============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TYR 10 0.840 -58.683 -30.598 -6.175 -99.200 -91.000 TYR 13 0.840 -57.426 -34.901 -5.560 -99.200 -91.000 PHE 15 1.000 -65.404 -33.945 1.751 -99.200 -91.000 PHE 25 1.000 -55.708 -40.033 -0.631 -99.200 -91.000 TRP 43 1.040 -56.368 -32.108 9.838 -99.200 -91.000 TRP6 43 1.020 -55.449 -32.478 7.700 -99.200 -91.000 TRP 48 1.040 -54.857 -23.411 -5.722 -99.200 -91.000 TRP6 48 1.020 -53.815 -25.453 -5.105 -99.200 -91.000 TYR 60 0.840 -51.098 -22.857 5.780 -99.200 -91.000 PHE 79 1.000 -44.187 -29.450 -4.299 -99.200 -91.000 TYR 83 0.840 -50.264 -36.638 -0.975 -99.200 -91.000 TYR 91 0.840 -59.083 -29.516 -22.840 -99.200 -91.000 TYR 115 0.840 -52.274 -28.364 -21.882 -99.200 -91.000 PHE 126 1.000 -64.165 -18.835 -13.548 -99.200 -91.000 PHE 145 1.000 -56.294 -29.213 -19.268 -99.200 -91.000 TYR 150 0.840 -63.028 -30.653 -8.974 -99.200 -91.000 PHE 164 1.000 -64.157 -36.986 -17.719 -99.200 -91.000 PHE 190 1.000 -45.804 -34.710 7.758 -99.200 -91.000 TRP 210 1.040 -60.702 -41.601 0.931 -99.200 -91.000 TRP6 210 1.020 -62.443 -40.130 1.564 -99.200 -91.000 PHE 211 1.000 -58.268 -39.856 -5.091 -99.200 -91.000 TYR 218 0.840 -47.572 -44.281 -5.075 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i6vA1 THR 52 HA -0.03 0.08 0.26 -0.75 4.39 3.95 3i6vA1 THR 52 HB -0.02 -0.04 -0.04 -0.04 4.32 4.19 3i6vA1 THR 52 HG23 -0.03 -0.02 -0.32 -0.04 1.22 0.82 3i6vA1 VAL 53 H -0.05 0.59 0.27 -0.55 8.24 8.51 3i6vA1 VAL 53 HA -0.02 0.00 0.87 -0.75 4.13 4.23 3i6vA1 VAL 53 HB 0.02 0.00 -0.01 -0.04 2.12 2.08 3i6vA1 VAL 53 HG13 0.01 0.02 -0.07 -0.04 0.97 0.88 3i6vA1 VAL 53 HG23 0.08 0.00 -0.21 -0.04 0.95 0.78 3i6vA1 ARG 54 H -0.03 0.22 0.13 -0.55 8.46 8.24 3i6vA1 ARG 54 HA -0.12 0.29 0.83 -0.75 4.34 4.58 3i6vA1 ARG 54 HB2 0.03 -0.10 0.23 -0.04 1.90 2.02 3i6vA1 ARG 54 HB3 0.05 0.06 0.08 -0.04 1.80 1.95 3i6vA1 ARG 54 HG2 -0.01 0.02 -0.07 -0.04 1.67 1.57 3i6vA1 ARG 54 HG3 -0.02 0.02 -0.16 -0.04 1.67 1.47 3i6vA1 ARG 54 HD2 0.04 0.14 0.01 -0.04 3.22 3.37 3i6vA1 ARG 54 HD3 0.01 0.01 -0.04 -0.04 3.22 3.16 3i6vA1 MET 55 H -0.41 0.75 0.34 -0.55 8.47 8.60 3i6vA1 MET 55 HA -0.30 0.02 0.72 -0.75 4.52 4.20 3i6vA1 MET 55 HB2 -1.82 -0.03 0.10 -0.04 2.15 0.37 3i6vA1 MET 55 HB3 -1.04 -0.01 -0.04 -0.04 2.03 0.89 3i6vA1 MET 55 HG2 -0.53 0.09 -0.14 -0.04 2.63 2.01 3i6vA1 MET 55 HG3 -1.03 -0.00 -0.11 -0.04 2.56 1.37 3i6vA1 MET 55 HE3 -0.37 -0.01 -0.07 -0.04 2.10 1.61 3i6vA1 GLY 56 H -0.14 0.47 0.25 -0.55 8.43 8.47 3i6vA1 GLY 56 HA2 -0.38 0.27 0.79 -0.51 4.01 4.19 3i6vA1 GLY 56 HA3 -0.78 0.06 0.33 -0.51 4.01 3.11 3i6vA1 THR 57 H -0.07 0.74 0.41 -0.55 8.28 8.81 3i6vA1 THR 57 HA 0.10 0.07 0.62 -0.75 4.39 4.42 3i6vA1 THR 57 HB 0.32 0.12 -0.18 -0.04 4.32 4.54 3i6vA1 THR 57 HG23 0.10 0.00 -0.15 -0.04 1.22 1.13 3i6vA1 GLU 58 H 0.17 0.07 0.16 -0.55 8.60 8.46 3i6vA1 GLU 58 HA 0.12 0.55 0.61 -0.75 4.29 4.82 3i6vA1 GLU 58 HB2 0.33 0.07 0.10 -0.04 2.09 2.55 3i6vA1 GLU 58 HB3 0.18 -0.16 0.08 -0.04 1.99 2.05 3i6vA1 GLU 58 HG2 0.12 -0.01 -0.15 -0.04 2.34 2.26 3i6vA1 GLU 58 HG3 0.22 -0.04 0.12 -0.04 2.34 2.61 3i6vA1 GLY 59 H 0.11 0.01 -0.08 -0.55 8.43 7.93 3i6vA1 GLY 59 HA2 0.05 -0.04 -0.01 -0.51 4.01 3.50 3i6vA1 GLY 59 HA3 0.06 0.19 0.23 -0.51 4.01 3.98 3i6vA1 ALA 60 H 0.16 -0.03 -0.25 -0.55 8.40 7.74 3i6vA1 ALA 60 HA 0.16 0.17 0.71 -0.75 4.34 4.62 3i6vA1 ALA 60 HB3 0.09 0.01 -0.02 -0.04 1.41 1.45 3i6vA1 TYR 61 H 0.28 0.61 0.07 -0.55 8.29 8.70 3i6vA1 TYR 61 HA 0.03 0.23 0.97 -0.75 4.56 5.03 3i6vA1 TYR 61 HB2 -0.08 -0.03 -0.19 -0.04 3.06 2.71 3i6vA1 TYR 61 HB3 0.07 -0.14 0.16 -0.04 2.98 3.03 3i6vA1 TYR 61 HD2 -0.39 -0.00 0.01 -0.04 7.15 6.73 3i6vA1 TYR 61 HE2 -0.91 0.01 0.07 -0.04 6.85 5.98 3i6vA1 PRO 62 HA 0.20 -0.08 0.33 -0.51 4.44 4.38 3i6vA1 PRO 62 HB2 -0.15 0.12 -0.04 -0.04 2.28 2.17 3i6vA1 PRO 62 HB3 -0.34 -0.00 -0.03 -0.04 2.02 1.61 3i6vA1 PRO 62 HG2 0.06 0.08 0.03 -0.04 2.03 2.17 3i6vA1 PRO 62 HG3 -0.05 0.06 -0.01 -0.04 2.03 1.99 3i6vA1 PRO 62 HD2 0.32 0.13 0.02 -0.04 3.68 4.11 3i6vA1 PRO 62 HD3 0.19 0.04 -0.14 -0.04 3.65 3.69 3i6vA1 PRO 63 HA 0.11 0.01 0.29 -0.51 4.44 4.34 3i6vA1 PRO 63 HB2 -0.03 0.00 0.13 -0.04 2.28 2.33 3i6vA1 PRO 63 HB3 0.01 0.08 0.12 -0.04 2.02 2.18 3i6vA1 PRO 63 HG2 -0.66 -0.02 -0.00 -0.04 2.03 1.31 3i6vA1 PRO 63 HG3 -0.20 0.17 0.12 -0.04 2.03 2.08 3i6vA1 PRO 63 HD2 -0.21 -0.04 0.18 -0.04 3.68 3.57 3i6vA1 PRO 63 HD3 -0.07 0.27 0.39 -0.04 3.65 4.20 3i6vA1 TYR 64 H 0.03 0.33 0.01 -0.55 8.29 8.11 3i6vA1 TYR 64 HA 0.17 0.02 0.53 -0.75 4.56 4.53 3i6vA1 TYR 64 HB2 0.02 0.17 0.20 -0.04 3.06 3.41 3i6vA1 TYR 64 HB3 0.23 -0.14 -0.01 -0.04 2.98 3.02 3i6vA1 TYR 64 HD2 -0.29 0.07 -0.04 -0.04 7.15 6.85 3i6vA1 TYR 64 HE2 -0.20 -0.01 -0.06 -0.04 6.85 6.54 3i6vA1 ASN 65 H 0.28 0.60 -0.01 -0.55 8.53 8.85 3i6vA1 ASN 65 HA -0.09 0.35 0.67 -0.75 4.76 4.93 3i6vA1 ASN 65 HB2 -0.00 0.04 0.10 -0.04 2.88 2.97 3i6vA1 ASN 65 HB3 0.09 0.11 -0.08 -0.04 2.79 2.87 3i6vA1 ASN 65 HD21 0.33 0.08 -0.03 -0.04 7.03 7.36 3i6vA1 ASN 65 HD22 0.32 0.01 -0.15 -0.04 7.74 7.88 3i6vA1 PHE 66 H -0.29 0.58 0.24 -0.55 8.34 8.31 3i6vA1 PHE 66 HA 0.04 -0.01 -0.06 -0.75 4.62 3.83 3i6vA1 PHE 66 HB2 0.03 0.13 -0.03 -0.04 3.15 3.24 3i6vA1 PHE 66 HB3 0.05 0.06 -0.18 -0.04 3.06 2.95 3i6vA1 PHE 66 HD2 0.00 0.05 -0.56 -0.04 7.28 6.73 3i6vA1 PHE 66 HE2 0.08 0.00 -0.14 -0.04 7.38 7.27 3i6vA1 PHE 66 HZ 0.16 0.05 -0.09 -0.04 7.32 7.39 3i6vA1 ILE 67 H 0.18 0.34 0.10 -0.55 8.25 8.32 3i6vA1 ILE 67 HA -0.08 0.17 0.71 -0.75 4.18 4.23 3i6vA1 ILE 67 HB 0.07 0.01 0.13 -0.04 1.89 2.07 3i6vA1 ILE 67 HG12 0.06 0.15 0.09 -0.04 1.49 1.74 3i6vA1 ILE 67 HG13 0.04 0.04 -0.01 -0.04 1.21 1.23 3i6vA1 ILE 67 HG23 0.02 0.06 -0.23 -0.04 0.93 0.73 3i6vA1 ILE 67 HD13 -0.02 0.00 -0.21 -0.04 0.88 0.61 3i6vA1 ASN 68 H -0.08 0.70 0.15 -0.55 8.53 8.75 3i6vA1 ASN 68 HA 0.26 0.16 0.56 -0.75 4.76 4.99 3i6vA1 ASN 68 HB2 0.12 -0.05 0.15 -0.04 2.88 3.07 3i6vA1 ASN 68 HB3 0.01 0.02 0.01 -0.04 2.79 2.80 3i6vA1 ASN 68 HD21 -0.06 0.04 -0.06 -0.04 7.03 6.91 3i6vA1 ASN 68 HD22 -0.06 0.00 -0.04 -0.04 7.74 7.60 3i6vA1 ASP 69 H 0.09 0.16 0.14 -0.55 8.40 8.24 3i6vA1 ASP 69 HA 0.05 0.16 0.37 -0.75 4.63 4.45 3i6vA1 ASP 69 HB2 0.04 -0.02 0.10 -0.04 2.71 2.79 3i6vA1 ASP 69 HB3 0.03 0.06 0.09 -0.04 2.70 2.84 3i6vA1 ALA 70 H 0.02 -0.03 -0.30 -0.55 8.40 7.55 3i6vA1 ALA 70 HA 0.01 0.21 0.73 -0.75 4.34 4.54 3i6vA1 ALA 70 HB3 0.00 -0.00 0.04 -0.04 1.41 1.41 3i6vA1 GLY 71 H 0.02 0.49 -0.35 -0.55 8.43 8.04 3i6vA1 GLY 71 HA2 0.01 0.05 0.22 -0.51 4.01 3.79 3i6vA1 GLY 71 HA3 0.01 0.17 0.64 -0.51 4.01 4.32 3i6vA1 GLU 72 H -0.03 -0.06 -0.16 -0.55 8.60 7.81 3i6vA1 GLU 72 HA -0.05 0.22 0.81 -0.75 4.29 4.51 3i6vA1 GLU 72 HB2 -0.09 -0.10 -0.04 -0.04 2.09 1.82 3i6vA1 GLU 72 HB3 -0.11 0.10 0.01 -0.04 1.99 1.95 3i6vA1 GLU 72 HG2 -0.02 -0.04 -0.25 -0.04 2.34 2.00 3i6vA1 GLU 72 HG3 -0.03 0.02 -0.06 -0.04 2.34 2.23 3i6vA1 VAL 73 H -0.17 0.16 0.14 -0.55 8.24 7.82 3i6vA1 VAL 73 HA -0.28 0.15 0.62 -0.75 4.13 3.86 3i6vA1 VAL 73 HB -0.63 0.00 0.10 -0.04 2.12 1.56 3i6vA1 VAL 73 HG13 -0.82 -0.02 -0.15 -0.04 0.97 -0.06 3i6vA1 VAL 73 HG23 -0.03 0.01 -0.08 -0.04 0.95 0.80 3i6vA1 ASP 74 H -0.59 0.53 0.45 -0.55 8.40 8.23 3i6vA1 ASP 74 HA -0.48 0.16 0.77 -0.75 4.63 4.33 3i6vA1 ASP 74 HB2 -0.49 0.05 -0.22 -0.04 2.71 2.00 3i6vA1 ASP 74 HB3 -1.70 -0.03 -0.14 -0.04 2.70 0.79 3i6vA1 GLY 75 H -0.40 0.19 0.12 -0.55 8.43 7.80 3i6vA1 GLY 75 HA2 -0.60 0.12 0.28 -0.51 4.01 3.30 3i6vA1 GLY 75 HA3 -0.45 0.15 0.70 -0.51 4.01 3.90 3i6vA1 PHE 76 H -0.94 0.69 0.32 -0.55 8.34 7.86 3i6vA1 PHE 76 HA -1.98 0.06 0.49 -0.75 4.62 2.44 3i6vA1 PHE 76 HB2 -0.82 0.08 