============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TRP 9 1.040 28.574 24.419 53.021 -99.200 -91.000 TRP6 9 1.020 26.529 24.689 54.182 -99.200 -91.000 PHE 17 1.000 21.252 33.076 45.973 -99.200 -91.000 TYR 23 0.840 2.905 31.242 57.674 -99.200 -91.000 PHE 31 1.000 15.301 26.012 36.280 -99.200 -91.000 PHE 43 1.000 9.793 33.574 49.116 -99.200 -91.000 TYR 45 0.840 7.894 39.464 52.547 -99.200 -91.000 TYR 46 0.840 6.431 39.417 56.828 -99.200 -91.000 HIS 53 0.900 12.205 32.834 38.501 -99.200 -91.000 PHE 54 1.000 17.253 33.474 45.068 -99.200 -91.000 HIS 62 0.900 16.207 17.459 37.626 -99.200 -91.000 TYR 71 0.840 6.995 21.656 58.115 -99.200 -91.000 PHE 79 1.000 32.833 23.623 48.281 -99.200 -91.000 TYR 82 0.840 30.943 23.245 34.362 -99.200 -91.000 HIS 83 0.900 34.552 23.765 31.393 -99.200 -91.000 PHE 93 1.000 17.745 21.692 48.560 -99.200 -91.000 TYR 100 0.840 11.873 15.540 46.983 -99.200 -91.000 PHE 103 1.000 17.415 17.062 42.003 -99.200 -91.000 PHE 111 1.000 26.971 21.727 50.273 -99.200 -91.000 PHE 123 1.000 16.691 27.261 49.839 -99.200 -91.000 PHE 124 1.000 23.029 32.468 53.354 -99.200 -91.000 PHE 130 1.000 27.567 27.452 34.761 -99.200 -91.000 TYR 137 0.840 17.889 33.724 55.854 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x1vB1 ASN 2 HA 0.04 -0.09 0.14 -0.75 4.76 4.10 1x1vB1 ASN 2 HB2 0.02 0.01 0.06 -0.04 2.88 2.92 1x1vB1 ASN 2 HB3 0.02 -0.02 0.08 -0.04 2.79 2.83 1x1vB1 ASN 2 HD21 0.03 0.01 0.01 -0.04 7.03 7.03 1x1vB1 ASN 2 HD22 0.02 0.00 0.01 -0.04 7.74 7.73 1x1vB1 GLY 3 H 0.03 0.21 0.03 -0.55 8.43 8.15 1x1vB1 GLY 3 HA2 0.01 0.13 0.57 -0.51 4.01 4.22 1x1vB1 GLY 3 HA3 0.02 0.06 0.25 -0.51 4.01 3.83 1x1vB1 ALA 4 H 0.04 0.14 -0.27 -0.55 8.40 7.76 1x1vB1 ALA 4 HA 0.12 0.02 -0.01 -0.75 4.34 3.71 1x1vB1 ALA 4 HB3 0.30 -0.01 0.06 -0.04 1.41 1.72 1x1vB1 ILE 5 H 0.00 2.30 0.02 -0.55 8.25 10.03 1x1vB1 ILE 5 HA -0.04 -0.05 0.38 -0.75 4.18 3.72 1x1vB1 ILE 5 HB 0.02 0.26 0.38 -0.04 1.89 2.52 1x1vB1 ILE 5 HG12 -0.01 -0.02 0.15 -0.04 1.49 1.57 1x1vB1 ILE 5 HG13 0.01 -0.03 0.07 -0.04 1.21 1.22 1x1vB1 ILE 5 HG23 0.00 -0.04 -0.16 -0.04 0.93 0.69 1x1vB1 ILE 5 HD13 0.01 -0.02 0.01 -0.04 0.88 0.83 1x1vB1 LYS 6 H -0.14 0.21 0.09 -0.55 8.42 8.02 1x1vB1 LYS 6 HA -0.26 0.23 0.80 -0.75 4.32 4.33 1x1vB1 LYS 6 HB2 -0.40 0.01 0.06 -0.04 1.87 1.49 1x1vB1 LYS 6 HB3 -0.78 0.00 -0.18 -0.04 1.79 0.79 1x1vB1 LYS 6 HG2 -1.71 -0.00 -0.21 -0.04 1.46 -0.50 1x1vB1 LYS 6 HG3 -0.52 -0.09 -0.28 -0.04 1.46 0.52 1x1vB1 LYS 6 HD2 -0.37 -0.01 -0.09 -0.04 1.69 1.17 1x1vB1 LYS 6 HD3 -0.46 0.03 -0.06 -0.04 1.68 1.14 1x1vB1 LYS 6 HE2 -1.68 0.03 -0.16 -0.04 2.99 1.13 1x1vB1 LYS 6 HE3 -1.38 -0.05 -0.16 -0.04 2.99 1.35 1x1vB1 VAL 7 H 0.08 0.72 0.21 -0.55 8.24 8.70 1x1vB1 VAL 7 HA -0.08 0.13 0.87 -0.75 4.13 4.29 1x1vB1 VAL 7 HB 0.07 0.06 -0.07 -0.04 2.12 2.14 1x1vB1 VAL 7 HG13 0.28 -0.02 -0.10 -0.04 0.97 1.10 1x1vB1 VAL 7 HG23 0.04 0.01 -0.08 -0.04 0.95 0.87 1x1vB1 GLY 8 H -0.33 0.24 0.11 -0.55 8.43 7.90 1x1vB1 GLY 8 HA2 -1.41 0.09 0.26 -0.51 4.01 2.43 1x1vB1 GLY 8 HA3 -1.38 0.09 0.56 -0.51 4.01 2.76 1x1vB1 ALA 9 H -0.66 0.05 0.12 -0.55 8.40 7.36 1x1vB1 ALA 9 HA -0.40 -0.07 -0.18 -0.75 4.34 2.93 1x1vB1 ALA 9 HB3 -0.25 0.06 -0.19 -0.04 1.41 0.99 1x1vB1 TRP 10 H -0.18 0.67 0.25 -0.55 7.97 8.16 1x1vB1 TRP 10 HA -0.52 0.20 0.71 -0.75 4.62 4.26 1x1vB1 TRP 10 HB2 -1.06 0.05 0.13 -0.04 3.23 2.30 1x1vB1 TRP 10 HB3 -1.00 0.02 -0.09 -0.04 3.23 2.11 1x1vB1 TRP 10 HD1 -0.11 0.04 -0.05 -0.04 7.22 7.06 1x1vB1 TRP 10 HE1 0.04 0.03 -0.03 -0.04 10.20 10.20 1x1vB1 TRP 10 HE3 -0.34 0.21 0.12 -0.04 7.59 7.54 1x1vB1 TRP 10 HZ2 0.05 0.05 -0.07 -0.04 7.44 7.43 1x1vB1 TRP 10 HZ3 -0.03 0.02 -0.07 -0.04 7.13 7.01 1x1vB1 TRP 10 HH2 0.03 0.02 -0.15 -0.04 7.19 7.05 1x1vB1 GLY 11 H -0.80 0.26 0.18 -0.55 8.43 7.52 1x1vB1 GLY 11 HA2 -0.53 -0.07 0.21 -0.51 4.01 3.12 1x1vB1 GLY 11 HA3 -0.18 0.31 0.98 -0.51 4.01 4.61 1x1vB1 GLY 12 H -0.04 0.65 0.20 -0.55 8.43 8.70 1x1vB1 GLY 12 HA2 -0.05 0.06 0.54 -0.51 4.01 4.05 1x1vB1 GLY 12 HA3 0.01 0.07 0.42 -0.51 4.01 4.01 1x1vB1 ASN 13 H -0.00 0.07 0.14 -0.55 8.53 8.19 1x1vB1 ASN 13 HA -0.04 0.22 0.60 -0.75 4.76 4.79 1x1vB1 ASN 13 HB2 -0.00 -0.04 0.04 -0.04 2.88 2.84 1x1vB1 ASN 13 HB3 -0.02 0.03 0.13 -0.04 2.79 2.89 1x1vB1 ASN 13 HD21 -0.02 0.03 -0.00 -0.04 7.03 7.00 1x1vB1 ASN 13 HD22 -0.00 -0.03 0.03 -0.04 7.74 7.69 1x1vB1 GLY 14 H 0.03 -0.04 -0.24 -0.55 8.43 7.63 1x1vB1 GLY 14 HA2 0.03 0.14 0.49 -0.51 4.01 4.15 1x1vB1 GLY 14 HA3 0.05 -0.07 0.27 -0.51 4.01 3.76 1x1vB1 GLY 15 H 0.04 0.03 0.09 -0.55 8.43 8.05 1x1vB1 GLY 15 HA2 0.05 -0.03 0.30 -0.51 4.01 3.82 1x1vB1 GLY 15 HA3 0.07 -0.02 0.09 -0.51 4.01 3.64 1x1vB1 SER 16 H 0.08 0.75 0.38 -0.55 8.46 9.13 1x1vB1 SER 16 HA 0.04 0.14 0.94 -0.75 4.49 4.86 1x1vB1 SER 16 HB2 0.09 0.05 0.17 -0.04 3.95 4.22 1x1vB1 SER 16 HB3 0.06 0.05 0.11 -0.04 3.93 4.11 1x1vB1 ALA 17 H 0.03 0.10 0.17 -0.55 8.40 8.15 1x1vB1 ALA 17 HA -0.05 