============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TYR 39 0.840 24.112 26.097 36.256 -99.200 -91.000 PHE 40 1.000 20.652 19.247 28.915 -99.200 -91.000 HIS 51 0.900 39.325 -1.506 27.835 -99.200 -91.000 PHE 65 1.000 21.097 12.916 15.789 -99.200 -91.000 TRP 74 1.040 22.209 22.717 14.771 -99.200 -91.000 TRP6 74 1.020 21.746 20.677 15.854 -99.200 -91.000 PHE 79 1.000 24.994 22.002 21.183 -99.200 -91.000 HIS 84 0.900 18.281 14.325 28.499 -99.200 -91.000 PHE 85 1.000 16.163 12.436 24.570 -99.200 -91.000 HIS 106 0.900 10.024 22.294 11.515 -99.200 -91.000 HIS 107 0.900 12.771 28.404 15.326 -99.200 -91.000 TYR 128 0.840 3.474 -5.287 7.634 -99.200 -91.000 HIS 138 0.900 -8.351 -17.424 4.939 -99.200 -91.000 HIS 148 0.900 -4.762 -11.406 -7.888 -99.200 -91.000 TYR 160 0.840 -7.460 -1.055 9.423 -99.200 -91.000 TYR 162 0.840 -10.408 4.832 12.667 -99.200 -91.000 PHE 168 1.000 -10.341 3.572 7.066 -99.200 -91.000 TYR 174 0.840 -8.574 6.903 3.225 -99.200 -91.000 PHE 200 1.000 0.434 -2.928 4.160 -99.200 -91.000 TYR 218 0.840 2.540 -16.885 -0.702 -99.200 -91.000 TYR 220 0.840 -2.522 -28.026 4.197 -99.200 -91.000 PHE 248 1.000 10.097 6.673 16.166 -99.200 -91.000 PHE 258 1.000 15.566 18.163 26.040 -99.200 -91.000 TYR 262 0.840 15.939 23.963 26.825 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r6fA1 GLY 28 HA2 0.00 0.05 0.22 -0.51 4.01 3.77 1r6fA1 GLY 28 HA3 -0.00 -0.02 0.24 -0.51 4.01 3.72 1r6fA1 SER 29 H -0.00 0.18 0.12 -0.55 8.46 8.20 1r6fA1 SER 29 HA -0.01 0.08 0.37 -0.75 4.49 4.18 1r6fA1 SER 29 HB2 -0.01 0.04 0.11 -0.04 3.95 4.05 1r6fA1 SER 29 HB3 -0.01 0.01 0.16 -0.04 3.93 4.06 1r6fA1 SER 30 H -0.00 0.17 -0.46 -0.55 8.46 7.62 1r6fA1 SER 30 HA -0.00 0.05 0.31 -0.75 4.49 4.09 1r6fA1 SER 30 HB2 -0.00 -0.01 0.04 -0.04 3.95 3.93 1r6fA1 SER 30 HB3 -0.00 0.08 0.03 -0.04 3.93 4.00 1r6fA1 VAL 31 H 0.00 0.32 -0.08 -0.55 8.24 7.93 1r6fA1 VAL 31 HA 0.00 0.07 0.48 -0.75 4.13 3.93 1r6fA1 VAL 31 HB 0.01 0.08 0.10 -0.04 2.12 2.27 1r6fA1 VAL 31 HG13 0.01 0.01 -0.03 -0.04 0.97 0.92 1r6fA1 VAL 31 HG23 0.00 0.02 0.05 -0.04 0.95 0.98 1r6fA1 LEU 32 H 0.01 0.29 -0.22 -0.55 8.37 7.90 1r6fA1 LEU 32 HA 0.02 0.04 0.33 -0.75 4.35 3.98 1r6fA1 LEU 32 HB2 0.00 0.14 0.11 -0.04 1.64 1.85 1r6fA1 LEU 32 HB3 0.00 -0.04 -0.02 -0.04 1.64 1.54 1r6fA1 LEU 32 HG 0.01 0.05 -0.02 -0.04 1.64 1.63 1r6fA1 LEU 32 HD13 0.00 -0.02 -0.01 -0.04 0.93 0.86 1r6fA1 LEU 32 HD23 0.03 0.01 -0.12 -0.04 0.89 0.77 1r6fA1 GLU 33 H 0.00 0.45 -0.10 -0.55 8.60 8.40 1r6fA1 GLU 33 HA -0.00 -0.00 0.50 -0.75 4.29 4.03 1r6fA1 GLU 33 HB2 -0.00 0.12 0.12 -0.04 2.09 2.29 1r6fA1 GLU 33 HB3 -0.00 -0.04 0.02 -0.04 1.99 1.93 1r6fA1 GLU 33 HG2 -0.01 0.34 0.06 -0.04 2.34 2.69 1r6fA1 GLU 33 HG3 -0.01 -0.07 -0.06 -0.04 2.34 2.17 1r6fA1 GLU 34 H 0.00 0.55 -0.20 -0.55 8.60 8.41 1r6fA1 GLU 34 HA 0.00 -0.01 0.41 -0.75 4.29 3.93 1r6fA1 GLU 34 HB2 0.00 0.14 0.26 -0.04 2.09 2.46 1r6fA1 GLU 34 HB3 0.00 -0.03 -0.01 -0.04 1.99 1.92 1r6fA1 GLU 34 HG2 0.00 -0.04 0.04 -0.04 2.34 2.30 1r6fA1 GLU 34 HG3 0.00 -0.00 0.04 -0.04 2.34 2.34 1r6fA1 LEU 35 H 0.01 0.42 -0.14 -0.55 8.37 8.11 1r6fA1 LEU 35 HA 0.01 0.07 0.40 -0.75 4.35 4.08 1r6fA1 LEU 35 HB2 0.03 0.03 0.09 -0.04 1.64 1.76 1r6fA1 LEU 35 HB3 0.03 -0.04 -0.02 -0.04 1.64 1.56 1r6fA1 LEU 35 HG 0.01 0.13 0.01 -0.04 1.64 1.75 1r6fA1 LEU 35 HD13 0.01 -0.02 -0.10 -0.04 0.93 0.78 1r6fA1 LEU 35 HD23 -0.03 -0.01 -0.05 -0.04 0.89 0.77 1r6fA1 VAL 36 H 0.03 0.56 -0.08 -0.55 8.24 8.20 1r6fA1 VAL 36 HA 0.03 0.00 0.36 -0.75 4.13 3.77 1r6fA1 VAL 36 HB 0.01 0.26 0.24 -0.04 2.12 2.59 1r6fA1 VAL 36 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.82 1r6fA1 VAL 36 HG23 0.00 -0.01 -0.03 -0.04 0.95 0.86 1r6fA1 GLN 37 H 0.00 0.57 -0.16 -0.55 8.47 8.34 1r6fA1 GLN 37 HA -0.01 -0.03 0.39 -0.75 4.36 3.96 1r6fA1 GLN 37 HB2 -0.00 0.27 0.17 -0.04 2.15 2.55 1r6fA1 GLN 37 HB3 -0.00 0.04 -0.02 -0.04 2.02 2.00 1r6fA1 GLN 37 HG2 -0.01 -0.04 0.05 -0.04 2.40 2.36 1r6fA1 GLN 37 HG3 -0.01 -0.02 0.01 -0.04 2.39 2.33 1r6fA1 GLN 37 HE21 -0.01 0.01 0.02 -0.04 6.97 6.95 1r6fA1 GLN 37 HE22 -0.01 -0.02 0.03 -0.04 7.69 7.65 1r6fA1 LEU 38 H 0.01 0.30 -0.81 -0.55 8.37 7.33 1r6fA1 LEU 38 HA -0.01 -0.05 0.31 -0.75 4.35 3.85 1r6fA1 LEU 38 HB2 0.02 0.24 0.25 -0.04 1.64 2.11 1r6fA1 LEU 38 HB3 0.03 -0.05 -0.02 -0.04 1.64 1.56 1r6fA1 LEU 38 HG -0.01 -0.05 0.04 -0.04 1.64 1.58 1r6fA1 LEU 38 HD13 -0.00 0.01 -0.01 -0.04 0.93 0.89 1r6fA1 LEU 38 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 1r6fA1 VAL 39 H -0.02 0.54 -0.24 -0.55 8.24 7.98 1r6fA1 VAL 39 HA -0.12 0.01 0.55 -0.75 4.13 3.81 1r6fA1 VAL 39 HB -0.12 0.12 0.12 -0.04 2.12 2.20 1r6fA1 VAL 39 HG13 -0.19 -0.03 -0.08 -0.04 0.97 0.64 1r6fA1 VAL 39 HG23 -0.32 -0.02 -0.01 -0.04 0.95 0.56 1r6fA1 ALA 40 H -0.04 0.27 -0.10 -0.55 8.40 7.99 1r6fA1 ALA 40 HA -0.04 0.09 0.61 -0.75 4.34 4.25 1r6fA1 ALA 40 HB3 -0.02 -0.02 0.12 -0.04 1.41 1.45 1r6fA1 ALA 41 H -0.02 0.28 -0.04 -0.55 8.40 8.07 1r6fA1 ALA 41 HA -0.01 -0.03 0.44 -0.75 4.34 3.98 1r6fA1 ALA 41 HB3 -0.01 -0.02 0.02 -0.04 1.41 1.35 1r6fA1 ALA 42 H -0.04 0.33 -0.13 -0.55 8.40 8.01 1r6fA1 ALA 42 HA -0.01 0.04 0.58 -0.75 4.34 4.20 1r6fA1 ALA 42 HB3 -0.08 0.02 0.07 -0.04 1.41 1.38 1r6fA1 ASN 43 H 0.01 0.13 0.04 -0.55 8.53 8.17 1r6fA1 ASN 43 HA -0.01 0.29 0.58 -0.75 4.76 4.86 1r6fA1 ASN 43 HB2 0.01 0.00 0.04 -0.04 2.88 2.89 1r6fA1 ASN 43 HB3 0.03 -0.04 0.16 -0.04 2.79 2.90 1r6fA1 ASN 43 HD21 0.01 -0.06 0.04 -0.04 7.03 6.98 1r6fA1 ASN 43 HD22 0.02 -0.02 0.06 -0.04 7.74 7.76 1r6fA1 ILE 44 H -0.06 0.27 -0.50 -0.55 8.25 7.41 1r6fA1 ILE 44 HA 0.07 0.15 0.62 -0.75 4.18 4.27 1r6fA1 ILE 44 HB 0.07 0.05 -0.03 -0.04 1.89 1.94 1r6fA1 ILE 44 HG12 -0.18 0.16 -0.01 -0.04 1.49 1.42 1r6fA1 ILE 44 HG13 -0.21 -0.13 -0.44 -0.04 1.21 0.39 1r6fA1 ILE 44 HG23 -0.15 -0.01 -0.05 -0.04 0.93 0.68 1r6fA1 ILE 44 HD13 -0.63 -0.03 -0.08 -0.04 0.88 0.11 1r6fA1 ASP 45 H 0.10 0.70 0.41 -0.55 8.40 9.06 1r6fA1 ASP 45 HA -0.01 0.09 0.90 -0.75 4.63 4.86 1r6fA1 ASP 45 HB2 0.07 -0.02 0.15 -0.04 2.71 2.87 1r6fA1 ASP 45 HB3 0.03 -0.12 0.09 -0.04 2.70 2.65 1r6fA1 ILE 46 H -0.04 0.08 0.18 -0.55 8.25 7.91 1r6fA1 ILE 46 HA 0.09 0.39 1.03 -0.75 4.18 4.94 1r6fA1 ILE 46 HB -0.17 -0.07 0.05 -0.04 1.89 1.66 1r6fA1 ILE 46 HG12 -0.16 0.06 -0.17 -0.04 1.49 1.18 1r6fA1 ILE 46 HG13 -0.28 0.05 -0.29 -0.04 1.21 0.65 1r6fA1 ILE 46 HG23 -0.06 -0.01 -0.26 -0.04 0.93 0.56 1r6fA1 ILE 46 HD13 -1.21 0.00 -0.10 -0.04 0.88 -0.47 1r6fA1 SER 47 H 0.10 0.59 0.28 -0.55 8.46 8.89 1r6fA1 SER 47 HA 0.04 0.08 0.93 -0.75 4.49 4.79 1r6fA1 SER 47 HB2 0.05 0.47 0.31 -0.04 3.95 4.74 1r6fA1 SER 47 HB3 0.05 -0.19 0.18 -0.04 3.93 3.93 1r6fA1 ILE 48 H 0.05 0.85 0.12 -0.55 8.25 8.73 1r6fA1 ILE 48 HA 0.11 -0.09 0.72 -0.75 4.18 4.17 1r6fA1 ILE 48 HB 0.05 0.03 0.08 -0.04 1.89 2.01 1r6fA1 ILE 48 HG12 0.09 -0.05 -0.16 -0.04 1.49 1.32 1r6fA1 ILE 48 HG13 0.05 -0.03 -0.20 -0.04 1.21 0.99 1r6fA1 ILE 48 HG23 0.09 0.00 0.05 -0.04 0.93 1.03 1r6fA1 ILE 48 HD13 0.04 0.01 -0.06 -0.04 0.88 0.82 1r6fA1 LYS 49 H 0.12 -0.04 0.02 -0.55 8.42 7.96 1r6fA1 ASN 61 HA 0.02 0.13 -121.66 -0.75 4.76 -117.50 1r6fA1 ARG 62 H 0.02 0.10 -0.62 -0.55 8.46 7.41 1r6fA1 ARG 62 HA 0.01 -0.02 0.25 -0.75 4.34 3.83 1r6fA1 ARG 62 HB2 0.02 0.02 0.04 -0.04 1.90 1.94 1r6fA1 ARG 62 HB3 0.02 -0.07 -0.16 -0.04 1.80 1.55 1r6fA1 ARG 62 HG2 0.01 0.03 0.01 -0.04 1.67 1.67 1r6fA1 ARG 62 HG3 0.01 -0.00 0.05 -0.04 1.67 1.69 1r6fA1 ARG 62 HD2 0.01 -0.01 0.01 -0.04 3.22 3.20 1r6fA1 ARG 62 HD3 0.01 -0.01 0.01 -0.04 3.22 3.18 1r6fA1 VAL 63 H 0.01 0.14 0.22 -0.55 8.24 8.07 1r6fA1 VAL 63 HA 0.03 0.07 0.78 -0.75 4.13 4.25 1r6fA1 VAL 63 HB 0.01 0.03 0.20 -0.04 2.12 2.32 1r6fA1 VAL 63 HG13 0.01 -0.04 -0.06 -0.04 0.97 0.84 1r6fA1 VAL 63 HG23 0.03 0.02 0.05 -0.04 0.95 1.01 1r6fA1 ILE 64 H 0.00 0.63 0.36 -0.55 8.25 8.69 1r6fA1 ILE 64 HA -0.01 0.21 1.05 -0.75 4.18 4.68 1r6fA1 ILE 64 HB -0.02 -0.06 0.13 -0.04 1.89 1.90 1r6fA1 ILE 64 HG12 0.01 -0.07 -0.22 -0.04 1.49 1.17 1r6fA1 ILE 64 HG13 -0.03 0.25 -0.11 -0.04 1.21 1.28 1r6fA1 ILE 64 HG23 0.01 -0.01 -0.22 -0.04 0.93 0.67 1r6fA1 ILE 64 HD13 -0.01 -0.02 -0.16 -0.04 0.88 0.65 1r6fA1 THR 65 H -0.02 0.09 0.21 -0.55 8.28 8.01 1r6fA1 THR 65 HA -0.09 0.09 0.35 -0.75 4.39 3.99 1r6fA1 THR 65 HB -0.05 -0.27 0.30 -0.04 4.32 4.26 1r6fA1 THR 65 HG23 -0.01 -0.01 0.09 -0.04 1.22 1.26 1r6fA1 ASP 66 H -0.02 0.02 -0.30 -0.55 8.40 7.55 1r6fA1 ASP 66 HA -0.03 0.25 0.72 -0.75 4.63 4.81 1r6fA1 ASP 66 HB2 -0.01 -0.02 -0.01 -0.04 2.71 2.62 1r6fA1 ASP 66 HB3 -0.01 -0.01 0.05 -0.04 2.70 2.69 1r6fA1 ASP 67 H -0.02 0.33 -0.19 -0.55 8.40 7.97 1r6fA1 ASP 67 HA -0.01 0.07 0.63 -0.75 4.63 4.56 1r6fA1 ASP 67 HB2 -0.01 0.05 0.15 -0.04 2.71 2.86 1r6fA1 ASP 67 HB3 -0.01 0.07 0.28 -0.04 2.70 2.99 1r6fA1 ILE 68 H -0.02 0.55 0.17 -0.55 8.25 8.39 1r6fA1 ILE 68 HA -0.03 0.11 0.36 -0.75 4.18 3.87 1r6fA1 ILE 68 HB -0.02 0.09 0.19 -0.04 1.89 2.11 1r6fA1 ILE 68 HG12 -0.02 -0.00 0.02 -0.04 1.49 1.44 1r6fA1 ILE 68 HG13 -0.03 -0.03 0.02 -0.04 1.21 1.13 1r6fA1 ILE 68 HG23 -0.02 -0.02 -0.09 -0.04 0.93 0.76 1r6fA1 ILE 68 HD13 -0.03 0.03 -0.01 -0.04 0.88 0.83 1r6fA1 GLU 69 H -0.02 0.11 -0.17 -0.55 8.60 7.98 1r6fA1 GLU 69 HA -0.02 0.11 0.41 -0.75 4.29 4.03 1r6fA1 GLU 69 HB2 -0.02 0.02 0.06 -0.04 2.09 2.12 1r6fA1 GLU 69 HB3 -0.01 0.00 0.02 -0.04 1.99 1.95 1r6fA1 GLU 69 HG2 -0.02 0.02 -0.12 -0.04 2.34 2.17 1r6fA1 GLU 69 HG3 -0.02 0.00 0.04 -0.04 2.34 2.32 1r6fA1 LEU 70 H -0.02 0.18 -0.28 -0.55 8.37 7.70 1r6fA1 LEU 70 HA -0.01 0.09 0.50 -0.75 4.35 4.18 1r6fA1 LEU 70 HB2 -0.01 -0.05 0.15 -0.04 1.64 1.68 1r6fA1 LEU 70 HB3 -0.01 0.08 0.08 -0.04 1.64 1.75 1r6fA1 LEU 70 HG 0.00 0.00 0.03 -0.04 1.64 1.64 1r6fA1 LEU 70 HD13 0.01 0.01 -0.02 -0.04 0.93 0.89 1r6fA1 LEU 70 HD23 0.02 0.01 0.02 -0.04 0.89 0.89 1r6fA1 LEU 71 H -0.02 0.55 0.01 -0.55 8.37 8.36 1r6fA1 LEU 71 HA -0.01 0.00 0.33 -0.75 4.35 3.91 1r6fA1 LEU 71 HB2 -0.04 0.08 0.11 -0.04 1.64 1.76 1r6fA1 LEU 71 HB3 -0.03 -0.01 -0.04 -0.04 1.64 1.51 1r6fA1 LEU 71 HG -0.06 0.15 -0.04 -0.04 1.64 1.65 1r6fA1 LEU 71 HD13 -0.12 -0.01 -0.06 -0.04 0.93 0.70 1r6fA1 LEU 71 HD23 -0.12 -0.04 -0.08 -0.04 0.89 0.61 1r6fA1 LYS 72 H -0.02 0.43 -0.33 -0.55 8.42 7.94 1r6fA1 LYS 72 HA 0.00 0.03 0.34 -0.75 4.32 3.94 1r6fA1 LYS 72 HB2 -0.02 0.12 0.12 -0.04 1.87 2.05 1r6fA1 LYS 72 HB3 -0.03 -0.02 -0.09 -0.04 1.79 1.60 1r6fA1 LYS 72 HG2 -0.01 -0.07 -0.09 -0.04 1.46 1.24 1r6fA1 LYS 72 HG3 -0.00 0.03 -0.05 -0.04 1.46 1.39 1r6fA1 LYS 72 HD2 -0.01 -0.04 -0.08 -0.04 1.69 1.52 1r6fA1 LYS 72 HD3 -0.01 0.07 -0.04 -0.04 1.68 1.66 1r6fA1 LYS 72 HE2 -0.02 0.03 -0.03 -0.04 2.99 2.92 