============================================================================= 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. HIS 14 0.900 17.832 -5.488 -21.387 -99.200 -91.000 TYR 17 0.840 28.550 -13.063 -17.951 -99.200 -91.000 PHE 20 1.000 24.137 -10.520 -31.854 -99.200 -91.000 TYR 21 0.840 20.229 -13.579 -23.599 -99.200 -91.000 TYR 29 0.840 13.434 -8.424 -18.481 -99.200 -91.000 TYR 35 0.840 10.315 0.668 -7.380 -99.200 -91.000 TRP 50 1.040 13.982 -10.989 -25.243 -99.200 -91.000 TRP6 50 1.020 15.469 -12.320 -23.918 -99.200 -91.000 HIS 63 0.900 5.172 -4.433 11.295 -99.200 -91.000 TYR 70 0.840 4.414 -13.959 20.555 -99.200 -91.000 PHE 75 1.000 8.158 -6.372 14.421 -99.200 -91.000 TYR 79 0.840 9.357 -7.648 8.717 -99.200 -91.000 TYR 81 0.840 11.652 -11.851 -3.275 -99.200 -91.000 PHE 87 1.000 4.400 -15.480 11.907 -99.200 -91.000 TYR 91 0.840 -1.556 -19.487 28.027 -99.200 -91.000 TYR 93 0.840 -4.734 -21.283 22.127 -99.200 -91.000 TRP 109 1.040 4.903 -10.419 7.187 -99.200 -91.000 TRP6 109 1.020 7.169 -11.189 7.296 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vveA31 VAL 1 HA 0.01 -0.04 0.18 -0.75 4.13 3.52 1vveA31 VAL 1 HB -0.02 -0.00 -0.17 -0.04 2.12 1.89 1vveA31 VAL 1 HG13 -0.01 0.02 0.00 -0.04 0.97 0.94 1vveA31 VAL 1 HG23 -0.02 -0.04 -0.12 -0.04 0.95 0.73 1vveA31 LYS 2 H 0.03 0.18 0.10 -0.55 8.42 8.18 1vveA31 LYS 2 HA 0.05 0.18 0.88 -0.75 4.32 4.67 1vveA31 LYS 2 HB2 0.18 0.03 -0.05 -0.04 1.87 1.99 1vveA31 LYS 2 HB3 0.06 0.05 -0.16 -0.04 1.79 1.70 1vveA31 LYS 2 HG2 0.07 -0.04 0.20 -0.04 1.46 1.65 1vveA31 LYS 2 HG3 0.14 -0.02 -0.05 -0.04 1.46 1.49 1vveA31 LYS 2 HD2 0.09 0.02 -0.05 -0.04 1.69 1.70 1vveA31 LYS 2 HD3 0.05 0.00 -0.05 -0.04 1.68 1.64 1vveA31 LYS 2 HE2 0.05 0.00 0.00 -0.04 2.99 3.01 1vveA31 LYS 2 HE3 0.08 -0.01 0.02 -0.04 2.99 3.04 1vveA31 CYS 3 H 0.09 0.47 0.20 -0.55 8.50 8.71 1vveA31 CYS 3 HA 0.02 0.13 0.73 -0.75 4.58 4.71 1vveA31 CYS 3 HB2 -0.07 -0.12 -0.25 -0.04 2.97 2.49 1vveA31 CYS 3 HB3 -0.13 -0.11 -0.20 -0.04 2.97 2.49 1vveA31 GLN 4 H 0.22 0.18 -0.05 -0.55 8.47 8.28 1vveA31 GLN 4 HA 0.16 0.08 0.34 -0.75 4.36 4.18 1vveA31 GLN 4 HB2 0.12 0.06 -0.00 -0.04 2.15 2.29 1vveA31 GLN 4 HB3 -0.05 0.01 0.14 -0.04 2.02 2.08 1vveA31 GLN 4 HG2 0.17 -0.00 -0.18 -0.04 2.40 2.35 1vveA31 GLN 4 HG3 0.14 0.04 -0.09 -0.04 2.39 2.44 1vveA31 GLN 4 HE21 0.03 0.03 0.00 -0.04 6.97 6.99 1vveA31 GLN 4 HE22 0.01 -0.03 0.01 -0.04 7.69 7.64 1vveA31 SER 5 H 0.08 0.18 0.08 -0.55 8.46 8.26 1vveA31 SER 5 HA 0.31 -0.06 0.29 -0.75 4.49 4.27 1vveA31 SER 5 HB2 0.28 0.04 0.13 -0.04 3.95 4.36 1vveA31 SER 5 HB3 0.08 -0.06 0.23 -0.04 3.93 4.13 1vveA31 PRO 6 HA -0.87 0.08 0.40 -0.51 4.44 3.54 1vveA31 PRO 6 HB2 -0.67 0.20 -0.07 -0.04 2.28 1.70 1vveA31 PRO 6 HB3 -2.82 -0.09 -0.00 -0.04 2.02 -0.93 1vveA31 PRO 6 HG2 -0.56 0.06 -0.09 -0.04 2.03 1.40 1vveA31 PRO 6 HG3 -0.89 -0.08 -0.08 -0.04 2.03 0.94 1vveA31 PRO 6 HD2 0.15 0.05 0.11 -0.04 3.68 3.94 1vveA31 PRO 6 HD3 -0.40 0.07 0.01 -0.04 3.65 3.29 1vveA31 PRO 7 HA -0.24 0.06 0.43 -0.51 4.44 4.18 1vveA31 PRO 7 HB2 -0.13 0.09 0.07 -0.04 2.28 2.27 1vveA31 PRO 7 HB3 -0.09 -0.01 0.11 -0.04 2.02 2.00 1vveA31 PRO 7 HG2 -0.10 0.09 0.01 -0.04 2.03 2.00 1vveA31 PRO 7 HG3 -0.01 0.01 0.07 -0.04 2.03 2.06 1vveA31 PRO 7 HD2 -0.34 0.04 0.16 -0.04 3.68 3.50 1vveA31 PRO 7 HD3 -0.11 0.14 0.18 -0.04 3.65 3.83 1vveA31 SER 8 H -0.14 0.02 0.12 -0.55 8.46 7.91 1vveA31 SER 8 HA -0.22 0.08 0.34 -0.75 4.49 3.94 1vveA31 SER 8 HB2 -0.12 0.02 0.03 -0.04 3.95 3.84 1vveA31 SER 8 HB3 -0.10 0.06 0.17 -0.04 3.93 4.02 1vveA31 ILE 9 H -0.25 0.38 0.12 -0.55 8.25 7.95 1vveA31 ILE 9 HA -0.15 0.18 0.72 -0.75 4.18 4.17 1vveA31 ILE 9 HB -0.12 -0.07 0.06 -0.04 1.89 1.72 1vveA31 ILE 9 HG12 -1.22 0.06 -0.27 -0.04 1.49 0.02 1vveA31 ILE 9 HG13 -0.38 -0.02 -0.23 -0.04 1.21 0.54 1vveA31 ILE 9 HG23 -0.23 0.04 -0.15 -0.04 0.93 0.54 1vveA31 ILE 9 HD13 -0.07 0.08 -0.24 -0.04 0.88 0.61 1vveA31 SER 10 H -0.07 0.20 0.08 -0.55 8.46 8.13 1vveA31 SER 10 HA -0.06 0.00 0.35 -0.75 4.49 4.03 1vveA31 SER 10 HB2 -0.03 0.04 0.13 -0.04 3.95 4.04 1vveA31 SER 10 HB3 -0.03 0.02 0.13 -0.04 3.93 4.02 1vveA31 ASN 11 H -0.11 0.13 0.38 -0.55 8.53 8.39 1vveA31 ASN 11 HA -0.16 -0.04 0.39 -0.75 4.76 4.20 1vveA31 ASN 11 HB2 -0.19 -0.08 -0.41 -0.04 2.88 2.17 1vveA31 ASN 11 HB3 -0.40 0.06 0.32 -0.04 2.79 2.72 1vveA31 ASN 11 HD21 -0.12 -0.01 0.10 -0.04 7.03 6.95 1vveA31 