0.20 0.68 -0.75 4.34 4.41 1x1vB1 ALA 17 HB3 -0.02 -0.00 0.11 -0.04 1.41 1.46 1x1vB1 PHE 18 H -0.33 0.68 0.34 -0.55 8.34 8.47 1x1vB1 PHE 18 HA 0.04 0.17 0.54 -0.75 4.62 4.62 1x1vB1 PHE 18 HB2 -0.02 -0.00 0.03 -0.04 3.15 3.11 1x1vB1 PHE 18 HB3 0.05 0.12 -0.09 -0.04 3.06 3.11 1x1vB1 PHE 18 HD2 -0.52 0.04 -0.40 -0.04 7.28 6.36 1x1vB1 PHE 18 HE2 -0.25 0.09 -0.34 -0.04 7.38 6.83 1x1vB1 PHE 18 HZ -0.10 0.08 -0.15 -0.04 7.32 7.10 1x1vB1 ASP 19 H 0.26 0.27 -0.01 -0.55 8.40 8.36 1x1vB1 ASP 19 HA 0.19 0.04 0.79 -0.75 4.63 4.90 1x1vB1 ASP 19 HB2 0.03 0.09 -0.31 -0.04 2.71 2.47 1x1vB1 ASP 19 HB3 0.09 0.03 0.04 -0.04 2.70 2.82 1x1vB1 MET 20 H 0.27 0.56 0.27 -0.55 8.47 9.01 1x1vB1 MET 20 HA 0.22 0.16 0.76 -0.75 4.52 4.90 1x1vB1 MET 20 HB2 0.07 0.00 0.11 -0.04 2.15 2.29 1x1vB1 MET 20 HB3 0.65 -0.08 0.03 -0.04 2.03 2.59 1x1vB1 MET 20 HG2 0.38 -0.06 0.10 -0.04 2.63 3.01 1x1vB1 MET 20 HG3 0.07 0.22 0.08 -0.04 2.56 2.89 1x1vB1 MET 20 HE3 0.40 -0.06 -0.07 -0.04 2.10 2.33 1x1vB1 GLY 21 H 0.12 -0.04 -0.17 -0.55 8.43 7.80 1x1vB1 GLY 21 HA2 -0.56 -0.04 0.25 -0.51 4.01 3.16 1x1vB1 GLY 21 HA3 -0.19 0.16 0.51 -0.51 4.01 3.98 1x1vB1 PRO 22 HA -0.34 0.05 0.31 -0.51 4.44 3.96 1x1vB1 PRO 22 HB2 -0.10 0.13 -0.08 -0.04 2.28 2.19 1x1vB1 PRO 22 HB3 -0.23 -0.02 -0.04 -0.04 2.02 1.69 1x1vB1 PRO 22 HG2 -0.05 0.05 -0.03 -0.04 2.03 1.96 1x1vB1 PRO 22 HG3 -0.12 0.02 0.02 -0.04 2.03 1.91 1x1vB1 PRO 22 HD2 -0.20 0.12 0.18 -0.04 3.68 3.74 1x1vB1 PRO 22 HD3 -0.71 0.04 0.12 -0.04 3.65 3.06 1x1vB1 ALA 23 H -0.07 0.51 0.21 -0.55 8.40 8.49 1x1vB1 ALA 23 HA 0.15 0.16 0.86 -0.75 4.34 4.76 1x1vB1 ALA 23 HB3 0.05 -0.01 -0.11 -0.04 1.41 1.30 1x1vB1 TYR 24 H 0.24 0.49 0.30 -0.55 8.29 8.76 1x1vB1 TYR 24 HA -0.03 0.05 0.63 -0.75 4.56 4.45 1x1vB1 TYR 24 HB2 -0.12 0.00 0.17 -0.04 3.06 3.06 1x1vB1 TYR 24 HB3 0.01 0.08 0.25 -0.04 2.98 3.28 1x1vB1 TYR 24 HD2 -0.04 -0.01 -0.06 -0.04 7.15 7.00 1x1vB1 TYR 24 HE2 -0.01 -0.02 -0.01 -0.04 6.85 6.77 1x1vB1 ARG 25 H 0.26 0.18 0.04 -0.55 8.46 8.38 1x1vB1 ARG 25 HA 0.09 0.16 0.57 -0.75 4.34 4.40 1x1vB1 ARG 25 HB2 0.31 -0.05 -0.28 -0.04 1.90 1.84 1x1vB1 ARG 25 HB3 0.18 -0.08 -0.08 -0.04 1.80 1.78 1x1vB1 ARG 25 HG2 0.10 0.09 0.14 -0.04 1.67 1.96 1x1vB1 ARG 25 HG3 0.12 -0.04 -0.02 -0.04 1.67 1.69 1x1vB1 ARG 25 HD2 0.11 0.20 -0.18 -0.04 3.22 3.30 1x1vB1 ARG 25 HD3 0.11 0.06 0.01 -0.04 3.22 3.36 1x1vB1 ILE 26 H 0.13 0.22 0.08 -0.55 8.25 8.14 1x1vB1 ILE 26 HA 0.22 0.04 0.73 -0.75 4.18 4.42 1x1vB1 ILE 26 HB 0.12 0.01 0.10 -0.04 1.89 2.09 1x1vB1 ILE 26 HG12 0.10 0.07 -0.04 -0.04 1.49 1.57 1x1vB1 ILE 26 HG13 0.14 -0.02 -0.16 -0.04 1.21 1.12 1x1vB1 ILE 26 HG23 0.13 -0.01 -0.26 -0.04 0.93 0.75 1x1vB1 ILE 26 HD13 0.14 -0.00 -0.25 -0.04 0.88 0.72 1x1vB1 ILE 27 H 0.15 0.52 0.46 -0.55 8.25 8.82 1x1vB1 ILE 27 HA 0.05 0.14 0.71 -0.75 4.18 4.33 1x1vB1 ILE 27 HB 0.04 0.01 0.04 -0.04 1.89 1.94 1x1vB1 ILE 27 HG12 0.07 0.02 -0.09 -0.04 1.49 1.45 1x1vB1 ILE 27 HG13 0.11 -0.01 -0.05 -0.04 1.21 1.22 1x1vB1 ILE 27 HG23 0.01 -0.01 -0.08 -0.04 0.93 0.81 1x1vB1 ILE 27 HD13 0.02 -0.01 -0.16 -0.04 0.88 0.69 1x1vB1 SER 28 H 0.04 0.42 0.34 -0.55 8.46 8.71 1x1vB1 SER 28 HA -0.05 0.23 0.82 -0.75 4.49 4.73 1x1vB1 SER 28 HB2 -0.07 0.09 -0.02 -0.04 3.95 3.91 1x1vB1 SER 28 HB3 -0.03 0.02 -0.19 -0.04 3.93 3.69 1x1vB1 VAL 29 H -0.14 0.58 0.33 -0.55 8.24 8.45 1x1vB1 VAL 29 HA -0.13 0.21 1.06 -0.75 4.13 4.51 1x1vB1 VAL 29 HB -0.32 -0.02 0.14 -0.04 2.12 1.88 1x1vB1 VAL 29 HG13 -0.44 0.00 -0.14 -0.04 0.97 0.35 1x1vB1 VAL 29 HG23 -0.10 -0.00 -0.15 -0.04 0.95 0.66 1x1vB1 LYS 30 H -0.10 0.79 0.32 -0.55 8.42 8.88 1x1vB1 LYS 30 HA -0.18 0.24 0.99 -0.75 4.32 4.62 1x1vB1 LYS 30 HB2 -0.10 -0.01 -0.14 -0.04 1.87 1.58 1x1vB1 LYS 30 HB3 -0.01 -0.09 0.14 -0.04 1.79 1.79 1x1vB1 LYS 30 HG2 -0.50 -0.00 -0.34 -0.04 1.46 0.58 1x1vB1 LYS 30 HG3 -0.29 -0.02 -0.26 -0.04 1.46 0.86 1x1vB1 LYS 30 HD2 0.19 -0.03 -0.09 -0.04 1.69 1.72 1x1vB1 LYS 30 HD3 -0.30 0.04 -0.12 -0.04 1.68 1.26 1x1vB1 LYS 30 HE2 -0.11 0.01 -0.12 -0.04 2.99 2.72 1x1vB1 LYS 30 HE3 -0.05 -0.03 -0.13 -0.04 2.99 2.74 1x1vB1 ILE 31 H -0.24 0.74 0.31 -0.55 8.25 8.52 1x1vB1 ILE 31 HA 0.06 0.21 1.03 -0.75 4.18 4.73 1x1vB1 ILE 31 HB -0.34 -0.00 0.19 -0.04 1.89 1.70 1x1vB1 ILE 31 HG12 0.41 0.01 -0.09 -0.04 1.49 1.78 1x1vB1 ILE 31 HG13 0.10 -0.03 -0.17 -0.04 1.21 1.07 1x1vB1 ILE 31 HG23 0.17 0.01 -0.15 -0.04 0.93 0.92 1x1vB1 ILE 31 HD13 0.05 0.01 -0.08 -0.04 0.88 0.82 1x1vB1 PHE 32 H 0.34 0.62 0.23 -0.55 8.34 8.98 1x1vB1 PHE 32 HA 0.02 0.22 0.54 -0.75 4.62 4.65 1x1vB1 PHE 32 HB2 0.04 -0.03 0.06 -0.04 3.15 3.19 1x1vB1 PHE 32 HB3 0.04 -0.14 -0.14 -0.04 3.06 2.78 1x1vB1 PHE 32 HD2 -0.01 0.06 -0.22 -0.04 7.28 7.07 1x1vB1 PHE 32 HE2 -0.03 -0.04 -0.09 -0.04 7.38 7.18 1x1vB1 PHE 32 HZ -0.01 -0.03 -0.08 -0.04 7.32 7.15 1x1vB1 SER 33 H 0.14 0.46 0.17 -0.55 8.46 8.68 1x1vB1 SER 33 HA 0.12 0.09 0.99 -0.75 4.49 4.94 1x1vB1 SER 33 HB2 0.11 0.02 -0.41 -0.04 3.95 3.63 