 HG13 -0.22 0.03 -0.05 -0.04 0.97 0.69 3n6sA1 VAL 320 HG23 0.24 -0.02 -0.03 -0.04 0.95 1.11 3n6sA1 ILE 321 H -0.40 0.43 -0.42 -0.55 8.25 7.30 3n6sA1 ILE 321 HA -0.09 0.06 0.35 -0.75 4.18 3.75 3n6sA1 ILE 321 HB -0.48 0.08 0.02 -0.04 1.89 1.47 3n6sA1 ILE 321 HG12 -0.14 0.01 0.04 -0.04 1.49 1.35 3n6sA1 ILE 321 HG13 -0.03 0.00 0.03 -0.04 1.21 1.18 3n6sA1 ILE 321 HG23 0.10 -0.03 -0.04 -0.04 0.93 0.92 3n6sA1 ILE 321 HD13 0.16 -0.01 -0.08 -0.04 0.88 0.91 3n6sA1 PHE 322 H -0.39 0.36 -0.36 -0.55 8.34 7.40 3n6sA1 PHE 322 HA 0.08 0.04 0.40 -0.75 4.62 4.38 3n6sA1 PHE 322 HB2 -0.01 0.13 0.03 -0.04 3.15 3.26 3n6sA1 PHE 322 HB3 -0.02 -0.06 0.10 -0.04 3.06 3.04 3n6sA1 PHE 322 HD2 -0.05 0.01 -0.08 -0.04 7.28 7.12 3n6sA1 PHE 322 HE2 -0.05 -0.01 -0.10 -0.04 7.38 7.17 3n6sA1 PHE 322 HZ -0.04 -0.08 -0.24 -0.04 7.32 6.92 3n6sA1 LEU 323 H 0.08 0.30 -0.64 -0.55 8.37 7.57 3n6sA1 LEU 323 HA 0.14 0.02 0.63 -0.75 4.35 4.38 3n6sA1 LEU 323 HB2 0.13 0.32 0.09 -0.04 1.64 2.15 3n6sA1 LEU 323 HB3 0.19 -0.08 -0.09 -0.04 1.64 1.62 3n6sA1 LEU 323 HG 0.14 0.04 -0.05 -0.04 1.64 1.73 3n6sA1 LEU 323 HD13 0.27 0.02 -0.04 -0.04 0.93 1.14 3n6sA1 LEU 323 HD23 0.12 -0.02 0.00 -0.04 0.89 0.96 3n6sA1 ALA 324 H 0.11 0.09 0.18 -0.55 8.40 8.23 3n6sA1 ALA 324 HA 0.08 0.14 0.54 -0.75 4.34 4.35 3n6sA1 ALA 324 HB3 0.07 -0.02 0.17 -0.04 1.41 1.58 3n6sA1 GLU 325 H -0.02 0.19 0.19 -0.55 8.60 8.41 3n6sA1 GLU 325 HA 0.00 0.16 0.37 -0.75 4.29 4.07 3n6sA1 GLU 325 HB2 -0.03 -0.05 0.11 -0.04 2.09 2.08 3n6sA1 GLU 325 HB3 -0.02 0.03 0.02 -0.04 1.99 1.98 3n6sA1 GLU 325 HG2 -0.13 0.09 0.08 -0.04 2.34 2.33 3n6sA1 GLU 325 HG3 -0.15 0.00 0.11 -0.04 2.34 2.27 3n6sA1 LYS 326 H 0.04 0.03 -0.30 -0.55 8.42 7.64 3n6sA1 LYS 326 HA 0.05 0.14 0.59 -0.75 4.32 4.35 3n6sA1 LYS 326 HB2 0.02 0.01 0.05 -0.04 1.87 1.91 3n6sA1 LYS 326 HB3 0.03 -0.01 -0.00 -0.04 1.79 1.77 3n6sA1 LYS 326 HG2 0.02 -0.02 -0.03 -0.04 1.46 1.40 3n6sA1 LYS 326 HG3 0.02 0.03 0.01 -0.04 1.46 1.48 3n6sA1 LYS 326 HD2 0.02 0.01 -0.02 -0.04 1.69 1.66 3n6sA1 LYS 326 HD3 0.02 -0.01 -0.06 -0.04 1.68 1.60 3n6sA1 LYS 326 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.92 3n6sA1 LYS 326 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 3n6sA1 LYS 327 H 0.07 0.00 -0.13 -0.55 8.42 7.81 3n6sA1 LYS 327 HA 0.05 0.02 0.42 -0.75 4.32 4.05 3n6sA1 LYS 327 HB2 0.09 -0.09 0.22 -0.04 1.87 2.05 3n6sA1 LYS 327 HB3 0.11 0.12 -0.01 -0.04 1.79 1.96 3n6sA1 LYS 327 HG2 0.05 0.00 0.08 -0.04 1.46 1.56 3n6sA1 LYS 327 HG3 0.05 -0.04 0.08 -0.04 1.46 1.51 3n6sA1 LYS 327 HD2 0.08 0.10 0.06 -0.04 1.69 1.89 3n6sA1 LYS 327 HD3 0.05 0.01 0.06 -0.04 1.68 1.76 3n6sA1 LYS 327 HE2 0.06 0.02 0.09 -0.04 2.99 3.11 3n6sA1 LYS 327 HE3 0.08 -0.25 0.20 -0.04 2.99 2.98 3n6sA1 PHE 328 H 0.22 0.61 -0.27 -0.55 8.34 8.35 3n6sA1 PHE 328 HA 0.05 0.07 0.33 -0.75 4.62 4.31 3n6sA1 PHE 328 HB2 0.04 0.09 -0.02 -0.04 3.15 3.21 3n6sA1 PHE 328 HB3 0.01 0.03 0.07 -0.04 3.06 3.13 3n6sA1 PHE 328 HD2 0.05 0.02 -0.07 -0.04 7.28 7.23 3n6sA1 PHE 328 HE2 0.15 0.01 -0.05 -0.04 7.38 7.46 3n6sA1 PHE 328 HZ -0.04 0.00 -0.05 -0.04 7.32 7.19 3n6sA1 ASN 329 H 0.24 0.45 -0.05 -0.55 8.53 8.63 3n6sA1 ASN 329 HA -0.01 0.01 0.34 -0.75 4.76 4.34 3n6sA1 ASN 329 HB2 0.06 0.02 0.18 -0.04 2.88 3.10 3n6sA1 ASN 329 HB3 0.03 -0.03 0.02 -0.04 2.79 2.77 3n6sA1 ASN 329 HD21 0.05 -0.01 0.01 -0.04 7.03 7.04 3n6sA1 ASN 329 HD22 0.04 -0.03 0.01 -0.04 7.74 7.72 3n6sA1 ASP 330 H 0.01 0.62 -0.28 -0.55 8.40 8.20 3n6sA1 ASP 330 HA -0.02 -0.01 0.36 -0.75 4.63 4.20 3n6sA1 ASP 330 HB2 0.00 0.10 0.09 -0.04 2.71 2.86 3n6sA1 ASP 330 HB3 -0.01 -0.07 0.03 -0.04 2.70 2.60 3n6sA1 LYS 331 H -0.07 0.56 -0.14 -0.55 8.42 8.22 3n6sA1 LYS 331 HA -0.05 -0.03 0.47 -0.75 4.32 3.96 3n6sA1 LYS 331 HB2 -0.14 0.16 0.24 -0.04 1.87 2.08 3n6sA1 LYS 331 HB3 -0.07 -0.03 -0.01 -0.04 1.79 1.64 3n6sA1 LYS 331 HG2 -0.01 -0.18 0.07 -0.04 1.46 1.30 3n6sA1 LYS 331 HG3 0.00 0.29 0.11 -0.04 1.46 1.82 3n6sA1 LYS 331 HD2 0.06 -0.01 -0.04 -0.04 1.69 1.66 3n6sA1 LYS 331 HD3 0.02 0.02 -0.02 -0.04 1.68 1.66 3n6sA1 LYS 331 HE2 0.03 -0.18 0.07 -0.04 2.99 2.86 3n6sA1 LYS 331 HE3 0.05 -0.17 0.00 -0.04 2.99 2.83 3n6sA1 ILE 332 H -0.28 0.59 -0.03 -0.55 8.25 7.98 3n6sA1 ILE 332 HA -0.17 0.03 0.39 -0.75 4.18 3.68 3n6sA1 ILE 332 HB -0.32 0.09 0.12 -0.04 1.89 1.74 3n6sA1 ILE 332 HG12 -0.30 -0.02 -0.02 -0.04 1.49 1.12 3n6sA1 ILE 332 HG13 -0.83 0.06 -0.02 -0.04 1.21 0.38 3n6sA1 ILE 332 HG23 -0.13 -0.01 -0.19 -0.04 0.93 0.57 3n6sA1 ILE 332 HD13 -0.34 -0.01 -0.07 -0.04 0.88 0.42 3n6sA1 ASP 333 H -0.10 0.73 -0.01 -0.55 8.40 8.49 3n6sA1 ASP 333 HA -0.05 -0.00 0.40 -0.75 4.63 4.23 3n6sA1 ASP 333 HB2 -0.04 0.07 0.14 -0.04 2.71 2.85 3n6sA1 ASP 333 HB3 -0.03 -0.05 -0.00 -0.04 2.70 2.58 3n6sA1 CYS 334 H -0.05 0.50 -0.38 -0.55 8.50 8.01 3n6sA1 CYS 334 HA -0.03 -0.01 0.36 -0.75 4.58 4.15 3n6sA1 CYS 334 HB2 -0.02 -0.09 0.08 -0.04 2.97 2.90 3n6sA1 CYS 334 HB3 -0.03 0.25 0.19 -0.04 2.97 3.34 3n6sA1 LEU 335 H -0.06 0.44 -0.20 -0.55 8.37 8.01 3n6sA1 LEU 335 HA -0.04 0.05 0.55 -0.75 4.35 4.16 3n6sA1 LEU 335 HB2 -0.07 0.10 0.15 -0.04 1.64 1.78 3n6sA1 LEU 335 HB3 -0.05 -0.04 -0.04 -0.04 1.64 1.47 3n6sA1 LEU 335 HG -0.05 0.10 0.00 -0.04 1.64 1.65 3n6sA1 LEU 335 HD13 -0.06 -0.03 -0.16 -0.04 0.93 0.65 3n6sA1 LEU 335 HD23 -0.04 -0.01 -0.06 -0.04 0.89 0.73 3n6sA1 MET 336 H -0.05 0.71 -0.01 -0.55 8.47 8.57 3n6sA1 MET 336 HA -0.03 0.02 0.40 -0.75 4.52 4.15 3n6sA1 MET 336 HB2 -0.04 0.13 0.17 -0.04 2.15 2.37 3n6sA1 MET 336 HB3 -0.03 -0.06 -0.04 -0.04 2.03 1.85 3n6sA1 MET 336 HG2 -0.06 0.20 -0.03 -0.04 2.63 2.69 3n6sA1 MET 336 HG3 -0.04 -0.05 -0.05 -0.04 2.56 2.37 3n6sA1 MET 336 HE3 -0.04 -0.03 0.02 -0.04 2.10 2.01 3n6sA1 GLU 337 H -0.03 0.65 -0.16 -0.55 8.60 8.52 3n6sA1 GLU 337 HA -0.02 -0.02 0.38 -0.75 4.29 3.87 3n6sA1 GLU 337 HB2 -0.02 0.19 0.10 -0.04 2.09 2.33 3n6sA1 GLU 337 HB3 -0.01 -0.07 -0.01 -0.04 1.99 1.86 3n6sA1 GLU 337 HG2 -0.01 -0.08 0.04 -0.04 2.34 2.24 3n6sA1 GLU 337 HG3 -0.02 0.31 0.08 -0.04 2.34 2.67 3n6sA1 GLU 338 H -0.02 0.33 -0.57 -0.55 8.60 7.79 3n6sA1 GLU 338 HA -0.01 0.08 0.55 -0.75 4.29 4.16 3n6sA1 GLU 338 HB2 -0.02 0.04 0.10 -0.04 2.09 2.16 3n6sA1 GLU 338 HB3 -0.01 -0.09 0.12 -0.04 1.99 1.97 3n6sA1 GLU 338 HG2 -0.02 0.40 0.15 -0.04 2.34 2.83 3n6sA1 GLU 338 HG3 -0.02 -0.07 0.06 -0.04 2.34 2.27 3n6sA1 ASN 339 H -0.02 0.54 -0.67 -0.55 8.53 7.83 3n6sA1 ASN 339 HA -0.01 0.05 0.25 -0.75 4.76 4.30 3n6sA1 ASN 339 HB2 -0.01 0.06 -0.24 -0.04 2.88 2.65 3n6sA1 ASN 339 HB3 -0.01 -0.10 0.16 -0.04 2.79 2.80 3n6sA1 ASN 339 HD21 -0.01 -0.01 -0.00 -0.04 7.03 6.97 3n6sA1 ASN 339 HD22 -0.00 -0.05 -0.02 -0.04 7.74 7.62 3n6sA1 ILE 340 H -0.02 0.35 -0.24 -0.55 8.25 7.78 3n6sA1 ILE 340 HA -0.02 0.12 0.79 -0.75 4.18 4.32 3n6sA1 ILE 340 HB -0.03 -0.02 -0.11 -0.04 1.89 1.68 3n6sA1 ILE 340 HG12 -0.02 0.01 -0.17 -0.04 1.49 1.27 3n6sA1 ILE 340 HG13 -0.02 0.13 -0.26 -0.04 1.21 1.02 3n6sA1 ILE 340 HG23 -0.03 0.02 -0.16 -0.04 0.93 0.72 3n6sA1 ILE 340 HD13 -0.03 -0.04 -0.02 -0.04 0.88 0.74 3n6sA1 SER 341 H -0.01 0.22 0.09 -0.55 8.46 8.20 3n6sA1 SER 341 HA -0.02 0.04 0.30 -0.75 4.49 4.06 3n6sA1 SER 341 HB2 -0.01 0.13 0.15 -0.04 3.95 4.18 3n6sA1 SER 341 HB3 -0.01 0.05 0.16 -0.04 3.93 4.09 3n6sA1 ILE 342 H -0.02 0.19 0.17 -0.55 8.25 8.04 3n6sA1 ILE 342 HA -0.05 0.14 0.49 -0.75 4.18 4.00 3n6sA1 ILE 342 HB -0.04 0.08 0.14 -0.04 1.89 2.03 3n6sA1 ILE 342 HG12 -0.03 0.08 -0.09 -0.04 1.49 1.41 3n6sA1 ILE 342 HG13 -0.04 -0.05 -0.46 -0.04 1.21 0.62 3n6sA1 ILE 342 HG23 -0.02 0.02 0.09 -0.04 0.93 0.99 3n6sA1 ILE 342 HD13 -0.10 -0.01 0.02 -0.04 0.88 0.75 3n6sA1 SER 343 H -0.01 0.08 -0.25 -0.55 8.46 7.73 3n6sA1 SER 343 HA 0.00 0.06 0.34 -0.75 4.49 4.14 3n6sA1 SER 343 HB2 0.00 0.02 0.04 -0.04 3.95 3.97 3n6sA1 SER 343 HB3 -0.00 -0.01 0.00 -0.04 3.93 3.88 3n6sA1 GLN 344 H -0.01 0.10 -0.35 -0.55 8.47 7.67 3n6sA1 GLN 344 HA 0.00 0.04 0.32 -0.75 4.36 3.97 3n6sA1 GLN 344 HB2 -0.01 0.31 -0.02 -0.04 2.15 2.38 3n6sA1 GLN 344 HB3 -0.02 -0.02 -0.09 -0.04 2.02 1.85 3n6sA1 GLN 344 HG2 -0.01 0.02 0.02 -0.04 2.40 2.39 3n6sA1 GLN 344 HG3 -0.01 -0.14 0.07 -0.04 2.39 2.27 3n6sA1 GLN 344 HE21 -0.02 0.22 -0.06 -0.04 6.97 7.07 3n6sA1 GLN 344 HE22 -0.02 -0.04 -0.03 -0.04 7.69 7.56 3n6sA1 ILE 345 H -0.01 0.33 -0.46 -0.55 8.25 7.55 3n6sA1 ILE 345 HA 0.03 0.09 0.34 -0.75 4.18 3.88 3n6sA1 ILE 345 HB -0.05 0.14 0.13 -0.04 1.89 2.07 3n6sA1 ILE 345 HG12 -0.06 -0.03 -0.06 -0.04 1.49 1.30 3n6sA1 ILE 345 HG13 -0.01 -0.02 -0.09 -0.04 1.21 1.05 3n6sA1 ILE 345 HG23 -0.01 -0.01 -0.26 -0.04 0.93 0.61 3n6sA1 ILE 345 HD13 -0.03 -0.02 -0.19 -0.04 0.88 0.60 3n6sA1 ILE 346 H -0.00 0.47 -0.02 -0.55 8.25 8.16 3n6sA1 ILE 346 HA 0.35 0.04 0.21 -0.75 4.18 4.03 3n6sA1 ILE 346 HB 0.15 -0.01 0.06 -0.04 1.89 2.05 3n6sA1 ILE 346 HG12 0.01 0.10 0.15 -0.04 1.49 1.71 3n6sA1 ILE 346 HG13 0.06 0.05 -0.13 -0.04 1.21 1.16 3n6sA1 ILE 346 HG23 -0.35 0.01 -0.02 -0.04 0.93 0.53 3n6sA1 ILE 346 HD13 0.01 -0.04 -0.09 -0.04 0.88 0.72 3n6sA1 GLU 347 H 0.08 0.32 -0.71 -0.55 8.60 7.74 3n6sA1 GLU 347 HA 0.09 0.13 0.79 -0.75 4.29 4.56 3n6sA1 GLU 347 HB2 0.04 0.14 0.01 -0.04 2.09 2.24 3n6sA1 GLU 347 HB3 0.04 -0.07 0.09 -0.04 1.99 2.02 3n6sA1 GLU 347 HG2 0.05 -0.03 -0.00 -0.04 2.34 2.32 3n6sA1 GLU 347 HG3 0.07 -0.05 -0.19 -0.04 2.34 2.12 3n6sA1 ASN 348 H 0.09 0.52 -0.43 -0.55 8.53 8.17 3n6sA1 ASN 348 HA 0.02 0.08 0.59 -0.75 4.76 4.69 3n6sA1 ASN 348 HB2 0.01 0.13 0.15 -0.04 2.88 3.14 3n6sA1 ASN 348 HB3 -0.01 -0.16 0.08 -0.04 2.79 2.65 3n6sA1 ASN 348 HD21 -0.01 -0.07 -0.05 -0.04 7.03 6.86 3n6sA1 ASN 348 HD22 -0.02 0.04 -0.04 -0.04 7.74 7.68 3n6sA1 PRO 349 HA 0.30 0.09 0.28 -0.51 4.44 4.60 3n6sA1 PRO 349 HB2 -0.18 0.00 -0.06 -0.04 2.28 2.00 3n6sA1 PRO 349 HB3 -0.14 0.06 0.04 -0.04 2.02 1.94 3n6sA1 PRO 349 HG2 0.01 0.09 -0.04 -0.04 2.03 2.04 3n6sA1 PRO 349 HG3 0.22 0.18 -0.01 -0.04 2.03 2.39 3n6sA1 PRO 349 HD2 -0.03 0.05 -0.03 -0.04 3.68 3.63 3n6sA1 PRO 349 HD3 0.08 0.10 -0.59 -0.04 3.65 3.20 3n6sA1 ARG 350 H -0.21 0.17 -0.30 -0.55 8.46 7.56 3n6sA1 ARG 350 HA -0.64 0.10 0.35 -0.75 4.34 3.39 3n6sA1 ARG 350 HB2 -0.20 0.02 0.04 -0.04 1.90 1.73 3n6sA1 ARG 350 HB3 -0.13 0.02 0.06 -0.04 1.80 