============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 15 0.840 -7.051 -8.533 36.467 -99.200 -91.000 TYR 24 0.840 -22.022 -6.044 37.087 -99.200 -91.000 PHE 27 1.000 -12.078 -9.811 32.741 -99.200 -91.000 PHE 29 1.000 -6.032 -6.367 31.406 -99.200 -91.000 TYR 31 0.840 -0.311 1.590 28.782 -99.200 -91.000 TRP 49 1.040 -1.281 3.872 22.992 -99.200 -91.000 TRP6 49 1.020 0.397 2.164 23.149 -99.200 -91.000 TYR 79 0.840 8.526 10.591 30.045 -99.200 -91.000 TYR 81 0.840 3.602 6.712 28.880 -99.200 -91.000 TYR 97 0.840 5.239 6.128 22.329 -99.200 -91.000 PHE 106 1.000 12.449 9.833 15.235 -99.200 -91.000 PHE 113 1.000 2.124 -3.201 24.982 -99.200 -91.000 HIS 119 0.900 -0.722 -15.682 31.289 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xvsB1 ASP 2 HA -0.02 -0.09 0.21 -0.75 4.63 3.98 1xvsB1 ASP 2 HB2 -0.03 -0.01 0.10 -0.04 2.71 2.73 1xvsB1 ASP 2 HB3 -0.04 0.03 0.01 -0.04 2.70 2.65 1xvsB1 VAL 3 H -0.02 0.06 0.04 -0.55 8.24 7.76 1xvsB1 VAL 3 HA -0.03 0.22 0.80 -0.75 4.13 4.37 1xvsB1 VAL 3 HB -0.02 -0.02 0.19 -0.04 2.12 2.23 1xvsB1 VAL 3 HG13 -0.01 0.01 -0.13 -0.04 0.97 0.80 1xvsB1 VAL 3 HG23 -0.01 -0.01 -0.02 -0.04 0.95 0.86 1xvsB1 SER 4 H -0.04 0.16 0.03 -0.55 8.46 8.06 1xvsB1 SER 4 HA -0.03 0.21 0.81 -0.75 4.49 4.73 1xvsB1 SER 4 HB2 -0.04 0.22 -0.18 -0.04 3.95 3.90 1xvsB1 SER 4 HB3 -0.03 0.00 0.11 -0.04 3.93 3.98 1xvsB1 LEU 5 H -0.06 0.09 0.06 -0.55 8.37 7.92 1xvsB1 LEU 5 HA -0.23 0.08 0.39 -0.75 4.35 3.83 1xvsB1 LEU 5 HB2 -0.08 -0.02 0.03 -0.04 1.64 1.53 1xvsB1 LEU 5 HB3 -0.35 0.10 -0.01 -0.04 1.64 1.35 1xvsB1 LEU 5 HG -0.04 -0.07 0.04 -0.04 1.64 1.53 1xvsB1 LEU 5 HD13 0.08 0.00 0.04 -0.04 0.93 1.01 1xvsB1 LEU 5 HD23 -0.08 0.01 -0.02 -0.04 0.89 0.75 1xvsB1 PRO 6 HA -0.13 -0.06 0.34 -0.51 4.44 4.08 1xvsB1 PRO 6 HB2 -0.20 0.07 -0.09 -0.04 2.28 2.02 1xvsB1 PRO 6 HB3 -0.12 -0.04 0.04 -0.04 2.02 1.86 1xvsB1 PRO 6 HG2 -0.99 0.09 0.01 -0.04 2.03 1.10 1xvsB1 PRO 6 HG3 -0.30 -0.02 0.07 -0.04 2.03 1.74 1xvsB1 PRO 6 HD2 -1.12 0.11 0.13 -0.04 3.68 2.76 1xvsB1 PRO 6 HD3 -0.40 0.14 0.17 -0.04 3.65 3.53 1xvsB1 CYS 7 H -0.04 0.07 0.10 -0.55 8.50 8.08 1xvsB1 CYS 7 HA 0.02 0.13 0.69 -0.75 4.58 4.67 1xvsB1 CYS 7 HB2 0.00 0.00 -0.00 -0.04 2.97 2.93 1xvsB1 CYS 7 HB3 0.02 0.00 -0.12 -0.04 2.97 2.83 1xvsB1 ILE 8 H 0.09 0.29 0.16 -0.55 8.25 8.23 1xvsB1 ILE 8 HA 0.09 0.19 0.68 -0.75 4.18 4.39 1xvsB1 ILE 8 HB 0.16 -0.02 0.15 -0.04 1.89 2.13 1xvsB1 ILE 8 HG12 0.37 0.13 -0.16 -0.04 1.49 1.80 1xvsB1 ILE 8 HG13 0.25 0.03 -0.15 -0.04 1.21 1.30 1xvsB1 ILE 8 HG23 0.13 -0.00 -0.22 -0.04 0.93 0.79 1xvsB1 ILE 8 HD13 0.19 -0.00 -0.36 -0.04 0.88 0.67 1xvsB1 LYS 9 H 0.07 0.61 0.27 -0.55 8.42 8.82 1xvsB1 LYS 9 HA 0.06 0.12 0.83 -0.75 4.32 4.57 1xvsB1 LYS 9 HB2 0.04 -0.01 0.04 -0.04 1.87 1.90 1xvsB1 LYS 9 HB3 0.05 -0.07 0.16 -0.04 1.79 1.89 1xvsB1 LYS 9 HG2 0.04 0.01 -0.14 -0.04 1.46 1.32 1xvsB1 LYS 9 HG3 0.04 0.04 0.03 -0.04 1.46 1.52 1xvsB1 LYS 9 HD2 0.03 -0.01 -0.05 -0.04 1.69 1.62 1xvsB1 LYS 9 HD3 0.02 -0.00 -0.04 -0.04 1.68 1.62 1xvsB1 LYS 9 HE2 0.03 0.02 -0.02 -0.04 2.99 2.97 1xvsB1 LYS 9 HE3 0.03 -0.01 -0.05 -0.04 2.99 2.92 1xvsB1 ILE 10 H 0.08 0.20 0.16 -0.55 8.25 8.14 1xvsB1 ILE 10 HA 0.12 0.31 1.04 -0.75 4.18 4.90 1xvsB1 ILE 10 HB 0.10 -0.03 0.06 -0.04 1.89 1.98 1xvsB1 ILE 10 HG12 0.12 -0.01 -0.06 -0.04 1.49 1.50 1xvsB1 ILE 10 HG13 0.14 0.03 -0.08 -0.04 1.21 1.25 1xvsB1 ILE 10 HG23 0.23 0.01 -0.07 -0.04 0.93 1.05 1xvsB1 ILE 10 HD13 0.31 0.00 -0.20 -0.04 0.88 0.95 1xvsB1 GLN 11 H 0.06 0.63 0.36 -0.55 8.47 8.97 1xvsB1 GLN 11 HA -0.01 0.19 0.76 -0.75 4.36 4.55 1xvsB1 GLN 11 HB2 0.01 -0.04 0.05 -0.04 2.15 2.12 1xvsB1 GLN 11 HB3 -0.01 0.00 0.09 -0.04 2.02 2.05 1xvsB1 GLN 11 HG2 0.01 0.09 0.02 -0.04 2.40 2.48 1xvsB1 GLN 11 HG3 0.02 -0.04 -0.37 -0.04 2.39 1.97 1xvsB1 GLN 11 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.89 1xvsB1 GLN 11 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 1xvsB1 VAL 12 H -0.08 0.30 0.24 -0.55 8.24 8.14 1xvsB1 VAL 12 HA -0.10 0.38 1.04 -0.75 4.13 4.70 1xvsB1 VAL 12 HB -0.38 0.02 -0.37 -0.04 2.12 1.34 1xvsB1 VAL 12 HG13 -0.61 -0.01 -0.14 -0.04 0.97 0.17 1xvsB1 VAL 12 HG23 -0.54 -0.01 -0.22 -0.04 0.95 0.13 1xvsB1 GLN 13 H -0.06 0.53 0.35 -0.55 8.47 8.74 1xvsB1 GLN 13 HA -0.03 0.13 0.75 -0.75 4.36 4.45 1xvsB1 GLN 13 HB2 -0.02 -0.04 0.12 -0.04 2.15 2.17 1xvsB1 GLN 13 HB3 -0.00 0.04 0.02 -0.04 2.02 2.04 1xvsB1 GLN 13 HG2 -0.02 0.04 0.06 -0.04 2.40 2.45 1xvsB1 GLN 13 HG3 -0.03 -0.04 -0.43 -0.04 2.39 1.85 1xvsB1 GLN 13 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.87 