ASN 11 HD22 -0.13 -0.01 0.04 -0.04 7.74 7.60 1vveA31 GLY 12 H -0.14 0.35 -0.20 -0.55 8.43 7.90 1vveA31 GLY 12 HA2 -0.10 -0.07 0.55 -0.51 4.01 3.88 1vveA31 GLY 12 HA3 -0.11 0.20 0.13 -0.51 4.01 3.72 1vveA31 ARG 13 H -0.07 0.13 -0.58 -0.55 8.46 7.38 1vveA31 ARG 13 HA -0.10 0.18 0.74 -0.75 4.34 4.41 1vveA31 ARG 13 HB2 -0.07 -0.02 -0.09 -0.04 1.90 1.68 1vveA31 ARG 13 HB3 -0.10 -0.01 0.01 -0.04 1.80 1.66 1vveA31 ARG 13 HG2 -0.11 0.03 -0.02 -0.04 1.67 1.52 1vveA31 ARG 13 HG3 -0.09 0.07 -0.05 -0.04 1.67 1.55 1vveA31 ARG 13 HD2 -0.07 -0.03 -0.27 -0.04 3.22 2.81 1vveA31 ARG 13 HD3 -0.07 0.02 -0.09 -0.04 3.22 3.04 1vveA31 HIS 14 H -0.22 0.23 0.05 -0.55 8.41 7.92 1vveA31 HIS 14 HA 0.09 0.05 0.60 -0.75 4.63 4.62 1vveA31 HIS 14 HB2 0.16 -0.05 -0.10 -0.04 3.26 3.23 1vveA31 HIS 14 HB3 -0.46 0.12 -0.54 -0.04 3.20 2.28 1vveA31 HIS 14 HD2 -0.20 -0.14 -0.23 -0.04 6.97 6.36 1vveA31 HIS 14 HE1 -0.06 -0.18 -0.04 -0.04 7.75 7.42 1vveA31 ASN 15 H 0.06 0.35 -0.06 -0.55 8.53 8.34 1vveA31 ASN 15 HA -0.07 0.09 0.56 -0.75 4.76 4.59 1vveA31 ASN 15 HB2 -0.18 0.04 -0.31 -0.04 2.88 2.39 1vveA31 ASN 15 HB3 -0.06 0.01 0.10 -0.04 2.79 2.81 1vveA31 ASN 15 HD21 -0.04 0.14 -0.03 -0.04 7.03 7.05 1vveA31 ASN 15 HD22 -0.11 -0.03 -0.08 -0.04 7.74 7.47 1vveA31 GLY 16 H 0.19 0.10 0.04 -0.55 8.43 8.21 1vveA31 GLY 16 HA2 0.16 0.11 0.53 -0.51 4.01 4.30 1vveA31 GLY 16 HA3 0.30 -0.02 0.47 -0.51 4.01 4.24 1vveA31 TYR 17 H 0.31 0.06 0.10 -0.55 8.29 8.21 1vveA31 TYR 17 HA 0.04 0.21 0.63 -0.75 4.56 4.68 1vveA31 TYR 17 HB2 0.08 -0.03 -0.27 -0.04 3.06 2.80 1vveA31 TYR 17 HB3 0.05 -0.02 0.12 -0.04 2.98 3.09 1vveA31 TYR 17 HD2 0.03 0.03 0.08 -0.04 7.15 7.25 1vveA31 TYR 17 HE2 0.02 -0.01 0.04 -0.04 6.85 6.85 1vveA31 GLU 18 H 0.04 0.17 0.08 -0.55 8.60 8.35 1vveA31 GLU 18 HA -0.03 0.15 0.38 -0.75 4.29 4.04 1vveA31 GLU 18 HB2 -0.11 -0.15 0.19 -0.04 2.09 1.98 1vveA31 GLU 18 HB3 -0.02 0.37 -0.13 -0.04 1.99 2.17 1vveA31 GLU 18 HG2 -0.48 -0.13 -0.16 -0.04 2.34 1.54 1vveA31 GLU 18 HG3 -1.02 -0.18 -0.10 -0.04 2.34 1.00 1vveA31 ASP 19 H -0.09 0.11 0.16 -0.55 8.40 8.03 1vveA31 ASP 19 HA -0.00 0.10 0.58 -0.75 4.63 4.56 1vveA31 ASP 19 HB2 -0.10 -0.03 -0.30 -0.04 2.71 2.24 1vveA31 ASP 19 HB3 -0.27 0.03 0.15 -0.04 2.70 2.57 1vveA31 PHE 20 H -0.10 -0.02 0.13 -0.55 8.34 7.80 1vveA31 PHE 20 HA 0.06 0.20 0.72 -0.75 4.62 4.84 1vveA31 PHE 20 HB2 -0.04 -0.14 -0.03 -0.04 3.15 2.90 1vveA31 PHE 20 HB3 -0.01 0.05 0.13 -0.04 3.06 3.19 1vveA31 PHE 20 HD2 0.02 -0.01 -0.04 -0.04 7.28 7.20 1vveA31 PHE 20 HE2 0.02 -0.01 -0.02 -0.04 7.38 7.33 1vveA31 PHE 20 HZ 0.02 -0.01 -0.01 -0.04 7.32 7.28 1vveA31 TYR 21 H 0.08 -0.12 -0.01 -0.55 8.29 7.69 1vveA31 TYR 21 HA 0.13 -0.06 0.34 -0.75 4.56 4.21 1vveA31 TYR 21 HB2 0.31 0.27 -0.10 -0.04 3.06 3.50 1vveA31 TYR 21 HB3 -0.09 -0.12 -0.10 -0.04 2.98 2.62 1vveA31 TYR 21 HD2 0.41 0.08 -0.13 -0.04 7.15 7.46 1vveA31 TYR 21 HE2 0.19 0.01 -0.01 -0.04 6.85 7.00 1vveA31 THR 22 H 0.15 0.16 0.09 -0.55 8.28 8.13 1vveA31 THR 22 HA 0.02 -0.01 0.93 -0.75 4.39 4.57 1vveA31 THR 22 HB 0.01 0.02 0.14 -0.04 4.32 4.45 1vveA31 THR 22 HG23 0.04 0.07 -0.04 -0.04 1.22 1.25 1vveA31 ASP 23 H -0.12 0.05 -0.13 -0.55 8.40 7.65 1vveA31 ASP 23 HA -0.15 -0.10 0.31 -0.75 4.63 3.92 1vveA31 ASP 23 HB2 -0.04 0.11 -0.64 -0.04 2.71 2.09 1vveA31 ASP 23 HB3 -0.05 0.09 0.04 -0.04 2.70 2.74 1vveA31 GLY 24 H -0.11 0.09 0.34 -0.55 8.43 8.20 1vveA31 GLY 24 HA2 -0.06 0.00 0.34 -0.51 4.01 3.78 1vveA31 GLY 24 HA3 -0.03 0.02 0.39 -0.51 4.01 3.88 1vveA31 SER 25 H -0.19 0.09 -0.72 -0.55 8.46 7.10 1vveA31 SER 25 HA 0.07 0.16 0.53 -0.75 4.49 4.49 1vveA31 SER 25 HB2 -0.42 -0.09 -0.12 -0.04 3.95 3.28 1vveA31 SER 25 HB3 -0.34 -0.02 -0.01 -0.04 3.93 3.53 1vveA31 VAL 26 H -0.22 0.18 0.14 -0.55 8.24 7.79 1vveA31 VAL 26 HA 0.11 0.24 0.35 -0.75 4.13 4.08 1vveA31 VAL 26 HB 0.03 -0.12 -0.11 -0.04 2.12 1.88 1vveA31 VAL 26 HG13 -0.00 -0.07 -0.16 -0.04 0.97 0.69 1vveA31 VAL 26 HG23 -0.01 0.02 -0.14 -0.04 0.95 0.79 1vveA31 VAL 27 H -0.07 0.38 -0.11 -0.55 8.24 7.88 1vveA31 VAL 27 HA -0.01 0.08 0.80 -0.75 4.13 4.24 1vveA31 VAL 27 HB -0.70 -0.01 -0.04 -0.04 2.12 1.33 1vveA31 VAL 27 HG13 0.02 0.03 -0.28 -0.04 0.97 0.70 1vveA31 VAL 27 HG23 -0.56 -0.00 -0.38 -0.04 0.95 -0.03 1vveA31 THR 28 H 0.05 0.13 0.03 -0.55 8.28 7.94 1vveA31 THR 28 HA -0.02 0.12 0.32 -0.75 4.39 4.05 1vveA31 THR 28 HB 0.06 0.01 0.04 -0.04 4.32 4.39 1vveA31 THR 28 HG23 