============================================================================= 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 27.122 23.272 16.532 -99.200 -91.000 TYR 17 0.840 34.608 13.400 21.151 -99.200 -91.000 PHE 20 1.000 31.060 17.849 5.930 -99.200 -91.000 TYR 21 0.840 27.346 14.576 13.983 -99.200 -91.000 TYR 29 0.840 21.842 21.802 18.780 -99.200 -91.000 TYR 35 0.840 21.073 30.149 30.418 -99.200 -91.000 TRP 50 1.040 22.174 19.521 11.572 -99.200 -91.000 TRP6 50 1.020 22.996 17.827 13.054 -99.200 -91.000 HIS 63 0.900 17.329 18.978 49.366 -99.200 -91.000 TYR 70 0.840 18.128 6.407 53.129 -99.200 -91.000 PHE 75 1.000 20.918 15.413 49.724 -99.200 -91.000 TYR 79 0.840 19.766 17.078 44.434 -99.200 -91.000 TYR 81 0.840 19.713 17.499 31.727 -99.200 -91.000 PHE 87 1.000 14.561 8.820 45.845 -99.200 -91.000 TYR 91 0.840 14.045 -0.700 60.596 -99.200 -91.000 TYR 93 0.840 8.936 0.320 56.648 -99.200 -91.000 TRP 109 1.040 14.700 15.413 43.266 -99.200 -91.000 TRP6 109 1.020 16.672 14.442 42.310 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vveA23 VAL 1 HA 0.02 -0.05 0.18 -0.75 4.13 3.52 1vveA23 VAL 1 HB -0.02 -0.07 -0.07 -0.04 2.12 1.92 1vveA23 VAL 1 HG13 -0.02 0.04 -0.22 -0.04 0.97 0.72 1vveA23 VAL 1 HG23 -0.01 0.02 -0.02 -0.04 0.95 0.90 1vveA23 LYS 2 H 0.03 0.15 0.13 -0.55 8.42 8.17 1vveA23 LYS 2 HA 0.09 0.18 0.88 -0.75 4.32 4.71 1vveA23 LYS 2 HB2 0.13 0.03 -0.07 -0.04 1.87 1.91 1vveA23 LYS 2 HB3 0.18 -0.03 -0.01 -0.04 1.79 1.89 1vveA23 LYS 2 HG2 0.39 0.01 -0.01 -0.04 1.46 1.81 1vveA23 LYS 2 HG3 0.47 -0.18 0.10 -0.04 1.46 1.81 1vveA23 LYS 2 HD2 0.09 -0.03 -0.01 -0.04 1.69 1.69 1vveA23 LYS 2 HD3 0.10 0.22 0.12 -0.04 1.68 2.08 1vveA23 LYS 2 HE2 0.06 0.07 -0.55 -0.04 2.99 2.52 1vveA23 LYS 2 HE3 0.09 -0.06 -0.13 -0.04 2.99 2.85 1vveA23 CYS 3 H 0.12 0.06 0.11 -0.55 8.50 8.24 1vveA23 CYS 3 HA -0.01 0.14 0.63 -0.75 4.58 4.59 1vveA23 CYS 3 HB2 -0.26 0.11 -0.07 -0.04 2.97 2.72 1vveA23 CYS 3 HB3 -0.08 -0.18 -0.02 -0.04 2.97 2.65 1vveA23 GLN 4 H -0.07 0.14 0.07 -0.55 8.47 8.07 1vveA23 GLN 4 HA -0.60 0.06 0.67 -0.75 4.36 3.74 1vveA23 GLN 4 HB2 -0.29 -0.02 0.18 -0.04 2.15 1.98 1vveA23 GLN 4 HB3 -0.72 -0.07 0.10 -0.04 2.02 1.29 1vveA23 GLN 4 HG2 0.04 0.06 -0.09 -0.04 2.40 2.37 1vveA23 GLN 4 HG3 -0.06 0.06 -0.03 -0.04 2.39 2.32 1vveA23 GLN 4 HE21 0.03 0.06 -0.02 -0.04 6.97 7.00 1vveA23 GLN 4 HE22 0.02 -0.00 -0.01 -0.04 7.69 7.65 1vveA23 SER 5 H -0.07 0.06 0.23 -0.55 8.46 8.14 1vveA23 SER 5 HA 0.18 0.01 0.33 -0.75 4.49 4.26 1vveA23 SER 5 HB2 0.26 0.02 0.15 -0.04 3.95 4.33 1vveA23 SER 5 HB3 0.06 -0.08 0.25 -0.04 3.93 4.12 1vveA23 PRO 6 HA -1.17 0.06 0.39 -0.51 4.44 3.21 1vveA23 PRO 6 HB2 -0.66 0.18 -0.06 -0.04 2.28 1.70 1vveA23 PRO 6 HB3 -2.66 -0.08 0.01 -0.04 2.02 -0.75 1vveA23 PRO 6 HG2 -0.41 0.04 -0.07 -0.04 2.03 1.54 1vveA23 PRO 6 HG3 -0.57 -0.06 -0.08 -0.04 2.03 1.28 1vveA23 PRO 6 HD2 0.16 0.06 0.13 -0.04 3.68 3.98 1vveA23 PRO 6 HD3 -0.16 0.11 0.04 -0.04 3.65 3.59 1vveA23 PRO 7 HA -0.28 0.06 0.42 -0.51 4.44 4.12 1vveA23 PRO 7 HB2 -0.14 0.08 0.06 -0.04 2.28 2.25 1vveA23 PRO 7 HB3 -0.12 -0.01 0.10 -0.04 2.02 1.94 1vveA23 PRO 7 HG2 -0.12 0.10 -0.01 -0.04 2.03 1.96 1vveA23 PRO 7 HG3 -0.06 0.01 0.05 -0.04 2.03 1.99 1vveA23 PRO 7 HD2 -0.50 0.06 0.14 -0.04 3.68 3.34 1vveA23 PRO 7 HD3 -0.32 0.12 0.17 -0.04 3.65 3.58 1vveA23 SER 8 H -0.15 0.02 0.10 -0.55 8.46 7.89 1vveA23 SER 8 HA -0.23 0.05 0.31 -0.75 4.49 3.87 1vveA23 SER 8 HB2 -0.12 0.05 0.03 -0.04 3.95 3.87 1vveA23 SER 8 HB3 -0.10 0.04 0.13 -0.04 3.93 3.96 1vveA23 ILE 9 H -0.22 0.26 -0.06 -0.55 8.25 7.68 1vveA23 ILE 9 HA -0.10 0.17 0.62 -0.75 4.18 4.12 1vveA23 ILE 9 HB -0.04 -0.03 0.04 -0.04 1.89 1.81 1vveA23 ILE 9 HG12 -1.07 0.08 -0.32 -0.04 1.49 0.14 1vveA23 ILE 9 HG13 -0.37 -0.16 -0.37 -0.04 1.21 0.27 1vveA23 ILE 9 HG23 0.03 0.04 -0.16 -0.04 0.93 0.80 1vveA23 ILE 9 HD13 -0.04 0.04 -0.21 -0.04 0.88 0.63 1vveA23 SER 10 H -0.04 0.22 0.06 -0.55 8.46 8.16 1vveA23 SER 10 HA -0.07 -0.00 0.34 -0.75 4.49 4.00 1vveA23 SER 10 HB2 -0.04 0.04 0.16 -0.04 3.95 4.07 1vveA23 SER 10 HB3 -0.05 0.03 0.09 -0.04 3.93 3.95 1vveA23 ASN 11 H -0.10 0.08 0.30 -0.55 8.53 8.25 1vveA23 ASN 11 HA -0.14 -0.03 0.39 -0.75 4.76 4.23 1vveA23 ASN 11 HB2 -0.21 0.01 -0.41 -0.04 2.88 2.23 1vveA23 ASN 11 HB3 -0.34 -0.02 0.25 -0.04 2.79 2.63 1vveA23 ASN 11 HD21 -0.17 0.03 0.03 -0.04 7.03 6.87 1vveA23 ASN 11 HD22 -0.08 -0.02 0.03 -0.04 7.74 7.62 1vveA23 GLY 12 H -0.15 0.38 -0.69 -0.55 8.43 7.43 1vveA23 GLY 12 HA2 -0.15 -0.06 0.84 -0.51 4.01 4.13 1vveA23 GLY 12 HA3 -0.14 0.19 0.19 -0.51 4.01 3.74 1vveA23 ARG 13 H -0.13 0.62 -0.25 -0.55 8.46 8.14 1vveA23 ARG 13 HA -0.18 0.14 0.70 -0.75 4.34 4.25 1vveA23 ARG 13 HB2 -0.17 -0.01 -0.09 -0.04 1.90 1.59 1vveA23 ARG 13 HB3 -0.13 0.07 -0.12 -0.04 1.80 1.57 1vveA23 ARG 13 HG2 -0.10 -0.04 -0.58 -0.04 1.67 0.90 1vveA23 ARG 13 HG3 -0.09 -0.13 -0.41 -0.04 1.67 1.00 1vveA23 ARG 13 HD2 -0.06 0.07 -0.22 -0.04 3.22 2.96 1vveA23 ARG 13 HD3 -0.09 0.00 -0.14 -0.04 3.22 2.95 1vveA23 HIS 14 H -0.31 0.22 0.02 -0.55 8.41 7.79 1vveA23 HIS 14 HA -0.03 0.07 0.86 -0.75 4.63 4.78 1vveA23 HIS 14 HB2 0.04 -0.03 -0.11 -0.04 3.26 3.12 1vveA23 HIS 14 HB3 -0.88 0.10 -0.34 -0.04 3.20 2.04 1vveA23 HIS 14 HD2 -0.27 -0.16 -0.23 -0.04 6.97 6.27 1vveA23 HIS 14 HE1 -0.09 -0.17 -0.02 -0.04 7.75 7.43 1vveA23 ASN 15 H 0.02 0.42 0.07 -0.55 8.53 8.50 1vveA23 ASN 15 HA -0.13 0.12 0.87 -0.75 4.76 4.85 1vveA23 ASN 15 HB2 -0.16 -0.03 -0.18 -0.04 2.88 2.48 1vveA23 ASN 15 HB3 -0.08 0.03 0.10 -0.04 2.79 2.79 1vveA23 ASN 15 HD21 -0.13 0.00 -0.04 -0.04 7.03 6.83 1vveA23 ASN 15 HD22 -0.13 -0.02 -0.02 -0.04 7.74 7.52 1vveA23 GLY 16 H 0.04 0.12 0.02 -0.55 8.43 8.06 1vveA23 GLY 16 HA2 0.08 0.25 0.96 -0.51 4.01 4.78 1vveA23 GLY 16 HA3 0.25 -0.04 0.41 -0.51 4.01 4.12 1vveA23 TYR 17 H 0.25 0.11 0.16 -0.55 8.29 8.26 1vveA23 TYR 17 HA 0.04 0.14 0.59 -0.75 4.56 4.57 1vveA23 TYR 17 HB2 0.10 -0.05 -0.26 -0.04 3.06 2.81 1vveA23 TYR 17 HB3 0.06 -0.01 0.14 -0.04 2.98 3.14 1vveA23 TYR 17 HD2 0.04 -0.03 0.03 -0.04 7.15 7.16 1vveA23 TYR 17 HE2 0.03 -0.03 0.02 -0.04 6.85 6.83 1vveA23 GLU 18 H 0.06 0.14 0.18 -0.55 8.60 8.45 1vveA23 GLU 18 HA 0.03 0.12 0.56 -0.75 4.29 4.24 1vveA23 GLU 18 HB2 -0.21 0.02 0.05 -0.04 2.09 1.90 1vveA23 GLU 18 HB3 -0.04 0.16 0.00 -0.04 1.99 2.08 1vveA23 GLU 18 HG2 -0.39 -0.13 -0.06 -0.04 2.34 1.71 1vveA23 GLU 18 HG3 -1.23 0.14 -0.16 -0.04 2.34 1.05 1vveA23 ASP 19 H 0.01 0.11 0.17 -0.55 8.40 8.14 1vveA23 ASP 19 HA 0.03 0.18 0.84 -0.75 4.63 4.93 1vveA23 ASP 19 HB2 0.17 -0.03 0.21 -0.04 2.71 3.01 1vveA23 ASP 19 HB3 0.24 0.01 0.05 -0.04 2.70 2.95 1vveA23 PHE 20 H 0.21 0.04 0.17 -0.55 8.34 8.21 1vveA23 PHE 20 HA 0.07 0.15 0.83 -0.75 4.62 4.91 1vveA23 PHE 20 HB2 -0.01 -0.02 0.16 -0.04 3.15 3.23 1vveA23 PHE 20 HB3 0.02 0.02 -0.02 -0.04 3.06 3.03 1vveA23 PHE 20 HD2 0.03 -0.09 -0.07 -0.04 7.28 7.10 1vveA23 PHE 20 HE2 0.03 0.02 -0.03 -0.04 7.38 7.36 1vveA23 PHE 20 HZ 0.03 0.04 -0.02 -0.04 7.32 7.33 1vveA23 TYR 21 H 0.17 1.15 0.41 -0.55 8.29 9.47 1vveA23 TYR 21 HA 0.12 0.17 0.80 -0.75 4.56 4.90 1vveA23 TYR 21 HB2 0.33 0.21 -0.13 -0.04 3.06 3.43 1vveA23 TYR 21 HB3 -0.09 -0.08 -0.19 -0.04 2.98 2.57 1vveA23 TYR 21 HD2 0.38 0.06 -0.11 -0.04 7.15 7.44 1vveA23 TYR 21 HE2 0.18 -0.03 -0.05 -0.04 6.85 6.92 1vveA23 THR 22 H 0.16 -0.01 0.16 -0.55 8.28 8.04 1vveA23 THR 22 HA 0.06 -0.14 0.28 -0.75 4.39 3.84 1vveA23 THR 22 HB 0.04 0.10 0.09 -0.04 4.32 4.51 1vveA23 THR 22 HG23 0.15 -0.01 -0.17 -0.04 1.22 1.14 1vveA23 ASP 23 H -0.01 0.28 0.33 -0.55 8.40 8.45 1vveA23 ASP 23 HA -0.21 0.19 0.63 -0.75 4.63 4.48 1vveA23 ASP 23 HB2 -0.09 -0.15 -0.10 -0.04 2.71 2.33 1vveA23 ASP 23 HB3 -0.05 0.07 -0.02 -0.04 2.70 2.66 1vveA23 GLY 24 H -0.15 0.18 0.40 -0.55 8.43 8.32 1vveA23 GLY 24 HA2 -0.08 -0.01 0.31 -0.51 4.01 3.73 1vveA23 GLY 24 HA3 -0.05 0.02 0.46 -0.51 4.01 3.93 1vveA23 SER 25 H -0.22 0.25 -0.30 -0.55 8.46 7.64 1vveA23 SER 25 HA -0.08 0.19 0.73 -0.75 4.49 4.57 1vveA23 SER 25 HB2 -0.55 -0.11 -0.13 -0.04 3.95 3.12 1vveA23 SER 25 HB3 0.10 0.02 0.06 -0.04 3.93 4.07 1vveA23 VAL 26 H -0.46 0.22 0.12 -0.55 8.24 7.57 1vveA23 VAL 26 HA 0.03 0.20 0.35 -0.75 4.13 3.95 1vveA23 VAL 26 HB -0.05 -0.11 -0.12 -0.04 2.12 1.81 1vveA23 VAL 26 HG13 -0.01 -0.09 -0.21 -0.04 0.97 0.62 1vveA23 VAL 26 HG23 -0.04 0.02 -0.18 -0.04 0.95 0.70 1vveA23 VAL 27 H -0.01 0.32 -0.04 -0.55 8.24 7.95 1vveA23 VAL 27 HA 0.06 0.15 0.78 -0.75 4.13 4.37 1vveA23 VAL 27 HB -0.33 -0.05 -0.02 -0.04 2.12 1.68 1vveA23 VAL 27 HG13 0.20 0.05 -0.39 -0.04 0.97 0.80 1vveA23 VAL 27 HG23 -0.03 0.05 -0.40 -0.04 0.95 0.53 1vveA23 THR 28 H 0.07 0.19 0.03 -0.55 8.28 8.02 1vveA23 THR 28 HA 0.01 0.04 0.28 -0.75 4.39 3.96 1vveA23 THR 28 HB 0.05 0.02 0.08 -0.04 4.32 4.44 1vveA23 THR 28 HG23 0.05 -0.02 -0.11 -0.04 1.22 1.09 1vveA23 TYR 29 H 0.04 0.15 