============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 2 0.840 19.057 -11.387 17.913 -99.200 -91.000 HIS 6 0.900 19.314 5.681 11.997 -99.200 -91.000 TYR 10 0.840 16.257 -3.680 19.139 -99.200 -91.000 TYR 14 0.840 13.157 -5.272 28.653 -99.200 -91.000 HIS 15 0.900 7.388 -12.609 31.051 -99.200 -91.000 TRP 18 1.040 0.630 -1.014 34.920 -99.200 -91.000 TRP6 18 1.020 1.557 -1.126 32.734 -99.200 -91.000 TYR 22 0.840 -5.437 3.785 47.447 -99.200 -91.000 HIS 59 0.900 -2.447 -9.647 37.162 -99.200 -91.000 HIS 61 0.900 2.689 -11.146 31.547 -99.200 -91.000 PHE 70 1.000 11.056 4.813 23.182 -99.200 -91.000 PHE 75 1.000 5.272 -0.193 26.302 -99.200 -91.000 PHE 91 1.000 -14.204 3.413 30.880 -99.200 -91.000 HIS 93 0.900 -15.748 3.284 37.051 -99.200 -91.000 TRP 102 1.040 -1.838 3.085 35.447 -99.200 -91.000 TRP6 102 1.020 -3.043 1.068 35.286 -99.200 -91.000 PHE 107 1.000 8.480 -9.067 38.129 -99.200 -91.000 TYR 122 0.840 23.432 -12.647 15.807 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vjvA1 LEU 6 HA -0.17 -0.04 0.21 -0.75 4.35 3.60 2vjvA1 LEU 6 HB2 0.05 -0.08 0.10 -0.04 1.64 1.66 2vjvA1 LEU 6 HB3 -0.33 0.00 -0.08 -0.04 1.64 1.20 2vjvA1 LEU 6 HG 0.05 -0.05 0.02 -0.04 1.64 1.62 2vjvA1 LEU 6 HD13 -0.08 -0.01 0.06 -0.04 0.93 0.87 2vjvA1 LEU 6 HD23 0.00 0.00 0.04 -0.04 0.89 0.89 2vjvA1 TYR 7 H 0.04 0.10 0.10 -0.55 8.29 7.99 2vjvA1 TYR 7 HA -0.24 0.21 0.93 -0.75 4.56 4.70 2vjvA1 TYR 7 HB2 -0.17 -0.04 0.08 -0.04 3.06 2.89 2vjvA1 TYR 7 HB3 -0.27 0.03 0.01 -0.04 2.98 2.71 2vjvA1 TYR 7 HD2 -0.16 -0.03 -0.25 -0.04 7.15 6.66 2vjvA1 TYR 7 HE2 -0.07 -0.05 -0.15 -0.04 6.85 6.53 2vjvA1 LYS 8 H -0.50 0.52 0.39 -0.55 8.42 8.28 2vjvA1 LYS 8 HA -0.17 0.19 0.86 -0.75 4.32 4.45 2vjvA1 LYS 8 HB2 -0.79 -0.06 0.04 -0.04 1.87 1.02 2vjvA1 LYS 8 HB3 -0.19 -0.02 0.16 -0.04 1.79 1.70 2vjvA1 LYS 8 HG2 -0.14 0.04 -0.09 -0.04 1.46 1.23 2vjvA1 LYS 8 HG3 -0.25 0.06 -0.18 -0.04 1.46 1.05 2vjvA1 LYS 8 HD2 -0.07 -0.07 -0.04 -0.04 1.69 1.46 2vjvA1 LYS 8 HD3 -0.04 0.01 -0.01 -0.04 1.68 1.59 2vjvA1 LYS 8 HE2 -0.04 -0.02 -0.04 -0.04 2.99 2.85 2vjvA1 LYS 8 HE3 -0.07 0.01 -0.05 -0.04 2.99 2.84 2vjvA1 SER 9 H -0.10 0.28 0.24 -0.55 8.46 8.34 2vjvA1 SER 9 HA 0.05 0.18 0.80 -0.75 4.49 4.77 2vjvA1 SER 9 HB2 0.02 0.13 0.05 -0.04 3.95 4.11 2vjvA1 SER 9 HB3 -0.02 -0.03 -0.05 -0.04 3.93 3.79 2vjvA1 ASN 10 H 0.14 0.26 0.23 -0.55 8.53 8.61 2vjvA1 ASN 10 HA -0.06 0.24 0.78 -0.75 4.76 4.97 2vjvA1 ASN 10 HB2 -0.03 -0.03 0.23 -0.04 2.88 3.01 2vjvA1 ASN 10 HB3 0.06 0.06 0.10 -0.04 2.79 2.97 2vjvA1 ASN 10 HD21 0.02 0.01 0.01 -0.04 7.03 7.03 2vjvA1 ASN 10 HD22 -0.00 0.01 0.01 -0.04 7.74 7.72 2vjvA1 HIS 11 H -0.12 0.13 0.14 -0.55 8.41 8.02 2vjvA1 HIS 11 HA 0.03 0.15 0.38 -0.75 4.63 4.43 2vjvA1 HIS 11 HB2 0.03 -0.05 0.13 -0.04 3.26 3.33 2vjvA1 HIS 11 HB3 0.02 0.05 0.06 -0.04 3.20 3.29 2vjvA1 HIS 11 HD2 0.03 -0.01 0.06 -0.04 6.97 7.00 2vjvA1 HIS 11 HE1 0.02 0.02 0.00 -0.04 7.75 7.74 2vjvA1 ASN 12 H 0.10 -0.11 -0.21 -0.55 8.53 7.76 2vjvA1 ASN 12 HA 0.07 0.32 0.96 -0.75 4.76 5.35 2vjvA1 ASN 12 HB2 0.06 -0.05 -0.01 -0.04 2.88 2.85 2vjvA1 ASN 12 HB3 0.05 0.04 0.06 -0.04 2.79 2.89 2vjvA1 ASN 12 HD21 0.07 0.04 -0.06 -0.04 7.03 7.05 2vjvA1 ASN 12 HD22 0.09 -0.03 -0.02 -0.04 7.74 7.73 2vjvA1 VAL 13 H 0.08 -0.02 -0.00 -0.55 8.24 7.75 2vjvA1 VAL 13 HA 0.06 0.28 1.04 -0.75 4.13 4.76 2vjvA1 VAL 13 HB 0.12 -0.14 0.01 -0.04 2.12 2.07 2vjvA1 VAL 13 HG13 0.11 0.02 -0.18 -0.04 0.97 0.89 2vjvA1 VAL 13 HG23 0.05 -0.01 -0.19 -0.04 0.95 0.76 2vjvA1 VAL 14 H 0.04 0.24 0.20 -0.55 8.24 8.17 2vjvA1 VAL 14 HA -0.01 0.28 0.95 -0.75 4.13 4.60 2vjvA1 VAL 14 HB -0.09 -0.03 0.14 -0.04 2.12 2.10 2vjvA1 VAL 14 HG13 -0.21 0.02 -0.12 -0.04 0.97 0.62 2vjvA1 VAL 14 HG23 -0.01 0.01 -0.08 -0.04 0.95 0.82 2vjvA1 TYR 15 H -0.24 0.77 0.33 -0.55 8.29 8.59 2vjvA1 TYR 15 HA 0.09 0.17 0.84 -0.75 4.56 4.90 2vjvA1 TYR 15 HB2 0.03 -0.04 -0.02 -0.04 3.06 2.99 2vjvA1 TYR 15 HB3 0.02 -0.01 -0.45 -0.04 2.98 2.50 2vjvA1 TYR 15 HD2 0.00 -0.05 -0.32 -0.04 7.15 6.74 2vjvA1 TYR 15 HE2 -0.02 0.01 -0.28 -0.04 6.85 6.52 2vjvA1 SER 16 H 0.23 0.26 -0.04 -0.55 8.46 8.36 2vjvA1 SER 16 HA -0.08 0.11 0.52 -0.75 4.49 4.29 2vjvA1 SER 16 HB2 -0.86 0.11 -0.03 -0.04 3.95 3.13 2vjvA1 SER 16 HB3 -0.32 -0.14 0.11 -0.04 3.93 3.53 2vjvA1 CYS 17 H 0.20 0.21 0.03 -0.55 8.50 8.40 2vjvA1 CYS 17 HA -0.12 0.16 0.96 -0.75 4.58 4.83 2vjvA1 CYS 17 HB2 0.12 0.27 0.27 -0.04 2.97 3.59 2vjvA1 CYS 17 HB3 0.02 -0.01 0.10 -0.04 2.97 3.05 2vjvA1 LYS 18 H -0.25 0.28 0.14 -0.55 8.42 8.03 2vjvA1 LYS 18 HA -0.05 0.38 1.08 -0.75 4.32 4.97 2vjvA1 LYS 18 HB2 -0.17 0.06 -0.06 -0.04 1.87 1.66 2vjvA1 LYS 18 HB3 -0.13 -0.02 -0.09 -0.04 1.79 1.52 2vjvA1 LYS 18 HG2 -0.08 -0.02 -0.16 -0.04 1.46 1.16 2vjvA1 LYS 18 HG3 -0.11 -0.09 -0.20 -0.04 1.46 1.01 2vjvA1 LYS 18 HD2 -0.11 0.22 -0.10 -0.04 1.69 1.66 2vjvA1 LYS 18 HD3 -0.09 -0.07 -0.12 -0.04 1.68 1.36 2vjvA1 LYS 18 HE2 -0.10 -0.05 -0.05 -0.04 2.99 2.74 2vjvA1 LYS 18 HE3 -0.15 0.18 0.01 -0.04 2.99 3.00 2vjvA1 TYR 19 H 0.09 0.54 0.38 -0.55 8.29 8.75 2vjvA1 TYR 19 HA -0.04 0.21 1.09 -0.75 4.56 5.07 2vjvA1 TYR 19 HB2 0.03 -0.04 -0.06 -0.04 3.06 2.95 2vjvA1 TYR 19 HB3 