0.04 0.04 -0.05 -0.04 1.22 1.20 1vveA31 TYR 29 H -0.01 0.18 0.22 -0.55 8.29 8.14 1vveA31 TYR 29 HA -0.02 -0.07 0.53 -0.75 4.56 4.24 1vveA31 TYR 29 HB2 -0.04 -0.06 0.18 -0.04 3.06 3.11 1vveA31 TYR 29 HB3 -0.04 0.14 -0.06 -0.04 2.98 2.98 1vveA31 TYR 29 HD2 -0.06 -0.05 -0.06 -0.04 7.15 6.94 1vveA31 TYR 29 HE2 -0.32 -0.06 -0.10 -0.04 6.85 6.33 1vveA31 SER 30 H 0.06 0.07 -0.41 -0.55 8.46 7.64 1vveA31 SER 30 HA 0.04 0.13 0.39 -0.75 4.49 4.30 1vveA31 SER 30 HB2 -0.00 0.07 0.00 -0.04 3.95 3.98 1vveA31 SER 30 HB3 -0.03 -0.20 -0.12 -0.04 3.93 3.55 1vveA31 CYS 31 H 0.00 0.21 0.16 -0.55 8.50 8.33 1vveA31 CYS 31 HA -0.04 0.12 0.83 -0.75 4.58 4.74 1vveA31 CYS 31 HB2 0.04 -0.00 -0.06 -0.04 2.97 2.91 1vveA31 CYS 31 HB3 0.07 0.02 -0.02 -0.04 2.97 3.00 1vveA31 ASN 32 H -0.11 0.44 0.26 -0.55 8.53 8.57 1vveA31 ASN 32 HA -0.07 -0.03 0.37 -0.75 4.76 4.28 1vveA31 ASN 32 HB2 -0.48 0.26 0.21 -0.04 2.88 2.84 1vveA31 ASN 32 HB3 -0.16 -0.02 -0.15 -0.04 2.79 2.42 1vveA31 ASN 32 HD21 -0.45 0.03 -0.01 -0.04 7.03 6.55 1vveA31 ASN 32 HD22 -0.16 -0.04 -0.00 -0.04 7.74 7.50 1vveA31 SER 33 H 0.01 0.10 0.14 -0.55 8.46 8.15 1vveA31 SER 33 HA 0.04 0.05 0.41 -0.75 4.49 4.24 1vveA31 SER 33 HB2 0.03 0.01 0.23 -0.04 3.95 4.18 1vveA31 SER 33 HB3 0.02 0.02 0.12 -0.04 3.93 4.05 1vveA31 GLY 34 H 0.09 0.24 0.35 -0.55 8.43 8.57 1vveA31 GLY 34 HA2 0.02 -0.04 0.27 -0.51 4.01 3.76 1vveA31 GLY 34 HA3 0.06 0.17 0.83 -0.51 4.01 4.56 1vveA31 TYR 35 H 0.23 0.57 0.15 -0.55 8.29 8.69 1vveA31 TYR 35 HA -0.02 0.12 0.84 -0.75 4.56 4.74 1vveA31 TYR 35 HB2 -0.02 0.00 0.08 -0.04 3.06 3.09 1vveA31 TYR 35 HB3 -0.03 0.03 -0.25 -0.04 2.98 2.69 1vveA31 TYR 35 HD2 -0.02 0.02 -0.40 -0.04 7.15 6.71 1vveA31 TYR 35 HE2 -0.02 -0.04 -0.07 -0.04 6.85 6.69 1vveA31 SER 36 H -0.02 0.61 0.38 -0.55 8.46 8.87 1vveA31 SER 36 HA 0.01 0.08 0.59 -0.75 4.49 4.42 1vveA31 SER 36 HB2 -0.04 -0.14 0.06 -0.04 3.95 3.79 1vveA31 SER 36 HB3 -0.13 -0.05 -0.17 -0.04 3.93 3.53 1vveA31 LEU 37 H -0.05 0.11 0.11 -0.55 8.37 8.00 1vveA31 LEU 37 HA -0.02 0.40 0.82 -0.75 4.35 4.79 1vveA31 LEU 37 HB2 0.02 0.01 -0.02 -0.04 1.64 1.60 1vveA31 LEU 37 HB3 -0.02 -0.09 0.19 -0.04 1.64 1.68 1vveA31 LEU 37 HG -0.02 0.10 -0.35 -0.04 1.64 1.33 1vveA31 LEU 37 HD13 0.07 -0.04 -0.15 -0.04 0.93 0.78 1vveA31 LEU 37 HD23 0.02 -0.05 -0.04 -0.04 0.89 0.77 1vveA31 ILE 38 H -0.08 0.71 0.34 -0.55 8.25 8.68 1vveA31 ILE 38 HA -0.26 0.18 0.74 -0.75 4.18 4.09 1vveA31 ILE 38 HB -0.07 -0.03 -0.01 -0.04 1.89 1.74 1vveA31 ILE 38 HG12 -0.06 0.12 -0.01 -0.04 1.49 1.49 1vveA31 ILE 38 HG13 -0.08 -0.06 -0.08 -0.04 1.21 0.96 1vveA31 ILE 38 HG23 -0.16 -0.01 0.03 -0.04 0.93 0.75 1vveA31 ILE 38 HD13 -0.24 0.02 -0.48 -0.04 0.88 0.15 1vveA31 GLY 39 H -0.06 0.09 0.14 -0.55 8.43 8.06 1vveA31 GLY 39 HA2 -0.01 0.02 0.30 -0.51 4.01 3.80 1vveA31 GLY 39 HA3 -0.01 0.10 0.64 -0.51 4.01 4.22 1vveA31 ASN 40 H -0.01 0.12 -0.03 -0.55 8.53 8.07 1vveA31 ASN 40 HA -0.00 0.01 0.39 -0.75 4.76 4.40 1vveA31 ASN 40 HB2 -0.03 0.15 0.07 -0.04 2.88 3.03 1vveA31 ASN 40 HB3 -0.02 0.12 -0.04 -0.04 2.79 2.81 1vveA31 ASN 40 HD21 0.00 -0.04 -0.20 -0.04 7.03 6.76 1vveA31 ASN 40 HD22 0.00 0.00 -0.05 -0.04 7.74 7.66 1vveA31 SER 41 H 0.01 0.13 0.13 -0.55 8.46 8.17 1vveA31 SER 41 HA -0.00 0.11 0.36 -0.75 4.49 4.21 1vveA31 SER 41 HB2 0.03 -0.04 0.19 -0.04 3.95 4.09 1vveA31 SER 41 HB3 0.03 -0.04 0.24 -0.04 3.93 4.12 1vveA31 GLY 42 H -0.07 0.83 -0.31 -0.55 8.43 8.34 1vveA31 GLY 42 HA2 -0.10 -0.01 -0.18 -0.51 4.01 3.20 1vveA31 GLY 42 HA3 -0.03 0.05 0.39 -0.51 4.01 3.91 1vveA31 VAL 43 H -0.41 0.52 0.35 -0.55 8.24 8.14 1vveA31 VAL 43 HA -0.13 0.45 0.45 -0.75 4.13 4.14 1vveA31 VAL 43 HB 0.16 -0.14 -0.11 -0.04 2.12 1.99 1vveA31 VAL 43 HG13 -0.06 0.05 -0.16 -0.04 0.97 0.76 1vveA31 VAL 43 HG23 -1.45 0.04 0.15 -0.04 0.95 -0.35 1vveA31 LEU 44 H 0.13 0.33 0.19 -0.55 8.37 8.48 1vveA31 LEU 44 HA -0.01 0.47 0.94 -0.75 4.35 5.00 1vveA31 LEU 44 HB2 -0.01 0.12 -0.09 -0.04 1.64 1.61 1vveA31 LEU 44 HB3 -0.01 -0.02 0.13 -0.04 1.64 1.70 1vveA31 LEU 44 HG -0.09 -0.09 -0.41 -0.04 1.64 1.01 1vveA31 LEU 44 HD13 -0.04 0.08 -0.06 -0.04 0.93 0.86 1vveA31 LEU 44 HD23 -0.03 -0.03 -0.05 -0.04 0.89 0.74 1vveA31 CYS 45 H -0.49 0.24 -0.34 -0.55 8.50 7.35 1vveA31 CYS 45 HA -0.74 0.23 0.33 -0.75 4.58 3.64 1vveA31 CYS 45 HB2 -2.17 0.01 -0.17 -0.04 2.97 0.60 1vveA31 CYS 45 HB3 -0.77 -0.18 -0.13 -0.04 2.97 1.85 1vveA31 SER 46 H -0.25 