============================================================================= 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 -7.435 -7.154 1.590 -99.200 -91.000 TYR 17 0.840 -17.020 -13.209 9.348 -99.200 -91.000 PHE 20 1.000 -6.984 -5.730 14.429 -99.200 -91.000 TYR 21 0.840 -5.841 -12.807 8.613 -99.200 -91.000 TYR 29 0.840 -3.547 -10.636 -1.227 -99.200 -91.000 TYR 35 0.840 -8.291 -10.321 -14.304 -99.200 -91.000 TRP 50 1.040 -0.591 -8.807 5.646 -99.200 -91.000 TRP6 50 1.020 -1.852 -10.825 5.931 -99.200 -91.000 HIS 63 0.900 -8.175 -24.767 -29.237 -99.200 -91.000 TYR 70 0.840 -5.131 -37.144 -31.132 -99.200 -91.000 PHE 75 1.000 -10.564 -28.742 -27.851 -99.200 -91.000 TYR 79 0.840 -8.599 -25.661 -23.401 -99.200 -91.000 TYR 81 0.840 -4.555 -22.362 -11.407 -99.200 -91.000 PHE 87 1.000 -1.365 -32.435 -25.028 -99.200 -91.000 TYR 91 0.840 0.615 -43.159 -36.907 -99.200 -91.000 TYR 93 0.840 4.442 -41.240 -35.427 -99.200 -91.000 TRP 109 1.040 -3.314 -25.841 -23.669 -99.200 -91.000 TRP6 109 1.020 -4.636 -27.066 -22.095 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vveA22 VAL 1 HA -0.04 -0.11 0.21 -0.75 4.13 3.44 1vveA22 VAL 1 HB -0.06 0.00 -0.21 -0.04 2.12 1.81 1vveA22 VAL 1 HG13 -0.05 0.01 0.04 -0.04 0.97 0.93 1vveA22 VAL 1 HG23 -0.03 -0.01 0.01 -0.04 0.95 0.88 1vveA22 LYS 2 H -0.06 0.05 0.10 -0.55 8.42 7.96 1vveA22 LYS 2 HA -0.06 0.06 0.61 -0.75 4.32 4.18 1vveA22 LYS 2 HB2 -0.09 0.03 0.13 -0.04 1.87 1.91 1vveA22 LYS 2 HB3 -0.20 -0.06 0.03 -0.04 1.79 1.52 1vveA22 LYS 2 HG2 0.06 -0.08 0.08 -0.04 1.46 1.48 1vveA22 LYS 2 HG3 0.00 0.08 0.01 -0.04 1.46 1.50 1vveA22 LYS 2 HD2 0.01 0.04 0.01 -0.04 1.69 1.71 1vveA22 LYS 2 HD3 0.04 -0.00 0.02 -0.04 1.68 1.70 1vveA22 LYS 2 HE2 0.08 0.00 0.00 -0.04 2.99 3.03 1vveA22 LYS 2 HE3 0.07 0.03 -0.00 -0.04 2.99 3.04 1vveA22 CYS 3 H -0.09 -0.19 0.27 -0.55 8.50 7.94 1vveA22 CYS 3 HA -0.11 0.25 0.83 -0.75 4.58 4.80 1vveA22 CYS 3 HB2 -0.18 -0.11 -0.23 -0.04 2.97 2.41 1vveA22 CYS 3 HB3 -0.28 0.04 -0.26 -0.04 2.97 2.42 1vveA22 GLN 4 H 0.06 0.18 -0.00 -0.55 8.47 8.16 1vveA22 GLN 4 HA -0.07 0.04 0.71 -0.75 4.36 4.29 1vveA22 GLN 4 HB2 0.06 0.13 -0.01 -0.04 2.15 2.29 1vveA22 GLN 4 HB3 -0.05 -0.02 0.12 -0.04 2.02 2.02 1vveA22 GLN 4 HG2 -0.11 0.04 -0.02 -0.04 2.40 2.27 1vveA22 GLN 4 HG3 -0.18 0.02 -0.02 -0.04 2.39 2.18 1vveA22 GLN 4 HE21 -1.07 0.08 -0.06 -0.04 6.97 5.88 1vveA22 GLN 4 HE22 -3.98 -0.09 -0.09 -0.04 7.69 3.49 1vveA22 SER 5 H 0.19 0.19 0.28 -0.55 8.46 8.57 1vveA22 SER 5 HA 0.32 -0.04 0.28 -0.75 4.49 4.29 1vveA22 SER 5 HB2 0.34 -0.03 0.07 -0.04 3.95 4.29 1vveA22 SER 5 HB3 0.19 -0.05 0.24 -0.04 3.93 4.28 1vveA22 PRO 6 HA -0.83 0.07 0.38 -0.51 4.44 3.56 1vveA22 PRO 6 HB2 -0.50 0.20 -0.05 -0.04 2.28 1.89 1vveA22 PRO 6 HB3 -2.18 -0.07 0.02 -0.04 2.02 -0.25 1vveA22 PRO 6 HG2 -0.30 0.02 -0.05 -0.04 2.03 1.67 1vveA22 PRO 6 HG3 -0.61 -0.07 -0.02 -0.04 2.03 1.29 1vveA22 PRO 6 HD2 0.25 0.01 0.12 -0.04 3.68 4.02 1vveA22 PRO 6 HD3 -0.27 0.14 0.04 -0.04 3.65 3.52 1vveA22 PRO 7 HA -0.24 0.06 0.40 -0.51 4.44 4.15 1vveA22 PRO 7 HB2 -0.12 0.09 0.06 -0.04 2.28 2.27 1vveA22 PRO 7 HB3 -0.09 -0.01 0.10 -0.04 2.02 1.98 1vveA22 PRO 7 HG2 -0.10 0.10 -0.00 -0.04 2.03 1.99 1vveA22 PRO 7 HG3 -0.04 0.00 0.06 -0.04 2.03 2.02 1vveA22 PRO 7 HD2 -0.35 0.05 0.15 -0.04 3.68 3.49 1vveA22 PRO 7 HD3 -0.17 0.13 0.17 -0.04 3.65 3.73 1vveA22 SER 8 H -0.14 0.01 0.11 -0.55 8.46 7.89 1vveA22 SER 8 HA -0.21 0.12 0.36 -0.75 4.49 4.01 1vveA22 SER 8 HB2 -0.09 0.05 0.13 -0.04 3.95 4.00 1vveA22 SER 8 HB3 -0.04 0.00 0.12 -0.04 3.93 3.97 1vveA22 ILE 9 H -0.20 0.29 0.12 -0.55 8.25 7.91 1vveA22 ILE 9 HA -0.11 0.16 0.68 -0.75 4.18 4.15 1vveA22 ILE 9 HB -0.07 -0.10 0.05 -0.04 1.89 1.72 1vveA22 ILE 9 HG12 -1.18 0.05 -0.30 -0.04 1.49 0.02 1vveA22 ILE 9 HG13 -0.32 -0.01 -0.19 -0.04 1.21 0.65 1vveA22 ILE 9 HG23 -0.14 0.05 -0.17 -0.04 0.93 0.63 1vveA22 ILE 9 HD13 -0.03 0.07 -0.29 -0.04 0.88 0.59 1vveA22 SER 10 H -0.03 0.18 0.07 -0.55 8.46 8.14 1vveA22 SER 10 HA -0.01 -0.01 0.37 -0.75 4.49 4.09 1vveA22 SER 10 HB2 -0.01 0.01 0.18 -0.04 3.95 4.10 1vveA22 SER 10 HB3 0.00 -0.02 0.16 -0.04 3.93 4.03 1vveA22 ASN 11 H 0.00 0.11 0.35 -0.55 8.53 8.45 1vveA22 ASN 11 HA 0.00 -0.04 0.41 -0.75 4.76 4.37 1vveA22 ASN 11 HB2 0.21 0.09 -0.32 -0.04 2.88 2.82 1vveA22 ASN 11 HB3 0.15 -0.06 0.26 -0.04 2.79 3.11 1vveA22 ASN 11 HD21 -0.03 -0.00 0.07 -0.04 7.03 7.02 1vveA22 