1x1vB1 SER 33 HB3 0.18 0.12 0.07 -0.04 3.93 4.26 1x1vB1 GLY 34 H 0.05 0.65 0.23 -0.55 8.43 8.82 1x1vB1 GLY 34 HA2 0.08 0.19 0.68 -0.51 4.01 4.45 1x1vB1 GLY 34 HA3 0.07 -0.04 0.51 -0.51 4.01 4.03 1x1vB1 ASP 35 H 0.01 0.15 0.18 -0.55 8.40 8.19 1x1vB1 ASP 35 HA -0.01 0.17 0.82 -0.75 4.63 4.86 1x1vB1 ASP 35 HB2 0.04 0.07 0.10 -0.04 2.71 2.87 1x1vB1 ASP 35 HB3 0.05 0.04 0.09 -0.04 2.70 2.84 1x1vB1 VAL 36 H -0.19 -0.01 -0.03 -0.55 8.24 7.46 1x1vB1 VAL 36 HA -0.23 0.27 0.76 -0.75 4.13 4.18 1x1vB1 VAL 36 HB -1.10 -0.12 -0.09 -0.04 2.12 0.77 1x1vB1 VAL 36 HG13 -0.61 0.02 -0.24 -0.04 0.97 0.10 1x1vB1 VAL 36 HG23 -0.71 0.04 -0.05 -0.04 0.95 0.20 1x1vB1 VAL 37 H -0.05 0.66 0.23 -0.55 8.24 8.53 1x1vB1 VAL 37 HA 0.09 0.10 0.89 -0.75 4.13 4.46 1x1vB1 VAL 37 HB 0.11 0.09 0.14 -0.04 2.12 2.41 1x1vB1 VAL 37 HG13 0.16 -0.02 -0.15 -0.04 0.97 0.92 1x1vB1 VAL 37 HG23 0.09 0.00 -0.36 -0.04 0.95 0.64 1x1vB1 ASP 38 H 0.17 0.44 0.23 -0.55 8.40 8.69 1x1vB1 ASP 38 HA 0.39 0.00 0.50 -0.75 4.63 4.76 1x1vB1 ASP 38 HB2 0.23 0.01 -0.16 -0.04 2.71 2.75 1x1vB1 ASP 38 HB3 0.18 0.09 -0.20 -0.04 2.70 2.73 1x1vB1 ALA 39 H 0.21 0.44 0.16 -0.55 8.40 8.66 1x1vB1 ALA 39 HA 0.11 -0.00 0.54 -0.75 4.34 4.23 1x1vB1 ALA 39 HB3 -0.04 0.11 -0.10 -0.04 1.41 1.34 1x1vB1 VAL 40 H 0.06 0.41 0.07 -0.55 8.24 8.24 1x1vB1 VAL 40 HA 0.12 0.31 0.94 -0.75 4.13 4.75 1x1vB1 VAL 40 HB 0.05 -0.08 0.01 -0.04 2.12 2.05 1x1vB1 VAL 40 HG13 -0.19 -0.00 -0.22 -0.04 0.97 0.52 1x1vB1 VAL 40 HG23 0.12 -0.00 -0.18 -0.04 0.95 0.85 1x1vB1 ASP 41 H 0.09 0.65 0.32 -0.55 8.40 8.91 1x1vB1 ASP 41 HA -0.27 -0.08 0.99 -0.75 4.63 4.52 1x1vB1 ASP 41 HB2 0.04 0.02 0.13 -0.04 2.71 2.86 1x1vB1 ASP 41 HB3 -0.26 -0.01 0.01 -0.04 2.70 2.40 1x1vB1 VAL 42 H -0.21 -0.01 0.23 -0.55 8.24 7.70 1x1vB1 VAL 42 HA -0.03 0.31 1.03 -0.75 4.13 4.70 1x1vB1 VAL 42 HB 0.19 -0.04 0.07 -0.04 2.12 2.29 1x1vB1 VAL 42 HG13 0.24 0.02 -0.15 -0.04 0.97 1.05 1x1vB1 VAL 42 HG23 -0.11 0.00 -0.24 -0.04 0.95 0.56 1x1vB1 THR 43 H 0.03 0.66 0.34 -0.55 8.28 8.77 1x1vB1 THR 43 HA -0.04 0.32 1.16 -0.75 4.39 5.08 1x1vB1 THR 43 HB -0.03 0.07 0.03 -0.04 4.32 4.35 1x1vB1 THR 43 HG23 -0.07 -0.01 -0.08 -0.04 1.22 1.02 1x1vB1 PHE 44 H -0.31 0.84 0.39 -0.55 8.34 8.71 1x1vB1 PHE 44 HA 0.07 0.05 0.99 -0.75 4.62 4.98 1x1vB1 PHE 44 HB2 0.11 0.09 -0.03 -0.04 3.15 3.27 1x1vB1 PHE 44 HB3 0.10 -0.06 -0.22 -0.04 3.06 2.84 1x1vB1 PHE 44 HD2 0.10 -0.02 -0.47 -0.04 7.28 6.86 1x1vB1 PHE 44 HE2 0.06 -0.02 -0.11 -0.04 7.38 7.27 1x1vB1 PHE 44 HZ 0.01 0.04 -0.07 -0.04 7.32 7.26 1x1vB1 THR 45 H 0.27 0.53 0.26 -0.55 8.28 8.79 1x1vB1 THR 45 HA 0.02 0.28 1.10 -0.75 4.39 5.03 1x1vB1 THR 45 HB 0.01 0.05 0.05 -0.04 4.32 4.39 1x1vB1 THR 45 HG23 0.06 -0.00 -0.06 -0.04 1.22 1.17 1x1vB1 TYR 46 H 0.16 0.17 0.10 -0.55 8.29 8.17 1x1vB1 TYR 46 HA 0.22 0.11 0.28 -0.75 4.56 4.41 1x1vB1 TYR 46 HB2 0.36 0.06 0.13 -0.04 3.06 3.56 1x1vB1 TYR 46 HB3 0.09 0.00 0.19 -0.04 2.98 3.22 1x1vB1 TYR 46 HD2 0.25 0.05 0.05 -0.04 7.15 7.46 1x1vB1 TYR 46 HE2 0.24 0.03 0.02 -0.04 6.85 7.10 1x1vB1 TYR 47 H -0.77 0.18 0.07 -0.55 8.29 7.21 1x1vB1 TYR 47 HA -0.25 0.15 0.83 -0.75 4.56 4.54 1x1vB1 TYR 47 HB2 -0.69 -0.04 0.23 -0.04 3.06 2.52 1x1vB1 TYR 47 HB3 -0.28 0.02 0.17 -0.04 2.98 2.85 1x1vB1 TYR 47 HD2 -1.22 -0.05 0.01 -0.04 7.15 5.85 1x1vB1 TYR 47 HE2 0.12 0.03 -0.01 -0.04 6.85 6.95 1x1vB1 GLY 48 H -0.18 0.45 -0.23 -0.55 8.43 7.92 1x1vB1 GLY 48 HA2 -0.13 0.02 0.30 -0.51 4.01 3.69 1x1vB1 GLY 48 HA3 -0.06 0.14 0.64 -0.51 4.01 4.22 1x1vB1 LYS 49 H -0.00 -0.00 -0.68 -0.55 8.42 7.18 1x1vB1 LYS 49 HA -0.01 0.16 0.49 -0.75 4.32 4.20 1x1vB1 LYS 49 HB2 0.11 -0.10 -0.00 -0.04 1.87 1.84 1x1vB1 LYS 49 HB3 0.02 0.06 -0.08 -0.04 1.79 1.75 1x1vB1 LYS 49 HG2 0.05 0.02 -0.03 -0.04 1.46 1.45 1x1vB1 LYS 49 HG3 0.01 0.04 -0.10 -0.04 1.46 1.37 1x1vB1 LYS 49 HD2 0.01 0.04 -0.20 -0.04 1.69 1.50 1x1vB1 LYS 49 HD3 0.07 -0.06 -0.02 -0.04 1.68 1.63 1x1vB1 LYS 49 HE2 0.03 -0.03 -0.00 -0.04 2.99 2.95 1x1vB1 LYS 49 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 1x1vB1 THR 50 H -0.04 0.18 0.15 -0.55 8.28 8.03 1x1vB1 THR 50 HA -0.10 0.27 1.15 -0.75 4.39 4.96 1x1vB1 THR 50 HB -0.06 0.03 0.00 -0.04 4.32 4.25 1x1vB1 THR 50 HG23 -0.02 0.01 -0.05 -0.04 1.22 1.11 1x1vB1 GLU 51 H -0.47 0.44 0.34 -0.55 8.60 8.36 1x1vB1 GLU 51 HA -0.18 0.15 0.80 -0.75 4.29 4.30 1x1vB1 GLU 51 HB2 -0.91 -0.01 0.03 -0.04 2.09 1.16 1x1vB1 GLU 51 HB3 -0.22 0.07 0.11 -0.04 1.99 1.91 1x1vB1 GLU 51 HG2 -0.10 -0.11 -0.23 -0.04 2.34 1.85 1x1vB1 GLU 51 HG3 -0.06 0.00 -0.00 -0.04 2.34 2.25 1x1vB1 THR 52 H -0.14 0.27 0.27 -0.55 8.28 8.13 1x1vB1 THR 52 HA -0.11 0.43 0.90 -0.75 4.39 4.85 1x1vB1 THR 52 HB -0.16 -0.02 0.04 -0.04 4.32 4.14 1x1vB1 THR 52 HG23 -0.09 0.02 -0.17 -0.04 1.22 0.94 1x1vB1 ARG 53 H -0.25 0.03 0.30 -0.55 8.46 7.98 1x1vB1 ARG 53 HA -0.14 0.33 1.11 -0.75 4.34 4.89 1x1vB1 ARG 53 HB2 -0.18 -0.05 0.05 -0.04 1.90 1.69 1x1vB1 ARG 53 HB3 -0.99 0.03 -0.08 -0.04 1.80 