============================================================================= 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 -15.324 -8.882 -2.327 -99.200 -91.000 TYR 17 0.840 -21.646 0.967 -9.170 -99.200 -91.000 PHE 20 1.000 -7.753 -5.944 -11.863 -99.200 -91.000 TYR 21 0.840 -11.525 -1.575 -5.225 -99.200 -91.000 TYR 29 0.840 -13.906 -6.647 3.063 -99.200 -91.000 TYR 35 0.840 -22.733 -12.225 11.733 -99.200 -91.000 TRP 50 1.040 -7.996 -6.653 -1.637 -99.200 -91.000 TRP6 50 1.020 -9.170 -4.574 -1.792 -99.200 -91.000 HIS 63 0.900 -29.106 -5.635 31.022 -99.200 -91.000 TYR 70 0.840 -29.126 4.857 38.080 -99.200 -91.000 PHE 75 1.000 -31.038 -0.800 30.757 -99.200 -91.000 TYR 79 0.840 -28.064 -2.221 26.349 -99.200 -91.000 TYR 81 0.840 -20.624 0.595 15.611 -99.200 -91.000 PHE 87 1.000 -22.866 3.148 32.815 -99.200 -91.000 TYR 91 0.840 -25.759 7.230 47.998 -99.200 -91.000 TYR 93 0.840 -21.556 6.895 47.020 -99.200 -91.000 TRP 109 1.040 -23.120 -2.375 28.282 -99.200 -91.000 TRP6 109 1.020 -24.121 -0.651 26.954 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vveA28 VAL 1 HA 0.01 -0.05 0.22 -0.75 4.13 3.56 1vveA28 VAL 1 HB -0.03 -0.03 0.04 -0.04 2.12 2.06 1vveA28 VAL 1 HG13 -0.03 0.01 -0.23 -0.04 0.97 0.68 1vveA28 VAL 1 HG23 -0.01 0.00 0.02 -0.04 0.95 0.92 1vveA28 LYS 2 H 0.03 0.25 0.18 -0.55 8.42 8.32 1vveA28 LYS 2 HA -0.08 0.07 0.62 -0.75 4.32 4.17 1vveA28 LYS 2 HB2 0.09 0.02 -0.13 -0.04 1.87 1.81 1vveA28 LYS 2 HB3 -0.20 -0.16 0.05 -0.04 1.79 1.43 1vveA28 LYS 2 HG2 -0.20 0.15 0.26 -0.04 1.46 1.63 1vveA28 LYS 2 HG3 -0.12 0.08 -0.39 -0.04 1.46 0.99 1vveA28 LYS 2 HD2 -0.61 -0.02 -0.05 -0.04 1.69 0.97 1vveA28 LYS 2 HD3 -1.04 -0.13 0.02 -0.04 1.68 0.48 1vveA28 LYS 2 HE2 -0.21 0.10 0.02 -0.04 2.99 2.86 1vveA28 LYS 2 HE3 -0.21 -0.00 -0.02 -0.04 2.99 2.72 1vveA28 CYS 3 H 0.07 -0.10 0.23 -0.55 8.50 8.16 1vveA28 CYS 3 HA 0.10 0.26 0.89 -0.75 4.58 5.06 1vveA28 CYS 3 HB2 -0.08 -0.11 -0.00 -0.04 2.97 2.74 1vveA28 CYS 3 HB3 -0.18 0.07 -0.09 -0.04 2.97 2.72 1vveA28 GLN 4 H 0.34 0.17 -0.04 -0.55 8.47 8.40 1vveA28 GLN 4 HA 0.09 -0.01 0.54 -0.75 4.36 4.22 1vveA28 GLN 4 HB2 0.12 0.09 0.02 -0.04 2.15 2.34 1vveA28 GLN 4 HB3 -0.13 -0.00 0.14 -0.04 2.02 1.99 1vveA28 GLN 4 HG2 -0.45 -0.02 -0.02 -0.04 2.40 1.88 1vveA28 GLN 4 HG3 0.38 -0.15 -0.06 -0.04 2.39 2.52 1vveA28 GLN 4 HE21 0.20 -0.04 -0.04 -0.04 6.97 7.06 1vveA28 GLN 4 HE22 0.08 0.02 -0.01 -0.04 7.69 7.74 1vveA28 SER 5 H 0.05 0.20 0.28 -0.55 8.46 8.45 1vveA28 SER 5 HA 0.31 -0.01 0.24 -0.75 4.49 4.27 1vveA28 SER 5 HB2 0.28 0.00 0.14 -0.04 3.95 4.33 1vveA28 SER 5 HB3 0.08 -0.06 0.27 -0.04 3.93 4.17 1vveA28 PRO 6 HA -1.11 0.06 0.37 -0.51 4.44 3.25 1vveA28 PRO 6 HB2 -0.75 0.18 -0.08 -0.04 2.28 1.58 1vveA28 PRO 6 HB3 -3.00 -0.08 -0.02 -0.04 2.02 -1.11 1vveA28 PRO 6 HG2 -0.57 0.03 -0.12 -0.04 2.03 1.33 1vveA28 PRO 6 HG3 -0.78 -0.07 -0.12 -0.04 2.03 1.02 1vveA28 PRO 6 HD2 0.17 0.04 0.06 -0.04 3.68 3.91 1vveA28 PRO 6 HD3 -0.26 0.13 -0.04 -0.04 3.65 3.44 1vveA28 PRO 7 HA -0.25 0.05 0.41 -0.51 4.44 4.14 1vveA28 PRO 7 HB2 -0.11 0.10 0.05 -0.04 2.28 2.28 1vveA28 PRO 7 HB3 -0.09 -0.01 0.10 -0.04 2.02 1.98 1vveA28 PRO 7 HG2 -0.08 0.09 -0.01 -0.04 2.03 1.99 1vveA28 PRO 7 HG3 -0.01 0.01 0.06 -0.04 2.03 2.04 1vveA28 PRO 7 HD2 -0.42 0.05 0.14 -0.04 3.68 3.41 1vveA28 PRO 7 HD3 -0.17 0.13 0.16 -0.04 3.65 3.73 1vveA28 SER 8 H -0.14 0.01 0.12 -0.55 8.46 7.91 1vveA28 SER 8 HA -0.23 0.08 0.34 -0.75 4.49 3.93 1vveA28 SER 8 HB2 -0.12 0.12 0.19 -0.04 3.95 4.10 1vveA28 SER 8 HB3 -0.07 -0.03 0.14 -0.04 3.93 3.93 1vveA28 ILE 9 H -0.23 0.30 0.07 -0.55 8.25 7.85 1vveA28 ILE 9 HA -0.09 0.18 0.69 -0.75 4.18 4.20 1vveA28 ILE 9 HB -0.04 -0.09 0.10 -0.04 1.89 1.81 1vveA28 ILE 9 HG12 -1.00 0.08 -0.24 -0.04 1.49 0.29 1vveA28 ILE 9 HG13 -0.36 -0.10 -0.22 -0.04 1.21 0.49 1vveA28 ILE 9 HG23 0.09 0.05 -0.16 -0.04 0.93 0.88 1vveA28 ILE 9 HD13 -0.00 0.04 -0.15 -0.04 0.88 0.73 1vveA28 SER 10 H -0.06 0.19 0.10 -0.55 8.46 8.14 1vveA28 SER 10 HA -0.11 -0.00 0.36 -0.75 4.49 3.98 1vveA28 SER 10 HB2 -0.08 -0.18 0.21 -0.04 3.95 3.85 1vveA28 SER 10 HB3 -0.14 0.14 0.06 -0.04 3.93 3.96 1vveA28 ASN 11 H -0.16 0.08 0.35 -0.55 8.53 8.25 1vveA28 ASN 11 HA -0.17 -0.03 0.42 -0.75 4.76 4.22 1vveA28 ASN 11 HB2 -0.71 0.17 -0.36 -0.04 2.88 1.94 1vveA28 ASN 11 HB3 -0.51 -0.07 0.26 -0.04 2.79 2.43 1vveA28 ASN 11 HD21 -0.05 -0.01 0.06 -0.04 7.03 6.99 1vveA28 ASN 11 HD22 -0.03 -0.02 0.03 -0.04 7.74 7.69 1vveA28 GLY 12 H -0.18 0.41 -0.37 -0.55 8.43 7.74 1vveA28 GLY 12 HA2 -0.13 -0.07 0.92 -0.51 4.01 4.23 1vveA28 GLY 12 HA3 -0.14 0.14 0.33 -0.51 4.01 3.82 1vveA28 ARG 13 H -0.12 0.61 0.13 -0.55 8.46 8.53 1vveA28 ARG 13 HA -0.16 0.18 0.85 -0.75 4.34 4.46 1vveA28 ARG 13 HB2 -0.12 -0.00 -0.07 -0.04 1.90 1.66 1vveA28 ARG 13 HB3 -0.15 0.02 0.05 -0.04 1.80 1.68 1vveA28 ARG 13 HG2 -0.10 0.01 -0.63 -0.04 1.67 0.91 1vveA28 ARG 13 HG3 -0.07 -0.03 -0.30 -0.04 1.67 1.24 1vveA28 ARG 13 HD2 -0.05 -0.00 -0.17 -0.04 3.22 2.95 1vveA28 ARG 13 HD3 -0.07 0.00 -0.11 -0.04 3.22 3.00 1vveA28 HIS 14 H -0.33 0.21 0.07 -0.55 8.41 7.81 1vveA28 HIS 14 HA -0.05 0.11 0.64 -0.75 4.63 4.58 1vveA28 HIS 14 HB2 -0.09 -0.03 -0.13 -0.04 3.26 2.97 1vveA28 HIS 14 HB3 -0.83 0.09 -0.48 -0.04 3.20 1.94 1vveA28 HIS 14 HD2 -0.26 -0.15 -0.24 -0.04 6.97 6.27 1vveA28 HIS 14 HE1 -0.08 -0.17 -0.05 -0.04 7.75 7.41 1vveA28 ASN 15 H 0.07 0.43 -0.00 -0.55 8.53 8.48 1vveA28 ASN 15 HA -0.03 0.12 0.69 -0.75 4.76 4.79 1vveA28 ASN 15 HB2 -0.03 0.03 0.03 -0.04 2.88 2.86 1vveA28 ASN 15 HB3 -0.04 -0.07 0.05 -0.04 2.79 2.69 1vveA28 ASN 15 HD21 -0.12 -0.02 -0.25 -0.04 7.03 6.60 1vveA28 ASN 15 HD22 -0.22 -0.01 -0.13 -0.04 7.74 7.34 1vveA28 GLY 16 H 0.18 0.22 0.10 -0.55 8.43 8.39 1vveA28 GLY 16 HA2 0.21 0.24 0.94 -0.51 4.01 4.89 1vveA28 GLY 16 HA3 0.39 0.09 0.39 -0.51 4.01 4.37 1vveA28 TYR 17 H 0.13 0.10 -0.16 -0.55 8.29 7.80 1vveA28 TYR 17 HA 0.01 0.00 0.31 -0.75 4.56 4.13 1vveA28 TYR 17 HB2 0.05 -0.06 -0.50 -0.04 3.06 2.50 1vveA28 TYR 17 HB3 0.04 0.14 0.27 -0.04 2.98 3.39 1vveA28 TYR 17 HD2 0.02 0.00 0.08 -0.04 7.15 7.21 1vveA28 TYR 17 HE2 0.01 -0.01 0.02 -0.04 6.85 6.83 1vveA28 GLU 18 H 0.04 0.01 -0.19 -0.55 8.60 7.92 1vveA28 GLU 18 HA -0.03 0.12 0.55 -0.75 4.29 4.18 1vveA28 GLU 