1r6fA1 LYS 72 HE3 -0.02 -0.03 -0.04 -0.04 2.99 2.86 1r6fA1 LYS 73 H -0.04 0.38 -0.31 -0.55 8.42 7.90 1r6fA1 LYS 73 HA -0.19 0.01 0.49 -0.75 4.32 3.87 1r6fA1 LYS 73 HB2 -0.09 0.08 0.18 -0.04 1.87 2.00 1r6fA1 LYS 73 HB3 -0.04 0.06 0.15 -0.04 1.79 1.92 1r6fA1 LYS 73 HG2 -0.37 0.01 -0.13 -0.04 1.46 0.93 1r6fA1 LYS 73 HG3 -0.48 -0.04 0.06 -0.04 1.46 0.96 1r6fA1 LYS 73 HD2 0.04 -0.01 0.00 -0.04 1.69 1.68 1r6fA1 LYS 73 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.61 1r6fA1 LYS 73 HE2 -0.03 -0.03 0.01 -0.04 2.99 2.89 1r6fA1 LYS 73 HE3 -0.10 0.01 0.02 -0.04 2.99 2.88 1r6fA1 ILE 74 H 0.01 0.66 -0.04 -0.55 8.25 8.33 1r6fA1 ILE 74 HA 0.14 0.02 0.42 -0.75 4.18 4.01 1r6fA1 ILE 74 HB 0.04 0.16 0.12 -0.04 1.89 2.16 1r6fA1 ILE 74 HG12 0.05 -0.01 -0.04 -0.04 1.49 1.45 1r6fA1 ILE 74 HG13 0.04 0.06 0.01 -0.04 1.21 1.28 1r6fA1 ILE 74 HG23 0.04 -0.02 -0.16 -0.04 0.93 0.75 1r6fA1 ILE 74 HD13 0.02 -0.04 -0.24 -0.04 0.88 0.57 1r6fA1 LEU 75 H 0.04 0.64 -0.11 -0.55 8.37 8.39 1r6fA1 LEU 75 HA 0.08 -0.01 0.30 -0.75 4.35 3.96 1r6fA1 LEU 75 HB2 0.04 0.06 0.13 -0.04 1.64 1.83 1r6fA1 LEU 75 HB3 0.06 -0.01 -0.06 -0.04 1.64 1.59 1r6fA1 LEU 75 HG 0.10 0.04 -0.03 -0.04 1.64 1.71 1r6fA1 LEU 75 HD13 0.08 -0.02 -0.08 -0.04 0.93 0.87 1r6fA1 LEU 75 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.79 1r6fA1 ALA 76 H -0.00 0.65 -0.20 -0.55 8.40 8.30 1r6fA1 ALA 76 HA 0.02 0.00 0.32 -0.75 4.34 3.93 1r6fA1 ALA 76 HB3 -0.14 -0.00 0.14 -0.04 1.41 1.37 1r6fA1 TYR 77 H 0.07 0.68 -0.21 -0.55 8.29 8.28 1r6fA1 TYR 77 HA 0.04 -0.02 0.36 -0.75 4.56 4.18 1r6fA1 TYR 77 HB2 0.06 0.14 0.17 -0.04 3.06 3.39 1r6fA1 TYR 77 HB3 0.05 -0.06 -0.01 -0.04 2.98 2.92 1r6fA1 TYR 77 HD2 0.01 0.01 -0.06 -0.04 7.15 7.07 1r6fA1 TYR 77 HE2 0.00 -0.05 -0.03 -0.04 6.85 6.73 1r6fA1 PHE 78 H 0.33 0.36 -0.35 -0.55 8.34 8.13 1r6fA1 PHE 78 HA 0.06 0.04 0.39 -0.75 4.62 4.36 1r6fA1 PHE 78 HB2 0.08 -0.07 -0.03 -0.04 3.15 3.09 1r6fA1 PHE 78 HB3 0.10 0.13 0.07 -0.04 3.06 3.32 1r6fA1 PHE 78 HD2 0.09 0.04 -0.29 -0.04 7.28 7.07 1r6fA1 PHE 78 HE2 0.25 -0.07 -0.09 -0.04 7.38 7.42 1r6fA1 PHE 78 HZ 0.25 0.08 -0.02 -0.04 7.32 7.59 1r6fA1 LEU 79 H 0.26 0.66 -0.07 -0.55 8.37 8.68 1r6fA1 LEU 79 HA 0.08 0.11 0.79 -0.75 4.35 4.58 1r6fA1 LEU 79 HB2 0.15 0.02 0.13 -0.04 1.64 1.89 1r6fA1 LEU 79 HB3 0.11 -0.01 0.00 -0.04 1.64 1.70 1r6fA1 LEU 79 HG 0.51 -0.04 -0.18 -0.04 1.64 1.89 1r6fA1 LEU 79 HD13 0.09 -0.03 -0.09 -0.04 0.93 0.86 1r6fA1 LEU 79 HD23 0.26 0.01 -0.20 -0.04 0.89 0.92 1r6fA1 PRO 80 HA 0.05 0.13 0.51 -0.51 4.44 4.62 1r6fA1 PRO 80 HB2 0.02 -0.14 -0.08 -0.04 2.28 2.03 1r6fA1 PRO 80 HB3 0.02 -0.00 0.08 -0.04 2.02 2.08 1r6fA1 PRO 80 HG2 0.00 0.00 0.01 -0.04 2.03 2.00 1r6fA1 PRO 80 HG3 0.02 0.12 0.01 -0.04 2.03 2.14 1r6fA1 PRO 80 HD2 0.00 0.05 0.08 -0.04 3.68 3.77 1r6fA1 PRO 80 HD3 0.02 0.28 -0.34 -0.04 3.65 3.56 1r6fA1 GLU 81 H 0.02 0.11 0.16 -0.55 8.60 8.35 1r6fA1 GLU 81 HA 0.02 0.17 0.43 -0.75 4.29 4.16 1r6fA1 GLU 81 HB2 0.01 0.02 0.16 -0.04 2.09 2.25 1r6fA1 GLU 81 HB3 0.01 -0.09 0.19 -0.04 1.99 2.06 1r6fA1 GLU 81 HG2 0.01 0.06 -0.08 -0.04 2.34 2.29 1r6fA1 GLU 81 HG3 0.01 0.00 0.07 -0.04 2.34 2.38 1r6fA1 ASP 82 H 0.01 0.06 -0.03 -0.55 8.40 7.90 1r6fA1 ASP 82 HA 0.01 0.13 0.25 -0.75 4.63 4.26 1r6fA1 ASP 82 HB2 0.00 0.00 -0.04 -0.04 2.71 2.64 1r6fA1 ASP 82 HB3 0.00 0.02 0.09 -0.04 2.70 2.77 1r6fA1 ALA 83 H 0.01 0.08 -1.07 -0.55 8.40 6.87 1r6fA1 ALA 83 HA -0.00 0.02 0.65 -0.75 4.34 4.25 1r6fA1 ALA 83 HB3 0.00 0.04 -0.02 -0.04 1.41 1.40 1r6fA1 ILE 84 H 0.02 0.40 -0.03 -0.55 8.25 8.08 1r6fA1 ILE 84 HA 0.01 0.08 0.40 -0.75 4.18 3.91 1r6fA1 ILE 84 HB 0.01 0.04 0.16 -0.04 1.89 2.06 1r6fA1 ILE 84 HG12 0.03 -0.04 -0.03 -0.04 1.49 1.41 1r6fA1 ILE 84 HG13 0.04 -0.01 -0.03 -0.04 1.21 1.17 1r6fA1 ILE 84 HG23 0.01 0.00 -0.11 -0.04 0.93 0.79 1r6fA1 ILE 84 HD13 0.04 -0.02 -0.03 -0.04 0.88 0.83 1r6fA1 LEU 85 H -0.01 0.59 0.37 -0.55 8.37 8.79 1r6fA1 LEU 85 HA -0.00 0.01 0.36 -0.75 4.35 3.96 1r6fA1 LEU 85 HB2 -0.01 0.11 -0.02 -0.04 1.64 1.69 1r6fA1 LEU 85 HB3 -0.00 -0.19 -0.06 -0.04 1.64 1.34 1r6fA1 LEU 85 HG -0.02 0.10 0.06 -0.04 1.64 1.74 1r6fA1 LEU 85 HD13 -0.01 -0.01 -0.21 -0.04 0.93 0.65 1r6fA1 LEU 85 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.83 1r6fA1 LYS 86 H 0.00 -0.04 0.21 -0.55 8.42 8.03 1r6fA1 LYS 86 HA 0.01 0.14 0.93 -0.75 4.32 4.64 1r6fA1 LYS 86 HB2 0.00 -0.00 0.09 -0.04 1.87 1.92 1r6fA1 LYS 86 HB3 0.00 0.14 0.11 -0.04 1.79 2.01 1r6fA1 LYS 86 HG2 0.00 0.11 -0.28 -0.04 1.46 1.25 1r6fA1 LYS 86 HG3 0.00 -0.03 -0.01 -0.04 1.46 1.37 1r6fA1 LYS 86 HD2 0.00 -0.06 -0.03 -0.04 1.69 1.57 1r6fA1 LYS 86 HD3 0.00 0.09 0.02 -0.04 1.68 1.75 1r6fA1 LYS 86 HE2 0.00 -0.09 -0.04 -0.04 2.99 2.82 1r6fA1 LYS 86 HE3 0.00 0.09 -0.24 -0.04 2.99 2.80 1r6fA1 GLY 87 H 0.01 0.02 0.16 -0.55 8.43 8.07 1r6fA1 GLY 87 HA2 0.02 0.08 0.41 -0.51 4.01 4.01 1r6fA1 GLY 87 HA3 0.02 -0.01 0.64 -0.51 4.01 4.16 1r6fA1 GLY 88 H 0.04 0.13 0.16 -0.55 8.43 8.21 1r6fA1 GLY 88 HA2 0.02 0.13 0.37 -0.51 4.01 4.02 1r6fA1 GLY 88 HA3 0.05 0.04 0.34 -0.51 4.01 3.93 1r6fA1 HIS 89 H 0.13 -0.01 -0.11 -0.55 8.41 7.87 1r6fA1 HIS 89 HA 0.00 0.31 0.65 -0.75 4.63 4.83 1r6fA1 HIS 89 HB2 0.00 -0.06 0.07 -0.04 3.26 3.23 1r6fA1 HIS 89 HB3 0.00 0.03 0.09 -0.04 3.20 3.28 1r6fA1 HIS 89 HD2 0.00 -0.03 -0.10 -0.04 6.97 6.80 1r6fA1 HIS 89 HE1 0.00 0.01 0.01 -0.04 7.75 7.72 1r6fA1 ASP 91 HA 0.01 0.05 5.29 -0.75 4.63 9.23 1r6fA1 ASN 92 H 0.04 -0.07 0.09 -0.55 8.53 8.05 1r6fA1 ASN 92 HA 0.03 0.17 0.53 -0.75 4.76 4.73 1r6fA1 ASN 92 HB2 0.03 0.05 0.05 -0.04 2.88 2.96 1r6fA1 ASN 92 HB3 0.06 0.06 0.08 -0.04 2.79 2.94 1r6fA1 ASN 92 HD21 0.02 -0.05 0.03 -0.04 7.03 6.99 1r6fA1 ASN 92 HD22 0.02 0.08 -0.07 -0.04 7.74 7.72 1r6fA1 GLN 93 H 0.02 0.50 -0.02 -0.55 8.47 8.43 1r6fA1 GLN 93 HA 0.01 0.05 0.31 -0.75 4.36 3.98 1r6fA1 GLN 93 HB2 0.01 -0.09 -0.74 -0.04 2.15 1.28 1r6fA1 GLN 93 HB3 0.00 0.13 -0.36 -0.04 2.02 1.75 1r6fA1 GLN 93 HG2 0.01 -0.12 -0.08 -0.04 2.40 2.17 1r6fA1 GLN 93 HG3 0.00 0.02 -0.12 -0.04 2.39 2.25 1r6fA1 GLN 93 HE21 0.00 0.04 -0.06 -0.04 6.97 6.92 1r6fA1 GLN 93 HE22 0.01 -0.08 -0.05 -0.04 7.69 7.53 1r6fA1 LEU 94 H 0.01 0.25 -0.27 -0.55 8.37 7.81 1r6fA1 LEU 94 HA 0.00 0.13 0.48 -0.75 4.35 4.21 1r6fA1 LEU 94 HB2 0.00 0.12 0.18 -0.04 1.64 1.90 1r6fA1 LEU 94 HB3 0.01 0.18 0.08 -0.04 1.64 1.86 1r6fA1 LEU 94 HG 0.00 -0.06 -0.16 -0.04 1.64 1.38 1r6fA1 LEU 94 HD13 0.00 -0.01 0.03 -0.04 0.93 0.91 1r6fA1 LEU 94 HD23 0.00 -0.00 -0.00 -0.04 0.89 0.84 1r6fA1 GLN 95 H 0.01 0.34 -0.38 -0.55 8.47 7.89 1r6fA1 GLN 95 HA 0.01 0.02 0.41 -0.75 4.36 4.04 1r6fA1 GLN 95 HB2 0.01 0.07 0.11 -0.04 2.15 2.29 1r6fA1 GLN 95 HB3 0.01 0.11 0.19 -0.04 2.02 2.30 1r6fA1 GLN 95 HG2 0.01 -0.03 -0.00 -0.04 2.40 2.34 1r6fA1 GLN 95 HG3 0.01 -0.02 -0.13 -0.04 2.39 2.20 1r6fA1 GLN 95 HE21 0.01 0.00 -0.02 -0.04 6.97 6.92 1r6fA1 GLN 95 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.61 1r6fA1 ASN 96 H 0.01 0.39 -0.26 -0.55 8.53 8.13 1r6fA1 ASN 96 HA 0.01 -0.02 0.25 -0.75 4.76 4.25 1r6fA1 ASN 96 HB2 0.01 0.13 0.18 -0.04 2.88 3.16 1r6fA1 ASN 96 HB3 0.01 -0.05 0.01 -0.04 2.79 2.73 1r6fA1 ASN 96 HD21 0.01 -0.08 -0.12 -0.04 7.03 6.80 1r6fA1 ASN 96 HD22 0.01 -0.05 -0.10 -0.04 7.74 7.56 1r6fA1 GLY 97 H 0.00 0.59 -0.15 -0.55 8.43 8.33 1r6fA1 GLY 97 HA2 0.00 0.09 0.47 -0.51 4.01 4.06 1r6fA1 GLY 97 HA3 -0.00 0.12 0.30 -0.51 4.01 3.91 1r6fA1 ILE 98 H 0.00 0.72 -0.02 -0.55 8.25 8.41 1r6fA1 ILE 98 HA -0.01 -0.01 0.46 -0.75 4.18 3.87 1r6fA1 ILE 98 HB 0.00 0.15 0.14 -0.04 1.89 2.14 1r6fA1 ILE 98 HG12 -0.00 -0.04 -0.02 -0.04 1.49 1.39 1r6fA1 ILE 98 HG13 -0.01 -0.03 0.03 -0.04 1.21 1.17 1r6fA1 ILE 98 HG23 0.00 -0.02 -0.15 -0.04 0.93 0.72 1r6fA1 ILE 98 HD13 0.00 0.02 -0.06 -0.04 0.88 0.80 1r6fA1 LYS 99 H 0.01 0.49 -0.35 -0.55 8.42 8.01 1r6fA1 LYS 99 HA 0.01 0.00 0.39 -0.75 4.32 3.98 1r6fA1 LYS 99 HB2 0.01 0.13 0.09 -0.04 1.87 2.06 1r6fA1 LYS 99 HB3 0.02 0.16 0.14 -0.04 1.79 2.07 1r6fA1 LYS 99 HG2 0.02 -0.04 -0.12 -0.04 1.46 1.28 1r6fA1 LYS 99 HG3 0.01 -0.03 0.00 -0.04 1.46 1.41 1r6fA1 LYS 99 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.59 1r6fA1 LYS 99 HD3 0.01 0.03 -0.03 -0.04 1.68 1.65 1r6fA1 LYS 99 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 1r6fA1 LYS 99 HE3 0.02 0.01 -0.06 -0.04 2.99 2.91 1r6fA1 ARG 100 H 0.03 0.52 -0.09 -0.55 8.46 8.37 1r6fA1 ARG 100 HA 0.10 -0.04 0.48 -0.75 4.34 4.13 1r6fA1 ARG 100 HB2 0.07 -0.07 0.13 -0.04 1.90 2.00 1r6fA1 ARG 100 HB3 0.04 0.20 0.25 -0.04 1.80 2.24 1r6fA1 ARG 100 HG2 0.04 0.06 0.03 -0.04 1.67 1.77 1r6fA1 ARG 100 HG3 0.16 -0.03 -0.28 -0.04 1.67 1.48 1r6fA1 ARG 100 HD2 0.12 0.07 0.02 -0.04 3.22 3.38 1r6fA1 ARG 100 HD3 0.50 -0.08 0.00 -0.04 3.22 3.60 1r6fA1 VAL 101 H 0.02 0.66 -0.13 -0.55 8.24 8.24 1r6fA1 VAL 101 HA 0.01 -0.03 0.27 -0.75 4.13 3.63 1r6fA1 VAL 101 HB -0.04 0.07 0.13 -0.04 2.12 2.24 1r6fA1 VAL 101 HG13 -0.15 -0.02 -0.16 -0.04 0.97 0.60 1r6fA1 VAL 101 HG23 -0.09 0.05 -0.10 -0.04 0.95 0.77 1r6fA1 LYS 102 H 0.01 0.70 -0.11 -0.55 8.42 8.47 1r6fA1 LYS 102 HA -0.00 0.00 0.38 -0.75 4.32 3.95 1r6fA1 LYS 102 HB2 0.01 0.24 0.22 -0.04 1.87 2.30 1r6fA1 LYS 102 HB3 0.01 -0.04 -0.04 -0.04 1.79 1.69 1r6fA1 LYS 102 HG2 -0.00 -0.02 0.02 -0.04 1.46 1.41 1r6fA1 LYS 102 HG3 -0.00 -0.02 0.04 -0.04 1.46 1.44 1r6fA1 LYS 102 HD2 0.00 -0.01 -0.06 -0.04 1.69 1.58 1r6fA1 LYS 102 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.59 1r6fA1 LYS 102 HE2 -0.00 -0.00 -0.04 -0.04 2.99 2.91 1r6fA1 LYS 102 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.92 1r6fA1 GLU 103 H 0.06 0.55 -0.23 -0.55 8.60 8.44 1r6fA1 GLU 103 HA 0.01 -0.00 0.38 -0.75 4.29 3.92 1r6fA1 GLU 103 HB2 0.08 0.13 0.22 -0.04 2.09 2.48 1r6fA1 GLU 103 HB3 -0.03 -0.10 -0.02 -0.04 1.99 1.80 1r6fA1 GLU 103 HG2 -0.00 -0.06 0.01 -0.04 2.34 2.25 1r6fA1 GLU 103 HG3 0.02 0.09 0.03 -0.04 2.34 2.44 1r6fA1 PHE 104 H 0.27 0.62 -0.12 -0.55 8.34 8.56 1r6fA1 PHE 104 HA 0.11 -0.05 0.48 -0.75 4.62 4.40 1r6fA1 PHE 104 HB2 0.05 0.19 0.19 -0.04 3.15 3.55 1r6fA1 PHE 104 HB3 0.24 -0.05 0.02 -0.04 3.06 3.23 1r6fA1 PHE 104 HD2 0.11 0.10 -0.00 -0.04 7.28 7.44 1r6fA1 PHE 104 HE2 0.01 -0.07 -0.13 -0.04 7.38 7.16 1r6fA1 PHE 104 HZ -0.01 0.05 0.07 -0.04 7.32 7.38 1r6fA1 LEU 105 H 0.10 0.46 -0.20 -0.55 8.37 8.18 1r6fA1 LEU 105 HA 0.08 -0.02 0.16 -0.75 4.35 3.82 1r6fA1 LEU 105 HB2 -0.05 0.12 0.05 -0.04 1.64 1.72 1r6fA1 LEU 105 HB3 -0.19 -0.05 0.06 -0.04 1.64 1.42 1r6fA1 LEU 105 HG -0.11 0.22 -0.05 -0.04 1.64 1.65 1r6fA1 LEU 105 HD13 -0.09 -0.02 -0.10 -0.04 0.93 0.67 1r6fA1 LEU 105 HD23 -0.72 -0.05 -0.09 -0.04 0.89 -0.01 1r6fA1 GLU 106 H 0.06 0.28 -0.30 -0.55 8.60 