0.73 1x1vB1 ARG 53 HG2 0.25 -0.05 -0.33 -0.04 1.67 1.49 1x1vB1 ARG 53 HG3 0.32 0.01 -0.07 -0.04 1.67 1.90 1x1vB1 ARG 53 HD2 0.16 -0.00 -0.01 -0.04 3.22 3.33 1x1vB1 ARG 53 HD3 -0.04 0.05 0.10 -0.04 3.22 3.29 1x1vB1 HIS 54 H -0.62 -0.20 0.24 -0.55 8.41 7.28 1x1vB1 HIS 54 HA -0.27 -0.03 0.44 -0.75 4.63 4.01 1x1vB1 HIS 54 HB2 -0.22 0.18 0.02 -0.04 3.26 3.20 1x1vB1 HIS 54 HB3 -0.21 0.05 -0.04 -0.04 3.20 2.97 1x1vB1 HIS 54 HD2 -0.13 0.11 -0.29 -0.04 6.97 6.61 1x1vB1 HIS 54 HE1 -0.05 0.00 -0.07 -0.04 7.75 7.58 1x1vB1 PHE 55 H -0.24 0.77 0.33 -0.55 8.34 8.64 1x1vB1 PHE 55 HA -0.29 0.24 0.85 -0.75 4.62 4.67 1x1vB1 PHE 55 HB2 -0.46 -0.00 0.07 -0.04 3.15 2.72 1x1vB1 PHE 55 HB3 -1.24 -0.04 -0.00 -0.04 3.06 1.73 1x1vB1 PHE 55 HD2 -0.34 0.06 -0.12 -0.04 7.28 6.83 1x1vB1 PHE 55 HE2 0.07 0.01 -0.12 -0.04 7.38 7.29 1x1vB1 PHE 55 HZ 0.14 0.02 -0.14 -0.04 7.32 7.30 1x1vB1 GLY 56 H -0.00 0.08 0.11 -0.55 8.43 8.07 1x1vB1 GLY 56 HA2 0.08 -0.07 0.25 -0.51 4.01 3.76 1x1vB1 GLY 56 HA3 0.06 0.05 0.68 -0.51 4.01 4.29 1x1vB1 GLY 57 H 0.02 0.66 0.12 -0.55 8.43 8.68 1x1vB1 GLY 57 HA2 -0.07 0.16 0.78 -0.51 4.01 4.37 1x1vB1 GLY 57 HA3 -0.09 0.17 0.32 -0.51 4.01 3.89 1x1vB1 SER 58 H -0.09 0.08 0.11 -0.55 8.46 8.02 1x1vB1 SER 58 HA -0.18 0.05 0.22 -0.75 4.49 3.83 1x1vB1 SER 58 HB2 -0.04 -0.13 0.19 -0.04 3.95 3.93 1x1vB1 SER 58 HB3 -0.07 0.03 0.04 -0.04 3.93 3.90 1x1vB1 GLY 59 H 0.01 0.08 0.06 -0.55 8.43 8.04 1x1vB1 GLY 59 HA2 0.13 -0.04 -0.02 -0.51 4.01 3.57 1x1vB1 GLY 59 HA3 0.10 0.19 0.19 -0.51 4.01 3.98 1x1vB1 GLY 60 H 0.23 -0.01 -0.19 -0.55 8.43 7.91 1x1vB1 GLY 60 HA2 0.12 0.18 0.76 -0.51 4.01 4.57 1x1vB1 GLY 60 HA3 0.13 -0.02 0.23 -0.51 4.01 3.84 1x1vB1 THR 61 H 0.10 0.72 0.34 -0.55 8.28 8.88 1x1vB1 THR 61 HA -0.02 0.20 0.69 -0.75 4.39 4.49 1x1vB1 THR 61 HB 0.03 0.04 0.23 -0.04 4.32 4.57 1x1vB1 THR 61 HG23 -0.21 0.05 0.01 -0.04 1.22 1.03 1x1vB1 PRO 62 HA -0.81 0.14 0.50 -0.51 4.44 3.77 1x1vB1 PRO 62 HB2 -0.54 -0.03 -0.11 -0.04 2.28 1.56 1x1vB1 PRO 62 HB3 -1.43 0.02 -0.02 -0.04 2.02 0.55 1x1vB1 PRO 62 HG2 -0.27 0.01 0.08 -0.04 2.03 1.81 1x1vB1 PRO 62 HG3 -0.19 0.05 0.05 -0.04 2.03 1.90 1x1vB1 PRO 62 HD2 -0.18 0.07 0.26 -0.04 3.68 3.79 1x1vB1 PRO 62 HD3 -0.08 0.26 0.26 -0.04 3.65 4.05 1x1vB1 HIS 63 H -0.40 0.41 0.19 -0.55 8.41 8.07 1x1vB1 HIS 63 HA -0.26 0.11 0.63 -0.75 4.63 4.35 1x1vB1 HIS 63 HB2 -1.16 -0.01 0.21 -0.04 3.26 2.26 1x1vB1 HIS 63 HB3 -0.64 -0.02 0.04 -0.04 3.20 2.54 1x1vB1 HIS 63 HD2 0.04 -0.03 0.04 -0.04 6.97 6.98 1x1vB1 HIS 63 HE1 -0.01 -0.02 -0.02 -0.04 7.75 7.66 1x1vB1 GLU 64 H -0.13 0.20 0.10 -0.55 8.60 8.23 1x1vB1 GLU 64 HA -0.17 0.17 0.79 -0.75 4.29 4.32 1x1vB1 GLU 64 HB2 -0.14 -0.02 -0.06 -0.04 2.09 1.82 1x1vB1 GLU 64 HB3 -0.09 0.01 0.05 -0.04 1.99 1.92 1x1vB1 GLU 64 HG2 -0.09 -0.00 -0.38 -0.04 2.34 1.82 1x1vB1 GLU 64 HG3 -0.11 -0.01 -0.22 -0.04 2.34 1.96 1x1vB1 ILE 65 H -0.19 0.96 0.41 -0.55 8.25 8.88 1x1vB1 ILE 65 HA -0.40 0.13 0.86 -0.75 4.18 4.02 1x1vB1 ILE 65 HB -0.31 -0.05 0.27 -0.04 1.89 1.75 1x1vB1 ILE 65 HG12 -0.77 0.02 -0.08 -0.04 1.49 0.63 1x1vB1 ILE 65 HG13 -0.19 0.04 -0.12 -0.04 1.21 0.90 1x1vB1 ILE 65 HG23 -0.72 -0.00 -0.19 -0.04 0.93 -0.03 1x1vB1 ILE 65 HD13 -0.03 -0.01 -0.06 -0.04 0.88 0.74 1x1vB1 VAL 66 H -0.10 0.22 0.02 -0.55 8.24 7.84 1x1vB1 VAL 66 HA -0.06 0.15 0.93 -0.75 4.13 4.39 1x1vB1 VAL 66 HB -0.01 -0.02 0.09 -0.04 2.12 2.14 1x1vB1 VAL 66 HG13 -0.02 0.03 -0.12 -0.04 0.97 0.82 1x1vB1 VAL 66 HG23 -0.04 -0.00 -0.13 -0.04 0.95 0.74 1x1vB1 LEU 67 H -0.04 0.59 0.30 -0.55 8.37 8.68 1x1vB1 LEU 67 HA -0.02 -0.03 0.60 -0.75 4.35 4.15 1x1vB1 LEU 67 HB2 -0.01 0.22 0.17 -0.04 1.64 1.98 1x1vB1 LEU 67 HB3 -0.04 0.12 0.06 -0.04 1.64 1.73 1x1vB1 LEU 67 HG -0.04 -0.01 -0.13 -0.04 1.64 1.41 1x1vB1 LEU 67 HD13 0.04 0.07 -0.06 -0.04 0.93 0.94 1x1vB1 LEU 67 HD23 -0.02 -0.04 -0.24 -0.04 0.89 0.55 1x1vB1 GLN 68 H -0.04 0.08 0.16 -0.55 8.47 8.12 1x1vB1 GLN 68 HA -0.02 0.26 0.72 -0.75 4.36 4.56 1x1vB1 GLN 68 HB2 -0.02 -0.05 0.08 -0.04 2.15 2.13 1x1vB1 GLN 68 HB3 -0.01 -0.03 -0.20 -0.04 2.02 1.73 1x1vB1 GLN 68 HG2 0.00 0.02 -0.15 -0.04 2.40 2.23 1x1vB1 GLN 68 HG3 0.01 0.08 -0.36 -0.04 2.39 2.07 1x1vB1 GLN 68 HE21 0.06 -0.03 -0.00 -0.04 6.97 6.96 1x1vB1 GLN 68 HE22 0.06 0.21 0.03 -0.04 7.69 7.95 1x1vB1 GLU 69 H -0.04 0.14 0.09 -0.55 8.60 8.25 1x1vB1 GLU 69 HA -0.07 0.04 0.07 -0.75 4.29 3.58 1x1vB1 GLU 69 HB2 -0.01 -0.05 0.22 -0.04 2.09 2.20 1x1vB1 GLU 69 HB3 -0.01 0.03 0.21 -0.04 1.99 2.18 1x1vB1 GLU 69 HG2 0.01 0.01 0.06 -0.04 2.34 2.38 1x1vB1 GLU 69 HG3 0.01 -0.00 0.07 -0.04 2.34 2.38 1x1vB1 GLY 70 H -0.09 0.54 0.12 -0.55 8.43 8.45 1x1vB1 GLY 70 HA2 -0.14 0.06 -0.30 -0.51 4.01 3.12 1x1vB1 GLY 70 HA3 -0.09 0.00 0.26 -0.51 4.01 3.68 1x1vB1 GLU 71 H -0.30 0.17 -0.20 -0.55 8.60 7.72 1x1vB1 GLU 71 HA -0.18 0.08 0.73 -0.75 4.29 4.16 1x1vB1 GLU 71 HB2 -0.07 0.09 0.17 -0.04 2.09 2.23 1x1vB1 GLU 71 HB3 -0.10 -0.18 0.23 -0.04 1.99 1.90 1x1vB1 GLU 