0.29 -0.55 8.29 8.23 1vveA23 TYR 29 HA -0.02 -0.12 0.59 -0.75 4.56 4.25 1vveA23 TYR 29 HB2 -0.04 -0.05 0.21 -0.04 3.06 3.14 1vveA23 TYR 29 HB3 -0.05 0.13 -0.00 -0.04 2.98 3.02 1vveA23 TYR 29 HD2 -0.06 -0.04 -0.11 -0.04 7.15 6.90 1vveA23 TYR 29 HE2 -0.28 -0.06 -0.12 -0.04 6.85 6.36 1vveA23 SER 30 H -0.01 0.21 -0.00 -0.55 8.46 8.11 1vveA23 SER 30 HA -0.00 0.15 0.58 -0.75 4.49 4.46 1vveA23 SER 30 HB2 -0.03 0.06 0.01 -0.04 3.95 3.95 1vveA23 SER 30 HB3 -0.07 -0.14 -0.15 -0.04 3.93 3.53 1vveA23 CYS 31 H -0.03 0.21 0.14 -0.55 8.50 8.28 1vveA23 CYS 31 HA -0.09 0.04 0.77 -0.75 4.58 4.55 1vveA23 CYS 31 HB2 0.03 0.09 -0.12 -0.04 2.97 2.93 1vveA23 CYS 31 HB3 0.03 0.01 -0.06 -0.04 2.97 2.91 1vveA23 ASN 32 H -0.17 0.39 0.21 -0.55 8.53 8.41 1vveA23 ASN 32 HA -0.04 -0.06 0.32 -0.75 4.76 4.23 1vveA23 ASN 32 HB2 -0.23 0.01 0.03 -0.04 2.88 2.65 1vveA23 ASN 32 HB3 0.00 -0.01 -0.01 -0.04 2.79 2.74 1vveA23 ASN 32 HD21 -0.44 -0.07 0.07 -0.04 7.03 6.55 1vveA23 ASN 32 HD22 -0.25 -0.13 0.15 -0.04 7.74 7.47 1vveA23 SER 33 H 0.02 0.05 0.15 -0.55 8.46 8.14 1vveA23 SER 33 HA 0.03 -0.00 0.42 -0.75 4.49 4.18 1vveA23 SER 33 HB2 0.01 0.00 0.15 -0.04 3.95 4.07 1vveA23 SER 33 HB3 0.02 -0.03 0.20 -0.04 3.93 4.08 1vveA23 GLY 34 H 0.04 0.08 0.28 -0.55 8.43 8.28 1vveA23 GLY 34 HA2 -0.03 -0.06 0.30 -0.51 4.01 3.71 1vveA23 GLY 34 HA3 -0.03 0.16 0.85 -0.51 4.01 4.48 1vveA23 TYR 35 H 0.12 0.17 0.14 -0.55 8.29 8.17 1vveA23 TYR 35 HA -0.03 0.28 0.97 -0.75 4.56 5.02 1vveA23 TYR 35 HB2 -0.04 0.23 -0.10 -0.04 3.06 3.11 1vveA23 TYR 35 HB3 -0.05 -0.09 -0.19 -0.04 2.98 2.61 1vveA23 TYR 35 HD2 -0.03 -0.01 -0.55 -0.04 7.15 6.52 1vveA23 TYR 35 HE2 -0.02 -0.08 -0.04 -0.04 6.85 6.67 1vveA23 SER 36 H 0.01 1.02 0.18 -0.55 8.46 9.13 1vveA23 SER 36 HA -0.10 0.10 0.63 -0.75 4.49 4.37 1vveA23 SER 36 HB2 -0.04 -0.12 -0.18 -0.04 3.95 3.56 1vveA23 SER 36 HB3 -0.12 0.10 -0.10 -0.04 3.93 3.76 1vveA23 LEU 37 H -0.33 0.13 0.12 -0.55 8.37 7.75 1vveA23 LEU 37 HA -0.09 0.46 0.70 -0.75 4.35 4.67 1vveA23 LEU 37 HB2 -0.09 0.01 0.02 -0.04 1.64 1.55 1vveA23 LEU 37 HB3 -0.26 -0.12 0.18 -0.04 1.64 1.41 1vveA23 LEU 37 HG -0.08 -0.02 -0.33 -0.04 1.64 1.17 1vveA23 LEU 37 HD13 0.05 0.00 -0.08 -0.04 0.93 0.86 1vveA23 LEU 37 HD23 -0.01 -0.04 -0.04 -0.04 0.89 0.75 1vveA23 ILE 38 H -0.07 0.18 0.01 -0.55 8.25 7.82 1vveA23 ILE 38 HA -0.07 0.24 0.87 -0.75 4.18 4.46 1vveA23 ILE 38 HB -0.00 -0.01 -0.05 -0.04 1.89 1.78 1vveA23 ILE 38 HG12 -0.03 -0.02 -0.12 -0.04 1.49 1.27 1vveA23 ILE 38 HG13 -0.01 0.00 -0.11 -0.04 1.21 1.05 1vveA23 ILE 38 HG23 0.04 0.01 0.03 -0.04 0.93 0.97 1vveA23 ILE 38 HD13 -0.09 -0.00 -0.65 -0.04 0.88 0.09 1vveA23 GLY 39 H 0.04 0.14 0.15 -0.55 8.43 8.21 1vveA23 GLY 39 HA2 0.02 0.01 0.29 -0.51 4.01 3.82 1vveA23 GLY 39 HA3 0.01 0.18 0.81 -0.51 4.01 4.49 1vveA23 ASN 40 H -0.00 0.13 0.01 -0.55 8.53 8.13 1vveA23 ASN 40 HA 0.02 -0.02 0.37 -0.75 4.76 4.38 1vveA23 ASN 40 HB2 -0.02 -0.00 0.13 -0.04 2.88 2.94 1vveA23 ASN 40 HB3 -0.02 0.25 0.00 -0.04 2.79 2.98 1vveA23 ASN 40 HD21 0.01 0.00 -0.00 -0.04 7.03 7.00 1vveA23 ASN 40 HD22 0.00 -0.03 -0.01 -0.04 7.74 7.66 1vveA23 SER 41 H 0.04 0.10 0.15 -0.55 8.46 8.21 1vveA23 SER 41 HA 0.03 0.09 0.34 -0.75 4.49 4.19 1vveA23 SER 41 HB2 0.09 -0.02 0.20 -0.04 3.95 4.17 1vveA23 SER 41 HB3 0.13 0.05 0.15 -0.04 3.93 4.23 1vveA23 GLY 42 H -0.05 1.02 -0.09 -0.55 8.43 8.76 1vveA23 GLY 42 HA2 -0.05 -0.12 -0.49 -0.51 4.01 2.84 1vveA23 GLY 42 HA3 -0.02 0.07 0.36 -0.51 4.01 3.92 1vveA23 VAL 43 H -0.25 0.83 0.31 -0.55 8.24 8.58 1vveA23 VAL 43 HA -0.17 0.43 0.51 -0.75 4.13 4.15 1vveA23 VAL 43 HB 0.00 -0.15 -0.01 -0.04 2.12 1.91 1vveA23 VAL 43 HG13 -0.07 0.08 -0.06 -0.04 0.97 0.89 1vveA23 VAL 43 HG23 -1.51 -0.01 0.16 -0.04 0.95 -0.46 1vveA23 LEU 44 H 0.16 0.30 0.18 -0.55 8.37 8.47 1vveA23 LEU 44 HA -0.04 0.46 0.92 -0.75 4.35 4.94 1vveA23 LEU 44 HB2 -0.03 0.11 -0.12 -0.04 1.64 1.57 1vveA23 LEU 44 HB3 -0.01 0.02 0.11 -0.04 1.64 1.72 1vveA23 LEU 44 HG -0.11 -0.09 -0.44 -0.04 1.64 0.97 1vveA23 LEU 44 HD13 -0.06 0.03 -0.08 -0.04 0.93 0.78 1vveA23 LEU 44 HD23 -0.04 -0.02 -0.05 -0.04 0.89 0.74 1vveA23 CYS 45 H -0.47 0.32 -0.27 -0.55 8.50 7.53 1vveA23 CYS 45 HA -0.80 0.06 0.39 -0.75 4.58 3.47 1vveA23 CYS 45 HB2 -3.16 0.01 -0.17 -0.04 2.97 -0.39 1vveA23 CYS 45 HB3 -0.94 -0.01 -0.17 -0.04 2.97 1.81 1vveA23 SER 46 H -0.27 0.43 -0.06 -0.55 8.46 8.02 1vveA23 SER 46 HA -0.17 -0.17 1.02 -0.75 4.49 