8.09 1r6fA1 GLU 106 HA 0.07 0.22 0.94 -0.75 4.29 4.77 1r6fA1 GLU 106 HB2 0.03 -0.04 0.12 -0.04 2.09 2.16 1r6fA1 GLU 106 HB3 0.02 0.00 0.01 -0.04 1.99 1.98 1r6fA1 GLU 106 HG2 0.01 0.06 -0.01 -0.04 2.34 2.36 1r6fA1 GLU 106 HG3 0.01 -0.01 -0.21 -0.04 2.34 2.09 1r6fA1 SER 107 H 0.05 0.29 -0.09 -0.55 8.46 8.16 1r6fA1 SER 107 HA -0.01 0.01 0.58 -0.75 4.49 4.31 1r6fA1 SER 107 HB2 -0.10 0.07 0.14 -0.04 3.95 4.02 1r6fA1 SER 107 HB3 -0.11 -0.00 0.23 -0.04 3.93 4.02 1r6fA1 SER 108 H 0.15 0.32 0.06 -0.55 8.46 8.44 1r6fA1 SER 108 HA 0.05 -0.05 0.35 -0.75 4.49 4.08 1r6fA1 SER 108 HB2 0.47 0.15 -0.03 -0.04 3.95 4.50 1r6fA1 SER 108 HB3 0.03 -0.13 0.03 -0.04 3.93 3.82 1r6fA1 PRO 109 HA 0.05 0.20 0.61 -0.51 4.44 4.79 1r6fA1 PRO 109 HB2 0.01 -0.03 0.00 -0.04 2.28 2.23 1r6fA1 PRO 109 HB3 0.02 0.04 0.11 -0.04 2.02 2.15 1r6fA1 PRO 109 HG2 -0.01 -0.02 0.10 -0.04 2.03 2.05 1r6fA1 PRO 109 HG3 -0.00 0.02 0.08 -0.04 2.03 2.09 1r6fA1 PRO 109 HD2 -0.02 0.01 0.22 -0.04 3.68 3.86 1r6fA1 PRO 109 HD3 0.01 0.15 0.17 -0.04 3.65 3.94 1r6fA1 ASN 110 H -0.01 0.04 -0.06 -0.55 8.53 7.96 1r6fA1 ASN 110 HA 0.03 -0.05 0.42 -0.75 4.76 4.41 1r6fA1 ASN 110 HB2 -0.24 -0.03 0.02 -0.04 2.88 2.59 1r6fA1 ASN 110 HB3 -0.11 0.22 -0.04 -0.04 2.79 2.82 1r6fA1 ASN 110 HD21 -0.06 0.01 -0.01 -0.04 7.03 6.93 1r6fA1 ASN 110 HD22 -0.04 -0.07 0.10 -0.04 7.74 7.69 1r6fA1 THR 111 H 0.09 0.10 0.21 -0.55 8.28 8.13 1r6fA1 THR 111 HA 0.20 0.25 0.78 -0.75 4.39 4.86 1r6fA1 THR 111 HB 0.09 0.03 0.14 -0.04 4.32 4.54 1r6fA1 THR 111 HG23 0.07 0.03 0.04 -0.04 1.22 1.32 1r6fA1 GLN 112 H 0.10 0.03 -0.01 -0.55 8.47 8.04 1r6fA1 GLN 112 HA 0.16 0.14 0.80 -0.75 4.36 4.71 1r6fA1 GLN 112 HB2 0.05 0.01 0.15 -0.04 2.15 2.32 1r6fA1 GLN 112 HB3 0.09 0.02 0.02 -0.04 2.02 2.10 1r6fA1 GLN 112 HG2 0.07 -0.08 0.03 -0.04 2.40 2.37 1r6fA1 GLN 112 HG3 0.06 0.02 0.02 -0.04 2.39 2.45 1r6fA1 GLN 112 HE21 0.05 0.04 -0.06 -0.04 6.97 6.96 1r6fA1 GLN 112 HE22 0.07 -0.07 -0.16 -0.04 7.69 7.48 1r6fA1 TRP 113 H 0.33 0.76 0.36 -0.55 7.97 8.87 1r6fA1 TRP 113 HA 0.03 0.11 0.87 -0.75 4.62 4.87 1r6fA1 TRP 113 HB2 0.01 0.15 0.09 -0.04 3.23 3.44 1r6fA1 TRP 113 HB3 0.07 -0.07 -0.08 -0.04 3.23 3.11 1r6fA1 TRP 113 HD1 0.04 -0.02 -0.65 -0.04 7.22 6.55 1r6fA1 TRP 113 HE1 0.07 0.25 -0.12 -0.04 10.20 10.35 1r6fA1 TRP 113 HE3 0.21 -0.10 -0.16 -0.04 7.59 7.50 1r6fA1 TRP 113 HZ2 0.12 0.15 -0.14 -0.04 7.44 7.53 1r6fA1 TRP 113 HZ3 0.06 0.04 -0.28 -0.04 7.13 6.91 1r6fA1 TRP 113 HH2 0.18 -0.03 -0.15 -0.04 7.19 7.14 1r6fA1 GLU 114 H -0.05 0.15 0.14 -0.55 8.60 8.29 1r6fA1 GLU 114 HA 0.13 0.26 0.88 -0.75 4.29 4.80 1r6fA1 GLU 114 HB2 -0.10 0.17 0.13 -0.04 2.09 2.25 1r6fA1 GLU 114 HB3 0.01 -0.20 0.04 -0.04 1.99 1.79 1r6fA1 GLU 114 HG2 0.18 0.05 0.10 -0.04 2.34 2.64 1r6fA1 GLU 114 HG3 0.22 0.13 0.07 -0.04 2.34 2.71 1r6fA1 LEU 115 H 0.14 0.69 0.32 -0.55 8.37 8.98 1r6fA1 LEU 115 HA 0.20 0.07 0.22 -0.75 4.35 4.09 1r6fA1 LEU 115 HB2 0.12 0.07 -0.15 -0.04 1.64 1.65 1r6fA1 LEU 115 HB3 0.21 -0.05 0.06 -0.04 1.64 1.82 1r6fA1 LEU 115 HG 0.32 -0.04 -0.41 -0.04 1.64 1.47 1r6fA1 LEU 115 HD13 0.11 0.00 -0.09 -0.04 0.93 0.91 1r6fA1 LEU 115 HD23 0.15 0.01 -0.12 -0.04 0.89 0.90 1r6fA1 ARG 116 H 0.09 0.11 -0.21 -0.55 8.46 7.90 1r6fA1 ARG 116 HA -0.22 0.12 0.41 -0.75 4.34 3.89 1r6fA1 ARG 116 HB2 -0.32 0.02 0.07 -0.04 1.90 1.62 1r6fA1 ARG 116 HB3 -0.14 0.01 -0.01 -0.04 1.80 1.62 1r6fA1 ARG 116 HG2 -0.53 -0.01 -0.02 -0.04 1.67 1.08 1r6fA1 ARG 116 HG3 -2.05 0.04 -0.01 -0.04 1.67 -0.38 1r6fA1 ARG 116 HD2 -0.12 0.00 -0.05 -0.04 3.22 3.01 1r6fA1 ARG 116 HD3 -0.05 -0.02 -0.07 -0.04 3.22 3.04 1r6fA1 ALA 117 H 0.07 0.18 -0.23 -0.55 8.40 7.88 1r6fA1 ALA 117 HA 0.04 0.06 0.50 -0.75 4.34 4.18 1r6fA1 ALA 117 HB3 -0.08 0.04 0.06 -0.04 1.41 1.39 1r6fA1 PHE 118 H 0.47 0.41 -0.21 -0.55 8.34 8.45 1r6fA1 PHE 118 HA 0.37 0.08 0.41 -0.75 4.62 4.72 1r6fA1 PHE 118 HB2 0.31 0.02 -0.02 -0.04 3.15 3.41 1r6fA1 PHE 118 HB3 0.12 0.13 0.08 -0.04 3.06 3.34 1r6fA1 PHE 118 HD2 -0.29 0.02 -0.14 -0.04 7.28 6.83 1r6fA1 PHE 118 HE2 -0.19 0.03 -0.13 -0.04 7.38 7.05 1r6fA1 PHE 118 HZ -0.11 0.08 -0.14 -0.04 7.32 7.11 1r6fA1 MET 119 H 0.22 0.53 -0.16 -0.55 8.47 8.50 1r6fA1 MET 119 HA -0.31 0.03 0.42 -0.75 4.52 3.89 1r6fA1 MET 119 HB2 0.24 0.05 0.05 -0.04 2.15 2.45 1r6fA1 MET 119 HB3 -0.53 -0.01 -0.03 -0.04 2.03 1.42 1r6fA1 MET 119 HG2 0.18 0.18 -0.02 -0.04 2.63 2.93 1r6fA1 MET 119 HG3 0.01 -0.02 -0.08 -0.04 2.56 2.43 1r6fA1 MET 119 HE3 0.45 -0.01 -0.15 -0.04 2.10 2.35 1r6fA1 ALA 120 H 0.03 0.34 -0.39 -0.55 8.40 7.83 1r6fA1 ALA 120 HA -0.86 0.02 0.56 -0.75 4.34 3.31 1r6fA1 ALA 120 HB3 -0.18 0.02 0.06 -0.04 1.41 1.27 1r6fA1 VAL 121 H -0.05 0.51 -0.24 -0.55 8.24 7.90 1r6fA1 VAL 121 HA -0.24 -0.01 0.26 -0.75 4.13 3.39 1r6fA1 VAL 121 HB -0.25 0.15 0.15 -0.04 2.12 2.14 1r6fA1 VAL 121 HG13 -0.22 -0.00 -0.09 -0.04 0.97 0.61 1r6fA1 VAL 121 HG23 0.15 0.07 0.02 -0.04 0.95 1.14 1r6fA1 MET 122 H -0.30 0.47 -0.10 -0.55 8.47 7.99 1r6fA1 MET 122 HA -0.13 0.02 0.34 -0.75 4.52 3.98 1r6fA1 MET 122 HB2 -0.18 0.03 0.08 -0.04 2.15 2.05 1r6fA1 MET 122 HB3 -0.04 -0.00 -0.04 -0.04 2.03 1.90 1r6fA1 MET 122 HG2 -0.74 0.20 0.02 -0.04 2.63 2.07 1r6fA1 MET 122 HG3 -0.36 -0.03 -0.08 -0.04 2.56 2.04 1r6fA1 MET 122 HE3 -0.36 0.01 -0.10 -0.04 2.10 1.60 1r6fA1 HIS 123 H 0.14 0.63 -0.24 -0.55 8.41 8.40 1r6fA1 HIS 123 HA 0.08 -0.00 0.23 -0.75 4.63 4.19 1r6fA1 HIS 123 HB2 0.53 0.08 0.11 -0.04 3.26 3.93 1r6fA1 HIS 123 HB3 -0.47 0.06 0.15 -0.04 3.20 2.91 1r6fA1 HIS 123 HD2 -2.19 -0.02 -0.14 -0.04 6.97 4.58 1r6fA1 HIS 123 HE1 -0.18 -0.01 -0.04 -0.04 7.75 7.47 1r6fA1 PHE 124 H -0.03 0.58 -0.36 -0.55 8.34 7.98 1r6fA1 PHE 124 HA -0.22 0.09 0.27 -0.75 4.62 4.00 1r6fA1 PHE 124 HB2 -0.22 0.31 0.05 -0.04 3.15 3.25 1r6fA1 PHE 124 HB3 -0.19 -0.13 0.10 -0.04 3.06 2.79 1r6fA1 PHE 124 HD2 -0.23 0.11 -0.04 -0.04 7.28 7.08 1r6fA1 PHE 124 HE2 -0.10 -0.00 -0.06 -0.04 7.38 7.18 1r6fA1 PHE 124 HZ 0.09 -0.07 -0.42 -0.04 7.32 6.87 1r6fA1 SER 125 H -0.05 0.35 -0.24 -0.55 8.46 7.99 1r6fA1 SER 125 HA -0.03 0.13 0.89 -0.75 4.49 4.73 1r6fA1 SER 125 HB2 -0.08 0.09 0.02 -0.04 3.95 3.94 1r6fA1 SER 125 HB3 -0.03 -0.06 0.06 -0.04 3.93 3.86 1r6fA1 LEU 126 H -0.04 0.48 0.12 -0.55 8.37 8.38 1r6fA1 LEU 126 HA -0.02 0.17 0.83 -0.75 4.35 4.58 1r6fA1 LEU 126 HB2 -0.00 0.13 0.05 -0.04 1.64 1.78 1r6fA1 LEU 126 HB3 -0.00 -0.08 0.10 -0.04 1.64 1.62 1r6fA1 LEU 126 HG -0.04 0.01 -0.07 -0.04 1.64 1.49 1r6fA1 LEU 126 HD13 -0.02 -0.02 -0.05 -0.04 0.93 0.80 1r6fA1 LEU 126 HD23 -0.02 -0.00 -0.20 -0.04 0.89 0.62 1r6fA1 THR 127 H -0.08 0.20 -0.02 -0.55 8.28 7.83 1r6fA1 THR 127 HA -0.04 0.30 1.00 -0.75 4.39 4.89 1r6fA1 THR 127 HB -0.08 -0.02 0.13 -0.04 4.32 4.31 1r6fA1 THR 127 HG23 -0.03 0.03 -0.14 -0.04 1.22 1.05 1r6fA1 ALA 128 H -0.04 0.27 0.18 -0.55 8.40 8.26 1r6fA1 ALA 128 HA -0.03 0.06 0.52 -0.75 4.34 4.15 1r6fA1 ALA 128 HB3 -0.02 0.01 0.12 -0.04 1.41 1.48 1r6fA1 ASP 129 H -0.14 0.06 -0.51 -0.55 8.40 7.26 1r6fA1 ASP 129 HA -0.01 0.19 0.80 -0.75 4.63 4.86 1r6fA1 ASP 129 HB2 -0.41 0.06 -0.01 -0.04 2.71 2.31 1r6fA1 ASP 129 HB3 0.03 -0.04 0.11 -0.04 2.70 2.76 1r6fA1 ARG 130 H -0.03 0.29 -0.36 -0.55 8.46 7.81 1r6fA1 ARG 130 HA 0.11 -0.01 0.35 -0.75 4.34 4.03 1r6fA1 ARG 130 HB2 -0.01 0.09 -0.05 -0.04 1.90 1.89 1r6fA1 ARG 130 HB3 -0.02 -0.07 -0.26 -0.04 1.80 1.41 1r6fA1 ARG 130 HG2 -0.02 0.07 -0.02 -0.04 1.67 1.67 1r6fA1 ARG 130 HG3 -0.01 -0.10 -0.12 -0.04 1.67 1.40 1r6fA1 ARG 130 HD2 -0.01 -0.05 -0.11 -0.04 3.22 3.01 1r6fA1 ARG 130 HD3 -0.01 0.09 -0.20 -0.04 3.22 3.06 1r6fA1 ILE 131 H -0.04 0.41 0.30 -0.55 8.25 8.37 1r6fA1 ILE 131 HA -0.10 0.15 0.83 -0.75 4.18 4.31 1r6fA1 ILE 131 HB -0.29 -0.18 0.14 -0.04 1.89 1.52 1r6fA1 ILE 131 HG12 -0.45 0.10 0.09 -0.04 1.49 1.19 1r6fA1 ILE 131 HG13 -0.36 0.03 -0.18 -0.04 1.21 0.66 1r6fA1 ILE 131 HG23 -0.24 0.05 -0.10 -0.04 0.93 0.59 1r6fA1 ILE 131 HD13 -1.18 -0.02 -0.09 -0.04 0.88 -0.45 1r6fA1 ASP 132 H -0.14 0.06 0.15 -0.55 8.40 7.92 1r6fA1 ASP 132 HA -0.02 0.20 0.46 -0.75 4.63 4.52 1r6fA1 ASP 132 HB2 -0.09 -0.06 0.14 -0.04 2.71 2.66 1r6fA1 ASP 132 HB3 -0.02 -0.09 0.11 -0.04 2.70 2.66 1r6fA1 ASP 133 H 0.04 0.19 0.18 -0.55 8.40 8.26 1r6fA1 ASP 133 HA 0.26 0.14 0.33 -0.75 4.63 4.60 1r6fA1 ASP 133 HB2 0.08 0.05 0.07 -0.04 2.71 2.86 1r6fA1 ASP 133 HB3 0.20 0.10 0.13 -0.04 2.70 3.09 1r6fA1 ASP 134 H 0.02 0.05 -0.23 -0.55 8.40 7.69 1r6fA1 ASP 134 HA 0.08 0.14 0.37 -0.75 4.63 4.46 1r6fA1 ASP 134 HB2 0.22 0.06 0.00 -0.04 2.71 2.95 1r6fA1 ASP 134 HB3 0.09 0.06 0.06 -0.04 2.70 2.87 1r6fA1 ILE 135 H -0.27 0.10 -0.08 -0.55 8.25 7.45 1r6fA1 ILE 135 HA -0.40 0.06 0.49 -0.75 4.18 3.57 1r6fA1 ILE 135 HB -0.43 0.10 0.06 -0.04 1.89 1.58 1r6fA1 ILE 135 HG12 -2.56 0.03 0.02 -0.04 1.49 -1.07 1r6fA1 ILE 135 HG13 -0.77 -0.10 0.06 -0.04 1.21 0.36 1r6fA1 ILE 135 HG23 -0.46 0.01 -0.02 -0.04 0.93 0.41 1r6fA1 ILE 135 HD13 -0.45 -0.01 -0.13 -0.04 0.88 0.25 1r6fA1 LEU 136 H -0.11 0.44 -0.28 -0.55 8.37 7.86 1r6fA1 LEU 136 HA -0.21 0.00 0.35 -0.75 4.35 3.74 1r6fA1 LEU 136 HB2 -0.21 0.10 -0.05 -0.04 1.64 1.44 1r6fA1 LEU 136 HB3 0.07 0.08 0.02 -0.04 1.64 1.77 1r6fA1 LEU 136 HG -0.65 -0.05 -0.17 -0.04 1.64 0.73 1r6fA1 LEU 136 HD13 -0.19 -0.03 -0.11 -0.04 0.93 0.57 1r6fA1 LEU 136 HD23 -0.69 0.04 -0.14 -0.04 0.89 0.06 1r6fA1 LYS 137 H 0.23 0.64 -0.06 -0.55 8.42 8.67 1r6fA1 LYS 137 HA 0.33 0.01 0.41 -0.75 4.32 4.31 1r6fA1 LYS 137 HB2 0.09 0.09 0.14 -0.04 1.87 2.15 1r6fA1 LYS 137 HB3 0.08 0.10 0.11 -0.04 1.79 2.04 1r6fA1 LYS 137 HG2 0.04 -0.06 -0.02 -0.04 1.46 1.38 1r6fA1 LYS 137 HG3 -0.01 0.01 0.04 -0.04 1.46 1.46 1r6fA1 LYS 137 HD2 -0.04 0.00 -0.02 -0.04 1.69 1.59 1r6fA1 LYS 137 HD3 0.02 -0.00 -0.03 -0.04 1.68 1.63 1r6fA1 LYS 137 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.92 1r6fA1 LYS 137 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 1r6fA1 VAL 138 H 0.05 0.33 -0.41 -0.55 8.24 7.67 1r6fA1 VAL 138 HA 0.05 0.02 0.28 -0.75 4.13 3.73 1r6fA1 VAL 138 HB 0.06 0.18 0.21 -0.04 2.12 2.53 1r6fA1 VAL 138 HG13 0.10 -0.02 -0.20 -0.04 0.97 0.81 1r6fA1 VAL 138 HG23 0.23 0.05 0.02 -0.04 0.95 1.21 1r6fA1 ILE 139 H -0.04 0.56 -0.02 -0.55 8.25 8.20 1r6fA1 ILE 139 HA -0.02 -0.08 0.40 -0.75 4.18 3.73 1r6fA1 ILE 139 HB -0.11 0.12 0.19 -0.04 1.89 2.05 1r6fA1 ILE 139 HG12 -0.01 -0.09 -0.01 -0.04 1.49 1.33 1r6fA1 ILE 139 HG13 -0.05 -0.03 0.03 -0.04 1.21 1.11 1r6fA1 ILE 139 HG23 -0.01 -0.02 -0.17 -0.04 0.93 0.69 1r6fA1 ILE 139 HD13 -0.26 0.02 -0.09 -0.04 0.88 0.50 1r6fA1 VAL 140 H -0.01 1.10 0.05 -0.55 8.24 8.83 1r6fA1 VAL 140 HA -0.08 -0.06 0.44 -0.75 4.13 3.67 1r6fA1 VAL 140 HB 0.12 0.14 0.07 -0.04 2.12 2.41 1r6fA1 VAL 140 HG13 -0.12 -0.01 -0.15 -0.04 0.97 0.65 1r6fA1 VAL 140 HG23 0.01 -0.02 -0.00 -0.04 0.95 0.90 1r6fA1 ASP 141 H -0.03 0.73 -0.08 -0.55 8.40 8.47 1r6fA1 ASP 141 HA -0.17 0.02 0.30 -0.75 4.63 4.01 1r6fA1 ASP 141 HB2 -0.01 0.13 0.14 -0.04 2.71 2.93 1r6fA1 ASP 141 HB3 0.01 -0.05 -0.01 -0.04 2.70 2.60 1r6fA1 SER 142 H -0.14 0.43 -0.23 -0.55 8.46 7.98 1r6fA1 SER 142 HA -1.00 0.08 0.42 -0.75 4.49 3.25 1r6fA1 SER 142 HB2 -0.19 -0.11 -0.10 -0.04 3.95 3.51 1r6fA1 SER 142 HB3 -0.09 0.13 0.05 -0.04 3.93 3.98 1r6fA1 MET 143 H -0.18 0.47 -0.15 -0.55 8.47 8.07 1r6fA1 MET 143 HA -0.15 0.08 0.73 -0.75 4.52 4.42 1r6fA1 MET 143 HB2 -0.12 0.25 0.24 -0.04 2.15 2.47 1r6fA1 MET 143 HB3 -0.10 -0.17 0.04 -0.04 2.03 1.76 1r6fA1 MET 143 HG2 -0.03 -0.04 0.04 -0.04 2.63 2.55 1r6fA1 MET 143 HG3 -0.04 0.01 0.04 -0.04 2.56 2.54 1r6fA1 MET 143 HE3 0.24 -0.02 -0.06 -0.04 2.10 2.23 1r6fA1 ASN 144 H -0.30 0.49 -0.10 -0.55 8.53 8.07 1r6fA1 ASN 144 HA -0.36 -0.05 0.48 -0.75 4.76 4.08 1r6fA1 ASN 144 HB2 -0.41 0.07 0.14 -0.04 2.88 2.65 1r6fA1 ASN 144 HB3 -0.40 0.09 0.16 -0.04 2.79 2.60 1r6fA1 ASN 144 HD21 -2.46 -0.03 -0.05 -0.04 7.03 4.45 1r6fA1 ASN 144 HD22 -1.09 0.02 -0.04 -0.04 7.74 6.59 1r6fA1 HIS 145 H -0.36 0.24 -0.32 -0.55 8.41 7.43 1r6fA1 HIS 145 HA -0.18 0.20 0.86 -0.75 4.63 4.75 1r6fA1 HIS 145 HB2 -0.05 -0.02 0.15 -0.04 3.26 3.31 1r6fA1 HIS 145 HB3 -0.10 0.03 0.06 -0.04 3.20 3.14 1r6fA1 HIS 145 HD2 -0.05 0.03 -0.08 -0.04 6.97 6.83 1r6fA1 HIS 145 HE1 -0.00 -0.08 -0.02 -0.04 7.75 7.61 1r6fA1 HIS 146 H -0.50 0.32 -0.49 -0.55 8.41 7.20 1r6fA1 HIS 146 HA -0.04 0.05 0.36 -0.75 4.63 4.25 1r6fA1 HIS 146 HB2 0.04 0.08 0.06 -0.04 3.26 3.40 1r6fA1 HIS 146 HB3 0.02 -0.06 0.19 -0.04 3.20 3.31 1r6fA1 HIS 146 HD2 0.01 -0.06 0.05 -0.04 6.97 6.92 1r6fA1 HIS 146 HE1 0.02 -0.00 -0.04 -0.04 7.75 7.68 1r6fA1 GLY 147 H -0.24 0.78 -0.02 -0.55 8.43 8.40 1r6fA1 GLY 147 HA2 0.07 0.16 0.74 -0.51 4.01 4.46 1r6fA1 GLY 147 HA3 -0.06 -0.05 0.27 -0.51 4.01 3.66 1r6fA1 ASP 148 H 0.02 0.18 0.07 -0.55 8.40 8.13 1r6fA1 ASP 148 HA 0.01 0.18 0.83 -0.75 4.63 4.89 1r6fA1 ASP 148 HB2 0.03 0.14 0.00 -0.04 2.71 2.84 1r6fA1 ASP 148 HB3 0.03 -0.02 0.19 -0.04 2.70 2.86 1r6fA1 ALA 149 H -0.00 0.30 0.10 -0.55 8.40 8.25 1r6fA1 ALA 149 HA -0.01 0.12 0.30 -0.75 4.34 4.00 1r6fA1 ALA 149 HB3 0.02 0.04 0.07 -0.04 1.41 1.50 1r6fA1 ARG 150 H 0.04 0.12 -0.07 -0.55 8.46 8.00 1r6fA1 ARG 150 HA 0.05 0.12 0.41 -0.75 4.34 4.16 1r6fA1 ARG 150 HB2 0.04 -0.03 0.06 -0.04 1.90 1.92 1r6fA1 ARG 150 HB3 0.04 0.06 -0.04 -0.04 1.80 1.81 1r6fA1 ARG 150 HG2 0.05 0.06 0.02 -0.04 1.67 1.76 1r6fA1 ARG 150 HG3 0.06 -0.04 0.03 -0.04 1.67 1.68 1r6fA1 ARG 150 HD2 0.04 -0.00 0.02 -0.04 3.22 3.23 1r6fA1 ARG 150 HD3 0.03 0.02 -0.00 -0.04 3.22 3.23 1r6fA1 SER 151 H 0.03 0.14 -0.25 -0.55 8.46 7.83 1r6fA1 SER 151 HA 0.03 0.10 0.60 -0.75 4.49 4.47 1r6fA1 SER 151 HB2 0.03 0.03 0.05 -0.04 3.95 4.02 1r6fA1 SER 151 HB3 0.03 0.01 0.06 -0.04 3.93 3.99 1r6fA1 LYS 152 H 0.03 0.40 -0.16 -0.55 8.42 8.13 1r6fA1 LYS 152 HA 0.04 0.05 0.44 -0.75 4.32 4.10 1r6fA1 LYS 152 HB2 0.03 0.06 0.08 -0.04 1.87 2.00 1r6fA1 LYS 152 HB3 0.02 0.07 0.08 -0.04 1.79 1.92 1r6fA1 LYS 152 HG2 0.03 0.04 -0.01 -0.04 1.46 1.47 1r6fA1 LYS 152 HG3 0.05 -0.02 -0.08 -0.04 1.46 1.37 1r6fA1 LYS 152 HD2 0.06 0.04 0.01 -0.04 1.69 1.76 1r6fA1 LYS 152 HD3 0.04 -0.06 0.08 -0.04 1.68 1.70 1r6fA1 LYS 152 HE2 0.05 -0.04 0.01 -0.04 2.99 2.97 1r6fA1 LYS 152 HE3 0.10 0.02 -0.00 -0.04 2.99 3.07 1r6fA1 LEU 153 H 0.05 0.49 -0.21 -0.55 8.37 8.15 1r6fA1 LEU 153 HA 0.14 0.03 0.51 -0.75 4.35 4.27 1r6fA1 LEU 153 HB2 0.05 0.02 0.07 -0.04 1.64 1.74 1r6fA1 LEU 153 HB3 0.05 0.12 0.18 -0.04 1.64 1.95 1r6fA1 LEU 153 HG 0.08 0.01 -0.19 -0.04 1.64 1.50 1r6fA1 LEU 153 HD13 0.10 0.00 0.02 -0.04 0.93 1.01 1r6fA1 LEU 153 HD23 0.01 -0.02 -0.17 -0.04 0.89 0.67 1r6fA1 ARG 154 H 0.05 0.48 -0.02 -0.55 8.46 8.42 1r6fA1 ARG 154 HA 0.06 0.03 0.44 -0.75 4.34 4.12 1r6fA1 ARG 154 HB2 0.04 0.08 0.16 -0.04 1.90 2.14 1r6fA1 ARG 154 HB3 0.04 -0.03 0.02 -0.04 1.80 1.79 1r6fA1 ARG 154 HG2 0.05 -0.04 0.10 -0.04 1.67 1.73 1r6fA1 ARG 154 HG3 0.04 0.16 0.09 -0.04 1.67 1.91 1r6fA1 ARG 154 HD2 0.03 -0.01 0.00 -0.04 3.22 3.20 1r6fA1 ARG 154 HD3 0.03 -0.01 0.02 -0.04 3.22 3.22 1r6fA1 GLU 155 H 0.04 0.60 -0.31 -0.55 8.60 8.38 1r6fA1 GLU 155 HA 0.02 -0.01 0.43 -0.75 4.29 3.97 1r6fA1 GLU 155 HB2 0.02 -0.03 0.11 -0.04 2.09 2.15 1r6fA1 GLU 155 HB3 0.03 0.16 0.26 -0.04 1.99 2.40 1r6fA1 GLU 155 HG2 0.01 0.04 -0.12 -0.04 2.34 2.22 1r6fA1 GLU 155 HG3 0.01 -0.06 -0.05 -0.04 2.34 2.19 1r6fA1 GLU 156 H 0.03 0.60 -0.05 -0.55 8.60 8.63 1r6fA1 GLU 156 HA -0.07 0.00 0.46 -0.75 4.29 3.93 1r6fA1 GLU 156 HB2 0.07 0.17 0.24 -0.04 2.09 2.53 1r6fA1 GLU 156 HB3 -0.20 -0.05 -0.00 -0.04 1.99 1.70 1r6fA1 GLU 156 HG2 -0.01 -0.02 0.05 -0.04 2.34 2.32 1r6fA1 GLU 156 HG3 0.06 0.02 0.03 -0.04 2.34 2.41 1r6fA1 LEU 157 H 0.03 0.68 -0.20 -0.55 8.37 8.33 1r6fA1 LEU 157 HA -0.09 -0.04 0.42 -0.75 4.35 3.89 1r6fA1 LEU 157 HB2 0.12 0.00 0.04 -0.04 1.64 1.76 1r6fA1 LEU 157 HB3 0.05 0.13 0.22 -0.04 1.64 2.00 1r6fA1 LEU 157 HG 0.04 -0.01 -0.19 -0.04 1.64 1.44 1r6fA1 LEU 157 HD13 0.06 -0.04 0.03 -0.04 0.93 0.94 1r6fA1 LEU 157 HD23 0.06 -0.00 -0.04 -0.04 0.89 0.87 1r6fA1 ALA 158 H 0.00 0.75 -0.07 -0.55 8.40 8.53 1r6fA1 ALA 158 HA 0.01 -0.02 0.55 -0.75 4.34 4.13 1r6fA1 ALA 158 HB3 0.02 0.01 0.14 -0.04 1.41 1.54 1r6fA1 GLU 159 H -0.04 0.58 -0.04 -0.55 8.60 8.55 1r6fA1 GLU 159 HA -0.03 -0.02 0.42 -0.75 4.29 3.91 1r6fA1 GLU 159 HB2 -0.08 0.10 0.12 -0.04 2.09 2.18 1r6fA1 GLU 159 HB3 -0.04 -0.03 0.08 -0.04 1.99 1.96 1r6fA1 GLU 159 HG2 -0.03 -0.06 0.06 -0.04 2.34 2.27 1r6fA1 GLU 159 HG3 -0.04 0.21 0.10 -0.04 2.34 2.57 1r6fA1 LEU 160 H -0.09 0.46 -0.28 -0.55 8.37 7.92 1r6fA1 LEU 160 HA -0.04 0.00 0.44 -0.75 4.35 4.00 1r6fA1 LEU 160 HB2 -0.13 0.17 0.19 -0.04 1.64 1.83 1r6fA1 LEU 160 HB3 -0.09 -0.05 0.01 -0.04 1.64 1.47 1r6fA1 LEU 160 HG -0.26 0.08 0.03 -0.04 1.64 1.45 1r6fA1 LEU 160 HD13 -0.76 -0.02 -0.13 -0.04 0.93 -0.02 1r6fA1 LEU 160 HD23 -0.15 -0.02 -0.00 -0.04 0.89 0.67 1r6fA1 THR 161 H -0.02 0.59 0.02 -0.55 8.28 8.33 1r6fA1 THR 161 HA 0.03 0.01 0.50 -0.75 4.39 4.18 1r6fA1 THR 161 HB 0.02 0.06 0.22 -0.04 4.32 4.58 1r6fA1 THR 161 HG23 0.04 -0.02 -0.03 -0.04 1.22 1.17 1r6fA1 ALA 162 H 0.00 0.70 -0.10 -0.55 8.40 8.46 1r6fA1 ALA 162 HA -0.01 -0.01 0.48 -0.75 4.34 4.04 1r6fA1 ALA 162 HB3 -0.04 0.03 -0.08 -0.04 1.41 1.28 1r6fA1 GLU 163 H 0.02 0.53 -0.12 -0.55 8.60 8.48 1r6fA1 GLU 163 HA 0.08 0.02 0.39 -0.75 4.29 4.02 1r6fA1 GLU 163 HB2 0.08 0.15 0.22 -0.04 2.09 2.51 1r6fA1 GLU 163 HB3 0.13 0.09 0.13 -0.04 1.99 2.30 1r6fA1 GLU 163 HG2 0.48 -0.02 -0.05 -0.04 2.34 2.70 1r6fA1 GLU 163 HG3 0.35 0.03 0.07 -0.04 2.34 2.75 1r6fA1 LEU 164 H 0.08 0.50 -0.31 -0.55 8.37 8.09 1r6fA1 LEU 164 HA 0.19 -0.03 0.34 -0.75 4.35 4.10 1r6fA1 LEU 164 HB2 0.05 0.06 0.07 -0.04 1.64 1.78 1r6fA1 LEU 164 HB3 0.06 0.10 0.15 -0.04 1.64 1.91 1r6fA1 LEU 164 HG 0.06 -0.01 -0.11 -0.04 1.64 1.54 1r6fA1 LEU 164 HD13 0.04 -0.03 0.05 -0.04 0.93 0.94 1r6fA1 LEU 164 HD23 0.03 -0.00 -0.06 -0.04 0.89 0.82 1r6fA1 LYS 165 H 0.06 0.59 -0.11 -0.55 8.42 8.42 1r6fA1 LYS 165 HA 0.10 -0.01 0.44 -0.75 4.32 4.10 1r6fA1 LYS 165 HB2 0.07 0.18 0.26 -0.04 1.87 2.35 1r6fA1 LYS 165 HB3 0.17 -0.02 0.08 -0.04 1.79 1.97 1r6fA1 LYS 165 HG2 0.16 0.02 0.05 -0.04 1.46 1.64 1r6fA1 LYS 165 HG3 0.10 -0.05 0.07 -0.04 1.46 1.54 1r6fA1 LYS 165 HD2 0.08 0.02 -0.04 -0.04 1.69 1.70 1r6fA1 LYS 165 HD3 0.08 -0.01 0.01 -0.04 1.68 1.71 1r6fA1 LYS 165 HE2 0.05 -0.04 -0.00 -0.04 2.99 2.96 1r6fA1 LYS 165 HE3 0.06 -0.03 -0.00 -0.04 2.99 2.98 1r6fA1 ILE 166 H -0.02 0.59 -0.04 -0.55 8.25 8.22 1r6fA1 ILE 166 HA 0.09 -0.01 0.40 -0.75 4.18 3.91 1r6fA1 ILE 166 HB -0.32 0.19 0.16 -0.04 1.89 1.88 1r6fA1 ILE 166 HG12 -0.29 -0.03 0.03 -0.04 1.49 1.16 1r6fA1 ILE 166 HG13 -0.33 0.01 0.08 -0.04 1.21 0.93 1r6fA1 ILE 166 HG23 -1.03 -0.02 -0.12 -0.04 0.93 -0.28 1r6fA1 ILE 166 HD13 -0.31 0.00 -0.03 -0.04 0.88 0.50 1r6fA1 TYR 167 H 0.16 0.59 -0.15 -0.55 8.29 8.35 1r6fA1 TYR 167 HA 0.07 -0.02 0.50 -0.75 4.56 4.36 1r6fA1 TYR 167 HB2 0.07 0.11 0.16 -0.04 3.06 3.36 1r6fA1 TYR 167 HB3 0.07 -0.06 -0.05 -0.04 2.98 2.89 1r6fA1 TYR 167 HD2 0.13 0.03 -0.05 -0.04 7.15 7.22 1r6fA1 TYR 167 HE2 0.10 -0.03 -0.05 -0.04 6.85 6.83 1r6fA1 SER 168 H 0.15 0.77 0.02 -0.55 8.46 8.85 1r6fA1 SER 168 HA 0.09 -0.06 0.51 -0.75 4.49 4.27 1r6fA1 SER 168 HB2 0.08 0.16 0.20 -0.04 3.95 4.35 1r6fA1 SER 168 HB3 0.05 -0.07 0.05 -0.04 3.93 3.92 1r6fA1 VAL 169 H 0.07 0.53 -0.26 -0.55 8.24 8.03 1r6fA1 VAL 169 HA 0.01 0.02 0.59 -0.75 4.13 4.00 1r6fA1 VAL 169 HB 0.01 0.17 0.19 -0.04 2.12 2.45 1r6fA1 VAL 169 HG13 -0.05 -0.03 -0.07 -0.04 0.97 0.77 1r6fA1 VAL 169 HG23 -0.01 0.05 0.04 -0.04 0.95 0.99 1r6fA1 ILE 170 H 0.02 0.54 0.01 -0.55 8.25 8.27 1r6fA1 ILE 170 HA 0.02 -0.05 0.40 -0.75 4.18 3.80 1r6fA1 ILE 170 HB 0.08 0.16 0.24 -0.04 1.89 2.33 1r6fA1 ILE 170 HG12 0.02 -0.12 0.08 -0.04 1.49 1.43 1r6fA1 ILE 170 HG13 -0.05 0.02 0.07 -0.04 1.21 1.20 1r6fA1 ILE 170 HG23 0.07 -0.03 -0.12 -0.04 0.93 0.81 1r6fA1 ILE 170 HD13 -0.06 0.01 -0.03 -0.04 0.88 0.76 1r6fA1 GLN 171 H 0.09 0.73 -0.06 -0.55 8.47 8.69 1r6fA1 GLN 171 HA 0.06 -0.06 0.36 -0.75 4.36 3.96 1r6fA1 GLN 171 HB2 0.09 0.14 0.10 -0.04 2.15 2.44 1r6fA1 GLN 171 HB3 0.06 0.08 0.13 -0.04 2.02 2.25 1r6fA1 GLN 171 HG2 0.04 -0.02 -0.07 -0.04 2.40 2.31 1r6fA1 GLN 171 HG3 0.05 -0.06 0.00 -0.04 2.39 2.33 1r6fA1 GLN 171 HE21 0.03 -0.00 -0.03 -0.04 6.97 6.93 1r6fA1 GLN 171 HE22 0.05 0.03 0.01 -0.04 7.69 7.74 1r6fA1 ALA 172 H 0.04 0.61 -0.06 -0.55 8.40 8.44 1r6fA1 ALA 172 HA 0.02 -0.03 0.44 -0.75 4.34 4.02 1r6fA1 ALA 172 HB3 0.01 0.02 0.12 -0.04 1.41 1.53 1r6fA1 GLU 173 H 0.04 0.57 -0.21 -0.55 8.60 8.45 1r6fA1 GLU 173 HA 0.09 0.01 0.59 -0.75 4.29 4.22 1r6fA1 GLU 173 HB2 0.04 0.10 0.13 -0.04 2.09 2.32 1r6fA1 GLU 173 HB3 0.05 0.11 0.20 -0.04 1.99 2.31 1r6fA1 GLU 173 HG2 0.03 -0.08 0.04 -0.04 2.34 2.29 1r6fA1 GLU 173 HG3 0.09 -0.03 -0.08 -0.04 2.34 2.27 1r6fA1 ILE 174 H 0.06 0.82 0.08 -0.55 8.25 8.65 1r6fA1 ILE 174 HA 0.08 -0.04 0.43 -0.75 4.18 3.89 1r6fA1 ILE 174 HB 0.04 0.19 0.15 -0.04 1.89 2.22 1r6fA1 ILE 174 HG12 -0.00 -0.10 -0.04 -0.04 1.49 1.30 1r6fA1 ILE 174 HG13 0.03 0.06 0.01 -0.04 1.21 1.26 1r6fA1 ILE 174 HG23 0.02 -0.04 -0.22 -0.04 0.93 0.65 1r6fA1 ILE 174 HD13 -0.01 -0.02 -0.19 -0.04 0.88 0.62 1r6fA1 ASN 175 H 0.04 0.64 -0.09 -0.55 8.53 8.58 1r6fA1 ASN 175 HA 0.03 -0.02 0.33 -0.75 4.76 4.34 1r6fA1 ASN 175 HB2 0.02 -0.02 0.08 -0.04 2.88 2.92 1r6fA1 ASN 175 HB3 0.02 0.10 0.15 -0.04 2.79 3.02 1r6fA1 ASN 175 HD21 0.01 