0.13 -0.04 3.15 2.50 3i6vA1 PHE 76 HB3 -0.33 -0.04 0.25 -0.04 3.06 2.90 3i6vA1 PHE 76 HD2 0.09 -0.01 -0.06 -0.04 7.28 7.27 3i6vA1 PHE 76 HE2 0.38 -0.03 -0.27 -0.04 7.38 7.42 3i6vA1 PHE 76 HZ 0.29 0.13 -0.06 -0.04 7.32 7.65 3i6vA1 GLU 77 H -0.18 0.75 0.04 -0.55 8.60 8.66 3i6vA1 GLU 77 HA -0.34 0.03 0.37 -0.75 4.29 3.60 3i6vA1 GLU 77 HB2 0.02 0.11 0.00 -0.04 2.09 2.19 3i6vA1 GLU 77 HB3 0.09 0.02 -0.05 -0.04 1.99 2.01 3i6vA1 GLU 77 HG2 0.26 0.01 -0.08 -0.04 2.34 2.48 3i6vA1 GLU 77 HG3 0.51 0.03 -0.01 -0.04 2.34 2.83 3i6vA1 ARG 78 H -0.49 0.21 -0.47 -0.55 8.46 7.15 3i6vA1 ARG 78 HA -1.00 0.06 0.43 -0.75 4.34 3.08 3i6vA1 ARG 78 HB2 -0.75 -0.04 -0.30 -0.04 1.90 0.76 3i6vA1 ARG 78 HB3 -0.47 0.07 -0.05 -0.04 1.80 1.31 3i6vA1 ARG 78 HG2 -0.39 0.09 -0.02 -0.04 1.67 1.31 3i6vA1 ARG 78 HG3 -0.28 -0.01 -0.39 -0.04 1.67 0.95 3i6vA1 ARG 78 HD2 -1.31 -0.08 0.00 -0.04 3.22 1.79 3i6vA1 ARG 78 HD3 -1.22 0.05 -0.12 -0.04 3.22 1.89 3i6vA1 GLU 79 H -0.36 0.43 -0.12 -0.55 8.60 8.00 3i6vA1 GLU 79 HA -0.05 0.05 0.41 -0.75 4.29 3.95 3i6vA1 GLU 79 HB2 0.06 -0.01 0.11 -0.04 2.09 2.22 3i6vA1 GLU 79 HB3 -0.14 0.12 0.12 -0.04 1.99 2.05 3i6vA1 GLU 79 HG2 0.04 -0.02 -0.09 -0.04 2.34 2.23 3i6vA1 GLU 79 HG3 0.08 -0.01 0.04 -0.04 2.34 2.41 3i6vA1 LEU 80 H -0.44 0.60 -0.06 -0.55 8.37 7.92 3i6vA1 LEU 80 HA -0.18 0.06 0.43 -0.75 4.35 3.91 3i6vA1 LEU 80 HB2 -0.87 0.06 0.05 -0.04 1.64 0.84 3i6vA1 LEU 80 HB3 -0.53 -0.06 0.10 -0.04 1.64 1.10 3i6vA1 LEU 80 HG -0.26 -0.02 -0.30 -0.04 1.64 1.02 3i6vA1 LEU 80 HD13 -0.08 0.01 -0.01 -0.04 0.93 0.81 3i6vA1 LEU 80 HD23 -0.57 -0.01 -0.09 -0.04 0.89 0.19 3i6vA1 GLY 81 H -0.01 0.62 -0.14 -0.55 8.43 8.36 3i6vA1 GLY 81 HA2 0.02 -0.03 0.28 -0.51 4.01 3.77 3i6vA1 GLY 81 HA3 0.34 0.09 0.28 -0.51 4.01 4.22 3i6vA1 ASP 82 H 0.23 0.57 -0.22 -0.55 8.40 8.44 3i6vA1 ASP 82 HA 0.18 0.00 0.46 -0.75 4.63 4.51 3i6vA1 ASP 82 HB2 0.09 0.10 0.11 -0.04 2.71 2.97 3i6vA1 ASP 82 HB3 0.10 -0.03 -0.02 -0.04 2.70 2.71 3i6vA1 GLU 83 H 0.04 0.52 -0.19 -0.55 8.60 8.43 3i6vA1 GLU 83 HA 0.03 0.03 0.49 -0.75 4.29 4.09 3i6vA1 GLU 83 HB2 0.02 0.01 0.12 -0.04 2.09 2.20 3i6vA1 GLU 83 HB3 0.01 0.09 0.17 -0.04 1.99 2.21 3i6vA1 GLU 83 HG2 0.03 -0.03 -0.03 -0.04 2.34 2.27 3i6vA1 GLU 83 HG3 0.03 -0.01 -0.17 -0.04 2.34 2.15 3i6vA1 LEU 84 H 0.05 0.66 -0.07 -0.55 8.37 8.46 3i6vA1 LEU 84 HA 0.05 0.04 0.46 -0.75 4.35 4.14 3i6vA1 LEU 84 HB2 0.20 0.06 0.08 -0.04 1.64 1.94 3i6vA1 LEU 84 HB3 0.32 -0.04 -0.03 -0.04 1.64 1.84 3i6vA1 LEU 84 HG 0.01 0.15 -0.04 -0.04 1.64 1.72 3i6vA1 LEU 84 HD13 -0.02 -0.03 -0.10 -0.04 0.93 0.74 3i6vA1 LEU 84 HD23 0.07 -0.00 -0.16 -0.04 0.89 0.76 3i6vA1 CYS 85 H 0.11 0.60 -0.12 -0.55 8.50 8.54 3i6vA1 CYS 85 HA -0.07 -0.02 0.38 -0.75 4.58 4.11 3i6vA1 CYS 85 HB2 0.04 0.10 0.11 -0.04 2.97 3.18 3i6vA1 CYS 85 HB3 -0.01 0.18 -0.13 -0.04 2.97 2.97 3i6vA1 LYS 86 H 0.02 0.48 -0.20 -0.55 8.42 8.17 3i6vA1 LYS 86 HA -0.01 0.05 0.52 -0.75 4.32 4.14 3i6vA1 LYS 86 HB2 0.02 0.03 0.15 -0.04 1.87 2.03 3i6vA1 LYS 86 HB3 0.02 0.09 0.19 -0.04 1.79 2.05 3i6vA1 LYS 86 HG2 0.00 0.01 -0.17 -0.04 1.46 1.27 3i6vA1 LYS 86 HG3 0.01 -0.03 0.05 -0.04 1.46 1.45 3i6vA1 LYS 86 HD2 0.02 -0.02 0.00 -0.04 1.69 1.66 3i6vA1 LYS 86 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.65 3i6vA1 LYS 86 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 3i6vA1 LYS 86 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 3i6vA1 ARG 87 H -0.00 0.50 -0.16 -0.55 8.46 8.24 3i6vA1 ARG 87 HA -0.01 0.04 0.40 -0.75 4.34 4.02 3i6vA1 ARG 87 HB2 -0.00 0.09 0.19 -0.04 1.90 2.14 3i6vA1 ARG 87 HB3 -0.01 -0.05 0.06 -0.04 1.80 1.76 3i6vA1 ARG 87 HG2 0.00 -0.04 0.04 -0.04 1.67 1.63 3i6vA1 ARG 87 HG3 0.01 0.01 0.04 -0.04 1.67 1.69 3i6vA1 ARG 87 HD2 0.02 0.03 -0.05 -0.04 3.22 3.18 3i6vA1 ARG 87 HD3 0.01 -0.02 0.00 -0.04 3.22 3.18 3i6vA1 ALA 88 H -0.08 0.36 -0.27 -0.55 8.40 7.86 3i6vA1 ALA 88 HA -0.11 0.08 0.60 -0.75 4.34 4.16 3i6vA1 ALA 88 HB3 -0.30 -0.03 0.01 -0.04 1.41 1.05 3i6vA1 GLY 89 H -0.06 0.32 -0.47 -0.55 8.43 7.67 3i6vA1 GLY 89 HA2 -0.04 0.05 0.29 -0.51 4.01 3.79 3i6vA1 GLY 89 HA3 -0.05 0.01 0.53 -0.51 4.01 3.99 3i6vA1 LEU 90 H -0.08 0.70 0.09 -0.55 8.37 8.54 3i6vA1 LEU 90 HA -0.06 0.18 0.89 -0.75 4.35 4.60 3i6vA1 LEU 90 HB2 -0.12 -0.08 -0.03 -0.04 1.64 1.38 3i6vA1 LEU 90 HB3 -0.08 -0.03 -0.04 -0.04 1.64 1.46 3i6vA1 LEU 90 HG -0.17 0.11 -0.47 -0.04 1.64 1.06 3i6vA1 LEU 90 HD13 -0.41 -0.03 -0.09 -0.04 0.93 0.35 3i6vA1 LEU 90 HD23 -0.10 0.01 -0.08 -0.04 0.89 0.68 3i6vA1 THR 91 H -0.04 0.19 0.16 -0.55 8.28 8.05 3i6vA1 THR 91 HA -0.01 0.18 0.91 -0.75 4.39 4.71 3i6vA1 THR 91 HB -0.01 0.02 0.06 -0.04 4.32 4.35 3i6vA1 THR 91 HG23 -0.01 0.01 -0.07 -0.04 1.22 1.11 3i6vA1 CYS 92 H -0.02 0.19 0.15 -0.55 8.50 8.28 3i6vA1 CYS 92 HA -0.11 0.28 1.25 -0.75 4.58 5.25 3i6vA1 CYS 92 HB2 -0.39 0.03 0.07 -0.04 2.97 2.65 3i6vA1 CYS 92 HB3 -0.12 -0.02 -0.20 -0.04 2.97 2.58 3i6vA1 GLU 93 H -0.22 0.58 0.32 -0.55 8.60 8.74 3i6vA1 GLU 93 HA 0.01 0.10 0.75 -0.75 4.29 4.39 3i6vA1 GLU 93 HB2 -0.00 0.06 -0.04 -0.04 2.09 2.07 3i6vA1 GLU 93 HB3 -0.05 0.00 -0.07 -0.04 1.99 1.82 3i6vA1 GLU 93 HG2 -0.01 -0.05 -0.35 -0.04 2.34 1.89 3i6vA1 GLU 93 HG3 0.03 0.03 -0.03 -0.04 2.34 2.33 3i6vA1 TRP 94 H 0.24 0.16 0.16 -0.55 7.97 7.99 3i6vA1 TRP 94 HA -0.04 0.22 0.90 -0.75 4.62 4.95 3i6vA1 TRP 94 HB2 -0.04 -0.02 0.15 -0.04 3.23 3.29 3i6vA1 TRP 94 HB3 -0.05 -0.02 -0.01 -0.04 3.23 3.11 3i6vA1 TRP 94 HD1 -0.03 0.04 -0.04 -0.04 7.22 7.14 3i6vA1 TRP 94 HE1 -0.04 0.04 -0.09 -0.04 10.20 10.07 3i6vA1 TRP 94 HE3 -0.08 0.08 -0.08 -0.04 7.59 7.48 3i6vA1 TRP 94 HZ2 -0.08 -0.03 -0.02 -0.04 7.44 7.27 3i6vA1 TRP 94 HZ3 -0.08 0.01 -0.20 -0.04 7.13 6.82 3i6vA1 TRP 94 HH2 -0.12 0.09 -0.04 -0.04 7.19 7.07 3i6vA1 VAL 95 H 0.09 0.79 0.37 -0.55 8.24 8.94 3i6vA1 VAL 95 HA 0.06 0.16 0.90 -0.75 4.13 4.49 3i6vA1 VAL 95 HB -0.14 -0.09 -0.09 -0.04 2.12 1.76 3i6vA1 VAL 95 HG13 0.06 0.05 -0.12 -0.04 0.97 0.92 3i6vA1 VAL 95 HG23 0.04 0.04 -0.23 -0.04 0.95 0.76 3i6vA1 LYS 96 H 0.03 0.19 0.13 -0.55 8.42 8.22 3i6vA1 LYS 96 HA 0.01 0.19 0.74 -0.75 4.32 4.50 3i6vA1 LYS 96 HB2 0.04 -0.05 -0.05 -0.04 1.87 1.77 3i6vA1 LYS 96 HB3 0.03 0.01 0.09 -0.04 1.79 1.88 3i6vA1 LYS 96 HG2 0.04 -0.03 -0.34 -0.04 1.46 1.08 3i6vA1 LYS 96 HG3 0.04 0.06 -0.21 -0.04 1.46 1.31 3i6vA1 LYS 96 HD2 0.04 -0.03 -0.07 -0.04 1.69 1.59 3i6vA1 LYS 96 HD3 0.04 0.01 -0.05 -0.04 1.68 1.63 3i6vA1 LYS 96 HE2 0.04 -0.01 -0.05 -0.04 2.99 2.94 3i6vA1 LYS 96 HE3 0.05 -0.05 -0.12 -0.04 2.99 2.83 3i6vA1 ASN 97 H -0.02 0.75 0.33 -0.55 8.53 9.05 3i6vA1 ASN 97 HA 0.03 0.11 0.65 -0.75 4.76 4.80 3i6vA1 ASN 97 HB2 -0.16 0.04 -0.34 -0.04 2.88 2.38 3i6vA1 ASN 97 HB3 -0.09 -0.05 -0.17 -0.04 2.79 2.44 3i6vA1 ASN 97 HD21 0.07 -0.08 -0.33 -0.04 7.03 6.64 3i6vA1 ASN 97 HD22 0.04 0.33 -0.42 -0.04 7.74 7.65 3i6vA1 ASP 98 H 0.06 0.13 0.06 -0.55 8.40 8.10 3i6vA1 ASP 98 HA 0.11 0.12 0.42 -0.75 4.63 4.52 3i6vA1 ASP 98 HB2 0.06 -0.02 0.04 -0.04 2.71 2.75 3i6vA1 ASP 98 HB3 0.10 -0.08 0.07 -0.04 2.70 2.75 3i6vA1 TRP 99 H 0.27 0.17 0.21 -0.55 7.97 8.07 3i6vA1 TRP 99 HA -0.02 0.08 0.38 -0.75 4.62 4.30 3i6vA1 TRP 99 HB2 -0.07 -0.03 0.18 -0.04 3.23 3.26 3i6vA1 TRP 99 HB3 -0.04 0.11 0.22 -0.04 3.23 3.47 3i6vA1 TRP 99 HD1 -0.04 0.03 -0.19 -0.04 7.22 6.97 3i6vA1 TRP 99 HE1 -0.06 0.27 -0.12 -0.04 10.20 10.25 3i6vA1 TRP 99 HE3 -0.09 -0.08 0.03 -0.04 7.59 7.42 3i6vA1 TRP 99 HZ2 -0.07 0.03 0.10 -0.04 7.44 7.45 3i6vA1 TRP 99 HZ3 -0.06 0.14 0.02 -0.04 7.13 7.18 3i6vA1 TRP 99 HH2 -0.06 -0.10 -0.03 -0.04 7.19 6.96 3i6vA1 ASP 100 H 0.16 0.09 -0.09 -0.55 8.40 8.01 3i6vA1 ASP 100 HA 0.01 0.08 0.22 -0.75 4.63 4.18 3i6vA1 ASP 100 HB2 0.05 -0.03 0.01 -0.04 2.71 2.70 3i6vA1 ASP 100 HB3 0.03 0.06 -0.01 -0.04 2.70 2.73 3i6vA1 SER 101 H -0.03 0.19 -0.52 -0.55 8.46 7.56 3i6vA1 SER 101 HA -0.07 0.23 0.86 -0.75 4.49 4.76 3i6vA1 SER 101 HB2 -0.01 -0.01 0.08 -0.04 3.95 3.96 3i6vA1 SER 101 HB3 -0.01 0.01 -0.11 -0.04 3.93 3.78 3i6vA1 ILE 102 H -0.24 0.52 -0.20 -0.55 8.25 7.79 3i6vA1 ILE 102 HA 0.08 0.04 0.14 -0.75 4.18 3.69 3i6vA1 ILE 102 HB -0.14 0.13 -0.09 -0.04 1.89 1.74 3i6vA1 ILE 102 HG12 -0.03 -0.04 -0.17 -0.04 1.49 1.21 3i6vA1 ILE 102 HG13 -0.02 0.01 -0.15 -0.04 1.21 1.00 3i6vA1 ILE 102 HG23 -0.69 0.05 -0.05 -0.04 0.93 0.19 3i6vA1 ILE 102 HD13 0.01 0.02 -0.33 -0.04 0.88 0.54 3i6vA1 ILE 103 H -0.24 0.17 -0.21 -0.55 8.25 7.42 3i6vA1 ILE 103 HA -0.12 0.09 0.54 -0.75 4.18 3.94 3i6vA1 ILE 103 HB -0.17 0.06 0.05 -0.04 1.89 1.80 3i6vA1 ILE 103 HG12 -0.17 -0.01 -0.08 -0.04 1.49 1.19 3i6vA1 ILE 103 HG13 -0.31 -0.03 -0.07 -0.04 1.21 0.76 3i6vA1 ILE 103 HG23 -0.11 0.01 -0.18 -0.04 0.93 0.60 3i6vA1 ILE 103 HD13 -0.11 0.01 -0.04 -0.04 0.88 0.70 3i6vA1 PRO 104 HA -0.09 0.07 0.40 -0.51 4.44 4.31 3i6vA1 PRO 104 HB2 -0.06 0.06 -0.02 -0.04 2.28 2.22 3i6vA1 PRO 104 HB3 -0.06 0.05 0.07 -0.04 2.02 2.04 3i6vA1 PRO 104 HG2 -0.06 0.04 0.10 -0.04 2.03 2.07 3i6vA1 PRO 104 HG3 -0.06 0.06 0.06 -0.04 2.03 2.05 3i6vA1 PRO 104 HD2 -0.12 -0.06 -0.16 -0.04 3.68 3.31 3i6vA1 PRO 104 HD3 -0.11 0.12 0.06 -0.04 3.65 3.67 3i6vA1 ASN 105 H -0.06 0.58 -0.32 -0.55 8.53 8.19 3i6vA1 ASN 105 HA -0.14 0.04 0.45 -0.75 4.76 4.35 3i6vA1 ASN 105 HB2 0.11 0.12 -0.03 -0.04 2.88 3.03 3i6vA1 ASN 105 HB3 -0.05 -0.04 -0.03 -0.04 2.79 2.63 3i6vA1 ASN 105 HD21 0.03 -0.03 -0.04 -0.04 7.03 6.95 3i6vA1 ASN 105 HD22 0.10 -0.02 -0.07 -0.04 7.74 7.70 3i6vA1 LEU 106 H -0.19 0.40 -0.30 -0.55 8.37 7.73 3i6vA1 LEU 106 HA -0.70 0.06 0.56 -0.75 4.35 3.51 3i6vA1 LEU 106 HB2 0.01 0.00 -0.07 -0.04 1.64 1.54 3i6vA1 LEU 106 HB3 -0.12 0.14 0.11 -0.04 1.64 1.73 3i6vA1 LEU 106 HG -0.13 0.01 -0.49 -0.04 1.64 0.99 3i6vA1 LEU 106 HD13 -0.06 0.02 -0.27 -0.04 0.93 0.58 3i6vA1 LEU 106 HD23 -0.10 -0.06 -0.37 -0.04 0.89 0.32 3i6vA1 VAL 107 H -0.15 0.51 -0.10 -0.55 8.24 7.96 3i6vA1 VAL 107 HA -0.11 -0.00 0.39 -0.75 4.13 3.66 3i6vA1 VAL 107 HB -0.09 0.08 0.16 -0.04 2.12 2.23 3i6vA1 VAL 107 HG13 -0.07 -0.01 -0.02 -0.04 0.97 0.83 3i6vA1 VAL 107 HG23 -0.09 0.02 -0.00 -0.04 0.95 0.83 3i6vA1 SER 108 H -0.15 0.35 -0.25 -0.55 8.46 7.86 3i6vA1 SER 108 HA -0.08 0.00 0.44 -0.75 4.49 4.09 3i6vA1 SER 108 HB2 -0.11 0.00 0.02 -0.04 3.95 3.82 3i6vA1 SER 108 HB3 -0.07 0.00 0.10 -0.04 3.93 3.92 3i6vA1 GLY 109 H -0.20 0.37 -0.56 -0.55 8.43 7.49 3i6vA1 GLY 109 HA2 -0.15 0.12 0.30 -0.51 4.01 3.77 3i6vA1 GLY 109 HA3 -0.10 0.08 0.46 -0.51 4.01 3.94 3i6vA1 ASN 110 H -0.30 0.38 0.02 -0.55 8.53 8.08 3i6vA1 ASN 110 HA -0.07 0.08 0.50 -0.75 4.76 4.52 3i6vA1 ASN 110 HB2 -0.42 0.05 -0.02 -0.04 2.88 2.45 3i6vA1 ASN 110 HB3 0.08 -0.05 -0.01 -0.04 2.79 2.77 3i6vA1 ASN 110 HD21 -0.00 -0.02 -0.02 -0.04 7.03 6.94 3i6vA1 ASN 110 HD22 0.07 -0.03 -0.03 -0.04 7.74 7.70 3i6vA1 TYR 111 H -0.59 0.32 -0.05 -0.55 8.29 7.42 3i6vA1 TYR 111 HA -0.05 0.11 0.37 -0.75 4.56 4.24 3i6vA1 TYR 111 HB2 -0.07 -0.05 -0.01 -0.04 3.06 2.89 3i6vA1 TYR 111 HB3 -0.04 0.08 -0.05 -0.04 2.98 2.94 3i6vA1 TYR 111 HD2 -0.04 0.12 -0.37 -0.04 7.15 6.81 3i6vA1 TYR 111 HE2 -0.04 0.02 -0.19 -0.04 6.85 6.59 3i6vA1 ASP 112 H 0.10 0.66 0.36 -0.55 8.40 8.97 3i6vA1 ASP 112 HA -0.03 0.24 0.96 -0.75 4.63 5.04 3i6vA1 ASP 112 HB2 0.00 -0.02 0.08 -0.04 2.71 2.73 3i6vA1 ASP 112 HB3 0.01 -0.03 0.12 -0.04 2.70 2.76 3i6vA1 THR 113 H 0.07 0.23 0.35 -0.55 8.28 8.37 3i6vA1 THR 113 HA -0.05 0.34 0.88 -0.75 4.39 4.81 3i6vA1 THR 113 HB -0.24 0.05 0.06 -0.04 4.32 4.15 3i6vA1 THR 113 HG23 -0.22 0.01 -0.22 -0.04 1.22 0.75 3i6vA1 ILE 114 H -0.04 0.72 0.34 -0.55 8.25 8.72 3i6vA1 ILE 114 HA 0.01 0.32 0.87 -0.75 4.18 4.62 3i6vA1 ILE 114 HB -0.01 -0.10 0.20 -0.04 1.89 1.93 3i6vA1 ILE 114 HG12 0.10 0.06 -0.11 -0.04 1.49 1.50 3i6vA1 ILE 114 HG13 0.08 -0.01 -0.34 -0.04 1.21 0.90 3i6vA1 ILE 114 HG23 0.04 -0.03 -0.16 -0.04 0.93 0.74 3i6vA1 ILE 114 HD13 -0.09 0.02 -0.21 -0.04 0.88 0.56 3i6vA1 ILE 115 H 0.07 0.83 0.09 -0.55 8.25 8.68 3i6vA1 ILE 115 HA 0.22 0.08 0.67 -0.75 4.18 4.40 3i6vA1 ILE 115 HB -0.05 0.06 -0.05 -0.04 1.89 1.80 3i6vA1 ILE 115 HG12 0.13 -0.09 -0.09 -0.04 1.49 1.39 3i6vA1 ILE 115 HG13 0.00 -0.01 -0.02 -0.04 1.21 1.15 3i6vA1 ILE 115 HG23 0.16 0.01 -0.04 -0.04 0.93 1.01 3i6vA1 ILE 115 HD13 -0.15 0.03 -0.02 -0.04 0.88 0.69 3i6vA1 ALA 116 H 0.31 0.12 -0.03 -0.55 8.40 8.24 3i6vA1 ALA 116 HA 0.27 0.08 0.75 -0.75 4.34 4.70 3i6vA1 ALA 116 HB3 0.30 0.04 -0.04 -0.04 1.41 1.67 3i6vA1 GLY 117 H 0.34 0.15 0.02 -0.55 8.43 8.40 3i6vA1 GLY 117 HA2 0.04 0.05 0.26 -0.51 4.01 3.85 3i6vA1 GLY 117 HA3 -0.12 0.05 0.36 -0.51 4.01 3.80 3i6vA1 MET 118 H 0.23 -0.00 -0.25 -0.55 8.47 7.90 3i6vA1 MET 118 HA 0.34 0.08 0.45 -0.75 4.52 4.65 3i6vA1 MET 118 HB2 0.36 -0.02 -0.07 -0.04 2.15 2.38 3i6vA1 MET 118 HB3 0.31 0.08 0.06 -0.04 2.03 2.45 3i6vA1 MET 118 HG2 0.38 0.17 -0.27 -0.04 2.63 2.87 3i6vA1 MET 118 HG3 0.32 -0.02 -0.02 -0.04 2.56 2.81 3i6vA1 MET 118 HE3 -0.39 -0.00 -0.07 -0.04 2.10 1.60 3i6vA1 SER 119 H 0.06 0.09 0.18 -0.55 8.46 8.24 3i6vA1 SER 119 HA -0.12 0.19 0.37 -0.75 4.49 4.18 3i6vA1 SER 119 HB2 -0.02 -0.09 0.05 -0.04 3.95 3.85 3i6vA1 SER 119 HB3 -0.09 -0.05 -0.06 -0.04 3.93 3.69 3i6vA1 ILE 120 H -0.30 0.69 0.18 -0.55 8.25 8.27 3i6vA1 ILE 120 HA -1.81 0.08 0.48 -0.75 4.18 2.17 3i6vA1 ILE 120 HB -0.30 -0.00 0.12 -0.04 1.89 1.67 3i6vA1 ILE 120 HG12 -0.65 0.02 -0.09 -0.04 1.49 0.73 3i6vA1 ILE 120 HG13 -0.45 -0.07 -0.09 -0.04 1.21 0.56 3i6vA1 ILE 120 HG23 -0.34 -0.01 -0.14 -0.04 0.93 0.40 3i6vA1 ILE 120 HD13 -0.09 0.05 -0.24 -0.04 0.88 0.56 3i6vA1 THR 121 H -0.33 0.26 0.19 -0.55 8.28 7.85 3i6vA1 THR 121 HA -0.08 0.23 0.74 -0.75 4.39 4.52 3i6vA1 THR 121 HB 0.01 -0.04 0.13 -0.04 4.32 4.37 3i6vA1 THR 121 HG23 -0.03 0.06 -0.27 -0.04 1.22 0.94 3i6vA1 ASP 122 H 0.01 0.20 0.15 -0.55 8.40 8.21 3i6vA1 ASP 122 HA 0.05 0.16 0.36 -0.75 4.63 4.44 3i6vA1 ASP 122 HB2 0.02 -0.03 0.11 -0.04 2.71 2.77 3i6vA1 ASP 122 HB3 0.03 0.09 -0.00 -0.04 2.70 2.77 3i6vA1 GLU 123 H 0.04 0.03 -0.09 -0.55 8.60 8.03 3i6vA1 GLU 123 HA 0.04 0.16 0.38 -0.75 4.29 4.11 3i6vA1 GLU 123 HB2 0.04 0.06 0.06 -0.04 2.09 2.20 3i6vA1 GLU 123 HB3 0.05 -0.09 0.03 -0.04 1.99 1.95 3i6vA1 GLU 123 HG2 0.04 -0.00 -0.32 -0.04 2.34 2.02 3i6vA1 GLU 123 HG3 0.03 0.05 -0.02 -0.04 2.34 2.36 3i6vA1 ARG 124 H 0.12 0.03 -0.33 -0.55 8.46 7.72 3i6vA1 ARG 124 HA 0.07 0.13 0.53 -0.75 4.34 4.32 3i6vA1 ARG 124 HB2 0.41 -0.02 0.06 -0.04 1.90 2.31 3i6vA1 ARG 124 HB3 0.21 0.02 -0.03 -0.04 1.80 1.96 3i6vA1 ARG 124 HG2 0.07 0.03 -0.03 -0.04 1.67 1.70 3i6vA1 ARG 124 HG3 0.11 -0.09 -0.09 -0.04 1.67 1.56 3i6vA1 ARG 124 HD2 0.19 0.02 -0.01 -0.04 3.22 3.38 3i6vA1 ARG 124 HD3 0.32 0.03 -0.04 -0.04 3.22 3.48 3i6vA1 ASP 125 H 0.20 0.37 -0.14 -0.55 8.40 8.28 3i6vA1 ASP 125 HA 0.10 0.33 0.65 -0.75 4.63 4.96 3i6vA1 ASP 125 HB2 0.23 -0.06 0.12 -0.04 2.71 2.96 3i6vA1 ASP 125 HB3 0.10 0.06 0.16 -0.04 2.70 2.98 3i6vA1 GLU 126 H 0.05 0.20 -0.64 -0.55 8.60 7.67 3i6vA1 GLU 126 HA 0.02 0.05 0.49 -0.75 4.29 4.09 3i6vA1 GLU 126 HB2 0.01 0.07 0.06 -0.04 2.09 2.19 3i6vA1 GLU 126 HB3 0.01 -0.05 0.06 -0.04 1.99 1.97 3i6vA1 GLU 126 HG2 0.02 -0.04 0.03 -0.04 2.34 2.31 3i6vA1 GLU 126 HG3 0.03 0.10 0.11 -0.04 2.34 2.54 3i6vA1 VAL 127 H -0.01 0.32 -0.19 -0.55 8.24 7.81 3i6vA1 VAL 127 HA -0.03 0.24 1.04 -0.75 4.13 4.62 3i6vA1 VAL 127 HB -0.05 -0.06 0.03 -0.04 2.12 2.00 3i6vA1 VAL 127 HG13 -0.03 -0.01 -0.13 -0.04 0.97 0.76 3i6vA1 VAL 127 HG23 -0.05 -0.01 0.00 -0.04 0.95 0.86 3i6vA1 ILE 128 H -0.07 0.47 0.20 -0.55 8.25 8.30 3i6vA1 ILE 128 HA -0.12 0.09 0.87 -0.75 4.18 4.27 3i6vA1 ILE 128 HB -0.28 0.09 0.07 -0.04 1.89 1.73 3i6vA1 ILE 128 HG12 -0.20 0.03 -0.05 -0.04 1.49 1.23 3i6vA1 ILE 128 HG13 -0.53 0.01 -0.43 -0.04 1.21 0.21 3i6vA1 ILE 128 HG23 -0.14 -0.04 -0.23 -0.04 0.93 0.48 3i6vA1 ILE 128 HD13 -0.51 -0.04 -0.13 -0.04 0.88 0.16 3i6vA1 ASP 129 H -0.18 0.63 0.21 -0.55 8.40 8.52 3i6vA1 ASP 129 HA -0.04 0.17 0.91 -0.75 4.63 4.92 3i6vA1 ASP 129 HB2 -0.05 0.03 -0.10 -0.04 2.71 2.55 3i6vA1 ASP 129 HB3 -0.00 0.05 -0.10 -0.04 2.70 2.61 3i6vA1 PHE 130 H 0.19 0.16 0.14 -0.55 8.34 8.28 3i6vA1 PHE 130 HA 0.03 0.33 1.00 -0.75 4.62 5.22 3i6vA1 PHE 130 HB2 0.02 -0.07 0.04 -0.04 3.15 3.11 3i6vA1 PHE 130 HB3 0.03 0.22 -0.03 -0.04 3.06 3.24 3i6vA1 PHE 130 HD2 0.02 0.05 -0.30 -0.04 7.28 7.01 3i6vA1 PHE 130 HE2 0.02 -0.02 -0.24 -0.04 7.38 7.10 3i6vA1 PHE 130 HZ 0.01 -0.02 -0.11 -0.04 7.32 7.15 3i6vA1 THR 131 H 0.19 0.44 0.23 -0.55 8.28 8.60 3i6vA1 THR 131 HA 0.13 0.07 0.66 -0.75 4.39 4.49 3i6vA1 THR 131 HB 0.15 -0.02 0.12 -0.04 4.32 4.53 3i6vA1 THR 131 HG23 0.12 0.03 0.02 -0.04 1.22 1.36 3i6vA1 GLN 132 H 0.10 0.06 0.10 -0.55 8.47 8.18 3i6vA1 GLN 132 HA 0.06 0.06 0.53 -0.75 4.36 4.26 3i6vA1 GLN 132 HB2 0.04 0.01 0.09 -0.04 2.15 2.25 3i6vA1 GLN 132 HB3 0.05 -0.01 0.12 -0.04 2.02 2.14 3i6vA1 GLN 132 HG2 0.09 -0.14 0.05 -0.04 2.40 2.36 3i6vA1 GLN 132 HG3 0.07 0.27 -0.31 -0.04 2.39 2.38 3i6vA1 GLN 132 HE21 0.02 0.01 0.07 -0.04 6.97 7.02 3i6vA1 GLN 132 HE22 0.05 -0.09 0.14 -0.04 7.69 7.76 3i6vA1 ASN 133 H 0.05 0.07 0.08 -0.55 8.53 8.18 3i6vA1 ASN 133 HA -0.03 0.15 0.38 -0.75 4.76 4.51 3i6vA1 ASN 133 HB2 -0.03 0.08 0.07 -0.04 2.88 2.95 3i6vA1 ASN 133 HB3 -0.04 0.09 -0.04 -0.04 2.79 2.76 3i6vA1 ASN 133 HD21 0.08 -0.07 0.01 -0.04 7.03 7.02 3i6vA1 ASN 133 HD22 0.00 0.37 0.18 -0.04 7.74 8.24 3i6vA1 TYR 134 H -0.35 0.53 0.32 -0.55 8.29 8.25 3i6vA1 TYR 134 HA 0.16 0.21 0.71 -0.75 4.56 4.89 3i6vA1 TYR 134 HB2 0.21 -0.03 0.10 -0.04 3.06 3.30 3i6vA1 TYR 134 HB3 0.13 0.06 -0.04 -0.04 2.98 3.09 3i6vA1 TYR 134 HD2 0.30 0.06 -0.21 -0.04 7.15 7.25 3i6vA1 TYR 134 HE2 0.30 -0.04 -0.32 -0.04 6.85 6.75 3i6vA1 ILE 135 H -0.13 0.19 0.20 -0.55 8.25 7.96 3i6vA1 ILE 135 HA 0.09 0.25 0.43 -0.75 4.18 4.19 3i6vA1 ILE 135 HB -0.13 -0.20 0.09 -0.04 1.89 1.62 3i6vA1 ILE 135 HG12 0.04 0.17 -0.02 -0.04 1.49 1.64 3i6vA1 ILE 135 HG13 0.28 -0.15 -0.33 -0.04 1.21 0.97 3i6vA1 ILE 135 HG23 -0.35 0.08 0.01 -0.04 0.93 0.63 3i6vA1 ILE 135 HD13 -0.14 -0.03 -0.04 -0.04 0.88 0.64 3i6vA1 PRO 136 HA -0.11 0.10 0.44 -0.51 4.44 4.36 3i6vA1 PRO 136 HB2 -0.24 0.04 -0.15 -0.04 2.28 1.89 3i6vA1 PRO 136 HB3 -0.25 0.05 -0.01 -0.04 2.02 1.76 3i6vA1 PRO 136 HG2 -0.58 0.08 -0.48 -0.04 2.03 1.01 3i6vA1 PRO 136 HG3 -1.45 -0.00 -0.26 -0.04 2.03 0.28 3i6vA1 PRO 136 HD2 -0.32 0.22 0.05 -0.04 3.68 3.58 3i6vA1 PRO 136 HD3 -0.53 0.11 -0.08 -0.04 3.65 3.11 3i6vA1 PRO 137 HA -0.09 -0.12 0.44 -0.51 4.44 4.16 3i6vA1 PRO 137 HB2 -0.07 0.00 0.02 -0.04 2.28 2.19 3i6vA1 PRO 137 HB3 -0.06 0.16 0.05 -0.04 2.02 2.13 3i6vA1 PRO 137 HG2 -0.04 0.04 0.02 -0.04 2.03 2.02 3i6vA1 PRO 137 HG3 -0.05 0.05 -0.16 -0.04 2.03 1.84 3i6vA1 PRO 137 HD2 -0.08 0.11 0.14 -0.04 3.68 3.81 3i6vA1 PRO 137 HD3 -0.04 0.14 0.16 -0.04 3.65 3.86 3i6vA1 THR 138 H -0.10 0.08 0.26 -0.55 8.28 7.96 3i6vA1 THR 138 HA -0.10 0.23 0.74 -0.75 4.39 4.51 3i6vA1 THR 138 HB -0.11 -0.10 0.19 -0.04 4.32 4.25 3i6vA1 THR 138 HG23 -0.18 0.09 -0.09 -0.04 1.22 1.00 3i6vA1 ALA 139 H -0.10 0.11 0.15 -0.55 8.40 8.02 3i6vA1 ALA 139 HA -0.09 0.12 0.27 -0.75 4.34 3.87 3i6vA1 ALA 139 HB3 -0.09 0.02 0.06 -0.04 1.41 1.36 3i6vA1 SER 140 H -0.15 0.82 0.44 -0.55 8.46 9.03 3i6vA1 SER 140 HA -0.29 0.05 0.91 -0.75 4.49 4.41 3i6vA1 SER 140 HB2 -0.42 0.10 0.12 -0.04 3.95 3.71 3i6vA1 SER 140 HB3 -1.27 0.01 0.01 -0.04 3.93 2.63 3i6vA1 SER 141 H -0.38 0.61 0.33 -0.55 8.46 8.48 3i6vA1 SER 141 HA 0.07 0.21 0.88 -0.75 4.49 4.90 3i6vA1 SER 141 HB2 0.22 -0.03 -0.13 -0.04 3.95 3.97 3i6vA1 SER 141 HB3 0.17 0.13 0.01 -0.04 3.93 4.20 3i6vA1 TYR 142 H 0.42 0.30 0.17 -0.55 8.29 8.63 3i6vA1 TYR 142 HA 0.28 0.30 1.07 -0.75 4.56 5.46 3i6vA1 TYR 142 HB2 0.16 0.26 0.12 -0.04 3.06 3.57 3i6vA1 TYR 142 HB3 0.15 -0.01 -0.04 -0.04 2.98 3.04 3i6vA1 TYR 142 HD2 0.16 0.06 -0.07 -0.04 7.15 7.26 3i6vA1 TYR 142 HE2 -0.04 0.04 -0.07 -0.04 6.85 6.73 3i6vA1 VAL 143 H 0.21 0.59 0.39 -0.55 8.24 8.88 3i6vA1 VAL 143 HA 0.06 0.30 0.95 -0.75 4.13 4.69 3i6vA1 VAL 143 HB -0.00 -0.06 0.01 -0.04 2.12 2.02 3i6vA1 VAL 143 HG13 -0.13 -0.01 -0.20 -0.04 0.97 0.60 3i6vA1 VAL 143 HG23 -0.30 -0.01 -0.32 -0.04 0.95 0.28 3i6vA1 ALA 144 H -0.00 0.63 0.32 -0.55 8.40 8.81 3i6vA1 ALA 144 HA 0.03 0.15 0.86 -0.75 4.34 4.63 3i6vA1 ALA 144 HB3 0.04 0.01 0.04 -0.04 1.41 1.46 3i6vA1 THR 145 H 0.01 0.19 0.21 -0.55 8.28 8.13 3i6vA1 THR 145 HA -0.02 0.36 0.89 -0.75 4.39 4.87 3i6vA1 THR 145 HB -0.01 0.04 0.19 -0.04 4.32 4.50 3i6vA1 THR 145 HG23 -0.01 0.03 -0.02 -0.04 1.22 1.18 3i6vA1 SER 146 H 0.01 0.11 0.03 -0.55 8.46 8.07 3i6vA1 SER 146 HA 0.00 0.24 0.53 -0.75 4.49 4.51 3i6vA1 SER 146 HB2 0.00 -0.07 0.10 -0.04 3.95 3.94 3i6vA1 SER 146 HB3 0.00 0.15 -0.10 -0.04 3.93 3.94 3i6vA1 ASP 147 H 0.01 0.20 0.09 -0.55 8.40 8.15 3i6vA1 ASP 147 HA 0.02 0.14 0.43 -0.75 4.63 4.47 3i6vA1 ASP 147 HB2 0.01 -0.02 0.12 -0.04 2.71 2.78 3i6vA1 ASP 147 HB3 0.01 0.02 0.07 -0.04 2.70 2.76 3i6vA1 GLY 148 H 0.00 0.05 -0.25 -0.55 8.43 7.69 3i6vA1 GLY 148 HA2 -0.00 0.18 0.52 -0.51 4.01 4.19 3i6vA1 GLY 148 HA3 -0.00 -0.01 0.27 -0.51 4.01 3.76 3i6vA1 ALA 149 H 0.00 0.31 -0.60 -0.55 8.40 7.57 3i6vA1 ALA 149 HA 0.00 0.00 0.43 -0.75 4.34 4.02 3i6vA1 ALA 149 HB3 0.01 0.02 0.04 -0.04 1.41 1.45 3i6vA1 ASP 150 H -0.00 0.14 0.15 -0.55 8.40 8.15 3i6vA1 ASP 150 HA -0.03 0.13 0.62 -0.75 4.63 4.60 3i6vA1 ASP 150 HB2 -0.01 0.13 0.13 -0.04 2.71 2.92 3i6vA1 ASP 150 HB3 -0.00 -0.01 0.24 -0.04 2.70 2.89 3i6vA1 LEU 151 H -0.09 0.34 0.10 -0.55 8.37 8.18 3i6vA1 LEU 151 HA -0.09 0.12 0.24 -0.75 4.35 3.87 3i6vA1 LEU 151 HB2 -0.25 0.00 -0.02 -0.04 1.64 1.34 3i6vA1 LEU 151 HB3 -0.61 0.01 0.04 -0.04 1.64 1.04 3i6vA1 LEU 151 HG -0.17 0.14 -0.02 -0.04 1.64 1.54 3i6vA1 LEU 151 HD13 -0.59 -0.01 -0.11 -0.04 0.93 0.18 3i6vA1 LEU 151 HD23 -0.13 -0.02 -0.28 -0.04 0.89 0.42 3i6vA1 SER 152 H -0.05 0.02 -0.49 -0.55 8.46 7.40 3i6vA1 SER 152 HA -0.03 0.00 0.78 -0.75 4.49 4.49 3i6vA1 SER 152 HB2 -0.03 0.00 -0.03 -0.04 3.95 3.85 3i6vA1 SER 152 HB3 -0.02 0.00 0.04 -0.04 3.93 3.91 3i6vA1 GLY 153 H -0.00 0.43 -0.34 -0.55 8.43 7.97 3i6vA1 GLY 153 HA2 0.01 0.15 0.60 -0.51 4.01 4.26 3i6vA1 GLY 153 HA3 0.01 -0.02 0.41 -0.51 4.01 3.91 3i6vA1 ILE 154 H 0.04 0.09 0.18 -0.55 8.25 8.01 3i6vA1 ILE 154 HA 0.05 0.31 0.78 -0.75 4.18 4.56 3i6vA1 ILE 154 HB 0.06 -0.14 0.27 -0.04 1.89 2.04 3i6vA1 ILE 154 HG12 0.04 0.06 -0.01 -0.04 1.49 1.53 3i6vA1 ILE 154 HG13 0.03 -0.09 -0.05 -0.04 1.21 1.06 3i6vA1 ILE 154 HG23 0.09 0.03 -0.12 -0.04 0.93 0.89 3i6vA1 ILE 154 HD13 0.04 0.02 0.04 -0.04 0.88 0.94 3i6vA1 VAL 155 H 0.08 0.90 0.29 -0.55 8.24 8.96 3i6vA1 VAL 155 HA 0.15 0.21 1.03 -0.75 4.13 4.76 3i6vA1 VAL 155 HB 0.14 0.02 -0.05 -0.04 2.12 2.18 3i6vA1 VAL 155 HG13 0.27 -0.00 -0.25 -0.04 0.97 0.94 3i6vA1 VAL 155 HG23 0.15 0.01 -0.35 -0.04 0.95 0.72 3i6vA1 ALA 156 H 0.17 0.65 0.37 -0.55 8.40 9.04 3i6vA1 ALA 156 HA 0.29 0.29 0.86 -0.75 4.34 5.03 3i6vA1 ALA 156 HB3 0.21 -0.03 0.08 -0.04 1.41 1.63 3i6vA1 ALA 157 H 0.23 0.68 0.38 -0.55 8.40 9.15 3i6vA1 ALA 157 HA 0.11 0.11 0.55 -0.75 4.34 4.36 3i6vA1 ALA 157 HB3 0.13 -0.01 -0.11 -0.04 1.41 1.38 3i6vA1 GLN 158 H -0.02 0.11 0.13 -0.55 