0.92 0.37 -0.55 8.46 8.95 1vveA31 SER 46 HA -0.14 -0.10 1.01 -0.75 4.49 4.50 1vveA31 SER 46 HB2 -0.10 0.11 -0.18 -0.04 3.95 3.74 1vveA31 SER 46 HB3 -0.08 0.06 0.12 -0.04 3.93 3.99 1vveA31 GLY 47 H -0.09 0.14 0.15 -0.55 8.43 8.08 1vveA31 GLY 47 HA2 -0.05 0.07 0.31 -0.51 4.01 3.82 1vveA31 GLY 47 HA3 -0.06 0.14 0.46 -0.51 4.01 4.05 1vveA31 GLY 48 H -0.15 -0.10 -0.45 -0.55 8.43 7.19 1vveA31 GLY 48 HA2 -0.13 -0.04 -0.04 -0.51 4.01 3.29 1vveA31 GLY 48 HA3 -0.06 0.17 0.45 -0.51 4.01 4.05 1vveA31 GLU 49 H -0.21 0.02 -0.40 -0.55 8.60 7.46 1vveA31 GLU 49 HA -0.05 0.16 0.75 -0.75 4.29 4.39 1vveA31 GLU 49 HB2 -0.06 0.08 -0.24 -0.04 2.09 1.83 1vveA31 GLU 49 HB3 -0.03 0.01 -0.11 -0.04 1.99 1.82 1vveA31 GLU 49 HG2 0.03 -0.02 0.03 -0.04 2.34 2.34 1vveA31 GLU 49 HG3 0.00 0.16 -0.02 -0.04 2.34 2.44 1vveA31 TRP 50 H 0.18 0.19 0.08 -0.55 7.97 7.86 1vveA31 TRP 50 HA -0.05 -0.01 0.36 -0.75 4.62 4.17 1vveA31 TRP 50 HB2 0.00 0.03 0.12 -0.04 3.23 3.34 1vveA31 TRP 50 HB3 -0.02 0.04 -0.09 -0.04 3.23 3.12 1vveA31 TRP 50 HD1 -0.00 0.03 -0.03 -0.04 7.22 7.18 1vveA31 TRP 50 HE1 0.04 0.44 -0.28 -0.04 10.20 10.36 1vveA31 TRP 50 HE3 -0.19 -0.01 -0.29 -0.04 7.59 7.06 1vveA31 TRP 50 HZ2 0.25 0.09 -0.39 -0.04 7.44 7.35 1vveA31 TRP 50 HZ3 -0.41 -0.06 -0.57 -0.04 7.13 6.04 1vveA31 TRP 50 HH2 -1.69 -0.00 -0.31 -0.04 7.19 5.15 1vveA31 SER 51 H 0.13 0.28 0.14 -0.55 8.46 8.46 1vveA31 SER 51 HA 0.08 0.16 0.84 -0.75 4.49 4.81 1vveA31 SER 51 HB2 0.00 0.08 -0.07 -0.04 3.95 3.91 1vveA31 SER 51 HB3 0.01 0.01 -0.01 -0.04 3.93 3.90 1vveA31 ASP 52 H 0.04 0.12 0.14 -0.55 8.40 8.14 1vveA31 ASP 52 HA 0.02 0.02 0.36 -0.75 4.63 4.27 1vveA31 ASP 52 HB2 0.01 -0.02 -0.60 -0.04 2.71 2.05 1vveA31 ASP 52 HB3 -0.01 0.04 0.30 -0.04 2.70 2.99 1vveA31 PRO 53 HA -0.06 0.13 0.61 -0.51 4.44 4.61 1vveA31 PRO 53 HB2 0.19 0.12 -0.00 -0.04 2.28 2.54 1vveA31 PRO 53 HB3 0.24 0.01 -0.03 -0.04 2.02 2.19 1vveA31 PRO 53 HG2 0.07 0.03 0.10 -0.04 2.03 2.18 1vveA31 PRO 53 HG3 0.09 0.04 0.01 -0.04 2.03 2.13 1vveA31 PRO 53 HD2 0.04 0.09 0.19 -0.04 3.68 3.96 1vveA31 PRO 53 HD3 0.05 -0.10 0.16 -0.04 3.65 3.72 1vveA31 PRO 54 HA 0.01 -0.15 0.48 -0.51 4.44 4.27 1vveA31 PRO 54 HB2 0.02 0.16 -0.07 -0.04 2.28 2.35 1vveA31 PRO 54 HB3 -0.01 -0.08 -0.47 -0.04 2.02 1.43 1vveA31 PRO 54 HG2 0.16 0.01 -0.01 -0.04 2.03 2.15 1vveA31 PRO 54 HG3 -0.02 0.02 0.17 -0.04 2.03 2.15 1vveA31 PRO 54 HD2 -0.01 -0.00 0.25 -0.04 3.68 3.88 1vveA31 PRO 54 HD3 -0.13 0.27 0.31 -0.04 3.65 4.06 1vveA31 THR 55 H -0.00 0.78 0.17 -0.55 8.28 8.67 1vveA31 THR 55 HA 0.02 0.14 0.83 -0.75 4.39 4.63 1vveA31 THR 55 HB 0.01 -0.02 -0.06 -0.04 4.32 4.21 1vveA31 THR 55 HG23 0.01 0.03 -0.17 -0.04 1.22 1.05 1vveA31 CYS 56 H 0.01 0.18 0.04 -0.55 8.50 8.18 1vveA31 CYS 56 HA 0.04 0.34 0.85 -0.75 4.58 5.06 1vveA31 CYS 56 HB2 -0.05 0.39 0.06 -0.04 2.97 3.33 1vveA31 CYS 56 HB3 -0.01 -0.14 0.18 -0.04 2.97 2.96 1vveA31 GLN 57 H 0.06 0.37 -0.01 -0.55 8.47 8.34 1vveA31 GLN 57 HA 0.36 0.23 0.88 -0.75 4.36 5.08 1vveA31 GLN 57 HB2 0.00 0.02 0.05 -0.04 2.15 2.18 1vveA31 GLN 57 HB3 0.06 0.02 0.14 -0.04 2.02 2.21 1vveA31 GLN 57 HG2 0.02 0.02 -0.23 -0.04 2.40 2.17 1vveA31 GLN 57 HG3 0.01 0.01 -0.07 -0.04 2.39 2.30 1vveA31 GLN 57 HE21 0.03 0.01 -0.03 -0.04 6.97 6.94 1vveA31 GLN 57 HE22 0.03 0.01 -0.06 -0.04 7.69 7.63 1vveA31 ILE 58 H -0.06 0.19 0.21 -0.55 8.25 8.04 1vveA31 ILE 58 HA -0.26 0.16 0.99 -0.75 4.18 4.32 1vveA31 ILE 58 HB -0.15 0.02 0.08 -0.04 1.89 1.80 1vveA31 ILE 58 HG12 -0.32 0.06 0.03 -0.04 1.49 1.23 1vveA31 ILE 58 HG13 -0.48 -0.07 -0.06 -0.04 1.21 0.56 1vveA31 ILE 58 HG23 -0.35 0.03 0.08 -0.04 0.93 0.65 1vveA31 ILE 58 HD13 -0.04 0.01 0.14 -0.04 0.88 0.96 1vveA31 VAL 59 H -0.09 0.25 0.10 -0.55 8.24 7.95 1vveA31 VAL 59 HA -0.05 0.11 0.75 -0.75 4.13 4.18 1vveA31 VAL 59 HB 0.04 0.06 0.12 -0.04 2.12 2.30 1vveA31 VAL 59 HG13 -0.08 -0.04 -0.20 -0.04 0.97 0.61 1vveA31 VAL 59 HG23 0.05 -0.02 -0.04 -0.04 0.95 0.90 1vveA31 LYS 60 H -0.07 0.14 -0.35 -0.55 8.42 7.59 1vveA31 LYS 60 HA -0.02 0.30 0.56 -0.75 4.32 4.41 1vveA31 LYS 60 HB2 -0.06 -0.10 0.13 -0.04 1.87 1.80 1vveA31 LYS 60 HB3 -0.02 0.07 0.12 -0.04 1.79 1.92 1vveA31 LYS 60 HG2 -0.02 -0.01 0.06 -0.04 1.46 1.45 1vveA31 LYS 60 HG3 -0.02 0.31 0.13 -0.04 1.46 1.85 1vveA31 LYS 60 HD2 -0.06 0.00 0.01 -0.04 1.69 1.61 1vveA31 LYS 60 HD3 -0.08 -0.07 0.04 -0.04 1.68 1.53 1vveA31 LYS 60 HE2 -0.04 0.01 0.01 -0.04 2.99 