18 HB2 -0.14 -0.21 0.12 -0.04 2.09 1.82 1vveA28 GLU 18 HB3 -0.00 0.18 -0.15 -0.04 1.99 1.98 1vveA28 GLU 18 HG2 0.04 -0.08 -0.50 -0.04 2.34 1.76 1vveA28 GLU 18 HG3 -0.45 0.05 -0.27 -0.04 2.34 1.63 1vveA28 ASP 19 H -0.05 0.02 0.19 -0.55 8.40 8.01 1vveA28 ASP 19 HA -0.02 0.22 0.96 -0.75 4.63 5.03 1vveA28 ASP 19 HB2 -0.07 -0.03 0.10 -0.04 2.71 2.66 1vveA28 ASP 19 HB3 -0.17 -0.01 0.05 -0.04 2.70 2.53 1vveA28 PHE 20 H 0.02 -0.11 0.15 -0.55 8.34 7.86 1vveA28 PHE 20 HA 0.10 0.17 0.79 -0.75 4.62 4.92 1vveA28 PHE 20 HB2 -0.03 -0.04 0.09 -0.04 3.15 3.13 1vveA28 PHE 20 HB3 -0.01 0.02 0.03 -0.04 3.06 3.06 1vveA28 PHE 20 HD2 0.05 0.05 -0.18 -0.04 7.28 7.16 1vveA28 PHE 20 HE2 0.04 0.00 -0.12 -0.04 7.38 7.26 1vveA28 PHE 20 HZ 0.03 0.05 -0.06 -0.04 7.32 7.30 1vveA28 TYR 21 H 0.40 -0.15 0.14 -0.55 8.29 8.13 1vveA28 TYR 21 HA 0.14 0.07 0.41 -0.75 4.56 4.43 1vveA28 TYR 21 HB2 0.39 0.36 -0.43 -0.04 3.06 3.33 1vveA28 TYR 21 HB3 -0.06 -0.12 -0.19 -0.04 2.98 2.56 1vveA28 TYR 21 HD2 0.46 -0.03 -0.16 -0.04 7.15 7.38 1vveA28 TYR 21 HE2 0.21 -0.08 -0.04 -0.04 6.85 6.90 1vveA28 THR 22 H 0.17 0.01 0.25 -0.55 8.28 8.16 1vveA28 THR 22 HA -0.09 -0.17 0.49 -0.75 4.39 3.87 1vveA28 THR 22 HB -0.04 0.27 0.36 -0.04 4.32 4.88 1vveA28 THR 22 HG23 -0.10 0.03 0.05 -0.04 1.22 1.16 1vveA28 ASP 23 H -0.06 0.41 0.38 -0.55 8.40 8.59 1vveA28 ASP 23 HA -0.19 0.16 0.75 -0.75 4.63 4.60 1vveA28 ASP 23 HB2 -0.10 -0.07 -0.08 -0.04 2.71 2.41 1vveA28 ASP 23 HB3 -0.07 0.05 0.02 -0.04 2.70 2.65 1vveA28 GLY 24 H -0.15 0.21 0.37 -0.55 8.43 8.31 1vveA28 GLY 24 HA2 -0.08 0.00 0.28 -0.51 4.01 3.70 1vveA28 GLY 24 HA3 -0.06 0.03 0.44 -0.51 4.01 3.92 1vveA28 SER 25 H -0.20 0.13 -0.59 -0.55 8.46 7.25 1vveA28 SER 25 HA 0.01 0.13 0.54 -0.75 4.49 4.41 1vveA28 SER 25 HB2 -0.49 0.00 -0.17 -0.04 3.95 3.25 1vveA28 SER 25 HB3 0.32 0.11 0.06 -0.04 3.93 4.37 1vveA28 VAL 26 H -0.17 0.21 0.16 -0.55 8.24 7.89 1vveA28 VAL 26 HA 0.05 0.27 0.58 -0.75 4.13 4.28 1vveA28 VAL 26 HB -0.00 -0.10 0.01 -0.04 2.12 1.99 1vveA28 VAL 26 HG13 -0.01 -0.08 -0.14 -0.04 0.97 0.69 1vveA28 VAL 26 HG23 -0.03 0.02 -0.28 -0.04 0.95 0.62 1vveA28 VAL 27 H -0.01 0.27 0.05 -0.55 8.24 8.00 1vveA28 VAL 27 HA 0.05 0.19 0.84 -0.75 4.13 4.46 1vveA28 VAL 27 HB -0.38 -0.04 -0.02 -0.04 2.12 1.63 1vveA28 VAL 27 HG13 0.22 0.04 -0.39 -0.04 0.97 0.81 1vveA28 VAL 27 HG23 -0.28 0.01 -0.43 -0.04 0.95 0.21 1vveA28 THR 28 H 0.10 0.20 0.01 -0.55 8.28 8.04 1vveA28 THR 28 HA 0.02 0.04 0.07 -0.75 4.39 3.78 1vveA28 THR 28 HB 0.07 0.00 0.13 -0.04 4.32 4.48 1vveA28 THR 28 HG23 0.04 -0.03 0.06 -0.04 1.22 1.24 1vveA28 TYR 29 H 0.08 0.14 0.19 -0.55 8.29 8.16 1vveA28 TYR 29 HA -0.02 0.00 0.52 -0.75 4.56 4.31 1vveA28 TYR 29 HB2 -0.04 -0.03 0.12 -0.04 3.06 3.07 1vveA28 TYR 29 HB3 -0.04 0.06 -0.07 -0.04 2.98 2.89 1vveA28 TYR 29 HD2 -0.07 -0.02 -0.16 -0.04 7.15 6.86 1vveA28 TYR 29 HE2 -0.29 -0.05 -0.13 -0.04 6.85 6.34 1vveA28 SER 30 H -0.04 0.89 0.18 -0.55 8.46 8.95 1vveA28 SER 30 HA 0.03 0.21 0.83 -0.75 4.49 4.80 1vveA28 SER 30 HB2 -0.05 -0.12 -0.08 -0.04 3.95 3.65 1vveA28 SER 30 HB3 -0.01 0.04 0.02 -0.04 3.93 3.94 1vveA28 CYS 