4.42 1vveA23 SER 46 HB2 -0.10 -0.01 0.02 -0.04 3.95 3.82 1vveA23 SER 46 HB3 -0.12 0.12 -0.08 -0.04 3.93 3.80 1vveA23 GLY 47 H -0.13 0.11 0.05 -0.55 8.43 7.92 1vveA23 GLY 47 HA2 -0.07 0.05 0.25 -0.51 4.01 3.73 1vveA23 GLY 47 HA3 -0.07 0.15 0.53 -0.51 4.01 4.12 1vveA23 GLY 48 H -0.15 0.16 -0.11 -0.55 8.43 7.79 1vveA23 GLY 48 HA2 -0.16 0.09 0.35 -0.51 4.01 3.78 1vveA23 GLY 48 HA3 -0.06 0.00 0.39 -0.51 4.01 3.83 1vveA23 GLU 49 H -0.26 -0.09 -0.59 -0.55 8.60 7.11 1vveA23 GLU 49 HA -0.01 0.12 0.61 -0.75 4.29 4.25 1vveA23 GLU 49 HB2 -0.07 0.22 -0.36 -0.04 2.09 1.84 1vveA23 GLU 49 HB3 -0.04 -0.05 0.13 -0.04 1.99 1.98 1vveA23 GLU 49 HG2 -0.00 -0.08 0.04 -0.04 2.34 2.25 1vveA23 GLU 49 HG3 -0.00 0.04 0.19 -0.04 2.34 2.52 1vveA23 TRP 50 H 0.05 0.11 -0.04 -0.55 7.97 7.54 1vveA23 TRP 50 HA -0.05 -0.04 0.21 -0.75 4.62 3.98 1vveA23 TRP 50 HB2 -0.01 0.00 0.09 -0.04 3.23 3.27 1vveA23 TRP 50 HB3 -0.02 0.05 -0.08 -0.04 3.23 3.14 1vveA23 TRP 50 HD1 -0.03 0.01 -0.02 -0.04 7.22 7.13 1vveA23 TRP 50 HE1 -0.02 0.24 -0.22 -0.04 10.20 10.17 1vveA23 TRP 50 HE3 -0.13 -0.01 -0.25 -0.04 7.59 7.16 1vveA23 TRP 50 HZ2 0.26 0.15 -0.29 -0.04 7.44 7.52 1vveA23 TRP 50 HZ3 -0.26 -0.08 -0.49 -0.04 7.13 6.26 1vveA23 TRP 50 HH2 -0.52 0.02 -0.35 -0.04 7.19 6.31 1vveA23 SER 51 H 0.15 0.26 0.24 -0.55 8.46 8.56 1vveA23 SER 51 HA 0.07 0.13 0.80 -0.75 4.49 4.74 1vveA23 SER 51 HB2 0.00 0.08 0.13 -0.04 3.95 4.12 1vveA23 SER 51 HB3 0.01 -0.10 0.11 -0.04 3.93 3.91 1vveA23 ASP 52 H 0.02 0.11 0.16 -0.55 8.40 8.14 1vveA23 ASP 52 HA -0.00 0.01 0.38 -0.75 4.63 4.26 1vveA23 ASP 52 HB2 -0.01 0.24 0.09 -0.04 2.71 2.99 1vveA23 ASP 52 HB3 -0.02 -0.04 0.17 -0.04 2.70 2.77 1vveA23 PRO 53 HA -0.17 0.14 0.60 -0.51 4.44 4.50 1vveA23 PRO 53 HB2 0.12 0.10 -0.01 -0.04 2.28 2.45 1vveA23 PRO 53 HB3 0.11 0.01 -0.03 -0.04 2.02 2.07 1vveA23 PRO 53 HG2 0.04 0.02 0.10 -0.04 2.03 2.15 1vveA23 PRO 53 HG3 0.05 0.04 0.01 -0.04 2.03 2.09 1vveA23 PRO 53 HD2 0.01 0.09 0.21 -0.04 3.68 3.95 1vveA23 PRO 53 HD3 0.02 -0.09 0.17 -0.04 3.65 3.71 1vveA23 PRO 54 HA 0.01 -0.05 0.59 -0.51 4.44 4.48 1vveA23 PRO 54 HB2 0.00 0.08 0.02 -0.04 2.28 2.34 1vveA23 PRO 54 HB3 -0.01 -0.10 -0.25 -0.04 2.02 1.62 1vveA23 PRO 54 HG2 0.12 0.05 0.02 -0.04 2.03 2.18 1vveA23 PRO 54 HG3 -0.05 0.04 0.10 -0.04 2.03 2.07 1vveA23 PRO 54 HD2 -0.05 0.03 0.21 -0.04 3.68 3.83 1vveA23 PRO 54 HD3 -0.23 0.26 0.29 -0.04 3.65 3.92 1vveA23 THR 55 H -0.00 0.81 0.35 -0.55 8.28 8.89 1vveA23 THR 55 HA 0.01 0.17 0.81 -0.75 4.39 4.63 1vveA23 THR 55 HB 0.01 -0.12 0.09 -0.04 4.32 4.26 1vveA23 THR 55 HG23 0.01 0.03 -0.14 -0.04 1.22 1.07 1vveA23 CYS 56 H -0.00 0.12 -0.01 -0.55 8.50 8.06 1vveA23 CYS 56 HA 0.02 0.31 0.52 -0.75 4.58 4.67 1vveA23 CYS 56 HB2 -0.11 0.18 0.02 -0.04 2.97 3.02 1vveA23 CYS 56 HB3 -0.10 -0.09 0.04 -0.04 2.97 2.78 1vveA23 GLN 57 H 0.06 0.54 0.13 -0.55 8.47 8.66 1vveA23 GLN 57 HA 0.32 0.27 0.90 -0.75 4.36 5.09 1vveA23 GLN 57 HB2 0.03 -0.07 0.07 -0.04 2.15 2.14 1vveA23 GLN 57 HB3 0.06 0.06 0.11 -0.04 2.02 2.21 1vveA23 GLN 57 HG2 0.05 -0.14 -0.31 -0.04 2.40 1.96 1vveA23 GLN 57 HG3 0.02 0.05 -0.06 -0.04 2.39 2.36 1vveA23 GLN 57 HE21 0.01 -0.06 -0.05 -0.04 6.97 6.82 1vveA23 GLN 57 HE22 0.01 0.04 -0.05 -0.04 7.69 7.66 1vveA23 ILE 58 H -0.02 0.21 0.06 -0.55 8.25 7.96 1vveA23 ILE 58 HA -0.15 0.14 0.89 -0.75 4.18 4.31 1vveA23 ILE 58 HB -0.11 -0.03 0.19 -0.04 1.89 1.90 1vveA23 ILE 58 HG12 -0.24 0.06 -0.03 -0.04 1.49 1.24 1vveA23 ILE 58 HG13 -0.37 0.03 -0.53 -0.04 1.21 0.29 1vveA23 ILE 58 HG23 -0.25 0.06 0.06 -0.04 0.93 0.76 1vveA23 ILE 58 HD13 -0.02 0.01 0.09 -0.04 0.88 0.92 1vveA23 VAL 59 H -0.04 0.16 -0.05 -0.55 8.24 7.76 1vveA23 VAL 59 HA -0.02 0.11 0.73 -0.75 4.13 4.20 1vveA23 VAL 59 HB 0.01 0.08 0.16 -0.04 2.12 2.34 1vveA23 VAL 59 HG13 0.01 -0.03 -0.15 -0.04 0.97 0.76 1vveA23 VAL 59 HG23 0.06 -0.01 -0.16 -0.04 0.95 0.79 1vveA23 LYS 60 H -0.04 0.20 -0.21 -0.55 8.42 7.82 1vveA23 LYS 60 HA -0.02 0.17 0.34 -0.75 4.32 4.05 1vveA23 LYS 60 HB2 -0.03 0.00 0.04 -0.04 1.87 1.85 1vveA23 LYS 60 HB3 -0.01 0.01 0.14 -0.04 1.79 1.88 1vveA23 LYS 60 HG2 -0.03 0.05 0.03 -0.04 1.46 1.47 1vveA23 LYS 60 HG3 -0.05 -0.08 -0.07 -0.04 1.46 1.23 1vveA23 LYS 60 HD2 -0.05 -0.00 -0.01 -0.04 1.69 1.58 1vveA23 LYS 60 HD3 -0.04 0.01 -0.00 -0.04 1.68 1.61 1vveA23 LYS 60 HE2 -0.02 0.03 0.02 -0.04 2.99 2.97 1vveA23 LYS 60 HE3 -0.03 0.01 0.02 -0.04 2.99 2.94 1vveA23 CYS 61 H 0.03 0.17 