1xvsB1 GLN 13 HE22 -0.01 0.02 -0.01 -0.04 7.69 7.66 1xvsB1 THR 14 H 0.04 0.21 0.19 -0.55 8.28 8.17 1xvsB1 THR 14 HA 0.11 0.25 1.09 -0.75 4.39 5.08 1xvsB1 THR 14 HB 0.18 0.02 0.09 -0.04 4.32 4.57 1xvsB1 THR 14 HG23 0.11 -0.01 -0.19 -0.04 1.22 1.10 1xvsB1 ARG 15 H 0.19 0.52 0.33 -0.55 8.46 8.94 1xvsB1 ARG 15 HA 0.14 0.13 0.85 -0.75 4.34 4.71 1xvsB1 ARG 15 HB2 0.06 0.01 -0.32 -0.04 1.90 1.60 1xvsB1 ARG 15 HB3 0.06 -0.08 -0.06 -0.04 1.80 1.68 1xvsB1 ARG 15 HG2 0.06 0.13 -0.02 -0.04 1.67 1.80 1xvsB1 ARG 15 HG3 0.07 0.02 0.09 -0.04 1.67 1.81 1xvsB1 ARG 15 HD2 0.02 -0.02 -0.00 -0.04 3.22 3.18 1xvsB1 ARG 15 HD3 0.02 0.01 -0.04 -0.04 3.22 3.17 1xvsB1 TYR 16 H 0.29 0.17 0.20 -0.55 8.29 8.39 1xvsB1 TYR 16 HA -0.04 0.15 0.81 -0.75 4.56 4.72 1xvsB1 TYR 16 HB2 0.19 0.07 -0.04 -0.04 3.06 3.24 1xvsB1 TYR 16 HB3 0.08 -0.02 0.22 -0.04 2.98 3.22 1xvsB1 TYR 16 HD2 -0.43 0.00 -0.08 -0.04 7.15 6.60 1xvsB1 TYR 16 HE2 0.00 -0.06 0.01 -0.04 6.85 6.76 1xvsB1 ILE 17 H -0.52 1.11 0.36 -0.55 8.25 8.65 1xvsB1 ILE 17 HA -0.22 0.09 0.69 -0.75 4.18 3.99 1xvsB1 ILE 17 HB -0.24 0.03 0.02 -0.04 1.89 1.66 1xvsB1 ILE 17 HG12 -0.07 0.01 -0.16 -0.04 1.49 1.23 1xvsB1 ILE 17 HG13 -0.07 0.03 -0.19 -0.04 1.21 0.93 1xvsB1 ILE 17 HG23 -0.13 -0.05 -0.06 -0.04 0.93 0.65 1xvsB1 ILE 17 HD13 -0.05 0.02 -0.25 -0.04 0.88 0.56 1xvsB1 GLU 18 H -0.32 0.27 0.11 -0.55 8.60 8.11 1xvsB1 GLU 18 HA -0.60 0.08 0.43 -0.75 4.29 3.46 1xvsB1 GLU 18 HB2 -0.07 0.04 0.13 -0.04 2.09 2.14 1xvsB1 GLU 18 HB3 -0.09 0.00 0.12 -0.04 1.99 1.98 1xvsB1 GLU 18 HG2 -0.03 0.04 -0.02 -0.04 2.34 2.29 1xvsB1 GLU 18 HG3 0.07 -0.01 0.09 -0.04 2.34 2.45 1xvsB1 GLU 19 H -0.16 0.04 -0.18 -0.55 8.60 7.75 1xvsB1 GLU 19 HA -0.09 0.15 0.22 -0.75 4.29 3.81 1xvsB1 GLU 19 HB2 -0.07 0.06 0.09 -0.04 2.09 2.13 1xvsB1 GLU 19 HB3 -0.07 -0.00 0.05 -0.04 1.99 1.93 1xvsB1 GLU 19 HG2 -0.09 0.04 -0.03 -0.04 2.34 2.22 1xvsB1 GLU 19 HG3 -0.06 0.04 0.01 -0.04 2.34 2.28 1xvsB1 GLN 20 H -0.20 0.20 -0.54 -0.55 8.47 7.39 1xvsB1 GLN 20 HA -0.10 0.19 0.54 -0.75 4.36 4.23 1xvsB1 GLN 20 HB2 -0.16 0.01 -0.02 -0.04 2.15 1.95 1xvsB1 GLN 20 HB3 -0.10 -0.01 0.03 -0.04 2.02 1.90 1xvsB1 GLN 20 HG2 -0.09 -0.10 -0.17 -0.04 2.40 2.01 1xvsB1 GLN 20 HG3 -0.08 -0.01 -0.09 -0.04 2.39 2.17 1xvsB1 GLN 20 HE21 -0.05 -0.01 -0.03 -0.04 6.97 6.84 1xvsB1 GLN 20 HE22 -0.07 0.01 0.02 -0.04 7.69 7.61 1xvsB1 SER 21 H -0.19 0.46 -0.18 -0.55 8.46 8.00 1xvsB1 SER 21 HA -0.15 0.10 0.51 -0.75 4.49 4.19 1xvsB1 SER 21 HB2 -0.17 0.00 0.14 -0.04 3.95 3.88 1xvsB1 SER 21 HB3 -0.15 0.16 0.30 -0.04 3.93 4.19 1xvsB1 ASN 22 H -0.24 0.85 0.12 -0.55 8.53 8.72 1xvsB1 ASN 22 HA -0.08 0.13 0.61 -0.75 4.76 4.67 1xvsB1 ASN 22 HB2 -0.11 0.18 -0.17 -0.04 2.88 2.73 1xvsB1 ASN 22 HB3 -0.06 -0.02 0.12 -0.04 2.79 2.79 1xvsB1 ASN 22 HD21 -0.10 -0.01 0.00 -0.04 7.03 6.88 1xvsB1 ASN 22 HD22 -0.26 0.07 -0.01 -0.04 7.74 7.49 1xvsB1 PRO 23 HA -0.74 0.06 0.44 -0.51 4.44 3.69 1xvsB1 PRO 23 HB2 0.04 0.02 0.09 -0.04 2.28 2.39 1xvsB1 PRO 23 HB3 0.20 0.05 0.07 -0.04 2.02 2.30 1xvsB1 PRO 23 HG2 0.12 0.06 0.06 -0.04 2.03 2.23 1xvsB1 PRO 23 HG3 0.03 0.04 0.03 -0.04 2.03 2.10 1xvsB1 PRO 23 HD2 -0.03 0.13 0.11 -0.04 3.68 3.85 1xvsB1 PRO 23 HD3 -0.10 0.16 -0.11 -0.04 3.65 3.56 1xvsB1 GLU 24 H 0.01 0.13 -0.18 -0.55 8.60 8.01 1xvsB1 GLU 24 HA 0.00 0.07 0.29 -0.75 4.29 3.89 1xvsB1 GLU 24 HB2 0.18 -0.01 -0.02 -0.04 2.09 2.21 1xvsB1 GLU 24 HB3 -0.01 0.04 -0.02 -0.04 1.99 1.95 1xvsB1 GLU 24 HG2 0.03 0.01 0.04 -0.04 2.34 2.37 1xvsB1 GLU 24 HG3 0.04 -0.03 0.05 -0.04 2.34 2.37 1xvsB1 TYR 25 H 0.17 0.15 -0.35 -0.55 8.29 7.71 1xvsB1 TYR 25 HA -0.03 0.14 0.77 -0.75 4.56 4.70 1xvsB1 TYR 25 HB2 -0.07 0.02 0.07 -0.04 3.06 3.03 1xvsB1 TYR 25 HB3 -0.04 0.01 0.14 -0.04 2.98 3.06 1xvsB1 TYR 25 HD2 -0.03 -0.05 -0.04 -0.04 7.15 6.99 1xvsB1 TYR 25 HE2 -0.02 -0.02 -0.03 -0.04 6.85 6.75 1xvsB1 GLN 26 H -0.03 0.62 -0.38 -0.55 8.47 8.14 1xvsB1 GLN 26 HA 0.02 -0.02 0.31 -0.75 4.36 3.92 1xvsB1 GLN 26 HB2 0.06 0.04 -0.05 -0.04 2.15 2.16 1xvsB1 GLN 26 HB3 0.15 0.11 0.32 -0.04 2.02 2.56 1xvsB1 GLN 26 HG2 0.06 0.06 -0.03 -0.04 2.40 2.44 1xvsB1 GLN 26 HG3 0.08 -0.07 0.03 -0.04 2.39 2.38 1xvsB1 GLN 26 HE21 0.34 -0.13 0.05 -0.04 6.97 7.18 1xvsB1 GLN 26 HE22 0.15 0.20 0.09 -0.04 7.69 8.09 1xvsB1 ARG 27 H -0.34 0.39 -0.28 -0.55 8.46 7.68 1xvsB1 ARG 27 HA 0.01 0.33 0.96 -0.75 4.34 4.88 1xvsB1 ARG 27 HB2 -0.01 0.13 -0.20 -0.04 1.90 1.78 1xvsB1 ARG 27 HB3 -0.08 -0.06 -0.03 -0.04 1.80 1.59 1xvsB1 ARG 27 HG2 -0.08 -0.10 -0.37 -0.04 1.67 1.08 1xvsB1 ARG 27 HG3 -0.01 0.02 -0.11 -0.04 1.67 1.54 1xvsB1 