ASN 11 HD22 0.01 -0.02 0.05 -0.04 7.74 7.73 1vveA22 GLY 12 H -0.04 0.23 -0.09 -0.55 8.43 7.99 1vveA22 GLY 12 HA2 -0.01 -0.14 0.57 -0.51 4.01 3.92 1vveA22 GLY 12 HA3 -0.02 0.18 0.27 -0.51 4.01 3.93 1vveA22 ARG 13 H -0.03 0.28 -0.14 -0.55 8.46 8.02 1vveA22 ARG 13 HA -0.06 0.12 0.79 -0.75 4.34 4.43 1vveA22 ARG 13 HB2 -0.05 0.05 0.01 -0.04 1.90 1.87 1vveA22 ARG 13 HB3 -0.09 0.01 0.12 -0.04 1.80 1.80 1vveA22 ARG 13 HG2 -0.05 -0.10 -0.38 -0.04 1.67 1.10 1vveA22 ARG 13 HG3 -0.03 0.01 -0.21 -0.04 1.67 1.40 1vveA22 ARG 13 HD2 -0.05 0.04 -0.05 -0.04 3.22 3.12 1vveA22 ARG 13 HD3 -0.06 -0.00 -0.08 -0.04 3.22 3.05 1vveA22 HIS 14 H -0.22 0.23 0.19 -0.55 8.41 8.06 1vveA22 HIS 14 HA 0.12 0.10 0.60 -0.75 4.63 4.70 1vveA22 HIS 14 HB2 0.19 -0.11 -0.02 -0.04 3.26 3.29 1vveA22 HIS 14 HB3 -0.51 0.09 -0.48 -0.04 3.20 2.27 1vveA22 HIS 14 HD2 -0.18 -0.13 -0.23 -0.04 6.97 6.39 1vveA22 HIS 14 HE1 -0.02 -0.17 -0.14 -0.04 7.75 7.37 1vveA22 ASN 15 H 0.28 0.05 -0.03 -0.55 8.53 8.28 1vveA22 ASN 15 HA 0.22 -0.09 0.37 -0.75 4.76 4.51 1vveA22 ASN 15 HB2 -0.58 -0.02 -0.71 -0.04 2.88 1.52 1vveA22 ASN 15 HB3 -0.12 0.07 0.10 -0.04 2.79 2.79 1vveA22 ASN 15 HD21 -0.00 -0.01 0.01 -0.04 7.03 6.99 1vveA22 ASN 15 HD22 0.11 -0.00 0.11 -0.04 7.74 7.92 1vveA22 GLY 16 H 0.16 -0.03 0.13 -0.55 8.43 8.14 1vveA22 GLY 16 HA2 0.07 0.30 0.91 -0.51 4.01 4.77 1vveA22 GLY 16 HA3 0.13 -0.01 0.32 -0.51 4.01 3.94 1vveA22 TYR 17 H 0.16 0.00 0.13 -0.55 8.29 8.03 1vveA22 TYR 17 HA 0.00 0.21 0.65 -0.75 4.56 4.67 1vveA22 TYR 17 HB2 0.01 0.11 -0.17 -0.04 3.06 2.98 1vveA22 TYR 17 HB3 0.02 -0.04 0.03 -0.04 2.98 2.94 1vveA22 TYR 17 HD2 0.00 0.03 0.06 -0.04 7.15 7.20 1vveA22 TYR 17 HE2 -0.01 -0.01 0.03 -0.04 6.85 6.82 1vveA22 GLU 18 H 0.04 0.08 0.09 -0.55 8.60 8.26 1vveA22 GLU 18 HA -0.23 0.21 0.75 -0.75 4.29 4.26 1vveA22 GLU 18 HB2 -0.28 -0.14 0.18 -0.04 2.09 1.81 1vveA22 GLU 18 HB3 -0.21 0.09 -0.15 -0.04 1.99 1.67 1vveA22 GLU 18 HG2 -0.09 0.01 -0.15 -0.04 2.34 2.08 1vveA22 GLU 18 HG3 -0.82 0.20 -0.04 -0.04 2.34 1.65 1vveA22 ASP 19 H -0.10 -0.02 0.20 -0.55 8.40 7.94 1vveA22 ASP 19 HA 0.12 0.17 0.80 -0.75 4.63 4.96 1vveA22 ASP 19 HB2 0.27 -0.01 0.02 -0.04 2.71 2.96 1vveA22 ASP 19 HB3 0.07 0.12 -0.09 -0.04 2.70 2.77 1vveA22 PHE 20 H 0.16 -0.09 0.19 -0.55 8.34 8.05 1vveA22 PHE 20 HA 0.07 0.17 0.74 -0.75 4.62 4.85 1vveA22 PHE 20 HB2 -0.07 -0.01 0.15 -0.04 3.15 3.17 1vveA22 PHE 20 HB3 -0.01 -0.17 0.21 -0.04 3.06 3.05 1vveA22 PHE 20 HD2 0.00 -0.11 -0.22 -0.04 7.28 6.90 1vveA22 PHE 20 HE2 0.01 0.03 -0.03 -0.04 7.38 7.34 1vveA22 PHE 20 HZ 0.01 0.03 -0.02 -0.04 7.32 7.30 1vveA22 TYR 21 H 0.20 -0.20 0.27 -0.55 8.29 8.00 1vveA22 TYR 21 HA 0.11 0.01 0.33 -0.75 4.56 4.25 1vveA22 TYR 21 HB2 0.30 0.24 -0.74 -0.04 3.06 2.81 1vveA22 TYR 21 HB3 -0.12 -0.10 -0.21 -0.04 2.98 2.51 1vveA22 TYR 21 HD2 0.41 -0.00 -0.10 -0.04 7.15 7.42 1vveA22 TYR 21 HE2 0.18 -0.08 0.01 -0.04 6.85 6.92 1vveA22 THR 22 H 0.06 -0.09 0.31 -0.55 8.28 8.01 1vveA22 THR 22 HA -0.05 -0.15 0.55 -0.75 4.39 3.98 1vveA22 THR 22 HB -0.00 0.10 0.17 -0.04 4.32 4.54 1vveA22 THR 22 HG23 0.07 -0.02 0.06 -0.04 1.22 1.29 1vveA22 ASP 23 H -0.04 0.25 0.42 -0.55 8.40 8.49 1vveA22 ASP 23 HA -0.23 0.22 0.70 -0.75 4.63 4.56 1vveA22 ASP 23 HB2 -0.12 -0.08 -0.02 -0.04 2.71 2.46 1vveA22 ASP 23 HB3 -0.07 0.01 -0.00 -0.04 2.70 2.60 1vveA22 GLY 24 H -0.16 0.23 0.42 -0.55 8.43 8.37 1vveA22 GLY 24 HA2 -0.08 0.00 0.34 -0.51 4.01 3.76 1vveA22 GLY 24 HA3 -0.05 0.03 0.51 -0.51 4.01 3.98 1vveA22 SER 25 H -0.22 0.24 -0.28 -0.55 8.46 7.65 1vveA22 SER 25 HA -0.06 0.17 0.76 -0.75 4.49 4.61 1vveA22 SER 25 HB2 -0.34 -0.03 -0.09 -0.04 3.95 3.45 1vveA22 SER 25 HB3 -0.70 -0.05 0.05 -0.04 3.93 3.18 1vveA22 VAL 26 H -0.29 0.21 0.16 -0.55 8.24 7.76 1vveA22 VAL 26 HA 0.10 0.20 0.39 -0.75 4.13 4.06 1vveA22 VAL 26 HB -0.02 -0.12 -0.08 -0.04 2.12 1.86 1vveA22 VAL 26 HG13 -0.02 -0.09 -0.21 -0.04 0.97 0.62 1vveA22 VAL 26 HG23 -0.03 0.03 -0.21 -0.04 0.95 0.70 1vveA22 VAL 27 H -0.04 0.33 -0.03 -0.55 8.24 7.94 1vveA22 VAL 27 HA 0.03 0.15 0.88 -0.75 4.13 4.44 1vveA22 VAL 27 HB -0.56 -0.03 0.05 -0.04 2.12 1.54 1vveA22 VAL 27 HG13 0.06 0.05 -0.21 -0.04 0.97 0.83 1vveA22 VAL 27 HG23 -0.29 0.02 -0.32 -0.04 0.95 0.33 1vveA22 THR 28 H 0.06 0.14 0.02 -0.55 8.28 7.95 1vveA22 THR 28 HA -0.02 0.10 0.29 -0.75 4.39 4.01 1vveA22 THR 28 HB 0.06 0.01 0.00 -0.04 4.32 4.35 1vveA22 THR 28 HG23 0.03 -0.00 -0.06 -0.04 1.22 1.15 1vveA22 TYR 29 H 0.01 0.17 0.18 -0.55 8.29 8.11 1vveA22 TYR 29 HA 0.01 -0.04 0.50 -0.75 4.56 4.29 1vveA22 TYR 29 HB2 -0.03 -0.04 0.10 -0.04 3.06 3.06 1vveA22 TYR 29 HB3 -0.01 0.09 -0.15 -0.04 2.98 2.87 1vveA22 TYR 29 HD2 -0.03 -0.01 -0.10 -0.04 7.15 6.97 1vveA22 TYR 29 HE2 -0.26 -0.07 -0.09 -0.04 6.85 6.38 1vveA22 SER 30 H 0.09 0.31 -0.14 -0.55 8.46 8.17 1vveA22 SER 30 HA 0.05 0.09 0.48 -0.75 4.49 4.36 1vveA22 SER 30 HB2 -0.01 -0.19 -0.04 -0.04 3.95 3.67 1vveA22 SER 30 HB3 0.01 0.02 0.04 -0.04 3.93 3.96 1vveA22 CYS 31 H 0.03 0.17 0.18 -0.55 8.50 8.33 1vveA22 CYS 31 HA 0.05 0.19 1.04 -0.75 4.58 5.11 1vveA22 CYS 31 HB2 0.09 0.14 0.05 -0.04 2.97 3.21 1vveA22 CYS 31 HB3 0.18 -0.02 -0.05 -0.04 2.97 3.05 1vveA22 ASN 32 H 0.01 0.52 0.24 -0.55 8.53 8.76 1vveA22 ASN 32 HA -0.14 -0.03 0.29 -0.75 4.76 4.12 1vveA22 ASN 32 HB2 -0.71 0.18 0.15 -0.04 2.88 2.46 1vveA22 ASN 32 HB3 -0.74 0.02 -0.12 -0.04 2.79 1.91 1vveA22 ASN 32 HD21 -0.29 0.08 0.06 -0.04 7.03 6.84 1vveA22 ASN 32 HD22 -0.15 -0.05 0.00 -0.04 7.74 7.50 1vveA22 SER 33 H -0.14 0.07 0.13 -0.55 8.46 7.98 1vveA22 SER 33 HA -0.03 0.06 0.45 -0.75 4.49 4.21 1vveA22 SER 33 HB2 -0.04 0.02 0.09 -0.04 3.95 3.98 1vveA22 SER 33 HB3 -0.07 -0.01 0.19 -0.04 3.93 4.00 1vveA22 GLY 34 H 0.02 0.23 0.26 -0.55 8.43 8.40 1vveA22 GLY 34 HA2 0.05 -0.04 0.28 -0.51 4.01 3.80 1vveA22 GLY 34 HA3 0.06 0.16 0.80 -0.51 4.01 4.52 1vveA22 TYR 35 H 0.15 0.60 -0.11 -0.55 8.29 8.38 1vveA22 TYR 35 HA -0.02 0.04 0.60 -0.75 4.56 4.43 1vveA22 TYR 35 HB2 -0.02 0.11 -0.07 -0.04 3.06 3.05 1vveA22 TYR 35 HB3 -0.03 0.04 -0.25 -0.04 2.98 2.70 1vveA22 TYR 35 HD2 -0.02 0.18 -0.34 -0.04 7.15 6.93 1vveA22 TYR 35 HE2 -0.02 -0.03 -0.05 -0.04 6.85 6.71 1vveA22 SER 36 H -0.05 0.43 0.37 -0.55 8.46 8.66 1vveA22 SER 36 HA 0.01 0.04 0.50 -0.75 4.49 4.28 1vveA22 SER 36 HB2 -0.03 -0.12 0.04 -0.04 3.95 3.80 1vveA22 SER 36 HB3 -0.16 -0.03 -0.10 -0.04 3.93 3.60 1vveA22 LEU 37 H -0.07 0.10 0.13 -0.55 8.37 7.98 1vveA22 LEU 37 HA -0.05 0.43 0.86 -0.75 4.35 4.83 1vveA22 LEU 37 HB2 0.01 0.00 0.08 -0.04 1.64 1.69 1vveA22 LEU 37 HB3 -0.03 -0.11 0.23 -0.04 1.64 1.69 1vveA22 LEU 37 HG -0.03 0.11 -0.28 -0.04 1.64 1.39 1vveA22 LEU 37 HD13 0.07 -0.04 -0.10 -0.04 0.93 0.82 1vveA22 LEU 37 HD23 0.01 -0.06 -0.02 -0.04 0.89 0.78 1vveA22 ILE 38 H -0.13 0.38 0.20 -0.55 8.25 8.14 1vveA22 ILE 38 HA -0.32 0.12 0.68 -0.75 4.18 3.91 1vveA22 ILE 38 HB -0.10 -0.05 -0.02 -0.04 1.89 1.68 1vveA22 ILE 38 HG12 -0.13 0.00 -0.02 -0.04 1.49 1.30 1vveA22 ILE 38 HG13 -0.14 0.05 -0.03 -0.04 1.21 1.05 1vveA22 ILE 38 HG23 -0.19 -0.01 0.03 -0.04 0.93 0.71 1vveA22 ILE 38 HD13 -0.30 0.01 -0.41 -0.04 0.88 0.14 1vveA22 GLY 39 H -0.08 0.05 0.12 -0.55 8.43 7.97 1vveA22 GLY 39 HA2 -0.02 -0.03 0.33 -0.51 4.01 3.77 1vveA22 GLY 39 HA3 -0.03 0.13 0.61 -0.51 4.01 4.21 1vveA22 ASN 40 H -0.02 0.08 0.02 -0.55 8.53 8.07 1vveA22 ASN 40 HA -0.01 -0.05 0.33 -0.75 4.76 4.28 1vveA22 ASN 40 HB2 -0.02 -0.04 0.10 -0.04 2.88 2.87 1vveA22 ASN 40 HB3 -0.03 0.23 -0.02 -0.04 2.79 2.93 1vveA22 ASN 40 HD21 -0.01 0.05 -0.06 -0.04 7.03 6.98 1vveA22 ASN 40 HD22 -0.00 -0.04 -0.01 -0.04 7.74 7.64 1vveA22 SER 41 H 0.00 0.05 0.12 -0.55 8.46 8.08 1vveA22 SER 41 HA -0.01 0.16 0.40 -0.75 4.49 4.29 1vveA22 SER 41 HB2 0.02 -0.05 0.25 -0.04 3.95 4.14 1vveA22 SER 41 HB3 0.03 0.06 0.14 -0.04 3.93 4.11 1vveA22 GLY 42 H -0.07 0.78 -0.42 -0.55 8.43 8.17 1vveA22 GLY 42 HA2 -0.09 -0.01 -0.31 -0.51 4.01 3.08 1vveA22 GLY 42 HA3 -0.04 0.03 0.28 -0.51 4.01 3.78 1vveA22 VAL 43 H -0.33 0.75 0.36 -0.55 8.24 8.47 1vveA22 VAL 43 HA -0.15 0.42 0.42 -0.75 4.13 4.06 1vveA22 VAL 43 HB -0.07 -0.13 -0.04 -0.04 2.12 1.84 1vveA22 VAL 43 HG13 0.02 0.05 -0.13 -0.04 0.97 0.87 1vveA22 VAL 43 HG23 -1.30 0.05 0.14 -0.04 0.95 -0.20 1vveA22 LEU 44 H 0.22 0.17 0.13 -0.55 8.37 8.34 1vveA22 LEU 44 HA -0.00 0.43 0.91 -0.75 4.35 4.94 1vveA22 LEU 44 HB2 -0.01 0.11 -0.11 -0.04 1.64 1.58 1vveA22 LEU 44 HB3 0.00 0.09 0.17 -0.04 1.64 1.86 1vveA22 LEU 44 HG -0.10 -0.08 -0.36 -0.04 1.64 1.06 1vveA22 LEU 44 HD13 -0.05 0.00 -0.07 -0.04 0.93 0.77 1vveA22 LEU 44 HD23 -0.04 -0.02 -0.04 -0.04 0.89 0.75 1vveA22 CYS 45 H -0.52 0.28 -0.20 -0.55 8.50 7.52 1vveA22 CYS 45 HA -0.69 0.23 0.47 -0.75 4.58 3.83 1vveA22 CYS 45 HB2 -3.53 -0.01 -0.17 -0.04 2.97 -0.78 1vveA22 CYS 45 HB3 -1.08 -0.02 -0.17 -0.04 2.97 1.65 1vveA22 SER 46 H -0.26 0.63 0.17 -0.55 