0.03 0.06 -0.12 -0.04 2.98 2.92 2vjvA1 TYR 19 HD2 -0.01 0.07 -0.16 -0.04 7.15 7.01 2vjvA1 TYR 19 HE2 -0.02 0.06 -0.08 -0.04 6.85 6.77 2vjvA1 HIS 20 H 0.19 0.76 0.40 -0.55 8.41 9.22 2vjvA1 HIS 20 HA 0.24 0.20 0.90 -0.75 4.63 5.22 2vjvA1 HIS 20 HB2 0.24 -0.02 0.22 -0.04 3.26 3.66 2vjvA1 HIS 20 HB3 0.33 -0.00 -0.03 -0.04 3.20 3.46 2vjvA1 HIS 20 HD2 0.12 0.03 -0.07 -0.04 6.97 7.00 2vjvA1 HIS 20 HE1 0.17 -0.01 -0.07 -0.04 7.75 7.79 2vjvA1 ILE 21 H 0.30 0.72 0.41 -0.55 8.25 9.13 2vjvA1 ILE 21 HA 0.26 0.32 1.04 -0.75 4.18 5.05 2vjvA1 ILE 21 HB 0.24 -0.06 0.11 -0.04 1.89 2.13 2vjvA1 ILE 21 HG12 0.16 0.02 -0.17 -0.04 1.49 1.45 2vjvA1 ILE 21 HG13 0.22 -0.00 -0.53 -0.04 1.21 0.85 2vjvA1 ILE 21 HG23 0.40 -0.00 -0.11 -0.04 0.93 1.18 2vjvA1 ILE 21 HD13 0.27 -0.01 -0.13 -0.04 0.88 0.96 2vjvA1 VAL 22 H 0.34 0.56 0.37 -0.55 8.24 8.95 2vjvA1 VAL 22 HA 0.01 0.41 1.12 -0.75 4.13 4.92 2vjvA1 VAL 22 HB 0.17 -0.09 0.10 -0.04 2.12 2.26 2vjvA1 VAL 22 HG13 -0.03 0.02 -0.08 -0.04 0.97 0.84 2vjvA1 VAL 22 HG23 0.15 -0.02 -0.20 -0.04 0.95 0.84 2vjvA1 TRP 23 H -0.30 0.51 0.39 -0.55 7.97 8.02 2vjvA1 TRP 23 HA 0.01 0.09 0.61 -0.75 4.62 4.58 2vjvA1 TRP 23 HB2 -0.13 0.14 0.26 -0.04 3.23 3.45 2vjvA1 TRP 23 HB3 -0.12 -0.02 0.02 -0.04 3.23 3.07 2vjvA1 TRP 23 HD1 -0.58 0.08 -0.36 -0.04 7.22 6.31 2vjvA1 TRP 23 HE1 -3.41 -0.00 -0.17 -0.04 10.20 6.58 2vjvA1 TRP 23 HE3 -0.14 -0.04 -0.23 -0.04 7.59 7.14 2vjvA1 TRP 23 HZ2 -0.47 0.03 -0.18 -0.04 7.44 6.77 2vjvA1 TRP 23 HZ3 -0.12 -0.02 -0.14 -0.04 7.13 6.81 2vjvA1 TRP 23 HH2 -0.25 -0.01 -0.13 -0.04 7.19 6.76 2vjvA1 CYS 24 H 0.33 0.20 0.21 -0.55 8.50 8.69 2vjvA1 CYS 24 HA 0.26 0.16 0.99 -0.75 4.58 5.23 2vjvA1 CYS 24 HB2 0.19 -0.09 0.04 -0.04 2.97 3.07 2vjvA1 CYS 24 HB3 0.18 0.23 0.19 -0.04 2.97 3.53 2vjvA1 PRO 25 HA 0.42 0.16 0.57 -0.51 4.44 5.09 2vjvA1 PRO 25 HB2 0.10 0.00 0.04 -0.04 2.28 2.38 2vjvA1 PRO 25 HB3 -0.01 0.07 0.17 -0.04 2.02 2.20 2vjvA1 PRO 25 HG2 0.13 0.12 0.14 -0.04 2.03 2.39 2vjvA1 PRO 25 HG3 0.33 -0.02 -0.00 -0.04 2.03 2.30 2vjvA1 PRO 25 HD2 0.20 0.21 0.14 -0.04 3.68 4.19 2vjvA1 PRO 25 HD3 0.32 0.05 -0.04 -0.04 3.65 3.94 2vjvA1 LYS 26 H -0.01 0.71 0.21 -0.55 8.42 8.77 2vjvA1 LYS 26 HA -0.10 -0.07 0.31 -0.75 4.32 3.71 2vjvA1 LYS 26 HB2 -0.17 0.11 -0.27 -0.04 1.87 1.50 2vjvA1 LYS 26 HB3 -0.26 0.07 0.07 -0.04 1.79 1.62 2vjvA1 LYS 26 HG2 -0.53 -0.01 0.01 -0.04 1.46 0.89 2vjvA1 LYS 26 HG3 -1.49 -0.03 -0.10 -0.04 1.46 -0.19 2vjvA1 LYS 26 HD2 -0.24 -0.13 0.01 -0.04 1.69 1.29 2vjvA1 LYS 26 HD3 -0.18 0.19 -0.03 -0.04 1.68 1.62 2vjvA1 LYS 26 HE2 -0.23 0.03 0.01 -0.04 2.99 2.75 2vjvA1 LYS 26 HE3 -0.42 -0.02 0.02 -0.04 2.99 2.53 2vjvA1 TYR 27 H -0.11 0.11 0.16 -0.55 8.29 7.89 2vjvA1 TYR 27 HA 0.04 -0.00 0.32 -0.75 4.56 4.16 2vjvA1 TYR 27 HB2 0.03 0.17 0.08 -0.04 3.06 3.29 2vjvA1 TYR 27 HB3 0.03 -0.01 0.16 -0.04 2.98 3.12 2vjvA1 TYR 27 HD2 0.02 0.03 -0.01 -0.04 7.15 7.15 2vjvA1 TYR 27 HE2 0.01 0.03 0.03 -0.04 6.85 6.89 2vjvA1 ARG 28 H 0.11 0.38 -0.52 -0.55 8.46 7.88 2vjvA1 ARG 28 HA 0.12 0.12 0.23 -0.75 4.34 4.06 2vjvA1 ARG 28 HB2 0.10 -0.09 -0.13 -0.04 1.90 1.73 2vjvA1 ARG 28 HB3 0.09 0.10 0.15 -0.04 1.80 2.09 2vjvA1 ARG 28 HG2 0.08 -0.04 0.12 -0.04 1.67 1.79 2vjvA1 ARG 28 HG3 0.09 0.06 0.08 -0.04 1.67 1.86 2vjvA1 ARG 28 HD2 0.05 -0.03 -0.02 -0.04 3.22 3.19 2vjvA1 ARG 28 HD3 0.05 -0.01 0.01 -0.04 3.22 3.23 2vjvA1 ARG 29 H 0.11 0.37 -0.38 -0.55 8.46 8.00 2vjvA1 ARG 29 HA 0.08 0.03 0.37 -0.75 4.34 4.06 2vjvA1 ARG 29 HB2 0.05 -0.03 0.02 -0.04 1.90 1.91 2vjvA1 ARG 29 HB3 0.06 -0.06 -0.08 -0.04 1.80 1.68 2vjvA1 ARG 29 HG2 0.20 0.24 0.05 -0.04 1.67 2.11 2vjvA1 ARG 29 HG3 0.13 0.01 -0.02 -0.04 1.67 1.75 2vjvA1 ARG 29 HD2 0.08 -0.06 -0.01 -0.04 3.22 3.18 2vjvA1 ARG 29 HD3 0.12 0.05 -0.08 -0.04 3.22 3.26 2vjvA1 LYS 30 H 0.04 0.13 0.09 -0.55 8.42 8.13 2vjvA1 LYS 30 HA 0.04 0.22 0.27 -0.75 4.32 4.09 2vjvA1 LYS 30 HB2 0.02 -0.01 0.20 -0.04 1.87 2.04 2vjvA1 LYS 30 HB3 0.02 -0.09 0.08 -0.04 1.79 1.76 2vjvA1 LYS 30 HG2 0.04 0.01 -0.07 -0.04 1.46 1.39 2vjvA1 LYS 30 HG3 0.04 0.07 0.09 -0.04 1.46 1.61 2vjvA1 LYS 30 HD2 0.02 -0.00 0.04 -0.04 1.69 1.71 2vjvA1 LYS 30 HD3 0.02 -0.06 0.02 -0.04 1.68 1.62 2vjvA1 LYS 30 HE2 0.03 0.06 0.02 -0.04 2.99 3.05 2vjvA1 LYS 30 HE3 0.02 -0.02 0.01 -0.04 2.99 2.95 2vjvA1 VAL 31 H 0.03 0.52 -0.01 -0.55 8.24 8.22 2vjvA1 VAL 31 HA 0.01 0.16 0.83 -0.75 4.13 4.38 2vjvA1 VAL 31 HB -0.04 -0.07 0.07 -0.04 2.12 2.05 2vjvA1 VAL 31 HG13 0.04 -0.01 -0.18 -0.04 0.97 0.77 2vjvA1 VAL 31 HG23 -0.05 0.07 -0.07 -0.04 0.95 0.86 2vjvA1 LEU 32 H 0.01 0.66 0.06 -0.55 8.37 8.56 2vjvA1 LEU 32 HA -0.03 0.07 0.61 -0.75 4.35 4.25 2vjvA1 LEU 32 HB2 -0.01 0.20 0.10 -0.04 1.64 1.89 2vjvA1 LEU 32 HB3 0.01 -0.07 0.03 -0.04 1.64 1.56 2vjvA1 LEU 32 HG 0.10 0.08 0.01 -0.04 1.64 1.80 2vjvA1 LEU 32 HD13 0.18 -0.02 -0.16 -0.04 0.93 0.89 2vjvA1 LEU 32 HD23 0.10 -0.00 -0.22 -0.04 0.89 0.72 2vjvA1 VAL 33 H -0.05 0.49 -0.17 -0.55 8.24 7.96 2vjvA1 VAL 33 HA -0.03 0.18 0.69 -0.75 4.13 4.21 2vjvA1 VAL 33 HB -0.02 -0.06 0.08 -0.04 2.12 2.07 2vjvA1 VAL 33 HG13 -0.02 0.01 -0.29 -0.04 0.97 0.63 2vjvA1 VAL 33 HG23 -0.02 0.01 -0.14 -0.04 0.95 0.76 2vjvA1 GLY 34 H -0.02 0.18 0.11 -0.55 8.43 8.15 2vjvA1 GLY 34 HA2 -0.01 0.10 0.35 -0.51 4.01 3.95 2vjvA1 GLY 34 HA3 -0.02 0.02 0.34 -0.51 4.01 3.84 2vjvA1 ALA 35 H -0.01 0.17 0.21 -0.55 8.40 8.22 2vjvA1 ALA 35 HA 0.04 0.07 0.43 -0.75 4.34 4.12 2vjvA1 ALA 35 HB3 0.18 0.03 0.12 -0.04 1.41 1.70 2vjvA1 VAL 36 H -0.26 0.24 -0.01 -0.55 8.24 7.65 2vjvA1 VAL 36 HA -0.64 0.05 0.42 -0.75 4.13 3.21 2vjvA1 VAL 36 HB -0.22 0.14 0.27 -0.04 2.12 2.27 2vjvA1 VAL 36 HG13 -0.19 0.00 -0.09 -0.04 0.97 0.66 2vjvA1 VAL 36 HG23 -0.78 -0.01 0.07 -0.04 0.95 0.19 2vjvA1 GLU 37 H -0.09 0.41 -0.44 -0.55 8.60 7.93 2vjvA1 GLU 37 HA -0.01 0.03 0.17 -0.75 4.29 3.73 2vjvA1 GLU 37 HB2 -0.04 0.00 -0.56 -0.04 2.09 1.46 2vjvA1 GLU 37 HB3 -0.03 0.15 -0.21 -0.04 1.99 1.86 2vjvA1 GLU 37 HG2 -0.02 -0.01 -0.29 -0.04 2.34 1.98 2vjvA1 GLU 37 HG3 -0.03 -0.00 -0.12 -0.04 2.34 2.14 2vjvA1 MET 38 H -0.01 0.38 -0.31 -0.55 8.47 7.98 2vjvA1 MET 38 HA 0.02 0.02 0.27 -0.75 4.52 4.08 2vjvA1 MET 38 HB2 0.02 0.07 0.08 -0.04 2.15 2.27 2vjvA1 MET 38 HB3 0.05 0.06 0.06 -0.04 2.03 2.16 2vjvA1 MET 38 HG2 0.04 -0.01 -0.04 -0.04 2.63 2.58 2vjvA1 MET 38 HG3 0.02 -0.01 0.01 -0.04 2.56 2.53 2vjvA1 MET 38 HE3 0.03 0.00 -0.03 -0.04 2.10 2.06 2vjvA1 ARG 39 H 0.05 0.59 -0.08 -0.55 8.46 8.47 2vjvA1 ARG 39 HA 0.10 0.02 0.46 -0.75 4.34 4.16 2vjvA1 ARG 39 HB2 0.24 0.03 0.12 -0.04 1.90 2.25 2vjvA1 ARG 39 HB3 0.16 0.08 0.13 -0.04 1.80 2.13 2vjvA1 ARG 39 HG2 0.31 0.01 -0.04 -0.04 1.67 1.92 2vjvA1 ARG 39 HG3 0.17 -0.03 -0.14 -0.04 1.67 1.63 2vjvA1 ARG 39 HD2 0.10 -0.06 0.07 -0.04 3.22 3.29 2vjvA1 ARG 39 HD3 0.12 0.01 0.01 -0.04 3.22 3.32 2vjvA1 LEU 40 H 0.05 0.63 -0.16 -0.55 8.37 8.35 2vjvA1 LEU 40 HA 0.16 -0.00 0.37 -0.75 4.35 4.12 2vjvA1 LEU 40 HB2 0.13 0.03 0.06 -0.04 1.64 1.82 2vjvA1 LEU 40 HB3 0.08 0.17 0.13 -0.04 1.64 1.97 2vjvA1 LEU 40 HG 0.13 -0.02 -0.31 -0.04 1.64 1.39 2vjvA1 LEU 40 HD13 0.46 -0.02 -0.04 -0.04 0.93 1.29 2vjvA1 LEU 40 HD23 0.21 -0.01 -0.10 -0.04 0.89 0.95 2vjvA1 LYS 41 H 0.05 0.53 -0.16 -0.55 8.42 8.29 2vjvA1 LYS 41 HA 0.05 -0.01 0.33 -0.75 4.32 3.94 2vjvA1 LYS 41 HB2 0.03 0.16 0.10 -0.04 1.87 2.12 2vjvA1 LYS 41 HB3 0.03 -0.04 -0.04 -0.04 1.79 1.70 2vjvA1 LYS 41 HG2 -0.00 -0.05 -0.05 -0.04 1.46 1.31 2vjvA1 LYS 41 HG3 0.01 0.14 0.02 -0.04 1.46 1.59 2vjvA1 LYS 41 HD2 0.01 0.01 -0.05 -0.04 1.69 1.61 2vjvA1 LYS 41 HD3 0.00 -0.00 -0.03 -0.04 1.68 1.61 2vjvA1 LYS 41 HE2 -0.02 -0.02 -0.12 -0.04 2.99 2.80 2vjvA1 LYS 41 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.88 2vjvA1 GLU 42 H 0.06 0.39 -0.28 -0.55 8.60 8.23 2vjvA1 GLU 42 HA 0.05 0.00 0.45 -0.75 4.29 4.04 2vjvA1 GLU 42 HB2 0.05 0.06 0.14 -0.04 2.09 2.29 2vjvA1 GLU 42 HB3 0.07 0.18 0.20 -0.04 1.99 2.40 2vjvA1 GLU 42 HG2 0.05 -0.02 -0.13 -0.04 2.34 2.20 2vjvA1 GLU 42 HG3 0.04 -0.03 0.03 -0.04 2.34 2.34 2vjvA1 ILE 43 H 0.09 0.62 -0.08 -0.55 8.25 8.33 2vjvA1 ILE 43 HA 0.08 0.02 0.43 -0.75 4.18 3.95 2vjvA1 ILE 43 HB 0.13 0.12 0.17 -0.04 1.89 2.27 2vjvA1 ILE 43 HG12 0.08 -0.04 -0.01 -0.04 1.49 1.48 2vjvA1 ILE 43 HG13 0.10 0.13 0.05 -0.04 1.21 1.45 2vjvA1 ILE 43 HG23 0.10 -0.02 -0.15 -0.04 0.93 0.82 2vjvA1 ILE 43 HD13 0.12 -0.02 -0.06 -0.04 0.88 0.88 2vjvA1 ILE 44 H 0.12 0.61 -0.11 -0.55 8.25 8.32 2vjvA1 ILE 44 HA 0.14 -0.01 0.34 -0.75 4.18 3.90 2vjvA1 ILE 44 HB 0.11 0.12 0.12 -0.04 1.89 2.19 2vjvA1 ILE 44 HG12 0.15 0.40 0.03 -0.04 1.49 2.03 2vjvA1 ILE 44 HG13 0.12 -0.06 -0.08 -0.04 1.21 1.14 2vjvA1 ILE 44 HG23 0.24 -0.03 -0.12 -0.04 0.93 0.98 2vjvA1 ILE 44 HD13 0.25 -0.03 -0.06 -0.04 0.88 0.99 2vjvA1 GLN 45 H 0.08 0.61 -0.16 -0.55 8.47 8.45 2vjvA1 GLN 45 HA 0.07 -0.01 0.39 -0.75 4.36 4.06 2vjvA1 GLN 45 HB2 0.05 0.13 0.19 -0.04 2.15 2.48 2vjvA1 GLN 45 HB3 0.04 -0.05 0.05 -0.04 2.02 2.02 2vjvA1 GLN 45 HG2 0.05 0.15 0.08 -0.04 2.40 2.63 2vjvA1 GLN 45 HG3 0.03 -0.04 -0.00 -0.04 2.39 2.34 2vjvA1 GLN 45 HE21 0.01 0.02 -0.05 -0.04 6.97 6.91 2vjvA1 GLN 45 HE22 0.02 -0.00 -0.04 -0.04 7.69 7.62 2vjvA1 GLU 46 H 0.07 0.47 -0.25 -0.55 8.60 8.35 2vjvA1 GLU 46 HA 0.05 0.01 0.38 -0.75 4.29 3.98 2vjvA1 GLU 46 HB2 0.05 0.04 0.11 -0.04 2.09 2.25 2vjvA1 GLU 46 HB3 0.06 0.10 0.14 -0.04 1.99 2.25 2vjvA1 GLU 46 HG2 0.04 -0.01 -0.02 -0.04 2.34 2.31 2vjvA1 GLU 46 HG3 0.04 -0.01 -0.18 -0.04 2.34 2.15 2vjvA1 VAL 47 H 0.10 0.59 -0.08 -0.55 8.24 8.30 2vjvA1 VAL 47 HA 0.08 0.01 0.44 -0.75 4.13 3.91 2vjvA1 VAL 47 HB 0.14 0.10 0.14 -0.04 2.12 2.47 2vjvA1 VAL 47 HG13 0.08 -0.03 -0.21 -0.04 0.97 0.77 2vjvA1 VAL 47 HG23 0.05 0.05 -0.03 -0.04 0.95 0.98 2vjvA1 ALA 48 H 0.19 0.68 -0.14 -0.55 8.40 8.59 2vjvA1 ALA 48 HA 0.17 -0.06 0.30 -0.75 4.34 3.99 2vjvA1 ALA 48 HB3 0.07 0.06 0.05 -0.04 1.41 1.55 2vjvA1 LYS 49 H 0.05 0.54 -0.15 -0.55 8.42 8.31 2vjvA1 LYS 49 HA -0.01 0.01 0.41 -0.75 4.32 3.98 2vjvA1 LYS 49 HB2 0.01 0.01 0.14 -0.04 1.87 1.99 2vjvA1 LYS 49 HB3 0.02 0.10 0.21 -0.04 1.79 2.09 2vjvA1 LYS 49 HG2 0.00 0.01 -0.21 -0.04 1.46 1.23 2vjvA1 LYS 49 HG3 -0.00 -0.04 0.04 -0.04 1.46 1.42 2vjvA1 LYS 49 HD2 0.01 -0.02 0.00 -0.04 1.69 1.65 2vjvA1 LYS 49 HD3 0.02 0.01 0.00 -0.04 1.68 1.66 2vjvA1 LYS 49 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.93 2vjvA1 LYS 49 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 