8.47 8.14 3i6vA1 GLN 158 HA 0.06 0.20 0.70 -0.75 4.36 4.57 3i6vA1 GLN 158 HB2 -0.20 -0.05 -0.00 -0.04 2.15 1.86 3i6vA1 GLN 158 HB3 -0.29 -0.10 0.07 -0.04 2.02 1.66 3i6vA1 GLN 158 HG2 -0.23 0.28 -0.21 -0.04 2.40 2.19 3i6vA1 GLN 158 HG3 -0.09 0.12 -0.12 -0.04 2.39 2.26 3i6vA1 GLN 158 HE21 -0.40 -0.10 0.09 -0.04 6.97 6.52 3i6vA1 GLN 158 HE22 -0.10 0.40 0.12 -0.04 7.69 8.07 3i6vA1 THR 159 H 0.07 0.53 0.20 -0.55 8.28 8.53 3i6vA1 THR 159 HA 0.07 0.03 0.34 -0.75 4.39 4.07 3i6vA1 THR 159 HB 0.16 -0.02 -0.05 -0.04 4.32 4.36 3i6vA1 THR 159 HG23 0.07 0.02 -0.04 -0.04 1.22 1.23 3i6vA1 ALA 160 H 0.11 0.13 0.12 -0.55 8.40 8.22 3i6vA1 ALA 160 HA 0.13 0.03 0.31 -0.75 4.34 4.06 3i6vA1 ALA 160 HB3 0.13 0.04 -0.03 -0.04 1.41 1.51 3i6vA1 THR 161 H 0.14 0.13 -0.10 -0.55 8.28 7.90 3i6vA1 THR 161 HA 0.24 0.29 0.94 -0.75 4.39 5.11 3i6vA1 THR 161 HB -0.08 -0.17 0.15 -0.04 4.32 4.19 3i6vA1 THR 161 HG23 -0.31 0.09 -0.18 -0.04 1.22 0.78 3i6vA1 ILE 162 H 0.05 0.21 0.14 -0.55 8.25 8.10 3i6vA1 ILE 162 HA 0.09 0.12 0.42 -0.75 4.18 4.06 3i6vA1 ILE 162 HB 0.05 0.06 0.03 -0.04 1.89 1.98 3i6vA1 ILE 162 HG12 -0.03 -0.11 0.12 -0.04 1.49 1.43 3i6vA1 ILE 162 HG13 -0.03 0.06 -0.16 -0.04 1.21 1.03 3i6vA1 ILE 162 HG23 0.04 0.01 -0.01 -0.04 0.93 0.93 3i6vA1 ILE 162 HD13 -0.05 -0.00 -0.16 -0.04 0.88 0.63 3i6vA1 GLN 163 H -0.00 0.03 -0.19 -0.55 8.47 7.76 3i6vA1 GLN 163 HA 0.25 0.13 0.34 -0.75 4.36 4.32 3i6vA1 GLN 163 HB2 -0.07 -0.08 0.11 -0.04 2.15 2.07 3i6vA1 GLN 163 HB3 0.04 0.25 -0.09 -0.04 2.02 2.17 3i6vA1 GLN 163 HG2 -0.57 -0.04 -0.21 -0.04 2.40 1.55 3i6vA1 GLN 163 HG3 -0.53 0.06 -0.12 -0.04 2.39 1.76 3i6vA1 GLN 163 HE21 -0.16 0.03 0.02 -0.04 6.97 6.81 3i6vA1 GLN 163 HE22 -0.30 0.08 -0.11 -0.04 7.69 7.33 3i6vA1 ALA 164 H 0.08 0.05 -0.20 -0.55 8.40 7.78 3i6vA1 ALA 164 HA 0.13 0.11 0.38 -0.75 4.34 4.21 3i6vA1 ALA 164 HB3 0.08 0.06 -0.04 -0.04 1.41 1.47 3i6vA1 GLY 165 H 0.11 0.41 -0.25 -0.55 8.43 8.15 3i6vA1 GLY 165 HA2 0.07 0.04 0.38 -0.51 4.01 3.99 3i6vA1 GLY 165 HA3 0.09 0.02 0.26 -0.51 4.01 3.87 3i6vA1 TYR 166 H 0.27 0.44 -0.21 -0.55 8.29 8.24 3i6vA1 TYR 166 HA 0.04 0.03 0.36 -0.75 4.56 4.23 3i6vA1 TYR 166 HB2 0.14 -0.03 0.07 -0.04 3.06 3.20 3i6vA1 TYR 166 HB3 0.24 0.07 0.13 -0.04 2.98 3.38 3i6vA1 TYR 166 HD2 -0.24 0.01 -0.16 -0.04 7.15 6.72 3i6vA1 TYR 166 HE2 -0.16 0.01 -0.07 -0.04 6.85 6.59 3i6vA1 ILE 167 H 0.22 0.50 -0.13 -0.55 8.25 8.29 3i6vA1 ILE 167 HA -0.04 0.01 0.42 -0.75 4.18 3.82 3i6vA1 ILE 167 HB 0.12 0.01 0.02 -0.04 1.89 2.01 3i6vA1 ILE 167 HG12 0.24 0.13 -0.00 -0.04 1.49 1.83 3i6vA1 ILE 167 HG13 0.19 -0.03 -0.14 -0.04 1.21 1.18 3i6vA1 ILE 167 HG23 0.06 0.01 -0.28 -0.04 0.93 0.68 3i6vA1 ILE 167 HD13 -0.16 -0.01 -0.12 -0.04 0.88 0.55 3i6vA1 ALA 168 H 0.05 0.45 -0.23 -0.55 8.40 8.12 3i6vA1 ALA 168 HA 0.00 0.04 0.30 -0.75 4.34 3.93 3i6vA1 ALA 168 HB3 0.02 -0.03 0.05 -0.04 1.41 1.41 3i6vA1 GLU 169 H -0.04 0.35 -0.23 -0.55 8.60 8.13 3i6vA1 GLU 169 HA -0.05 0.03 0.57 -0.75 4.29 4.08 3i6vA1 GLU 169 HB2 -0.04 -0.08 0.09 -0.04 2.09 2.03 3i6vA1 GLU 169 HB3 -0.13 0.05 0.11 -0.04 1.99 1.98 3i6vA1 GLU 169 HG2 -0.11 0.01 -0.13 -0.04 2.34 2.06 3i6vA1 GLU 169 HG3 -0.05 -0.02 0.09 -0.04 2.34 2.31 3i6vA1 SER 170 H -0.16 0.21 -0.38 -0.55 8.46 7.59 3i6vA1 SER 170 HA -0.17 -0.03 0.42 -0.75 4.49 3.96 3i6vA1 SER 170 HB2 -0.16 -0.17 0.16 -0.04 3.95 3.73 3i6vA1 SER 170 HB3 -0.37 0.10 0.13 -0.04 3.93 3.76 3i6vA1 GLY 171 H -0.07 0.00 0.16 -0.55 8.43 7.97 3i6vA1 GLY 171 HA2 -0.03 0.13 0.58 -0.51 4.01 4.18 3i6vA1 GLY 171 HA3 -0.04 -0.10 0.36 -0.51 4.01 3.72 3i6vA1 ALA 172 H -0.03 -0.10 -0.14 -0.55 8.40 7.58 3i6vA1 ALA 172 HA -0.00 0.17 0.28 -0.75 4.34 4.04 3i6vA1 ALA 172 HB3 0.03 0.02 -0.04 -0.04 1.41 1.37 3i6vA1 THR 173 H 0.02 0.69 0.21 -0.55 8.28 8.65 3i6vA1 THR 173 HA 0.01 0.15 0.81 -0.75 4.39 4.61 3i6vA1 THR 173 HB 0.02 -0.07 0.06 -0.04 4.32 4.29 3i6vA1 THR 173 HG23 0.02 -0.02 -0.13 -0.04 1.22 1.05 3i6vA1 LEU 174 H 0.02 0.21 0.06 -0.55 8.37 8.11 3i6vA1 LEU 174 HA 0.06 0.22 0.63 -0.75 4.35 4.50 3i6vA1 LEU 174 HB2 0.04 0.06 -0.20 -0.04 1.64 1.50 3i6vA1 LEU 174 HB3 0.02 0.00 0.07 -0.04 1.64 1.69 3i6vA1 LEU 174 HG 0.01 -0.10 -0.47 -0.04 1.64 1.05 3i6vA1 LEU 174 HD13 0.08 0.02 -0.14 -0.04 0.93 0.84 3i6vA1 LEU 174 HD23 0.03 -0.00 -0.09 -0.04 0.89 0.79 3i6vA1 VAL 175 H 0.07 0.64 0.27 -0.55 8.24 8.67 3i6vA1 VAL 175 HA -0.08 0.14 0.68 -0.75 4.13 4.11 3i6vA1 VAL 175 HB -0.01 0.06 -0.02 -0.04 2.12 2.11 3i6vA1 VAL 175 HG13 0.23 -0.01 -0.13 -0.04 0.97 1.02 3i6vA1 VAL 175 HG23 -0.37 -0.01 -0.10 -0.04 0.95 0.44 3i6vA1 GLU 176 H -0.19 0.18 0.08 -0.55 8.60 8.12 3i6vA1 GLU 176 HA -0.03 0.42 0.84 -0.75 4.29 4.77 3i6vA1 GLU 176 HB2 -0.09 0.02 0.08 -0.04 2.09 2.05 3i6vA1 GLU 176 HB3 -0.03 -0.10 -0.06 -0.04 1.99 1.77 3i6vA1 GLU 176 HG2 0.02 0.04 -0.20 -0.04 2.34 2.17 3i6vA1 GLU 176 HG3 -0.02 0.03 -0.19 -0.04 2.34 2.13 3i6vA1 PHE 177 H 0.13 0.44 0.34 -0.55 8.34 8.70 3i6vA1 PHE 177 HA 0.03 0.20 0.86 -0.75 4.62 4.95 3i6vA1 PHE 177 HB2 0.01 -0.00 -0.08 -0.04 3.15 3.03 3i6vA1 PHE 177 HB3 0.02 -0.13 -0.03 -0.04 3.06 2.87 3i6vA1 PHE 177 HD2 0.03 -0.04 -0.10 -0.04 7.28 7.12 3i6vA1 PHE 177 HE2 0.03 0.03 -0.10 -0.04 7.38 7.29 3i6vA1 PHE 177 HZ 0.03 0.05 -0.14 -0.04 7.32 7.22 3i6vA1 ALA 178 H 0.16 0.21 0.16 -0.55 8.40 8.38 3i6vA1 ALA 178 HA 0.11 0.05 0.38 -0.75 4.34 4.13 3i6vA1 ALA 178 HB3 0.09 0.02 0.11 -0.04 1.41 1.59 3i6vA1 THR 179 H 0.12 0.08 -0.11 -0.55 8.28 7.82 3i6vA1 THR 179 HA -0.01 0.31 1.05 -0.75 4.39 4.99 3i6vA1 THR 179 HB 0.03 0.10 0.13 -0.04 4.32 4.54 3i6vA1 THR 179 HG23 0.07 0.02 -0.11 -0.04 1.22 1.16 3i6vA1 PRO 180 HA -0.14 0.06 0.46 -0.51 4.44 4.31 3i6vA1 PRO 180 HB2 -0.03 0.12 0.17 -0.04 2.28 2.49 3i6vA1 PRO 180 HB3 -0.71 0.02 0.13 -0.04 2.02 1.43 3i6vA1 PRO 180 HG2 -0.20 0.17 0.15 -0.04 2.03 2.11 3i6vA1 PRO 180 HG3 -0.56 -0.00 0.11 -0.04 2.03 1.54 3i6vA1 PRO 180 HD2 -0.02 0.21 0.32 -0.04 3.68 4.14 3i6vA1 PRO 180 HD3 -0.13 0.11 0.29 -0.04 3.65 3.88 3i6vA1 GLU 181 H 0.06 0.21 -0.02 -0.55 8.60 8.30 3i6vA1 GLU 181 HA 0.10 0.12 0.38 -0.75 4.29 4.13 3i6vA1 GLU 181 HB2 0.08 0.07 0.11 -0.04 2.09 2.31 3i6vA1 GLU 181 HB3 0.04 -0.02 0.04 -0.04 1.99 2.01 3i6vA1 GLU 181 HG2 0.02 0.07 -0.01 -0.04 2.34 2.37 3i6vA1 GLU 181 HG3 0.00 -0.02 -0.13 -0.04 2.34 2.15 3i6vA1 GLU 182 H 0.00 0.07 -0.41 -0.55 8.60 7.71 3i6vA1 GLU 182 HA -0.12 0.10 0.42 -0.75 4.29 3.94 3i6vA1 GLU 182 HB2 0.06 -0.02 0.05 -0.04 2.09 2.14 3i6vA1 GLU 182 HB3 -0.08 0.06 -0.04 -0.04 1.99 1.89 3i6vA1 GLU 182 HG2 0.04 0.10 0.01 -0.04 2.34 2.45 3i6vA1 GLU 182 HG3 0.03 -0.02 -0.02 -0.04 2.34 2.29 3i6vA1 THR 183 H -0.09 0.31 -0.25 -0.55 8.28 7.71 3i6vA1 THR 183 HA -0.49 0.07 0.46 -0.75 4.39 3.68 3i6vA1 THR 183 HB 0.04 0.01 -0.14 -0.04 4.32 4.19 3i6vA1 THR 183 HG23 0.13 0.01 -0.16 -0.04 1.22 1.15 3i6vA1 ILE 184 H -0.03 0.34 -0.22 -0.55 8.25 7.80 3i6vA1 ILE 184 HA -0.03 0.07 0.40 -0.75 4.18 3.87 3i6vA1 ILE 184 HB -0.01 0.10 0.11 -0.04 1.89 2.04 3i6vA1 ILE 184 HG12 0.14 0.11 -0.01 -0.04 1.49 1.69 3i6vA1 ILE 184 HG13 -0.01 0.02 -0.06 -0.04 1.21 1.12 3i6vA1 ILE 184 HG23 -0.06 0.01 -0.13 -0.04 0.93 0.71 3i6vA1 ILE 184 HD13 0.05 -0.01 -0.15 -0.04 0.88 0.72 3i6vA1 ALA 185 H -0.10 0.52 -0.07 -0.55 8.40 8.20 3i6vA1 ALA 185 HA -0.06 0.04 0.35 -0.75 4.34 3.91 3i6vA1 ALA 185 HB3 -0.08 0.02 0.06 -0.04 1.41 1.37 3i6vA1 ALA 186 H -0.30 0.42 -0.41 -0.55 8.40 7.56 3i6vA1 ALA 186 HA -0.11 0.00 0.29 -0.75 4.34 3.78 3i6vA1 ALA 186 HB3 -0.38 0.03 -0.02 -0.04 1.41 0.99 3i6vA1 VAL 187 H -0.08 0.33 -0.39 -0.55 8.24 7.56 3i6vA1 VAL 187 HA 0.00 0.23 0.52 -0.75 4.13 4.13 3i6vA1 VAL 187 HB -0.03 0.11 0.10 -0.04 2.12 2.27 3i6vA1 VAL 187 HG13 -0.00 0.02 -0.21 -0.04 0.97 0.73 3i6vA1 VAL 187 HG23 0.03 0.01 -0.21 -0.04 0.95 0.74 3i6vA1 ARG 188 H -0.04 0.52 -0.01 -0.55 8.46 8.38 3i6vA1 ARG 188 HA -0.02 0.09 0.34 -0.75 4.34 3.99 3i6vA1 ARG 188 HB2 -0.04 0.06 0.07 -0.04 1.90 1.95 3i6vA1 ARG 188 HB3 -0.03 -0.01 0.03 -0.04 1.80 1.75 3i6vA1 ARG 188 HG2 -0.03 0.02 0.04 -0.04 1.67 1.67 3i6vA1 ARG 188 HG3 -0.04 0.02 -0.01 -0.04 1.67 1.60 3i6vA1 ARG 188 HD2 -0.04 -0.03 -0.05 -0.04 3.22 3.06 3i6vA1 ARG 188 HD3 -0.03 -0.03 -0.05 -0.04 3.22 3.07 3i6vA1 ASN 189 H -0.03 0.46 -0.27 -0.55 8.53 8.14 3i6vA1 ASN 189 HA -0.01 0.00 0.63 -0.75 4.76 4.62 3i6vA1 ASN 189 HB2 -0.01 0.00 0.05 -0.04 2.88 2.88 3i6vA1 ASN 189 HB3 -0.00 0.00 0.13 -0.04 2.79 2.88 3i6vA1 ASN 189 HD21 -0.02 -0.07 -0.02 -0.04 7.03 6.88 3i6vA1 ASN 189 HD22 -0.02 -0.04 -0.05 -0.04 7.74 7.58 3i6vA1 GLY 190 H -0.00 0.44 -0.50 -0.55 8.43 7.82 3i6vA1 GLY 190 HA2 0.01 0.12 0.31 -0.51 4.01 3.94 3i6vA1 GLY 190 HA3 0.01 0.04 0.37 -0.51 4.01 3.93 3i6vA1 GLU 191 H 0.02 0.10 -0.27 -0.55 8.60 7.90 3i6vA1 GLU 191 HA 0.05 0.07 0.54 -0.75 4.29 4.19 3i6vA1 GLU 191 HB2 0.06 -0.01 0.05 -0.04 2.09 2.15 3i6vA1 GLU 191 HB3 0.05 -0.01 0.09 -0.04 1.99 2.08 3i6vA1 GLU 191 HG2 0.17 0.00 -0.29 -0.04 2.34 2.18 3i6vA1 GLU 191 HG3 0.10 0.00 0.06 -0.04 2.34 2.46 3i6vA1 ALA 192 H 0.04 0.43 -0.17 -0.55 8.40 8.15 3i6vA1 ALA 192 HA 0.08 0.12 0.82 -0.75 4.34 4.60 3i6vA1 ALA 192 HB3 0.11 -0.00 -0.21 -0.04 1.41 1.27 3i6vA1 ASP 193 H 0.06 0.26 0.28 -0.55 8.40 8.45 3i6vA1 ASP 193 HA 0.03 0.05 0.56 -0.75 4.63 4.53 3i6vA1 ASP 193 HB2 0.05 0.14 0.15 -0.04 2.71 3.00 3i6vA1 ASP 193 HB3 0.03 -0.10 0.05 -0.04 2.70 2.64 3i6vA1 ALA 194 H 0.10 0.38 0.12 -0.55 8.40 8.45 3i6vA1 ALA 194 HA 0.09 0.18 0.54 -0.75 4.34 4.40 3i6vA1 ALA 194 HB3 0.18 0.00 -0.12 -0.04 1.41 1.43 3i6vA1 VAL 195 H 0.14 0.61 0.38 -0.55 8.24 8.82 3i6vA1 VAL 195 HA 0.16 0.23 1.00 -0.75 4.13 4.76 3i6vA1 VAL 195 HB 0.06 0.10 -0.06 -0.04 2.12 2.17 3i6vA1 VAL 195 HG13 0.05 0.02 -0.01 -0.04 0.97 0.99 3i6vA1 VAL 195 HG23 0.09 -0.02 -0.28 -0.04 0.95 0.70 3i6vA1 PHE 196 H 0.21 0.64 0.24 -0.55 8.34 8.89 3i6vA1 PHE 196 HA -0.19 0.36 0.98 -0.75 4.62 5.01 3i6vA1 PHE 196 HB2 -0.20 0.02 -0.09 -0.04 3.15 2.84 3i6vA1 PHE 196 HB3 -0.05 -0.02 0.07 -0.04 3.06 3.02 3i6vA1 PHE 196 HD2 -0.69 0.02 -0.21 -0.04 7.28 6.36 3i6vA1 PHE 196 HE2 -0.42 0.02 -0.17 -0.04 7.38 6.77 3i6vA1 PHE 196 HZ -0.78 0.02 -0.13 -0.04 7.32 6.39 3i6vA1 ALA 197 H -0.38 0.64 0.31 -0.55 8.40 8.43 3i6vA1 ALA 197 HA -0.24 0.03 0.80 -0.75 4.34 4.17 3i6vA1 ALA 197 HB3 0.07 0.01 -0.12 -0.04 1.41 1.33 3i6vA1 ASP 198 H -0.04 0.11 0.20 -0.55 8.40 8.12 3i6vA1 ASP 198 HA -0.12 0.20 0.63 -0.75 4.63 4.59 3i6vA1 ASP 198 HB2 -0.01 0.04 0.21 -0.04 2.71 2.92 3i6vA1 ASP 198 HB3 0.20 -0.05 0.21 -0.04 2.70 3.03 3i6vA1 ARG 199 H -0.05 0.76 0.38 -0.55 8.46 8.99 3i6vA1 ARG 199 HA 0.10 0.09 0.30 -0.75 4.34 4.08 3i6vA1 ARG 199 HB2 -0.10 0.00 -0.14 -0.04 1.90 1.62 3i6vA1 ARG 199 HB3 -0.07 -0.01 0.08 -0.04 1.80 1.76 3i6vA1 ARG 199 HG2 -0.08 0.00 -0.16 -0.04 1.67 1.39 3i6vA1 ARG 199 HG3 -0.26 0.00 -0.02 -0.04 1.67 1.35 3i6vA1 ARG 199 HD2 -0.25 0.00 -0.06 -0.04 3.22 2.87 3i6vA1 ARG 199 HD3 -0.15 -0.02 -0.03 -0.04 3.22 2.98 3i6vA1 ASP 200 H 0.06 0.11 -0.06 -0.55 8.40 7.96 3i6vA1 ASP 200 HA 0.08 0.16 0.54 -0.75 4.63 4.65 3i6vA1 ASP 200 HB2 0.06 -0.06 0.08 -0.04 2.71 2.74 3i6vA1 ASP 200 HB3 0.11 0.09 0.09 -0.04 2.70 2.94 3i6vA1 TYR 201 H 0.28 0.03 -0.38 -0.55 8.29 7.66 3i6vA1 TYR 201 HA 0.01 0.22 0.63 -0.75 4.56 4.66 3i6vA1 TYR 201 HB2 0.02 -0.08 0.08 -0.04 3.06 3.04 3i6vA1 TYR 201 HB3 0.11 0.09 0.12 -0.04 2.98 3.27 3i6vA1 TYR 201 HD2 -0.01 0.16 -0.03 -0.04 7.15 7.23 3i6vA1 TYR 201 HE2 0.06 0.00 -0.04 -0.04 6.85 6.83 3i6vA1 LEU 202 H 0.15 0.36 -0.14 -0.55 8.37 8.18 3i6vA1 LEU 202 HA -0.25 0.03 0.33 -0.75 4.35 3.71 3i6vA1 LEU 202 HB2 0.29 0.06 0.01 -0.04 1.64 1.95 3i6vA1 LEU 202 HB3 -0.10 -0.03 -0.10 -0.04 1.64 1.37 3i6vA1 LEU 202 HG 0.18 0.01 -0.14 -0.04 1.64 1.65 3i6vA1 LEU 202 HD13 0.12 -0.02 -0.27 -0.04 0.93 0.72 3i6vA1 LEU 202 HD23 -0.01 -0.01 -0.16 -0.04 0.89 0.67 3i6vA1 VAL 203 H 0.14 0.49 -0.12 -0.55 8.24 8.20 3i6vA1 VAL 203 HA 0.28 -0.03 0.27 -0.75 4.13 3.90 3i6vA1 VAL 203 HB 0.08 0.10 0.14 -0.04 2.12 2.41 3i6vA1 VAL 203 HG13 0.06 -0.00 -0.10 -0.04 0.97 0.89 3i6vA1 VAL 203 HG23 0.15 0.03 0.01 -0.04 0.95 1.10 3i6vA1 PRO 204 HA -0.06 0.04 0.38 -0.51 4.44 4.29 3i6vA1 PRO 204 HB2 -0.12 0.03 -0.07 -0.04 2.28 2.08 3i6vA1 PRO 204 HB3 -0.08 0.01 0.05 -0.04 2.02 1.95 3i6vA1 PRO 204 HG2 -0.08 0.06 0.06 -0.04 2.03 2.03 3i6vA1 PRO 204 HG3 -0.04 0.03 0.06 -0.04 2.03 2.03 3i6vA1 PRO 204 HD2 -0.10 0.34 -0.22 -0.04 3.68 3.66 3i6vA1 PRO 204 HD3 0.00 0.11 0.07 -0.04 3.65 3.79 3i6vA1 ILE 205 H -0.19 0.29 -0.39 -0.55 8.25 7.41 3i6vA1 ILE 205 HA -0.16 0.03 0.43 -0.75 4.18 3.73 3i6vA1 ILE 205 HB -0.29 0.11 0.11 -0.04 1.89 1.78 3i6vA1 ILE 205 HG12 -0.23 -0.04 -0.03 -0.04 1.49 1.14 3i6vA1 ILE 205 HG13 -0.37 0.08 -0.01 -0.04 1.21 0.87 3i6vA1 ILE 205 HG23 -0.18 -0.02 -0.17 -0.04 0.93 0.52 3i6vA1 ILE 205 HD13 -0.69 -0.03 -0.09 -0.04 0.88 0.02 3i6vA1 VAL 206 H -0.22 0.66 -0.04 -0.55 8.24 8.08 3i6vA1 VAL 206 HA -0.20 0.02 0.42 -0.75 4.13 3.62 3i6vA1 VAL 206 HB -0.28 0.13 0.09 -0.04 2.12 2.02 3i6vA1 VAL 206 HG13 -0.16 0.03 -0.13 -0.04 0.97 0.67 3i6vA1 VAL 206 HG23 -0.85 -0.02 -0.18 -0.04 0.95 -0.14 3i6vA1 ALA 207 H -0.08 0.53 -0.10 -0.55 8.40 8.21 3i6vA1 ALA 207 HA -0.04 0.02 0.44 -0.75 4.34 4.00 3i6vA1 ALA 207 HB3 -0.03 0.01 0.10 -0.04 1.41 1.44 3i6vA1 GLU 208 H -0.09 0.38 -0.44 -0.55 8.60 7.91 3i6vA1 GLU 208 HA -0.06 0.03 0.40 -0.75 4.29 3.91 3i6vA1 GLU 208 HB2 -0.09 0.12 0.08 -0.04 2.09 2.17 3i6vA1 GLU 208 HB3 -0.07 -0.08 0.07 -0.04 1.99 1.86 3i6vA1 GLU 208 HG2 -0.07 -0.08 0.01 -0.04 2.34 2.17 3i6vA1 GLU 208 HG3 -0.08 0.10 0.04 -0.04 2.34 2.35 3i6vA1 SER 209 H -0.08 0.39 -0.40 -0.55 8.46 7.83 3i6vA1 SER 209 HA -0.06 0.11 0.39 -0.75 4.49 4.18 3i6vA1 SER 209 HB2 -0.07 -0.07 0.09 -0.04 3.95 3.86 3i6vA1 SER 209 HB3 -0.10 0.20 0.12 -0.04 3.93 4.11 3i6vA1 GLY 210 H -0.04 0.22 -0.41 -0.55 8.43 7.66 3i6vA1 GLY 210 HA2 -0.03 0.04 0.30 -0.51 4.01 3.81 3i6vA1 GLY 210 HA3 -0.03 0.06 0.42 -0.51 4.01 3.95 3i6vA1 GLY 211 H -0.04 0.15 -0.17 -0.55 8.43 7.82 3i6vA1 GLY 211 HA2 -0.03 0.03 0.29 -0.51 4.01 3.79 3i6vA1 GLY 211 HA3 -0.02 0.08 0.43 -0.51 4.01 3.99 3i6vA1 GLU 212 H -0.04 0.48 -0.48 -0.55 8.60 8.02 3i6vA1 GLU 212 HA -0.03 0.11 0.60 -0.75 4.29 4.22 3i6vA1 GLU 212 HB2 -0.04 -0.02 0.06 -0.04 2.09 2.06 3i6vA1 GLU 212 HB3 -0.03 -0.06 0.12 -0.04 1.99 1.98 3i6vA1 GLU 212 HG2 -0.03 0.18 0.04 -0.04 2.34 2.50 3i6vA1 GLU 212 HG3 -0.03 -0.07 0.06 -0.04 2.34 2.26 3i6vA1 LEU 213 H -0.07 0.08 -0.21 -0.55 8.37 7.62 3i6vA1 LEU 213 HA -0.06 0.34 0.85 -0.75 4.35 4.72 3i6vA1 LEU 213 HB2 -0.12 -0.03 -0.04 -0.04 1.64 1.41 3i6vA1 LEU 213 HB3 -0.14 -0.07 -0.11 -0.04 1.64 1.28 3i6vA1 LEU 213 HG -0.07 -0.02 -0.39 -0.04 1.64 1.12 3i6vA1 LEU 213 HD13 -0.09 -0.01 -0.16 -0.04 0.93 0.63 3i6vA1 LEU 213 HD23 -0.05 0.03 -0.18 -0.04 0.89 0.65 3i6vA1 MET 214 H -0.08 0.55 0.27 -0.55 8.47 8.65 3i6vA1 MET 214 HA -0.16 0.07 0.69 -0.75 4.52 4.37 3i6vA1 MET 214 HB2 0.01 0.02 -0.01 -0.04 2.15 2.13 3i6vA1 MET 214 HB3 -0.03 0.10 -0.29 -0.04 2.03 1.78 3i6vA1 MET 214 HG2 -0.01 0.09 -0.26 -0.04 2.63 2.41 3i6vA1 MET 214 HG3 0.02 0.05 -0.41 -0.04 2.56 2.17 3i6vA1 MET 214 HE3 -0.02 0.06 -0.31 -0.04 2.10 1.79 3i6vA1 PHE 215 H -0.03 0.10 0.12 -0.55 8.34 7.98 3i6vA1 PHE 215 HA 0.06 0.24 0.82 -0.75 4.62 4.99 3i6vA1 PHE 215 HB2 0.02 -0.04 0.13 -0.04 3.15 3.22 3i6vA1 PHE 215 HB3 0.04 0.07 -0.01 -0.04 3.06 3.11 3i6vA1 PHE 215 HD2 0.02 0.12 -0.01 -0.04 7.28 7.37 