8.46 8.45 1vveA22 SER 46 HA -0.17 -0.19 1.06 -0.75 4.49 4.43 1vveA22 SER 46 HB2 -0.11 0.12 0.16 -0.04 3.95 4.08 1vveA22 SER 46 HB3 -0.09 0.02 0.16 -0.04 3.93 3.98 1vveA22 GLY 47 H -0.18 0.16 0.09 -0.55 8.43 7.94 1vveA22 GLY 47 HA2 -0.09 0.08 0.31 -0.51 4.01 3.80 1vveA22 GLY 47 HA3 -0.09 0.22 0.96 -0.51 4.01 4.59 1vveA22 GLY 48 H -0.19 0.18 0.03 -0.55 8.43 7.90 1vveA22 GLY 48 HA2 -0.17 0.17 0.05 -0.51 4.01 3.55 1vveA22 GLY 48 HA3 -0.10 0.03 0.27 -0.51 4.01 3.70 1vveA22 GLU 49 H -0.22 -0.05 -0.91 -0.55 8.60 6.88 1vveA22 GLU 49 HA -0.04 0.15 0.83 -0.75 4.29 4.48 1vveA22 GLU 49 HB2 -0.08 0.06 -0.15 -0.04 2.09 1.88 1vveA22 GLU 49 HB3 -0.03 0.02 -0.12 -0.04 1.99 1.82 1vveA22 GLU 49 HG2 -0.00 -0.04 -0.01 -0.04 2.34 2.25 1vveA22 GLU 49 HG3 -0.03 0.15 -0.30 -0.04 2.34 2.12 1vveA22 TRP 50 H 0.18 0.16 0.03 -0.55 7.97 7.80 1vveA22 TRP 50 HA -0.06 0.01 0.30 -0.75 4.62 4.11 1vveA22 TRP 50 HB2 -0.01 0.02 0.09 -0.04 3.23 3.28 1vveA22 TRP 50 HB3 -0.04 0.01 -0.11 -0.04 3.23 3.06 1vveA22 TRP 50 HD1 -0.01 0.02 -0.06 -0.04 7.22 7.12 1vveA22 TRP 50 HE1 0.03 0.39 -0.26 -0.04 10.20 10.32 1vveA22 TRP 50 HE3 -0.15 -0.07 -0.27 -0.04 7.59 7.06 1vveA22 TRP 50 HZ2 0.32 0.15 -0.43 -0.04 7.44 7.44 1vveA22 TRP 50 HZ3 -0.33 -0.07 -0.52 -0.04 7.13 6.16 1vveA22 TRP 50 HH2 -1.04 0.03 -0.34 -0.04 7.19 5.80 1vveA22 SER 51 H 0.15 0.34 0.15 -0.55 8.46 8.56 1vveA22 SER 51 HA 0.07 0.13 0.80 -0.75 4.49 4.73 1vveA22 SER 51 HB2 -0.00 0.08 -0.15 -0.04 3.95 3.84 1vveA22 SER 51 HB3 0.00 0.01 0.00 -0.04 3.93 3.90 1vveA22 ASP 52 H 0.02 0.11 0.14 -0.55 8.40 8.12 1vveA22 ASP 52 HA 0.00 0.01 0.36 -0.75 4.63 4.24 1vveA22 ASP 52 HB2 0.00 0.10 -0.57 -0.04 2.71 2.20 1vveA22 ASP 52 HB3 -0.02 0.03 0.26 -0.04 2.70 2.94 1vveA22 PRO 53 HA -0.18 0.12 0.57 -0.51 4.44 4.45 1vveA22 PRO 53 HB2 0.14 0.14 -0.04 -0.04 2.28 2.47 1vveA22 PRO 53 HB3 0.07 -0.01 -0.04 -0.04 2.02 1.99 1vveA22 PRO 53 HG2 0.05 0.03 0.06 -0.04 2.03 2.13 1vveA22 PRO 53 HG3 0.06 0.03 -0.01 -0.04 2.03 2.06 1vveA22 PRO 53 HD2 0.01 0.09 0.19 -0.04 3.68 3.93 1vveA22 PRO 53 HD3 0.03 -0.10 0.15 -0.04 3.65 3.68 1vveA22 PRO 54 HA -0.01 -0.08 0.54 -0.51 4.44 4.38 1vveA22 PRO 54 HB2 -0.00 0.17 -0.02 -0.04 2.28 2.38 1vveA22 PRO 54 HB3 -0.03 0.07 -0.34 -0.04 2.02 1.68 1vveA22 PRO 54 HG2 0.05 -0.02 0.00 -0.04 2.03 2.02 1vveA22 PRO 54 HG3 -0.09 0.04 0.15 -0.04 2.03 2.09 1vveA22 PRO 54 HD2 -0.25 0.02 0.17 -0.04 3.68 3.58 1vveA22 PRO 54 HD3 -0.24 0.21 0.19 -0.04 3.65 3.76 1vveA22 THR 55 H -0.03 0.84 0.25 -0.55 8.28 8.79 1vveA22 THR 55 HA 0.02 0.12 0.83 -0.75 4.39 4.61 1vveA22 THR 55 HB -0.05 -0.04 0.00 -0.04 4.32 4.20 1vveA22 THR 55 HG23 -0.02 0.00 -0.17 -0.04 1.22 1.00 1vveA22 CYS 56 H -0.01 0.12 0.02 -0.55 8.50 8.08 1vveA22 CYS 56 HA 0.00 0.31 0.79 -0.75 4.58 4.93 1vveA22 CYS 56 HB2 0.05 0.13 -0.04 -0.04 2.97 3.07 1vveA22 CYS 56 HB3 0.15 -0.03 0.19 -0.04 2.97 3.23 1vveA22 GLN 57 H -0.14 0.33 0.01 -0.55 8.47 8.13 1vveA22 GLN 57 HA -0.55 0.20 0.88 -0.75 4.36 4.13 1vveA22 GLN 57 HB2 -0.21 0.14 0.11 -0.04 2.15 2.15 1vveA22 GLN 57 HB3 -0.19 -0.02 0.09 -0.04 2.02 1.86 1vveA22 GLN 57 HG2 -0.11 -0.16 -0.16 -0.04 2.40 1.93 1vveA22 GLN 57 HG3 -0.14 0.09 -0.02 -0.04 2.39 2.28 1vveA22 GLN 57 HE21 -0.08 -0.02 -0.02 -0.04 6.97 6.81 1vveA22 GLN 57 HE22 -0.06 -0.01 -0.01 -0.04 7.69 7.57 1vveA22 ILE 58 H -0.41 0.14 0.19 -0.55 8.25 7.62 1vveA22 ILE 58 HA -0.20 0.17 0.92 -0.75 4.18 4.31 1vveA22 ILE 58 HB -0.12 -0.02 0.02 -0.04 1.89 1.72 1vveA22 ILE 58 HG12 -0.13 0.04 0.01 -0.04 1.49 1.37 1vveA22 ILE 58 HG13 -0.91 -0.05 -0.01 -0.04 1.21 0.20 1vveA22 ILE 58 HG23 0.04 0.02 0.04 -0.04 0.93 0.99 1vveA22 ILE 58 HD13 -0.18 0.01 0.09 -0.04 0.88 0.76 1vveA22 VAL 59 H -0.05 0.24 0.14 -0.55 8.24 8.03 1vveA22 VAL 59 HA -0.07 0.16 0.69 -0.75 4.13 4.16 1vveA22 VAL 59 HB 0.01 0.07 0.31 -0.04 2.12 2.48 1vveA22 VAL 59 HG13 -0.09 0.13 -0.28 -0.04 0.97 0.69 1vveA22 VAL 59 HG23 0.06 -0.03 -0.02 -0.04 0.95 0.92 1vveA22 LYS 60 H -0.05 0.13 -0.10 -0.55 8.42 7.84 1vveA22 LYS 60 HA -0.05 0.45 0.75 -0.75 4.32 4.71 1vveA22 LYS 60 HB2 -0.03 -0.05 0.21 -0.04 1.87 1.95 1vveA22 LYS 60 HB3 -0.04 0.08 0.14 -0.04 1.79 1.93 1vveA22 LYS 60 HG2 -0.03 0.04 0.08 -0.04 1.46 1.51 1vveA22 LYS 60 HG3 -0.02 -0.09 0.04 -0.04 1.46 1.36 1vveA22 LYS 60 HD2 0.02 0.05 0.07 -0.04 1.69 1.79 1vveA22 LYS 60 HD3 -0.01 -0.04 0.07 -0.04 1.68 1.66 1vveA22 LYS 60 HE2 -0.01 0.02 0.04 -0.04 2.99 2.99 1vveA22 