2vjvA1 GLU 50 H 0.03 0.55 -0.14 -0.55 8.60 8.49 2vjvA1 GLU 50 HA -0.00 0.01 0.39 -0.75 4.29 3.93 2vjvA1 GLU 50 HB2 0.04 0.10 0.17 -0.04 2.09 2.36 2vjvA1 GLU 50 HB3 0.02 -0.08 0.07 -0.04 1.99 1.97 2vjvA1 GLU 50 HG2 0.02 -0.07 0.04 -0.04 2.34 2.30 2vjvA1 GLU 50 HG3 0.03 0.15 0.11 -0.04 2.34 2.59 2vjvA1 LEU 51 H 0.01 0.42 -0.33 -0.55 8.37 7.93 2vjvA1 LEU 51 HA -0.18 0.13 0.68 -0.75 4.35 4.22 2vjvA1 LEU 51 HB2 0.11 0.16 0.05 -0.04 1.64 1.92 2vjvA1 LEU 51 HB3 -0.16 -0.11 0.07 -0.04 1.64 1.40 2vjvA1 LEU 51 HG 0.17 -0.03 -0.04 -0.04 1.64 1.70 2vjvA1 LEU 51 HD13 0.09 0.04 -0.18 -0.04 0.93 0.84 2vjvA1 LEU 51 HD23 0.35 -0.03 -0.10 -0.04 0.89 1.07 2vjvA1 ARG 52 H -0.09 0.40 -0.35 -0.55 8.46 7.87 2vjvA1 ARG 52 HA -0.09 0.05 0.29 -0.75 4.34 3.83 2vjvA1 ARG 52 HB2 -0.21 0.05 0.12 -0.04 1.90 1.81 2vjvA1 ARG 52 HB3 -0.09 -0.07 0.17 -0.04 1.80 1.76 2vjvA1 ARG 52 HG2 -0.08 0.05 -0.01 -0.04 1.67 1.59 2vjvA1 ARG 52 HG3 -0.15 0.04 -0.35 -0.04 1.67 1.18 2vjvA1 ARG 52 HD2 -0.12 -0.06 -0.03 -0.04 3.22 2.97 2vjvA1 ARG 52 HD3 -0.07 -0.04 0.01 -0.04 3.22 3.08 2vjvA1 VAL 53 H -0.12 0.63 -0.07 -0.55 8.24 8.13 2vjvA1 VAL 53 HA -0.16 0.18 0.88 -0.75 4.13 4.27 2vjvA1 VAL 53 HB -0.27 -0.04 0.04 -0.04 2.12 1.81 2vjvA1 VAL 53 HG13 -0.78 -0.02 -0.28 -0.04 0.97 -0.15 2vjvA1 VAL 53 HG23 -0.25 0.02 -0.16 -0.04 0.95 0.51 2vjvA1 GLU 54 H -0.10 0.49 0.26 -0.55 8.60 8.70 2vjvA1 GLU 54 HA -0.07 0.17 0.83 -0.75 4.29 4.47 2vjvA1 GLU 54 HB2 -0.05 0.05 0.02 -0.04 2.09 2.07 2vjvA1 GLU 54 HB3 -0.06 -0.09 0.20 -0.04 1.99 2.01 2vjvA1 GLU 54 HG2 -0.05 -0.00 -0.43 -0.04 2.34 1.82 2vjvA1 GLU 54 HG3 -0.04 0.04 -0.04 -0.04 2.34 2.26 2vjvA1 ILE 55 H -0.05 0.23 0.11 -0.55 8.25 7.99 2vjvA1 ILE 55 HA -0.07 0.09 0.81 -0.75 4.18 4.25 2vjvA1 ILE 55 HB -0.01 0.01 0.12 -0.04 1.89 1.96 2vjvA1 ILE 55 HG12 -0.02 0.05 -0.05 -0.04 1.49 1.43 2vjvA1 ILE 55 HG13 0.05 -0.00 -0.10 -0.04 1.21 1.12 2vjvA1 ILE 55 HG23 -0.01 -0.00 -0.22 -0.04 0.93 0.65 2vjvA1 ILE 55 HD13 -0.03 -0.00 -0.18 -0.04 0.88 0.63 2vjvA1 ILE 56 H -0.05 0.61 0.42 -0.55 8.25 8.69 2vjvA1 ILE 56 HA -0.03 0.14 0.77 -0.75 4.18 4.30 2vjvA1 ILE 56 HB -0.04 0.01 0.03 -0.04 1.89 1.86 2vjvA1 ILE 56 HG12 -0.04 0.03 -0.10 -0.04 1.49 1.33 2vjvA1 ILE 56 HG13 -0.05 0.01 -0.18 -0.04 1.21 0.95 2vjvA1 ILE 56 HG23 -0.02 -0.01 -0.09 -0.04 0.93 0.76 2vjvA1 ILE 56 HD13 -0.06 -0.01 -0.14 -0.04 0.88 0.63 2vjvA1 GLU 57 H -0.05 0.39 0.33 -0.55 8.60 8.72 2vjvA1 GLU 57 HA -0.02 0.17 0.67 -0.75 4.29 4.35 2vjvA1 GLU 57 HB2 0.01 0.09 -0.18 -0.04 2.09 1.97 2vjvA1 GLU 57 HB3 -0.03 -0.09 0.01 -0.04 1.99 1.84 2vjvA1 GLU 57 HG2 -0.02 -0.01 -0.24 -0.04 2.34 2.03 2vjvA1 GLU 57 HG3 0.02 0.04 -0.00 -0.04 2.34 2.35 2vjvA1 MET 58 H -0.04 0.29 0.06 -0.55 8.47 8.24 2vjvA1 MET 58 HA -0.14 0.32 0.84 -0.75 4.52 4.79 2vjvA1 MET 58 HB2 -0.04 0.02 -0.02 -0.04 2.15 2.07 2vjvA1 MET 58 HB3 -0.03 -0.02 0.08 -0.04 2.03 2.02 2vjvA1 MET 58 HG2 -0.04 -0.05 -0.16 -0.04 2.63 2.34 2vjvA1 MET 58 HG3 -0.10 0.09 -0.01 -0.04 2.56 2.50 2vjvA1 MET 58 HE3 0.02 0.04 0.00 -0.04 2.10 2.12 2vjvA1 GLN 59 H -0.08 0.69 0.34 -0.55 8.47 8.87 2vjvA1 GLN 59 HA -0.03 0.17 0.93 -0.75 4.36 4.68 2vjvA1 GLN 59 HB2 0.11 -0.05 0.03 -0.04 2.15 2.20 2vjvA1 GLN 59 HB3 0.02 0.05 0.05 -0.04 2.02 2.11 2vjvA1 GLN 59 HG2 0.04 0.05 -0.06 -0.04 2.40 2.40 2vjvA1 GLN 59 HG3 0.06 -0.09 -0.24 -0.04 2.39 2.08 2vjvA1 GLN 59 HE21 0.06 -0.00 -0.05 -0.04 6.97 6.94 2vjvA1 GLN 59 HE22 0.05 0.02 -0.03 -0.04 7.69 7.69 2vjvA1 THR 60 H -0.07 0.24 0.22 -0.55 8.28 8.12 2vjvA1 THR 60 HA -0.24 0.26 1.14 -0.75 4.39 4.81 2vjvA1 THR 60 HB -0.10 0.14 0.09 -0.04 4.32 4.40 2vjvA1 THR 60 HG23 -0.09 -0.01 -0.10 -0.04 1.22 0.98 2vjvA1 ASP 61 H -0.42 0.73 0.42 -0.55 8.40 8.59 2vjvA1 ASP 61 HA -0.11 0.13 0.59 -0.75 4.63 4.48 2vjvA1 ASP 61 HB2 -0.21 0.07 -0.03 -0.04 2.71 2.50 2vjvA1 ASP 61 HB3 -0.46 -0.04 0.01 -0.04 2.70 2.17 2vjvA1 LYS 62 H -0.04 0.14 0.12 -0.55 8.42 8.08 2vjvA1 LYS 62 HA -0.02 0.17 0.15 -0.75 4.32 3.86 2vjvA1 LYS 62 HB2 0.01 0.00 0.08 -0.04 1.87 1.92 2vjvA1 LYS 62 HB3 0.01 0.02 0.00 -0.04 1.79 1.78 2vjvA1 LYS 62 HG2 -0.00 0.04 0.03 -0.04 1.46 1.49 2vjvA1 LYS 62 HG3 -0.01 0.01 0.00 -0.04 1.46 1.42 2vjvA1 LYS 62 HD2 -0.02 -0.14 0.18 -0.04 1.69 1.67 2vjvA1 LYS 62 HD3 0.00 0.04 0.06 -0.04 1.68 1.74 2vjvA1 LYS 62 HE2 -0.01 0.02 0.05 -0.04 2.99 3.02 2vjvA1 LYS 62 HE3 -0.01 0.02 0.04 -0.04 2.99 2.99 2vjvA1 ASP 63 H 0.02 -0.00 -0.39 -0.55 8.40 7.48 2vjvA1 ASP 63 HA 0.08 0.29 1.14 -0.75 4.63 5.39 2vjvA1 ASP 63 HB2 0.10 0.03 0.09 -0.04 2.71 2.89 2vjvA1 ASP 63 HB3 0.07 0.04 -0.28 -0.04 2.70 2.49 2vjvA1 HIS 64 H -0.13 0.46 0.07 -0.55 8.41 8.27 2vjvA1 HIS 64 HA -0.01 0.19 0.61 -0.75 4.63 4.67 2vjvA1 HIS 64 HB2 -0.06 0.04 0.04 -0.04 3.26 3.24 2vjvA1 HIS 64 HB3 -0.01 0.11 -0.27 -0.04 3.20 2.99 2vjvA1 HIS 64 HD2 -0.06 0.04 -0.54 -0.04 6.97 6.37 2vjvA1 HIS 64 HE1 -0.04 -0.00 -0.12 -0.04 7.75 7.55 2vjvA1 ILE 65 H -0.25 0.57 0.39 -0.55 8.25 8.41 2vjvA1 ILE 65 HA -0.25 0.24 1.10 -0.75 4.18 4.53 2vjvA1 ILE 65 HB -0.31 -0.01 -0.05 -0.04 1.89 1.48 2vjvA1 ILE 65 HG12 -0.52 -0.02 -0.25 -0.04 1.49 0.65 2vjvA1 ILE 65 HG13 -0.25 0.12 0.00 -0.04 1.21 1.04 