31 H 0.01 0.19 0.14 -0.55 8.50 8.30 1vveA28 CYS 31 HA -0.06 0.18 1.03 -0.75 4.58 4.97 1vveA28 CYS 31 HB2 0.06 0.08 -0.02 -0.04 2.97 3.06 1vveA28 CYS 31 HB3 0.06 0.05 -0.09 -0.04 2.97 2.95 1vveA28 ASN 32 H -0.06 0.62 0.32 -0.55 8.53 8.86 1vveA28 ASN 32 HA 0.03 -0.06 0.36 -0.75 4.76 4.34 1vveA28 ASN 32 HB2 -0.01 0.31 0.25 -0.04 2.88 3.39 1vveA28 ASN 32 HB3 0.28 0.03 -0.10 -0.04 2.79 2.96 1vveA28 ASN 32 HD21 -0.03 0.02 -0.08 -0.04 7.03 6.90 1vveA28 ASN 32 HD22 -0.02 -0.04 -0.03 -0.04 7.74 7.62 1vveA28 SER 33 H 0.05 0.06 0.16 -0.55 8.46 8.18 1vveA28 SER 33 HA 0.04 0.00 0.41 -0.75 4.49 4.19 1vveA28 SER 33 HB2 0.01 0.01 0.08 -0.04 3.95 4.00 1vveA28 SER 33 HB3 0.02 -0.00 0.18 -0.04 3.93 4.09 1vveA28 GLY 34 H 0.02 0.11 0.23 -0.55 8.43 8.25 1vveA28 GLY 34 HA2 -0.05 -0.06 0.29 -0.51 4.01 3.68 1vveA28 GLY 34 HA3 -0.09 0.17 0.82 -0.51 4.01 4.40 1vveA28 TYR 35 H 0.10 0.31 0.06 -0.55 8.29 8.21 1vveA28 TYR 35 HA -0.02 0.09 0.66 -0.75 4.56 4.54 1vveA28 TYR 35 HB2 -0.02 0.26 -0.06 -0.04 3.06 3.20 1vveA28 TYR 35 HB3 -0.02 -0.02 -0.24 -0.04 2.98 2.66 1vveA28 TYR 35 HD2 -0.02 -0.11 -0.39 -0.04 7.15 6.60 1vveA28 TYR 35 HE2 -0.02 -0.11 0.02 -0.04 6.85 6.70 1vveA28 SER 36 H 0.09 0.70 0.18 -0.55 8.46 8.88 1vveA28 SER 36 HA 0.02 -0.02 0.56 -0.75 4.49 4.30 1vveA28 SER 36 HB2 -0.01 0.15 0.08 -0.04 3.95 4.13 1vveA28 SER 36 HB3 -0.06 -0.05 0.03 -0.04 3.93 3.81 1vveA28 LEU 37 H -0.06 0.08 0.14 -0.55 8.37 7.98 1vveA28 LEU 37 HA -0.02 0.34 0.74 -0.75 4.35 4.65 1vveA28 LEU 37 HB2 0.00 -0.03 -0.03 -0.04 1.64 1.54 1vveA28 LEU 37 HB3 -0.04 -0.10 0.17 -0.04 1.64 1.63 1vveA28 LEU 37 HG -0.03 0.13 -0.37 -0.04 1.64 1.33 1vveA28 LEU 37 HD13 0.06 -0.01 -0.34 -0.04 0.93 0.59 1vveA28 LEU 37 HD23 0.01 -0.03 -0.09 -0.04 0.89 0.74 1vveA28 ILE 38 H -0.07 1.03 0.41 -0.55 8.25 9.07 1vveA28 ILE 38 HA -0.24 0.07 0.76 -0.75 4.18 4.02 1vveA28 ILE 38 HB -0.06 -0.04 0.01 -0.04 1.89 1.76 1vveA28 ILE 38 HG12 -0.05 0.16 0.11 -0.04 1.49 1.67 1vveA28 ILE 38 HG13 -0.05 0.09 -0.02 -0.04 1.21 1.20 1vveA28 ILE 38 HG23 -0.14 -0.02 0.03 -0.04 0.93 0.76 1vveA28 ILE 38 HD13 -0.17 0.05 -0.38 -0.04 0.88 0.34 1vveA28 GLY 39 H -0.07 0.07 0.20 -0.55 8.43 8.08 1vveA28 GLY 39 HA2 -0.03 -0.02 0.31 -0.51 4.01 3.77 1vveA28 GLY 39 HA3 -0.04 0.13 0.70 -0.51 4.01 4.29 1vveA28 ASN 40 H -0.04 -0.09 0.04 -0.55 8.53 7.90 1vveA28 ASN 40 HA -0.01 -0.02 0.32 -0.75 4.76 4.29 1vveA28 ASN 40 HB2 -0.03 0.35 0.12 -0.04 2.88 3.27 1vveA28 ASN 40 HB3 -0.01 -0.07 0.07 -0.04 2.79 2.73 1vveA28 ASN 40 HD21 0.01 0.00 -0.00 -0.04 7.03 7.00 1vveA28 ASN 40 HD22 0.01 -0.01 -0.06 -0.04 7.74 7.63 1vveA28 SER 41 H -0.00 0.10 0.02 -0.55 8.46 8.04 1vveA28 SER 41 HA -0.01 0.25 0.84 -0.75 4.49 4.82 1vveA28 SER 41 HB2 0.02 -0.02 0.26 -0.04 3.95 4.17 1vveA28 SER 41 HB3 0.02 0.06 0.09 -0.04 3.93 4.07 1vveA28 GLY 42 H -0.07 0.34 -0.24 -0.55 8.43 7.91 1vveA28 GLY 42 HA2 -0.05 -0.09 -0.38 -0.51 4.01 2.99 1vveA28 GLY 42 HA3 -0.02 0.04 0.33 -0.51 4.01 3.84 1vveA28 VAL 43 H -0.23 0.71 0.39 -0.55 8.24 8.55 1vveA28 VAL 43 HA -0.18 0.41 0.55 -0.75 4.13 4.14 1vveA28 VAL 43 HB 0.01 -0.14 -0.02 -0.04 2.12 1.93 1vveA28 