ARG 27 HD2 -0.07 0.17 -0.04 -0.04 3.22 3.23 1xvsB1 ARG 27 HD3 -0.03 -0.02 -0.08 -0.04 3.22 3.05 1xvsB1 PHE 28 H 0.22 0.84 0.16 -0.55 8.34 9.00 1xvsB1 PHE 28 HA 0.06 0.08 0.85 -0.75 4.62 4.86 1xvsB1 PHE 28 HB2 0.25 0.16 -0.08 -0.04 3.15 3.44 1xvsB1 PHE 28 HB3 0.00 -0.03 -0.13 -0.04 3.06 2.86 1xvsB1 PHE 28 HD2 0.06 0.07 -0.42 -0.04 7.28 6.95 1xvsB1 PHE 28 HE2 0.03 0.09 -0.12 -0.04 7.38 7.35 1xvsB1 PHE 28 HZ 0.03 0.05 -0.01 -0.04 7.32 7.35 1xvsB1 VAL 29 H -0.24 0.22 0.13 -0.55 8.24 7.79 1xvsB1 VAL 29 HA -0.01 0.24 0.97 -0.75 4.13 4.58 1xvsB1 VAL 29 HB -0.21 -0.03 -0.07 -0.04 2.12 1.77 1xvsB1 VAL 29 HG13 -0.05 0.00 -0.22 -0.04 0.97 0.67 1xvsB1 VAL 29 HG23 -0.07 0.02 -0.26 -0.04 0.95 0.60 1xvsB1 PHE 30 H 0.17 0.83 0.46 -0.55 8.34 9.25 1xvsB1 PHE 30 HA 0.11 0.20 0.87 -0.75 4.62 5.05 1xvsB1 PHE 30 HB2 0.12 0.01 -0.02 -0.04 3.15 3.22 1xvsB1 PHE 30 HB3 0.13 0.05 -0.06 -0.04 3.06 3.14 1xvsB1 PHE 30 HD2 0.16 0.08 -0.27 -0.04 7.28 7.21 1xvsB1 PHE 30 HE2 0.11 0.02 -0.36 -0.04 7.38 7.11 1xvsB1 PHE 30 HZ 0.01 -0.01 -0.42 -0.04 7.32 6.86 1xvsB1 ALA 31 H 0.15 0.54 0.40 -0.55 8.40 8.94 1xvsB1 ALA 31 HA 0.01 0.22 1.12 -0.75 4.34 4.93 1xvsB1 ALA 31 HB3 -0.02 -0.01 0.07 -0.04 1.41 1.41 1xvsB1 TYR 32 H -0.34 0.74 0.35 -0.55 8.29 8.49 1xvsB1 TYR 32 HA -0.02 0.22 0.86 -0.75 4.56 4.86 1xvsB1 TYR 32 HB2 -0.08 0.03 -0.06 -0.04 3.06 2.91 1xvsB1 TYR 32 HB3 0.03 0.02 -0.19 -0.04 2.98 2.80 1xvsB1 TYR 32 HD2 -0.09 0.00 -0.38 -0.04 7.15 6.65 1xvsB1 TYR 32 HE2 -0.07 0.06 -0.28 -0.04 6.85 6.51 1xvsB1 LEU 33 H 0.01 0.74 0.34 -0.55 8.37 8.91 1xvsB1 LEU 33 HA -0.16 0.23 1.10 -0.75 4.35 4.76 1xvsB1 LEU 33 HB2 -0.06 -0.04 0.02 -0.04 1.64 1.52 1xvsB1 LEU 33 HB3 -0.04 -0.02 0.23 -0.04 1.64 1.77 1xvsB1 LEU 33 HG -0.07 0.04 -0.34 -0.04 1.64 1.23 1xvsB1 LEU 33 HD13 -0.08 0.02 -0.17 -0.04 0.93 0.67 1xvsB1 LEU 33 HD23 -0.04 -0.02 -0.08 -0.04 0.89 0.71 1xvsB1 ILE 34 H -0.29 0.61 0.31 -0.55 8.25 8.32 1xvsB1 ILE 34 HA -0.03 0.34 0.97 -0.75 4.18 4.72 1xvsB1 ILE 34 HB -0.45 -0.03 0.10 -0.04 1.89 1.47 1xvsB1 ILE 34 HG12 0.12 0.08 -0.09 -0.04 1.49 1.56 1xvsB1 ILE 34 HG13 0.11 -0.12 -0.32 -0.04 1.21 0.85 1xvsB1 ILE 34 HG23 0.32 0.01 -0.22 -0.04 0.93 0.99 1xvsB1 ILE 34 HD13 0.51 -0.00 -0.17 -0.04 0.88 1.18 1xvsB1 THR 35 H 0.02 0.48 0.28 -0.55 8.28 8.51 1xvsB1 THR 35 HA 0.04 0.31 0.96 -0.75 4.39 4.94 1xvsB1 THR 35 HB 0.02 -0.07 0.05 -0.04 4.32 4.28 1xvsB1 THR 35 HG23 0.02 -0.01 -0.25 -0.04 1.22 0.95 1xvsB1 ILE 36 H 0.13 0.76 0.28 -0.55 8.25 8.88 1xvsB1 ILE 36 HA 0.12 0.25 0.93 -0.75 4.18 4.73 1xvsB1 ILE 36 HB 0.16 -0.05 0.16 -0.04 1.89 2.12 1xvsB1 ILE 36 HG12 0.15 0.01 -0.12 -0.04 1.49 1.49 1xvsB1 ILE 36 HG13 0.23 -0.07 -0.37 -0.04 1.21 0.96 1xvsB1 ILE 36 HG23 0.06 0.00 -0.19 -0.04 0.93 0.76 1xvsB1 ILE 36 HD13 -0.02 0.01 -0.13 -0.04 0.88 0.69 1xvsB1 LYS 37 H 0.08 0.75 0.27 -0.55 8.42 8.96 1xvsB1 LYS 37 HA 0.06 0.23 0.98 -0.75 4.32 4.84 1xvsB1 LYS 37 HB2 0.05 -0.11 0.07 -0.04 1.87 1.84 1xvsB1 LYS 37 HB3 0.04 0.07 -0.09 -0.04 1.79 1.77 1xvsB1 LYS 37 HG2 0.04 -0.01 -0.21 -0.04 1.46 1.24 1xvsB1 LYS 37 HG3 0.05 0.05 -0.25 -0.04 1.46 1.27 1xvsB1 LYS 37 HD2 0.03 -0.02 -0.11 -0.04 1.69 1.56 1xvsB1 LYS 37 HD3 0.03 0.01 -0.10 -0.04 1.68 1.58 1xvsB1 LYS 37 HE2 0.02 -0.02 -0.15 -0.04 2.99 2.80 1xvsB1 LYS 37 HE3 0.02 -0.01 -0.11 -0.04 2.99 2.85 1xvsB1 ASN 38 H 0.05 0.63 0.18 -0.55 8.53 8.84 1xvsB1 ASN 38 HA 0.06 0.09 0.85 -0.75 4.76 5.01 1xvsB1 ASN 38 HB2 0.05 0.01 -0.05 -0.04 2.88 2.85 1xvsB1 ASN 38 HB3 0.04 0.19 0.09 -0.04 2.79 3.06 1xvsB1 ASN 38 HD21 0.04 0.63 0.11 -0.04 7.03 7.76 1xvsB1 ASN 38 HD22 0.04 0.27 -0.23 -0.04 7.74 7.78 1xvsB1 LEU 39 H 0.04 0.52 0.30 -0.55 8.37 8.69 1xvsB1 LEU 39 HA 0.02 0.15 0.93 -0.75 4.35 4.70 1xvsB1 LEU 39 HB2 0.02 0.00 0.04 -0.04 1.64 1.67 1xvsB1 LEU 39 HB3 0.02 -0.04 0.19 -0.04 1.64 1.77 1xvsB1 LEU 39 HG 0.04 0.03 -0.15 -0.04 1.64 1.51 1xvsB1 LEU 39 HD13 0.03 -0.02 -0.08 -0.04 0.93 0.82 1xvsB1 LEU 39 HD23 0.02 0.02 -0.08 -0.04 0.89 0.81 1xvsB1 SER 40 H 0.02 0.06 -0.06 -0.55 8.46 7.93 1xvsB1 SER 40 HA -0.01 0.22 0.88 -0.75 4.49 4.82 1xvsB1 SER 40 HB2 -0.04 -0.06 0.22 -0.04 3.95 4.04 1xvsB1 SER 40 HB3 -0.02 -0.04 0.11 -0.04 3.93 3.93 1xvsB1 SER 41 H -0.01 0.13 0.14 -0.55 8.46 8.17 1xvsB1 SER 41 HA 0.00 0.23 0.87 -0.75 4.49 4.84 1xvsB1 SER 41 HB2 -0.00 0.01 0.19 -0.04 3.95 4.11 1xvsB1 SER 41 HB3 -0.00 0.04 0.03 -0.04 3.93 3.95 1xvsB1 GLN 42 H -0.00 0.09 -0.13 -0.55 8.47 7.88 1xvsB1 GLN 42 HA 0.01 0.18 0.81 -0.75 4.36 4.60 1xvsB1 GLN 42 HB2 0.01 0.02 0.11 -0.04 2.15 2.25 1xvsB1 GLN 42 HB3 -0.01 0.03 -0.04 -0.04 2.02 1.97 1xvsB1 GLN 42 HG2 -0.03 -0.12 0.03 -0.04 2.40 2.24 1xvsB1 GLN 42 HG3 0.01 0.13 -0.25 -0.04 2.39 2.24 1xvsB1 GLN 42 HE21 -0.06 0.02 0.03 -0.04 6.97 6.92 1xvsB1 GLN 42 HE22 -0.07 -0.01 0.01 -0.04 7.69 7.58 1xvsB1 THR 43 H 0.01 0.11 0.13 -0.55 8.28 7.99 1xvsB1 THR 43 HA 0.03 0.23 0.92 -0.75 4.39 4.82 1xvsB1 THR 43 HB 0.02 -0.07 0.01 -0.04 4.32 4.23 1xvsB1 THR 43 HG23 0.01 -0.02 0.08 -0.04 1.22 1.25 1xvsB1 VAL 44 H 0.04 0.59 0.33 -0.55 8.24 8.65 1xvsB1 VAL 44 HA 0.09 0.28 1.00 -0.75 4.13 4.75 1xvsB1 VAL 44 HB 0.18 0.14 0.01 -0.04 2.12 2.40 1xvsB1 VAL 44 HG13 0.19 -0.02 -0.16 -0.04 0.97 0.94 1xvsB1 VAL 44 HG23 0.07 -0.00 -0.13 -0.04 0.95 0.85 1xvsB1 GLN 45 H -0.00 0.72 0.27 -0.55 8.47 8.91 1xvsB1 GLN 45 HA -0.07 0.20 1.17 -0.75 4.36 4.91 1xvsB1 GLN 45 HB2 -0.03 -0.11 -0.32 -0.04 2.15 1.66 1xvsB1 GLN 45 HB3 -0.05 0.02 0.00 -0.04 2.02 1.96 1xvsB1 GLN 45 HG2 -0.08 0.01 -0.24 -0.04 2.40 2.05 1xvsB1 GLN 45 HG3 -0.09 0.15 -0.40 -0.04 2.39 2.01 1xvsB1 GLN 45 HE21 -0.04 -0.12 -0.02 -0.04 6.97 6.75 1xvsB1 GLN 45 HE22 -0.07 0.33 -0.00 -0.04 7.69 7.90 1xvsB1 LEU 46 H -0.16 0.61 0.08 -0.55 8.37 8.35 1xvsB1 LEU 46 HA -0.18 0.28 0.45 -0.75 4.35 4.15 1xvsB1 LEU 46 HB2 -0.25 -0.05 -0.06 -0.04 1.64 1.23 1xvsB1 LEU 46 HB3 -0.28 -0.06 0.07 -0.04 1.64 1.32 1xvsB1 LEU 46 HG -0.34 0.06 -0.04 -0.04 1.64 1.28 1xvsB1 LEU 46 HD13 -0.64 -0.04 -0.11 -0.04 0.93 0.11 1xvsB1 LEU 46 HD23 -0.20 0.03 -0.49 -0.04 0.89 0.19 1xvsB1 SER 48 HA -0.01 -0.09 0.49 -0.75 4.49 4.12 1xvsB1 SER 48 HB2 -0.01 0.13 0.16 -0.04 3.95 4.19 1xvsB1 SER 48 HB3 -0.02 -0.16 0.19 -0.04 3.93 3.90 1xvsB1 ARG 49 H 0.03 0.63 0.39 -0.55 8.46 8.96 1xvsB1 ARG 49 HA -0.02 0.20 1.15 -0.75 4.34 4.92 1xvsB1 ARG 49 HB2 -0.28 -0.04 -0.01 -0.04 1.90 1.53 1xvsB1 ARG 49 HB3 0.30 -0.01 0.01 -0.04 1.80 2.06 1xvsB1 ARG 49 HG2 0.47 -0.11 -0.10 -0.04 1.67 1.89 1xvsB1 ARG 49 HG3 0.17 0.31 -0.09 -0.04 1.67 2.02 1xvsB1 ARG 49 HD2 0.14 0.06 -0.08 -0.04 3.22 3.31 1xvsB1 ARG 49 HD3 0.22 0.00 -0.27 -0.04 3.22 3.13 1xvsB1 ARG 50 H -0.46 0.59 0.35 -0.55 8.46 8.40 1xvsB1 ARG 50 HA -0.05 0.21 0.95 -0.75 4.34 4.70 1xvsB1 ARG 50 HB2 -0.08 0.03 -0.10 -0.04 1.90 1.71 1xvsB1 ARG 50 HB3 -0.15 -0.07 0.12 -0.04 1.80 1.67 1xvsB1 ARG 50 HG2 -0.05 0.00 -0.25 -0.04 1.67 1.34 1xvsB1 ARG 50 HG3 -0.01 0.03 0.02 -0.04 1.67 1.67 1xvsB1 ARG 50 HD2 -0.01 -0.02 -0.07 -0.04 3.22 3.07 1xvsB1 ARG 50 HD3 -0.03 -0.01 -0.05 -0.04 3.22 3.09 1xvsB1 TRP 51 H 0.19 0.65 0.42 -0.55 7.97 8.69 1xvsB1 TRP 51 HA -0.06 0.28 1.12 -0.75 4.62 5.20 1xvsB1 TRP 51 HB2 0.01 -0.09 0.18 -0.04 3.23 3.29 1xvsB1 TRP 51 HB3 -0.04 0.07 -0.09 -0.04 3.23 3.12 1xvsB1 TRP 51 HD1 0.10 0.03 -0.13 -0.04 7.22 7.18 1xvsB1 TRP 51 HE1 0.30 -0.03 -0.15 -0.04 10.20 10.28 1xvsB1 TRP 51 HE3 -0.15 0.43 -0.09 -0.04 7.59 7.74 1xvsB1 TRP 51 HZ2 0.26 -0.04 -0.18 -0.04 7.44 7.44 1xvsB1 TRP 51 HZ3 -0.05 0.04 -0.20 -0.04 7.13 6.88 1xvsB1 TRP 51 HH2 0.14 -0.03 -0.19 -0.04 7.19 7.07 1xvsB1 LEU 52 H 0.19 0.88 0.42 -0.55 8.37 9.31 1xvsB1 LEU 52 HA 0.08 0.19 0.94 -0.75 4.35 4.80 1xvsB1 LEU 52 HB2 0.02 -0.06 0.02 -0.04 1.64 1.58 1xvsB1 LEU 52 HB3 0.02 0.05 0.11 -0.04 1.64 1.78 1xvsB1 LEU 52 HG -0.00 0.01 -0.29 -0.04 1.64 1.31 1xvsB1 LEU 52 HD13 0.01 0.01 -0.07 -0.04 0.93 0.85 1xvsB1 LEU 52 HD23 -0.01 -0.02 -0.08 -0.04 0.89 0.75 1xvsB1 ILE 53 H 0.04 0.62 0.33 -0.55 8.25 8.69 1xvsB1 ILE 53 HA -0.08 0.36 1.13 -0.75 4.18 4.84 1xvsB1 ILE 53 HB -0.01 -0.08 0.13 -0.04 1.89 1.89 1xvsB1 ILE 53 HG12 -0.15 -0.05 -0.11 -0.04 1.49 1.13 1xvsB1 ILE 53 HG13 -0.11 0.15 -0.27 -0.04 1.21 0.93 1xvsB1 ILE 53 HG23 -0.08 -0.02 -0.13 -0.04 0.93 0.66 1xvsB1 ILE 53 HD13 0.04 -0.01 -0.17 -0.04 0.88 0.70 1xvsB1 THR 54 H -0.10 0.78 0.25 -0.55 8.28 8.67 1xvsB1 THR 54 HA -0.03 0.27 0.91 -0.75 4.39 4.77 1xvsB1 THR 54 HB -0.07 -0.06 0.07 -0.04 4.32 4.22 1xvsB1 THR 54 HG23 -0.03 0.06 -0.16 -0.04 1.22 1.04 1xvsB1 ASP 55 H -0.02 0.53 0.18 -0.55 8.40 8.55 1xvsB1 ASP 55 HA -0.06 0.21 0.92 -0.75 4.63 4.95 1xvsB1 ASP 55 HB2 0.01 -0.03 0.25 -0.04 2.71 2.89 1xvsB1 ASP 55 HB3 0.01 0.09 0.16 -0.04 2.70 2.92 1xvsB1 ALA 56 H -0.05 0.27 0.25 -0.55 8.40 8.33 1xvsB1 ALA 56 HA -0.07 0.11 0.26 -0.75 4.34 3.89 1xvsB1 ALA 56 HB3 -0.08 0.02 0.09 -0.04 1.41 1.40 1xvsB1 ASP 57 H -0.02 -0.04 -0.41 -0.55 8.40 7.39 1xvsB1 ASP 57 HA -0.02 0.26 0.88 -0.75 4.63 4.99 1xvsB1 ASP 57 HB2 -0.00 -0.07 0.01 -0.04 2.71 2.60 1xvsB1 ASP 57 HB3 -0.00 0.05 0.15 -0.04 2.70 2.85 1xvsB1 GLY 58 H -0.03 0.64 -0.26 -0.55 8.43 8.24 1xvsB1 GLY 58 HA2 -0.02 0.06 0.21 -0.51 4.01 3.75 1xvsB1 GLY 58 HA3 -0.02 