LYS 60 HE3 0.00 0.01 0.02 -0.04 2.99 2.99 1vveA22 CYS 61 H -0.13 0.17 0.04 -0.55 8.50 8.03 1vveA22 CYS 61 HA -0.15 0.02 -0.07 -0.75 4.58 3.62 1vveA22 CYS 61 HB2 -0.61 -0.04 -0.12 -0.04 2.97 2.15 1vveA22 CYS 61 HB3 -0.87 -0.07 -0.27 -0.04 2.97 1.72 1vveA22 PRO 62 HA 0.07 0.15 0.45 -0.51 4.44 4.59 1vveA22 PRO 62 HB2 0.22 -0.00 0.19 -0.04 2.28 2.65 1vveA22 PRO 62 HB3 0.10 0.07 0.12 -0.04 2.02 2.28 1vveA22 PRO 62 HG2 0.36 -0.05 0.11 -0.04 2.03 2.41 1vveA22 PRO 62 HG3 0.13 0.10 0.12 -0.04 2.03 2.34 1vveA22 PRO 62 HD2 -0.18 -0.06 -0.10 -0.04 3.68 3.30 1vveA22 PRO 62 HD3 -0.03 0.44 -0.09 -0.04 3.65 3.93 1vveA22 HIS 63 H 0.51 0.17 0.09 -0.55 8.41 8.63 1vveA22 HIS 63 HA 0.67 0.23 0.60 -0.75 4.63 5.38 1vveA22 HIS 63 HB2 0.27 -0.07 -0.16 -0.04 3.26 3.27 1vveA22 HIS 63 HB3 0.27 -0.10 -0.08 -0.04 3.20 3.25 1vveA22 HIS 63 HD2 0.58 -0.02 0.11 -0.04 6.97 7.60 1vveA22 HIS 63 HE1 0.29 -0.07 0.01 -0.04 7.75 7.93 1vveA22 PRO 64 HA -1.11 0.12 0.47 -0.51 4.44 3.41 1vveA22 PRO 64 HB2 -0.81 -0.00 0.19 -0.04 2.28 1.62 1vveA22 PRO 64 HB3 -3.93 0.05 0.06 -0.04 2.02 -1.84 1vveA22 PRO 64 HG2 -0.30 -0.07 0.10 -0.04 2.03 1.72 1vveA22 PRO 64 HG3 -1.43 0.10 0.09 -0.04 2.03 0.74 1vveA22 PRO 64 HD2 0.40 0.12 0.10 -0.04 3.68 4.26 1vveA22 PRO 64 HD3 0.02 0.18 0.03 -0.04 3.65 3.84 1vveA22 THR 65 H 0.02 0.59 0.02 -0.55 8.28 8.36 1vveA22 THR 65 HA 0.04 0.04 0.55 -0.75 4.39 4.26 1vveA22 THR 65 HB 0.01 -0.02 0.02 -0.04 4.32 4.29 1vveA22 THR 65 HG23 0.03 0.00 -0.05 -0.04 1.22 1.16 1vveA22 ILE 66 H -0.02 0.17 0.15 -0.55 8.25 8.00 1vveA22 ILE 66 HA -0.16 0.11 0.34 -0.75 4.18 3.71 1vveA22 ILE 66 HB -0.55 0.28 0.05 -0.04 1.89 1.62 1vveA22 ILE 66 HG12 -0.18 -0.31 -0.73 -0.04 1.49 0.23 1vveA22 ILE 66 HG13 -0.23 -0.12 -0.03 -0.04 1.21 0.79 1vveA22 ILE 66 HG23 -0.09 0.08 -0.71 -0.04 0.93 0.17 1vveA22 ILE 66 HD13 -0.37 -0.00 -0.41 -0.04 0.88 0.05 1vveA22 SER 67 H -0.14 0.25 0.10 -0.55 8.46 8.12 1vveA22 SER 67 HA -0.08 0.03 0.51 -0.75 4.49 4.20 1vveA22 SER 67 HB2 -0.11 0.01 0.13 -0.04 3.95 3.94 1vveA22 SER 67 HB3 -0.16 0.05 0.13 -0.04 3.93 3.91 1vveA22 ASN 68 H -0.04 0.18 0.25 -0.55 8.53 8.38 1vveA22 ASN 68 HA 0.00 0.02 0.37 -0.75 4.76 4.40 1vveA22 ASN 68 HB2 -0.19 0.14 -0.30 -0.04 2.88 2.48 1vveA22 ASN 68 HB3 -0.05 -0.05 0.25 -0.04 2.79 2.90 1vveA22 ASN 68 HD21 -0.08 0.05 -0.00 -0.04 7.03 6.95 1vveA22 ASN 68 HD22 0.04 0.00 0.02 -0.04 7.74 7.76 1vveA22 GLY 69 H -0.18 0.02 -0.48 -0.55 8.43 7.25 1vveA22 GLY 69 HA2 -0.39 0.28 0.57 -0.51 4.01 3.96 1vveA22 GLY 69 HA3 -0.19 -0.08 0.05 -0.51 4.01 3.28 1vveA22 TYR 70 H -0.40 -0.11 -0.03 -0.55 8.29 7.20 1vveA22 TYR 70 HA 0.20 0.05 0.23 -0.75 4.56 4.28 1vveA22 TYR 70 HB2 -0.02 -0.08 -0.04 -0.04 3.06 2.88 1vveA22 TYR 70 HB3 -0.01 -0.01 0.10 -0.04 2.98 3.01 1vveA22 TYR 70 HD2 -0.01 -0.03 -0.31 -0.04 7.15 6.77 1vveA22 TYR 70 HE2 0.02 0.02 -0.09 -0.04 6.85 6.75 1vveA22 LEU 71 H 0.19 0.15 0.11 -0.55 8.37 8.27 1vveA22 LEU 71 HA -0.71 0.17 0.20 -0.75 4.35 3.26 1vveA22 LEU 71 HB2 -0.32 -0.24 0.04 -0.04 1.64 1.08 1vveA22 LEU 71 HB3 -0.93 0.11 -0.01 -0.04 1.64 0.77 1vveA22 LEU 71 HG 0.01 -0.10 0.14 -0.04 1.64 1.65 1vveA22 LEU 71 HD13 0.04 0.00 -0.08 -0.04 0.93 0.85 1vveA22 LEU 71 HD23 -0.07 0.06 0.09 -0.04 0.89 0.93 1vveA22 SER 72 H 0.02 -0.01 -0.03 -0.55 8.46 7.90 1vveA22 SER 72 HA 0.02 -0.05 0.22 -0.75 4.49 3.93 1vveA22 SER 72 HB2 0.25 -0.09 0.04 -0.04 3.95 4.10 1vveA22 SER 72 HB3 0.33 0.18 -0.69 -0.04 3.93 3.70 1vveA22 SER 73 H -0.06 -0.13 -0.28 -0.55 8.46 7.45 1vveA22 SER 73 HA -0.01 0.24 0.89 -0.75 4.49 4.85 1vveA22 SER 73 HB2 -0.08 0.22 -0.02 -0.04 3.95 4.04 1vveA22 SER 73 HB3 -0.07 -0.11 0.14 -0.04 3.93 3.84 1vveA22 GLY 74 H -0.02 -0.05 -0.01 -0.55 8.43 7.80 1vveA22 GLY 74 HA2 0.08 0.05 0.41 -0.51 4.01 4.05 1vveA22 GLY 74 HA3 0.06 0.10 0.37 -0.51 4.01 4.03 1vveA22 PHE 75 H 0.26 0.13 0.10 -0.55 8.34 8.28 1vveA22 PHE 75 HA 0.25 0.23 0.85 -0.75 4.62 5.20 1vveA22 PHE 75 HB2 -0.01 0.01 0.05 -0.04 3.15 3.16 1vveA22 PHE 75 HB3 0.01 -0.06 0.07 -0.04 3.06 3.04 1vveA22 PHE 75 HD2 0.06 -0.03 -0.27 -0.04 7.28 7.00 1vveA22 PHE 75 HE2 -0.39 -0.03 -0.14 -0.04 7.38 6.78 1vveA22 PHE 75 HZ 0.17 0.00 -0.14 -0.04 7.32 7.31 1vveA22 LYS 76 H -0.72 0.26 0.15 -0.55 8.42 7.56 1vveA22 LYS 76 HA -0.19 0.08 0.61 -0.75 4.32 4.06 1vveA22 LYS 76 HB2 -0.09 -0.01 -0.46 -0.04 1.87 1.27 1vveA22 LYS 76 HB3 -0.68 0.26 -0.02 -0.04 1.79 1.30 1vveA22 LYS 76 HG2 -0.17 -0.16 0.16 -0.04 1.46 1.24 1vveA22 LYS 76 HG3 -0.05 0.07 0.15 -0.04 1.46 1.59 1vveA22 LYS 76 HD2 -0.12 0.09 0.02 -0.04 1.69 1.63 1vveA22 LYS 76 HD3 -0.09 -0.03 0.03 -0.04 1.68 1.54 1vveA22 LYS 76 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1vveA22 LYS 76 HE3 0.01 0.03 -0.00 -0.04 2.99 2.99 1vveA22 ARG 77 H -0.19 0.13 0.16 -0.55 8.46 8.01 1vveA22 ARG 77 HA 0.05 0.03 0.40 -0.75 4.34 4.07 1vveA22 ARG 77 HB2 -0.10 -0.05 0.19 -0.04 1.90 1.91 1vveA22 ARG 77 HB3 -0.08 0.05 0.00 -0.04 1.80 1.73 1vveA22 ARG 77 HG2 0.09 0.03 0.08 -0.04 1.67 1.82 1vveA22 ARG 77 HG3 0.10 -0.04 0.08 -0.04 1.67 1.77 1vveA22 ARG 77 HD2 0.05 -0.01 0.03 -0.04 3.22 3.25 1vveA22 ARG 77 HD3 -0.00 0.00 0.04 -0.04 3.22 3.22 1vveA22 SER 78 H -0.49 0.03 -0.20 -0.55 8.46 7.25 1vveA22 SER 78 HA -0.39 0.34 0.77 -0.75 4.49 4.46 1vveA22 SER 78 HB2 -0.20 -0.05 -0.07 -0.04 3.95 3.60 1vveA22 SER 78 HB3 -0.15 0.07 0.10 -0.04 3.93 3.91 1vveA22 TYR 79 H -0.06 0.30 0.17 -0.55 8.29 8.15 1vveA22 TYR 79 HA -0.06 0.17 0.78 -0.75 4.56 4.70 1vveA22 TYR 79 HB2 -0.41 -0.07 -0.00 -0.04 3.06 2.54 1vveA22 TYR 79 HB3 -0.24 -0.00 0.10 -0.04 2.98 2.79 1vveA22 TYR 79 HD2 0.12 0.08 -0.16 -0.04 7.15 7.14 1vveA22 TYR 79 HE2 0.19 0.05 0.01 -0.04 6.85 7.06 1vveA22 SER 80 H 0.00 0.14 0.01 -0.55 8.46 8.06 1vveA22 SER 80 HA -0.03 0.39 0.60 -0.75 4.49 4.69 1vveA22 SER 80 HB2 0.04 0.01 -0.08 -0.04 3.95 3.87 1vveA22 SER 80 HB3 -0.01 0.12 -0.23 -0.04 3.93 3.77 1vveA22 TYR 81 H 0.01 0.38 0.14 -0.55 8.29 8.27 1vveA22 TYR 81 HA -0.10 -0.09 0.03 -0.75 4.56 3.65 1vveA22 TYR 81 HB2 -0.06 -0.09 -0.02 -0.04 3.06 2.84 1vveA22 TYR 81 HB3 -0.04 -0.00 -0.33 -0.04 2.98 2.57 1vveA22 TYR 81 HD2 -0.03 -0.05 0.01 -0.04 7.15 7.04 1vveA22 TYR 81 HE2 -0.00 -0.02 0.03 -0.04 6.85 6.81 1vveA22 ASN 82 H -0.16 0.01 -0.48 -0.55 8.53 7.36 1vveA22 ASN 82 HA -0.24 0.03 0.26 -0.75 4.76 4.06 1vveA22 ASN 82 HB2 -0.25 0.30 -0.41 -0.04 2.88 2.48 1vveA22 ASN 82 HB3 -0.07 -0.08 0.07 -0.04 2.79 2.68 1vveA22 ASN 82 HD21 -0.05 0.04 0.05 -0.04 7.03 7.03 1vveA22 ASN 82 HD22 -0.06 -0.01 0.06 -0.04 7.74 7.70 1vveA22 ASP 83 H -0.01 0.17 0.12 -0.55 8.40 8.14 1vveA22 ASP 83 HA 0.12 0.06 0.36 -0.75 4.63 4.42 1vveA22 ASP 83 HB2 0.17 0.08 -0.05 -0.04 2.71 2.86 1vveA22 ASP 83 HB3 0.51 0.07 0.18 -0.04 2.70 3.42 1vveA22 ASN 84 H 0.06 0.04 -0.04 -0.55 8.53 8.05 1vveA22 ASN 84 HA 0.18 0.18 0.54 -0.75 4.76 4.91 1vveA22 ASN 84 HB2 0.03 -0.04 -0.04 -0.04 2.88 2.79 1vveA22 ASN 84 HB3 0.03 -0.06 0.13 -0.04 2.79 2.85 1vveA22 ASN 84 HD21 0.04 -0.07 -0.46 -0.04 7.03 6.49 1vveA22 ASN 84 HD22 0.09 0.08 -0.71 -0.04 7.74 7.16 1vveA22 VAL 85 H 0.14 0.37 0.46 -0.55 8.24 8.66 1vveA22 VAL 85 HA -0.15 0.00 0.63 -0.75 4.13 3.86 1vveA22 VAL 85 HB -0.62 -0.16 0.01 -0.04 2.12 1.31 1vveA22 VAL 85 HG13 -0.17 0.10 0.07 -0.04 0.97 0.93 1vveA22 VAL 85 HG23 -1.05 -0.01 0.07 -0.04 0.95 -0.09 1vveA22 ASP 86 H -0.19 0.03 0.15 -0.55 8.40 7.85 1vveA22 ASP 86 HA -0.13 0.09 0.69 -0.75 4.63 4.52 1vveA22 ASP 86 HB2 -0.07 -0.06 0.12 -0.04 2.71 2.66 1vveA22 ASP 86 HB3 -0.07 0.05 -0.01 -0.04 2.70 2.63 1vveA22 PHE 87 H 0.01 0.20 -0.22 -0.55 8.34 7.78 1vveA22 PHE 87 HA -0.06 0.04 0.57 -0.75 4.62 4.41 1vveA22 PHE 87 HB2 -0.06 -0.11 0.13 -0.04 3.15 3.06 1vveA22 PHE 87 HB3 -0.09 0.03 -0.12 -0.04 3.06 2.83 1vveA22 PHE 87 HD2 -0.09 0.15 -0.30 -0.04 7.28 6.99 1vveA22 PHE 87 HE2 -0.20 -0.01 -0.10 -0.04 7.38 7.03 1vveA22 PHE 87 HZ -0.60 -0.16 -0.07 -0.04 7.32 6.45 1vveA22 LYS 88 H 0.07 0.92 0.28 -0.55 8.42 9.14 1vveA22 LYS 88 HA 0.00 -0.01 0.74 -0.75 4.32 4.30 1vveA22 LYS 88 HB2 0.06 0.32 0.09 -0.04 1.87 2.30 1vveA22 LYS 88 HB3 0.01 -0.13 -0.01 -0.04 1.79 1.61 1vveA22 LYS 88 HG2 0.01 0.06 -0.07 -0.04 1.46 1.43 1vveA22 LYS 88 HG3 0.03 -0.04 -0.01 -0.04 1.46 1.39 1vveA22 LYS 88 HD2 0.07 -0.03 -0.01 -0.04 1.69 1.69 1vveA22 LYS 88 HD3 0.20 -0.05 -0.04 -0.04 1.68 1.75 1vveA22 LYS 88 HE2 0.16 -0.05 -0.06 -0.04 2.99 2.99 1vveA22 LYS 88 HE3 0.06 0.09 -0.04 -0.04 2.99 3.06 1vveA22 CYS 89 H -0.03 0.10 0.06 -0.55 8.50 8.08 1vveA22 CYS 89 HA -0.13 -0.04 0.44 -0.75 4.58 4.09 1vveA22 CYS 89 HB2 -0.03 -0.07 0.10 -0.04 2.97 2.94 1vveA22 CYS 89 HB3 -0.02 0.03 -0.10 -0.04 2.97 2.84 1vveA22 LYS 90 H -0.16 0.97 0.49 -0.55 8.42 9.17 1vveA22 LYS 90 HA -0.03 -0.03 0.26 -0.75 4.32 3.77 1vveA22 LYS 90 HB2 -0.00 0.26 0.34 -0.04 1.87 2.43 1vveA22 LYS 90 HB3 0.17 -0.08 0.17 -0.04 1.79 2.01 1vveA22 LYS 90 HG2 0.17 0.01 