0.14 -0.55 8.50 8.29 1vveA23 CYS 61 HA -0.07 0.09 0.82 -0.75 4.58 4.67 1vveA23 CYS 61 HB2 0.15 -0.26 -0.18 -0.04 2.97 2.64 1vveA23 CYS 61 HB3 0.25 0.04 -0.12 -0.04 2.97 3.10 1vveA23 PRO 62 HA 0.12 0.13 0.55 -0.51 4.44 4.73 1vveA23 PRO 62 HB2 0.24 0.07 0.08 -0.04 2.28 2.63 1vveA23 PRO 62 HB3 0.11 0.06 0.02 -0.04 2.02 2.17 1vveA23 PRO 62 HG2 0.30 -0.02 -0.03 -0.04 2.03 2.23 1vveA23 PRO 62 HG3 0.07 0.17 -0.22 -0.04 2.03 2.01 1vveA23 PRO 62 HD2 -0.21 0.21 0.11 -0.04 3.68 3.75 1vveA23 PRO 62 HD3 -0.08 0.00 -0.01 -0.04 3.65 3.51 1vveA23 HIS 63 H 0.60 0.14 -0.01 -0.55 8.41 8.59 1vveA23 HIS 63 HA 0.62 0.12 0.33 -0.75 4.63 4.94 1vveA23 HIS 63 HB2 0.24 -0.07 -0.62 -0.04 3.26 2.78 1vveA23 HIS 63 HB3 0.24 -0.12 -0.10 -0.04 3.20 3.18 1vveA23 HIS 63 HD2 0.41 0.03 0.05 -0.04 6.97 7.41 1vveA23 HIS 63 HE1 0.36 -0.10 -0.00 -0.04 7.75 7.96 1vveA23 PRO 64 HA -0.83 0.12 0.48 -0.51 4.44 3.70 1vveA23 PRO 64 HB2 -1.01 0.04 0.15 -0.04 2.28 1.42 1vveA23 PRO 64 HB3 -3.66 0.05 0.06 -0.04 2.02 -1.57 1vveA23 PRO 64 HG2 -0.61 -0.02 0.05 -0.04 2.03 1.41 1vveA23 PRO 64 HG3 -1.88 0.08 0.07 -0.04 2.03 0.25 1vveA23 PRO 64 HD2 -0.18 0.11 0.07 -0.04 3.68 3.63 1vveA23 PRO 64 HD3 -0.21 0.13 0.09 -0.04 3.65 3.61 1vveA23 THR 65 H 0.08 0.47 -0.11 -0.55 8.28 8.17 1vveA23 THR 65 HA 0.04 0.06 0.47 -0.75 4.39 4.21 1vveA23 THR 65 HB 0.11 -0.05 0.11 -0.04 4.32 4.44 1vveA23 THR 65 HG23 0.22 0.05 -0.12 -0.04 1.22 1.33 1vveA23 ILE 66 H 0.09 0.17 0.17 -0.55 8.25 8.14 1vveA23 ILE 66 HA 0.07 0.11 0.29 -0.75 4.18 3.89 1vveA23 ILE 66 HB 0.12 0.28 0.18 -0.04 1.89 2.44 1vveA23 ILE 66 HG12 0.10 -0.14 -0.53 -0.04 1.49 0.87 1vveA23 ILE 66 HG13 0.04 0.13 0.14 -0.04 1.21 1.48 1vveA23 ILE 66 HG23 0.29 0.03 -0.49 -0.04 0.93 0.72 1vveA23 ILE 66 HD13 0.12 -0.06 -0.43 -0.04 0.88 0.47 1vveA23 SER 67 H 0.05 0.29 0.12 -0.55 8.46 8.38 1vveA23 SER 67 HA 0.05 0.04 0.55 -0.75 4.49 4.38 1vveA23 SER 67 HB2 0.05 -0.05 0.23 -0.04 3.95 4.14 1vveA23 SER 67 HB3 0.06 0.08 0.07 -0.04 3.93 4.09 1vveA23 ASN 68 H 0.06 0.18 0.23 -0.55 8.53 8.45 1vveA23 ASN 68 HA 0.07 -0.01 0.35 -0.75 4.76 4.42 1vveA23 ASN 68 HB2 0.05 0.08 -0.36 -0.04 2.88 2.61 1vveA23 ASN 68 HB3 -0.03 0.03 0.20 -0.04 2.79 2.95 1vveA23 ASN 68 HD21 0.02 -0.07 0.02 -0.04 7.03 6.96 1vveA23 ASN 68 HD22 -0.01 0.01 0.03 -0.04 7.74 7.73 1vveA23 GLY 69 H 0.17 -0.06 -0.20 -0.55 8.43 7.78 1vveA23 GLY 69 HA2 -0.04 -0.11 0.59 -0.51 4.01 3.94 1vveA23 GLY 69 HA3 0.04 0.05 0.02 -0.51 4.01 3.60 1vveA23 TYR 70 H 0.15 -0.09 -0.08 -0.55 8.29 7.71 1vveA23 TYR 70 HA -0.18 0.11 0.22 -0.75 4.56 3.95 1vveA23 TYR 70 HB2 -0.22 -0.03 0.14 -0.04 3.06 2.90 1vveA23 TYR 70 HB3 -0.11 -0.06 -0.02 -0.04 2.98 2.74 1vveA23 TYR 70 HD2 -0.11 -0.15 -0.40 -0.04 7.15 6.45 1vveA23 TYR 70 HE2 -0.06 -0.08 -0.17 -0.04 6.85 6.50 1vveA23 LEU 71 H 0.08 0.18 0.13 -0.55 8.37 8.22 1vveA23 LEU 71 HA -0.43 -0.03 0.97 -0.75 4.35 4.11 1vveA23 LEU 71 HB2 -0.48 -0.17 -0.10 -0.04 1.64 0.85 1vveA23 LEU 71 HB3 -1.39 0.13 -0.36 -0.04 1.64 -0.02 1vveA23 LEU 71 HG -0.45 -0.29 -0.15 -0.04 1.64 0.70 1vveA23 LEU 71 HD13 -0.13 -0.03 -0.02 -0.04 0.93 0.71 1vveA23 LEU 71 HD23 -1.33 0.02 -0.10 -0.04 0.89 -0.56 1vveA23 SER 72 H -0.12 0.25 0.08 -0.55 8.46 8.12 1vveA23 SER 72 HA 0.06 0.15 0.71 -0.75 4.49 4.66 1vveA23 SER 72 HB2 0.21 0.01 0.03 -0.04 3.95 4.15 1vveA23 SER 72 HB3 0.01 0.01 0.06 -0.04 3.93 3.97 1vveA23 SER 73 H -0.07 0.12 -0.33 -0.55 8.46 7.62 1vveA23 SER 73 HA 0.00 0.12 0.55 -0.75 4.49 4.42 1vveA23 SER 73 HB2 -0.06 -0.01 0.27 -0.04 3.95 4.11 1vveA23 SER 73 HB3 0.01 0.15 0.22 -0.04 3.93 4.27 1vveA23 GLY 74 H 0.03 0.11 -0.03 -0.55 8.43 7.99 1vveA23 GLY 74 HA2 0.09 0.18 0.75 -0.51 4.01 4.52 1vveA23 GLY 74 HA3 0.08 -0.00 0.30 -0.51 4.01 3.88 1vveA23 PHE 75 H 0.23 0.15 -0.04 -0.55 8.34 8.12 1vveA23 PHE 75 HA 0.27 0.16 0.67 -0.75 4.62 4.97 1vveA23 PHE 75 HB2 -0.10 0.04 0.01 -0.04 3.15 3.05 1vveA23 PHE 75 HB3 -0.03 0.01 0.05 -0.04 3.06 3.04 1vveA23 PHE 75 HD2 -0.10 0.00 -0.30 -0.04 7.28 6.85 1vveA23 PHE 75 HE2 -0.26 -0.04 -0.15 -0.04 7.38 6.89 1vveA23 PHE 75 HZ -0.02 -0.00 -0.14 -0.04 7.32 7.12 1vveA23 LYS 76 H -1.17 0.27 0.11 -0.55 8.42 7.07 1vveA23 LYS 76 HA -0.25 0.07 0.52 -0.75 4.32 3.90 1vveA23 LYS 76 HB2 -0.19 0.15 -0.38 -0.04 1.87 1.41 1vveA23 LYS 76 HB3 -0.76 0.07 -0.17 -0.04 1.79 0.89 1vveA23 LYS 76 HG2 -0.30 0.02 0.04 -0.04 1.46 1.18 1vveA23 LYS 76 HG3 -0.18 -0.16 0.18 -0.04 1.46 1.26 1vveA23 LYS 76 HD2 -0.07 0.05 -0.02 -0.04 1.69 1.61 1vveA23 LYS 76 HD3 -0.10 0.04 0.02 -0.04 1.68 1.59 1vveA23 LYS 76 HE2 -0.06 -0.03 0.04 -0.04 2.99 2.91 1vveA23 LYS 76 HE3 -0.03 -0.00 0.06 -0.04 2.99 2.97 1vveA23 ARG 77 H -0.17 0.14 0.13 -0.55 8.46 8.01 1vveA23 ARG 77 HA 0.28 0.05 0.39 -0.75 4.34 4.30 1vveA23 ARG 77 HB2 -0.04 -0.04 0.18 -0.04 1.90 1.96 1vveA23 ARG 77 HB3 -0.01 0.05 0.01 -0.04 1.80 1.81 1vveA23 ARG 77 HG2 0.20 0.02 0.08 -0.04 1.67 1.94 1vveA23 ARG 77 HG3 0.10 -0.02 0.07 -0.04 1.67 1.78 1vveA23 ARG 77 HD2 0.02 0.01 0.03 -0.04 3.22 3.23 1vveA23 ARG 77 HD3 0.05 0.02 0.04 -0.04 3.22 3.29 1vveA23 SER 78 H -0.38 0.03 -0.35 -0.55 8.46 7.21 1vveA23 SER 78 HA -0.08 0.24 0.75 -0.75 4.49 4.65 1vveA23 SER 78 HB2 -0.06 0.01 0.06 -0.04 3.95 3.92 1vveA23 SER 78 HB3 -0.07 0.03 -0.21 -0.04 3.93 3.64 1vveA23 TYR 79 H 0.16 0.11 -0.01 -0.55 8.29 8.00 1vveA23 TYR 79 HA -0.00 0.18 0.76 -0.75 4.56 4.75 1vveA23 TYR 79 HB2 -0.19 0.08 0.08 -0.04 3.06 2.99 1vveA23 TYR 79 HB3 -0.06 -0.04 0.12 -0.04 2.98 2.96 1vveA23 TYR 79 HD2 0.21 -0.01 -0.13 -0.04 7.15 7.19 1vveA23 TYR 79 HE2 0.04 0.02 -0.01 -0.04 6.85 6.86 1vveA23 SER 80 H 0.02 0.12 -0.01 -0.55 8.46 8.05 1vveA23 SER 80 HA 0.00 0.36 0.55 -0.75 4.49 4.65 1vveA23 SER 80 HB2 0.09 -0.06 0.10 -0.04 3.95 4.03 1vveA23 SER 80 HB3 0.04 0.16 -0.31 -0.04 3.93 3.78 1vveA23 TYR 81 H 0.22 0.04 0.06 -0.55 8.29 8.06 1vveA23 TYR 81 HA -0.11 0.28 0.36 -0.75 4.56 4.34 1vveA23 TYR 81 HB2 -0.04 -0.07 0.03 -0.04 3.06 2.93 1vveA23 TYR 81 HB3 -0.03 -0.12 0.04 -0.04 2.98 2.83 1vveA23 TYR 81 HD2 -0.01 -0.07 0.04 -0.04 7.15 7.07 1vveA23 TYR 81 HE2 0.01 -0.02 0.04 -0.04 6.85 6.84 1vveA23 ASN 82 H -0.17 -0.03 -0.43 -0.55 8.53 7.35 1vveA23 ASN 82 HA -0.31 0.11 0.25 -0.75 4.76 4.06 1vveA23 ASN 82 HB2 -0.83 0.21 -0.31 -0.04 2.88 1.90 1vveA23 ASN 82 HB3 -0.17 -0.11 0.03 -0.04 2.79 2.49 1vveA23 ASN 82 HD21 -0.20 0.06 0.01 -0.04 7.03 6.85 1vveA23 ASN 82 HD22 -0.07 0.00 0.01 -0.04 7.74 7.64 1vveA23 ASP 83 H -0.02 0.14 0.07 -0.55 8.40 8.03 1vveA23 ASP 83 HA 0.12 0.05 0.35 -0.75 4.63 4.40 1vveA23 ASP 83 HB2 0.12 -0.17 -0.52 -0.04 2.71 2.10 1vveA23 ASP 83 HB3 0.45 0.07 0.26 -0.04 2.70 3.45 1vveA23 ASN 84 H 0.08 0.02 -0.05 -0.55 8.53 8.04 1vveA23 ASN 84 HA 0.23 0.18 0.31 -0.75 4.76 4.73 1vveA23 ASN 84 HB2 0.06 -0.07 0.03 -0.04 2.88 2.85 1vveA23 ASN 84 HB3 0.07 -0.04 0.05 -0.04 2.79 2.84 1vveA23 ASN 84 HD21 0.03 -0.05 -0.07 -0.04 7.03 6.90 1vveA23 ASN 84 HD22 0.04 0.06 -0.11 -0.04 7.74 7.70 1vveA23 VAL 85 H 0.22 0.87 0.47 -0.55 8.24 9.26 1vveA23 VAL 85 HA -0.03 -0.06 0.77 -0.75 4.13 4.06 1vveA23 VAL 85 HB -0.47 -0.06 -0.06 -0.04 2.12 1.48 1vveA23 VAL 85 HG13 -0.19 0.02 -0.12 -0.04 0.97 0.64 1vveA23 VAL 85 HG23 -0.90 0.05 0.15 -0.04 0.95 0.21 1vveA23 ASP 86 H -0.03 0.03 0.18 -0.55 8.40 8.03 1vveA23 ASP 86 HA 0.13 0.21 0.80 -0.75 4.63 5.02 1vveA23 ASP 86 HB2 0.02 -0.00 0.10 -0.04 2.71 2.78 1vveA23 ASP 86 HB3 -0.02 -0.12 0.09 -0.04 2.70 2.61 1vveA23 PHE 87 H 0.34 1.12 0.52 -0.55 8.34 9.77 1vveA23 PHE 87 HA -0.21 0.14 1.02 -0.75 4.62 4.81 1vveA23 PHE 87 HB2 -0.12 -0.11 0.18 -0.04 3.15 3.07 1vveA23 PHE 87 HB3 -0.17 -0.01 -0.11 -0.04 3.06 2.73 1vveA23 PHE 87 HD2 -0.14 0.02 -0.13 -0.04 7.28 6.99 1vveA23 PHE 87 HE2 -0.25 0.11 -0.14 -0.04 7.38 7.06 1vveA23 PHE 87 HZ -0.60 -0.10 -0.07 -0.04 7.32 6.51 1vveA23 LYS 88 H -0.58 0.32 -0.20 -0.55 8.42 7.40 1vveA23 LYS 88 HA -0.20 0.08 0.72 -0.75 4.32 4.17 1vveA23 LYS 88 HB2 -0.56 -0.25 0.02 -0.04 1.87 1.05 1vveA23 LYS 88 HB3 -0.91 0.02 0.07 -0.04 1.79 0.94 1vveA23 LYS 88 HG2 -0.09 -0.06 -0.08 -0.04 1.46 1.19 1vveA23 LYS 88 HG3 0.01 -0.03 -0.02 -0.04 1.46 1.38 1vveA23 LYS 88 HD2 -0.12 0.19 -0.10 -0.04 1.69 1.62 1vveA23 LYS 88 HD3 -0.06 -0.01 -0.01 -0.04 1.68 1.56 1vveA23 LYS 88 HE2 0.06 -0.05 -0.05 -0.04 2.99 2.92 1vveA23 LYS 88 HE3 0.00 0.03 -0.05 -0.04 2.99 2.93 1vveA23 CYS 89 H -0.10 0.16 -0.07 -0.55 8.50 7.94 1vveA23 CYS 89 HA -0.04 -0.12 0.40 -0.75 4.58 4.07 1vveA23 CYS 89 HB2 -0.00 -0.10 0.12 -0.04 2.97 2.94 1vveA23 CYS 89 HB3 0.04 0.14 0.08 -0.04 2.97 3.19 1vveA23 LYS 90 H 0.04 0.31 0.23 -0.55 8.42 8.45 1vveA23 LYS 90 HA 0.20 -0.01 0.41 -0.75 4.32 4.16 1vveA23 LYS 90 HB2 0.03 0.34 0.05 -0.04 1.87 2.25 1vveA23 LYS 90 HB3 -0.01 -0.07 -0.06 -0.04 1.79 1.60 1vveA23 LYS 90 HG2 0.23 -0.01 -0.03 -0.04 1.46 1.61 1vveA23 LYS 90 HG3 0.47 0.01 -0.26 -0.04 1.46 1.64 1vveA23 LYS 90 HD2 0.07 -0.07 -0.06 -0.04 1.69 1.59 