VAL 43 HG13 -0.04 0.02 -0.09 -0.04 0.97 0.83 1vveA28 VAL 43 HG23 -1.46 -0.01 0.11 -0.04 0.95 -0.44 1vveA28 LEU 44 H 0.15 0.33 0.14 -0.55 8.37 8.44 1vveA28 LEU 44 HA -0.03 0.44 0.89 -0.75 4.35 4.90 1vveA28 LEU 44 HB2 -0.03 0.10 -0.16 -0.04 1.64 1.52 1vveA28 LEU 44 HB3 -0.02 0.04 0.08 -0.04 1.64 1.70 1vveA28 LEU 44 HG -0.10 -0.08 -0.45 -0.04 1.64 0.97 1vveA28 LEU 44 HD13 -0.05 -0.00 -0.13 -0.04 0.93 0.70 1vveA28 LEU 44 HD23 -0.04 -0.03 -0.06 -0.04 0.89 0.72 1vveA28 CYS 45 H -0.50 0.59 -0.08 -0.55 8.50 7.96 1vveA28 CYS 45 HA -0.65 0.16 0.43 -0.75 4.58 3.77 1vveA28 CYS 45 HB2 -3.54 0.04 -0.18 -0.04 2.97 -0.74 1vveA28 CYS 45 HB3 -1.06 -0.09 -0.16 -0.04 2.97 1.62 1vveA28 SER 46 H -0.24 0.63 0.10 -0.55 8.46 8.40 1vveA28 SER 46 HA -0.17 -0.19 1.04 -0.75 4.49 4.42 1vveA28 SER 46 HB2 -0.09 0.00 0.05 -0.04 3.95 3.87 1vveA28 SER 46 HB3 -0.11 0.04 -0.16 -0.04 3.93 3.66 1vveA28 GLY 47 H -0.13 0.11 0.13 -0.55 8.43 7.99 1vveA28 GLY 47 HA2 -0.07 0.03 0.27 -0.51 4.01 3.73 1vveA28 GLY 47 HA3 -0.07 0.20 0.67 -0.51 4.01 4.29 1vveA28 GLY 48 H -0.15 0.15 -0.07 -0.55 8.43 7.82 1vveA28 GLY 48 HA2 -0.10 0.10 0.12 -0.51 4.01 3.62 1vveA28 GLY 48 HA3 -0.04 0.03 0.36 -0.51 4.01 3.85 1vveA28 GLU 49 H -0.22 -0.06 -0.77 -0.55 8.60 7.01 1vveA28 GLU 49 HA -0.00 0.12 0.71 -0.75 4.29 4.37 1vveA28 GLU 49 HB2 -0.06 0.08 -0.10 -0.04 2.09 1.97 1vveA28 GLU 49 HB3 -0.01 0.01 -0.04 -0.04 1.99 1.91 1vveA28 GLU 49 HG2 0.01 -0.03 0.02 -0.04 2.34 2.30 1vveA28 GLU 49 HG3 -0.03 0.17 -0.69 -0.04 2.34 1.75 1vveA28 TRP 50 H 0.17 0.15 0.00 -0.55 7.97 7.74 1vveA28 TRP 50 HA -0.04 -0.04 0.26 -0.75 4.62 4.04 1vveA28 TRP 50 HB2 -0.00 0.01 0.10 -0.04 3.23 3.29 1vveA28 TRP 50 HB3 -0.02 0.05 -0.08 -0.04 3.23 3.13 1vveA28 TRP 50 HD1 0.02 0.01 -0.05 -0.04 7.22 7.16 1vveA28 TRP 50 HE1 0.09 0.43 -0.33 -0.04 10.20 10.35 1vveA28 TRP 50 HE3 -0.14 -0.02 -0.26 -0.04 7.59 7.13 1vveA28 TRP 50 HZ2 0.37 0.17 -0.42 -0.04 7.44 7.52 1vveA28 TRP 50 HZ3 -0.33 -0.08 -0.52 -0.04 7.13 6.17 1vveA28 TRP 50 HH2 -1.18 0.04 -0.42 -0.04 7.19 5.59 1vveA28 SER 51 H 0.14 0.35 0.19 -0.55 8.46 8.60 1vveA28 SER 51 HA 0.07 0.14 0.79 -0.75 4.49 4.73 1vveA28 SER 51 HB2 0.00 -0.07 0.07 -0.04 3.95 3.92 1vveA28 SER 51 HB3 0.01 0.04 -0.02 -0.04 3.93 3.92 1vveA28 ASP 52 H 0.01 0.09 0.14 -0.55 8.40 8.10 1vveA28 ASP 52 HA -0.01 0.01 0.35 -0.75 4.63 4.23 1vveA28 ASP 52 HB2 -0.01 -0.07 -0.42 -0.04 2.71 2.17 1vveA28 ASP 52 HB3 -0.03 0.08 0.24 -0.04 2.70 2.95 1vveA28 PRO 53 HA -0.25 0.11 0.59 -0.51 4.44 4.38 1vveA28 PRO 53 HB2 0.10 0.11 -0.07 -0.04 2.28 2.38 1vveA28 PRO 53 HB3 0.00 -0.01 -0.07 -0.04 2.02 1.90 1vveA28 PRO 53 HG2 0.04 0.01 0.02 -0.04 2.03 2.06 1vveA28 PRO 53 HG3 0.05 0.03 -0.06 -0.04 2.03 2.00 1vveA28 PRO 53 HD2 0.00 0.08 0.15 -0.04 3.68 3.88 1vveA28 PRO 53 HD3 0.02 -0.07 0.03 -0.04 3.65 3.58 1vveA28 PRO 54 HA -0.03 -0.05 0.63 -0.51 4.44 4.48 1vveA28 PRO 54 HB2 -0.01 -0.01 -0.11 -0.04 2.28 2.11 1vveA28 PRO 54 HB3 -0.05 0.26 -0.18 -0.04 2.02 2.02 1vveA28 PRO 54 HG2 0.07 -0.08 -0.01 -0.04 2.03 1.97 1vveA28 PRO 54 HG3 -0.09 -0.14 0.02 -0.04 2.03 1.78 1vveA28 PRO 54 HD2 -0.51 -0.01 