1.71 3n6sA1 ARG 350 HG2 -0.46 -0.02 0.04 -0.04 1.67 1.19 3n6sA1 ARG 350 HG3 -0.80 0.05 0.00 -0.04 1.67 0.88 3n6sA1 ARG 350 HD2 -0.12 0.03 0.02 -0.04 3.22 3.11 3n6sA1 ARG 350 HD3 -0.07 -0.01 0.02 -0.04 3.22 3.13 3n6sA1 VAL 351 H -0.03 0.51 -0.49 -0.55 8.24 7.68 3n6sA1 VAL 351 HA -0.02 0.01 0.56 -0.75 4.13 3.93 3n6sA1 VAL 351 HB -0.00 0.10 0.00 -0.04 2.12 2.18 3n6sA1 VAL 351 HG13 -0.05 -0.04 0.01 -0.04 0.97 0.84 3n6sA1 VAL 351 HG23 -0.05 0.00 -0.02 -0.04 0.95 0.85 3n6sA1 LEU 352 H 0.07 0.47 -0.30 -0.55 8.37 8.06 3n6sA1 LEU 352 HA 0.06 0.10 0.40 -0.75 4.35 4.16 3n6sA1 LEU 352 HB2 0.31 0.11 0.02 -0.04 1.64 2.04 3n6sA1 LEU 352 HB3 0.18 -0.07 0.08 -0.04 1.64 1.80 3n6sA1 LEU 352 HG 0.17 0.07 0.00 -0.04 1.64 1.84 3n6sA1 LEU 352 HD13 0.39 -0.01 -0.02 -0.04 0.93 1.24 3n6sA1 LEU 352 HD23 -0.01 -0.02 -0.14 -0.04 0.89 0.68 3n6sA1 ASP 353 H 0.06 0.31 -0.73 -0.55 8.40 7.49 3n6sA1 ASP 353 HA 0.14 0.03 0.49 -0.75 4.63 4.54 3n6sA1 ASP 353 HB2 0.05 0.11 0.14 -0.04 2.71 2.97 3n6sA1 ASP 353 HB3 0.07 -0.09 -0.06 -0.04 2.70 2.59 3n6sA1 SER 354 H 0.03 0.23 -0.17 -0.55 8.46 8.00 3n6sA1 SER 354 HA 0.02 -0.06 0.20 -0.75 4.49 3.89 3n6sA1 SER 354 HB2 -0.02 0.06 -0.04 -0.04 3.95 3.91 3n6sA1 SER 354 HB3 -0.03 -0.11 -0.01 -0.04 3.93 3.74 3n6sA1 SER 355 H 0.02 0.07 0.17 -0.55 8.46 8.17 3n6sA1 SER 355 HA 0.02 0.17 0.57 -0.75 4.49 4.50 3n6sA1 SER 355 HB2 0.02 0.00 0.14 -0.04 3.95 4.07 3n6sA1 SER 355 HB3 0.02 0.14 0.19 -0.04 3.93 4.24 3n6sA1 ILE 356 H 0.01 0.00 0.18 -0.55 8.25 7.90 3n6sA1 ILE 356 HA -0.01 0.15 0.31 -0.75 4.18 3.87 3n6sA1 ILE 356 HB 0.00 -0.06 0.02 -0.04 1.89 1.81 3n6sA1 ILE 356 HG12 0.00 0.03 -0.02 -0.04 1.49 1.45 3n6sA1 ILE 356 HG13 -0.00 0.10 0.07 -0.04 1.21 1.34 3n6sA1 ILE 356 HG23 -0.01 0.02 -0.06 -0.04 0.93 0.84 3n6sA1 ILE 356 HD13 0.02 0.01 0.13 -0.04 0.88 1.01 3n6sA1 SER 357 H 0.00 -0.01 -0.57 -0.55 8.46 7.34 3n6sA1 SER 357 HA -0.00 0.10 0.36 -0.75 4.49 4.19 3n6sA1 SER 357 HB2 0.00 -0.04 0.06 -0.04 3.95 3.93 3n6sA1 SER 357 HB3 0.00 0.06 0.02 -0.04 3.93 3.97 3n6sA1 THR 358 H -0.01 0.10 -0.00 -0.55 8.28 7.83 3n6sA1 THR 358 HA -0.03 0.03 0.50 -0.75 4.39 4.14 3n6sA1 THR 358 HB -0.07 0.09 -0.02 -0.04 4.32 4.28 3n6sA1 THR 358 HG23 -0.01 -0.01 0.06 -0.04 1.22 1.22 3n6sA1 LEU 359 H -0.03 0.70 -0.20 -0.55 8.37 8.29 3n6sA1 LEU 359 HA -0.08 0.02 0.26 -0.75 4.35 3.81 3n6sA1 LEU 359 HB2 -0.03 0.10 -0.35 -0.04 1.64 1.32 3n6sA1 LEU 359 HB3 -0.03 0.04 -0.10 -0.04 1.64 1.51 3n6sA1 LEU 359 HG -0.04 -0.02 -0.10 -0.04 1.64 1.43 3n6sA1 LEU 359 HD13 -0.05 -0.02 -0.05 -0.04 0.93 0.77 3n6sA1 LEU 359 HD23 -0.02 0.05 -0.12 -0.04 0.89 0.75 3n6sA1 LYS 360 H -0.03 0.53 -0.40 -0.55 8.42 7.97 3n6sA1 LYS 360 HA -0.02 0.07 0.48 -0.75 4.32 4.09 3n6sA1 LYS 360 HB2 -0.01 0.03 0.11 -0.04 1.87 1.96 3n6sA1 LYS 360 HB3 -0.01 0.05 0.20 -0.04 1.79 1.99 3n6sA1 LYS 360 HG2 -0.01 -0.04 -0.17 -0.04 1.46 1.21 3n6sA1 LYS 360 HG3 -0.01 -0.02 0.03 -0.04 1.46 1.41 3n6sA1 LYS 360 HD2 -0.01 0.01 -0.00 -0.04 1.69 1.65 3n6sA1 LYS 360 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.58 3n6sA1 LYS 360 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.90 3n6sA1 LYS 360 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 3n6sA1 SER 361 H -0.02 0.52 0.05 -0.55 8.46 8.47 3n6sA1 SER 361 HA 0.01 -0.00 0.38 -0.75 4.49 4.12 3n6sA1 SER 361 HB2 0.02 -0.04 0.06 -0.04 3.95 3.94 3n6sA1 SER 361 HB3 0.00 