0.01 -0.05 -0.04 7.03 6.96 1r6fA1 ASN 175 HD22 0.02 -0.03 0.01 -0.04 7.74 7.70 1r6fA1 LYS 176 H 0.01 0.50 -0.18 -0.55 8.42 8.19 1r6fA1 LYS 176 HA -0.06 -0.00 0.28 -0.75 4.32 3.79 1r6fA1 LYS 176 HB2 -0.08 0.18 0.25 -0.04 1.87 2.18 1r6fA1 LYS 176 HB3 -0.29 -0.05 -0.01 -0.04 1.79 1.40 1r6fA1 LYS 176 HG2 -0.04 -0.06 0.10 -0.04 1.46 1.42 1r6fA1 LYS 176 HG3 -0.04 0.07 0.08 -0.04 1.46 1.52 1r6fA1 LYS 176 HD2 -0.09 -0.01 0.01 -0.04 1.69 1.56 1r6fA1 LYS 176 HD3 -0.13 -0.03 0.02 -0.04 1.68 1.50 1r6fA1 LYS 176 HE2 -0.05 -0.01 0.00 -0.04 2.99 2.89 1r6fA1 LYS 176 HE3 -0.04 -0.02 0.01 -0.04 2.99 2.90 1r6fA1 HIS 177 H 0.06 0.47 -0.23 -0.55 8.41 8.17 1r6fA1 HIS 177 HA -0.02 0.01 0.42 -0.75 4.63 4.29 1r6fA1 HIS 177 HB2 -0.00 0.05 0.08 -0.04 3.26 3.34 1r6fA1 HIS 177 HB3 -0.02 0.26 0.01 -0.04 3.20 3.41 1r6fA1 HIS 177 HD2 -0.00 0.40 0.11 -0.04 6.97 7.43 1r6fA1 HIS 177 HE1 -0.01 0.00 0.02 -0.04 7.75 7.72 1r6fA1 LEU 178 H 0.06 0.49 -0.18 -0.55 8.37 8.18 1r6fA1 LEU 178 HA -0.05 -0.07 0.34 -0.75 4.35 3.81 1r6fA1 LEU 178 HB2 0.04 0.12 0.11 -0.04 1.64 1.87 1r6fA1 LEU 178 HB3 0.05 -0.04 0.03 -0.04 1.64 1.64 1r6fA1 LEU 178 HG 0.05 0.41 0.07 -0.04 1.64 2.13 1r6fA1 LEU 178 HD13 0.05 -0.05 -0.07 -0.04 0.93 0.82 1r6fA1 LEU 178 HD23 0.04 -0.05 -0.25 -0.04 0.89 0.59 1r6fA1 SER 179 H 0.00 0.62 -0.12 -0.55 8.46 8.42 1r6fA1 SER 179 HA 0.03 -0.01 0.19 -0.75 4.49 3.95 1r6fA1 SER 179 HB2 -0.02 0.07 0.10 -0.04 3.95 4.06 1r6fA1 SER 179 HB3 -0.01 -0.03 -0.03 -0.04 3.93 3.82 1r6fA1 SER 180 H -0.05 0.38 -0.18 -0.55 8.46 8.07 1r6fA1 SER 180 HA -0.01 0.18 0.95 -0.75 4.49 4.85 1r6fA1 SER 180 HB2 -0.09 -0.00 0.11 -0.04 3.95 3.92 1r6fA1 SER 180 HB3 -0.04 -0.05 0.04 -0.04 3.93 3.83 1r6fA1 SER 181 H -0.05 0.45 0.14 -0.55 8.46 8.46 1r6fA1 SER 181 HA -0.03 0.24 1.02 -0.75 4.49 4.96 1r6fA1 SER 181 HB2 -0.03 -0.04 0.19 -0.04 3.95 4.03 1r6fA1 SER 181 HB3 -0.01 -0.01 -0.04 -0.04 3.93 3.83 1r6fA1 GLY 182 H -0.15 0.40 0.12 -0.55 8.43 8.26 1r6fA1 GLY 182 HA2 -0.46 0.07 0.50 -0.51 4.01 3.62 1r6fA1 GLY 182 HA3 -1.71 0.06 0.64 -0.51 4.01 2.48 1r6fA1 THR 183 H -0.14 0.21 -0.37 -0.55 8.28 7.44 1r6fA1 THR 183 HA -0.07 0.22 1.14 -0.75 4.39 4.92 1r6fA1 THR 183 HB -0.05 -0.01 0.02 -0.04 4.32 4.24 1r6fA1 THR 183 HG23 -0.02 -0.03 -0.22 -0.04 1.22 0.90 1r6fA1 ILE 184 H 0.05 0.70 0.28 -0.55 8.25 8.73 1r6fA1 ILE 184 HA -0.06 0.23 1.06 -0.75 4.18 4.65 1r6fA1 ILE 184 HB 0.08 0.05 0.01 -0.04 1.89 1.99 1r6fA1 ILE 184 HG12 0.00 -0.11 -0.29 -0.04 1.49 1.05 1r6fA1 ILE 184 HG13 -0.13 0.13 -0.18 -0.04 1.21 0.99 1r6fA1 ILE 184 HG23 0.10 -0.03 0.06 -0.04 0.93 1.02 1r6fA1 ILE 184 HD13 -0.03 -0.01 -0.15 -0.04 0.88 0.65 1r6fA1 ASN 185 H -0.13 0.27 0.07 -0.55 8.53 8.19 1r6fA1 ASN 185 HA 0.03 0.20 1.03 -0.75 4.76 5.26 1r6fA1 ASN 185 HB2 -0.02 0.05 0.03 -0.04 2.88 2.90 1r6fA1 ASN 185 HB3 -0.06 0.08 0.03 -0.04 2.79 2.80 1r6fA1 ASN 185 HD21 0.05 -0.07 -0.04 -0.04 7.03 6.93 1r6fA1 ASN 185 HD22 0.01 0.05 -0.05 -0.04 7.74 7.70 1r6fA1 ILE 186 H 0.09 0.61 0.18 -0.55 8.25 8.59 1r6fA1 ILE 186 HA 0.02 0.18 0.89 -0.75 4.18 4.51 1r6fA1 ILE 186 HB 0.07 -0.14 0.07 -0.04 1.89 1.84 1r6fA1 ILE 186 HG12 0.18 0.06 -0.09 -0.04 1.49 1.59 1r6fA1 ILE 186 HG13 0.13 -0.07 -0.24 -0.04 1.21 0.98 1r6fA1 ILE 186 HG23 0.07 0.03 -0.25 -0.04 0.93 0.73 1r6fA1 ILE 186 HD13 0.17 0.06 -0.10 -0.04 0.88 0.97 1r6fA1 HIS 187 H 0.12 0.12 -0.03 -0.55 8.41 8.07 1r6fA1 HIS 187 HA 0.01 0.18 0.81 -0.75 4.63 4.87 1r6fA1 HIS 187 HB2 0.02 0.05 0.09 -0.04 3.26 3.38 1r6fA1 HIS 187 HB3 0.00 -0.00 0.25 -0.04 3.20 3.40 1r6fA1 HIS 187 HD2 0.01 0.01 -0.01 -0.04 6.97 6.93 1r6fA1 HIS 187 HE1 -0.00 0.06 0.04 -0.04 7.75 7.81 1r6fA1 ASP 188 H -0.28 0.15 0.13 -0.55 8.40 7.86 1r6fA1 ASP 188 HA -0.28 0.13 0.33 -0.75 4.63 4.06 1r6fA1 ASP 188 HB2 -0.11 0.09 0.16 -0.04 2.71 2.80 1r6fA1 ASP 188 HB3 -0.24 -0.00 0.16 -0.04 2.70 2.57 1r6fA1 LYS 189 H -0.02 -0.10 -0.50 -0.55 8.42 7.25 1r6fA1 LYS 189 HA -0.04 0.37 1.02 -0.75 4.32 4.92 1r6fA1 LYS 189 HB2 -0.03 -0.11 0.01 -0.04 1.87 1.71 1r6fA1 LYS 189 HB3 -0.04 0.03 0.17 -0.04 1.79 1.91 1r6fA1 LYS 189 HG2 -0.02 0.08 0.01 -0.04 1.46 1.49 1r6fA1 LYS 189 HG3 -0.02 -0.03 -0.42 -0.04 1.46 0.94 1r6fA1 LYS 189 HD2 -0.01 -0.07 -0.05 -0.04 1.69 1.52 1r6fA1 LYS 189 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.64 1r6fA1 LYS 189 HE2 -0.01 -0.02 -0.07 -0.04 2.99 2.86 1r6fA1 LYS 189 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 1r6fA1 SER 190 H -0.04 0.48 -0.29 -0.55 8.46 8.06 1r6fA1 SER 190 HA -0.06 0.14 0.39 -0.75 4.49 4.21 1r6fA1 SER 190 HB2 0.00 -0.17 -0.17 -0.04 3.95 3.58 1r6fA1 SER 190 HB3 -0.02 0.11 0.00 -0.04 3.93 3.98 1r6fA1 ILE 191 H -0.03 0.05 0.17 -0.55 8.25 7.89 1r6fA1 ILE 191 HA -0.01 0.10 0.57 -0.75 4.18 4.09 1r6fA1 ILE 191 HB -0.02 0.07 -0.07 -0.04 1.89 1.84 1r6fA1 ILE 191 HG12 0.01 0.03 0.08 -0.04 1.49 1.57 1r6fA1 ILE 191 HG13 -0.01 -0.18 0.14 -0.04 1.21 1.12 1r6fA1 ILE 191 HG23 0.02 0.02 0.05 -0.04 0.93 0.98 1r6fA1 ILE 191 HD13 -0.01 0.01 -0.13 -0.04 0.88 0.71 1r6fA1 ASN 192 H -0.02 0.15 0.05 -0.55 8.53 8.16 1r6fA1 ASN 192 HA -0.00 0.11 0.62 -0.75 4.76 4.73 1r6fA1 ASN 192 HB2 -0.01 0.07 -0.00 -0.04 2.88 2.90 1r6fA1 ASN 192 HB3 -0.01 -0.00 0.09 -0.04 2.79 2.83 1r6fA1 ASN 192 HD21 0.04 0.16 0.07 -0.04 7.03 7.25 1r6fA1 ASN 192 HD22 0.01 -0.04 -0.02 -0.04 7.74 7.64 1r6fA1 LEU 193 H 0.01 0.88 0.22 -0.55 8.37 8.93 1r6fA1 LEU 193 HA 0.01 0.08 0.43 -0.75 4.35 4.12 1r6fA1 LEU 193 HB2 -0.01 0.06 0.03 -0.04 1.64 1.68 1r6fA1 LEU 193 HB3 -0.03 -0.03 0.05 -0.04 1.64 1.59 1r6fA1 LEU 193 HG -0.01 0.03 -0.10 -0.04 1.64 1.52 1r6fA1 LEU 193 HD13 -0.11 0.00 -0.14 -0.04 0.93 0.64 1r6fA1 LEU 193 HD23 -0.06 -0.01 -0.05 -0.04 0.89 0.72 1r6fA1 MET 194 H 0.05 -0.04 -0.19 -0.55 8.47 7.75 1r6fA1 MET 194 HA 0.25 0.12 0.54 -0.75 4.52 4.68 1r6fA1 MET 194 HB2 0.07 0.09 0.01 -0.04 2.15 2.29 1r6fA1 MET 194 HB3 0.08 -0.09 0.13 -0.04 2.03 2.11 1r6fA1 MET 194 HG2 0.12 0.05 -0.06 -0.04 2.63 2.71 1r6fA1 MET 194 HG3 0.21 -0.05 -0.05 -0.04 2.56 2.62 1r6fA1 MET 194 HE3 -0.17 0.05 -0.20 -0.04 2.10 1.74 1r6fA1 ASP 195 H 0.17 0.46 -0.13 -0.55 8.40 8.36 1r6fA1 ASP 195 HA -0.06 0.08 0.77 -0.75 4.63 4.67 1r6fA1 ASP 195 HB2 -0.03 0.12 -0.42 -0.04 2.71 2.34 1r6fA1 ASP 195 HB3 -0.11 0.08 -0.02 -0.04 2.70 2.61 1r6fA1 LYS 196 H -0.37 0.22 0.06 -0.55 8.42 7.78 1r6fA1 LYS 196 HA -1.53 0.08 0.18 -0.75 4.32 2.29 1r6fA1 LYS 196 HB2 -0.50 -0.05 -0.03 -0.04 1.87 1.25 1r6fA1 LYS 196 HB3 -0.58 0.05 0.04 -0.04 1.79 1.26 1r6fA1 LYS 196 HG2 -0.15 -0.04 -0.05 -0.04 1.46 1.17 1r6fA1 LYS 196 HG3 -0.11 0.27 -0.40 -0.04 1.46 1.18 1r6fA1 LYS 196 HD2 0.01 -0.14 -0.60 -0.04 1.69 0.91 1r6fA1 LYS 196 HD3 -0.02 -0.02 -0.34 -0.04 1.68 1.26 1r6fA1 LYS 196 HE2 -0.03 0.10 -0.16 -0.04 2.99 2.86 1r6fA1 LYS 196 HE3 0.00 -0.09 -0.21 -0.04 2.99 2.66 1r6fA1 ASN 197 H -0.21 0.09 -0.34 -0.55 8.53 7.53 1r6fA1 ASN 197 HA -0.08 0.18 0.50 -0.75 4.76 4.60 1r6fA1 ASN 197 HB2 -0.11 -0.04 0.03 -0.04 2.88 2.72 1r6fA1 ASN 197 HB3 -0.09 0.05 0.03 -0.04 2.79 2.74 1r6fA1 ASN 197 HD21 -0.04 0.02 0.00 -0.04 7.03 6.97 1r6fA1 ASN 197 HD22 -0.06 -0.01 -0.01 -0.04 7.74 7.63 1r6fA1 LEU 198 H -0.38 0.53 -0.18 -0.55 8.37 7.80 1r6fA1 LEU 198 HA -0.30 0.11 0.63 -0.75 4.35 4.03 1r6fA1 LEU 198 HB2 -1.02 0.20 0.14 -0.04 1.64 0.91 1r6fA1 LEU 198 HB3 -0.82 -0.02 0.10 -0.04 1.64 0.85 1r6fA1 LEU 198 HG -0.24 -0.10 -0.00 -0.04 1.64 1.26 1r6fA1 LEU 198 HD13 -0.16 0.00 0.02 -0.04 0.93 0.75 1r6fA1 LEU 198 HD23 -0.16 -0.01 0.01 -0.04 0.89 0.70 1r6fA1 TYR 199 H -0.14 0.26 -0.36 -0.55 8.29 7.49 1r6fA1 TYR 199 HA 0.06 0.29 0.96 -0.75 4.56 5.12 1r6fA1 TYR 199 HB2 0.36 -0.02 0.01 -0.04 3.06 3.36 1r6fA1 TYR 199 HB3 0.27 -0.02 0.12 -0.04 2.98 3.30 1r6fA1 TYR 199 HD2 -0.03 -0.01 -0.14 -0.04 7.15 6.94 1r6fA1 TYR 199 HE2 0.02 -0.01 -0.09 -0.04 6.85 6.72 1r6fA1 GLY 200 H 0.01 0.18 -0.06 -0.55 8.43 8.01 1r6fA1 GLY 200 HA2 -0.06 0.05 0.26 -0.51 4.01 3.75 1r6fA1 GLY 200 HA3 -0.12 0.17 0.76 -0.51 4.01 4.31 1r6fA1 TYR 201 H 0.20 0.31 0.08 -0.55 8.29 8.33 1r6fA1 TYR 201 HA 0.02 0.16 0.73 -0.75 4.56 4.72 1r6fA1 TYR 201 HB2 -0.06 0.04 0.04 -0.04 3.06 3.03 1r6fA1 TYR 201 HB3 0.06 -0.11 0.03 -0.04 2.98 2.91 1r6fA1 TYR 201 HD2 0.13 -0.04 -0.17 -0.04 7.15 7.03 1r6fA1 TYR 201 HE2 0.15 0.06 -0.09 -0.04 6.85 6.92 1r6fA1 THR 202 H 0.08 0.15 0.16 -0.55 8.28 8.12 1r6fA1 THR 202 HA 0.01 0.23 0.88 -0.75 4.39 4.76 1r6fA1 THR 202 HB 0.00 0.01 0.15 -0.04 4.32 4.45 1r6fA1 THR 202 HG23 -0.02 0.03 -0.13 -0.04 1.22 1.07 1r6fA1 ASP 203 H 0.12 0.13 -0.02 -0.55 8.40 8.08 1r6fA1 ASP 203 HA 0.03 0.21 0.82 -0.75 4.63 4.94 1r6fA1 ASP 203 HB2 0.04 0.18 -0.11 -0.04 2.71 2.78 1r6fA1 ASP 203 HB3 0.07 -0.04 0.08 -0.04 2.70 2.77 1r6fA1 GLU 204 H 0.03 0.26 0.12 -0.55 8.60 8.46 1r6fA1 GLU 204 HA 0.08 0.04 0.17 -0.75 4.29 3.84 1r6fA1 GLU 204 HB2 0.02 0.04 0.11 -0.04 2.09 2.22 1r6fA1 GLU 204 HB3 0.01 0.02 0.08 -0.04 1.99 2.07 1r6fA1 GLU 204 HG2 0.03 0.07 -0.01 -0.04 2.34 2.39 1r6fA1 GLU 204 HG3 0.01 0.05 -0.12 -0.04 2.34 2.23 1r6fA1 GLU 205 H 0.01 0.08 -0.13 -0.55 8.60 8.01 1r6fA1 GLU 205 HA -0.07 0.14 0.37 -0.75 4.29 3.98 1r6fA1 GLU 205 HB2 -0.01 0.01 0.07 -0.04 2.09 2.12 1r6fA1 GLU 205 HB3 0.00 -0.03 -0.01 -0.04 1.99 1.92 1r6fA1 GLU 205 HG2 -0.01 0.03 -0.04 -0.04 2.34 2.27 1r6fA1 GLU 205 HG3 -0.03 0.03 -0.15 -0.04 2.34 2.15 1r6fA1 ILE 206 H 0.05 0.08 -0.21 -0.55 8.25 7.62 1r6fA1 ILE 206 HA 0.03 0.12 0.44 -0.75 4.18 4.01 1r6fA1 ILE 206 HB 0.19 -0.01 0.13 -0.04 1.89 2.16 1r6fA1 ILE 206 HG12 0.06 -0.08 0.03 -0.04 1.49 1.45 1r6fA1 ILE 206 HG13 0.08 0.05 0.02 -0.04 1.21 1.31 1r6fA1 ILE 206 HG23 0.23 0.02 -0.07 -0.04 0.93 1.07 1r6fA1 ILE 206 HD13 0.04 0.01 -0.06 -0.04 0.88 0.83 1r6fA1 PHE 207 H 0.13 0.36 -0.17 -0.55 8.34 8.10 1r6fA1 PHE 207 HA -0.76 -0.02 0.29 -0.75 4.62 3.39 1r6fA1 PHE 207 HB2 -0.14 -0.08 0.04 -0.04 3.15 2.93 1r6fA1 PHE 207 HB3 -0.18 0.25 0.09 -0.04 3.06 3.18 1r6fA1 PHE 207 HD2 -0.43 0.03 -0.02 -0.04 7.28 6.82 1r6fA1 PHE 207 HE2 0.04 0.03 -0.16 -0.04 7.38 7.25 1r6fA1 PHE 207 HZ 0.15 0.08 -0.18 -0.04 7.32 7.33 1r6fA1 LYS 208 H -0.27 0.31 -0.40 -0.55 8.42 7.50 1r6fA1 LYS 208 HA -1.40 0.03 0.45 -0.75 4.32 2.64 1r6fA1 LYS 208 HB2 -0.30 0.14 0.12 -0.04 1.87 1.78 1r6fA1 LYS 208 HB3 -0.50 -0.00 0.07 -0.04 1.79 1.32 1r6fA1 LYS 208 HG2 -1.31 -0.03 -0.02 -0.04 1.46 0.06 1r6fA1 LYS 208 HG3 -0.38 0.20 0.05 -0.04 1.46 1.29 1r6fA1 LYS 208 HD2 -0.16 -0.08 -0.07 -0.04 1.69 1.35 1r6fA1 LYS 208 HD3 -0.23 0.02 -0.01 -0.04 1.68 1.42 1r6fA1 LYS 208 HE2 -0.03 0.03 -0.03 -0.04 2.99 2.92 1r6fA1 LYS 208 HE3 -0.19 -0.00 -0.05 -0.04 2.99 2.71 1r6fA1 ALA 209 H -0.16 0.55 -0.22 -0.55 8.40 8.02 1r6fA1 ALA 209 HA -0.07 0.13 0.73 -0.75 4.34 4.38 1r6fA1 ALA 209 HB3 -0.02 -0.01 0.11 -0.04 1.41 1.45 1r6fA1 SER 210 H -0.25 0.43 -0.36 -0.55 8.46 7.74 1r6fA1 SER 210 HA -0.02 0.10 0.57 -0.75 4.49 4.39 1r6fA1 SER 210 HB2 -0.07 -0.10 0.12 -0.04 3.95 3.85 1r6fA1 SER 210 HB3 -0.42 0.04 0.10 -0.04 3.93 3.61 1r6fA1 ALA 211 H 0.01 0.19 0.18 -0.55 8.40 8.22 1r6fA1 ALA 211 HA -0.04 0.13 0.49 -0.75 4.34 4.17 1r6fA1 ALA 211 HB3 -0.01 0.02 0.03 -0.04 1.41 1.42 1r6fA1 GLU 212 H -0.06 0.08 -0.14 -0.55 8.60 7.93 1r6fA1 GLU 212 HA -0.19 0.09 0.42 -0.75 4.29 3.86 1r6fA1 GLU 212 HB2 -0.10 -0.05 0.07 -0.04 2.09 1.97 1r6fA1 GLU 212 HB3 -0.45 0.05 -0.05 -0.04 1.99 1.50 1r6fA1 GLU 212 HG2 -0.41 0.06 0.03 -0.04 2.34 1.97 1r6fA1 GLU 212 HG3 -0.27 0.06 0.09 -0.04 2.34 2.17 1r6fA1 TYR 213 H -0.26 0.14 -0.29 -0.55 8.29 7.33 1r6fA1 TYR 213 HA -0.44 -0.01 0.32 -0.75 4.56 3.68 1r6fA1 TYR 213 HB2 -1.59 -0.05 -0.00 -0.04 3.06 1.38 1r6fA1 TYR 213 HB3 -0.55 0.21 0.10 -0.04 2.98 2.69 1r6fA1 TYR 213 HD2 -0.51 0.05 -0.16 -0.04 7.15 6.48 1r6fA1 TYR 213 HE2 -0.09 0.00 -0.07 -0.04 6.85 6.66 1r6fA1 LYS 214 H -0.09 0.51 -0.10 -0.55 8.42 8.18 1r6fA1 LYS 214 HA -0.14 0.05 0.42 -0.75 4.32 3.90 1r6fA1 LYS 214 HB2 -0.06 0.02 0.10 -0.04 1.87 1.89 1r6fA1 LYS 214 HB3 -0.06 -0.01 -0.03 -0.04 1.79 1.65 1r6fA1 LYS 214 HG2 -0.02 -0.02 0.00 -0.04 1.46 1.38 1r6fA1 LYS 214 HG3 0.00 0.09 -0.05 -0.04 1.46 1.47 1r6fA1 LYS 214 HD2 -0.03 -0.06 -0.17 -0.04 1.69 1.40 1r6fA1 LYS 214 HD3 -0.02 -0.04 -0.04 -0.04 1.68 1.54 1r6fA1 LYS 214 HE2 -0.01 -0.06 -0.05 -0.04 2.99 2.83 1r6fA1 LYS 214 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.89 1r6fA1 ILE 215 H -0.13 0.34 -0.38 -0.55 8.25 7.53 1r6fA1 ILE 215 HA -0.05 0.12 0.53 -0.75 4.18 4.03 1r6fA1 ILE 215 HB -0.08 0.09 0.16 -0.04 1.89 2.02 1r6fA1 ILE 215 HG12 -0.01 0.00 0.06 -0.04 1.49 1.50 1r6fA1 ILE 215 HG13 -0.05 0.11 0.09 -0.04 1.21 1.32 1r6fA1 ILE 215 HG23 0.13 -0.00 -0.07 -0.04 0.93 0.94 1r6fA1 ILE 215 HD13 0.01 -0.02 0.03 -0.04 0.88 0.86 1r6fA1 LEU 216 H -0.19 0.52 0.04 -0.55 8.37 8.20 1r6fA1 LEU 216 HA -0.04 0.01 0.21 -0.75 4.35 3.77 1r6fA1 LEU 216 HB2 -0.19 0.02 0.07 -0.04 1.64 1.50 1r6fA1 LEU 216 HB3 -0.06 -0.09 -0.03 -0.04 1.64 1.41 1r6fA1 LEU 216 HG -0.17 0.03 0.03 -0.04 1.64 1.49 1r6fA1 LEU 216 HD13 0.01 -0.03 -0.16 -0.04 0.93 0.70 1r6fA1 LEU 216 HD23 -0.07 -0.04 -0.18 -0.04 0.89 0.57 1r6fA1 GLU 217 H -0.37 0.45 -0.51 -0.55 8.60 7.62 1r6fA1 GLU 217 HA -0.23 0.06 0.37 -0.75 4.29 3.74 1r6fA1 GLU 217 HB2 -0.33 -0.08 0.08 -0.04 2.09 1.72 1r6fA1 GLU 217 HB3 -1.09 -0.04 0.02 -0.04 1.99 0.84 1r6fA1 GLU 217 HG2 -0.49 0.05 0.03 -0.04 2.34 1.89 1r6fA1 GLU 217 HG3 -0.23 0.14 -0.14 -0.04 2.34 2.07 1r6fA1 LYS 218 H -0.12 0.45 -0.29 -0.55 8.42 7.91 1r6fA1 LYS 218 HA -0.06 0.03 0.63 -0.75 4.32 4.16 1r6fA1 LYS 218 HB2 -0.05 0.26 0.19 -0.04 1.87 2.23 1r6fA1 LYS 218 HB3 -0.04 -0.12 0.08 -0.04 1.79 1.67 1r6fA1 LYS 218 HG2 -0.05 -0.09 0.08 -0.04 1.46 1.36 1r6fA1 LYS 218 HG3 -0.07 0.02 0.04 -0.04 1.46 1.41 1r6fA1 LYS 218 HD2 -0.05 0.07 0.09 -0.04 1.69 1.77 1r6fA1 LYS 218 HD3 -0.04 0.05 0.10 -0.04 1.68 1.75 1r6fA1 LYS 218 HE2 -0.04 -0.05 0.01 -0.04 2.99 2.87 1r6fA1 LYS 218 HE3 -0.04 -0.04 -0.01 -0.04 2.99 2.85 1r6fA1 MET 219 H -0.04 0.24 -0.35 -0.55 8.47 7.76 1r6fA1 MET 219 HA -0.01 0.04 0.44 -0.75 4.52 4.24 1r6fA1 MET 219 HB2 0.02 0.09 0.05 -0.04 2.15 2.26 1r6fA1 MET 219 HB3 0.05 -0.01 -0.07 -0.04 2.03 1.96 1r6fA1 MET 219 HG2 0.05 0.11 -0.01 -0.04 2.63 2.75 1r6fA1 MET 219 HG3 0.20 -0.16 -0.05 -0.04 2.56 2.52 1r6fA1 MET 219 HE3 0.02 -0.05 -0.20 -0.04 2.10 1.82 1r6fA1 PRO 220 HA -0.00 0.10 0.61 -0.51 4.44 4.64 1r6fA1 PRO 220 HB2 0.01 0.03 0.07 -0.04 2.28 2.35 1r6fA1 PRO 220 HB3 0.00 0.02 0.13 -0.04 2.02 2.14 1r6fA1 PRO 220 HG2 0.02 -0.10 0.02 -0.04 2.03 1.92 1r6fA1 PRO 220 HG3 0.00 0.04 0.07 -0.04 2.03 2.09 1r6fA1 PRO 220 HD2 0.01 0.17 0.16 -0.04 3.68 3.97 1r6fA1 PRO 220 HD3 -0.01 0.14 0.19 -0.04 3.65 3.92 1r6fA1 GLN 221 H 0.01 0.15 0.20 -0.55 8.47 8.28 1r6fA1 GLN 221 HA 0.01 0.23 1.02 -0.75 4.36 4.86 1r6fA1 GLN 221 HB2 0.00 -0.06 0.01 -0.04 2.15 2.07 1r6fA1 GLN 221 HB3 0.00 -0.08 0.09 -0.04 2.02 1.99 1r6fA1 GLN 221 HG2 0.01 0.07 -0.28 -0.04 2.40 2.15 1r6fA1 GLN 221 HG3 -0.00 0.09 -0.27 -0.04 2.39 2.16 1r6fA1 GLN 221 HE21 0.02 -0.05 -0.12 -0.04 6.97 6.78 1r6fA1 GLN 221 HE22 -0.00 0.13 -0.13 -0.04 7.69 7.65 1r6fA1 THR 222 H -0.01 0.48 0.31 -0.55 8.28 8.52 1r6fA1 THR 222 HA -0.00 0.14 0.89 -0.75 4.39 4.66 1r6fA1 THR 222 HB -0.13 0.08 -0.06 -0.04 4.32 4.17 1r6fA1 THR 222 HG23 0.05 -0.00 -0.20 -0.04 1.22 1.03 1r6fA1 THR 223 H -0.02 0.15 0.15 -0.55 8.28 8.01 1r6fA1 THR 223 HA -0.02 0.12 0.71 -0.75 4.39 4.45 1r6fA1 THR 223 HB -0.02 -0.02 0.14 -0.04 4.32 4.38 1r6fA1 THR 223 HG23 -0.01 0.02 -0.02 -0.04 1.22 1.16 1r6fA1 ILE 224 H -0.03 0.64 0.41 -0.55 8.25 8.72 1r6fA1 ILE 224 HA -0.05 0.17 0.89 -0.75 4.18 4.43 1r6fA1 ILE 224 HB -0.04 0.06 0.07 -0.04 1.89 1.94 1r6fA1 ILE 224 HG12 -0.03 -0.03 -0.16 -0.04 1.49 1.23 1r6fA1 ILE 224 HG13 -0.02 -0.03 -0.13 -0.04 1.21 0.99 1r6fA1 ILE 224 HG23 -0.09 -0.01 -0.23 -0.04 0.93 0.56 1r6fA1 ILE 224 HD13 -0.02 -0.00 -0.24 -0.04 0.88 0.58 1r6fA1 GLN 225 H -0.03 0.31 0.15 -0.55 8.47 8.36 1r6fA1 GLN 225 HA -0.01 0.25 0.74 -0.75 4.36 4.58 1r6fA1 GLN 225 HB2 -0.01 -0.05 0.11 -0.04 2.15 2.15 1r6fA1 GLN 225 HB3 -0.01 0.09 -0.09 -0.04 2.02 1.97 1r6fA1 GLN 225 HG2 -0.01 0.03 -0.14 -0.04 2.40 2.24 1r6fA1 GLN 225 HG3 -0.01 0.01 -0.32 -0.04 2.39 2.03 1r6fA1 GLN 225 HE21 -0.00 -0.03 -0.05 -0.04 6.97 6.84 1r6fA1 GLN 225 HE22 -0.00 0.05 -0.09 -0.04 7.69 7.61 1r6fA1 VAL 226 H -0.01 0.26 -0.00 -0.55 8.24 7.94 1r6fA1 VAL 226 HA -0.01 0.14 0.72 -0.75 4.13 4.23 1r6fA1 VAL 226 HB -0.01 -0.38 0.26 -0.04 2.12 1.95 1r6fA1 VAL 226 HG13 -0.01 0.01 0.00 -0.04 0.97 0.93 1r6fA1 VAL 226 HG23 -0.01 0.04 0.01 -0.04 0.95 0.95 1r6fA1 ASP 227 H -0.01 0.05 0.13 -0.55 8.40 8.03 1r6fA1 ASP 227 HA -0.00 0.16 0.67 -0.75 4.63 4.70 1r6fA1 ASP 227 HB2 -0.00 0.02 0.12 -0.04 2.71 2.80 1r6fA1 ASP 227 HB3 -0.00 -0.01 0.02 -0.04 2.70 2.66 1r6fA1 GLY 228 H -0.00 0.11 0.10 -0.55 8.43 8.09 1r6fA1 GLY 228 HA2 -0.00 0.03 0.35 -0.51 4.01 3.88 1r6fA1 GLY 228 HA3 -0.00 -0.01 0.26 -0.51 4.01 3.75 1r6fA1 SER 229 H -0.00 0.42 0.30 -0.55 8.46 8.63 1r6fA1 SER 229 HA -0.00 0.20 1.02 -0.75 4.49 4.96 1r6fA1 SER 229 HB2 -0.00 -0.04 0.00 -0.04 3.95 3.87 1r6fA1 SER 229 HB3 -0.00 0.11 0.09 -0.04 3.93 4.09 1r6fA1 GLU 230 H -0.00 0.09 0.19 -0.55 8.60 8.33 1r6fA1 GLU 230 HA -0.01 0.25 0.86 -0.75 4.29 4.65 1r6fA1 GLU 230 HB2 -0.00 -0.02 0.14 -0.04 2.09 2.17 1r6fA1 GLU 230 HB3 -0.00 -0.04 0.11 -0.04 1.99 2.01 1r6fA1 GLU 230 HG2 -0.00 -0.02 -0.11 -0.04 2.34 2.16 1r6fA1 GLU 230 HG3 -0.01 0.11 0.10 -0.04 2.34 2.51 1r6fA1 LYS 231 H -0.01 0.56 0.31 -0.55 8.42 8.73 1r6fA1 LYS 231 HA -0.00 0.10 0.41 -0.75 4.32 4.08 1r6fA1 LYS 231 HB2 0.00 0.01 0.12 -0.04 1.87 1.96 1r6fA1 LYS 231 HB3 -0.00 0.06 -0.02 -0.04 1.79 1.79 1r6fA1 LYS 231 HG2 -0.01 -0.04 -0.10 -0.04 1.46 1.27 1r6fA1 LYS 231 HG3 -0.01 -0.02 -0.11 -0.04 1.46 1.27 1r6fA1 LYS 231 HD2 -0.01 -0.02 -0.15 -0.04 1.69 1.47 1r6fA1 LYS 231 HD3 -0.00 0.09 -0.28 -0.04 1.68 1.45 1r6fA1 LYS 231 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.93 1r6fA1 LYS 231 HE3 -0.01 -0.04 -0.04 -0.04 2.99 2.86 1r6fA1 LYS 232 H 0.01 0.19 0.16 -0.55 8.42 8.22 1r6fA1 LYS 232 HA -0.01 0.20 0.86 -0.75 4.32 4.62 1r6fA1 LYS 232 HB2 0.01 -0.03 0.06 -0.04 1.87 1.86 1r6fA1 LYS 232 HB3 0.01 0.04 -0.04 -0.04 1.79 1.76 1r6fA1 LYS 232 HG2 -0.00 0.00 -0.14 -0.04 1.46 1.28 1r6fA1 LYS 232 HG3 0.00 -0.02 -0.12 -0.04 1.46 1.27 1r6fA1 LYS 232 HD2 0.01 -0.00 -0.06 -0.04 1.69 1.60 1r6fA1 LYS 232 HD3 0.01 0.04 -0.08 -0.04 1.68 1.60 1r6fA1 LYS 232 HE2 0.00 0.01 -0.11 -0.04 2.99 2.84 1r6fA1 LYS 232 HE3 0.00 -0.03 -0.09 -0.04 2.99 2.84 1r6fA1 ILE 233 H -0.01 0.43 0.29 -0.55 8.25 8.42 1r6fA1 ILE 233 HA 0.01 0.20 0.85 -0.75 4.18 4.49 1r6fA1 ILE 233 HB -0.00 -0.11 -0.06 -0.04 1.89 1.68 1r6fA1 ILE 233 HG12 -0.03 0.20 -0.05 -0.04 1.49 1.57 1r6fA1 ILE 233 HG13 -0.02 -0.21 -0.25 -0.04 1.21 0.69 1r6fA1 ILE 233 HG23 -0.01 0.03 -0.30 -0.04 0.93 0.61 1r6fA1 ILE 233 HD13 -0.04 0.04 -0.27 -0.04 0.88 0.57 1r6fA1 VAL 234 H 0.02 0.04 0.11 -0.55 8.24 7.86 1r6fA1 VAL 234 HA 0.02 0.34 0.93 -0.75 4.13 4.67 1r6fA1 VAL 234 HB 0.03 -0.28 0.17 -0.04 2.12 2.00 1r6fA1 VAL 234 HG13 0.05 0.07 -0.08 -0.04 0.97 0.97 1r6fA1 VAL 234 HG23 0.01 0.08 -0.09 -0.04 0.95 0.91 1r6fA1 SER 235 H 0.02 0.18 -0.07 -0.55 8.46 8.05 1r6fA1 SER 235 HA 0.01 0.27 0.62 -0.75 4.49 4.63 1r6fA1 SER 235 HB2 0.02 0.24 0.18 -0.04 3.95 4.35 1r6fA1 SER 235 HB3 -0.00 0.04 0.05 -0.04 3.93 3.98 1r6fA1 ILE 236 H 0.02 0.23 0.23 -0.55 8.25 8.18 1r6fA1 ILE 236 HA 0.06 0.07 0.47 -0.75 4.18 4.03 1r6fA1 ILE 236 HB 0.03 -0.02 0.25 -0.04 1.89 2.11 1r6fA1 ILE 236 HG12 0.01 0.03 0.09 -0.04 1.49 1.58 1r6fA1 ILE 236 HG13 0.01 0.02 0.16 -0.04 1.21 1.36 1r6fA1 ILE 236 HG23 0.04 0.00 -0.07 -0.04 0.93 0.86 1r6fA1 ILE 236 HD13 0.01 0.02 0.04 -0.04 0.88 0.91 1r6fA1 LYS 237 H 0.07 0.54 -0.03 -0.55 8.42 8.45 1r6fA1 LYS 237 HA 0.06 0.04 0.48 -0.75 4.32 4.15 1r6fA1 LYS 237 HB2 0.11 -0.04 -0.08 -0.04 1.87 1.82 1r6fA1 LYS 237 HB3 0.12 -0.02 -0.01 -0.04 1.79 1.84 1r6fA1 LYS 237 HG2 0.05 0.03 -0.21 -0.04 1.46 1.29 1r6fA1 LYS 237 HG3 0.07 -0.01 -0.09 -0.04 1.46 1.38 1r6fA1 LYS 237 HD2 0.06 -0.10 -0.17 -0.04 1.69 1.44 1r6fA1 LYS 237 HD3 0.07 0.00 -0.14 -0.04 1.68 1.57 1r6fA1 LYS 237 HE2 -0.06 -0.02 -0.12 -0.04 2.99 2.75 1r6fA1 LYS 237 HE3 0.01 0.01 -0.13 -0.04 2.99 2.85 1r6fA1 ASP 238 H 0.07 0.02 -0.24 -0.55 8.40 7.70 1r6fA1 ASP 238 HA 0.04 0.02 0.31 -0.75 4.63 4.25 1r6fA1 ASP 238 HB2 0.07 0.03 0.03 -0.04 2.71 2.80 1r6fA1 ASP 238 HB3 0.04 0.20 -0.06 -0.04 2.70 2.84 1r6fA1 PHE 239 H 0.17 0.43 -0.21 -0.55 8.34 8.18 1r6fA1 PHE 239 HA -0.06 0.10 0.53 -0.75 4.62 4.44 1r6fA1 PHE 239 HB2 -0.06 -0.02 -0.00 -0.04 3.15 3.02 1r6fA1 PHE 239 HB3 -0.08 0.01 0.08 -0.04 3.06 3.02 1r6fA1 PHE 239 HD2 -0.19 0.01 -0.11 -0.04 7.28 6.95 1r6fA1 PHE 239 HE2 -0.76 -0.02 -0.11 -0.04 7.38 6.44 1r6fA1 PHE 239 HZ -0.29 -0.03 -0.05 -0.04 7.32 6.90 1r6fA1 LEU 240 H 0.05 0.49 -0.06 -0.55 8.37 8.31 1r6fA1 LEU 240 HA -0.31 0.07 0.31 -0.75 4.35 3.66 1r6fA1 LEU 240 HB2 0.01 0.07 0.13 -0.04 1.64 1.81 1r6fA1 LEU 240 HB3 -0.01 -0.08 0.01 -0.04 1.64 1.51 1r6fA1 LEU 240 HG 0.12 0.04 0.06 -0.04 1.64 1.82 1r6fA1 LEU 240 HD13 0.03 -0.04 -0.07 -0.04 0.93 0.81 1r6fA1 LEU 240 HD23 0.08 -0.01 -0.02 -0.04 0.89 0.90 1r6fA1 GLY 241 H -0.04 0.46 -0.22 -0.55 8.43 8.08 1r6fA1 GLY 241 HA2 -0.04 0.15 0.56 -0.51 4.01 4.17 1r6fA1 GLY 241 HA3 -0.03 -0.01 0.32 -0.51 4.01 3.78 1r6fA1 SER 242 H -0.19 