0.00 -0.04 1.46 1.60 1vveA22 LYS 90 HG3 -0.06 -0.26 -0.03 -0.04 1.46 1.07 1vveA22 LYS 90 HD2 0.16 -0.10 0.09 -0.04 1.69 1.79 1vveA22 LYS 90 HD3 0.28 0.04 0.07 -0.04 1.68 2.03 1vveA22 LYS 90 HE2 0.34 -0.00 0.00 -0.04 2.99 3.29 1vveA22 LYS 90 HE3 0.33 0.04 -0.02 -0.04 2.99 3.31 1vveA22 TYR 91 H -0.33 0.19 0.05 -0.55 8.29 7.64 1vveA22 TYR 91 HA -0.10 0.18 0.70 -0.75 4.56 4.59 1vveA22 TYR 91 HB2 -0.13 -0.03 0.01 -0.04 3.06 2.87 1vveA22 TYR 91 HB3 -0.05 0.09 -0.23 -0.04 2.98 2.75 1vveA22 TYR 91 HD2 -0.13 -0.01 -0.22 -0.04 7.15 6.75 1vveA22 TYR 91 HE2 0.02 -0.01 -0.03 -0.04 6.85 6.79 1vveA22 GLY 92 H -0.08 0.17 0.10 -0.55 8.43 8.07 1vveA22 GLY 92 HA2 -0.15 0.00 0.31 -0.51 4.01 3.66 1vveA22 GLY 92 HA3 -0.32 0.01 0.35 -0.51 4.01 3.54 1vveA22 TYR 93 H -0.15 0.06 -0.54 -0.55 8.29 7.12 1vveA22 TYR 93 HA -0.11 0.27 0.89 -0.75 4.56 4.85 1vveA22 TYR 93 HB2 -0.23 -0.15 -0.22 -0.04 3.06 2.42 1vveA22 TYR 93 HB3 -0.17 -0.05 -0.27 -0.04 2.98 2.44 1vveA22 TYR 93 HD2 -0.37 -0.12 0.02 -0.04 7.15 6.65 1vveA22 TYR 93 HE2 -0.63 -0.11 -0.02 -0.04 6.85 6.05 1vveA22 LYS 94 H 0.06 0.83 0.28 -0.55 8.42 9.03 1vveA22 LYS 94 HA 0.00 0.16 0.85 -0.75 4.32 4.58 1vveA22 LYS 94 HB2 0.01 0.01 -0.09 -0.04 1.87 1.75 1vveA22 LYS 94 HB3 -0.00 -0.04 0.00 -0.04 1.79 1.71 1vveA22 LYS 94 HG2 -0.01 -0.04 -0.04 -0.04 1.46 1.33 1vveA22 LYS 94 HG3 -0.00 0.00 -0.07 -0.04 1.46 1.35 1vveA22 LYS 94 HD2 -0.02 -0.06 -0.33 -0.04 1.69 1.24 1vveA22 LYS 94 HD3 -0.02 0.12 -0.43 -0.04 1.68 1.32 1vveA22 LYS 94 HE2 -0.01 0.02 -0.08 -0.04 2.99 2.88 1vveA22 LYS 94 HE3 -0.01 -0.01 -0.09 -0.04 2.99 2.85 1vveA22 LEU 95 H -0.02 0.19 0.03 -0.55 8.37 8.03 1vveA22 LEU 95 HA -0.08 0.05 -0.03 -0.75 4.35 3.53 1vveA22 LEU 95 HB2 -0.01 -0.00 0.07 -0.04 1.64 1.66 1vveA22 LEU 95 HB3 -0.04 -0.03 -0.24 -0.04 1.64 1.29 1vveA22 LEU 95 HG -0.04 -0.07 -0.16 -0.04 1.64 1.34 1vveA22 LEU 95 HD13 0.04 -0.04 -0.05 -0.04 0.93 0.84 1vveA22 LEU 95 HD23 -0.09 0.01 -0.36 -0.04 0.89 0.41 1vveA22 SER 96 H -0.07 0.79 0.20 -0.55 8.46 8.83 1vveA22 SER 96 HA -0.03 0.07 0.49 -0.75 4.49 4.26 1vveA22 SER 96 HB2 -0.04 -0.02 0.10 -0.04 3.95 3.95 1vveA22 SER 96 HB3 -0.07 0.25 0.32 -0.04 3.93 4.40 1vveA22 GLY 97 H -0.03 0.31 0.03 -0.55 8.43 8.20 1vveA22 GLY 97 HA2 -0.02 -0.01 0.27 -0.51 4.01 3.74 1vveA22 GLY 97 HA3 -0.05 0.21 0.55 -0.51 4.01 4.20 1vveA22 SER 98 H -0.04 0.15 -0.16 -0.55 8.46 7.85 1vveA22 SER 98 HA 0.03 0.06 0.64 -0.75 4.49 4.47 1vveA22 SER 98 HB2 0.03 0.09 -0.46 -0.04 3.95 3.57 1vveA22 SER 98 HB3 0.09 0.01 -0.14 -0.04 3.93 3.85 1vveA22 SER 99 H 0.05 0.18 0.08 -0.55 8.46 8.22 1vveA22 SER 99 HA 0.15 0.14 0.60 -0.75 4.49 4.62 1vveA22 SER 99 HB2 0.05 0.15 0.26 -0.04 3.95 4.37 1vveA22 SER 99 HB3 0.04 -0.06 0.13 -0.04 3.93 4.00 1vveA22 SER 100 H 0.15 0.14 -0.88 -0.55 8.46 7.33 1vveA22 SER 100 HA 0.01 0.10 0.58 -0.75 4.49 4.43 1vveA22 SER 100 HB2 0.03 0.02 -0.03 -0.04 3.95 3.92 1vveA22 SER 100 HB3 0.03 0.13 -0.34 -0.04 3.93 3.71 1vveA22 SER 101 H 0.02 0.64 0.19 -0.55 8.46 8.76 1vveA22 SER 101 HA 0.18 0.25 0.84 -0.75 4.49 5.01 1vveA22 SER 101 HB2 0.46 -0.06 -0.11 -0.04 3.95 4.21 1vveA22 SER 101 HB3 0.52 -0.13 -0.36 -0.04 3.93 3.92 1vveA22 THR 102 H 0.26 0.95 0.27 -0.55 8.28 9.21 1vveA22 THR 102 HA 0.46 0.25 0.74 -0.75 4.39 5.09 1vveA22 THR 102 HB 0.03 0.00 -0.11 -0.04 4.32 4.20 1vveA22 THR 102 HG23 -0.04 0.00 -0.66 -0.04 1.22 0.48 1vveA22 CYS 103 H -0.41 0.59 0.24 -0.55 8.50 8.37 1vveA22 CYS 103 HA -1.30 0.12 0.49 -0.75 4.58 3.14 1vveA22 CYS 103 HB2 -1.12 0.02 0.13 -0.04 2.97 1.97 1vveA22 CYS 103 HB3 -0.34 -0.02 0.14 -0.04 2.97 2.71 1vveA22 SER 104 H -0.23 0.20 0.53 -0.55 8.46 8.42 1vveA22 SER 104 HA 0.04 0.14 0.38 -0.75 4.49 4.30 1vveA22 SER 104 HB2 -0.02 -0.03 0.15 -0.04 3.95 4.01 1vveA22 SER 104 HB3 -0.01 -0.21 -0.01 -0.04 3.93 3.66 1vveA22 PRO 105 HA 0.03 0.09 0.51 -0.51 4.44 4.55 1vveA22 PRO 105 HB2 -0.15 0.03 0.08 -0.04 2.28 2.19 1vveA22 PRO 105 HB3 -0.37 0.09 0.05 -0.04 2.02 1.74 1vveA22 PRO 105 HG2 -0.02 0.03 -0.02 -0.04 2.03 1.98 1vveA22 PRO 105 HG3 -0.00 0.08 0.06 -0.04 2.03 2.12 1vveA22 PRO 105 HD2 0.07 0.08 0.14 -0.04 3.68 3.93 1vveA22 PRO 105 HD3 0.32 0.21 0.18 -0.04 3.65 4.32 1vveA22 GLY 106 H -0.03 0.02 -0.81 -0.55 8.43 7.07 1vveA22 GLY 106 HA2 -0.06 0.28 0.85 -0.51 4.01 4.57 1vveA22 GLY 106 HA3 -0.03 -0.02 0.19 -0.51 4.01 3.64 1vveA22 ASN 107 H -0.08 0.16 -0.30 -0.55 8.53 7.77 1vveA22 ASN 107 HA -0.10 -0.01 -0.41 -0.75 4.76 3.48 1vveA22 ASN 107 HB2 -0.06 -0.03 -0.47 -0.04 2.88 2.27 1vveA22 ASN 107 HB3 -0.05 0.20 0.27 -0.04 2.79 3.17 1vveA22 ASN 107 HD21 -0.02 0.00 0.03 -0.04 7.03 7.00 1vveA22 ASN 107 HD22 -0.03 -0.12 0.14 -0.04 7.74 7.69 1vveA22 THR 108 H -0.19 0.19 -0.05 -0.55 8.28 7.68 1vveA22 THR 108 HA -0.09 0.12 0.46 -0.75 4.39 4.12 1vveA22 THR 108 HB 0.02 -0.05 -0.11 -0.04 4.32 4.15 1vveA22 THR 108 HG23 0.01 0.04 0.03 -0.04 1.22 1.26 1vveA22 TRP 109 H 0.18 0.20 0.02 -0.55 7.97 7.82 1vveA22 TRP 109 HA 0.00 0.14 0.66 -0.75 4.62 4.66 1vveA22 TRP 109 HB2 0.04 -0.04 0.12 -0.04 3.23 3.31 1vveA22 TRP 109 HB3 0.09 0.12 -0.04 -0.04 3.23 3.36 1vveA22 TRP 109 HD1 0.04 0.05 -0.37 -0.04 7.22 6.89 1vveA22 TRP 109 HE1 -0.17 -0.00 -0.51 -0.04 10.20 9.48 1vveA22 TRP 109 HE3 -0.01 0.03 -0.43 -0.04 7.59 7.14 1vveA22 TRP 109 HZ2 -3.29 0.02 -0.07 -0.04 7.44 4.07 1vveA22 TRP 109 HZ3 -0.13 0.21 0.22 -0.04 7.13 7.39 1vveA22 TRP 109 HH2 -0.37 0.11 0.18 -0.04 7.19 7.06 1vveA22 LYS 110 H 0.10 0.33 0.14 -0.55 8.42 8.43 1vveA22 LYS 110 HA 0.12 0.00 0.54 -0.75 4.32 4.23 1vveA22 LYS 110 HB2 0.05 0.03 0.14 -0.04 1.87 2.05 1vveA22 LYS 110 HB3 0.06 0.03 -0.01 -0.04 1.79 1.83 1vveA22 LYS 110 HG2 0.06 0.05 -0.34 -0.04 1.46 1.19 1vveA22 LYS 110 HG3 0.02 -0.09 -0.20 -0.04 1.46 1.15 1vveA22 LYS 110 HD2 0.02 -0.00 -0.09 -0.04 1.69 1.58 1vveA22 LYS 110 HD3 0.04 0.03 -0.04 -0.04 1.68 1.66 1vveA22 LYS 110 HE2 0.04 0.01 -0.00 -0.04 2.99 3.00 1vveA22 LYS 110 HE3 0.04 -0.01 -0.06 -0.04 2.99 2.92 1vveA22 PRO 111 HA 0.07 -0.01 0.33 -0.51 4.44 4.32 1vveA22 PRO 111 HB2 0.05 0.07 0.01 -0.04 2.28 2.38 1vveA22 PRO 111 HB3 0.05 -0.01 0.11 -0.04 2.02 2.13 1vveA22 PRO 111 HG2 0.08 0.06 -0.06 -0.04 2.03 2.07 1vveA22 PRO 111 HG3 0.06 0.00 0.08 -0.04 2.03 2.14 1vveA22 PRO 111 HD2 0.13 0.27 0.42 -0.04 3.68 4.46 1vveA22 PRO 111 HD3 0.08 0.05 0.25 -0.04 3.65 3.99 1vveA22 GLU 112 H 0.05 0.01 0.10 -0.55 8.60 8.21 1vveA22 GLU 112 HA 0.06 -0.01 0.40 -0.75 4.29 3.99 1vveA22 GLU 112 HB2 0.01 -0.06 0.07 -0.04 2.09 2.08 1vveA22 GLU 112 HB3 -0.00 0.13 -0.01 -0.04 1.99 2.06 1vveA22 GLU 112 HG2 0.03 -0.04 0.10 -0.04 2.34 2.39 1vveA22 GLU 112 HG3 0.02 -0.01 0.06 -0.04 2.34 2.36 1vveA22 LEU 113 H 0.02 -0.03 0.20 -0.55 8.37 8.02 1vveA22 LEU 113 HA -0.24 0.10 0.41 -0.75 4.35 3.87 1vveA22 LEU 113 HB2 -0.06 -0.14 0.22 -0.04 1.64 1.62 1vveA22 LEU 113 HB3 -0.26 0.04 0.00 -0.04 1.64 1.38 1vveA22 LEU 113 HG -0.74 0.14 0.02 -0.04 1.64 1.02 1vveA22 LEU 113 HD13 0.06 -0.02 -0.00 -0.04 0.93 0.93 1vveA22 LEU 113 HD23 -0.05 -0.14 0.13 -0.04 0.89 0.79 1vveA22 PRO 114 HA -0.14 0.01 0.14 -0.51 4.44 3.94 1vveA22 PRO 114 HB2 -0.16 -0.10 -0.31 -0.04 2.28 1.67 1vveA22 PRO 114 HB3 -0.08 -0.08 -0.23 -0.04 2.02 1.59 1vveA22 PRO 114 HG2 -0.77 -0.02 -0.10 -0.04 2.03 1.09 1vveA22 PRO 114 HG3 -0.04 0.17 0.12 -0.04 2.03 2.24 1vveA22 PRO 114 HD2 -1.71 0.06 0.13 -0.04 3.68 2.12 1vveA22 PRO 114 HD3 -0.31 0.27 0.19 -0.04 3.65 3.75 1vveA22 LYS 115 H -0.12 0.16 -0.18 -0.55 8.42 7.73 1vveA22 LYS 115 HA -0.16 0.06 0.86 -0.75 4.32 4.32 1vveA22 LYS 115 HB2 -0.10 0.11 -0.02 -0.04 1.87 1.82 1vveA22 LYS 115 HB3 -0.09 -0.04 0.26 -0.04 1.79 1.88 1vveA22 LYS 115 HG2 -0.10 -0.02 -0.10 -0.04 1.46 1.20 1vveA22 LYS 115 HG3 -0.13 -0.01 -0.05 -0.04 1.46 1.23 1vveA22 LYS 115 HD2 -0.08 -0.04 -0.01 -0.04 1.69 1.51 1vveA22 LYS 115 HD3 -0.08 0.05 -0.02 -0.04 1.68 1.58 1vveA22 LYS 115 HE2 -0.06 0.03 0.01 -0.04 2.99 2.93 1vveA22 LYS 115 HE3 -0.07 -0.02 -0.00 -0.04 2.99 2.85 1vveA22 CYS 116 H -0.17 0.19 -0.09 -0.55 8.50 7.89 1vveA22 CYS 116 HA -0.09 -0.03 -0.04 -0.75 4.58 3.66 1vveA22 CYS 116 HB2 -0.16 -0.05 -0.21 -0.04 2.97 2.51 1vveA22 CYS 116 HB3 -0.22 0.01 0.07 -0.04 2.97 2.78 1vveA22 VAL 117 H -0.07 0.98 0.53 -0.55 8.24 9.13 1vveA22 VAL 117 HA -0.21 0.16 0.86 -0.75 4.13 4.19 1vveA22 VAL 117 HB -0.06 -0.07 0.14 -0.04 2.12 2.09 1vveA22 VAL 117 HG13 -0.09 0.02 -0.02 -0.04 0.97 0.84 1vveA22 VAL 117 HG23 -0.05 0.03 0.21 -0.04 0.95 1.10 1vveA22 ARG 118 H -0.06 0.20 0.11 -0.55 8.46 8.16 1vveA22 ARG 118 HA 0.17 0.29 0.89 -0.75 4.34 4.94 1vveA22 ARG 118 HB2 0.14 0.01 0.11 -0.04 1.90 2.11 1vveA22 ARG 118 HB3 0.41 0.16 -0.02 -0.04 1.80 2.32 1vveA22 ARG 118 HG2 -0.12 -0.07 0.07 -0.04 1.67 1.51 1vveA22 ARG 118 HG3 -0.00 -0.01 0.10 -0.04 1.67 1.71 1vveA22 ARG 118 HD2 0.04 -0.01 0.03 -0.04 3.22 3.24 1vveA22 ARG 118 HD3 0.13 0.06 -0.00 -0.04 3.22 3.36