3i6vA1 PHE 215 HE2 -0.01 -0.02 -0.10 -0.04 7.38 7.20 3i6vA1 PHE 215 HZ -0.02 -0.02 -0.20 -0.04 7.32 7.04 3i6vA1 VAL 216 H 0.27 0.52 0.24 -0.55 8.24 8.72 3i6vA1 VAL 216 HA 0.10 0.14 0.74 -0.75 4.13 4.35 3i6vA1 VAL 216 HB 0.04 0.03 0.08 -0.04 2.12 2.23 3i6vA1 VAL 216 HG13 0.05 0.04 -0.24 -0.04 0.97 0.79 3i6vA1 VAL 216 HG23 0.11 -0.02 -0.21 -0.04 0.95 0.79 3i6vA1 GLY 217 H 0.05 0.12 0.14 -0.55 8.43 8.19 3i6vA1 GLY 217 HA2 0.02 0.01 0.34 -0.51 4.01 3.87 3i6vA1 GLY 217 HA3 0.03 0.05 0.43 -0.51 4.01 4.01 3i6vA1 ASP 218 H 0.12 0.14 0.21 -0.55 8.40 8.32 3i6vA1 ASP 218 HA 0.05 0.15 0.89 -0.75 4.63 4.96 3i6vA1 ASP 218 HB2 0.08 0.02 0.07 -0.04 2.71 2.84 3i6vA1 ASP 218 HB3 0.04 0.05 0.10 -0.04 2.70 2.86 3i6vA1 ASP 219 H 0.01 0.08 0.16 -0.55 8.40 8.10 3i6vA1 ASP 219 HA 0.02 0.18 0.72 -0.75 4.63 4.80 3i6vA1 ASP 219 HB2 -0.03 -0.01 0.09 -0.04 2.71 2.72 3i6vA1 ASP 219 HB3 -0.06 -0.05 0.02 -0.04 2.70 2.58 3i6vA1 VAL 220 H -0.02 0.66 0.38 -0.55 8.24 8.71 3i6vA1 VAL 220 HA 0.01 0.22 0.83 -0.75 4.13 4.45 3i6vA1 VAL 220 HB 0.01 -0.13 0.04 -0.04 2.12 1.99 3i6vA1 VAL 220 HG13 -0.27 0.02 -0.13 -0.04 0.97 0.55 3i6vA1 VAL 220 HG23 0.05 0.04 -0.17 -0.04 0.95 0.83 3i6vA1 PRO 221 HA -0.06 0.03 0.59 -0.51 4.44 4.50 3i6vA1 PRO 221 HB2 -0.01 0.03 0.01 -0.04 2.28 2.26 3i6vA1 PRO 221 HB3 -0.03 0.05 -0.01 -0.04 2.02 1.98 3i6vA1 PRO 221 HG2 -0.00 0.06 0.05 -0.04 2.03 2.09 3i6vA1 PRO 221 HG3 -0.02 0.03 -0.02 -0.04 2.03 1.98 3i6vA1 PRO 221 HD2 0.02 0.11 0.19 -0.04 3.68 3.95 3i6vA1 PRO 221 HD3 0.01 0.21 0.15 -0.04 3.65 3.97 3i6vA1 LEU 222 H -0.07 0.31 0.17 -0.55 8.37 8.24 3i6vA1 LEU 222 HA -0.01 0.15 0.79 -0.75 4.35 4.53 3i6vA1 LEU 222 HB2 -0.09 -0.04 0.01 -0.04 1.64 1.48 3i6vA1 LEU 222 HB3 -0.02 -0.09 -0.07 -0.04 1.64 1.42 3i6vA1 LEU 222 HG -0.10 0.05 -0.47 -0.04 1.64 1.08 3i6vA1 LEU 222 HD13 -0.01 -0.02 -0.20 -0.04 0.93 0.65 3i6vA1 LEU 222 HD23 0.13 0.03 0.02 -0.04 0.89 1.04 3i6vA1 GLY 223 H -0.01 0.14 0.08 -0.55 8.43 8.09 3i6vA1 GLY 223 HA2 -0.04 0.04 0.35 -0.51 4.01 3.85 3i6vA1 GLY 223 HA3 -0.06 0.02 0.24 -0.51 4.01 3.71 3i6vA1 GLY 224 H -0.12 0.38 0.21 -0.55 8.43 8.36 3i6vA1 GLY 224 HA2 -0.06 0.13 0.43 -0.51 4.01 3.99 3i6vA1 GLY 224 HA3 -0.10 0.05 0.42 -0.51 4.01 3.86 3i6vA1 GLY 225 H -0.09 0.10 -0.29 -0.55 8.43 7.60 3i6vA1 GLY 225 HA2 -0.10 0.00 0.18 -0.51 4.01 3.58 3i6vA1 GLY 225 HA3 -0.08 0.27 0.79 -0.51 4.01 4.48 3i6vA1 VAL 226 H -0.17 0.26 0.08 -0.55 8.24 7.86 3i6vA1 VAL 226 HA -0.15 0.22 0.43 -0.75 4.13 3.87 3i6vA1 VAL 226 HB -0.31 -0.03 0.06 -0.04 2.12 1.80 3i6vA1 VAL 226 HG13 -0.13 -0.01 -0.22 -0.04 0.97 0.57 3i6vA1 VAL 226 HG23 -0.08 0.01 -0.22 -0.04 0.95 0.62 3i6vA1 GLY 227 H -0.05 0.62 0.25 -0.55 8.43 8.71 3i6vA1 GLY 227 HA2 -0.04 0.11 0.68 -0.51 4.01 4.24 3i6vA1 GLY 227 HA3 0.09 0.17 0.12 -0.51 4.01 3.88 3i6vA1 MET 228 H 0.33 0.20 0.13 -0.55 8.47 8.58 3i6vA1 MET 228 HA 0.24 0.22 0.88 -0.75 4.52 5.10 3i6vA1 MET 228 HB2 0.03 -0.06 0.08 -0.04 2.15 2.16 3i6vA1 MET 228 HB3 -0.11 0.08 -0.00 -0.04 2.03 1.96 3i6vA1 MET 228 HG2 -0.04 -0.03 0.02 -0.04 2.63 2.53 3i6vA1 MET 228 HG3 0.16 -0.05 -0.00 -0.04 2.56 2.63 3i6vA1 MET 228 HE3 -1.12 0.01 -0.09 -0.04 2.10 0.85 3i6vA1 GLY 229 H 0.03 0.45 0.40 -0.55 8.43 8.76 3i6vA1 GLY 229 HA2 -0.38 0.32 0.84 -0.51 4.01 4.28 3i6vA1 GLY 229 HA3 -0.27 -0.04 0.30 -0.51 4.01 3.49 3i6vA1 LEU 230 H -0.20 0.73 0.36 -0.55 8.37 8.71 3i6vA1 LEU 230 HA -0.08 0.17 0.69 -0.75 4.35 4.37 3i6vA1 LEU 230 HB2 -0.04 0.01 -0.06 -0.04 1.64 1.51 3i6vA1 LEU 230 HB3 -0.02 -0.00 0.13 -0.04 1.64 1.71 3i6vA1 LEU 230 HG -0.07 0.11 0.01 -0.04 1.64 1.65 3i6vA1 LEU 230 HD13 -0.02 -0.04 -0.33 -0.04 0.93 0.50 3i6vA1 LEU 230 HD23 0.09 0.01 -0.08 -0.04 0.89 0.86 3i6vA1 ARG 231 H -0.06 0.23 0.16 -0.55 8.46 8.23 3i6vA1 ARG 231 HA -0.09 0.13 0.44 -0.75 4.34 4.06 3i6vA1 ARG 231 HB2 -0.05 -0.01 0.11 -0.04 1.90 1.91 3i6vA1 ARG 231 HB3 -0.06 -0.10 0.10 -0.04 1.80 1.70 3i6vA1 ARG 231 HG2 -0.09 -0.00 -0.00 -0.04 1.67 1.53 3i6vA1 ARG 231 HG3 -0.09 0.02 -0.01 -0.04 1.67 1.55 3i6vA1 ARG 231 HD2 -0.06 -0.06 0.06 -0.04 3.22 3.11 3i6vA1 ARG 231 HD3 -0.09 0.21 0.08 -0.04 3.22 3.38 3i6vA1 GLU 232 H -0.06 0.28 0.22 -0.55 8.60 8.49 3i6vA1 GLU 232 HA -0.03 0.10 0.39 -0.75 4.29 3.99 3i6vA1 GLU 232 HB2 -0.03 0.02 0.05 -0.04 2.09 2.09 3i6vA1 GLU 232 HB3 -0.02 0.02 0.04 -0.04 1.99 1.98 3i6vA1 GLU 232 HG2 -0.04 0.00 -0.31 -0.04 2.34 1.95 3i6vA1 GLU 232 HG3 -0.06 -0.03 -0.08 -0.04 2.34 2.13 3i6vA1 SER 233 H -0.04 0.08 -0.31 -0.55 8.46 7.64 3i6vA1 SER 233 HA -0.02 0.17 0.67 -0.75 4.49 4.56 3i6vA1 SER 233 HB2 -0.02 0.02 0.16 -0.04 3.95 4.07 3i6vA1 SER 233 HB3 -0.02 0.03 0.06 -0.04 3.93 3.95 3i6vA1 ASP 234 H -0.02 0.48 -0.55 -0.55 8.40 7.76 3i6vA1 ASP 234 HA -0.01 0.24 0.99 -0.75 4.63 5.10 3i6vA1 ASP 234 HB2 -0.02 0.07 0.10 -0.04 2.71 2.82 3i6vA1 ASP 234 HB3 0.01 -0.09 0.23 -0.04 2.70 2.81 3i6vA1 GLY 235 H -0.00 0.28 -0.30 -0.55 8.43 7.86 3i6vA1 GLY 235 HA2 0.02 0.08 0.24 -0.51 4.01 3.83 3i6vA1 GLY 235 HA3 0.01 0.12 0.25 -0.51 4.01 3.87 3i6vA1 GLU 236 H 0.00 0.13 -0.21 -0.55 8.60 7.98 3i6vA1 GLU 236 HA -0.00 0.11 0.45 -0.75 4.29 4.09 3i6vA1 GLU 236 HB2 -0.01 0.03 0.08 -0.04 2.09 2.16 3i6vA1 GLU 236 HB3 -0.01 -0.02 0.09 -0.04 1.99 2.01 3i6vA1 GLU 236 HG2 -0.02 0.03 -0.17 -0.04 2.34 2.13 3i6vA1 GLU 236 HG3 -0.02 -0.00 0.03 -0.04 2.34 2.31 3i6vA1 LEU 237 H 0.01 0.11 -0.11 -0.55 8.37 7.84 3i6vA1 LEU 237 HA -0.03 0.08 0.47 -0.75 4.35 4.11 3i6vA1 LEU 237 HB2 0.02 0.01 0.10 -0.04 1.64 1.73 3i6vA1 LEU 237 HB3 0.06 0.11 0.11 -0.04 1.64 1.88 3i6vA1 LEU 237 HG 0.33 -0.03 -0.16 -0.04 1.64 1.75 3i6vA1 LEU 237 HD13 -0.02 -0.00 0.01 -0.04 0.93 0.87 3i6vA1 LEU 237 HD23 0.10 0.01 -0.01 -0.04 0.89 0.94 3i6vA1 ARG 238 H 0.06 0.50 -0.24 -0.55 8.46 8.23 3i6vA1 ARG 238 HA 0.20 -0.00 0.33 -0.75 4.34 4.11 3i6vA1 ARG 238 HB2 0.05 0.03 -0.06 -0.04 1.90 1.88 3i6vA1 ARG 238 HB3 0.05 0.08 0.03 -0.04 1.80 1.92 3i6vA1 ARG 238 HG2 0.07 -0.00 -0.26 -0.04 1.67 1.44 3i6vA1 ARG 238 HG3 0.09 -0.10 -0.14 -0.04 1.67 1.48 3i6vA1 ARG 238 HD2 0.07 0.24 -0.36 -0.04 3.22 3.12 3i6vA1 ARG 238 HD3 0.03 -0.01 -0.40 -0.04 3.22 2.80 3i6vA1 GLY 239 H 0.04 0.55 -0.19 -0.55 8.43 8.28 3i6vA1 GLY 239 HA2 0.04 -0.02 0.45 -0.51 4.01 3.96 3i6vA1 GLY 239 HA3 0.01 0.10 0.33 -0.51 4.01 3.94 3i6vA1 LYS 240 H -0.03 0.46 -0.14 -0.55 8.42 8.16 3i6vA1 LYS 240 HA -0.09 0.03 0.51 -0.75 4.32 4.02 3i6vA1 LYS 240 HB2 -0.23 0.10 0.19 -0.04 1.87 1.89 3i6vA1 LYS 240 HB3 -0.32 -0.00 0.03 -0.04 1.79 1.46 3i6vA1 LYS 240 HG2 -0.11 0.05 0.07 -0.04 1.46 1.42 3i6vA1 LYS 240 HG3 -0.08 -0.01 0.05 -0.04 1.46 1.38 3i6vA1 LYS 240 HD2 -0.11 -0.08 -0.05 -0.04 1.69 1.41 3i6vA1 LYS 240 HD3 -0.16 0.06 -0.01 -0.04 1.68 1.53 3i6vA1 LYS 240 HE2 -0.07 0.04 -0.00 -0.04 2.99 2.92 3i6vA1 LYS 240 HE3 -0.05 -0.07 -0.06 -0.04 2.99 2.77 3i6vA1 PHE 241 H 0.03 0.54 -0.11 -0.55 8.34 8.24 3i6vA1 PHE 241 HA -0.01 0.05 0.45 -0.75 4.62 4.36 3i6vA1 PHE 241 HB2 0.01 0.11 0.13 -0.04 3.15 3.36 3i6vA1 PHE 241 HB3 0.02 -0.09 -0.02 -0.04 3.06 2.94 3i6vA1 PHE 241 HD2 -0.03 0.04 -0.08 -0.04 7.28 7.17 3i6vA1 PHE 241 HE2 -0.07 -0.02 -0.14 -0.04 7.38 7.12 3i6vA1 PHE 241 HZ -0.11 -0.02 -0.13 -0.04 7.32 7.02 3i6vA1 ASP 242 H 0.13 0.65 -0.10 -0.55 8.40 8.53 3i6vA1 ASP 242 HA 0.11 -0.04 0.52 -0.75 4.63 4.46 3i6vA1 ASP 242 HB2 0.07 0.14 0.22 -0.04 2.71 3.10 3i6vA1 ASP 242 HB3 0.05 -0.01 -0.00 -0.04 2.70 2.70 3i6vA1 ALA 243 H 0.02 0.66 -0.09 -0.55 8.40 8.44 3i6vA1 ALA 243 HA 0.01 -0.02 0.49 -0.75 4.34 4.06 3i6vA1 ALA 243 HB3 -0.01 0.03 0.12 -0.04 1.41 1.51 3i6vA1 ALA 244 H 0.00 0.58 -0.16 -0.55 8.40 8.27 3i6vA1 ALA 244 HA 0.00 0.03 0.48 -0.75 4.34 4.10 3i6vA1 ALA 244 HB3 0.01 0.01 0.10 -0.04 