0.16 0.31 -0.51 4.01 3.95 1xvsB1 LYS 59 H -0.01 -0.07 -0.31 -0.55 8.42 7.48 1xvsB1 LYS 59 HA 0.00 0.12 0.61 -0.75 4.32 4.29 1xvsB1 LYS 59 HB2 0.01 0.03 0.05 -0.04 1.87 1.91 1xvsB1 LYS 59 HB3 0.01 -0.14 0.12 -0.04 1.79 1.74 1xvsB1 LYS 59 HG2 0.01 0.08 -0.25 -0.04 1.46 1.26 1xvsB1 LYS 59 HG3 0.01 0.03 0.03 -0.04 1.46 1.49 1xvsB1 LYS 59 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.63 1xvsB1 LYS 59 HD3 0.02 0.03 -0.00 -0.04 1.68 1.69 1xvsB1 LYS 59 HE2 0.02 0.03 0.01 -0.04 2.99 3.01 1xvsB1 LYS 59 HE3 0.02 -0.10 0.02 -0.04 2.99 2.89 1xvsB1 GLN 60 H 0.00 0.15 0.28 -0.55 8.47 8.36 1xvsB1 GLN 60 HA -0.00 0.39 0.88 -0.75 4.36 4.87 1xvsB1 GLN 60 HB2 0.00 -0.06 0.14 -0.04 2.15 2.20 1xvsB1 GLN 60 HB3 0.01 0.01 -0.06 -0.04 2.02 1.93 1xvsB1 GLN 60 HG2 -0.01 0.03 -0.13 -0.04 2.40 2.25 1xvsB1 GLN 60 HG3 -0.01 0.10 -0.11 -0.04 2.39 2.33 1xvsB1 GLN 60 HE21 -0.00 -0.03 -0.01 -0.04 6.97 6.88 1xvsB1 GLN 60 HE22 -0.00 -0.03 0.01 -0.04 7.69 7.64 1xvsB1 THR 61 H 0.01 0.63 0.45 -0.55 8.28 8.82 1xvsB1 THR 61 HA 0.03 0.07 0.81 -0.75 4.39 4.55 1xvsB1 THR 61 HB 0.02 -0.02 -0.22 -0.04 4.32 4.06 1xvsB1 THR 61 HG23 0.03 0.00 -0.06 -0.04 1.22 1.15 1xvsB1 VAL 62 H 0.04 0.18 0.22 -0.55 8.24 8.14 1xvsB1 VAL 62 HA 0.08 0.43 1.16 -0.75 4.13 5.05 1xvsB1 VAL 62 HB 0.04 -0.06 0.12 -0.04 2.12 2.18 1xvsB1 VAL 62 HG13 0.05 0.02 -0.10 -0.04 0.97 0.89 1xvsB1 VAL 62 HG23 0.03 -0.01 -0.11 -0.04 0.95 0.82 1xvsB1 VAL 63 H 0.18 0.55 0.34 -0.55 8.24 8.77 1xvsB1 VAL 63 HA 0.11 0.11 0.95 -0.75 4.13 4.56 1xvsB1 VAL 63 HB 0.21 -0.01 0.06 -0.04 2.12 2.34 1xvsB1 VAL 63 HG13 0.20 0.00 -0.09 -0.04 0.97 1.05 1xvsB1 VAL 63 HG23 0.08 -0.02 -0.25 -0.04 0.95 0.72 1xvsB1 GLU 64 H 0.10 0.26 0.26 -0.55 8.60 8.68 1xvsB1 GLU 64 HA 0.12 0.25 0.88 -0.75 4.29 4.79 1xvsB1 GLU 64 HB2 0.02 0.07 0.29 -0.04 2.09 2.43 1xvsB1 GLU 64 HB3 0.04 -0.03 0.08 -0.04 1.99 2.04 1xvsB1 GLU 64 HG2 0.05 -0.07 -0.13 -0.04 2.34 2.15 1xvsB1 GLU 64 HG3 0.04 -0.01 -0.09 -0.04 2.34 2.24 1xvsB1 GLY 65 H 0.04 0.56 0.41 -0.55 8.43 8.89 1xvsB1 GLY 65 HA2 0.03 -0.02 0.43 -0.51 4.01 3.94 1xvsB1 GLY 65 HA3 0.06 0.09 0.50 -0.51 4.01 4.15 1xvsB1 ASP 66 H 0.02 0.11 0.22 -0.55 8.40 8.20 1xvsB1 ASP 66 HA -0.01 0.14 0.77 -0.75 4.63 4.78 1xvsB1 ASP 66 HB2 -0.01 -0.05 0.08 -0.04 2.71 2.69 1xvsB1 ASP 66 HB3 -0.02 0.05 -0.01 -0.04 2.70 2.67 1xvsB1 GLY 67 H -0.04 0.20 0.28 -0.55 8.43 8.32 1xvsB1 GLY 67 HA2 -0.10 0.22 0.46 -0.51 4.01 4.08 1xvsB1 GLY 67 HA3 -0.06 -0.05 0.32 -0.51 4.01 3.71 1xvsB1 VAL 68 H -0.18 0.62 0.28 -0.55 8.24 8.41 1xvsB1 VAL 68 HA -0.07 0.14 0.56 -0.75 4.13 4.00 1xvsB1 VAL 68 HB -1.28 -0.02 -0.11 -0.04 2.12 0.67 1xvsB1 VAL 68 HG13 -0.03 0.02 -0.20 -0.04 0.97 0.72 1xvsB1 VAL 68 HG23 -0.34 0.01 -0.00 -0.04 0.95 0.58 1xvsB1 VAL 69 H -0.02 0.19 0.04 -0.55 8.24 7.90 1xvsB1 VAL 69 HA 0.02 0.03 0.33 -0.75 4.13 3.76 1xvsB1 VAL 69 HB 0.05 -0.00 0.25 -0.04 2.12 2.38 1xvsB1 VAL 69 HG13 0.14 -0.01 0.05 -0.04 0.97 1.11 1xvsB1 VAL 69 HG23 0.03 -0.01 -0.14 -0.04 0.95 0.79 1xvsB1 GLY 70 H -0.02 0.09 -0.50 -0.55 8.43 7.45 1xvsB1 GLY 70 HA2 -0.01 0.00 0.20 -0.51 4.01 3.70 1xvsB1 GLY 70 HA3 -0.00 0.13 0.44 -0.51 4.01 4.07 1xvsB1 GLU 71 H -0.07 0.38 -0.21 -0.55 8.60 8.15 1xvsB1 GLU 71 HA -0.06 0.18 0.87 -0.75 4.29 4.53 1xvsB1 GLU 71 HB2 -0.15 0.00 -0.07 -0.04 2.09 1.83 1xvsB1 GLU 71 HB3 -0.07 -0.04 -0.02 -0.04 1.99 1.81 1xvsB1 GLU 71 HG2 -0.01 -0.05 -0.49 -0.04 2.34 1.75 1xvsB1 GLU 71 HG3 0.01 0.17 -0.09 -0.04 2.34 2.39 1xvsB1 GLN 72 H -0.09 0.15 0.07 -0.55 8.47 8.04 1xvsB1 GLN 72 HA -0.17 0.30 0.99 -0.75 4.36 4.73 1xvsB1 GLN 72 HB2 -0.08 -0.10 0.19 -0.04 2.15 2.11 1xvsB1 GLN 72 HB3 -0.10 0.28 0.14 -0.04 2.02 2.30 1xvsB1 GLN 72 HG2 -0.08 -0.03 0.15 -0.04 2.40 2.39 1xvsB1 GLN 72 HG3 -0.06 -0.10 -0.25 -0.04 2.39 1.93 1xvsB1 GLN 72 HE21 -0.04 -0.01 -0.03 -0.04 6.97 6.85 1xvsB1 GLN 72 HE22 -0.05 -0.08 0.05 -0.04 7.69 7.57 1xvsB1 PRO 73 HA -0.22 -0.01 0.39 -0.51 4.44 4.09 1xvsB1 PRO 73 HB2 -0.54 0.05 -0.13 -0.04 2.28 1.61 1xvsB1 PRO 73 HB3 -1.10 0.01 0.02 -0.04 2.02 0.91 1xvsB1 PRO 73 HG2 -0.44 -0.02 0.05 -0.04 2.03 1.57 1xvsB1 PRO 73 HG3 -1.13 0.02 -0.04 -0.04 2.03 0.85 1xvsB1 PRO 73 HD2 -0.35 0.20 0.07 -0.04 3.68 3.57 1xvsB1 PRO 73 HD3 -0.49 0.06 -0.18 -0.04 3.65 3.00 1xvsB1 ARG 74 H -0.09 0.11 0.22 -0.55 8.46 8.14 1xvsB1 ARG 74 HA -0.06 0.25 0.83 -0.75 4.34 4.61 1xvsB1 ARG 74 HB2 -0.04 0.05 0.08 -0.04 1.90 1.95 1xvsB1 ARG 74 HB3 -0.03 -0.07 0.16 -0.04 1.80 1.82 1xvsB1 ARG 74 HG2 -0.01 -0.09 -0.10 -0.04 1.67 1.43 1xvsB1 ARG 74 HG3 -0.01 0.12 -0.11 -0.04 1.67 1.63 1xvsB1 ARG 74 