1vveA23 LYS 90 HD3 0.02 -0.02 0.00 -0.04 1.68 1.65 1vveA23 LYS 90 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.92 1vveA23 LYS 90 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.91 1vveA23 TYR 91 H 0.15 0.02 0.14 -0.55 8.29 8.06 1vveA23 TYR 91 HA -0.04 -0.03 0.34 -0.75 4.56 4.08 1vveA23 TYR 91 HB2 -0.48 0.04 -0.72 -0.04 3.06 1.86 1vveA23 TYR 91 HB3 -0.25 -0.01 0.00 -0.04 2.98 2.68 1vveA23 TYR 91 HD2 -0.05 -0.02 0.00 -0.04 7.15 7.03 1vveA23 TYR 91 HE2 -0.03 -0.00 0.00 -0.04 6.85 6.78 1vveA23 GLY 92 H 0.16 0.05 0.08 -0.55 8.43 8.17 1vveA23 GLY 92 HA2 0.10 0.13 0.42 -0.51 4.01 4.15 1vveA23 GLY 92 HA3 0.14 -0.07 0.39 -0.51 4.01 3.96 1vveA23 TYR 93 H 0.29 0.92 -0.37 -0.55 8.29 8.57 1vveA23 TYR 93 HA 0.04 0.09 0.88 -0.75 4.56 4.82 1vveA23 TYR 93 HB2 0.07 0.39 0.00 -0.04 3.06 3.47 1vveA23 TYR 93 HB3 0.03 -0.15 -0.13 -0.04 2.98 2.69 1vveA23 TYR 93 HD2 0.06 -0.01 -0.67 -0.04 7.15 6.50 1vveA23 TYR 93 HE2 0.03 -0.06 -0.12 -0.04 6.85 6.66 1vveA23 LYS 94 H -0.01 0.63 0.28 -0.55 8.42 8.77 1vveA23 LYS 94 HA 0.03 0.16 0.81 -0.75 4.32 4.56 1vveA23 LYS 94 HB2 -0.02 0.01 0.03 -0.04 1.87 1.85 1vveA23 LYS 94 HB3 -0.02 -0.04 -0.06 -0.04 1.79 1.63 1vveA23 LYS 94 HG2 0.00 0.02 0.07 -0.04 1.46 1.51 1vveA23 LYS 94 HG3 -0.00 0.00 -0.04 -0.04 1.46 1.38 1vveA23 LYS 94 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.59 1vveA23 LYS 94 HD3 -0.02 -0.03 -0.11 -0.04 1.68 1.49 1vveA23 LYS 94 HE2 -0.02 0.03 -0.13 -0.04 2.99 2.83 1vveA23 LYS 94 HE3 -0.01 -0.06 0.01 -0.04 2.99 2.89 1vveA23 LEU 95 H 0.00 0.17 0.12 -0.55 8.37 8.12 1vveA23 LEU 95 HA -0.00 0.13 0.22 -0.75 4.35 3.94 1vveA23 LEU 95 HB2 -0.02 -0.03 0.31 -0.04 1.64 1.85 1vveA23 LEU 95 HB3 -0.07 0.15 0.18 -0.04 1.64 1.86 1vveA23 LEU 95 HG 0.01 -0.02 -0.20 -0.04 1.64 1.39 1vveA23 LEU 95 HD13 0.00 -0.04 0.09 -0.04 0.93 0.94 1vveA23 LEU 95 HD23 0.01 -0.01 -0.25 -0.04 0.89 0.60 1vveA23 SER 96 H -0.01 1.16 0.36 -0.55 8.46 9.41 1vveA23 SER 96 HA -0.03 0.02 0.48 -0.75 4.49 4.21 1vveA23 SER 96 HB2 -0.02 -0.02 0.12 -0.04 3.95 3.98 1vveA23 SER 96 HB3 -0.02 0.11 0.31 -0.04 3.93 4.29 1vveA23 GLY 97 H -0.05 0.25 0.23 -0.55 8.43 8.32 1vveA23 GLY 97 HA2 -0.05 -0.04 0.34 -0.51 4.01 3.75 1vveA23 GLY 97 HA3 -0.07 0.27 0.73 -0.51 4.01 4.43 1vveA23 SER 98 H -0.11 0.21 -0.04 -0.55 8.46 7.97 1vveA23 SER 98 HA -0.08 0.03 0.38 -0.75 4.49 4.06 1vveA23 SER 98 HB2 -0.16 -0.20 -0.01 -0.04 3.95 3.54 1vveA23 SER 98 HB3 -0.13 0.37 -0.37 -0.04 3.93 3.76 1vveA23 SER 99 H -0.11 0.06 0.08 -0.55 8.46 7.95 1vveA23 SER 99 HA -0.02 0.14 0.67 -0.75 4.49 4.52 1vveA23 SER 99 HB2 0.00 -0.01 0.02 -0.04 3.95 3.93 1vveA23 SER 99 HB3 0.00 0.06 0.15 -0.04 3.93 4.10 1vveA23 SER 100 H -0.01 0.05 0.12 -0.55 8.46 8.07 1vveA23 SER 100 HA 0.15 0.25 0.84 -0.75 4.49 4.97 1vveA23 SER 100 HB2 0.06 0.03 -0.04 -0.04 3.95 3.96 1vveA23 SER 100 HB3 0.04 -0.03 -0.07 -0.04 3.93 3.82 1vveA23 SER 101 H 0.27 0.49 0.03 -0.55 8.46 8.71 1vveA23 SER 101 HA 0.12 0.25 0.83 -0.75 4.49 4.93 1vveA23 SER 101 HB2 0.20 -0.02 -0.06 -0.04 3.95 4.04 1vveA23 SER 101 HB3 0.33 -0.02 -0.49 -0.04 3.93 3.71 1vveA23 THR 102 H 0.20 0.89 0.33 -0.55 8.28 9.14 1vveA23 THR 102 HA 0.43 0.24 0.77 -0.75 4.39 5.08 1vveA23 THR 102 HB -0.02 -0.01 -0.11 -0.04 4.32 4.14 1vveA23 THR 102 HG23 0.00 0.03 -0.55 -0.04 1.22 0.66 1vveA23 CYS 103 H -0.32 0.68 0.21 -0.55 8.50 8.52 1vveA23 CYS 103 HA -1.32 0.13 0.46 -0.75 4.58 3.09 1vveA23 CYS 103 HB2 -1.25 0.12 0.24 -0.04 2.97 2.04 1vveA23 CYS 103 HB3 -0.56 -0.11 0.10 -0.04 2.97 2.37 1vveA23 SER 104 H -0.26 0.03 0.17 -0.55 8.46 7.85 1vveA23 SER 104 HA -0.12 0.14 0.24 -0.75 4.49 3.99 1vveA23 SER 104 HB2 -0.04 -0.00 0.08 -0.04 3.95 3.94 1vveA23 SER 104 HB3 -0.08 -0.12 0.07 -0.04 3.93 3.76 1vveA23 PRO 105 HA 0.05 0.09 0.50 -0.51 4.44 4.57 1vveA23 PRO 105 HB2 0.04 -0.01 -0.05 -0.04 2.28 2.22 1vveA23 PRO 105 HB3 0.13 0.02 0.02 -0.04 2.02 2.16 1vveA23 PRO 105 HG2 0.07 0.01 0.13 -0.04 2.03 2.19 1vveA23 PRO 105 HG3 0.21 0.05 0.12 -0.04 2.03 2.38 1vveA23 PRO 105 HD2 0.04 0.07 0.19 -0.04 3.68 3.93 1vveA23 PRO 105 HD3 0.15 0.25 0.24 -0.04 3.65 4.25 1vveA23 GLY 106 H -0.02 0.13 0.19 -0.55 8.43 8.19 1vveA23 GLY 106 HA2 -0.01 -0.03 0.28 -0.51 4.01 3.74 1vveA23 GLY 106 HA3 -0.02 0.19 0.77 -0.51 4.01 4.45 1vveA23 ASN 107 H -0.08 0.16 -0.00 -0.55 8.53 8.07 1vveA23 ASN 107 HA -0.11 0.27 0.51 -0.75 4.76 4.67 1vveA23 ASN 107 HB2 -0.02 0.15 0.47 -0.04 2.88 3.44 1vveA23 