0.37 -0.61 -0.55 8.46 7.49 1r6fA1 SER 242 HA -0.07 0.08 0.62 -0.75 4.49 4.36 1r6fA1 SER 242 HB2 -0.09 0.17 0.11 -0.04 3.95 4.09 1r6fA1 SER 242 HB3 -0.22 0.11 -0.00 -0.04 3.93 3.79 1r6fA1 GLU 243 H -0.06 0.14 0.21 -0.55 8.60 8.34 1r6fA1 GLU 243 HA -0.06 0.14 0.65 -0.75 4.29 4.27 1r6fA1 GLU 243 HB2 -0.03 -0.01 0.13 -0.04 2.09 2.13 1r6fA1 GLU 243 HB3 -0.03 0.01 0.13 -0.04 1.99 2.06 1r6fA1 GLU 243 HG2 -0.03 -0.02 0.05 -0.04 2.34 2.30 1r6fA1 GLU 243 HG3 -0.04 0.06 0.01 -0.04 2.34 2.34 1r6fA1 ASN 244 H -0.07 0.04 -0.17 -0.55 8.53 7.79 1r6fA1 ASN 244 HA -0.04 0.16 0.50 -0.75 4.76 4.64 1r6fA1 ASN 244 HB2 -0.04 0.03 0.06 -0.04 2.88 2.89 1r6fA1 ASN 244 HB3 -0.03 0.00 0.18 -0.04 2.79 2.90 1r6fA1 ASN 244 HD21 -0.03 -0.04 0.05 -0.04 7.03 6.97 1r6fA1 ASN 244 HD22 -0.03 0.23 0.04 -0.04 7.74 7.93 1r6fA1 LYS 245 H -0.05 0.53 -0.42 -0.55 8.42 7.93 1r6fA1 LYS 245 HA -0.01 0.08 0.57 -0.75 4.32 4.20 1r6fA1 LYS 245 HB2 0.03 -0.22 0.04 -0.04 1.87 1.68 1r6fA1 LYS 245 HB3 -0.00 0.05 -0.09 -0.04 1.79 1.71 1r6fA1 LYS 245 HG2 -0.16 -0.07 -0.42 -0.04 1.46 0.77 1r6fA1 LYS 245 HG3 -0.10 0.21 -0.34 -0.04 1.46 1.18 1r6fA1 LYS 245 HD2 -0.61 -0.14 -0.14 -0.04 1.69 0.77 1r6fA1 LYS 245 HD3 -0.69 0.06 -0.16 -0.04 1.68 0.85 1r6fA1 LYS 245 HE2 -0.17 -0.11 -0.24 -0.04 2.99 2.44 1r6fA1 LYS 245 HE3 -1.15 -0.14 -0.16 -0.04 2.99 1.50 1r6fA1 ARG 246 H 0.02 0.03 0.10 -0.55 8.46 8.06 1r6fA1 ARG 246 HA -0.01 0.08 0.34 -0.75 4.34 3.99 1r6fA1 ARG 246 HB2 -0.02 0.01 0.09 -0.04 1.90 1.94 1r6fA1 ARG 246 HB3 0.01 -0.12 0.19 -0.04 1.80 1.84 1r6fA1 ARG 246 HG2 -0.03 -0.05 -0.02 -0.04 1.67 1.53 1r6fA1 ARG 246 HG3 -0.01 0.04 -0.30 -0.04 1.67 1.36 1r6fA1 ARG 246 HD2 -0.01 0.06 -0.02 -0.04 3.22 3.20 1r6fA1 ARG 246 HD3 -0.03 0.01 -0.01 -0.04 3.22 3.15 1r6fA1 THR 247 H 0.05 -0.05 0.03 -0.55 8.28 7.75 1r6fA1 THR 247 HA -0.01 -0.04 0.39 -0.75 4.39 3.98 1r6fA1 THR 247 HB 0.03 0.10 0.02 -0.04 4.32 4.43 1r6fA1 THR 247 HG23 -0.09 -0.02 0.06 -0.04 1.22 1.12 1r6fA1 GLY 248 H -0.01 -0.04 0.14 -0.55 8.43 7.98 1r6fA1 GLY 248 HA2 -0.02 0.16 0.50 -0.51 4.01 4.14 1r6fA1 GLY 248 HA3 -0.02 -0.05 0.34 -0.51 4.01 3.77 1r6fA1 ALA 249 H -0.03 0.03 0.12 -0.55 8.40 7.97 1r6fA1 ALA 249 HA -0.07 0.30 0.40 -0.75 4.34 4.21 1r6fA1 ALA 249 HB3 -0.05 0.01 -0.22 -0.04 1.41 1.11 1r6fA1 LEU 250 H -0.04 0.56 0.22 -0.55 8.37 8.57 1r6fA1 LEU 250 HA -0.00 0.07 0.73 -0.75 4.35 4.39 1r6fA1 LEU 250 HB2 -0.00 0.02 -0.00 -0.04 1.64 1.61 1r6fA1 LEU 250 HB3 0.01 -0.12 -0.03 -0.04 1.64 1.46 1r6fA1 LEU 250 HG 0.01 0.19 -0.12 -0.04 1.64 1.67 1r6fA1 LEU 250 HD13 0.03 -0.03 -0.11 -0.04 0.93 0.78 1r6fA1 LEU 250 HD23 0.00 0.02 -0.03 -0.04 0.89 0.84 1r6fA1 GLY 251 H 0.01 0.09 0.03 -0.55 8.43 8.01 1r6fA1 GLY 251 HA2 -0.00 0.19 0.15 -0.51 4.01 3.83 1r6fA1 GLY 251 HA3 0.00 0.03 0.22 -0.51 4.01 3.75 1r6fA1 ASN 252 H 0.02 0.06 -0.16 -0.55 8.53 7.91 1r6fA1 ASN 252 HA 0.01 0.23 0.78 -0.75 4.76 5.03 1r6fA1 ASN 252 HB2 0.02 -0.06 -0.04 -0.04 2.88 2.76 1r6fA1 ASN 252 HB3 0.03 -0.03 0.19 -0.04 2.79 2.94 1r6fA1 ASN 252 HD21 -0.00 0.01 -0.01 -0.04 7.03 6.99 1r6fA1 ASN 252 HD22 0.01 -0.04 0.01 -0.04 7.74 7.68 1r6fA1 LEU 253 H 0.04 0.25 -0.16 -0.55 8.37 7.95 1r6fA1 LEU 253 HA 0.19 0.01 0.51 -0.75 4.35 4.31 1r6fA1 LEU 253 HB2 0.05 0.07 0.01 -0.04 1.64 1.73 1r6fA1 LEU 253 HB3 0.10 0.07 -0.08 -0.04 1.64 1.69 1r6fA1 LEU 253 HG 0.07 -0.03 -0.04 -0.04 1.64 1.60 1r6fA1 LEU 253 HD13 0.03 -0.02 -0.15 -0.04 0.93 0.75 1r6fA1 LEU 253 HD23 0.02 0.04 -0.09 -0.04 0.89 0.82 1r6fA1 LYS 254 H 0.26 0.06 0.13 -0.55 8.42 8.32 1r6fA1 LYS 254 HA -0.05 0.23 0.78 -0.75 4.32 4.52 1r6fA1 LYS 254 HB2 -0.22 -0.14 0.22 -0.04 1.87 1.69 1r6fA1 LYS 254 HB3 -0.14 0.08 0.08 -0.04 1.79 1.78 1r6fA1 LYS 254 HG2 -0.31 0.03 0.10 -0.04 1.46 1.23 1r6fA1 LYS 254 HG3 -1.33 -0.06 -0.01 -0.04 1.46 0.02 1r6fA1 LYS 254 HD2 -0.50 0.28 0.19 -0.04 1.69 1.62 1r6fA1 LYS 254 HD3 -0.26 -0.02 0.08 -0.04 1.68 1.44 1r6fA1 LYS 254 HE2 -1.00 -0.09 0.10 -0.04 2.99 1.96 1r6fA1 LYS 254 HE3 -0.40 -0.05 0.15 -0.04 2.99 2.65 1r6fA1 ASN 255 H -0.10 0.17 0.15 -0.55 8.53 8.21 1r6fA1 ASN 255 HA 0.04 0.13 0.64 -0.75 4.76 4.81 1r6fA1 ASN 255 HB2 -0.05 0.07 0.07 -0.04 2.88 2.92 1r6fA1 ASN 255 HB3 0.05 -0.15 0.13 -0.04 2.79 2.78 1r6fA1 ASN 255 HD21 -0.27 0.07 0.02 -0.04 7.03 6.81 1r6fA1 ASN 255 HD22 -0.11 0.01 0.04 -0.04 7.74 7.63 1r6fA1 SER 256 H -0.17 0.19 -0.01 -0.55 8.46 7.92 1r6fA1 SER 256 HA 0.05 0.24 0.85 -0.75 4.49 4.88 1r6fA1 SER 256 HB2 -0.01 0.04 -0.04 -0.04 3.95 3.90 1r6fA1 SER 256 HB3 -0.03 -0.09 -0.20 -0.04 3.93 3.57 1r6fA1 TYR 257 H 0.17 0.87 0.33 -0.55 8.29 9.11 1r6fA1 TYR 257 HA 0.01 0.14 0.90 -0.75 4.56 4.85 1r6fA1 TYR 257 HB2 0.01 0.02 0.16 -0.04 3.06 3.21 1r6fA1 TYR 257 HB3 0.02 -0.01 0.10 -0.04 2.98 3.04 1r6fA1 TYR 257 HD2 0.01 0.01 -0.08 -0.04 7.15 7.06 1r6fA1 TYR 257 HE2 0.01 0.18 -0.04 -0.04 6.85 6.95 1r6fA1 SER 258 H 0.06 0.18 0.17 -0.55 8.46 8.32 1r6fA1 SER 258 HA 0.00 0.29 1.12 -0.75 4.49 5.14 1r6fA1 SER 258 HB2 -0.00 -0.10 -0.13 -0.04 3.95 3.68 1r6fA1 SER 258 HB3 0.06 0.09 -0.09 -0.04 3.93 3.95 1r6fA1 TYR 259 H -0.03 0.37 0.24 -0.55 8.29 8.31 1r6fA1 TYR 259 HA 0.04 0.05 0.89 -0.75 4.56 4.79 1r6fA1 TYR 259 HB2 0.03 -0.02 0.13 -0.04 3.06 3.15 1r6fA1 TYR 259 HB3 0.04 0.00 0.17 -0.04 2.98 3.15 1r6fA1 TYR 259 HD2 0.02 -0.05 0.04 -0.04 7.15 7.12 1r6fA1 TYR 259 HE2 0.02 0.01 -0.04 -0.04 6.85 6.80 1r6fA1 ASN 260 H 0.11 0.10 0.15 -0.55 8.53 8.34 1r6fA1 ASN 260 HA 0.07 -0.08 0.29 -0.75 4.76 4.29 1r6fA1 ASN 260 HB2 0.01 0.11 0.07 -0.04 2.88 3.03 1r6fA1 ASN 260 HB3 0.03 0.00 0.14 -0.04 2.79 2.92 1r6fA1 ASN 260 HD21 -0.08 -0.00 0.02 -0.04 7.03 6.93 1r6fA1 ASN 260 HD22 -0.06 0.05 0.07 -0.04 7.74 7.76 1r6fA1 LYS 261 H 0.06 0.03 0.09 -0.55 8.42 8.05 1r6fA1 LYS 261 HA 0.06 0.12 0.33 -0.75 4.32 4.09 1r6fA1 LYS 261 HB2 0.07 0.04 0.09 -0.04 1.87 2.03 1r6fA1 LYS 261 HB3 0.03 -0.08 0.06 -0.04 1.79 1.77 1r6fA1 LYS 261 HG2 0.02 -0.04 -0.03 -0.04 1.46 1.36 1r6fA1 LYS 261 HG3 0.02 0.00 -0.20 -0.04 1.46 1.25 1r6fA1 LYS 261 HD2 0.05 0.05 0.11 -0.04 1.69 1.86 1r6fA1 LYS 261 HD3 0.05 -0.01 0.03 -0.04 1.68 1.71 1r6fA1 LYS 261 HE2 0.02 -0.03 -0.00 -0.04 2.99 2.94 1r6fA1 LYS 261 HE3 0.02 -0.00 0.03 -0.04 2.99 3.00 1r6fA1 ASP 262 H 0.02 0.10 -0.20 -0.55 8.40 7.77 1r6fA1 ASP 262 HA 0.00 0.20 0.22 -0.75 4.63 4.30 1r6fA1 ASP 262 HB2 0.01 -0.05 -0.03 -0.04 2.71 2.59 1r6fA1 ASP 262 HB3 0.00 0.01 0.08 -0.04 2.70 2.75 1r6fA1 SER 274 HA 0.01 -0.01 0.19 -0.75 4.49 3.92 1r6fA1 ASP 275 H 0.01 -0.56 0.27 -0.55 8.40 7.57 1r6fA1 ASP 275 HA 0.01 0.12 0.37 -0.75 4.63 4.38 1r6fA1 ASP 275 HB2 0.01 -0.03 -0.17 -0.04 2.71 2.48 1r6fA1 ASP 275 HB3 0.01 -0.04 -0.02 -0.04 2.70 2.60 1r6fA1 LYS 276 H 0.01 -0.39 0.22 -0.55 8.42 7.70 1r6fA1 SER 277 H 0.02 0.01 0.14 -0.55 8.46 8.09 1r6fA1 SER 277 HA 0.02 0.20 0.54 -0.75 4.49 4.50 1r6fA1 SER 277 HB2 0.02 0.05 0.13 -0.04 3.95 4.11 1r6fA1 SER 277 HB3 0.03 0.01 0.12 -0.04 3.93 4.05 1r6fA1 ARG 278 H 0.03 0.05 0.13 -0.55 8.46 8.12 1r6fA1 ARG 278 HA 0.03 0.13 0.22 -0.75 4.34 3.96 1r6fA1 ARG 278 HB2 0.02 -0.05 0.10 -0.04 1.90 1.93 1r6fA1 ARG 278 HB3 0.01 0.05 -0.04 -0.04 1.80 1.78 1r6fA1 ARG 278 HG2 0.01 -0.01 -0.02 -0.04 1.67 1.60 1r6fA1 ARG 278 HG3 0.02 0.05 0.03 -0.04 1.67 1.73 1r6fA1 ARG 278 HD2 0.01 0.05 0.02 -0.04 3.22 3.26 1r6fA1 ARG 278 HD3 0.01 -0.09 0.11 -0.04 3.22 3.21 1r6fA1 PRO 279 HA 0.12 0.16 0.65 -0.51 4.44 4.86 1r6fA1 PRO 279 HB2 0.04 -0.15 0.03 -0.04 2.28 2.16 1r6fA1 PRO 279 HB3 0.08 0.15 0.15 -0.04 2.02 2.37 1r6fA1 PRO 279 HG2 0.02 -0.14 0.07 -0.04 2.03 1.94 1r6fA1 PRO 279 HG3 0.04 0.14 0.08 -0.04 2.03 2.25 1r6fA1 PRO 279 HD2 0.03 0.08 0.21 -0.04 3.68 3.96 1r6fA1 PRO 279 HD3 0.04 0.26 0.15 -0.04 3.65 4.06 1r6fA1 LEU 280 H -0.13 0.20 0.17 -0.55 8.37 8.07 1r6fA1 LEU 280 HA -0.29 0.11 0.40 -0.75 4.35 3.82 1r6fA1 LEU 280 HB2 -1.57 0.04 0.14 -0.04 1.64 0.21 1r6fA1 LEU 280 HB3 -0.33 -0.01 0.09 -0.04 1.64 1.35 1r6fA1 LEU 280 HG -0.21 -0.01 -0.18 -0.04 1.64 1.19 1r6fA1 LEU 280 HD13 -0.39 0.01 -0.02 -0.04 0.93 0.49 1r6fA1 LEU 280 HD23 -0.24 0.01 -0.09 -0.04 0.89 0.54 1r6fA1 ASN 281 H -0.05 0.14 -0.15 -0.55 8.53 7.92 1r6fA1 ASN 281 HA -0.02 0.09 0.24 -0.75 4.76 4.32 1r6fA1 ASN 281 HB2 0.01 0.07 0.01 -0.04 2.88 2.94 1r6fA1 ASN 281 HB3 0.01 0.02 0.02 -0.04 2.79 2.79 1r6fA1 ASN 281 HD21 0.02 0.04 -0.10 -0.04 7.03 6.95 1r6fA1 ASN 281 HD22 0.02 0.03 -0.09 -0.04 7.74 7.65 1r6fA1 ASP 282 H -0.01 0.21 -0.49 -0.55 8.40 7.57 1r6fA1 ASP 282 HA 0.00 0.12 0.49 -0.75 4.63 4.49 1r6fA1 ASP 282 HB2 0.01 -0.01 0.04 -0.04 2.71 2.70 1r6fA1 ASP 282 HB3 0.01 0.10 0.07 -0.04 2.70 2.84 1r6fA1 LEU 283 H -0.02 0.44 -0.03 -0.55 8.37 8.21 1r6fA1 LEU 283 HA -0.01 0.05 0.51 -0.75 4.35 4.14 1r6fA1 LEU 283 HB2 -0.05 0.05 0.13 -0.04 1.64 1.73 1r6fA1 LEU 283 HB3 -0.01 0.00 -0.02 -0.04 1.64 1.57 1r6fA1 LEU 283 HG -0.01 0.18 -0.12 -0.04 1.64 1.64 1r6fA1 LEU 283 HD13 0.00 -0.01 -0.07 -0.04 0.93 0.81 1r6fA1 LEU 283 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.82 1r6fA1 VAL 284 H -0.01 0.62 -0.09 -0.55 8.24 8.22 1r6fA1 VAL 284 HA 0.07 0.10 0.55 -0.75 4.13 4.11 1r6fA1 VAL 284 HB 0.25 0.01 0.07 -0.04 2.12 2.42 1r6fA1 VAL 284 HG13 0.03 0.06 -0.03 -0.04 0.97 0.99 1r6fA1 VAL 284 HG23 0.12 -0.00 -0.16 -0.04 0.95 0.87 1r6fA1 SER 285 H 0.00 0.29 -0.45 -0.55 8.46 7.76 1r6fA1 SER 285 HA 0.00 0.02 0.50 -0.75 4.49 4.25 1r6fA1 SER 285 HB2 0.01 0.18 0.21 -0.04 3.95 4.30 1r6fA1 SER 285 HB3 -0.00 0.08 0.21 -0.04 3.93 4.17 1r6fA1 GLN 286 H -0.02 0.46 -0.25 -0.55 8.47 8.11 1r6fA1 GLN 286 HA -0.03 0.03 0.39 -0.75 4.36 3.99 1r6fA1 GLN 286 HB2 -0.02 0.03 0.12 -0.04 2.15 2.25 1r6fA1 GLN 286 HB3 -0.03 0.13 0.19 -0.04 2.02 2.27 1r6fA1 GLN 286 HG2 -0.03 -0.02 -0.24 -0.04 2.40 2.07 1r6fA1 GLN 286 HG3 -0.02 -0.04 0.02 -0.04 2.39 2.30 1r6fA1 GLN 286 HE21 -0.01 0.01 -0.00 -0.04 6.97 6.92 1r6fA1 GLN 286 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.61 1r6fA1 LYS 287 H -0.07 0.43 0.01 -0.55 8.42 8.24 1r6fA1 LYS 287 HA -0.15 -0.01 0.54 -0.75 4.32 3.95 1r6fA1 LYS 287 HB2 -0.27 0.08 0.12 -0.04 1.87 1.77 1r6fA1 LYS 287 HB3 -0.47 -0.03 0.03 -0.04 1.79 1.28 1r6fA1 LYS 287 HG2 -0.02 0.23 0.14 -0.04 1.46 1.77 1r6fA1 LYS 287 HG3 0.04 0.07 0.01 -0.04 1.46 1.55 1r6fA1 LYS 287 HD2 -0.08 -0.11 0.11 -0.04 1.69 1.57 1r6fA1 LYS 287 HD3 -0.04 -0.06 0.03 -0.04 1.68 1.56 1r6fA1 LYS 287 HE2 0.00 0.04 -0.08 -0.04 2.99 2.91 1r6fA1 LYS 287 HE3 -0.00 0.18 0.05 -0.04 2.99 3.17 1r6fA1 THR 288 H -0.18 0.54 -0.33 -0.55 8.28 7.76 1r6fA1 THR 288 HA -0.34 0.03 0.33 -0.75 4.39 3.66 1r6fA1 THR 288 HB -0.05 -0.05 0.07 -0.04 4.32 4.25 1r6fA1 THR 288 HG23 -0.02 0.11 0.05 -0.04 1.22 1.32 1r6fA1 THR 289 H -0.08 0.46 -0.19 -0.55 8.28 7.92 1r6fA1 THR 289 HA -0.03 0.05 0.61 -0.75 4.39 4.27 1r6fA1 THR 289 HB -0.02 -0.06 0.04 -0.04 4.32 4.25 1r6fA1 THR 289 HG23 -0.01 0.01 0.05 -0.04 1.22 1.22 1r6fA1 GLN 290 H -0.07 0.54 0.00 -0.55 8.47 8.40 1r6fA1 GLN 290 HA -0.02 0.05 0.50 -0.75 4.36 4.13 1r6fA1 GLN 290 HB2 -0.03 -0.03 0.02 -0.04 2.15 2.07 1r6fA1 GLN 290 HB3 -0.03 -0.00 0.11 -0.04 2.02 2.06 1r6fA1 GLN 290 HG2 -0.08 0.22 0.30 -0.04 2.40 2.80 1r6fA1 GLN 290 HG3 -0.07 -0.03 0.10 -0.04 2.39 2.34 1r6fA1 GLN 290 HE21 -0.03 -0.01 -0.05 -0.04 6.97 6.84 1r6fA1 GLN 290 HE22 -0.05 -0.02 -0.01 -0.04 7.69 7.57 1r6fA1 LEU 291 H -0.11 0.56 -0.13 -0.55 8.37 8.14 1r6fA1 LEU 291 HA -0.03 0.00 0.55 -0.75 4.35 4.11 1r6fA1 LEU 291 HB2 -0.15 0.13 0.15 -0.04 1.64 1.73 1r6fA1 LEU 291 HB3 -0.08 0.11 0.08 -0.04 1.64 1.71 1r6fA1 LEU 291 HG 0.02 0.02 0.00 -0.04 1.64 1.64 1r6fA1 LEU 291 HD13 0.00 -0.03 0.08 -0.04 0.93 0.94 1r6fA1 LEU 291 HD23 0.12 -0.02 -0.12 -0.04 0.89 0.84 1r6fA1 SER 292 H -0.04 0.41 -0.37 -0.55 8.46 7.92 1r6fA1 SER 292 HA 0.01 -0.01 0.34 -0.75 4.49 4.08 1r6fA1 SER 292 HB2 -0.01 0.21 0.20 -0.04 3.95 4.31 1r6fA1 SER 292 HB3 -0.00 0.07 0.16 -0.04 3.93 4.12 1r6fA1 ASP 293 H -0.00 0.34 -0.32 -0.55 8.40 7.87 1r6fA1 ASP 293 HA 0.02 0.05 0.50 -0.75 4.63 4.45 1r6fA1 ASP 293 HB2 0.01 0.03 0.10 -0.04 2.71 2.80 1r6fA1 ASP 293 HB3 0.01 0.07 0.21 -0.04 2.70 2.94 1r6fA1 ILE 294 H 0.03 0.54 0.01 -0.55 8.25 8.28 1r6fA1 ILE 294 HA 0.13 -0.04 0.40 -0.75 4.18 3.91 1r6fA1 ILE 294 HB 0.02 0.13 0.19 -0.04 1.89 2.19 1r6fA1 ILE 294 HG12 0.08 -0.08 0.07 -0.04 1.49 1.52 1r6fA1 ILE 294 HG13 0.04 0.08 0.16 -0.04 1.21 1.44 1r6fA1 ILE 294 HG23 0.10 -0.03 -0.08 -0.04 0.93 0.89 1r6fA1 ILE 294 HD13 0.01 -0.00 -0.01 -0.04 0.88 0.83 1r6fA1 THR 295 H 0.03 0.66 -0.21 -0.55 8.28 8.21 1r6fA1 THR 295 HA 0.06 -0.03 0.42 -0.75 4.39 4.08 1r6fA1 THR 295 HB 0.03 0.10 0.06 -0.04 4.32 4.47 1r6fA1 THR 295 HG23 0.03 -0.02 -0.07 -0.04 1.22 1.12 1r6fA1 SER 296 H 0.05 0.53 -0.15 -0.55 8.46 8.35 1r6fA1 SER 296 HA 0.05 0.01 0.56 -0.75 4.49 4.36 1r6fA1 SER 296 HB2 0.03 -0.06 0.10 -0.04 3.95 3.97 1r6fA1 SER 296 HB3 0.03 0.03 0.16 -0.04 3.93 4.10 1r6fA1 ARG 297 H 0.09 0.49 -0.22 -0.55 8.46 8.26 1r6fA1 ARG 297 HA -0.00 0.07 0.51 -0.75 4.34 4.16 1r6fA1 ARG 297 HB2 0.07 0.10 0.25 -0.04 1.90 2.28 1r6fA1 ARG 297 HB3 -0.07 -0.12 0.09 -0.04 1.80 1.67 1r6fA1 ARG 297 HG2 -0.00 -0.01 0.03 -0.04 1.67 1.65 1r6fA1 ARG 297 HG3 0.03 0.21 0.04 -0.04 1.67 1.91 1r6fA1 ARG 297 HD2 -0.02 -0.07 0.03 -0.04 3.22 3.13 1r6fA1 ARG 297 HD3 0.01 0.02 -0.02 -0.04 3.22 3.19 1r6fA1 PHE 298 H 0.33 0.65 0.11 -0.55 8.34 8.88 1r6fA1 PHE 298 HA -0.03 -0.05 0.37 -0.75 4.62 4.16 1r6fA1 PHE 298 HB2 -0.00 0.15 0.18 -0.04 3.15 3.44 1r6fA1 PHE 298 HB3 -0.00 -0.01 0.03 -0.04 3.06 3.04 1r6fA1 PHE 298 HD2 -0.01 0.14 0.06 -0.04 7.28 7.43 1r6fA1 PHE 298 HE2 -0.01 -0.00 -0.03 -0.04 7.38 7.30 1r6fA1 PHE 298 HZ -0.01 0.03 -0.22 -0.04 7.32 7.08 1r6fA1 ASN 299 H 0.12 0.43 -0.46 -0.55 8.53 8.07 1r6fA1 ASN 299 HA 0.08 0.01 0.34 -0.75 4.76 4.43 1r6fA1 ASN 299 HB2 0.07 0.26 0.18 -0.04 2.88 3.35 1r6fA1 ASN 299 HB3 0.04 0.04 -0.02 -0.04 2.79 2.82 1r6fA1 ASN 299 HD21 0.04 -0.03 0.04 -0.04 7.03 7.04 1r6fA1 ASN 299 HD22 0.04 -0.01 0.06 -0.04 7.74 7.78 1r6fA1 SER 300 H 0.02 0.45 -0.18 -0.55 8.46 8.20 1r6fA1 SER 300 HA 0.02 0.03 0.62 -0.75 4.49 4.41 1r6fA1 SER 300 HB2 -0.01 0.17 0.28 -0.04 3.95 4.35 1r6fA1 SER 300 HB3 -0.00 -0.05 0.07 -0.04 3.93 3.90 1r6fA1 ALA 301 H -0.05 0.55 -0.09 -0.55 8.40 8.26 1r6fA1 ALA 301 HA -0.10 0.02 0.35 -0.75 4.34 3.86 1r6fA1 ALA 301 HB3 -0.21 0.06 0.10 -0.04 1.41 1.32 1r6fA1 ILE 302 H 0.02 0.30 -0.74 -0.55 8.25 7.27 1r6fA1 ILE 302 HA 0.04 0.01 0.37 -0.75 4.18 3.84 1r6fA1 ILE 302 HB 0.04 0.15 0.12 -0.04 1.89 2.16 1r6fA1 ILE 302 HG12 0.05 0.17 0.08 -0.04 1.49 1.75 1r6fA1 ILE 302 HG13 0.05 -0.02 0.05 -0.04 1.21 1.25 1r6fA1 ILE 302 HG23 0.04 -0.02 -0.06 -0.04 0.93 0.85 1r6fA1 ILE 302 HD13 0.06 -0.03 -0.11 -0.04 0.88 0.76 1r6fA1 GLU 303 H 0.04 0.36 0.00 -0.55 8.60 8.46 1r6fA1 GLU 303 HA 0.06 0.03 0.44 -0.75 4.29 4.06 1r6fA1 GLU 303 HB2 0.04 0.07 0.18 -0.04 2.09 2.34 1r6fA1 GLU 303 HB3 0.05 0.05 -0.09 -0.04 1.99 1.97 1r6fA1 GLU 303 HG2 0.04 -0.02 0.06 -0.04 2.34 2.37 1r6fA1 GLU 303 HG3 0.03 0.03 0.04 -0.04 2.34 2.40 1r6fA1 ALA 304 H 0.07 0.30 -0.33 -0.55 8.40 7.89 1r6fA1 ALA 304 HA 0.19 0.05 0.36 -0.75 4.34 4.19 1r6fA1 ALA 304 HB3 0.18 0.05 0.07 -0.04 1.41 1.67 1r6fA1 LEU 305 H 0.13 0.87 0.00 -0.55 8.37 8.82 1r6fA1 LEU 305 HA 0.42 -0.01 0.31 -0.75 4.35 4.32 1r6fA1 LEU 305 HB2 0.08 0.24 0.17 -0.04 1.64 2.09 1r6fA1 LEU 305 HB3 0.12 0.03 0.03 -0.04 1.64 1.77 1r6fA1 LEU 305 HG 0.09 0.04 -0.00 -0.04 1.64 1.73 1r6fA1 LEU 305 HD13 0.06 -0.04 -0.19 -0.04 0.93 0.73 1r6fA1 LEU 305 HD23 0.27 -0.02 -0.01 -0.04 0.89 1.10 1r6fA1 ASN 306 H 0.12 0.46 -0.29 -0.55 8.53 8.27 1r6fA1 ASN 306 HA 0.08 -0.05 0.50 -0.75 4.76 4.53 1r6fA1 ASN 306 HB2 0.07 0.11 0.23 -0.04 2.88 3.24 1r6fA1 ASN 306 HB3 0.05 -0.01 0.02 -0.04 2.79 2.80 1r6fA1 ASN 306 HD21 0.04 -0.07 -0.00 -0.04 7.03 6.96 1r6fA1 ASN 306 HD22 0.05 0.12 -0.03 -0.04 7.74 7.84 1r6fA1 ARG 307 H 0.12 0.70 -0.04 -0.55 8.46 8.69 1r6fA1 ARG 307 HA 0.03 -0.03 0.42 -0.75 4.34 4.00 1r6fA1 ARG 307 HB2 0.12 0.21 0.25 -0.04 1.90 2.44 1r6fA1 ARG 307 HB3 0.13 0.02 0.01 -0.04 1.80 1.92 1r6fA1 ARG 307 HG2 0.03 -0.04 0.07 -0.04 1.67 1.69 1r6fA1 ARG 307 HG3 0.05 -0.03 0.05 -0.04 1.67 1.69 1r6fA1 ARG 307 HD2 0.04 -0.03 -0.01 -0.04 3.22 3.18 1r6fA1 ARG 307 HD3 0.08 0.01 -0.01 -0.04 3.22 3.26 1r6fA1 PHE 308 H 0.22 0.41 -0.30 -0.55 8.34 8.12 1r6fA1 PHE 308 HA -0.34 0.09 0.55 -0.75 4.62 4.17 1r6fA1 PHE 308 HB2 -0.57 0.03 0.01 -0.04 3.15 2.57 1r6fA1 PHE 308 HB3 0.01 0.07 0.10 -0.04 3.06 3.20 1r6fA1 PHE 308 HD2 -0.33 0.03 -0.06 -0.04 7.28 6.88 1r6fA1 PHE 308 HE2 0.20 -0.01 -0.17 -0.04 7.38 7.36 1r6fA1 PHE 308 HZ -0.12 0.17 -0.07 -0.04 7.32 7.26 1r6fA1 ILE 309 H 0.09 0.75 0.11 -0.55 8.25 8.64 1r6fA1 ILE 309 HA -0.33 -0.01 0.54 -0.75 4.18 3.63 1r6fA1 ILE 309 HB 0.03 0.09 0.22 -0.04 1.89 2.19 1r6fA1 ILE 309 HG12 -0.03 -0.03 0.06 -0.04 1.49 1.45 1r6fA1 ILE 309 HG13 0.13 0.04 0.05 -0.04 1.21 1.38 1r6fA1 ILE 309 HG23 -0.01 -0.01 -0.06 -0.04 0.93 0.81 1r6fA1 ILE 309 HD13 0.07 -0.03 -0.00 -0.04 0.88 0.87 1r6fA1 GLN 310 H -0.04 0.64 -0.10 -0.55 8.47 8.41 1r6fA1 GLN 310 HA -0.05 -0.02 0.22 -0.75 4.36 3.76 1r6fA1 GLN 310 HB2 -0.04 0.10 0.05 -0.04 2.15 2.22 1r6fA1 GLN 310 HB3 -0.03 -0.03 0.05 -0.04 2.02 1.96 1r6fA1 GLN 310 HG2 -0.01 -0.07 0.01 -0.04 2.40 2.29 1r6fA1 GLN 310 HG3 -0.01 0.20 0.12 -0.04 2.39 2.66 1r6fA1 GLN 310 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.90 1r6fA1 GLN 310 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.62 1r6fA1 LYS 311 H -0.15 0.36 -0.35 -0.55 8.42 7.73 1r6fA1 LYS 311 HA -0.12 0.04 0.50 -0.75 4.32 3.98 1r6fA1 LYS 311 HB2 -0.16 0.00 0.14 -0.04 1.87 1.82 1r6fA1 LYS 311 HB3 -0.27 0.05 0.26 -0.04 1.79 1.79 1r6fA1 LYS 311 HG2 -0.43 -0.02 -0.14 -0.04 1.46 0.83 1r6fA1 LYS 311 HG3 -0.22 -0.03 -0.01 -0.04 1.46 1.15 1r6fA1 LYS 311 HD2 -0.18 -0.05 0.02 -0.04 1.69 1.44 1r6fA1 LYS 311 HD3 -0.42 -0.03 0.01 -0.04 1.68 1.20 1r6fA1 LYS 311 HE2 -0.58 0.02 0.08 -0.04 2.99 2.47 1r6fA1 LYS 311 HE3 -0.20 -0.06 0.03 -0.04 2.99 2.72 1r6fA1 TYR 312 H -0.30 0.81 0.02 -0.55 8.29 8.26 1r6fA1 TYR 312 HA -0.04 0.02 0.39 -0.75 4.56 4.17 1r6fA1 TYR 312 HB2 -0.77 0.04 0.09 -0.04 3.06 2.37 1r6fA1 TYR 312 HB3 -0.58 0.09 0.16 -0.04 2.98 2.61 1r6fA1 TYR 312 HD2 0.01 0.07 -0.16 -0.04 7.15 7.04 1r6fA1 TYR 312 HE2 0.04 0.02 -0.11 -0.04 6.85 6.75 1r6fA1 ASP 313 H -0.05 0.64 -0.17 -0.55 8.40 8.28 1r6fA1 ASP 313 HA -0.03 0.01 0.50 -0.75 4.63 4.36 1r6fA1 ASP 313 HB2 -0.02 0.13 0.10 -0.04 2.71 2.88 1r6fA1 ASP 313 HB3 -0.02 -0.03 0.02 -0.04 2.70 2.63 1r6fA1 SER 314 H -0.10 0.46 -0.44 -0.55 8.46 7.83 1r6fA1 SER 314 HA -0.08 0.04 0.73 -0.75 4.49 4.42 1r6fA1 SER 314 HB2 -0.07 0.04 0.10 -0.04 3.95 3.98 1r6fA1 SER 314 HB3 -0.09 0.13 0.15 -0.04 3.93 4.09 1r6fA1 VAL 315 H -0.18 0.15 -0.37 -0.55 8.24 7.29 1r6fA1 VAL 315 HA -0.14 0.17 0.81 -0.75 4.13 4.22 1r6fA1 VAL 315 HB -0.09 0.02 0.05 -0.04 2.12 2.06 1r6fA1 VAL 315 HG13 0.08 -0.01 -0.15 -0.04 0.97 0.85 1r6fA1 VAL 315 HG23 -0.04 0.07 -0.14 -0.04 0.95 0.79 1r6fA1 MET 316 H -0.29 0.40 0.04 -0.55 8.47 8.07 1r6fA1 MET 316 HA -0.16 0.10 0.59 -0.75 4.52 4.30 1r6fA1 MET 316 HB2 -0.50 0.09 0.16 -0.04 2.15 1.85 1r6fA1 MET 316 HB3 -0.16 0.06 0.13 -0.04 2.03 2.02 1r6fA1 MET 316 HG2 -0.04 0.01 -0.03 -0.04 2.63 2.53 1r6fA1 MET 316 HG3 -0.07 0.00 0.01 -0.04 2.56 2.46 1r6fA1 MET 316 HE3 -0.14 0.00 -0.04 -0.04 2.10 1.88 1r6fA1 GLN 317 H -0.11 0.27 -0.18 -0.55 8.47 7.90 1r6fA1 GLN 317 HA -0.05 0.08 0.27 -0.75 4.36 3.90 1r6fA1 GLN 317 HB2 -0.07 0.27 0.24 -0.04 2.15 2.55 1r6fA1 GLN 317 HB3 -0.06 0.02 -0.08 -0.04 2.02 1.85 1r6fA1 GLN 317 HG2 -0.04 -0.02 0.05 -0.04 2.40 2.35 1r6fA1 GLN 317 HG3 -0.04 0.02 0.04 -0.04 2.39 2.37 1r6fA1 GLN 317 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.87 1r6fA1 GLN 317 HE22 -0.02 -0.01 -0.00 -0.04 7.69 7.62 1r6fA1 ARG 318 H -0.11 0.09 -0.59 -0.55 8.46 7.29 1r6fA1 ARG 318 HA -0.09 0.08 0.43 -0.75 4.34 4.00 1r6fA1 ARG 318 HB2 -0.15 0.14 0.04 -0.04 1.90 1.88 1r6fA1 ARG 318 HB3 -0.26 0.08 -0.04 -0.04 1.80 1.54 1r6fA1 ARG 318 HG2 -0.32 -0.00 0.02 -0.04 1.67 1.33 1r6fA1 ARG 318 HG3 -0.15 -0.05 0.11 -0.04 1.67 1.54 1r6fA1 ARG 318 HD2 -0.13 0.09 0.04 -0.04 3.22 3.19 1r6fA1 ARG 318 HD3 -0.15 -0.01 0.03 -0.04 3.22 3.06 1r6fA1 LEU 319 H -0.08 0.29 -0.61 -0.55 8.37 7.42 1r6fA1 LEU 319 HA 0.01 0.07 1.03 -0.75 4.35 4.70 1r6fA1 LEU 319 HB2 0.07 0.03 -0.04 -0.04 1.64 1.65 1r6fA1 LEU 319 HB3 0.02 0.08 0.10 -0.04 1.64 1.81 1r6fA1 LEU 319 HG 0.06 -0.01 0.20 -0.04 1.64 1.85 1r6fA1 LEU 319 HD13 0.26 -0.02 0.03 -0.04 0.93 1.16 1r6fA1 LEU 319 HD23 0.11 -0.01 -0.03 -0.04 0.89 0.92 1r6fA1 LEU 320 H -0.03 0.31 -0.40 -0.55 8.37 7.70 1r6fA1 LEU 320 HA -0.00 0.15 0.76 -0.75 4.35 4.50 1r6fA1 LEU 320 HB2 -0.02 0.11 0.05 -0.04 1.64 1.74 1r6fA1 LEU 320 HB3 -0.02 0.04 0.11 -0.04 1.64 1.72 1r6fA1 LEU 320 HG -0.00 0.00 0.15 -0.04 1.64 1.75 1r6fA1 LEU 320 HD13 -0.00 -0.01 0.04 -0.04 0.93 0.92 1r6fA1 LEU 320 HD23 -0.01 -0.02 0.03 -0.04 0.89 0.85 1r6fA1 ASP 321 H 0.00 -0.06 -0.50 -0.55 8.40 7.29 1r6fA1 ASP 321 HA -0.00 0.20 0.79 -0.75 4.63 4.86 1r6fA1 ASP 321 HB2 -0.00 -0.05 0.02 -0.04 2.71 2.64 1r6fA1 ASP 321 HB3 -0.00 -0.02 0.05 -0.04 2.70 2.69 1r6fA1 ASP 322 H 0.02 0.10 -0.00 -0.55 8.40 7.98 1r6fA1 ASP 322 HA 0.02 0.14 0.36 -0.75 4.63 4.39 1r6fA1 ASP 322 HB2 0.08 0.02 0.07 -0.04 2.71 2.84 1r6fA1 ASP 322 HB3 0.05 0.01 0.06 -0.04 2.70 2.78