71 HG2 0.02 0.07 -0.12 -0.04 2.34 2.27 1x1vB1 GLU 71 HG3 0.02 -0.11 0.11 -0.04 2.34 2.32 1x1vB1 TYR 72 H -0.00 0.11 0.31 -0.55 8.29 8.16 1x1vB1 TYR 72 HA 0.04 0.23 0.94 -0.75 4.56 5.01 1x1vB1 TYR 72 HB2 0.03 0.00 0.00 -0.04 3.06 3.05 1x1vB1 TYR 72 HB3 0.02 0.06 0.07 -0.04 2.98 3.09 1x1vB1 TYR 72 HD2 0.01 -0.00 -0.01 -0.04 7.15 7.10 1x1vB1 TYR 72 HE2 -0.01 -0.00 -0.07 -0.04 6.85 6.72 1x1vB1 LEU 73 H 0.18 0.24 0.21 -0.55 8.37 8.46 1x1vB1 LEU 73 HA 0.16 0.12 0.77 -0.75 4.35 4.64 1x1vB1 LEU 73 HB2 0.13 0.03 0.27 -0.04 1.64 2.02 1x1vB1 LEU 73 HB3 0.21 0.04 0.10 -0.04 1.64 1.95 1x1vB1 LEU 73 HG 0.08 -0.04 -0.04 -0.04 1.64 1.60 1x1vB1 LEU 73 HD13 0.09 0.01 -0.05 -0.04 0.93 0.94 1x1vB1 LEU 73 HD23 0.07 0.01 -0.08 -0.04 0.89 0.85 1x1vB1 VAL 74 H 0.14 0.54 0.49 -0.55 8.24 8.87 1x1vB1 VAL 74 HA 0.09 0.17 0.98 -0.75 4.13 4.61 1x1vB1 VAL 74 HB 0.07 0.14 0.20 -0.04 2.12 2.49 1x1vB1 VAL 74 HG13 0.11 0.04 -0.15 -0.04 0.97 0.92 1x1vB1 VAL 74 HG23 0.08 -0.04 -0.20 -0.04 0.95 0.74 1x1vB1 GLY 75 H 0.16 0.18 0.14 -0.55 8.43 8.36 1x1vB1 GLY 75 HA2 0.04 0.33 0.70 -0.51 4.01 4.57 1x1vB1 GLY 75 HA3 0.05 -0.01 0.37 -0.51 4.01 3.90 1x1vB1 MET 76 H -0.04 0.49 0.24 -0.55 8.47 8.60 1x1vB1 MET 76 HA -0.28 0.27 0.85 -0.75 4.52 4.60 1x1vB1 MET 76 HB2 0.11 -0.02 -0.07 -0.04 2.15 2.13 1x1vB1 MET 76 HB3 -0.03 -0.05 0.05 -0.04 2.03 1.97 1x1vB1 MET 76 HG2 -0.34 0.10 0.01 -0.04 2.63 2.36 1x1vB1 MET 76 HG3 -0.85 0.00 0.08 -0.04 2.56 1.75 1x1vB1 MET 76 HE3 0.72 0.00 -0.09 -0.04 2.10 2.69 1x1vB1 LYS 77 H -0.42 0.69 0.29 -0.55 8.42 8.43 1x1vB1 LYS 77 HA -0.72 0.14 0.83 -0.75 4.32 3.81 1x1vB1 LYS 77 HB2 -0.28 -0.06 -0.12 -0.04 1.87 1.37 1x1vB1 LYS 77 HB3 -0.37 0.03 -0.09 -0.04 1.79 1.31 1x1vB1 LYS 77 HG2 -0.36 0.22 0.28 -0.04 1.46 1.55 1x1vB1 LYS 77 HG3 -0.24 -0.09 -0.05 -0.04 1.46 1.04 1x1vB1 LYS 77 HD2 -0.17 -0.02 -0.11 -0.04 1.69 1.35 1x1vB1 LYS 77 HD3 -0.22 0.02 -0.05 -0.04 1.68 1.40 1x1vB1 LYS 77 HE2 -0.12 0.00 -0.06 -0.04 2.99 2.77 1x1vB1 LYS 77 HE3 -0.16 0.02 -0.04 -0.04 2.99 2.77 1x1vB1 GLY 78 H -1.12 0.65 0.32 -0.55 8.43 7.73 1x1vB1 GLY 78 HA2 -0.36 -0.03 0.13 -0.51 4.01 3.24 1x1vB1 GLY 78 HA3 -0.50 0.14 0.56 -0.51 4.01 3.71 1x1vB1 GLU 79 H 0.03 0.61 0.31 -0.55 8.60 9.00 1x1vB1 GLU 79 HA 0.02 0.25 0.58 -0.75 4.29 4.39 1x1vB1 GLU 79 HB2 -0.04 -0.00 -0.08 -0.04 2.09 1.92 1x1vB1 GLU 79 HB3 -0.08 -0.05 -0.29 -0.04 1.99 1.53 1x1vB1 GLU 79 HG2 -0.15 0.14 -0.13 -0.04 2.34 2.16 1x1vB1 GLU 79 HG3 -0.14 -0.08 -0.46 -0.04 2.34 1.62 1x1vB1 PHE 80 H -0.27 0.65 0.17 -0.55 8.34 8.33 1x1vB1 PHE 80 HA 0.08 0.13 1.08 -0.75 4.62 5.16 1x1vB1 PHE 80 HB2 0.07 0.01 -0.13 -0.04 3.15 3.07 1x1vB1 PHE 80 HB3 0.11 0.01 -0.16 -0.04 3.06 2.99 1x1vB1 PHE 80 HD2 0.12 -0.04 -0.23 -0.04 7.28 7.10 1x1vB1 PHE 80 HE2 0.15 0.01 -0.08 -0.04 7.38 7.42 1x1vB1 PHE 80 HZ 0.11 0.02 -0.01 -0.04 7.32 7.39 1x1vB1 GLY 81 H 0.17 0.67 0.32 -0.55 8.43 9.05 1x1vB1 GLY 81 HA2 0.05 0.04 0.72 -0.51 4.01 4.31 1x1vB1 GLY 81 HA3 0.02 0.17 0.25 -0.51 4.01 3.95 1x1vB1 ASN 82 H 0.05 0.13 0.16 -0.55 8.53 8.32 1x1vB1 ASN 82 HA 0.09 0.10 0.37 -0.75 4.76 4.57 1x1vB1 ASN 82 HB2 0.05 0.03 0.05 -0.04 2.88 2.97 1x1vB1 ASN 82 HB3 0.02 0.04 0.09 -0.04 2.79 2.89 1x1vB1 ASN 82 HD21 0.04 -0.02 -0.15 -0.04 7.03 6.86 1x1vB1 ASN 82 HD22 0.05 0.06 -0.16 -0.04 7.74 7.65 1x1vB1 TYR 83 H 0.12 0.38 0.08 -0.55 8.29 8.32 1x1vB1 TYR 83 HA -0.22 0.11 0.66 -0.75 4.56 4.36 1x1vB1 TYR 83 HB2 -0.10 0.10 -0.17 -0.04 3.06 2.85 1x1vB1 TYR 83 HB3 -0.07 0.03 0.12 -0.04 2.98 3.02 1x1vB1 TYR 83 HD2 -0.20 0.04 -0.03 -0.04 7.15 6.91 1x1vB1 TYR 83 HE2 -0.13 0.01 -0.08 -0.04 6.85 6.61 1x1vB1 HIS 84 H -0.49 0.19 0.03 -0.55 8.41 7.59 1x1vB1 HIS 84 HA -0.09 0.04 0.33 -0.75 4.63 4.16 1x1vB1 HIS 84 HB2 -0.17 0.13 0.00 -0.04 3.26 3.19 1x1vB1 HIS 84 HB3 -0.09 0.03 0.16 -0.04 3.20 3.26 1x1vB1 HIS 84 HD2 -1.29 0.02 -0.14 -0.04 6.97 5.51 1x1vB1 HIS 84 HE1 -0.13 0.03 0.00 -0.04 7.75 7.61 1x1vB1 GLY 85 H 0.02 0.03 -0.15 -0.55 8.43 7.78 1x1vB1 GLY 85 HA2 0.05 0.00 0.24 -0.51 4.01 3.79 1x1vB1 GLY 85 HA3 0.07 0.16 0.37 -0.51 4.01 4.10 1x1vB1 VAL 86 H 0.12 0.17 -0.42 -0.55 8.24 7.57 1x1vB1 VAL 86 HA 0.10 0.14 0.79 -0.75 4.13 4.41 1x1vB1 VAL 86 HB 0.23 0.11 -0.04 -0.04 2.12 2.38 1x1vB1 VAL 86 HG13 0.17 -0.04 -0.28 -0.04 0.97 0.78 1x1vB1 VAL 86 HG23 0.12 0.01 -0.18 -0.04 0.95 0.85 1x1vB1 VAL 87 H 0.10 0.14 0.08 -0.55 8.24 8.00 1x1vB1 VAL 87 HA 0.14 0.25 0.51 -0.75 4.13 4.28 1x1vB1 VAL 87 HB 0.08 -0.12 0.17 -0.04 2.12 2.21 1x1vB1 VAL 87 HG13 0.22 0.02 -0.29 -0.04 0.97 0.87 1x1vB1 VAL 87 HG23 0.10 -0.00 -0.08 -0.04 0.95 0.93 1x1vB1 VAL 88 H 0.14 0.60 0.33 -0.55 8.24 8.76 1x1vB1 VAL 88 HA 0.12 0.24 1.00 -0.75 4.13 4.74 1x1vB1 VAL 88 HB 0.14 0.12 -0.16 -0.04 2.12 2.18 1x1vB1 VAL 88 HG13 0.26 -0.04 -0.42 -0.04 0.97 0.74 1x1vB1 VAL 88 HG23 -0.06 0.01 -0.27 -0.04 0.95 0.59 1x1vB1 VAL 89 H 0.13 0.76 0.25 -0.55 8.24 8.83 1x1vB1 VAL 89 HA 0.23 0.09 0.80 -0.75 4.13 4.49 1x1vB1 VAL 89 HB 0.15 -0.01 0.18 -0.04 2.12 2.41 1x1vB1 VAL 89 HG13 0.20 -0.03 -0.11 -0.04 0.97 1.00 1x1vB1 VAL 89 HG23 0.16 0.01 -0.08 -0.04 0.95 1.00 1x1vB1 GLY 90 H 0.10 0.46 0.44 -0.55 8.43 8.88 1x1vB1 GLY 90 HA2 -0.09 -0.12 0.79 -0.51 4.01 4.08 1x1vB1 GLY 90 HA3 -0.03 0.22 0.35 -0.51 4.01 4.04 1x1vB1 LYS 91 H 0.05 0.39 0.22 -0.55 8.42 8.53 1x1vB1 LYS 91 HA -0.00 0.39 0.57 -0.75 4.32 4.53 1x1vB1 LYS 91 HB2 -0.07 -0.14 -0.09 -0.04 1.87 1.54 1x1vB1 LYS 91 HB3 -0.10 -0.01 -0.19 -0.04 1.79 1.46 1x1vB1 LYS 91 HG2 -0.05 0.26 -0.45 -0.04 1.46 1.17 1x1vB1 LYS 91 HG3 -0.04 0.05 -0.74 -0.04 1.46 0.68 1x1vB1 LYS 91 HD2 -0.08 -0.09 -0.26 -0.04 1.69 1.22 1x1vB1 LYS 91 HD3 -0.09 0.03 -0.23 -0.04 1.68 1.35 1x1vB1 LYS 91 HE2 -0.05 0.09 -0.28 -0.04 2.99 2.71 1x1vB1 LYS 91 HE3 -0.05 -0.10 -0.53 -0.04 2.99 2.27 1x1vB1 LEU 92 H -0.00 0.51 0.25 -0.55 8.37 8.58 1x1vB1 LEU 92 HA -0.11 0.23 0.98 -0.75 4.35 4.69 1x1vB1 LEU 92 HB2 0.12 -0.04 -0.24 -0.04 1.64 1.43 1x1vB1 LEU 92 HB3 0.18 -0.05 0.01 -0.04 1.64 1.74 1x1vB1 LEU 92 HG 0.16 -0.01 -0.02 -0.04 1.64 1.73 1x1vB1 LEU 92 HD13 0.32 -0.02 -0.11 -0.04 0.93 1.08 1x1vB1 LEU 92 HD23 -0.31 0.05 0.06 -0.04 0.89 0.65 1x1vB1 GLY 93 H -0.34 0.84 0.43 -0.55 8.43 8.81 1x1vB1 GLY 93 HA2 -0.06 0.11 0.81 -0.51 4.01 4.36 1x1vB1 GLY 93 HA3 -0.21 0.05 0.34 -0.51 4.01 3.67 1x1vB1 PHE 94 H 0.21 0.59 0.30 -0.55 8.34 8.89 1x1vB1 PHE 94 HA 0.07 0.25 0.94 -0.75 4.62 5.12 1x1vB1 PHE 94 HB2 0.17 -0.08 0.04 -0.04 3.15 3.24 1x1vB1 PHE 94 HB3 0.15 0.04 0.04 -0.04 3.06 3.25 1x1vB1 PHE 94 HD2 0.20 0.04 -0.05 -0.04 7.28 7.43 1x1vB1 PHE 94 HE2 0.33 -0.01 -0.10 -0.04 7.38 7.56 1x1vB1 PHE 94 HZ 0.23 -0.02 -0.09 -0.04 7.32 7.40 1x1vB1 SER 95 H 0.18 0.41 0.22 -0.55 8.46 8.73 1x1vB1 SER 95 HA 0.19 0.11 1.06 -0.75 4.49 5.10 1x1vB1 SER 95 HB2 0.05 0.16 0.08 -0.04 3.95 4.20 1x1vB1 SER 95 HB3 0.03 -0.03 -0.04 -0.04 3.93 3.85 1x1vB1 THR 96 H 0.17 0.78 0.37 -0.55 8.28 9.06 1x1vB1 THR 96 HA 0.14 0.19 1.11 -0.75 4.39 5.08 1x1vB1 THR 96 HB 0.11 0.01 0.21 -0.04 4.32 4.61 1x1vB1 THR 96 HG23 0.24 0.01 -0.18 -0.04 1.22 1.25 1x1vB1 ASN 97 H 0.09 0.21 0.30 -0.55 8.53 8.59 1x1vB1 ASN 97 HA 0.05 0.18 0.62 -0.75 4.76 4.86 1x1vB1 ASN 97 HB2 0.06 0.03 0.18 -0.04 2.88 3.11 1x1vB1 ASN 97 HB3 0.10 0.06 0.17 -0.04 2.79 3.07 1x1vB1 ASN 97 HD21 0.00 0.64 0.28 -0.04 7.03 7.91 1x1vB1 ASN 97 HD22 0.09 -0.03 0.09 -0.04 7.74 7.85 1x1vB1 LYS 98 H 0.06 -0.11 -0.20 -0.55 8.42 7.61 1x1vB1 LYS 98 HA 0.01 0.23 0.90 -0.75 4.32 4.70 1x1vB1 LYS 98 HB2 0.05 -0.08 0.14 -0.04 1.87 1.93 1x1vB1 LYS 98 HB3 0.01 0.03 0.04 -0.04 1.79 1.84 1x1vB1 LYS 98 HG2 0.01 -0.12 -0.00 -0.04 1.46 1.30 1x1vB1 LYS 98 HG3 0.01 -0.00 0.02 -0.04 1.46 1.45 1x1vB1 LYS 98 HD2 0.00 0.02 0.00 -0.04 1.69 1.68 1x1vB1 LYS 98 HD3 0.01 0.09 -0.25 -0.04 1.68 1.48 1x1vB1 LYS 98 HE2 -0.04 -0.02 -0.21 -0.04 2.99 2.68 1x1vB1 LYS 98 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.90 1x1vB1 LYS 99 H 0.06 -0.03 0.09 -0.55 8.42 7.99 1x1vB1 LYS 99 HA -0.09 0.26 0.84 -0.75 4.32 4.57 1x1vB1 LYS 99 HB2 -0.08 -0.07 -0.10 -0.04 1.87 1.58 1x1vB1 LYS 99 HB3 -0.54 0.00 -0.10 -0.04 1.79 1.11 1x1vB1 LYS 99 HG2 -0.15 0.06 0.08 -0.04 1.46 1.40 1x1vB1 LYS 99 HG3 -0.15 -0.01 -0.02 -0.04 1.46 1.24 1x1vB1 LYS 99 HD2 -0.74 0.08 -0.06 -0.04 1.69 0.93 1x1vB1 LYS 99 HD3 -0.25 0.04 0.12 -0.04 1.68 1.54 1x1vB1 LYS 99 HE2 -0.24 0.03 0.04 -0.04 2.99 2.78 1x1vB1 LYS 99 HE3 -0.14 -0.02 0.02 -0.04 2.99 2.81 1x1vB1 SER 100 H -0.23 0.24 0.19 -0.55 8.46 8.11 1x1vB1 SER 100 HA -0.00 0.09 1.07 -0.75 4.49 4.90 1x1vB1 SER 100 HB2 -0.06 0.01 -0.01 -0.04 3.95 3.85 1x1vB1 SER 100 HB3 -0.11 0.00 0.11 -0.04 3.93 3.89 1x1vB1 TYR 101 H 0.21 0.80 0.41 -0.55 8.29 9.15 1x1vB1 TYR 101 HA 0.02 0.16 0.97 -0.75 4.56 4.96 1x1vB1 TYR 101 HB2 0.24 -0.00 0.11 -0.04 3.06 3.37 1x1vB1 TYR 101 HB3 0.35 -0.01 -0.00 -0.04 2.98 3.28 1x1vB1 TYR 101 HD2 0.15 0.05 -0.10 -0.04 7.15 7.21 1x1vB1 TYR 101 HE2 0.06 -0.02 -0.07 -0.04 6.85 6.78 1x1vB1 GLY 102 H -0.26 0.11 0.14 -0.55 8.43 7.88 1x1vB1 GLY 102 HA2 -1.55 0.09 0.13 -0.51 4.01 2.17 1x1vB1 GLY 102 HA3 -1.00 0.04 0.61 -0.51 4.01 3.16 1x1vB1 PRO 103 HA -0.43 0.16 0.37 -0.51 4.44 4.03 1x1vB1 PRO 103 HB2 -0.17 0.04 -0.22 -0.04 2.28 1.88 1x1vB1 PRO 103 HB3 -0.22 -0.03 -0.17 -0.04 2.02 1.56 1x1vB1 PRO 103 HG2 -0.17 0.06 -0.02 -0.04 2.03 1.86 1x1vB1 PRO 103 HG3 -0.16 0.01 -0.05 -0.04 2.03 1.79 1x1vB1 PRO 103 HD2 -0.19 0.10 0.19 -0.04 3.68 3.74 1x1vB1 PRO 103 HD3 -0.19 0.07 0.15 -0.04 3.65 3.64 1x1vB1 PHE 104 H -0.15 0.74 0.36 -0.55 8.34 8.74 1x1vB1 PHE 104 HA -0.15 0.15 0.83 -0.75 4.62 4.70 1x1vB1 PHE 104 HB2 -0.03 -0.01 0.09 -0.04 3.15 3.16 1x1vB1 PHE 104 HB3 -0.17 0.01 0.03 -0.04 3.06 2.88 1x1vB1 PHE 104 HD2 -0.30 0.07 0.02 -0.04 7.28 7.03 1x1vB1 PHE 104 HE2 0.02 0.00 -0.07 -0.04 7.38 7.29 1x1vB1 PHE 104 HZ 0.15 -0.02 -0.06 -0.04 7.32 7.35 1x1vB1 GLY 105 H 0.07 0.11 0.07 -0.55 8.43 8.13 1x1vB1 GLY 105 HA2 0.02 0.11 0.19 -0.51 4.01 3.82 1x1vB1 GLY 