0.05 0.16 -0.04 3.93 4.10 3n6sA1 ARG 362 H -0.06 0.82 -0.04 -0.55 8.46 8.63 3n6sA1 ARG 362 HA -0.03 -0.05 0.34 -0.75 4.34 3.85 3n6sA1 ARG 362 HB2 -0.18 0.35 0.06 -0.04 1.90 2.08 3n6sA1 ARG 362 HB3 -0.15 0.04 -0.03 -0.04 1.80 1.61 3n6sA1 ARG 362 HG2 -0.51 -0.00 -0.03 -0.04 1.67 1.08 3n6sA1 ARG 362 HG3 -0.90 -0.07 -0.04 -0.04 1.67 0.63 3n6sA1 ARG 362 HD2 -0.85 -0.09 -0.01 -0.04 3.22 2.24 3n6sA1 ARG 362 HD3 -0.36 -0.00 -0.05 -0.04 3.22 2.77 3n6sA1 ILE 363 H -0.04 0.43 -0.35 -0.55 8.25 7.74 3n6sA1 ILE 363 HA -0.00 -0.03 0.38 -0.75 4.18 3.77 3n6sA1 ILE 363 HB -0.01 0.25 0.25 -0.04 1.89 2.34 3n6sA1 ILE 363 HG12 -0.03 -0.10 0.04 -0.04 1.49 1.36 3n6sA1 ILE 363 HG13 -0.04 0.23 0.15 -0.04 1.21 1.51 3n6sA1 ILE 363 HG23 -0.01 -0.02 -0.12 -0.04 0.93 0.74 3n6sA1 ILE 363 HD13 -0.03 -0.03 0.01 -0.04 0.88 0.79 3n6sA1 LYS 364 H 0.00 0.52 0.07 -0.55 8.42 8.46 3n6sA1 LYS 364 HA 0.01 -0.03 0.40 -0.75 4.32 3.95 3n6sA1 LYS 364 HB2 0.01 0.10 0.18 -0.04 1.87 2.12 3n6sA1 LYS 364 HB3 0.02 -0.02 -0.03 -0.04 1.79 1.72 3n6sA1 LYS 364 HG2 0.01 -0.02 0.02 -0.04 1.46 1.43 3n6sA1 LYS 364 HG3 0.01 -0.03 0.04 -0.04 1.46 1.44 3n6sA1 LYS 364 HD2 0.01 -0.05 0.04 -0.04 1.69 1.64 3n6sA1 LYS 364 HD3 0.00 0.07 0.05 -0.04 1.68 1.75 3n6sA1 LYS 364 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 3n6sA1 LYS 364 HE3 0.00 -0.02 0.01 -0.04 2.99 2.95 3n6sA1 GLU 365 H 0.05 0.80 -0.24 -0.55 8.60 8.66 3n6sA1 GLU 365 HA 0.05 -0.04 0.43 -0.75 4.29 3.98 3n6sA1 GLU 365 HB2 0.16 0.17 0.13 -0.04 2.09 2.51 3n6sA1 GLU 365 HB3 0.10 -0.08 -0.01 -0.04 1.99 1.97 3n6sA1 GLU 365 HG2 0.06 -0.08 -0.01 -0.04 2.34 2.27 3n6sA1 GLU 365 HG3 0.06 0.35 -0.02 -0.04 2.34 2.69 3n6sA1 LEU 366 H 0.08 0.68 0.01 -0.55 8.37 8.59 3n6sA1 LEU 366 HA 0.06 -0.02 0.37 -0.75 4.35 4.01 3n6sA1 LEU 366 HB2 0.05 0.17 0.25 -0.04 1.64 2.06 3n6sA1 LEU 366 HB3 0.04 -0.12 -0.11 -0.04 1.64 1.41 3n6sA1 LEU 366 HG 0.20 0.02 -0.01 -0.04 1.64 1.81 3n6sA1 LEU 366 HD13 0.05 -0.03 -0.18 -0.04 0.93 0.74 3n6sA1 LEU 366 HD23 0.05 -0.02 -0.07 -0.04 0.89 0.80 3n6sA1 VAL 367 H 0.03 0.77 -0.03 -0.55 8.24 8.46 3n6sA1 VAL 367 HA 0.02 -0.03 0.34 -0.75 4.13 3.71 3n6sA1 VAL 367 HB 0.01 0.06 0.12 -0.04 2.12 2.27 3n6sA1 VAL 367 HG13 0.01 -0.00 -0.14 -0.04 0.97 0.80 3n6sA1 VAL 367 HG23 0.01 -0.00 -0.03 -0.04 0.95 0.88 3n6sA1 ASN 368 H 0.02 0.68 -0.04 -0.55 8.53 8.65 3n6sA1 ASN 368 HA 0.02 -0.02 0.45 -0.75 4.76 4.45 3n6sA1 ASN 368 HB2 0.03 0.12 0.16 -0.04 2.88 3.15 3n6sA1 ASN 368 HB3 0.02 -0.08 0.06 -0.04 2.79 2.75 3n6sA1 ASN 368 HD21 0.02 -0.10 -0.03 -0.04 7.03 6.88 3n6sA1 ASN 368 HD22 0.02 -0.04 -0.07 -0.04 7.74 7.61 3n6sA1 ALA 369 H 0.03 0.51 -0.37 -0.55 8.40 8.02 3n6sA1 ALA 369 HA 0.03 0.00 0.48 -0.75 4.34 4.10 3n6sA1 ALA 369 HB3 0.03 -0.02 0.14 -0.04 1.41 1.51 3n6sA1 GLY 370 H 0.02 0.26 -1.08 -0.55 8.43 7.08 3n6sA1 GLY 370 HA2 0.01 -0.00 0.34 -0.51 4.01 3.85 3n6sA1 GLY 370 HA3 0.01 -0.02 0.33 -0.51 4.01 3.82 3n6sA1 CYS 371 H 0.02 0.28 0.06 -0.55 8.50 8.32 3n6sA1 CYS 371 HA 0.05 0.22 0.93 -0.75 4.58 5.03 3n6sA1 CYS 371 HB2 0.03 0.25 -0.25 -0.04 2.97 2.96 3n6sA1 CYS 371 HB3 0.03 -0.23 -0.11 -0.04 2.97 2.63 3n6sA1 ASN 372 H 0.04 0.16 0.02 -0.55 8.53 8.21 3n6sA1 ASN 372 HA 0.02 0.21 0.90 -0.75 4.76 5.13 3n6sA1 ASN 372 HB2 0.02 -0.13 0.14 -0.04 2.88 2.87 3n6sA1 ASN 372 HB3 0.02 0.12 -0.02 -0.04 2.79 2.87 3n6sA1 ASN 372 HD21 0.08 0.07 0.00 -0.04 7.03 