2vjvA1 ILE 65 HG23 -1.44 0.00 0.01 -0.04 0.93 -0.54 2vjvA1 ILE 65 HD13 -0.25 -0.02 -0.13 -0.04 0.88 0.44 2vjvA1 HIS 66 H -0.06 0.80 0.40 -0.55 8.41 9.01 2vjvA1 HIS 66 HA -0.07 0.33 1.12 -0.75 4.63 5.25 2vjvA1 HIS 66 HB2 0.04 -0.01 -0.01 -0.04 3.26 3.24 2vjvA1 HIS 66 HB3 0.02 -0.04 0.10 -0.04 3.20 3.25 2vjvA1 HIS 66 HD2 0.11 0.06 -0.02 -0.04 6.97 7.07 2vjvA1 HIS 66 HE1 0.10 -0.02 -0.15 -0.04 7.75 7.64 2vjvA1 ILE 67 H -0.09 0.72 0.41 -0.55 8.25 8.74 2vjvA1 ILE 67 HA -0.25 0.29 1.03 -0.75 4.18 4.50 2vjvA1 ILE 67 HB 0.05 -0.03 0.09 -0.04 1.89 1.96 2vjvA1 ILE 67 HG12 -0.04 0.04 0.01 -0.04 1.49 1.46 2vjvA1 ILE 67 HG13 -0.23 -0.07 -0.46 -0.04 1.21 0.41 2vjvA1 ILE 67 HG23 0.09 -0.00 -0.18 -0.04 0.93 0.79 2vjvA1 ILE 67 HD13 0.05 -0.01 -0.13 -0.04 0.88 0.76 2vjvA1 LEU 68 H -0.13 0.66 0.37 -0.55 8.37 8.72 2vjvA1 LEU 68 HA 0.02 0.38 0.97 -0.75 4.35 4.98 2vjvA1 LEU 68 HB2 0.09 0.00 0.04 -0.04 1.64 1.73 2vjvA1 LEU 68 HB3 -0.03 -0.13 0.22 -0.04 1.64 1.66 2vjvA1 LEU 68 HG -0.06 -0.03 -0.18 -0.04 1.64 1.34 2vjvA1 LEU 68 HD13 -0.28 0.05 -0.14 -0.04 0.93 0.51 2vjvA1 LEU 68 HD23 0.02 0.00 -0.09 -0.04 0.89 0.78 2vjvA1 ALA 69 H 0.04 0.51 0.30 -0.55 8.40 8.70 2vjvA1 ALA 69 HA -0.07 0.23 1.10 -0.75 4.34 4.85 2vjvA1 ALA 69 HB3 -0.15 -0.00 -0.11 -0.04 1.41 1.12 2vjvA1 ASP 70 H -0.07 0.60 0.34 -0.55 8.40 8.72 2vjvA1 ASP 70 HA 0.03 0.26 0.87 -0.75 4.63 5.03 2vjvA1 ASP 70 HB2 -0.04 0.01 0.04 -0.04 2.71 2.68 2vjvA1 ASP 70 HB3 -0.02 -0.05 0.21 -0.04 2.70 2.79 2vjvA1 ILE 71 H 0.15 0.73 0.32 -0.55 8.25 8.89 2vjvA1 ILE 71 HA -0.04 0.22 0.98 -0.75 4.18 4.59 2vjvA1 ILE 71 HB 0.11 -0.04 -0.07 -0.04 1.89 1.85 2vjvA1 ILE 71 HG12 -0.26 0.08 -0.25 -0.04 1.49 1.01 2vjvA1 ILE 71 HG13 -0.05 -0.10 -0.76 -0.04 1.21 0.25 2vjvA1 ILE 71 HG23 0.05 0.03 -0.32 -0.04 0.93 0.65 2vjvA1 ILE 71 HD13 -0.11 -0.01 -0.13 -0.04 0.88 0.59 2vjvA1 ASP 72 H -0.10 0.29 0.12 -0.55 8.40 8.17 2vjvA1 ASP 72 HA -1.30 0.10 0.38 -0.75 4.63 3.06 2vjvA1 ASP 72 HB2 -0.16 0.17 0.12 -0.04 2.71 2.80 2vjvA1 ASP 72 HB3 -0.09 0.01 0.16 -0.04 2.70 2.74 2vjvA1 PRO 73 HA -0.02 0.02 0.38 -0.51 4.44 4.31 2vjvA1 PRO 73 HB2 -0.02 0.07 -0.01 -0.04 2.28 2.28 2vjvA1 PRO 73 HB3 -0.00 0.05 0.12 -0.04 2.02 2.14 2vjvA1 PRO 73 HG2 -0.14 -0.03 0.03 -0.04 2.03 1.85 2vjvA1 PRO 73 HG3 -0.05 0.09 0.01 -0.04 2.03 2.04 2vjvA1 PRO 73 HD2 -1.29 0.06 0.17 -0.04 3.68 2.59 2vjvA1 PRO 73 HD3 -0.43 0.22 0.21 -0.04 3.65 3.60 2vjvA1 SER 74 H -0.12 0.07 -0.24 -0.55 8.46 7.63 2vjvA1 SER 74 HA -0.02 0.13 0.46 -0.75 4.49 4.31 2vjvA1 SER 74 HB2 0.01 0.00 -0.03 -0.04 3.95 3.89 2vjvA1 SER 74 HB3 0.02 0.05 0.05 -0.04 3.93 4.01 2vjvA1 PHE 75 H 0.07 0.11 -0.38 -0.55 8.34 7.59 2vjvA1 PHE 75 HA -0.03 0.09 0.52 -0.75 4.62 4.45 2vjvA1 PHE 75 HB2 -0.06 -0.07 0.07 -0.04 3.15 3.05 2vjvA1 PHE 75 HB3 -0.07 0.07 0.08 -0.04 3.06 3.11 2vjvA1 PHE 75 HD2 -0.01 -0.03 -0.09 -0.04 7.28 7.12 2vjvA1 PHE 75 HE2 0.05 -0.05 -0.11 -0.04 7.38 7.24 2vjvA1 PHE 75 HZ 0.03 -0.00 -0.08 -0.04 7.32 7.22 2vjvA1 GLY 76 H 0.06 0.39 -0.11 -0.55 8.43 8.23 2vjvA1 GLY 76 HA2 -0.06 0.03 0.31 -0.51 4.01 3.78 2vjvA1 GLY 76 HA3 -0.15 0.19 0.68 -0.51 4.01 4.22 2vjvA1 VAL 77 H -0.14 0.21 0.08 -0.55 8.24 7.84 2vjvA1 VAL 77 HA -0.07 0.11 0.31 -0.75 4.13 3.73 2vjvA1 VAL 77 HB -0.92 0.07 0.02 -0.04 2.12 1.24 2vjvA1 VAL 77 HG13 -0.31 0.02 -0.01 -0.04 0.97 0.63 2vjvA1 VAL 77 HG23 -0.37 0.01 -0.11 -0.04 0.95 0.44 2vjvA1 MET 78 H -0.12 0.11 -0.21 -0.55 8.47 7.71 2vjvA1 MET 78 HA -0.10 0.07 0.28 -0.75 4.52 4.01 2vjvA1 MET 78 HB2 -0.11 0.04 0.01 -0.04 2.15 2.05 2vjvA1 MET 78 HB3 -0.10 0.05 -0.02 -0.04 2.03 1.92 2vjvA1 MET 78 HG2 -0.09 -0.04 0.00 -0.04 2.63 2.46 2vjvA1 MET 78 HG3 -0.08 0.07 -0.01 -0.04 2.56 2.50 2vjvA1 MET 78 HE3 -0.10 0.01 -0.03 -0.04 2.10 1.93 2vjvA1 LYS 79 H -0.15 0.23 -0.44 -0.55 8.42 7.51 2vjvA1 LYS 79 HA -0.16 0.04 0.42 -0.75 4.32 3.87 2vjvA1 LYS 79 HB2 -0.43 0.06 0.09 -0.04 1.87 1.55 2vjvA1 LYS 79 HB3 -0.72 0.11 -0.04 -0.04 1.79 1.09 2vjvA1 LYS 79 HG2 -0.29 -0.03 -0.07 -0.04 1.46 1.03 2vjvA1 LYS 79 HG3 -0.25 -0.06 0.03 -0.04 1.46 1.15 2vjvA1 LYS 79 HD2 -0.52 0.06 0.06 -0.04 1.69 1.24 2vjvA1 LYS 79 HD3 -1.58 0.04 0.02 -0.04 1.68 0.11 2vjvA1 LYS 79 HE2 -0.11 -0.02 -0.01 -0.04 2.99 2.80 2vjvA1 LYS 79 HE3 -0.17 -0.04 0.00 -0.04 2.99 2.74 2vjvA1 PHE 80 H 0.20 0.34 -0.23 -0.55 8.34 8.10 2vjvA1 PHE 80 HA 0.16 0.08 0.33 -0.75 4.62 4.43 2vjvA1 PHE 80 HB2 0.17 0.05 -0.00 -0.04 3.15 3.32 2vjvA1 PHE 80 HB3 0.03 0.09 0.10 -0.04 3.06 3.24 2vjvA1 PHE 80 HD2 0.05 0.03 -0.13 -0.04 7.28 7.19 2vjvA1 PHE 80 HE2 0.09 0.00 -0.15 -0.04 7.38 7.29 2vjvA1 PHE 80 HZ 0.09 0.01 -0.12 -0.04 7.32 7.27 2vjvA1 ILE 81 H -0.03 0.55 -0.15 -0.55 8.25 8.07 2vjvA1 ILE 81 HA -0.53 -0.00 0.27 -0.75 4.18 3.17 2vjvA1 ILE 81 HB -0.16 0.05 0.08 -0.04 1.89 1.82 2vjvA1 ILE 81 HG12 0.08 -0.04 -0.07 -0.04 1.49 1.42 2vjvA1 ILE 81 HG13 0.09 0.17 0.00 -0.04 1.21 1.43 2vjvA1 ILE 81 HG23 -0.41 -0.01 -0.18 -0.04 0.93 0.29 2vjvA1 ILE 81 HD13 -0.00 -0.02 -0.16 -0.04 0.88 0.65 2vjvA1 LYS 82 H -0.20 0.62 -0.16 -0.55 8.42 8.13 2vjvA1 LYS 82 HA -0.28 0.01 0.29 -0.75 4.32 3.58 2vjvA1 LYS 82 HB2 -0.14 -0.05 0.08 -0.04 1.87 1.72 2vjvA1 LYS 82 HB3 -0.15 