105 HA3 0.01 0.21 0.61 -0.51 4.01 4.33 1x1vB1 ASN 106 H -0.04 0.20 -0.02 -0.55 8.53 8.13 1x1vB1 ASN 106 HA -0.03 0.19 0.85 -0.75 4.76 5.02 1x1vB1 ASN 106 HB2 0.00 -0.07 0.13 -0.04 2.88 2.91 1x1vB1 ASN 106 HB3 -0.00 -0.04 0.19 -0.04 2.79 2.90 1x1vB1 ASN 106 HD21 0.03 -0.02 -0.10 -0.04 7.03 6.91 1x1vB1 ASN 106 HD22 0.02 -0.05 -0.08 -0.04 7.74 7.59 1x1vB1 THR 107 H -0.06 0.37 0.13 -0.55 8.28 8.18 1x1vB1 THR 107 HA -0.01 0.09 1.03 -0.75 4.39 4.75 1x1vB1 THR 107 HB -0.10 -0.10 0.27 -0.04 4.32 4.36 1x1vB1 THR 107 HG23 0.03 0.01 -0.10 -0.04 1.22 1.12 1x1vB1 GLY 108 H -0.02 0.14 0.05 -0.55 8.43 8.05 1x1vB1 GLY 108 HA2 -0.05 0.06 0.32 -0.51 4.01 3.83 1x1vB1 GLY 108 HA3 -0.04 0.03 0.24 -0.51 4.01 3.73 1x1vB1 GLY 109 H -0.08 0.24 0.06 -0.55 8.43 8.11 1x1vB1 GLY 109 HA2 -0.08 0.03 0.28 -0.51 4.01 3.74 1x1vB1 GLY 109 HA3 -0.09 0.09 0.21 -0.51 4.01 3.70 1x1vB1 THR 110 H -0.33 0.45 0.28 -0.55 8.28 8.13 1x1vB1 THR 110 HA -0.20 0.10 0.54 -0.75 4.39 4.08 1x1vB1 THR 110 HB -1.19 0.01 0.27 -0.04 4.32 3.37 1x1vB1 THR 110 HG23 -0.17 0.03 -0.03 -0.04 1.22 1.00 1x1vB1 PRO 111 HA -0.11 0.16 0.75 -0.51 4.44 4.73 1x1vB1 PRO 111 HB2 -0.12 0.03 0.04 -0.04 2.28 2.20 1x1vB1 PRO 111 HB3 -0.12 0.01 0.15 -0.04 2.02 2.02 1x1vB1 PRO 111 HG2 -0.06 -0.00 0.11 -0.04 2.03 2.04 1x1vB1 PRO 111 HG3 -0.08 0.02 0.12 -0.04 2.03 2.05 1x1vB1 PRO 111 HD2 -0.09 0.02 0.30 -0.04 3.68 3.86 1x1vB1 PRO 111 HD3 -0.11 0.31 0.40 -0.04 3.65 4.21 1x1vB1 PHE 112 H -0.29 0.64 0.36 -0.55 8.34 8.50 1x1vB1 PHE 112 HA -0.12 0.14 0.44 -0.75 4.62 4.33 1x1vB1 PHE 112 HB2 -0.75 -0.01 0.09 -0.04 3.15 2.43 1x1vB1 PHE 112 HB3 -0.01 0.06 -0.04 -0.04 3.06 3.03 1x1vB1 PHE 112 HD2 -0.82 0.04 -0.30 -0.04 7.28 6.16 1x1vB1 PHE 112 HE2 -0.28 0.02 -0.27 -0.04 7.38 6.80 1x1vB1 PHE 112 HZ -0.11 0.03 -0.18 -0.04 7.32 7.02 1x1vB1 SER 113 H -0.13 0.31 0.15 -0.55 8.46 8.25 1x1vB1 SER 113 HA -0.41 0.09 0.82 -0.75 4.49 4.24 1x1vB1 SER 113 HB2 -0.14 0.01 -0.02 -0.04 3.95 3.76 1x1vB1 SER 113 HB3 -0.21 0.07 -0.10 -0.04 3.93 3.65 1x1vB1 LEU 114 H -0.21 0.62 0.21 -0.55 8.37 8.44 1x1vB1 LEU 114 HA 0.01 0.21 0.81 -0.75 4.35 4.63 1x1vB1 LEU 114 HB2 -0.13 -0.02 -0.07 -0.04 1.64 1.37 1x1vB1 LEU 114 HB3 -0.05 -0.09 0.22 -0.04 1.64 1.69 1x1vB1 LEU 114 HG 0.09 0.02 -0.28 -0.04 1.64 1.42 1x1vB1 LEU 114 HD13 0.25 0.01 -0.04 -0.04 0.93 1.11 1x1vB1 LEU 114 HD23 0.22 -0.02 -0.12 -0.04 0.89 0.94 1x1vB1 PRO 115 HA -0.00 0.11 0.76 -0.51 4.44 4.80 1x1vB1 PRO 115 HB2 0.01 0.01 -0.04 -0.04 2.28 2.22 1x1vB1 PRO 115 HB3 -0.01 0.04 0.05 -0.04 2.02 2.05 1x1vB1 PRO 115 HG2 0.00 0.03 0.04 -0.04 2.03 2.07 1x1vB1 PRO 115 HG3 -0.03 0.03 -0.01 -0.04 2.03 1.97 1x1vB1 PRO 115 HD2 0.01 0.15 0.07 -0.04 3.68 3.88 1x1vB1 PRO 115 HD3 -0.05 0.03 -0.37 -0.04 3.65 3.22 1x1vB1 ILE 116 H 0.03 0.53 0.17 -0.55 8.25 8.43 1x1vB1 ILE 116 HA 0.04 0.07 0.76 -0.75 4.18 4.30 1x1vB1 ILE 116 HB 0.05 0.15 0.08 -0.04 1.89 2.13 1x1vB1 ILE 116 HG12 0.07 -0.01 -0.25 -0.04 1.49 1.26 1x1vB1 ILE 116 HG13 0.06 0.02 -0.42 -0.04 1.21 0.83 1x1vB1 ILE 116 HG23 0.04 -0.03 -0.52 -0.04 0.93 0.37 1x1vB1 ILE 116 HD13 0.08 -0.05 -0.31 -0.04 0.88 0.55 1x1vB1 ALA 117 H 0.03 0.19 0.00 -0.55 8.40 8.07 1x1vB1 ALA 117 HA 0.02 0.07 0.37 -0.75 4.34 4.05 1x1vB1 ALA 117 HB3 0.02 -0.01 0.05 -0.04 1.41 1.43 1x1vB1 ALA 118 H 0.02 0.13 -0.21 -0.55 8.40 7.79 1x1vB1 ALA 118 HA 0.01 0.14 0.62 -0.75 4.34 4.36 1x1vB1 ALA 118 HB3 0.01 -0.00 -0.04 -0.04 1.41 1.34 1x1vB1 GLY 119 H -0.00 0.16 0.13 -0.55 8.43 8.17 1x1vB1 GLY 119 HA2 -0.03 0.16 0.44 -0.51 4.01 4.07 1x1vB1 GLY 119 HA3 0.00 0.10 0.78 -0.51 4.01 4.37 1x1vB1 LYS 120 H -0.01 0.54 0.40 -0.55 8.42 8.79 1x1vB1 LYS 120 HA 0.04 0.17 0.80 -0.75 4.32 4.57 1x1vB1 LYS 120 HB2 0.04 -0.00 0.11 -0.04 1.87 1.98 1x1vB1 LYS 120 HB3 -0.02 0.04 -0.26 -0.04 1.79 1.52 1x1vB1 LYS 120 HG2 -0.13 -0.05 -0.10 -0.04 1.46 1.14 1x1vB1 LYS 120 HG3 -0.07 -0.01 -0.26 -0.04 1.46 1.08 1x1vB1 LYS 120 HD2 -0.20 0.02 -0.04 -0.04 1.69 1.43 1x1vB1 LYS 120 HD3 -0.60 -0.02 -0.09 -0.04 1.68 0.94 1x1vB1 LYS 120 HE2 -0.22 -0.02 -0.11 -0.04 2.99 2.60 1x1vB1 LYS 120 HE3 -0.51 0.03 -0.05 -0.04 2.99 2.43 1x1vB1 ILE 121 H 0.07 0.70 0.37 -0.55 8.25 8.84 1x1vB1 ILE 121 HA 0.01 0.28 0.84 -0.75 4.18 4.56 1x1vB1 ILE 121 HB 0.07 -0.06 0.22 -0.04 1.89 2.08 1x1vB1 ILE 121 HG12 0.04 0.01 -0.03 -0.04 1.49 1.47 1x1vB1 ILE 121 HG13 0.08 0.01 -0.10 -0.04 1.21 1.16 1x1vB1 ILE 121 HG23 -0.24 -0.01 -0.04 -0.04 0.93 0.60 1x1vB1 ILE 121 HD13 0.23 -0.04 -0.16 -0.04 0.88 0.87 1x1vB1 SER 122 H 0.01 0.56 0.30 -0.55 8.46 8.79 1x1vB1 SER 122 HA -0.00 0.19 0.92 -0.75 4.49 4.84 1x1vB1 SER 122 HB2 -0.03 0.04 0.09 -0.04 3.95 4.01 1x1vB1 SER 122 HB3 -0.01 0.03 -0.16 -0.04 3.93 3.75 1x1vB1 GLY 123 H -0.10 0.25 0.26 -0.55 8.43 8.29 1x1vB1 GLY 123 HA2 -0.03 0.10 0.47 -0.51 4.01 4.04 1x1vB1 GLY 123 HA3 -0.09 0.18 0.22 -0.51 4.01 3.81 1x1vB1 PHE 124 H 0.29 0.34 0.16 -0.55 8.34 8.58 1x1vB1 PHE 124 HA 0.26 0.29 1.06 -0.75 4.62 5.47 1x1vB1 