1.41 1.48 3i6vA1 ILE 245 H 0.08 0.65 -0.05 -0.55 8.25 8.38 3i6vA1 ILE 245 HA 0.06 -0.03 0.43 -0.75 4.18 3.88 3i6vA1 ILE 245 HB 0.08 0.08 0.16 -0.04 1.89 2.17 3i6vA1 ILE 245 HG12 0.11 -0.09 -0.00 -0.04 1.49 1.47 3i6vA1 ILE 245 HG13 0.14 0.12 0.08 -0.04 1.21 1.51 3i6vA1 ILE 245 HG23 0.05 0.00 -0.14 -0.04 0.93 0.81 3i6vA1 ILE 245 HD13 0.19 -0.01 -0.10 -0.04 0.88 0.91 3i6vA1 THR 246 H 0.02 0.66 -0.08 -0.55 8.28 8.33 3i6vA1 THR 246 HA -0.03 -0.02 0.47 -0.75 4.39 4.06 3i6vA1 THR 246 HB 0.01 0.13 0.20 -0.04 4.32 4.61 3i6vA1 THR 246 HG23 -0.00 -0.02 -0.07 -0.04 1.22 1.09 3i6vA1 SER 247 H 0.01 0.57 -0.11 -0.55 8.46 8.38 3i6vA1 SER 247 HA 0.01 -0.01 0.47 -0.75 4.49 4.20 3i6vA1 SER 247 HB2 0.01 -0.06 0.10 -0.04 3.95 3.96 3i6vA1 SER 247 HB3 0.00 0.12 0.17 -0.04 3.93 4.18 3i6vA1 MET 248 H 0.02 0.51 -0.23 -0.55 8.47 8.22 3i6vA1 MET 248 HA 0.04 0.01 0.51 -0.75 4.52 4.32 3i6vA1 MET 248 HB2 0.04 0.17 0.13 -0.04 2.15 2.45 3i6vA1 MET 248 HB3 0.07 -0.20 0.02 -0.04 2.03 1.87 3i6vA1 MET 248 HG2 0.04 -0.05 -0.04 -0.04 2.63 2.54 3i6vA1 MET 248 HG3 0.03 0.28 0.03 -0.04 2.56 2.86 3i6vA1 MET 248 HE3 0.06 -0.03 -0.12 -0.04 2.10 1.97 3i6vA1 LYS 249 H -0.01 0.56 -0.09 -0.55 8.42 8.32 3i6vA1 LYS 249 HA 0.01 -0.07 0.67 -0.75 4.32 4.17 3i6vA1 LYS 249 HB2 -0.08 0.16 0.22 -0.04 1.87 2.13 3i6vA1 LYS 249 HB3 -0.10 -0.04 0.05 -0.04 1.79 1.66 3i6vA1 LYS 249 HG2 -0.46 -0.10 0.02 -0.04 1.46 0.87 3i6vA1 LYS 249 HG3 -0.18 0.17 0.03 -0.04 1.46 1.44 3i6vA1 LYS 249 HD2 -0.23 -0.00 -0.03 -0.04 1.69 1.38 3i6vA1 LYS 249 HD3 -0.61 -0.06 -0.02 -0.04 1.68 0.94 3i6vA1 LYS 249 HE2 -1.37 -0.08 -0.12 -0.04 2.99 1.39 3i6vA1 LYS 249 HE3 -0.26 0.02 -0.06 -0.04 2.99 2.65 3i6vA1 GLU 250 H 0.00 0.52 -0.05 -0.55 8.60 8.53 3i6vA1 GLU 250 HA 0.02 0.05 0.39 -0.75 4.29 4.00 3i6vA1 GLU 250 HB2 0.01 0.07 0.17 -0.04 2.09 2.30 3i6vA1 GLU 250 HB3 0.01 -0.02 0.04 -0.04 1.99 1.98 3i6vA1 GLU 250 HG2 0.01 -0.03 0.04 -0.04 2.34 2.31 3i6vA1 GLU 250 HG3 0.00 0.03 0.03 -0.04 2.34 2.37 3i6vA1 ASP 251 H 0.03 0.31 -0.15 -0.55 8.40 8.04 3i6vA1 ASP 251 HA 0.03 0.20 0.79 -0.75 4.63 4.90 3i6vA1 ASP 251 HB2 0.03 -0.02 0.17 -0.04 2.71 2.85 3i6vA1 ASP 251 HB3 0.02 0.03 0.08 -0.04 2.70 2.80 3i6vA1 GLY 252 H 0.05 0.29 -0.34 -0.55 8.43 7.89 3i6vA1 GLY 252 HA2 0.08 0.03 0.35 -0.51 4.01 3.95 3i6vA1 GLY 252 HA3 0.06 0.14 0.39 -0.51 4.01 4.09 3i6vA1 THR 253 H 0.06 0.17 -0.27 -0.55 8.28 7.70 3i6vA1 THR 253 HA 0.08 0.09 0.46 -0.75 4.39 4.27 3i6vA1 THR 253 HB 0.07 -0.02 0.04 -0.04 4.32 4.37 3i6vA1 THR 253 HG23 0.05 0.04 -0.01 -0.04 1.22 1.25 3i6vA1 LEU 254 H 0.11 0.49 -0.10 -0.55 8.37 8.33 3i6vA1 LEU 254 HA 0.20 0.07 0.52 -0.75 4.35 4.38 3i6vA1 LEU 254 HB2 0.12 -0.02 -0.08 -0.04 1.64 1.63 3i6vA1 LEU 254 HB3 0.16 0.02 -0.06 -0.04 1.64 1.72 3i6vA1 LEU 254 HG 0.40 -0.01 -0.17 -0.04 1.64 1.82 3i6vA1 LEU 254 HD13 0.38 0.01 0.06 -0.04 0.93 1.34 3i6vA1 LEU 254 HD23 0.12 0.03 -0.01 -0.04 0.89 0.99 3i6vA1 ASN 255 H 0.17 0.16 -0.12 -0.55 8.53 8.20 3i6vA1 ASN 255 HA 0.19 0.03 0.44 -0.75 4.76 4.67 3i6vA1 ASN 255 HB2 0.12 0.15 0.14 -0.04 2.88 3.24 3i6vA1 ASN 255 HB3 0.10 0.04 -0.01 -0.04 2.79 2.89 3i6vA1 ASN 255 HD21 0.13 0.31 0.05 -0.04 7.03 7.48 3i6vA1 ASN 255 HD22 0.09 0.03 0.05 -0.04 7.74 7.87 3i6vA1 THR 256 H 0.13 0.39 -0.27 -0.55 8.28 7.98 3i6vA1 THR 256 HA 0.10 0.04 0.40 -0.75 4.39 4.17 3i6vA1 THR 256 HB 0.10 0.09 0.12 -0.04 4.32 4.59 3i6vA1 THR 256 HG23 0.06 -0.02 -0.06 -0.04 1.22 1.17 3i6vA1 MET 257 H 0.21 0.53 -0.10 -0.55 8.47 8.56 3i6vA1 MET 257 HA 0.33 -0.02 0.47 -0.75 4.52 4.55 3i6vA1 MET 257 HB2 0.21 0.10 0.17 -0.04 2.15 2.59 3i6vA1 MET 257 HB3 0.38 0.09 0.17 -0.04 2.03 2.62 3i6vA1 MET 257 HG2 0.41 -0.05 -0.03 -0.04 2.63 2.92 3i6vA1 MET 257 HG3 0.36 -0.04 0.06 -0.04 2.56 2.91 3i6vA1 MET 257 HE3 0.05 0.03 -0.08 -0.04 2.10 2.07 3i6vA1 ILE 258 H 0.35 0.61 -0.18 -0.55 8.25 8.48 3i6vA1 ILE 258 HA 0.34 -0.06 0.33 -0.75 4.18 4.03 3i6vA1 ILE 258 HB 0.17 0.11 0.14 -0.04 1.89 2.28 3i6vA1 ILE 258 HG12 0.09 -0.11 0.05 -0.04 1.49 1.47 3i6vA1 ILE 258 HG13 0.42 0.15 0.06 -0.04 1.21 1.80 3i6vA1 ILE 258 HG23 0.02 0.03 -0.17 -0.04 0.93 0.76 3i6vA1 ILE 258 HD13 0.19 0.04 0.01 -0.04 0.88 1.07 3i6vA1 LYS 259 H 0.16 0.60 -0.09 -0.55 8.42 8.54 3i6vA1 LYS 259 HA 0.09 0.19 0.36 -0.75 4.32 4.21 3i6vA1 LYS 259 HB2 0.07 0.06 0.12 -0.04 1.87 2.08 3i6vA1 LYS 259 HB3 0.04 -0.11 -0.12 -0.04 1.79 1.56 3i6vA1 LYS 259 HG2 0.04 0.09 -0.01 -0.04 1.46 1.54 3i6vA1 LYS 259 HG3 0.07 0.02 -0.01 -0.04 1.46 1.50 3i6vA1 LYS 259 HD2 0.05 -0.04 -0.07 -0.04 1.69 1.60 3i6vA1 LYS 259 HD3 0.03 -0.06 0.00 -0.04 1.68 1.61 3i6vA1 LYS 259 HE2 0.02 0.07 0.02 -0.04 2.99 3.05 3i6vA1 LYS 259 HE3 0.03 0.04 -0.04 -0.04 2.99 2.98 3i6vA1 LYS 260 H 0.12 0.68 -0.11 -0.55 8.42 8.56 3i6vA1 LYS 260 HA -0.09 -0.03 0.36 -0.75 4.32 3.81 3i6vA1 LYS 260 HB2 0.01 0.03 0.11 -0.04 1.87 1.97 3i6vA1 LYS 260 HB3 0.12 0.10 0.19 -0.04 1.79 2.16 3i6vA1 LYS 260 HG2 -0.69 -0.01 -0.18 -0.04 1.46 0.53 3i6vA1 LYS 260 HG3 -0.24 -0.03 0.03 -0.04 1.46 1.17 3i6vA1 LYS 260 HD2 -0.04 -0.00 -0.01 -0.04 1.69 1.59 3i6vA1 LYS 260 HD3 0.04 -0.01 0.00 -0.04 1.68 1.67 3i6vA1 LYS 260 HE2 -0.66 -0.03 -0.05 -0.04 2.99 2.21 3i6vA1 LYS 260 HE3 -0.25 0.00 -0.02 -0.04 2.99 2.68 3i6vA1 TRP 261 H 0.29 0.47 -0.18 -0.55 7.97 8.00 3i6vA1 TRP 261 HA -0.18 0.11 0.61 -0.75 4.62 4.41 3i6vA1 TRP 261 HB2 -0.26 0.10 0.13 -0.04 3.23 3.16 3i6vA1 TRP 261 HB3 -0.67 -0.10 0.05 -0.04 3.23 2.48 3i6vA1 TRP 261 HD1 0.27 0.28 0.11 -0.04 7.22 7.84 3i6vA1 TRP 261 HE1 0.03 -0.00 -0.01 -0.04 10.20 10.18 3i6vA1 TRP 261 HE3 -0.14 0.04 0.09 -0.04 7.59 7.54 3i6vA1 TRP 261 HZ2 -0.03 0.02 -0.07 -0.04 7.44 7.32 3i6vA1 TRP 261 HZ3 0.17 -0.01 0.01 -0.04 7.13 7.26 3i6vA1 TRP 261 HH2 0.04 -0.06 -0.01 -0.04 7.19 7.12 3i6vA1 PHE 262 H 0.12 0.67 0.08 -0.55 8.34 8.66 3i6vA1 PHE 262 HA -0.05 0.13 0.90 -0.75 4.62 4.84 3i6vA1 PHE 262 HB2 -0.10 0.18 0.09 -0.04 3.15 3.27 3i6vA1 PHE 262 HB3 -0.12 -0.11 0.15 -0.04 3.06 2.94 3i6vA1 PHE 262 HD2 -0.30 0.11 0.08 -0.04 7.28 7.13 3i6vA1 PHE 262 HE2 -1.56 -0.05 -0.06 -0.04 7.38 5.67 3i6vA1 PHE 262 HZ -0.98 -0.14 -0.07 -0.04 7.32 6.09 3i6vA1 GLY 263 H 0.04 0.52 0.00 -0.55 8.43 8.45 3i6vA1 GLY 263 HA2 -0.01 0.05 0.34 -0.51 4.01 3.89 3i6vA1 GLY 263 HA3 0.02 0.10 0.73 -0.51 4.01 4.35 3i6vA1 GLU 264 H -0.00 0.15 0.15 -0.55 8.60 8.34 3i6vA1 GLU 264 HA 0.01 0.09 0.34 -0.75 4.29 3.97 3i6vA1 GLU 264 HB2 -0.00 -0.03 0.11 -0.04 2.09 2.12 3i6vA1 GLU 264 HB3 -0.00 0.04 0.04 -0.04 1.99 2.03 3i6vA1 GLU 264 HG2 -0.01 -0.01 0.07 -0.04 2.34 2.35 3i6vA1 GLU 264 HG3 -0.01 0.01 0.04 -0.04 2.34 2.34 3i6vA1 ASP 265 H 0.00 0.02 -0.33 -0.55 8.40 7.54 3i6vA1 ASP 265 HA -0.01 0.21 0.70 -0.75 4.63 4.78 3i6vA1 ASP 265 HB2 -0.01 -0.03 0.01 -0.04 2.71 2.65 3i6vA1 ASP 265 HB3 -0.02 -0.00 0.08 -0.04 2.70 2.71 3i6vA1 ALA 266 H 0.01 0.41 -0.41 -0.55 8.40 7.87 3i6vA1 ALA 266 HA -0.04 -0.08 0.34 -0.75 4.34 3.82 3i6vA1 ALA 266 HB3 0.02 0.02 -0.14 -0.04 1.41 1.27 3i6vA1 ALA 267 H -0.11 0.01 0.14 -0.55 8.40 7.90 3i6vA1 ALA 267 HA -0.09 0.07 0.56 -0.75 4.34 4.12 3i6vA1 ALA 267 HB3 -0.14 -0.00 0.09 -0.04 1.41 1.31 3i6vA1 VAL 268 H -0.09 0.15 0.19 -0.55 8.24 7.94 3i6vA1 VAL 268 HA -0.19 0.17 0.81 -0.75 4.13 4.17 3i6vA1 VAL 268 HB 0.05 -0.14 0.14 -0.04 2.12 2.13 3i6vA1 VAL 268 HG13 0.03 0.05 -0.21 -0.04 0.97 0.80 3i6vA1 VAL 268 HG23 0.00 0.02 -0.04 -0.04 0.95 0.90 3i6vA1 TYR 269 H 0.14 0.10 0.03 -0.55 8.29 8.01 3i6vA1 TYR 269 HA 0.02 0.20 0.44 -0.75 4.56 4.47 3i6vA1 TYR 269 HB2 0.05 -0.02 0.10 -0.04 3.06 3.16 3i6vA1 TYR 269 HB3 0.04 0.05 0.05 -0.04 2.98 3.08 3i6vA1 TYR 269 HD2 0.05 -0.02 -0.07 -0.04 7.15 7.07 3i6vA1 TYR 269 HE2 0.07 0.09 -0.25 -0.04 6.85 6.73