0.03 0.09 -0.04 1.79 1.72 2vjvA1 LYS 82 HG2 -0.12 0.14 0.13 -0.04 1.46 1.56 2vjvA1 LYS 82 HG3 -0.10 -0.01 -0.17 -0.04 1.46 1.13 2vjvA1 LYS 82 HD2 -0.09 -0.03 -0.03 -0.04 1.69 1.50 2vjvA1 LYS 82 HD3 -0.11 -0.02 -0.03 -0.04 1.68 1.49 2vjvA1 LYS 82 HE2 -0.12 -0.01 -0.02 -0.04 2.99 2.80 2vjvA1 LYS 82 HE3 -0.08 0.00 -0.03 -0.04 2.99 2.84 2vjvA1 THR 83 H -0.18 0.45 -0.36 -0.55 8.28 7.64 2vjvA1 THR 83 HA -0.08 0.02 0.48 -0.75 4.39 4.06 2vjvA1 THR 83 HB -0.05 0.09 0.10 -0.04 4.32 4.42 2vjvA1 THR 83 HG23 0.01 -0.02 -0.04 -0.04 1.22 1.13 2vjvA1 ALA 84 H -0.44 0.71 -0.02 -0.55 8.40 8.10 2vjvA1 ALA 84 HA -0.12 0.00 0.31 -0.75 4.34 3.78 2vjvA1 ALA 84 HB3 -0.51 0.00 0.04 -0.04 1.41 0.91 2vjvA1 LYS 85 H -0.54 0.69 -0.15 -0.55 8.42 7.87 2vjvA1 LYS 85 HA -0.45 0.01 0.31 -0.75 4.32 3.43 2vjvA1 LYS 85 HB2 -0.58 0.09 0.09 -0.04 1.87 1.43 2vjvA1 LYS 85 HB3 -0.58 -0.04 -0.03 -0.04 1.79 1.10 2vjvA1 LYS 85 HG2 -2.95 -0.06 -0.06 -0.04 1.46 -1.66 2vjvA1 LYS 85 HG3 -2.01 0.05 -0.01 -0.04 1.46 -0.55 2vjvA1 LYS 85 HD2 -1.65 -0.05 -0.09 -0.04 1.69 -0.14 2vjvA1 LYS 85 HD3 -0.83 0.00 -0.14 -0.04 1.68 0.66 2vjvA1 LYS 85 HE2 -0.55 -0.02 -0.04 -0.04 2.99 2.33 2vjvA1 LYS 85 HE3 -1.26 -0.10 -0.02 -0.04 2.99 1.57 2vjvA1 GLY 86 H -0.14 0.65 -0.05 -0.55 8.43 8.34 2vjvA1 GLY 86 HA2 0.05 -0.03 0.31 -0.51 4.01 3.83 2vjvA1 GLY 86 HA3 -0.03 0.12 0.34 -0.51 4.01 3.93 2vjvA1 ARG 87 H -0.01 0.65 -0.14 -0.55 8.46 8.42 2vjvA1 ARG 87 HA 0.03 0.02 0.51 -0.75 4.34 4.15 2vjvA1 ARG 87 HB2 0.01 0.02 0.12 -0.04 1.90 2.01 2vjvA1 ARG 87 HB3 0.03 0.09 0.08 -0.04 1.80 1.96 2vjvA1 ARG 87 HG2 0.05 -0.07 -0.13 -0.04 1.67 1.48 2vjvA1 ARG 87 HG3 0.03 -0.03 0.04 -0.04 1.67 1.67 2vjvA1 ARG 87 HD2 0.05 0.02 -0.06 -0.04 3.22 3.19 2vjvA1 ARG 87 HD3 0.04 -0.03 -0.04 -0.04 3.22 3.15 2vjvA1 SER 88 H 0.13 0.57 -0.15 -0.55 8.46 8.47 2vjvA1 SER 88 HA 0.16 -0.03 0.37 -0.75 4.49 4.23 2vjvA1 SER 88 HB2 0.39 -0.11 0.06 -0.04 3.95 4.25 2vjvA1 SER 88 HB3 0.27 0.03 0.12 -0.04 3.93 4.31 2vjvA1 SER 89 H 0.25 0.54 -0.28 -0.55 8.46 8.42 2vjvA1 SER 89 HA -0.18 -0.03 0.26 -0.75 4.49 3.78 2vjvA1 SER 89 HB2 0.07 0.04 0.11 -0.04 3.95 4.13 2vjvA1 SER 89 HB3 0.05 0.14 0.18 -0.04 3.93 4.26 2vjvA1 ARG 90 H 0.03 0.54 -0.05 -0.55 8.46 8.43 2vjvA1 ARG 90 HA -0.01 0.02 0.36 -0.75 4.34 3.95 2vjvA1 ARG 90 HB2 0.01 0.13 0.19 -0.04 1.90 2.20 2vjvA1 ARG 90 HB3 0.02 0.02 0.14 -0.04 1.80 1.94 2vjvA1 ARG 90 HG2 -0.01 -0.02 0.05 -0.04 1.67 1.65 2vjvA1 ARG 90 HG3 -0.00 -0.01 0.02 -0.04 1.67 1.63 2vjvA1 ARG 90 HD2 0.00 0.00 -0.12 -0.04 3.22 3.06 2vjvA1 ARG 90 HD3 -0.00 -0.02 -0.16 -0.04 3.22 2.99 2vjvA1 ILE 91 H 0.04 0.66 -0.09 -0.55 8.25 8.31 2vjvA1 ILE 91 HA 0.02 0.02 0.43 -0.75 4.18 3.89 2vjvA1 ILE 91 HB 0.07 0.06 0.12 -0.04 1.89 2.10 2vjvA1 ILE 91 HG12 0.03 -0.05 0.01 -0.04 1.49 1.44 2vjvA1 ILE 91 HG13 0.04 0.12 0.10 -0.04 1.21 1.43 2vjvA1 ILE 91 HG23 0.05 -0.02 -0.11 -0.04 0.93 0.81 2vjvA1 ILE 91 HD13 0.05 -0.02 -0.04 -0.04 0.88 0.82 2vjvA1 LEU 92 H 0.06 0.74 0.01 -0.55 8.37 8.63 2vjvA1 LEU 92 HA 0.22 -0.05 0.38 -0.75 4.35 4.15 2vjvA1 LEU 92 HB2 -0.03 0.16 0.11 -0.04 1.64 1.83 2vjvA1 LEU 92 HB3 0.03 -0.09 0.01 -0.04 1.64 1.55 2vjvA1 LEU 92 HG 0.12 0.07 0.09 -0.04 1.64 1.88 2vjvA1 LEU 92 HD13 0.06 -0.03 -0.06 -0.04 0.93 0.86 2vjvA1 LEU 92 HD23 0.17 -0.04 -0.04 -0.04 0.89 0.93 2vjvA1 ARG 93 H -0.02 0.64 -0.24 -0.55 8.46 8.29 2vjvA1 ARG 93 HA -0.05 0.02 0.38 -0.75 4.34 3.94 2vjvA1 ARG 93 HB2 -0.05 0.18 0.07 -0.04 1.90 2.06 2vjvA1 ARG 93 HB3 -0.05 -0.04 -0.05 -0.04 1.80 1.62 2vjvA1 ARG 93 HG2 -0.11 0.03 -0.42 -0.04 1.67 1.13 2vjvA1 ARG 93 HG3 -0.15 -0.09 -0.12 -0.04 1.67 1.27 2vjvA1 ARG 93 HD2 -0.17 -0.10 -0.19 -0.04 3.22 2.72 2vjvA1 ARG 93 HD3 -0.13 -0.01 -0.11 -0.04 3.22 2.93 2vjvA1 GLN 94 H -0.01 0.38 -0.34 -0.55 8.47 7.95 2vjvA1 GLN 94 HA -0.03 0.05 0.54 -0.75 4.36 4.16 2vjvA1 GLN 94 HB2 -0.02 0.16 0.22 -0.04 2.15 2.48 2vjvA1 GLN 94 HB3 -0.03 -0.08 -0.01 -0.04 2.02 1.86 2vjvA1 GLN 94 HG2 -0.02 -0.06 0.03 -0.04 2.40 2.31 2vjvA1 GLN 94 HG3 -0.01 0.18 0.05 -0.04 2.39 2.56 2vjvA1 GLN 94 HE21 -0.00 -0.06 -0.04 -0.04 6.97 6.82 2vjvA1 GLN 94 HE22 -0.00 0.07 -0.03 -0.04 7.69 7.68 2vjvA1 GLU 95 H -0.04 0.45 -0.06 -0.55 8.60 8.40 2vjvA1 GLU 95 HA -0.21 0.09 0.49 -0.75 4.29 3.91 2vjvA1 GLU 95 HB2 -0.16 0.03 0.09 -0.04 2.09 2.00 2vjvA1 GLU 95 HB3 -0.54 -0.09 0.05 -0.04 1.99 1.38 2vjvA1 GLU 95 HG2 -0.11 -0.03 -0.03 -0.04 2.34 2.13 2vjvA1 GLU 95 HG3 -0.05 0.19 0.05 -0.04 2.34 2.48 2vjvA1 PHE 96 H 0.02 0.65 -0.18 -0.55 8.34 8.27 2vjvA1 PHE 96 HA 0.01 0.09 0.86 -0.75 4.62 4.82 2vjvA1 PHE 96 HB2 -0.21 0.14 0.19 -0.04 3.15 3.23 2vjvA1 PHE 96 HB3 -0.25 -0.12 0.09 -0.04 3.06 2.74 2vjvA1 PHE 96 HD2 0.05 0.07 0.04 -0.04 7.28 7.39 2vjvA1 PHE 96 HE2 0.03 -0.03 -0.05 -0.04 7.38 7.29 2vjvA1 PHE 96 HZ 0.03 0.01 -0.13 -0.04 7.32 7.19 2vjvA1 ASN 97 H 0.03 0.23 -0.00 -0.55 8.53 8.24 2vjvA1 ASN 97 HA -0.01 0.24 0.35 -0.75 4.76 4.59 2vjvA1 ASN 97 HB2 0.01 0.10 0.11 -0.04 2.88 3.05 2vjvA1 ASN 97 HB3 0.06 -0.05 0.08 -0.04 2.79 2.83 2vjvA1 ASN 97 HD21 0.02 0.03 -0.04 -0.04 7.03 7.00 2vjvA1 ASN 97 HD22 0.04 -0.03 -0.11 -0.04 7.74 7.60 2vjvA1 HIS 98 H 0.23 0.09 -0.21 -0.55 8.41 