2.93 1vveA31 LYS 60 HE3 -0.06 -0.01 0.02 -0.04 2.99 2.90 1vveA31 CYS 61 H -0.08 0.14 -0.03 -0.55 8.50 7.98 1vveA31 CYS 61 HA -0.11 -0.09 0.19 -0.75 4.58 3.81 1vveA31 CYS 61 HB2 -0.51 -0.03 -0.13 -0.04 2.97 2.26 1vveA31 CYS 61 HB3 -0.73 -0.05 -0.24 -0.04 2.97 1.91 1vveA31 PRO 62 HA 0.08 0.11 0.37 -0.51 4.44 4.50 1vveA31 PRO 62 HB2 0.21 0.02 0.14 -0.04 2.28 2.61 1vveA31 PRO 62 HB3 0.10 0.06 0.10 -0.04 2.02 2.23 1vveA31 PRO 62 HG2 0.36 -0.07 0.03 -0.04 2.03 2.31 1vveA31 PRO 62 HG3 0.13 0.11 0.05 -0.04 2.03 2.28 1vveA31 PRO 62 HD2 -0.12 -0.04 -0.26 -0.04 3.68 3.22 1vveA31 PRO 62 HD3 0.00 0.30 -0.29 -0.04 3.65 3.62 1vveA31 HIS 63 H 0.53 0.16 0.03 -0.55 8.41 8.58 1vveA31 HIS 63 HA 0.70 0.22 0.44 -0.75 4.63 5.23 1vveA31 HIS 63 HB2 0.25 -0.10 -0.31 -0.04 3.26 3.06 1vveA31 HIS 63 HB3 0.19 -0.08 -0.13 -0.04 3.20 3.14 1vveA31 HIS 63 HD2 0.17 -0.10 -0.06 -0.04 6.97 6.94 1vveA31 HIS 63 HE1 0.29 0.19 0.17 -0.04 7.75 8.36 1vveA31 PRO 64 HA -1.07 0.09 0.46 -0.51 4.44 3.42 1vveA31 PRO 64 HB2 -0.85 0.03 0.16 -0.04 2.28 1.57 1vveA31 PRO 64 HB3 -3.90 0.03 0.03 -0.04 2.02 -1.86 1vveA31 PRO 64 HG2 -0.34 -0.02 0.06 -0.04 2.03 1.69 1vveA31 PRO 64 HG3 -1.42 0.08 0.04 -0.04 2.03 0.68 1vveA31 PRO 64 HD2 0.31 0.14 0.05 -0.04 3.68 4.14 1vveA31 PRO 64 HD3 0.25 0.16 0.01 -0.04 3.65 4.03 1vveA31 THR 65 H -0.03 0.50 0.07 -0.55 8.28 8.27 1vveA31 THR 65 HA -0.06 0.08 0.59 -0.75 4.39 4.25 1vveA31 THR 65 HB -0.03 -0.05 0.09 -0.04 4.32 4.29 1vveA31 THR 65 HG23 0.09 0.01 -0.16 -0.04 1.22 1.12 1vveA31 ILE 66 H -0.09 0.16 0.14 -0.55 8.25 7.92 1vveA31 ILE 66 HA -0.20 0.12 0.36 -0.75 4.18 3.70 1vveA31 ILE 66 HB -0.64 0.22 0.02 -0.04 1.89 1.45 1vveA31 ILE 66 HG12 -0.22 -0.33 -0.73 -0.04 1.49 0.17 1vveA31 ILE 66 HG13 -0.24 0.01 0.00 -0.04 1.21 0.94 1vveA31 ILE 66 HG23 -0.20 0.12 -0.70 -0.04 0.93 0.11 1vveA31 ILE 66 HD13 -0.35 -0.02 -0.27 -0.04 0.88 0.20 1vveA31 SER 67 H -0.14 0.31 0.09 -0.55 8.46 8.18 1vveA31 SER 67 HA -0.08 0.03 0.47 -0.75 4.49 4.16 1vveA31 SER 67 HB2 -0.05 0.04 0.06 -0.04 3.95 3.96 1vveA31 SER 67 HB3 -0.07 0.04 0.14 -0.04 3.93 4.00 1vveA31 ASN 68 H -0.10 0.21 0.29 -0.55 8.53 8.39 1vveA31 ASN 68 HA -0.16 -0.00 0.39 -0.75 4.76 4.23 1vveA31 ASN 68 HB2 -0.17 0.09 -0.42 -0.04 2.88 2.34 1vveA31 ASN 68 HB3 -0.26 -0.07 0.27 -0.04 2.79 2.69 1vveA31 ASN 68 HD21 -0.10 0.03 -0.05 -0.04 7.03 6.87 1vveA31 ASN 68 HD22 -0.06 0.01 0.02 -0.04 7.74 7.66 1vveA31 GLY 69 H -0.26 0.08 -0.30 -0.55 8.43 7.40 1vveA31 GLY 69 HA2 -0.46 -0.08 0.60 -0.51 4.01 3.56 1vveA31 GLY 69 HA3 -0.22 -0.05 0.31 -0.51 4.01 3.53 1vveA31 TYR 70 H -0.60 -0.08 0.03 -0.55 8.29 7.10 1vveA31 TYR 70 HA 0.07 0.09 0.25 -0.75 4.56 4.22 1vveA31 TYR 70 HB2 -0.05 -0.01 0.09 -0.04 3.06 3.05 1vveA31 TYR 70 HB3 -0.08 -0.01 0.12 -0.04 2.98 2.97 1vveA31 TYR 70 HD2 -0.04 -0.02 -0.46 -0.04 7.15 6.58 1vveA31 TYR 70 HE2 -0.05 0.00 -0.17 -0.04 6.85 6.59 1vveA31 LEU 71 H 0.21 0.16 0.12 -0.55 8.37 8.32 1vveA31 LEU 71 HA 0.02 0.15 1.14 -0.75 4.35 4.91 1vveA31 LEU 71 HB2 -0.37 -0.16 -0.03 -0.04 1.64 1.04 1vveA31 LEU 71 HB3 -1.10 0.09 -0.20 -0.04 1.64 0.38 1vveA31 LEU 71 HG -0.02 -0.10 0.22 -0.04 1.64 1.69 1vveA31 LEU 71 HD13 -0.00 -0.03 -0.03 -0.04 0.93 0.82 1vveA31 LEU 71 HD23 -0.48 0.07 0.03 -0.04 0.89 0.47 1vveA31 SER 72 H 0.08 0.24 0.06 -0.55 8.46 8.29 1vveA31 SER 72 HA -0.04 0.10 0.43 -0.75 4.49 4.23 1vveA31 SER 72 HB2 0.05 0.01 0.04 -0.04 3.95 4.01 1vveA31 SER 72 HB3 0.12 -0.02 0.02 -0.04 3.93 4.01 1vveA31 SER 73 H -0.06 0.09 -0.51 -0.55 8.46 7.43 1vveA31 SER 73 HA -0.03 0.09 0.46 -0.75 4.49 4.26 1vveA31 SER 73 HB2 -0.07 0.01 0.16 -0.04 3.95 4.01 1vveA31 SER 73 HB3 -0.12 -0.05 0.22 -0.04 3.93 3.94 1vveA31 GLY 74 H -0.04 0.08 -0.05 -0.55 8.43 7.87 1vveA31 GLY 74 HA2 0.02 0.11 0.46 -0.51 4.01 4.09 1vveA31 GLY 74 HA3 0.01 0.02 0.29 -0.51 4.01 3.82 1vveA31 PHE 75 H 0.18 0.19 -0.01 -0.55 8.34 8.15 1vveA31 PHE 75 HA 0.16 0.09 0.57 -0.75 4.62 4.69 1vveA31 PHE 75 HB2 -0.09 0.03 0.07 -0.04 3.15 3.12 1vveA31 PHE 75 HB3 -0.07 -0.02 0.16 -0.04 3.06 3.10 1vveA31 PHE 75 HD2 -0.02 -0.02 -0.02 -0.04 7.28 7.19 1vveA31 PHE 75 HE2 -0.82 0.01 -0.05 -0.04 7.38 6.47 1vveA31 PHE 75 HZ -0.07 -0.02 -0.06 -0.04 7.32 7.13 1vveA31 LYS 76 H 0.20 0.21 0.15 -0.55 8.42 8.43 1vveA31 LYS 76 HA -0.42 0.01 0.45 -0.75 4.32 3.61 1vveA31 LYS 76 HB2 -0.19 -0.01 0.06 -0.04 1.87 1.69 1vveA31 LYS 76 HB3 -0.52 0.02 0.08 -0.04 1.79 1.33 1vveA31 LYS 76 