7.14 3n6sA1 ASN 372 HD22 0.04 0.03 -0.04 -0.04 7.74 7.72 3n6sA1 LEU 373 H 0.00 0.31 0.09 -0.55 8.37 8.23 3n6sA1 LEU 373 HA -0.01 0.00 0.11 -0.75 4.35 3.70 3n6sA1 LEU 373 HB2 -0.01 0.16 0.04 -0.04 1.64 1.79 3n6sA1 LEU 373 HB3 -0.02 0.03 0.04 -0.04 1.64 1.65 3n6sA1 LEU 373 HG 0.00 -0.00 -0.06 -0.04 1.64 1.54 3n6sA1 LEU 373 HD13 -0.01 0.03 -0.01 -0.04 0.93 0.90 3n6sA1 LEU 373 HD23 -0.01 -0.02 -0.13 -0.04 0.89 0.69 3n6sA1 SER 374 H 0.00 0.04 -0.30 -0.55 8.46 7.65 3n6sA1 SER 374 HA -0.01 0.12 0.84 -0.75 4.49 4.69 3n6sA1 SER 374 HB2 0.00 -0.04 0.06 -0.04 3.95 3.93 3n6sA1 SER 374 HB3 -0.00 -0.02 0.10 -0.04 3.93 3.96 3n6sA1 THR 375 H 0.00 0.31 -0.08 -0.55 8.28 7.97 3n6sA1 THR 375 HA 0.00 0.12 0.70 -0.75 4.39 4.46 3n6sA1 THR 375 HB 0.02 0.11 0.22 -0.04 4.32 4.64 3n6sA1 THR 375 HG23 0.03 -0.02 -0.13 -0.04 1.22 1.05 3n6sA1 LEU 376 H -0.00 0.26 0.05 -0.55 8.37 8.13 3n6sA1 LEU 376 HA -0.02 0.09 0.16 -0.75 4.35 3.82 3n6sA1 LEU 376 HB2 -0.04 -0.08 0.04 -0.04 1.64 1.51 3n6sA1 LEU 376 HB3 -0.00 0.00 0.02 -0.04 1.64 1.61 3n6sA1 LEU 376 HG -0.02 0.01 -0.17 -0.04 1.64 1.42 3n6sA1 LEU 376 HD13 -0.06 0.00 -0.48 -0.04 0.93 0.35 3n6sA1 LEU 376 HD23 -0.00 -0.02 -0.18 -0.04 0.89 0.64 3n6sA1 ASN 377 H -0.07 0.13 0.08 -0.55 8.53 8.13 3n6sA1 ASN 377 HA -0.06 0.20 0.73 -0.75 4.76 4.88 3n6sA1 ASN 377 HB2 -0.05 0.08 0.10 -0.04 2.88 2.97 3n6sA1 ASN 377 HB3 -0.12 -0.04 0.22 -0.04 2.79 2.81 3n6sA1 ASN 377 HD21 0.03 0.04 -0.00 -0.04 7.03 7.05 3n6sA1 ASN 377 HD22 0.00 0.01 0.02 -0.04 7.74 7.74 3n6sA1 ILE 378 H -0.08 0.35 0.08 -0.55 8.25 8.06 3n6sA1 ILE 378 HA -0.15 0.06 0.12 -0.75 4.18 3.46 3n6sA1 ILE 378 HB -0.08 -0.02 0.10 -0.04 1.89 1.85 3n6sA1 ILE 378 HG12 -0.05 0.04 0.00 -0.04 1.49 1.44 3n6sA1 ILE 378 HG13 -0.06 -0.01 -0.24 -0.04 1.21 0.86 3n6sA1 ILE 378 HG23 -0.05 0.05 -0.07 -0.04 0.93 0.82 3n6sA1 ILE 378 HD13 -0.03 0.04 -0.22 -0.04 0.88 0.63 3n6sA1 THR 379 H -0.18 0.12 -0.63 -0.55 8.28 7.04 3n6sA1 THR 379 HA -0.13 0.10 0.49 -0.75 4.39 4.09 3n6sA1 THR 379 HB 0.09 0.02 -0.02 -0.04 4.32 4.37 3n6sA1 THR 379 HG23 -0.00 0.01 -0.01 -0.04 1.22 1.17 3n6sA1 LEU 380 H -0.60 0.42 -0.12 -0.55 8.37 7.52 3n6sA1 LEU 380 HA -2.11 0.00 0.27 -0.75 4.35 1.76 3n6sA1 LEU 380 HB2 -0.65 0.02 0.08 -0.04 1.64 1.04 3n6sA1 LEU 380 HB3 -0.35 0.03 0.02 -0.04 1.64 1.30 3n6sA1 LEU 380 HG 0.05 0.02 -0.42 -0.04 1.64 1.24 3n6sA1 LEU 380 HD13 0.03 -0.01 0.01 -0.04 0.93 0.92 3n6sA1 LEU 380 HD23 -0.01 0.00 -0.12 -0.04 0.89 0.72 3n6sA1 LEU 381 H -0.28 0.30 -0.59 -0.55 8.37 7.25 3n6sA1 LEU 381 HA -0.26 0.01 0.27 -0.75 4.35 3.62 3n6sA1 LEU 381 HB2 -0.12 0.11 0.07 -0.04 1.64 1.66 3n6sA1 LEU 381 HB3 -0.13 -0.03 0.00 -0.04 1.64 1.44 3n6sA1 LEU 381 HG -0.14 -0.08 0.00 -0.04 1.64 1.38 3n6sA1 LEU 381 HD13 -0.07 0.02 0.00 -0.04 0.93 0.84 3n6sA1 LEU 381 HD23 -0.11 -0.00 -0.11 -0.04 0.89 0.62 3n6sA1 SER 382 H -0.12 0.30 -0.22 -0.55 8.46 7.87 3n6sA1 SER 382 HA 0.03 0.07 0.69 -0.75 4.49 4.53 3n6sA1 SER 382 HB2 0.06 -0.01 0.22 -0.04 3.95 4.18 3n6sA1 SER 382 HB3 0.00 -0.08 0.22 -0.04 3.93 4.03 3n6sA1 TRP 383 H 0.17 0.33 -0.68 -0.55 7.97 7.25 3n6sA1 TRP 383 HA 0.02 0.14 0.78 -0.75 4.62 4.79 3n6sA1 TRP 383 HB2 0.09 0.38 0.04 -0.04 3.23 3.70 3n6sA1 TRP 383 HB3 0.08 -0.20 0.01 -0.04 3.23 3.07 3n6sA1 TRP 383 HD1 0.00 0.15 -0.48 -0.04 7.22 6.85 3n6sA1 TRP 383 HE1 0.00 -0.03 -0.19 -0.04 10.20 9.94 3n6sA1 TRP 383 HE3 0.08 0.03 -0.33 -0.04 7.59 7.33 3n6sA1 TRP 383 HZ2 0.01 -0.00 -0.09 -0.04 7.44 7.31 3n6sA1 TRP 383 HZ3 0.02 0.01 -0.01 -0.04 7.13 7.11 3n6sA1 TRP 383 HH2 0.00 0.01 -0.03 -0.04 7.19 7.13 3n6sA1 SER 384 H 0.09 0.08 0.13 -0.55 8.46 8.21 3n6sA1 SER 384 HA 0.09 0.15 0.50 -0.75 4.49 4.48 3n6sA1 SER 384 HB2 -0.01 0.15 0.16 -0.04 3.95 4.21 3n6sA1 SER 384 HB3 0.02 -0.26 0.15 -0.04 3.93 3.79 3n6sA1 LYS 385 H 0.09 0.18 0.17 -0.55 8.42 8.31 3n6sA1 LYS 385 HA 0.20 0.14 0.43 -0.75 4.32 4.34 3n6sA1 LYS 385 HB2 0.08 0.06 0.15 -0.04 1.87 2.12 3n6sA1 LYS 385 HB3 0.07 -0.05 0.11 -0.04 1.79 1.88 3n6sA1 LYS 385 HG2 0.08 0.01 -0.15 -0.04 1.46 1.36 3n6sA1 LYS 385 HG3 0.14 0.02 0.07 -0.04 1.46 1.65 3n6sA1 LYS 385 HD2 0.06 0.01 0.03 -0.04 1.69 1.75 3n6sA1 LYS 385 HD3 0.05 -0.00 0.00 -0.04 1.68 1.69 3n6sA1 LYS 385 HE2 0.08 0.01 0.01 -0.04 2.99 3.05 3n6sA1 LYS 385 HE3 0.05 0.01 0.00 -0.04 2.99 3.01 3n6sA1 LYS 386 H 0.07 0.04 -0.19 -0.55 8.42 7.78 3n6sA1 LYS 386 HA 0.05 0.12 0.44 -0.75 4.32 4.18 3n6sA1 LYS 386 HB2 0.02 -0.12 0.12 -0.04 1.87 1.85 3n6sA1 LYS 386 HB3 0.01 0.08 -0.02 -0.04 1.79 1.82 3n6sA1 LYS 386 HG2 0.02 0.05 0.02 -0.04 1.46 1.51 3n6sA1 LYS 386 HG3 0.02 -0.02 0.04 -0.04 1.46 1.46 3n6sA1 LYS 386 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.66 3n6sA1 LYS 386 HD3 -0.01 0.03 -0.00 -0.04 1.68 1.65 3n6sA1 LYS 386 HE2 -0.00 0.03 0.00 -0.04 2.99 2.97 3n6sA1 LYS 386 HE3 0.00 0.02 -0.00 -0.04 2.99 2.97 3n6sA1 ARG 387 H 0.04 0.02 -0.08 -0.55 8.46 7.88 3n6sA1 ARG 387 HA 0.03 0.05 0.26 -0.75 4.34 3.91 3n6sA1 ARG 387 HB2 -0.01 -0.04 0.11 -0.04 1.90 1.91 3n6sA1 ARG 387 HB3 -0.33 0.07 0.05 -0.04 1.80 1.55 3n6sA1 ARG 387 HG2 -0.14 0.04 0.05 -0.04 1.67 1.58 3n6sA1 ARG 387 HG3 -0.08 -0.11 0.11 -0.04 1.67 1.55 3n6sA1 ARG 387 HD2 -0.29 -0.04 0.07 -0.04 3.22 2.92 3n6sA1 ARG 387 HD3 -0.61 0.06 0.03 -0.04 3.22 2.66 3n6sA1 TYR 388 H 0.35 0.81 -0.31 -0.55 8.29 8.59 3n6sA1 TYR 388 HA 0.32 0.04 0.45 -0.75 4.56 4.62 3n6sA1 TYR 388 HB2 0.20 0.10 -0.02 -0.04 3.06 3.29 3n6sA1 TYR 388 HB3 0.13 0.04 0.04 -0.04 2.98 3.15 3n6sA1 TYR 388 HD2 0.02 -0.00 -0.05 -0.04 7.15 7.08 3n6sA1 TYR 388 HE2 -0.00 -0.01 -0.09 -0.04 6.85 6.70 3n6sA1 GLU 389 H 0.09 0.54 -0.02 -0.55 8.60 8.67 3n6sA1 GLU 389 HA -0.42 -0.02 0.38 -0.75 4.29 3.48 3n6sA1 GLU 389 HB2 0.01 0.16 0.22 -0.04 2.09 2.43 3n6sA1 GLU 389 HB3 -0.05 -0.07 0.05 -0.04 1.99 1.88 3n6sA1 GLU 389 HG2 -0.02 -0.06 0.07 -0.04 2.34 2.30 3n6sA1 GLU 389 HG3 0.13 0.15 0.17 -0.04 2.34 2.75 3n6sA1 ALA 390 H 0.02 0.46 -0.48 -0.55 8.40 7.86 3n6sA1 ALA 390 HA -0.01 -0.00 0.40 -0.75 4.34 3.98 3n6sA1 ALA 390 HB3 0.04 0.04 0.04 -0.04 1.41 1.49 3n6sA1 LYS 391 H 0.12 0.55 0.07 -0.55 8.42 8.61 3n6sA1 LYS 391 HA 0.06 0.01 0.45 -0.75 4.32 4.08 3n6sA1 LYS 391 HB2 0.33 -0.02 0.13 -0.04 1.87 2.27 3n6sA1 LYS 391 HB3 0.13 0.10 0.15 -0.04 1.79 2.13 3n6sA1 LYS 391 HG2 -0.01 0.01 -0.18 -0.04 1.46 1.24 3n6sA1 LYS 391 HG3 0.04 -0.02 0.04 -0.04 1.46 1.48 3n6sA1 LYS 391 HD2 0.16 -0.01 0.01 -0.04 1.69 1.81 3n6sA1 LYS 391 HD3 -0.21 -0.01 -0.00 -0.04 1.68 1.42 3n6sA1 LYS 391 HE2 -0.08 -0.01 -0.01 -0.04 2.99 2.84 3n6sA1 LYS 391 HE3 -0.03 0.01 -0.00 -0.04 2.99 2.93 3n6sA1 LEU 392 H -0.17 0.65 -0.19 -0.55 8.37 8.11 3n6sA1 LEU 392 HA -0.09 0.01 0.34 -0.75 4.35 3.85 3n6sA1 LEU 392 HB2 -0.64 0.01 0.01 -0.04 1.64 0.98 3n6sA1 LEU 392 HB3 -0.35 0.08 0.15 -0.04 1.64 1.48 3n6sA1 LEU 392 