7.97 2vjvA1 HIS 98 HA 0.02 0.07 0.38 -0.75 4.63 4.34 2vjvA1 HIS 98 HB2 0.02 0.04 0.07 -0.04 3.26 3.35 2vjvA1 HIS 98 HB3 0.04 -0.01 0.08 -0.04 3.20 3.27 2vjvA1 HIS 98 HD2 -0.01 0.03 -0.16 -0.04 6.97 6.79 2vjvA1 HIS 98 HE1 0.09 -0.03 0.02 -0.04 7.75 7.79 2vjvA1 LEU 99 H -0.38 0.45 -0.32 -0.55 8.37 7.57 2vjvA1 LEU 99 HA -0.16 0.04 0.43 -0.75 4.35 3.91 2vjvA1 LEU 99 HB2 -0.17 0.26 0.04 -0.04 1.64 1.73 2vjvA1 LEU 99 HB3 -0.20 -0.04 -0.04 -0.04 1.64 1.32 2vjvA1 LEU 99 HG -0.65 -0.08 0.01 -0.04 1.64 0.88 2vjvA1 LEU 99 HD13 -0.20 0.02 -0.09 -0.04 0.93 0.62 2vjvA1 LEU 99 HD23 -0.20 -0.00 -0.05 -0.04 0.89 0.59 2vjvA1 LYS 100 H -0.07 0.29 -0.14 -0.55 8.42 7.94 2vjvA1 LYS 100 HA -0.05 0.12 0.61 -0.75 4.32 4.24 2vjvA1 LYS 100 HB2 -0.04 0.08 0.11 -0.04 1.87 1.97 2vjvA1 LYS 100 HB3 -0.02 0.04 0.22 -0.04 1.79 1.99 2vjvA1 LYS 100 HG2 -0.01 -0.06 -0.04 -0.04 1.46 1.31 2vjvA1 LYS 100 HG3 -0.02 0.01 -0.18 -0.04 1.46 1.23 2vjvA1 LYS 100 HD2 -0.02 -0.06 -0.02 -0.04 1.69 1.55 2vjvA1 LYS 100 HD3 -0.03 0.00 0.01 -0.04 1.68 1.62 2vjvA1 LYS 100 HE2 -0.03 -0.02 -0.20 -0.04 2.99 2.69 2vjvA1 LYS 100 HE3 -0.02 0.05 -0.06 -0.04 2.99 2.92 2vjvA1 THR 101 H 0.00 0.37 0.01 -0.55 8.28 8.12 2vjvA1 THR 101 HA 0.01 0.17 0.57 -0.75 4.39 4.38 2vjvA1 THR 101 HB 0.02 -0.03 0.04 -0.04 4.32 4.31 2vjvA1 THR 101 HG23 0.01 0.01 -0.01 -0.04 1.22 1.19 2vjvA1 LYS 102 H 0.02 0.29 -0.18 -0.55 8.42 8.00 2vjvA1 LYS 102 HA 0.04 0.15 0.80 -0.75 4.32 4.55 2vjvA1 LYS 102 HB2 0.06 0.17 0.10 -0.04 1.87 2.16 2vjvA1 LYS 102 HB3 0.05 -0.07 0.10 -0.04 1.79 1.84 2vjvA1 LYS 102 HG2 0.04 -0.02 -0.02 -0.04 1.46 1.42 2vjvA1 LYS 102 HG3 0.06 -0.07 -0.07 -0.04 1.46 1.33 2vjvA1 LYS 102 HD2 0.12 0.02 0.03 -0.04 1.69 1.82 2vjvA1 LYS 102 HD3 0.06 -0.03 -0.00 -0.04 1.68 1.68 2vjvA1 LYS 102 HE2 0.05 -0.02 -0.01 -0.04 2.99 2.97 2vjvA1 LYS 102 HE3 0.03 -0.05 -0.00 -0.04 2.99 2.93 2vjvA1 LEU 103 H 0.01 0.28 -0.33 -0.55 8.37 7.77 2vjvA1 LEU 103 HA 0.12 0.14 0.88 -0.75 4.35 4.73 2vjvA1 LEU 103 HB2 -0.06 0.19 0.01 -0.04 1.64 1.74 2vjvA1 LEU 103 HB3 -0.06 0.11 0.12 -0.04 1.64 1.77 2vjvA1 LEU 103 HG 0.03 -0.12 -0.37 -0.04 1.64 1.14 2vjvA1 LEU 103 HD13 -0.09 -0.00 0.05 -0.04 0.93 0.85 2vjvA1 LEU 103 HD23 0.13 0.01 0.00 -0.04 0.89 0.99 2vjvA1 PRO 104 HA 0.00 0.13 0.55 -0.51 4.44 4.62 2vjvA1 PRO 104 HB2 -0.00 -0.01 -0.00 -0.04 2.28 2.22 2vjvA1 PRO 104 HB3 0.04 0.01 0.08 -0.04 2.02 2.12 2vjvA1 PRO 104 HG2 -0.10 -0.00 0.08 -0.04 2.03 1.97 2vjvA1 PRO 104 HG3 0.05 -0.00 0.06 -0.04 2.03 2.09 2vjvA1 PRO 104 HD2 0.03 0.12 0.25 -0.04 3.68 4.04 2vjvA1 PRO 104 HD3 0.19 0.14 0.11 -0.04 3.65 4.05 2vjvA1 THR 105 H -0.09 0.30 0.03 -0.55 8.28 7.97 2vjvA1 THR 105 HA -0.08 0.15 0.54 -0.75 4.39 4.25 2vjvA1 THR 105 HB -0.06 -0.13 0.08 -0.04 4.32 4.18 2vjvA1 THR 105 HG23 -0.04 -0.01 -0.16 -0.04 1.22 0.97 2vjvA1 LEU 106 H -0.23 0.10 0.12 -0.55 8.37 7.81 2vjvA1 LEU 106 HA -0.33 0.20 0.70 -0.75 4.35 4.16 2vjvA1 LEU 106 HB2 -0.45 0.09 0.05 -0.04 1.64 1.29 2vjvA1 LEU 106 HB3 -0.85 -0.06 0.13 -0.04 1.64 0.81 2vjvA1 LEU 106 HG -2.22 -0.03 -0.25 -0.04 1.64 -0.90 2vjvA1 LEU 106 HD13 -0.50 0.00 0.03 -0.04 0.93 0.43 2vjvA1 LEU 106 HD23 -0.77 -0.00 -0.13 -0.04 0.89 -0.05 2vjvA1 TRP 107 H -0.11 0.04 0.04 -0.55 7.97 7.39 2vjvA1 TRP 107 HA 0.03 0.17 0.91 -0.75 4.62 4.98 2vjvA1 TRP 107 HB2 -0.13 0.05 -0.02 -0.04 3.23 3.08 2vjvA1 TRP 107 HB3 -0.09 0.03 0.15 -0.04 3.23 3.28 2vjvA1 TRP 107 HD1 -0.15 0.01 -0.09 -0.04 7.22 6.96 2vjvA1 TRP 107 HE1 0.01 0.13 0.06 -0.04 10.20 10.36 2vjvA1 TRP 107 HE3 0.29 0.14 -0.43 -0.04 7.59 7.55 2vjvA1 TRP 107 HZ2 0.26 -0.00 -0.12 -0.04 7.44 7.53 2vjvA1 TRP 107 HZ3 0.18 -0.00 -0.24 -0.04 7.13 7.03 2vjvA1 TRP 107 HH2 0.16 -0.01 -0.15 -0.04 7.19 7.15 2vjvA1 THR 108 H 0.27 0.26 0.18 -0.55 8.28 8.44 2vjvA1 THR 108 HA 0.03 0.19 0.80 -0.75 4.39 4.65 2vjvA1 THR 108 HB 0.04 -0.06 0.17 -0.04 4.32 4.43 2vjvA1 THR 108 HG23 0.08 0.04 -0.10 -0.04 1.22 1.20 2vjvA1 ASN 109 H 0.01 0.14 0.14 -0.55 8.53 8.28 2vjvA1 ASN 109 HA -0.03 0.15 0.49 -0.75 4.76 4.61 2vjvA1 ASN 109 HB2 -0.02 0.02 0.15 -0.04 2.88 2.99 2vjvA1 ASN 109 HB3 -0.01 0.02 0.09 -0.04 2.79 2.85 2vjvA1 ASN 109 HD21 0.01 -0.00 -0.06 -0.04 7.03 6.93 2vjvA1 ASN 109 HD22 -0.00 0.01 -0.09 -0.04 7.74 7.62 2vjvA1 SER 110 H 0.02 -0.02 -0.39 -0.55 8.46 7.53 2vjvA1 SER 110 HA -0.00 0.28 1.08 -0.75 4.49 5.09 2vjvA1 SER 110 HB2 0.05 0.06 0.10 -0.04 3.95 4.11 2vjvA1 SER 110 HB3 0.03 -0.02 -0.09 -0.04 3.93 3.81 2vjvA1 CYS 111 H 0.05 0.33 0.26 -0.55 8.50 8.59 2vjvA1 CYS 111 HA 0.20 0.13 0.62 -0.75 4.58 4.78 2vjvA1 CYS 111 HB2 0.22 0.05 0.12 -0.04 2.97 3.31 2vjvA1 CYS 111 HB3 0.02 0.09 -0.11 -0.04 2.97 2.93 2vjvA1 PHE 112 H 0.30 0.69 0.42 -0.55 8.34 9.20 2vjvA1 PHE 112 HA 0.06 0.13 0.87 -0.75 4.62 4.93 2vjvA1 PHE 112 HB2 0.04 0.01 0.01 -0.04 3.15 3.17 2vjvA1 PHE 112 HB3 0.06 -0.01 0.17 -0.04 3.06 3.25 2vjvA1 PHE 112 HD2 0.05 -0.03 -0.15 -0.04 7.28 7.11 2vjvA1 PHE 112 HE2 0.03 -0.01 -0.10 -0.04 7.38 7.26 2vjvA1 PHE 112 HZ 0.02 -0.00 -0.08 -0.04 7.32 7.21 2vjvA1 ILE 113 H -0.66 0.25 0.18 -0.55 8.25 7.47 2vjvA1 ILE 113 HA -0.05 0.39 1.08 -0.75 4.18 4.85 2vjvA1 ILE 113 HB -0.10 -0.02 0.05 -0.04 1.89 1.78 2vjvA1 