HG2 -0.31 0.11 0.08 -0.04 1.46 1.30 1vveA31 LYS 76 HG3 -0.64 -0.11 -0.40 -0.04 1.46 0.28 1vveA31 LYS 76 HD2 -0.26 -0.20 0.12 -0.04 1.69 1.31 1vveA31 LYS 76 HD3 -0.23 0.01 0.10 -0.04 1.68 1.52 1vveA31 LYS 76 HE2 -0.12 0.00 0.04 -0.04 2.99 2.87 1vveA31 LYS 76 HE3 -0.14 0.06 0.05 -0.04 2.99 2.91 1vveA31 ARG 77 H -0.42 0.08 0.15 -0.55 8.46 7.72 1vveA31 ARG 77 HA -0.27 0.06 0.35 -0.75 4.34 3.72 1vveA31 ARG 77 HB2 -0.18 -0.07 0.20 -0.04 1.90 1.80 1vveA31 ARG 77 HB3 -0.07 0.03 0.01 -0.04 1.80 1.72 1vveA31 ARG 77 HG2 0.00 -0.00 0.05 -0.04 1.67 1.68 1vveA31 ARG 77 HG3 -0.15 0.04 0.07 -0.04 1.67 1.59 1vveA31 ARG 77 HD2 -0.12 0.01 0.07 -0.04 3.22 3.14 1vveA31 ARG 77 HD3 -0.08 -0.01 0.06 -0.04 3.22 3.15 1vveA31 SER 78 H -0.32 0.01 -0.12 -0.55 8.46 7.48 1vveA31 SER 78 HA -0.06 0.25 0.91 -0.75 4.49 4.83 1vveA31 SER 78 HB2 -0.06 0.06 0.05 -0.04 3.95 3.95 1vveA31 SER 78 HB3 -0.08 -0.06 -0.05 -0.04 3.93 3.70 1vveA31 TYR 79 H 0.12 0.23 0.12 -0.55 8.29 8.21 1vveA31 TYR 79 HA 0.01 0.17 0.82 -0.75 4.56 4.80 1vveA31 TYR 79 HB2 -0.09 0.00 0.02 -0.04 3.06 2.95 1vveA31 TYR 79 HB3 -0.23 -0.06 0.12 -0.04 2.98 2.77 1vveA31 TYR 79 HD2 0.34 0.07 -0.07 -0.04 7.15 7.45 1vveA31 TYR 79 HE2 0.38 -0.03 0.03 -0.04 6.85 7.19 1vveA31 SER 80 H 0.05 0.12 0.02 -0.55 8.46 8.09 1vveA31 SER 80 HA -0.00 0.32 0.48 -0.75 4.49 4.53 1vveA31 SER 80 HB2 0.01 -0.07 -0.24 -0.04 3.95 3.62 1vveA31 SER 80 HB3 0.03 -0.03 -0.07 -0.04 3.93 3.82 1vveA31 TYR 81 H 0.02 0.44 0.14 -0.55 8.29 8.35 1vveA31 TYR 81 HA -0.10 -0.08 0.17 -0.75 4.56 3.80 1vveA31 TYR 81 HB2 -0.04 -0.14 -0.03 -0.04 3.06 2.81 1vveA31 TYR 81 HB3 -0.03 0.03 -0.34 -0.04 2.98 2.59 1vveA31 TYR 81 HD2 -0.02 -0.03 0.03 -0.04 7.15 7.09 1vveA31 TYR 81 HE2 -0.00 -0.02 0.04 -0.04 6.85 6.84 1vveA31 ASN 82 H -0.13 -0.12 -0.73 -0.55 8.53 7.00 1vveA31 ASN 82 HA -0.21 0.02 0.22 -0.75 4.76 4.04 1vveA31 ASN 82 HB2 -0.37 0.29 -0.30 -0.04 2.88 2.45 1vveA31 ASN 82 HB3 -0.10 -0.05 0.10 -0.04 2.79 2.70 1vveA31 ASN 82 HD21 -0.14 0.05 0.04 -0.04 7.03 6.94 1vveA31 ASN 82 HD22 -0.09 -0.03 0.05 -0.04 7.74 7.63 1vveA31 ASP 83 H -0.01 0.16 0.13 -0.55 8.40 8.13 1vveA31 ASP 83 HA 0.11 0.03 0.44 -0.75 4.63 4.46 1vveA31 ASP 83 HB2 0.17 -0.06 -0.09 -0.04 2.71 2.69 1vveA31 ASP 83 HB3 0.44 0.05 0.22 -0.04 2.70 3.38 1vveA31 ASN 84 H 0.08 0.00 0.04 -0.55 8.53 8.11 1vveA31 ASN 84 HA 0.23 0.27 0.64 -0.75 4.76 5.15 1vveA31 ASN 84 HB2 0.05 0.03 -0.10 -0.04 2.88 2.81 1vveA31 ASN 84 HB3 0.05 -0.05 0.01 -0.04 2.79 2.75 1vveA31 ASN 84 HD21 0.01 0.02 -0.10 -0.04 7.03 6.92 1vveA31 ASN 84 HD22 0.01 -0.02 -0.04 -0.04 7.74 7.65 1vveA31 VAL 85 H -0.00 1.03 0.45 -0.55 8.24 9.16 1vveA31 VAL 85 HA -0.16 0.07 0.95 -0.75 4.13 4.24 1vveA31 VAL 85 HB -0.69 -0.03 -0.05 -0.04 2.12 1.30 1vveA31 VAL 85 HG13 -0.12 0.06 -0.16 -0.04 0.97 0.71 1vveA31 VAL 85 HG23 -1.17 0.04 0.09 -0.04 0.95 -0.14 1vveA31 ASP 86 H -0.18 0.07 0.13 -0.55 8.40 7.87 1vveA31 ASP 86 HA -0.15 0.16 0.67 -0.75 4.63 4.56 1vveA31 ASP 86 HB2 -0.07 -0.02 0.13 -0.04 2.71 2.71 1vveA31 ASP 86 HB3 -0.08 -0.14 0.11 -0.04 2.70 2.55 1vveA31 PHE 87 H 0.02 0.48 -0.10 -0.55 8.34 8.18 1vveA31 PHE 87 HA -0.04 0.06 0.78 -0.75 4.62 4.66 1vveA31 PHE 87 HB2 -0.05 -0.14 0.12 -0.04 3.15 3.04 1vveA31 PHE 87 HB3 -0.07 0.13 -0.05 -0.04 3.06 3.02 1vveA31 PHE 87 HD2 -0.08 0.07 -0.36 -0.04 7.28 6.87 1vveA31 PHE 87 HE2 -0.21 0.08 -0.13 -0.04 7.38 7.07 1vveA31 PHE 87 HZ -0.64 -0.18 -0.09 -0.04 7.32 6.38 1vveA31 LYS 88 H 0.19 1.12 0.52 -0.55 8.42 9.69 1vveA31 LYS 88 HA 0.04 0.10 0.81 -0.75 4.32 4.52 1vveA31 LYS 88 HB2 0.14 -0.28 -0.01 -0.04 1.87 1.68 1vveA31 LYS 88 HB3 0.11 -0.00 -0.22 -0.04 1.79 1.63 1vveA31 LYS 88 HG2 0.03 -0.02 0.09 -0.04 1.46 1.52 1vveA31 LYS 88 HG3 0.06 -0.04 -0.04 -0.04 1.46 1.40 1vveA31 LYS 88 HD2 0.05 -0.01 -0.03 -0.04 1.69 1.66 1vveA31 LYS 88 HD3 0.16 -0.06 -0.09 -0.04 1.68 1.65 1vveA31 LYS 88 HE2 0.03 -0.12 -0.41 -0.04 2.99 2.45 1vveA31 LYS 88 HE3 -0.01 0.18 -0.08 -0.04 2.99 3.03 1vveA31 CYS 89 H -0.02 0.14 0.12 -0.55 8.50 8.19 1vveA31 CYS 89 HA -0.15 0.11 0.88 -0.75 4.58 4.66 1vveA31 CYS 89 HB2 0.01 -0.07 0.09 -0.04 2.97 2.95 1vveA31 CYS 89 HB3 0.03 0.18 0.08 -0.04 2.97 3.22 1vveA31 LYS 90 H -0.31 0.47 0.17 -0.55 8.42 8.20 1vveA31 LYS 90 HA -0.26 -0.03 0.24 -0.75 4.32 3.52 1vveA31 LYS 90 HB2 -0.29 0.43 0.23 -0.04 1.87 2.20 1vveA31 LYS 90 HB3 -0.17 -0.10 0.14 -0.04 1.79 1.62 1vveA31 LYS 90 HG2 -0.30 -0.03 -0.06 -0.04 1.46 1.02 1vveA31 LYS 90 HG3 -0.16 -0.08 0.03 -0.04 1.46 1.21 1vveA31 LYS 90 HD2 -0.11 0.00 -0.07 -0.04 1.69 1.47 1vveA31 LYS 90 HD3 -0.07 0.02 -0.04 -0.04 1.68 1.54 1vveA31 LYS 90 HE2 0.03 0.00 -0.02 -0.04 2.99 2.97 1vveA31 LYS 90 HE3 -0.02 -0.03 0.01 -0.04 2.99 2.91 1vveA31 TYR 91 H -0.12 0.06 -0.03 -0.55 8.29 7.64 1vveA31 TYR 91 HA 0.01 0.18 0.62 -0.75 4.56 4.62 1vveA31 TYR 91 HB2 -0.24 -0.00 0.04 -0.04 3.06 2.82 1vveA31 TYR 91 HB3 0.24 -0.05 0.04 -0.04 2.98 3.17 1vveA31 TYR 91 HD2 -0.03 -0.05 0.02 -0.04 7.15 7.05 1vveA31 TYR 91 HE2 -0.00 -0.00 -0.01 -0.04 6.85 6.80 1vveA31 GLY 92 H 0.46 0.10 0.06 -0.55 8.43 8.50 1vveA31 GLY 92 HA2 0.13 0.13 0.40 -0.51 4.01 4.17 1vveA31 GLY 92 HA3 0.14 -0.03 0.40 -0.51 4.01 4.01 1vveA31 TYR 93 H 0.29 1.02 0.10 -0.55 8.29 9.15 1vveA31 TYR 93 HA 0.00 0.16 0.85 -0.75 4.56 4.82 1vveA31 TYR 93 HB2 -0.00 -0.00 -0.13 -0.04 3.06 2.88 1vveA31 TYR 93 HB3 -0.02 -0.16 -0.24 -0.04 2.98 2.53 1vveA31 TYR 93 HD2 0.03 -0.07 -0.92 -0.04 7.15 6.16 1vveA31 TYR 93 HE2 -0.04 -0.03 -0.14 -0.04 6.85 6.61 1vveA31 LYS 94 H 0.03 0.68 0.23 -0.55 8.42 8.80 1vveA31 LYS 94 HA 0.03 0.18 0.90 -0.75 4.32 4.67 1vveA31 LYS 94 HB2 -0.01 -0.05 0.09 -0.04 1.87 1.86 1vveA31 LYS 94 HB3 -0.00 0.02 -0.04 -0.04 1.79 1.73 1vveA31 LYS 94 HG2 -0.01 0.04 -0.14 -0.04 1.46 1.30 1vveA31 LYS 94 HG3 -0.03 -0.04 -0.47 -0.04 1.46 0.88 1vveA31 LYS 94 HD2 -0.05 -0.04 -0.07 -0.04 1.69 1.49 1vveA31 LYS 94 HD3 -0.03 0.01 -0.05 -0.04 1.68 1.56 1vveA31 LYS 94 HE2 -0.05 0.05 -0.06 -0.04 2.99 2.89 1vveA31 LYS 94 HE3 -0.12 -0.04 -0.00 -0.04 2.99 2.79 1vveA31 LEU 95 H 0.02 0.21 -0.03 -0.55 8.37 8.03 1vveA31 LEU 95 HA -0.02 0.01 -0.24 -0.75 4.35 3.35 1vveA31 LEU 95 HB2 0.02 -0.02 0.05 -0.04 1.64 1.65 1vveA31 LEU 95 HB3 -0.01 -0.05 -0.20 -0.04 1.64 1.34 1vveA31 LEU 95 HG -0.01 -0.07 -0.23 -0.04 1.64 1.29 1vveA31 LEU 95 HD13 0.04 -0.02 -0.11 -0.04 0.93 0.80 1vveA31 LEU 95 HD23 -0.02 0.05 -0.35 -0.04 0.89 0.53 1vveA31 SER 96 H -0.01 1.04 0.51 -0.55 8.46 9.45 1vveA31 SER 96 HA -0.01 0.02 0.49 -0.75 4.49 4.24 1vveA31 SER 96 HB2 -0.01 -0.03 0.17 -0.04 3.95 4.05 1vveA31 SER 96 HB3 -0.01 0.19 0.39 -0.04 3.93 4.46 1vveA31 GLY 97 H -0.00 0.27 0.12 -0.55 8.43 8.28 1vveA31 GLY 97 HA2 -0.00 -0.02 0.34 -0.51 4.01 3.82 1vveA31 GLY 97 HA3 -0.02 0.25 0.63 -0.51 4.01 4.36 1vveA31 SER 98 H -0.01 0.07 -0.17 -0.55 8.46 7.80 1vveA31 SER 98 HA 0.05 -0.00 0.50 -0.75 4.49 4.28 1vveA31 SER 98 HB2 0.05 0.10 -0.65 -0.04 3.95 3.41 1vveA31 SER 98 HB3 0.12 0.05 -0.07 -0.04 3.93 3.99 1vveA31 SER 99 H 0.06 0.16 0.11 -0.55 8.46 8.25 1vveA31 SER 99 HA 0.17 0.15 0.54 -0.75 4.49 4.59 1vveA31 SER 99 HB2 0.06 0.15 0.24 -0.04 3.95 4.36 1vveA31 SER 99 HB3 0.05 -0.05 0.18 -0.04 3.93 4.07 1vveA31 SER 100 H 0.18 0.24 -0.92 -0.55 8.46 7.41 1vveA31 SER 100 HA -0.05 0.11 0.59 -0.75 4.49 4.39 1vveA31 SER 100 HB2 0.01 -0.02 -0.04 -0.04 3.95 3.86 1vveA31 SER 100 HB3 0.03 0.06 -0.43 -0.04 3.93 3.55 1vveA31 SER 101 H -0.08 0.47 0.19 -0.55 8.46 8.50 1vveA31 SER 101 HA 0.20 0.26 0.74 -0.75 4.49 4.93 1vveA31 SER 101 HB2 0.32 -0.06 -0.12 -0.04 3.95 4.05 1vveA31 SER 101 HB3 0.52 -0.04 -0.42 -0.04 3.93 3.95 1vveA31 THR 102 H 0.27 0.93 0.25 -0.55 8.28 9.18 1vveA31 THR 102 HA 0.42 0.23 0.76 -0.75 4.39 5.05 1vveA31 THR 102 HB -0.00 0.01 -0.14 -0.04 4.32 4.14 1vveA31 THR 102 HG23 0.00 0.04 -0.47 -0.04 1.22 0.76 1vveA31 CYS 103 H -0.46 0.78 0.21 -0.55 8.50 8.48 1vveA31 CYS 103 HA -1.53 0.05 0.45 -0.75 4.58 2.80 1vveA31 CYS 103 HB2 -1.42 0.03 0.13 -0.04 2.97 1.67 1vveA31 CYS 103 HB3 -0.39 0.11 0.18 -0.04 2.97 2.82 1vveA31 SER 104 H -0.26 0.25 0.56 -0.55 8.46 8.47 1vveA31 SER 104 HA 0.08 0.08 0.36 -0.75 4.49 4.26 1vveA31 SER 104 HB2 0.06 -0.03 0.15 -0.04 3.95 4.09 1vveA31 SER 104 HB3 -0.01 -0.06 0.20 -0.04 3.93 4.02 1vveA31 PRO 105 HA -0.01 0.04 0.51 -0.51 4.44 4.47 1vveA31 PRO 105 HB2 -0.08 0.02 -0.02 -0.04 2.28 2.16 1vveA31 PRO 105 HB3 -0.20 0.06 0.02 -0.04 2.02 1.86 1vveA31 PRO 105 HG2 -0.03 0.02 0.02 -0.04 2.03 1.99 1vveA31 PRO 105 HG3 -0.16 0.08 0.07 -0.04 2.03 1.97 1vveA31 PRO 105 HD2 0.07 0.09 0.19 -0.04 3.68 3.99 1vveA31 PRO 105 HD3 0.33 0.21 0.22 -0.04 3.65 4.36 1vveA31 GLY 106 H -0.04 0.23 0.05 -0.55 8.43 8.12 1vveA31 GLY 106 HA2 -0.02 0.01 0.41 -0.51 4.01 3.90 1vveA31 GLY 106 HA3 -0.02 0.11 0.55 -0.51 4.01 4.15 1vveA31 ASN 107 H -0.05 0.43 -0.74 -0.55 8.53 7.63 1vveA31 ASN 107 HA -0.07 