PHE 124 HB2 0.25 -0.06 -0.02 -0.04 3.15 3.28 1x1vB1 PHE 124 HB3 0.25 0.07 0.03 -0.04 3.06 3.36 1x1vB1 PHE 124 HD2 0.17 0.03 -0.08 -0.04 7.28 7.37 1x1vB1 PHE 124 HE2 0.28 -0.00 -0.11 -0.04 7.38 7.50 1x1vB1 PHE 124 HZ -0.09 -0.01 -0.08 -0.04 7.32 7.10 1x1vB1 PHE 125 H 0.01 0.60 0.22 -0.55 8.34 8.61 1x1vB1 PHE 125 HA -0.20 0.03 0.18 -0.75 4.62 3.87 1x1vB1 PHE 125 HB2 -0.24 0.23 0.33 -0.04 3.15 3.43 1x1vB1 PHE 125 HB3 0.03 -0.05 0.06 -0.04 3.06 3.07 1x1vB1 PHE 125 HD2 -0.25 0.01 -0.34 -0.04 7.28 6.66 1x1vB1 PHE 125 HE2 -0.29 0.10 -0.32 -0.04 7.38 6.83 1x1vB1 PHE 125 HZ -0.30 0.07 -0.77 -0.04 7.32 6.28 1x1vB1 GLY 126 H -0.83 0.71 0.28 -0.55 8.43 8.04 1x1vB1 GLY 126 HA2 -0.54 -0.01 0.08 -0.51 4.01 3.03 1x1vB1 GLY 126 HA3 -0.76 0.22 0.59 -0.51 4.01 3.55 1x1vB1 ARG 127 H -0.15 0.49 0.15 -0.55 8.46 8.41 1x1vB1 ARG 127 HA 0.00 0.26 0.69 -0.75 4.34 4.53 1x1vB1 ARG 127 HB2 -0.02 -0.09 -0.13 -0.04 1.90 1.61 1x1vB1 ARG 127 HB3 0.02 0.23 -0.20 -0.04 1.80 1.82 1x1vB1 ARG 127 HG2 -0.07 0.00 -0.23 -0.04 1.67 1.33 1x1vB1 ARG 127 HG3 -0.13 -0.16 -0.51 -0.04 1.67 0.83 1x1vB1 ARG 127 HD2 -0.07 -0.07 -0.16 -0.04 3.22 2.88 1x1vB1 ARG 127 HD3 -0.05 0.13 -0.17 -0.04 3.22 3.10 1x1vB1 GLY 128 H 0.20 0.66 0.26 -0.55 8.43 9.00 1x1vB1 GLY 128 HA2 0.19 0.07 1.00 -0.51 4.01 4.75 1x1vB1 GLY 128 HA3 0.23 -0.02 0.33 -0.51 4.01 4.04 1x1vB1 GLY 129 H 0.08 0.52 0.07 -0.55 8.43 8.55 1x1vB1 GLY 129 HA2 0.02 0.18 0.54 -0.51 4.01 4.25 1x1vB1 GLY 129 HA3 0.02 -0.11 0.49 -0.51 4.01 3.90 1x1vB1 ASP 130 H -0.10 0.10 0.15 -0.55 8.40 8.00 1x1vB1 ASP 130 HA -0.25 0.10 0.60 -0.75 4.63 4.33 1x1vB1 ASP 130 HB2 -0.24 0.01 0.14 -0.04 2.71 2.58 1x1vB1 ASP 130 HB3 -0.64 -0.01 0.07 -0.04 2.70 2.07 1x1vB1 PHE 131 H -0.02 -0.02 -0.07 -0.55 8.34 7.67 1x1vB1 PHE 131 HA 0.06 0.31 0.87 -0.75 4.62 5.11 1x1vB1 PHE 131 HB2 0.08 -0.05 -0.14 -0.04 3.15 2.99 1x1vB1 PHE 131 HB3 0.04 0.22 0.06 -0.04 3.06 3.34 1x1vB1 PHE 131 HD2 0.10 0.00 -0.13 -0.04 7.28 7.21 1x1vB1 PHE 131 HE2 0.20 0.02 -0.10 -0.04 7.38 7.46 1x1vB1 PHE 131 HZ 0.27 0.01 -0.08 -0.04 7.32 7.48 1x1vB1 ILE 132 H 0.24 0.69 0.16 -0.55 8.25 8.79 1x1vB1 ILE 132 HA 0.20 0.10 0.87 -0.75 4.18 4.59 1x1vB1 ILE 132 HB 0.17 0.04 0.16 -0.04 1.89 2.22 1x1vB1 ILE 132 HG12 0.16 -0.02 -0.20 -0.04 1.49 1.39 1x1vB1 ILE 132 HG13 0.17 -0.00 -0.64 -0.04 1.21 0.70 1x1vB1 ILE 132 HG23 0.21 -0.01 -0.18 -0.04 0.93 0.91 1x1vB1 ILE 132 HD13 0.18 -0.01 -0.29 -0.04 0.88 0.72 1x1vB1 ASP 133 H 0.16 0.23 0.03 -0.55 8.40 8.28 1x1vB1 ASP 133 HA 0.13 -0.01 0.44 -0.75 4.63 4.43 1x1vB1 ASP 133 HB2 0.08 0.07 -0.28 -0.04 2.71 2.54 1x1vB1 ASP 133 HB3 0.05 -0.03 -0.19 -0.04 2.70 2.50 1x1vB1 ALA 134 H 0.10 0.51 0.03 -0.55 8.40 8.50 1x1vB1 ALA 134 HA -0.03 0.30 0.73 -0.75 4.34 4.58 1x1vB1 ALA 134 HB3 -0.14 0.00 -0.34 -0.04 1.41 0.90 1x1vB1 ILE 135 H -0.08 0.54 0.30 -0.55 8.25 8.46 1x1vB1 ILE 135 HA -0.11 0.20 0.86 -0.75 4.18 4.37 1x1vB1 ILE 135 HB 0.20 0.04 -0.12 -0.04 1.89 1.97 1x1vB1 ILE 135 HG12 0.31 0.01 -0.08 -0.04 1.49 1.69 1x1vB1 ILE 135 HG13 0.29 0.10 0.23 -0.04 1.21 1.79 1x1vB1 ILE 135 HG23 0.19 0.00 -0.03 -0.04 0.93 1.06 1x1vB1 ILE 135 HD13 0.38 -0.02 -0.05 -0.04 0.88 1.15 1x1vB1 GLY 136 H -0.49 0.84 0.40 -0.55 8.43 8.64 1x1vB1 GLY 136 HA2 -0.10 0.19 0.77 -0.51 4.01 4.35 1x1vB1 GLY 136 HA3 -1.27 -0.11 0.30 -0.51 4.01 2.41 1x1vB1 VAL 137 H 0.03 0.62 0.25 -0.55 8.24 8.59 1x1vB1 VAL 137 HA -0.01 0.19 0.96 -0.75 4.13 4.51 1x1vB1 VAL 137 HB 0.19 -0.07 -0.18 -0.04 2.12 2.01 1x1vB1 VAL 137 HG13 0.12 0.03 -0.18 -0.04 0.97 0.89 1x1vB1 VAL 137 HG23 -0.13 0.03 -0.00 -0.04 0.95 0.81 1x1vB1 TYR 138 H 0.21 0.33 0.05 -0.55 8.29 8.32 1x1vB1 TYR 138 HA 0.05 0.29 0.83 -0.75 4.56 4.97 1x1vB1 TYR 138 HB2 -0.03 -0.19 -0.04 -0.04 3.06 2.76 1x1vB1 TYR 138 HB3 -0.01 0.17 -0.12 -0.04 2.98 2.98 1x1vB1 TYR 138 HD2 0.03 -0.00 -0.34 -0.04 7.15 6.80 1x1vB1 TYR 138 HE2 -0.00 0.00 -0.16 -0.04 6.85 6.65 1x1vB1 LEU 139 H 0.08 0.80 0.21 -0.55 8.37 8.92 1x1vB1 LEU 139 HA 0.05 0.27 1.10 -0.75 4.35 5.01 1x1vB1 LEU 139 HB2 0.04 -0.00 0.01 -0.04 1.64 1.64 1x1vB1 LEU 139 HB3 0.04 0.01 0.01 -0.04 1.64 1.66 1x1vB1 LEU 139 HG 0.07 -0.02 -0.30 -0.04 1.64 1.35 1x1vB1 LEU 139 HD13 0.07 -0.01 -0.13 -0.04 0.93 0.81 1x1vB1 LEU 139 HD23 0.07 0.02 -0.29 -0.04 0.89 0.66 1x1vB1 GLU 140 H 0.01 0.61 0.36 -0.55 8.60 9.03 1x1vB1 GLU 140 HA 0.00 0.16 0.46 -0.75 4.29 4.17 1x1vB1 GLU 140 HB2 -0.02 -0.00 0.13 -0.04 2.09 2.16 1x1vB1 GLU 140 HB3 0.00 0.05 -0.11 -0.04 1.99 1.88 1x1vB1 GLU 140 HG2 -0.05 0.01 -0.12 -0.04 2.34 2.15 1x1vB1 GLU 140 HG3 -0.08 -0.10 -0.31 -0.04 2.34 1.80 1x1vB1 PRO 141 HA -0.02 0.09 0.15 -0.51 4.44 4.15 1x1vB1 PRO 141 HB2 -0.04 0.04 0.07 -0.04 2.28 2.31 1x1vB1 PRO 141 HB3 -0.02 0.03 0.05 -0.04 2.02 2.04 1x1vB1 PRO 141 HG2 -0.02 0.04 0.06 -0.04 2.03 2.07 1x1vB1 PRO 141 HG3 -0.01 0.05 0.04 -0.04 2.03 2.07 1x1vB1 PRO 141 HD2 -0.03 0.13 0.13 -0.04 3.68 3.87 1x1vB1 PRO 141 HD3 -0.01 0.17 0.18 -0.04 3.65 3.96