ILE 113 HG12 0.03 0.08 -0.16 -0.04 1.49 1.40 2vjvA1 ILE 113 HG13 -0.03 -0.12 -0.64 -0.04 1.21 0.38 2vjvA1 ILE 113 HG23 0.07 -0.01 -0.13 -0.04 0.93 0.82 2vjvA1 ILE 113 HD13 -0.07 -0.01 -0.13 -0.04 0.88 0.63 2vjvA1 SER 114 H 0.09 0.59 0.33 -0.55 8.46 8.92 2vjvA1 SER 114 HA -0.06 0.11 0.91 -0.75 4.49 4.70 2vjvA1 SER 114 HB2 -0.04 -0.02 -0.17 -0.04 3.95 3.68 2vjvA1 SER 114 HB3 0.30 -0.04 0.10 -0.04 3.93 4.24 2vjvA1 THR 115 H 0.00 0.11 0.17 -0.55 8.28 8.01 2vjvA1 THR 115 HA -0.22 0.18 0.73 -0.75 4.39 4.32 2vjvA1 THR 115 HB -0.18 0.09 0.05 -0.04 4.32 4.24 2vjvA1 THR 115 HG23 -0.25 -0.00 0.05 -0.04 1.22 0.98 2vjvA1 VAL 116 H -0.23 0.66 0.34 -0.55 8.24 8.46 2vjvA1 VAL 116 HA -0.06 0.09 0.74 -0.75 4.13 4.15 2vjvA1 VAL 116 HB -0.20 -0.03 -0.17 -0.04 2.12 1.68 2vjvA1 VAL 116 HG13 -0.10 0.05 -0.10 -0.04 0.97 0.78 2vjvA1 VAL 116 HG23 -0.42 0.01 -0.24 -0.04 0.95 0.25 2vjvA1 GLY 117 H -0.04 0.09 0.10 -0.55 8.43 8.04 2vjvA1 GLY 117 HA2 -0.04 0.01 0.43 -0.51 4.01 3.90 2vjvA1 GLY 117 HA3 -0.03 0.03 0.32 -0.51 4.01 3.82 2vjvA1 GLY 118 H -0.04 0.10 0.24 -0.55 8.43 8.19 2vjvA1 GLY 118 HA2 -0.12 0.03 0.39 -0.51 4.01 3.80 2vjvA1 GLY 118 HA3 -0.08 0.11 0.36 -0.51 4.01 3.89 2vjvA1 ALA 119 H -0.02 0.19 -0.12 -0.55 8.40 7.91 2vjvA1 ALA 119 HA -0.09 0.16 0.36 -0.75 4.34 4.02 2vjvA1 ALA 119 HB3 -0.07 0.03 -0.06 -0.04 1.41 1.27 2vjvA1 PRO 120 HA 0.01 0.10 0.55 -0.51 4.44 4.60 2vjvA1 PRO 120 HB2 0.02 -0.09 0.05 -0.04 2.28 2.22 2vjvA1 PRO 120 HB3 0.01 0.11 0.13 -0.04 2.02 2.22 2vjvA1 PRO 120 HG2 0.03 -0.07 0.08 -0.04 2.03 2.03 2vjvA1 PRO 120 HG3 0.01 0.13 0.07 -0.04 2.03 2.20 2vjvA1 PRO 120 HD2 -0.01 0.17 0.21 -0.04 3.68 4.00 2vjvA1 PRO 120 HD3 -0.02 0.19 0.09 -0.04 3.65 3.87 2vjvA1 LEU 121 H 0.02 0.19 0.18 -0.55 8.37 8.21 2vjvA1 LEU 121 HA 0.04 0.08 0.40 -0.75 4.35 4.12 2vjvA1 LEU 121 HB2 0.02 0.05 0.16 -0.04 1.64 1.83 2vjvA1 LEU 121 HB3 0.02 -0.02 0.14 -0.04 1.64 1.74 2vjvA1 LEU 121 HG 0.02 0.02 -0.19 -0.04 1.64 1.45 2vjvA1 LEU 121 HD13 0.02 -0.00 0.03 -0.04 0.93 0.94 2vjvA1 LEU 121 HD23 0.01 0.02 0.00 -0.04 0.89 0.88 2vjvA1 ASN 122 H 0.02 0.08 -0.18 -0.55 8.53 7.91 2vjvA1 ASN 122 HA 0.02 0.08 0.29 -0.75 4.76 4.39 2vjvA1 ASN 122 HB2 0.01 0.06 0.04 -0.04 2.88 2.96 2vjvA1 ASN 122 HB3 0.01 -0.01 0.07 -0.04 2.79 2.82 2vjvA1 ASN 122 HD21 0.02 0.03 -0.07 -0.04 7.03 6.96 2vjvA1 ASN 122 HD22 0.01 0.03 -0.09 -0.04 7.74 7.65 2vjvA1 VAL 123 H 0.06 0.24 -0.45 -0.55 8.24 7.54 2vjvA1 VAL 123 HA 0.08 0.13 0.63 -0.75 4.13 4.22 2vjvA1 VAL 123 HB 0.13 0.06 0.07 -0.04 2.12 2.34 2vjvA1 VAL 123 HG13 0.32 0.01 -0.12 -0.04 0.97 1.14 2vjvA1 VAL 123 HG23 0.06 -0.01 -0.02 -0.04 0.95 0.94 2vjvA1 VAL 124 H 0.13 0.44 -0.04 -0.55 8.24 8.23 2vjvA1 VAL 124 HA 0.27 0.06 0.25 -0.75 4.13 3.96 2vjvA1 VAL 124 HB 0.15 0.02 -0.00 -0.04 2.12 2.24 2vjvA1 VAL 124 HG13 0.06 0.01 -0.04 -0.04 0.97 0.97 2vjvA1 VAL 124 HG23 0.10 -0.01 -0.03 -0.04 0.95 0.98 2vjvA1 LYS 125 H 0.06 0.56 -0.28 -0.55 8.42 8.20 2vjvA1 LYS 125 HA 0.03 -0.02 0.28 -0.75 4.32 3.84 2vjvA1 LYS 125 HB2 0.01 0.14 0.01 -0.04 1.87 1.99 2vjvA1 LYS 125 HB3 -0.00 -0.03 -0.05 -0.04 1.79 1.67 2vjvA1 LYS 125 HG2 0.02 -0.07 0.00 -0.04 1.46 1.37 2vjvA1 LYS 125 HG3 0.02 0.25 -0.08 -0.04 1.46 1.61 2vjvA1 LYS 125 HD2 0.00 0.00 -0.04 -0.04 1.69 1.62 2vjvA1 LYS 125 HD3 0.01 -0.04 -0.06 -0.04 1.68 1.55 2vjvA1 LYS 125 HE2 0.00 0.09 -0.02 -0.04 2.99 3.01 2vjvA1 LYS 125 HE3 0.00 0.00 -0.04 -0.04 2.99 2.91 2vjvA1 GLN 126 H -0.03 0.38 -0.31 -0.55 8.47 7.96 2vjvA1 GLN 126 HA -0.12 -0.02 0.39 -0.75 4.36 3.85 2vjvA1 GLN 126 HB2 -0.15 0.01 0.14 -0.04 2.15 2.10 2vjvA1 GLN 126 HB3 -0.34 0.19 0.12 -0.04 2.02 1.95 2vjvA1 GLN 126 HG2 -0.55 0.01 -0.18 -0.04 2.40 1.63 2vjvA1 GLN 126 HG3 -0.23 -0.04 0.06 -0.04 2.39 2.13 2vjvA1 GLN 126 HE21 -0.25 -0.01 -0.02 -0.04 6.97 6.65 2vjvA1 GLN 126 HE22 -0.49 -0.01 -0.05 -0.04 7.69 7.09 2vjvA1 TYR 127 H 0.02 0.44 -0.26 -0.55 8.29 7.94 2vjvA1 TYR 127 HA -0.07 0.14 0.73 -0.75 4.56 4.60 2vjvA1 TYR 127 HB2 -0.14 0.09 0.09 -0.04 3.06 3.05 2vjvA1 TYR 127 HB3 -0.15 -0.03 0.06 -0.04 2.98 2.82 2vjvA1 TYR 127 HD2 -0.17 0.04 -0.01 -0.04 7.15 6.98 2vjvA1 TYR 127 HE2 -0.12 -0.01 -0.06 -0.04 6.85 6.63 2vjvA1 ILE 128 H 0.04 0.24 -0.05 -0.55 8.25 7.93 2vjvA1 ILE 128 HA 0.03 0.26 1.07 -0.75 4.18 4.79 2vjvA1 ILE 128 HB 0.03 -0.02 0.07 -0.04 1.89 1.92 2vjvA1 ILE 128 HG12 0.04 0.08 -0.12 -0.04 1.49 1.44 2vjvA1 ILE 128 HG13 0.02 0.05 -0.38 -0.04 1.21 0.86 2vjvA1 ILE 128 HG23 0.05 0.01 -0.13 -0.04 0.93 0.82 2vjvA1 ILE 128 HD13 0.03 -0.03 -0.11 -0.04 0.88 0.74 2vjvA1 GLU 129 H -0.00 0.38 0.11 -0.55 8.60 8.54 2vjvA1 GLU 129 HA 0.00 0.30 1.09 -0.75 4.29 4.93 2vjvA1 GLU 129 HB2 -0.00 -0.01 -0.01 -0.04 2.09 2.03 2vjvA1 GLU 129 HB3 0.00 -0.02 -0.06 -0.04 1.99 1.88 2vjvA1 GLU 129 HG2 0.00 0.06 0.15 -0.04 2.34 2.51 2vjvA1 GLU 129 HG3 -0.01 0.01 -0.03 -0.04 2.34 2.27 2vjvA1 ASN 130 H -0.03 0.17 0.03 -0.55 8.53 8.15 2vjvA1 ASN 130 HA -0.03 0.10 0.03 -0.75 4.76 4.10 2vjvA1 ASN 130 HB2 -0.02 -0.02 -0.17 -0.04 2.88 2.63 2vjvA1 ASN 130 HB3 -0.02 -0.04 0.07 -0.04 2.79 2.76 2vjvA1 ASN 130 HD21 -0.01 -0.03 0.04 -0.04 7.03 6.99 2vjvA1 ASN 130 HD22 -0.01 -0.06 0.04 -0.04 7.74 7.66