0.03 -0.16 -0.75 4.76 3.81 1vveA31 ASN 107 HB2 -0.02 0.01 -0.23 -0.04 2.88 2.60 1vveA31 ASN 107 HB3 -0.01 -0.10 0.19 -0.04 2.79 2.83 1vveA31 ASN 107 HD21 -0.02 -0.08 0.06 -0.04 7.03 6.94 1vveA31 ASN 107 HD22 -0.01 -0.12 0.06 -0.04 7.74 7.63 1vveA31 THR 108 H -0.16 0.34 0.01 -0.55 8.28 7.92 1vveA31 THR 108 HA -0.00 0.11 0.55 -0.75 4.39 4.29 1vveA31 THR 108 HB 0.01 -0.02 -0.21 -0.04 4.32 4.06 1vveA31 THR 108 HG23 0.05 -0.00 0.04 -0.04 1.22 1.27 1vveA31 TRP 109 H 0.22 0.17 0.03 -0.55 7.97 7.85 1vveA31 TRP 109 HA 0.02 0.15 0.64 -0.75 4.62 4.68 1vveA31 TRP 109 HB2 0.05 -0.05 0.12 -0.04 3.23 3.31 1vveA31 TRP 109 HB3 0.11 0.12 -0.03 -0.04 3.23 3.39 1vveA31 TRP 109 HD1 0.06 0.03 -0.42 -0.04 7.22 6.85 1vveA31 TRP 109 HE1 -0.08 -0.00 -0.43 -0.04 10.20 9.65 1vveA31 TRP 109 HE3 -0.01 0.01 -0.54 -0.04 7.59 7.00 1vveA31 TRP 109 HZ2 -3.18 0.04 -0.07 -0.04 7.44 4.19 1vveA31 TRP 109 HZ3 -0.12 0.15 0.06 -0.04 7.13 7.18 1vveA31 TRP 109 HH2 -0.37 0.19 0.15 -0.04 7.19 7.12 1vveA31 LYS 110 H 0.10 0.35 0.15 -0.55 8.42 8.48 1vveA31 LYS 110 HA 0.13 -0.05 0.50 -0.75 4.32 4.16 1vveA31 LYS 110 HB2 0.07 0.06 0.14 -0.04 1.87 2.10 1vveA31 LYS 110 HB3 0.07 -0.00 0.02 -0.04 1.79 1.84 1vveA31 LYS 110 HG2 0.05 -0.08 -0.30 -0.04 1.46 1.08 1vveA31 LYS 110 HG3 0.04 0.02 -0.05 -0.04 1.46 1.44 1vveA31 LYS 110 HD2 0.08 -0.02 -0.10 -0.04 1.69 1.60 1vveA31 LYS 110 HD3 0.06 -0.02 -0.23 -0.04 1.68 1.45 1vveA31 LYS 110 HE2 0.04 0.01 -0.04 -0.04 2.99 2.96 1vveA31 LYS 110 HE3 0.05 -0.00 -0.01 -0.04 2.99 2.98 1vveA31 PRO 111 HA 0.09 -0.03 0.36 -0.51 4.44 4.35 1vveA31 PRO 111 HB2 0.06 0.13 0.00 -0.04 2.28 2.43 1vveA31 PRO 111 HB3 0.06 -0.04 0.12 -0.04 2.02 2.13 1vveA31 PRO 111 HG2 0.10 0.10 -0.02 -0.04 2.03 2.17 1vveA31 PRO 111 HG3 0.07 -0.02 0.11 -0.04 2.03 2.15 1vveA31 PRO 111 HD2 0.15 0.30 0.49 -0.04 3.68 4.57 1vveA31 PRO 111 HD3 0.09 0.01 0.25 -0.04 3.65 3.96 1vveA31 GLU 112 H 0.07 -0.01 0.12 -0.55 8.60 8.24 1vveA31 GLU 112 HA 0.09 -0.02 0.43 -0.75 4.29 4.03 1vveA31 GLU 112 HB2 0.04 -0.09 0.18 -0.04 2.09 2.17 1vveA31 GLU 112 HB3 0.01 0.14 0.01 -0.04 1.99 2.11 1vveA31 GLU 112 HG2 0.03 0.03 0.07 -0.04 2.34 2.42 1vveA31 GLU 112 HG3 0.05 -0.04 0.09 -0.04 2.34 2.40 1vveA31 LEU 113 H 0.05 -0.05 0.22 -0.55 8.37 8.05 1vveA31 LEU 113 HA -0.24 0.07 0.33 -0.75 4.35 3.76 1vveA31 LEU 113 HB2 -0.13 -0.17 0.09 -0.04 1.64 1.39 1vveA31 LEU 113 HB3 -0.47 0.17 0.13 -0.04 1.64 1.43 1vveA31 LEU 113 HG -0.17 0.19 0.12 -0.04 1.64 1.74 1vveA31 LEU 113 HD13 0.04 0.02 0.02 -0.04 0.93 0.97 1vveA31 LEU 113 HD23 0.14 -0.04 0.14 -0.04 0.89 1.10 1vveA31 PRO 114 HA -0.11 0.03 0.27 -0.51 4.44 4.11 1vveA31 PRO 114 HB2 -0.12 -0.11 -0.28 -0.04 2.28 1.73 1vveA31 PRO 114 HB3 -0.05 -0.11 -0.20 -0.04 2.02 1.63 1vveA31 PRO 114 HG2 -0.59 0.05 -0.08 -0.04 2.03 1.37 1vveA31 PRO 114 HG3 0.01 0.18 0.12 -0.04 2.03 2.30 1vveA31 PRO 114 HD2 -1.70 0.09 0.11 -0.04 3.68 2.14 1vveA31 PRO 114 HD3 -0.70 0.18 0.12 -0.04 3.65 3.22 1vveA31 LYS 115 H -0.07 0.14 -0.30 -0.55 8.42 7.63 1vveA31 LYS 115 HA -0.10 0.07 0.86 -0.75 4.32 4.39 1vveA31 LYS 115 HB2 -0.05 0.07 -0.02 -0.04 1.87 1.82 1vveA31 LYS 115 HB3 -0.03 0.09 0.31 -0.04 1.79 2.12 1vveA31 LYS 115 HG2 -0.00 -0.05 -0.06 -0.04 1.46 1.31 1vveA31 LYS 115 HG3 -0.01 0.08 -0.36 -0.04 1.46 1.13 1vveA31 LYS 115 HD2 -0.04 -0.00 -0.01 -0.04 1.69 1.59 1vveA31 LYS 115 HD3 -0.02 0.00 -0.01 -0.04 1.68 1.61 1vveA31 LYS 115 HE2 0.00 -0.01 -0.06 -0.04 2.99 2.88 1vveA31 LYS 115 HE3 -0.02 0.01 -0.05 -0.04 2.99 2.89 1vveA31 CYS 116 H -0.10 0.29 -0.07 -0.55 8.50 8.07 1vveA31 CYS 116 HA 0.04 -0.09 0.09 -0.75 4.58 3.86 1vveA31 CYS 116 HB2 -0.14 -0.07 -0.11 -0.04 2.97 2.61 1vveA31 CYS 116 HB3 -0.14 0.07 0.23 -0.04 2.97 3.09 1vveA31 VAL 117 H 0.10 0.34 0.22 -0.55 8.24 8.36 1vveA31 VAL 117 HA 0.25 0.18 0.81 -0.75 4.13 4.61 1vveA31 VAL 117 HB -0.01 -0.03 0.14 -0.04 2.12 2.18 1vveA31 VAL 117 HG13 0.03 -0.00 -0.11 -0.04 0.97 0.84 1vveA31 VAL 117 HG23 0.01 0.01 0.26 -0.04 0.95 1.18 1vveA31 ARG 118 H -0.14 0.24 0.08 -0.55 8.46 8.09 1vveA31 ARG 118 HA -0.46 0.27 0.79 -0.75 4.34 4.19 1vveA31 ARG 118 HB2 -0.62 0.05 0.04 -0.04 1.90 1.33 1vveA31 ARG 118 HB3 -2.36 0.04 -0.28 -0.04 1.80 -0.84 1vveA31 ARG 118 HG2 -0.21 0.02 -0.04 -0.04 1.67 1.41 1vveA31 ARG 118 HG3 -0.21 -0.03 0.10 -0.04 1.67 1.49 1vveA31 ARG 118 HD2 -0.23 0.03 0.01 -0.04 3.22 2.99 1vveA31 ARG 118 HD3 -0.09 -0.00 -0.01 -0.04 3.22 3.08