ASN 107 HB3 -0.02 -0.13 -0.13 -0.04 2.79 2.47 1vveA23 ASN 107 HD21 -0.01 0.24 -0.09 -0.04 7.03 7.13 1vveA23 ASN 107 HD22 -0.02 -0.07 -0.13 -0.04 7.74 7.48 1vveA23 THR 108 H -0.35 0.31 0.16 -0.55 8.28 7.86 1vveA23 THR 108 HA -0.03 0.05 0.33 -0.75 4.39 3.99 1vveA23 THR 108 HB -0.04 -0.16 -0.05 -0.04 4.32 4.03 1vveA23 THR 108 HG23 0.02 0.01 0.06 -0.04 1.22 1.27 1vveA23 TRP 109 H 0.10 0.16 -0.07 -0.55 7.97 7.61 1vveA23 TRP 109 HA -0.03 0.16 0.46 -0.75 4.62 4.45 1vveA23 TRP 109 HB2 0.02 -0.08 -0.09 -0.04 3.23 3.04 1vveA23 TRP 109 HB3 0.02 0.08 -0.02 -0.04 3.23 3.27 1vveA23 TRP 109 HD1 0.03 0.00 -0.50 -0.04 7.22 6.72 1vveA23 TRP 109 HE1 -0.20 -0.13 -0.19 -0.04 10.20 9.65 1vveA23 TRP 109 HE3 -0.02 -0.01 -0.59 -0.04 7.59 6.93 1vveA23 TRP 109 HZ2 -2.97 -0.05 0.00 -0.04 7.44 4.39 1vveA23 TRP 109 HZ3 -0.08 0.17 0.28 -0.04 7.13 7.46 1vveA23 TRP 109 HH2 -0.38 0.09 0.19 -0.04 7.19 7.05 1vveA23 LYS 110 H 0.07 0.31 0.10 -0.55 8.42 8.36 1vveA23 LYS 110 HA 0.06 -0.04 0.47 -0.75 4.32 4.06 1vveA23 LYS 110 HB2 0.02 0.07 0.16 -0.04 1.87 2.07 1vveA23 LYS 110 HB3 0.02 0.01 0.04 -0.04 1.79 1.81 1vveA23 LYS 110 HG2 0.03 0.00 -0.15 -0.04 1.46 1.30 1vveA23 LYS 110 HG3 -0.00 -0.07 -0.10 -0.04 1.46 1.26 1vveA23 LYS 110 HD2 -0.00 0.03 -0.05 -0.04 1.69 1.62 1vveA23 LYS 110 HD3 0.00 0.02 -0.01 -0.04 1.68 1.66 1vveA23 LYS 110 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1vveA23 LYS 110 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.93 1vveA23 PRO 111 HA 0.02 -0.01 0.37 -0.51 4.44 4.30 1vveA23 PRO 111 HB2 -0.03 0.19 0.07 -0.04 2.28 2.47 1vveA23 PRO 111 HB3 -0.01 -0.02 0.14 -0.04 2.02 2.09 1vveA23 PRO 111 HG2 -0.07 0.04 -0.02 -0.04 2.03 1.94 1vveA23 PRO 111 HG3 -0.02 -0.01 0.11 -0.04 2.03 2.07 1vveA23 PRO 111 HD2 0.01 0.07 0.18 -0.04 3.68 3.90 1vveA23 PRO 111 HD3 0.02 0.09 0.26 -0.04 3.65 3.98 1vveA23 GLU 112 H -0.00 0.01 0.12 -0.55 8.60 8.19 1vveA23 GLU 112 HA 0.03 -0.03 0.39 -0.75 4.29 3.93 1vveA23 GLU 112 HB2 -0.01 0.04 0.05 -0.04 2.09 2.14 1vveA23 GLU 112 HB3 0.00 -0.08 0.16 -0.04 1.99 2.03 1vveA23 GLU 112 HG2 -0.03 -0.09 0.05 -0.04 2.34 2.23 1vveA23 GLU 112 HG3 -0.05 0.15 -0.10 -0.04 2.34 2.31 1vveA23 LEU 113 H 0.02 -0.03 0.18 -0.55 8.37 8.00 1vveA23 LEU 113 HA -0.43 0.03 0.28 -0.75 4.35 3.48 1vveA23 LEU 113 HB2 0.01 -0.15 0.15 -0.04 1.64 1.60 1vveA23 LEU 113 HB3 -0.05 0.06 -0.01 -0.04 1.64 1.59 1vveA23 LEU 113 HG 0.09 0.29 -0.01 -0.04 1.64 1.97 1vveA23 LEU 113 HD13 -0.08 -0.02 0.01 -0.04 0.93 0.80 1vveA23 LEU 113 HD23 0.11 -0.06 0.05 -0.04 0.89 0.96 1vveA23 PRO 114 HA -0.15 0.07 0.16 -0.51 4.44 4.00 1vveA23 PRO 114 HB2 -0.14 -0.06 -0.20 -0.04 2.28 1.84 1vveA23 PRO 114 HB3 -0.24 -0.04 -0.14 -0.04 2.02 1.56 1vveA23 PRO 114 HG2 -0.38 -0.00 -0.20 -0.04 2.03 1.41 1vveA23 PRO 114 HG3 -0.82 -0.02 -0.34 -0.04 2.03 0.81 1vveA23 PRO 114 HD2 -1.17 0.14 0.04 -0.04 3.68 2.65 1vveA23 PRO 114 HD3 -1.20 0.14 -0.06 -0.04 3.65 2.49 1vveA23 LYS 115 H -0.06 0.07 -0.33 -0.55 8.42 7.55 1vveA23 LYS 115 HA 0.01 0.04 0.89 -0.75 4.32 4.50 1vveA23 LYS 115 HB2 -0.01 0.04 -0.03 -0.04 1.87 1.83 1vveA23 LYS 115 HB3 -0.02 0.16 0.28 -0.04 1.79 2.17 1vveA23 LYS 115 HG2 -0.00 -0.07 -0.08 -0.04 1.46 1.27 1vveA23 LYS 115 HG3 0.03 0.12 -0.31 -0.04 1.46 1.26 1vveA23 LYS 115 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 1vveA23 LYS 115 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.63 1vveA23 LYS 115 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 1vveA23 LYS 115 HE3 -0.01 0.04 0.02 -0.04 2.99 3.01 1vveA23 CYS 116 H 0.06 0.21 0.03 -0.55 8.50 8.25 1vveA23 CYS 116 HA 0.09 0.09 0.28 -0.75 4.58 4.28 1vveA23 CYS 116 HB2 0.09 -0.16 -0.06 -0.04 2.97 2.79 1vveA23 CYS 116 HB3 0.18 -0.01 0.26 -0.04 2.97 3.35 1vveA23 VAL 117 H 0.04 1.04 0.59 -0.55 8.24 9.36 1vveA23 VAL 117 HA -0.08 0.15 0.86 -0.75 4.13 4.30 1vveA23 VAL 117 HB -0.10 0.00 0.14 -0.04 2.12 2.12 1vveA23 VAL 117 HG13 -0.02 -0.01 -0.08 -0.04 0.97 0.81 1vveA23 VAL 117 HG23 -0.03 0.02 0.19 -0.04 0.95 1.09 1vveA23 ARG 118 H -0.27 0.19 0.10 -0.55 8.46 7.93 1vveA23 ARG 118 HA -0.37 0.29 0.82 -0.75 4.34 4.32 1vveA23 ARG 118 HB2 -0.38 0.01 0.05 -0.04 1.90 1.55 1vveA23 ARG 118 HB3 -1.76 0.11 -0.18 -0.04 1.80 -0.07 1vveA23 ARG 118 HG2 -0.28 -0.02 0.10 -0.04 1.67 1.42 1vveA23 ARG 118 HG3 -0.29 0.02 -0.01 -0.04 1.67 1.35 1vveA23 ARG 118 HD2 -0.29 0.04 -0.09 -0.04 3.22 2.84 1vveA23 ARG 118 HD3 -1.17 -0.04 -0.46 -0.04 3.22 1.51