HD2 -0.03 0.05 -0.07 -0.04 3.22 3.13 1xvsB1 ARG 74 HD3 -0.01 -0.06 -0.05 -0.04 3.22 3.06 1xvsB1 ILE 75 H -0.01 0.90 0.30 -0.55 8.25 8.89 1xvsB1 ILE 75 HA 0.02 0.20 0.86 -0.75 4.18 4.51 1xvsB1 ILE 75 HB 0.03 -0.04 0.01 -0.04 1.89 1.84 1xvsB1 ILE 75 HG12 -0.06 0.11 -0.28 -0.04 1.49 1.22 1xvsB1 ILE 75 HG13 0.03 -0.02 -0.21 -0.04 1.21 0.96 1xvsB1 ILE 75 HG23 0.06 0.05 -0.28 -0.04 0.93 0.72 1xvsB1 ILE 75 HD13 0.02 0.01 -0.43 -0.04 0.88 0.43 1xvsB1 LYS 76 H 0.02 0.16 0.10 -0.55 8.42 8.14 1xvsB1 LYS 76 HA 0.02 0.02 0.61 -0.75 4.32 4.22 1xvsB1 LYS 76 HB2 0.02 0.02 0.00 -0.04 1.87 1.87 1xvsB1 LYS 76 HB3 0.02 0.01 0.05 -0.04 1.79 1.82 1xvsB1 LYS 76 HG2 0.01 -0.02 -0.03 -0.04 1.46 1.38 1xvsB1 LYS 76 HG3 0.02 0.03 -0.01 -0.04 1.46 1.46 1xvsB1 LYS 76 HD2 0.01 0.01 0.00 -0.04 1.69 1.67 1xvsB1 LYS 76 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.64 1xvsB1 LYS 76 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 1xvsB1 LYS 76 HE3 0.02 0.01 0.02 -0.04 2.99 2.99 1xvsB1 ALA 77 H 0.02 0.04 -0.02 -0.55 8.40 7.89 1xvsB1 ALA 77 HA 0.02 0.07 0.23 -0.75 4.34 3.91 1xvsB1 ALA 77 HB3 0.01 0.00 -0.04 -0.04 1.41 1.35 1xvsB1 ASN 78 H 0.02 0.57 0.31 -0.55 8.53 8.89 1xvsB1 ASN 78 HA 0.02 0.10 0.43 -0.75 4.76 4.56 1xvsB1 ASN 78 HB2 0.02 0.11 -0.14 -0.04 2.88 2.82 1xvsB1 ASN 78 HB3 0.02 -0.07 0.22 -0.04 2.79 2.92 1xvsB1 ASN 78 HD21 0.01 -0.02 -0.03 -0.04 7.03 6.95 1xvsB1 ASN 78 HD22 0.01 -0.02 -0.06 -0.04 7.74 7.63 1xvsB1 ASP 79 H 0.03 0.56 -0.39 -0.55 8.40 8.05 1xvsB1 ASP 79 HA 0.03 0.12 0.85 -0.75 4.63 4.87 1xvsB1 ASP 79 HB2 0.04 0.13 -0.00 -0.04 2.71 2.84 1xvsB1 ASP 79 HB3 0.05 -0.01 0.09 -0.04 2.70 2.78 1xvsB1 GLU 80 H 0.05 0.21 0.20 -0.55 8.60 8.52 1xvsB1 GLU 80 HA 0.08 0.28 1.06 -0.75 4.29 4.95 1xvsB1 GLU 80 HB2 0.05 0.06 -0.07 -0.04 2.09 2.09 1xvsB1 GLU 80 HB3 0.04 0.00 -0.35 -0.04 1.99 1.64 1xvsB1 GLU 80 HG2 0.03 -0.04 -0.04 -0.04 2.34 2.25 1xvsB1 GLU 80 HG3 0.02 -0.02 -0.21 -0.04 2.34 2.09 1xvsB1 TYR 81 H 0.17 0.66 0.35 -0.55 8.29 8.93 1xvsB1 TYR 81 HA 0.03 0.14 0.77 -0.75 4.56 4.75 1xvsB1 TYR 81 HB2 0.01 0.02 -0.04 -0.04 3.06 3.01 1xvsB1 TYR 81 HB3 0.02 -0.02 0.10 -0.04 2.98 3.04 1xvsB1 TYR 81 HD2 0.06 -0.01 -0.08 -0.04 7.15 7.08 1xvsB1 TYR 81 HE2 0.00 -0.03 -0.10 -0.04 6.85 6.68 1xvsB1 THR 82 H -0.52 0.19 0.13 -0.55 8.28 7.53 1xvsB1 THR 82 HA -0.07 0.44 1.16 -0.75 4.39 5.17 1xvsB1 THR 82 HB -0.14 -0.05 0.05 -0.04 4.32 4.13 1xvsB1 THR 82 HG23 -0.07 -0.00 -0.21 -0.04 1.22 0.90 1xvsB1 TYR 83 H -0.09 0.60 0.36 -0.55 8.29 8.61 1xvsB1 TYR 83 HA -0.10 0.11 0.68 -0.75 4.56 4.49 1xvsB1 TYR 83 HB2 0.06 0.02 0.11 -0.04 3.06 3.21 1xvsB1 TYR 83 HB3 0.10 0.04 -0.20 -0.04 2.98 2.88 1xvsB1 TYR 83 HD2 0.17 0.09 -0.25 -0.04 7.15 7.12 1xvsB1 TYR 83 HE2 0.31 -0.00 -0.18 -0.04 6.85 6.94 1xvsB1 SER 84 H 0.07 0.21 0.23 -0.55 8.46 8.43 1xvsB1 SER 84 HA -0.33 0.28 1.00 -0.75 4.49 4.69 1xvsB1 SER 84 HB2 -0.16 0.05 0.17 -0.04 3.95 3.96 1xvsB1 SER 84 HB3 -0.12 -0.05 0.08 -0.04 3.93 3.80 1xvsB1 SER 85 H -0.67 0.54 0.37 -0.55 8.46 8.15 1xvsB1 SER 85 HA -0.14 0.10 0.43 -0.75 4.49 4.12 1xvsB1 SER 85 HB2 0.10 0.12 -0.09 -0.04 3.95 4.03 1xvsB1 SER 85 HB3 -0.57 0.01 -0.05 -0.04 3.93 3.27 1xvsB1 GLY 86 H -0.17 0.36 0.23 -0.55 8.43 8.31 1xvsB1 GLY 86 HA2 -0.03 0.13 1.01 -0.51 4.01 4.62 1xvsB1 GLY 86 HA3 -0.04 0.00 0.18 -0.51 4.01 3.64 1xvsB1 THR 87 H 0.18 0.77 0.35 -0.55 8.28 9.03 1xvsB1 THR 87 HA 0.09 0.07 0.50 -0.75 4.39 4.29 1xvsB1 THR 87 HB 0.04 0.08 0.06 -0.04 4.32 4.46 1xvsB1 THR 87 HG23 0.16 -0.03 -0.35 -0.04 1.22 0.96 1xvsB1 ALA 88 H 0.10 0.23 0.16 -0.55 8.40 8.34 1xvsB1 ALA 88 HA 0.18 0.20 0.94 -0.75 4.34 4.90 1xvsB1 ALA 88 HB3 0.06 0.01 -0.05 -0.04 1.41 1.39 1xvsB1 LEU 89 H 0.34 0.87 0.36 -0.55 8.37 9.38 1xvsB1 LEU 89 HA 0.14 0.16 0.89 -0.75 4.35 4.79 1xvsB1 LEU 89 HB2 0.29 0.13 0.03 -0.04 1.64 2.05 1xvsB1 LEU 89 HB3 0.11 -0.11 0.14 -0.04 1.64 1.73 1xvsB1 LEU 89 HG 0.25 -0.01 -0.33 -0.04 1.64 1.51 1xvsB1 LEU 89 HD13 -0.17 0.01 -0.32 -0.04 0.93 0.41 1xvsB1 LEU 89 HD23 0.00 0.03 -0.23 -0.04 0.89 0.66 1xvsB1 ASP 90 H 0.12 0.11 0.18 -0.55 8.40 8.25 1xvsB1 ASP 90 HA 0.19 0.48 0.92 -0.75 4.63 5.47 1xvsB1 ASP 90 HB2 0.08 -0.11 0.09 -0.04 2.71 2.73 1xvsB1 ASP 90 HB3 0.10 0.05 0.22 -0.04 2.70 3.03 1xvsB1 THR 91 H 0.22 0.21 -0.25 -0.55 8.28 7.91 1xvsB1 THR 91 HA -0.01 0.24 0.75 -0.75 4.39 4.62 1xvsB1 THR 91 HB -0.09 0.07 0.15 -0.04 4.32 4.41 1xvsB1 THR 91 HG23 0.01 -0.01 -0.11 -0.04 1.22 1.07 1xvsB1 PRO 92 HA -0.58 0.05 0.39 -0.51 4.44 3.79 1xvsB1 PRO 92 HB2 -0.38 0.03 0.10 -0.04 2.28 2.00 1xvsB1 PRO 92 HB3 -1.09 0.03 