HG -0.11 0.00 -0.24 -0.04 1.64 1.25 3n6sA1 LEU 392 HD13 -0.03 -0.01 -0.04 -0.04 0.93 0.80 3n6sA1 LEU 392 HD23 -0.16 -0.01 -0.07 -0.04 0.89 0.61 3n6sA1 LYS 393 H -0.08 0.56 -0.04 -0.55 8.42 8.30 3n6sA1 LYS 393 HA -0.03 0.01 0.45 -0.75 4.32 4.00 3n6sA1 LYS 393 HB2 -0.03 0.09 0.16 -0.04 1.87 2.06 3n6sA1 LYS 393 HB3 -0.02 -0.03 0.03 -0.04 1.79 1.72 3n6sA1 LYS 393 HG2 -0.06 0.20 0.14 -0.04 1.46 1.71 3n6sA1 LYS 393 HG3 -0.03 -0.04 0.04 -0.04 1.46 1.39 3n6sA1 LYS 393 HD2 -0.04 -0.04 -0.03 -0.04 1.69 1.54 3n6sA1 LYS 393 HD3 -0.03 -0.02 0.01 -0.04 1.68 1.60 3n6sA1 LYS 393 HE2 -0.03 -0.01 0.01 -0.04 2.99 2.92 3n6sA1 LYS 393 HE3 -0.03 -0.02 0.05 -0.04 2.99 2.95 3n6sA1 LYS 394 H -0.01 0.44 -0.12 -0.55 8.42 8.18 3n6sA1 LYS 394 HA 0.02 -0.02 0.40 -0.75 4.32 3.97 3n6sA1 LYS 394 HB2 0.01 0.07 0.16 -0.04 1.87 2.07 3n6sA1 LYS 394 HB3 0.01 0.17 0.13 -0.04 1.79 2.05 3n6sA1 LYS 394 HG2 -0.01 -0.00 -0.01 -0.04 1.46 1.39 3n6sA1 LYS 394 HG3 0.01 -0.04 0.07 -0.04 1.46 1.46 3n6sA1 LYS 394 HD2 -0.00 -0.00 -0.01 -0.04 1.69 1.64 3n6sA1 LYS 394 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.59 3n6sA1 LYS 394 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.91 3n6sA1 LYS 394 HE3 0.02 0.12 -0.05 -0.04 2.99 3.03 3n6sA1 LEU 395 H 0.02 0.42 -0.56 -0.55 8.37 7.70 3n6sA1 LEU 395 HA 0.22 0.02 0.67 -0.75 4.35 4.51 3n6sA1 LEU 395 HB2 0.03 0.16 0.22 -0.04 1.64 2.01 3n6sA1 LEU 395 HB3 0.10 0.03 -0.02 -0.04 1.64 1.70 3n6sA1 LEU 395 HG 0.06 -0.04 0.01 -0.04 1.64 1.63 3n6sA1 LEU 395 HD13 -0.05 0.05 -0.10 -0.04 0.93 0.79 3n6sA1 LEU 395 HD23 -0.01 -0.03 -0.08 -0.04 0.89 0.73 3n6sA1 SER 396 H 0.04 0.73 0.28 -0.55 8.46 8.96 3n6sA1 SER 396 HA 0.05 0.26 0.50 -0.75 4.49 4.55 3n6sA1 SER 396 HB2 0.02 -0.03 0.06 -0.04 3.95 3.97 3n6sA1 SER 396 HB3 0.02 -0.00 0.16 -0.04 3.93 4.06 3n6sA1 ARG 397 H 0.03 0.79 -0.08 -0.55 8.46 8.65 3n6sA1 ARG 397 HA -0.02 0.02 0.48 -0.75 4.34 4.06 3n6sA1 ARG 397 HB2 -0.04 -0.10 0.04 -0.04 1.90 1.75 3n6sA1 ARG 397 HB3 0.02 0.30 0.08 -0.04 1.80 2.16 3n6sA1 ARG 397 HG2 0.06 0.10 -0.60 -0.04 1.67 1.19 3n6sA1 ARG 397 HG3 0.00 -0.05 -0.10 -0.04 1.67 1.48 3n6sA1 ARG 397 HD2 0.01 -0.08 -0.05 -0.04 3.22 3.05 3n6sA1 ARG 397 HD3 0.02 -0.02 -0.03 -0.04 3.22 3.15 3n6sA1 PHE 398 H 0.18 0.28 -0.32 -0.55 8.34 7.93 3n6sA1 PHE 398 HA -0.06 -0.00 0.50 -0.75 4.62 4.30 3n6sA1 PHE 398 HB2 -0.04 -0.09 0.19 -0.04 3.15 3.16 3n6sA1 PHE 398 HB3 -0.04 0.18 0.45 -0.04 3.06 3.61 3n6sA1 PHE 398 HD2 -0.07 0.02 0.08 -0.04 7.28 7.27 3n6sA1 PHE 398 HE2 -0.05 -0.05 -0.01 -0.04 7.38 7.23 3n6sA1 PHE 398 HZ -0.03 -0.05 -0.02 -0.04 7.32 7.18 3n6sA1 ALA 399 H -0.08 0.98 0.10 -0.55 8.40 8.85 3n6sA1 ALA 399 HA -0.92 -0.02 0.62 -0.75 4.34 3.27 3n6sA1 ALA 399 HB3 -0.11 -0.00 0.17 -0.04 1.41 1.43 3n6sA1 HIS 400 H 0.01 0.27 -0.56 -0.55 8.41 7.59 3n6sA1 HIS 400 HA 0.00 -0.03 0.60 -0.75 4.63 4.45 3n6sA1 HIS 400 HB2 -0.01 0.05 0.16 -0.04 3.26 3.41 3n6sA1 HIS 400 HB3 -0.02 0.22 0.22 -0.04 3.20 3.58 3n6sA1 HIS 400 HD2 0.00 -0.04 0.04 -0.04 6.97 6.93 3n6sA1 HIS 400 HE1 0.01 -0.08 0.01 -0.04 7.75 7.64 3n6sA1 HIS 401 H -0.26 0.27 -0.75 -0.55 8.41 7.12 3n6sA1 HIS 401 HA -0.06 0.09 0.19 -0.75 4.63 4.10 3n6sA1 HIS 401 HB2 -0.13 0.13 -0.21 -0.04 3.26 3.00 3n6sA1 HIS 401 HB3 -0.07 -0.11 0.06 -0.04 3.20 3.04 3n6sA1 HIS 401 HD2 -0.08 -0.08 0.03 -0.04 6.97 6.80 3n6sA1 HIS 401 HE1 -0.20 -0.04 0.05 -0.04 7.75 7.52