0.08 -0.04 2.02 1.00 1xvsB1 PRO 92 HG2 -0.28 0.05 0.08 -0.04 2.03 1.84 1xvsB1 PRO 92 HG3 -0.33 0.07 0.07 -0.04 2.03 1.81 1xvsB1 PRO 92 HD2 -0.26 0.10 0.25 -0.04 3.68 3.74 1xvsB1 PRO 92 HD3 -0.70 0.20 0.14 -0.04 3.65 3.24 1xvsB1 VAL 93 H -0.16 0.13 -0.41 -0.55 8.24 7.25 1xvsB1 VAL 93 HA -0.20 0.39 0.93 -0.75 4.13 4.50 1xvsB1 VAL 93 HB -0.14 -0.09 0.00 -0.04 2.12 1.84 1xvsB1 VAL 93 HG13 -0.14 0.03 -0.03 -0.04 0.97 0.78 1xvsB1 VAL 93 HG23 -0.18 -0.02 -0.16 -0.04 0.95 0.55 1xvsB1 GLY 94 H -0.28 0.68 0.33 -0.55 8.43 8.61 1xvsB1 GLY 94 HA2 -0.13 0.02 0.10 -0.51 4.01 3.50 1xvsB1 GLY 94 HA3 -0.16 0.04 0.61 -0.51 4.01 3.99 1xvsB1 VAL 95 H -0.16 0.75 0.29 -0.55 8.24 8.57 1xvsB1 VAL 95 HA -0.23 0.36 0.79 -0.75 4.13 4.30 1xvsB1 VAL 95 HB -0.11 -0.01 0.05 -0.04 2.12 2.00 1xvsB1 VAL 95 HG13 -0.14 0.03 -0.03 -0.04 0.97 0.80 1xvsB1 VAL 95 HG23 -0.10 -0.03 -0.31 -0.04 0.95 0.47 1xvsB1 GLN 97 HA 0.06 0.01 -0.01 -0.75 4.36 3.67 1xvsB1 GLN 97 HB2 -0.02 0.12 0.12 -0.04 2.15 2.33 1xvsB1 GLN 97 HB3 -0.04 -0.15 0.03 -0.04 2.02 1.82 1xvsB1 GLN 97 HG2 -0.01 0.14 0.02 -0.04 2.40 2.50 1xvsB1 GLN 97 HG3 -0.02 -0.03 -0.17 -0.04 2.39 2.12 1xvsB1 GLN 97 HE21 -0.04 -0.02 -0.06 -0.04 6.97 6.81 1xvsB1 GLN 97 HE22 -0.06 0.02 -0.16 -0.04 7.69 7.46 1xvsB1 GLY 98 H -0.12 0.69 0.37 -0.55 8.43 8.83 1xvsB1 GLY 98 HA2 -0.18 -0.02 0.52 -0.51 4.01 3.82 1xvsB1 GLY 98 HA3 -0.55 0.17 0.70 -0.51 4.01 3.82 1xvsB1 GLN 99 H -0.55 0.65 0.42 -0.55 8.47 8.44 1xvsB1 GLN 99 HA -0.36 0.14 0.97 -0.75 4.36 4.35 1xvsB1 GLN 99 HB2 -0.14 0.08 0.03 -0.04 2.15 2.08 1xvsB1 GLN 99 HB3 -0.15 0.01 0.10 -0.04 2.02 1.93 1xvsB1 GLN 99 HG2 -0.12 -0.01 -0.08 -0.04 2.40 2.14 1xvsB1 GLN 99 HG3 -0.09 -0.02 -0.11 -0.04 2.39 2.13 1xvsB1 GLN 99 HE21 -0.10 0.02 -0.15 -0.04 6.97 6.70 1xvsB1 GLN 99 HE22 -0.11 0.11 -0.30 -0.04 7.69 7.35 1xvsB1 TYR 100 H -0.23 0.45 0.28 -0.55 8.29 8.24 1xvsB1 TYR 100 HA -0.18 0.27 0.93 -0.75 4.56 4.82 1xvsB1 TYR 100 HB2 -0.11 -0.09 0.11 -0.04 3.06 2.92 1xvsB1 TYR 100 HB3 -0.12 0.15 0.08 -0.04 2.98 3.05 1xvsB1 TYR 100 HD2 -0.06 0.08 -0.03 -0.04 7.15 7.10 1xvsB1 TYR 100 HE2 0.16 -0.02 -0.14 -0.04 6.85 6.80 1xvsB1 LEU 101 H -0.01 0.70 0.15 -0.55 8.37 8.66 1xvsB1 LEU 101 HA -0.12 0.14 0.72 -0.75 4.35 4.33 1xvsB1 LEU 101 HB2 -0.06 -0.07 -0.04 -0.04 1.64 1.43 1xvsB1 LEU 101 HB3 -0.07 0.12 0.13 -0.04 1.64 1.78 1xvsB1 LEU 101 HG -0.08 -0.02 -0.06 -0.04 1.64 1.44 1xvsB1 LEU 101 HD13 -0.04 -0.02 -0.06 -0.04 0.93 0.77 1xvsB1 LEU 101 HD23 -0.07 0.02 -0.06 -0.04 0.89 0.73 1xvsB1 ILE 103 HA 0.04 0.03 0.27 -0.75 4.18 3.76 1xvsB1 ILE 103 HB 0.03 -0.05 -0.15 -0.04 1.89 1.68 1xvsB1 ILE 103 HG12 -0.05 0.04 0.06 -0.04 1.49 1.51 1xvsB1 ILE 103 HG13 -0.01 -0.11 0.12 -0.04 1.21 1.17 1xvsB1 ILE 103 HG23 -0.02 -0.03 -0.24 -0.04 0.93 0.61 1xvsB1 ILE 103 HD13 -0.01 -0.00 -0.08 -0.04 0.88 0.76 1xvsB1 ASP 104 H 0.21 0.63 0.21 -0.55 8.40 8.90 1xvsB1 ASP 104 HA 0.20 0.26 0.92 -0.75 4.63 5.25 1xvsB1 ASP 104 HB2 0.02 -0.13 0.21 -0.04 2.71 2.77 1xvsB1 ASP 104 HB3 0.06 0.09 0.10 -0.04 2.70 2.91 1xvsB1 GLU 105 H 0.03 0.10 0.17 -0.55 8.60 8.35 1xvsB1 GLU 105 HA 0.03 0.22 0.25 -0.75 4.29 4.03 1xvsB1 GLU 105 HB2 0.01 -0.06 0.18 -0.04 2.09 2.18 1xvsB1 GLU 105 HB3 0.01 0.02 -0.02 -0.04 1.99 1.95 1xvsB1 GLU 105 HG2 0.01 0.03 0.12 -0.04 2.34 2.46 1xvsB1 GLU 105 HG3 0.02 0.20 0.19 -0.04 2.34 2.71 1xvsB1 GLN 106 H 0.02 0.01 -0.15 -0.55 8.47 7.81 1xvsB1 GLN 106 HA 0.01 0.14 0.63 -0.75 4.36 4.38 1xvsB1 GLN 106 HB2 0.01 -0.07 0.07 -0.04 2.15 2.12 1xvsB1 GLN 106 HB3 0.02 -0.04 -0.19 -0.04 2.02 1.77 1xvsB1 GLN 106 HG2 0.00 0.01 0.01 -0.04 2.40 2.38 1xvsB1 GLN 106 HG3 0.01 0.04 0.09 -0.04 2.39 2.48 1xvsB1 GLN 106 HE21 0.00 0.00 -0.00 -0.04 6.97 6.93 1xvsB1 GLN 106 HE22 0.00 0.00 0.02 -0.04 7.69 7.67 1xvsB1 GLY 107 H 0.03 0.44 -0.63 -0.55 8.43 7.73 1xvsB1 GLY 107 HA2 0.02 0.15 0.17 -0.51 4.01 3.84 1xvsB1 GLY 107 HA3 0.02 0.06 0.31 -0.51 4.01 3.89 1xvsB1 GLU 108 H 0.05 -0.07 -0.30 -0.55 8.60 7.73 1xvsB1 GLU 108 HA 0.04 0.15 0.83 -0.75 4.29 4.56 1xvsB1 GLU 108 HB2 0.04 -0.04 -0.01 -0.04 2.09 2.04 1xvsB1 GLU 108 HB3 0.08 -0.03 -0.04 -0.04 1.99 1.96 1xvsB1 GLU 108 HG2 0.04 0.00 -0.02 -0.04 2.34 2.32 1xvsB1 GLU 108 HG3 0.05 0.04 0.09 -0.04 2.34 2.48 1xvsB1 SER 109 H 0.05 0.12 0.17 -0.55 8.46 8.25 1xvsB1 SER 109 HA 0.02 0.17 0.53 -0.75 4.49 4.46 1xvsB1 SER 109 HB2 0.03 -0.05 0.07 -0.04 3.95 3.96 1xvsB1 SER 109 HB3 0.01 0.00 -0.17 -0.04 3.93 3.73 1xvsB1 PHE 110 H -0.14 0.38 0.26 -0.55 8.34 8.28 1xvsB1 PHE 110 HA -0.00 0.00 0.54 -0.75 4.62 4.41 1xvsB1 PHE 110 HB2 0.00 -0.01 0.07 -0.04 3.15 3.18 1xvsB1 PHE 110 HB3 -0.00 0.06 -0.25 -0.04 3.06 2.84 1xvsB1 PHE 110 HD2 0.00 0.04 -0.22 -0.04 7.28 7.06 1xvsB1 PHE 110 HE2 0.01 0.05 -0.28 -0.04 7.38 7.12 1xvsB1 PHE 110 HZ 0.01 -0.03 -0.16 -0.04 7.32 7.09 1xvsB1 THR 111 H 0.10 0.11 0.15 -0.55 8.28 8.09 1xvsB1 THR 111 HA -0.08 0.31 0.90 -0.75 4.39 4.77 1xvsB1 THR 111 HB 0.02 -0.05 0.11 -0.04 4.32 4.36 1xvsB1 THR 111 HG23 -0.04 0.00 -0.19 -0.04 1.22 0.95 1xvsB1 VAL 112 H -0.04 0.84 0.38 -0.55 8.24 8.87 1xvsB1 VAL 112 HA 0.10 0.10 0.74 -0.75 4.13 4.32 1xvsB1 VAL 112 HB 0.10 -0.04 0.15 -0.04 2.12 2.28 1xvsB1 VAL 112 HG13 0.10 0.00 -0.15 -0.04 0.97 0.89 1xvsB1 VAL 112 HG23 0.15 0.01 -0.09 -0.04 0.95 0.98 1xvsB1 GLU 113 H 0.02 0.14 0.16 -0.55 8.60 8.37 1xvsB1 GLU 113 HA -0.09 0.17 0.73 -0.75 4.29 4.34 1xvsB1 GLU 113 HB2 -0.00 -0.05 0.15 -0.04 2.09 2.15 1xvsB1 GLU 113 HB3 -0.03 0.06 -0.03 -0.04 1.99 1.95 1xvsB1 GLU 113 HG2 -0.01 -0.02 -0.08 -0.04 2.34 2.19 1xvsB1 GLU 113 HG3 -0.01 -0.02 -0.00 -0.04 2.34 2.27 1xvsB1 ILE 114 H -0.19 0.89 0.32 -0.55 8.25 8.71 1xvsB1 ILE 114 HA -0.01 0.10 0.76 -0.75 4.18 4.27 1xvsB1 ILE 114 HB -0.30 -0.08 -0.04 -0.04 1.89 1.43 1xvsB1 ILE 114 HG12 -0.80 -0.05 -0.42 -0.04 1.49 0.17 1xvsB1 ILE 114 HG13 -1.11 0.01 -0.25 -0.04 1.21 -0.18 1xvsB1 ILE 114 HG23 0.32 0.04 -0.13 -0.04 0.93 1.12 1xvsB1 ILE 114 HD13 -0.52 0.00 -0.25 -0.04 0.88 0.07 1xvsB1 GLU 115 H 0.06 0.14 -0.01 -0.55 8.60 8.25 1xvsB1 GLU 115 HA 0.02 0.11 0.69 -0.75 4.29 4.36 1xvsB1 GLU 115 HB2 0.08 -0.00 -0.01 -0.04 2.09 2.11 1xvsB1 GLU 115 HB3 0.05 0.05 0.04 -0.04 1.99 2.09 1xvsB1 GLU 115 HG2 0.04 0.01 0.02 -0.04 2.34 2.37 1xvsB1 GLU 115 HG3 0.03 -0.01 0.03 -0.04 2.34 2.35 1xvsB1 PRO 116 HA -0.10 0.10 0.36 -0.51 4.44 4.30 1xvsB1 PRO 116 HB2 -0.01 -0.02 0.06 -0.04 2.28 2.26 1xvsB1 PRO 116 HB3 -0.06 0.03 0.07 -0.04 2.02 2.02 1xvsB1 PRO 116 HG2 -0.01 -0.00 0.08 -0.04 2.03 2.06 1xvsB1 PRO 116 HG3 -0.03 0.07 0.09 -0.04 2.03 2.13 1xvsB1 PRO 116 HD2 0.02 0.06 0.18 -0.04 3.68 3.90 1xvsB1 PRO 116 HD3 0.00 0.14 0.27 -0.04 3.65 4.02 1xvsB1 PHE 117 H -0.48 0.24 0.29 -0.55 8.34 7.84 1xvsB1 PHE 117 HA -0.01 0.10 0.45 -0.75 4.62 4.40 1xvsB1 PHE 117 HB2 -0.01 -0.02 0.12 -0.04 3.15 3.19 1xvsB1 PHE 117 HB3 0.01 0.09 0.03 -0.04 3.06 3.15 1xvsB1 PHE 117 HD2 -0.02 0.19 -0.24 -0.04 7.28 7.18 1xvsB1 PHE 117 HE2 -0.00 -0.03 -0.19 -0.04 7.38 7.11 1xvsB1 PHE 117 HZ -0.56 -0.03 -0.19 -0.04 7.32 6.51 1xvsB1 ARG 118 H 0.13 0.17 0.15 -0.55 8.46 8.36 1xvsB1 ARG 118 HA -0.11 0.30 0.89 -0.75 4.34 4.67 1xvsB1 ARG 118 HB2 0.03 -0.04 0.02 -0.04 1.90 1.87 1xvsB1 ARG 118 HB3 -0.05 0.07 -0.01 -0.04 1.80 1.77 1xvsB1 ARG 118 HG2 -0.03 -0.01 -0.22 -0.04 1.67 1.37 1xvsB1 ARG 118 HG3 0.02 -0.01 -0.01 -0.04 1.67 1.64 1xvsB1 ARG 118 HD2 -0.05 0.03 -0.06 -0.04 3.22 3.09 1xvsB1 ARG 118 HD3 -0.03 -0.00 -0.09 -0.04 3.22 3.05 1xvsB1 LEU 119 H -0.20 0.84 0.37 -0.55 8.37 8.83 1xvsB1 LEU 119 HA -0.11 0.14 0.73 -0.75 4.35 4.35 1xvsB1 LEU 119 HB2 -0.63 -0.09 -0.13 -0.04 1.64 0.75 1xvsB1 LEU 119 HB3 -1.14 -0.01 -0.20 -0.04 1.64 0.25 1xvsB1 LEU 119 HG -0.23 0.03 -0.28 -0.04 1.64 1.12 1xvsB1 LEU 119 HD13 -0.29 -0.00 -0.24 -0.04 0.93 0.36 1xvsB1 LEU 119 HD23 0.05 0.01 -0.22 -0.04 0.89 0.69 1xvsB1 ALA 120 H 0.05 0.25 0.02 -0.55 8.40 8.18 1xvsB1 ALA 120 HA -0.03 0.23 1.06 -0.75 4.34 4.84 1xvsB1 ALA 120 HB3 0.04 0.01 -0.15 -0.04 1.41 1.27 1xvsB1 VAL 121 H 0.08 0.79 0.29 -0.55 8.24 8.85 1xvsB1 VAL 121 HA -0.26 -0.02 0.61 -0.75 4.13 3.71 1xvsB1 VAL 121 HB -0.24 0.13 0.26 -0.04 2.12 2.22 1xvsB1 VAL 121 HG13 -0.10 0.04 -0.12 -0.04 0.97 0.76 1xvsB1 VAL 121 HG23 -0.75 -0.02 0.10 -0.04 0.95 0.25 1xvsB1 PRO 122 HA 0.05 0.06 0.30 -0.51 4.44 4.33 1xvsB1 PRO 122 HB2 0.04 0.01 0.11 -0.04 2.28 2.40 1xvsB1 PRO 122 HB3 0.04 0.01 0.13 -0.04 2.02 2.16 1xvsB1 PRO 122 HG2 0.14 0.03 0.14 -0.04 2.03 2.30 1xvsB1 PRO 122 HG3 0.14 0.05 0.16 -0.04 2.03 2.34 1xvsB1 PRO 122 HD2 -0.03 0.10 0.21 -0.04 3.68 3.92 1xvsB1 PRO 122 HD3 -0.04 0.06 0.30 -0.04 3.65 3.93 1xvsB1 HIS 123 H -0.22 0.08 0.07 -0.55 8.41 7.79 1xvsB1 HIS 123 HA -0.01 0.12 0.52 -0.75 4.63 4.51 1xvsB1 HIS 123 HB2 -0.02 -0.04 0.15 -0.04 3.26 3.31 1xvsB1 HIS 123 HB3 -0.03 0.12 -0.14 -0.04 3.20 3.11 1xvsB1 HIS 123 HD2 -0.01 -0.03 0.09 -0.04 6.97 6.97 1xvsB1 HIS 123 HE1 -0.00 -0.01 -0.08 -0.04 7.75 7.62 1xvsB1 VAL 124 H -0.04 0.12 -0.04 -0.55 8.24 7.73 1xvsB1 VAL 124 HA -0.10 0.27 0.54 -0.75 4.13 4.08 1xvsB1 VAL 124 HB -0.04 -0.00 0.08 -0.04 2.12 2.11 1xvsB1 VAL 124 HG13 -0.03 0.01 0.04 -0.04 0.97 0.96 1xvsB1 VAL 124 HG23 -0.12 -0.01 -0.03 -0.04 0.95 0.74