0.19 -0.04 3.68 3.31 1vveA28 PRO 54 HD3 -0.27 0.24 0.17 -0.04 3.65 3.75 1vveA28 THR 55 H -0.02 0.48 0.23 -0.55 8.28 8.42 1vveA28 THR 55 HA 0.01 0.08 0.78 -0.75 4.39 4.51 1vveA28 THR 55 HB -0.01 -0.02 -0.02 -0.04 4.32 4.24 1vveA28 THR 55 HG23 -0.00 0.02 -0.12 -0.04 1.22 1.08 1vveA28 CYS 56 H -0.04 0.10 0.05 -0.55 8.50 8.07 1vveA28 CYS 56 HA 0.02 0.41 0.78 -0.75 4.58 5.03 1vveA28 CYS 56 HB2 -0.16 0.27 0.10 -0.04 2.97 3.14 1vveA28 CYS 56 HB3 -0.13 -0.08 0.04 -0.04 2.97 2.75 1vveA28 GLN 57 H 0.06 0.42 -0.04 -0.55 8.47 8.36 1vveA28 GLN 57 HA 0.40 0.16 0.87 -0.75 4.36 5.04 1vveA28 GLN 57 HB2 0.06 0.19 -0.01 -0.04 2.15 2.36 1vveA28 GLN 57 HB3 0.09 -0.03 0.06 -0.04 2.02 2.09 1vveA28 GLN 57 HG2 0.02 -0.20 -0.30 -0.04 2.40 1.88 1vveA28 GLN 57 HG3 0.01 0.10 -0.05 -0.04 2.39 2.41 1vveA28 GLN 57 HE21 0.01 -0.04 -0.06 -0.04 6.97 6.84 1vveA28 GLN 57 HE22 0.01 -0.00 -0.02 -0.04 7.69 7.64 1vveA28 ILE 58 H 0.10 0.13 0.18 -0.55 8.25 8.11 1vveA28 ILE 58 HA -0.08 0.06 0.73 -0.75 4.18 4.14 1vveA28 ILE 58 HB -0.08 -0.02 0.05 -0.04 1.89 1.81 1vveA28 ILE 58 HG12 -0.30 0.05 0.06 -0.04 1.49 1.26 1vveA28 ILE 58 HG13 -0.31 -0.04 0.08 -0.04 1.21 0.90 1vveA28 ILE 58 HG23 -0.20 0.02 0.11 -0.04 0.93 0.83 1vveA28 ILE 58 HD13 0.03 0.01 0.10 -0.04 0.88 0.97 1vveA28 VAL 59 H -0.03 0.13 0.09 -0.55 8.24 7.88 1vveA28 VAL 59 HA -0.03 0.22 0.72 -0.75 4.13 4.30 1vveA28 VAL 59 HB 0.05 0.18 0.03 -0.04 2.12 2.33 1vveA28 VAL 59 HG13 0.00 0.08 -0.22 -0.04 0.97 0.79 1vveA28 VAL 59 HG23 0.07 -0.06 0.07 -0.04 0.95 0.99 1vveA28 LYS 60 H -0.05 0.10 -0.20 -0.55 8.42 7.71 1vveA28 LYS 60 HA -0.04 0.28 0.37 -0.75 4.32 4.18 1vveA28 LYS 60 HB2 -0.04 -0.02 0.03 -0.04 1.87 1.80 1vveA28 LYS 60 HB3 -0.02 0.05 0.08 -0.04 1.79 1.85 1vveA28 LYS 60 HG2 -0.04 0.20 0.10 -0.04 1.46 1.68 1vveA28 LYS 60 HG3 -0.05 -0.16 0.00 -0.04 1.46 1.21 1vveA28 LYS 60 HD2 -0.06 -0.01 0.03 -0.04 1.69 1.60 1vveA28 LYS 60 HD3 -0.04 0.02 0.02 -0.04 1.68 1.64 1vveA28 LYS 60 HE2 -0.04 -0.00 0.04 -0.04 2.99 2.95 1vveA28 LYS 60 HE3 -0.04 0.04 0.05 -0.04 2.99 3.00 1vveA28 CYS 61 H 0.03 0.08 0.06 -0.55 8.50 8.11 1vveA28 CYS 61 HA -0.18 0.23 0.65 -0.75 4.58 4.52 1vveA28 CYS 61 HB2 -0.48 -0.03 -0.08 -0.04 2.97 2.34 1vveA28 CYS 61 HB3 -0.92 -0.07 -0.18 -0.04 2.97 1.77 1vveA28 PRO 62 HA 0.11 0.11 0.47 -0.51 4.44 4.62 1vveA28 PRO 62 HB2 0.21 0.06 0.03 -0.04 2.28 2.55 1vveA28 PRO 62 HB3 0.10 0.04 0.08 -0.04 2.02 2.21 1vveA28 PRO 62 HG2 0.38 -0.02 0.11 -0.04 2.03 2.47 1vveA28 PRO 62 HG3 0.13 0.09 0.09 -0.04 2.03 2.30 1vveA28 PRO 62 HD2 -0.23 0.02 0.04 -0.04 3.68 3.47 1vveA28 PRO 62 HD3 -0.05 0.30 0.04 -0.04 3.65 3.89 1vveA28 HIS 63 H 0.66 0.09 -0.06 -0.55 8.41 8.55 1vveA28 HIS 63 HA 0.62 0.15 0.29 -0.75 4.63 4.94 1vveA28 HIS 63 HB2 0.26 -0.05 -0.67 -0.04 3.26 2.77 1vveA28 HIS 63 HB3 0.26 -0.11 -0.08 -0.04 3.20 3.22 1vveA28 HIS 63 HD2 0.23 -0.09 -0.03 -0.04 6.97 7.04 1vveA28 HIS 63 HE1 0.21 -0.08 0.09 -0.04 7.75 7.93 1vveA28 PRO 64 HA -1.02 0.09 0.49 -0.51 4.44 3.50 1vveA28 PRO 64 HB2 -0.88 0.04 0.17 -0.04 2.28 1.57 1vveA28 PRO 64 HB3 -3.84 0.02 0.07 -0.04 2.02 -1.77 1vveA28 PRO 64 HG2 -0.38 -0.02 0.09 -0.04 2.03 1.69 1vveA28 PRO 64 HG3 -1.76 0.08 0.10 -0.04 2.03 0.41 1vveA28 PRO 64 HD2 -0.01 0.13 0.07 -0.04 3.68 3.83 1vveA28 PRO 64 HD3 -0.09 0.14 0.06 -0.04 3.65 3.73 1vveA28 THR 65 H 0.03 0.49 0.14 -0.55 8.28 8.39 1vveA28 THR 65 HA 0.11 0.09 0.64 -0.75 4.39 4.47 1vveA28 THR 65 HB 0.09 -0.03 0.07 -0.04 4.32 4.41 1vveA28 THR 65 HG23 0.20 -0.00 -0.14 -0.04 1.22 1.24 1vveA28 ILE 66 H 0.03 0.17 0.15 -0.55 8.25 8.04 1vveA28 ILE 66 HA -0.13 0.15 0.38 -0.75 4.18 3.83 1vveA28 ILE 66 HB -0.55 0.24 -0.09 -0.04 1.89 1.46 1vveA28 ILE 66 HG12 -0.08 -0.28 -0.58 -0.04 1.49 0.50 1vveA28 ILE 66 HG13 -0.19 0.02 0.08 -0.04 1.21 1.08 1vveA28 ILE 66 HG23 0.05 0.03 -0.75 -0.04 0.93 0.22 1vveA28 ILE 66 HD13 -0.29 0.04 -0.37 -0.04 0.88 0.21 1vveA28 SER 67 H -0.11 0.30 0.12 -0.55 8.46 8.23 1vveA28 SER 67 HA -0.05 0.05 0.52 -0.75 4.49 4.26 1vveA28 SER 67 HB2 -0.10 -0.01 0.22 -0.04 3.95 4.01 1vveA28 SER 67 HB3 -0.12 0.13 0.07 -0.04 3.93 3.97 1vveA28 ASN 68 H -0.02 0.21 0.28 -0.55 8.53 8.46 1vveA28 ASN 68 HA 0.03 0.01 0.38 -0.75 4.76 4.44 1vveA28 ASN 68 HB2 -0.15 0.13 -0.38 -0.04 2.88 2.44 1vveA28 ASN 68 HB3 -0.06 -0.04 0.27 -0.04 2.79 2.92 1vveA28 ASN 68 HD21 0.09 -0.01 0.07 -0.04 7.03 7.15 1vveA28 ASN 68 HD22 0.09 0.00 0.04 -0.04 7.74 7.83 1vveA28 GLY 69 H 0.07 0.07 -0.81 -0.55 8.43 7.21 1vveA28 GLY 69 HA2 0.12 0.09 0.69 -0.51 4.01 4.39 1vveA28 GLY 69 HA3 0.01 -0.05 0.09 -0.51 4.01 3.54 1vveA28 TYR 70 H 0.46 -0.04 -0.10 -0.55 8.29 8.06 1vveA28 TYR 70 HA 0.19 0.04 0.24 -0.75 4.56 4.28 1vveA28 TYR 70 HB2 -0.05 -0.01 0.17 -0.04 3.06 3.13 1vveA28 TYR 70 HB3 -0.01 -0.08 0.12 -0.04 2.98 2.98 1vveA28 TYR 70 HD2 -0.05 -0.05 -0.06 -0.04 7.15 6.94 1vveA28 TYR 70 HE2 -0.02 0.02 -0.14 -0.04 6.85 6.67 1vveA28 LEU 71 H 0.01 0.11 0.17 -0.55 8.37 8.11 1vveA28 LEU 71 HA -0.43 0.08 1.19 -0.75 4.35 4.43 1vveA28 LEU 71 HB2 -0.53 -0.17 -0.05 -0.04 1.64 0.86 1vveA28 LEU 71 HB3 -1.43 0.06 -0.38 -0.04 1.64 -0.15 1vveA28 LEU 71 HG -0.36 -0.01 -0.07 -0.04 1.64 1.16 1vveA28 LEU 71 HD13 -0.17 -0.06 0.08 -0.04 0.93 0.74 1vveA28 LEU 71 HD23 -0.04 -0.05 -0.12 -0.04 0.89 0.63 1vveA28 SER 72 H -0.28 0.35 0.21 -0.55 8.46 8.19 1vveA28 SER 72 HA -0.05 0.14 0.64 -0.75 4.49 4.46 1vveA28 SER 72 HB2 -0.37 0.04 -0.40 -0.04 3.95 3.17 1vveA28 SER 72 HB3 -0.13 0.01 -0.02 -0.04 3.93 3.75 1vveA28 SER 73 H -0.14 0.02 0.17 -0.55 8.46 7.96 1vveA28 SER 73 HA -0.04 0.24 0.92 -0.75 4.49 4.86 1vveA28 SER 73 HB2 -0.08 0.04 0.03 -0.04 3.95 3.89 1vveA28 SER 73 HB3 -0.12 -0.20 0.26 -0.04 3.93 3.83 1vveA28 GLY 74 H -0.06 -0.06 0.03 -0.55 8.43 7.79 1vveA28 GLY 74 HA2 0.05 0.11 0.50 -0.51 4.01 4.16 1vveA28 GLY 74 HA3 0.02 0.07 0.31 -0.51 4.01 3.90 1vveA28 PHE 75 H 0.18 0.21 0.05 -0.55 8.34 8.24 1vveA28 PHE 75 HA 0.16 0.23 0.89 -0.75 4.62 5.15 1vveA28 PHE 75 HB2 -0.10 0.00 -0.12 -0.04 3.15 2.89 1vveA28 PHE 75 HB3 -0.01 -0.02 -0.01 -0.04 3.06 2.98 1vveA28 PHE 75 HD2 -0.07 -0.01 -0.29 -0.04 7.28 6.88 1vveA28 PHE 75 HE2 -0.19 -0.05 -0.15 -0.04 7.38 6.96 1vveA28 PHE 75 HZ -0.37 0.01 -0.11 -0.04 7.32 6.81 1vveA28 LYS 76 H -0.72 0.29 0.11 -0.55 8.42 7.55 1vveA28 LYS 76 HA -0.12 0.05 0.68 -0.75 4.32 4.18 1vveA28 LYS 76 HB2 -0.10 0.04 -0.29 -0.04 1.87 1.48 1vveA28 LYS 76 HB3 -0.42 0.17 0.01 -0.04 1.79 1.51 1vveA28 LYS 76 HG2 -0.29 -0.20 -0.13 -0.04 1.46 0.79 1vveA28 LYS 76 HG3 -0.11 -0.02 0.07 -0.04 1.46 1.36 1vveA28 LYS 76 HD2 -0.14 0.05 -0.11 -0.04 1.69 1.45 1vveA28 LYS 76 HD3 -0.13 -0.07 -0.09 -0.04 1.68 1.35 1vveA28 LYS 76 HE2 -0.04 0.03 -0.05 -0.04 2.99 2.90 1vveA28 LYS 76 HE3 -0.04 -0.02 -0.06 -0.04 2.99 2.83 1vveA28 ARG 77 H -0.09 0.10 0.12 -0.55 8.46 8.04 1vveA28 ARG 77 HA 0.18 0.04 0.36 -0.75 4.34 4.16 1vveA28 ARG 77 HB2 -0.02 -0.06 0.19 -0.04 1.90 1.97 1vveA28 ARG 77 HB3 -0.01 0.04 0.01 -0.04 1.80 1.80 1vveA28 ARG 77 HG2 0.19 0.05 0.08 -0.04 1.67 1.95 1vveA28 ARG 77 HG3 0.18 -0.02 0.08 -0.04 1.67 1.86 1vveA28 ARG 77 HD2 0.07 -0.01 0.04 -0.04 3.22 3.27 1vveA28 ARG 77 HD3 0.03 -0.00 0.02 -0.04 3.22 3.23 1vveA28 SER 78 H -0.27 -0.07 -0.21 -0.55 8.46 7.36 1vveA28 SER 78 HA -0.15 0.19 0.71 -0.75 4.49 4.48 1vveA28 SER 78 HB2 -0.15 -0.06 0.02 -0.04 3.95 3.72 1vveA28 SER 78 HB3 -0.11 0.04 0.08 -0.04 3.93 3.90 1vveA28 TYR 79 H -0.04 0.15 0.24 -0.55 8.29 8.09 1vveA28 TYR 79 HA -0.04 0.14 0.66 -0.75 4.56 4.56 1vveA28 TYR 79 HB2 -0.16 -0.24 0.03 -0.04 3.06 2.64 1vveA28 TYR 79 HB3 -0.38 0.05 0.15 -0.04 2.98 2.76 1vveA28 TYR 79 HD2 0.20 -0.03 -0.10 -0.04 7.15 7.17 1vveA28 TYR 79 HE2 0.10 -0.08 0.01 -0.04 6.85 6.84 1vveA28 SER 80 H 0.01 0.20 0.14 -0.55 8.46 8.26 1vveA28 SER 80 HA -0.02 0.25 0.46 -0.75 4.49 4.42 1vveA28 SER 80 HB2 0.01 -0.07 -0.24 -0.04 3.95 3.61 1vveA28 SER 80 HB3 0.04 -0.15 0.06 -0.04 3.93 3.84 1vveA28 TYR 81 H 0.13 0.03 0.04 -0.55 8.29 7.94 1vveA28 TYR 81 HA -0.07 0.20 0.10 -0.75 4.56 4.04 1vveA28 TYR 81 HB2 -0.03 -0.04 0.04 -0.04 3.06 3.00 1vveA28 TYR 81 HB3 -0.02 -0.07 0.15 -0.04 2.98 3.00 1vveA28 TYR 81 HD2 -0.01 -0.03 0.05 -0.04 7.15 7.12 1vveA28 TYR 81 HE2 0.00 -0.02 0.04 -0.04 6.85 6.84 1vveA28 ASN 82 H -0.13 0.90 -0.19 -0.55 8.53 8.56 1vveA28 ASN 82 HA -0.22 0.03 0.21 -0.75 4.76 4.02 1vveA28 ASN 82 HB2 -0.13 -0.17 0.15 -0.04 2.88 2.69 1vveA28 ASN 82 HB3 -0.41 0.33 0.19 -0.04 2.79 2.86 1vveA28 ASN 82 HD21 -0.03 -0.10 0.00 -0.04 7.03 6.86 1vveA28 ASN 82 HD22 -0.01 0.02 -0.14 -0.04 7.74 7.57 1vveA28 ASP 83 H -0.02 0.12 0.04 -0.55 8.40 8.00 1vveA28 ASP 83 HA 0.09 0.03 0.32 -0.75 4.63 4.32 1vveA28 ASP 83 HB2 0.13 -0.10 -0.48 -0.04 2.71 2.21 1vveA28 ASP 83 HB3 0.44 0.04 0.30 -0.04 2.70 3.44 1vveA28 ASN 84 H 0.04 0.00 -0.06 -0.55 8.53 7.97 1vveA28 ASN 84 HA 0.14 0.19 0.61 -0.75 4.76 4.95 1vveA28 ASN 84 HB2 0.02 0.08 -0.13 -0.04 2.88 2.80 1vveA28 ASN 84 HB3 0.02 -0.06 -0.02 -0.04 2.79 2.69 1vveA28 ASN 84 HD21 -0.02 0.02 -0.05 -0.04 7.03 6.93 1vveA28 ASN 84 HD22 -0.01 -0.03 0.02 -0.04 7.74 7.68 1vveA28 VAL 85 H 0.00 0.30 0.35 -0.55 8.24 8.35 1vveA28 VAL 85 HA -0.19 0.04 0.65 -0.75 4.13 3.88 1vveA28 VAL 85 HB -0.75 -0.09 -0.01 -0.04 2.12 1.23 1vveA28 VAL 85 HG13 -0.43 -0.02 0.11 -0.04 0.97 0.58 1vveA28 VAL 85 HG23 -1.03 -0.02 0.08 -0.04 0.95 -0.06 1vveA28 ASP 86 H -0.23 -0.03 0.22 -0.55 8.40 7.82 1vveA28 ASP 86 HA -0.17 0.09 0.57 -0.75 4.63 4.37 1vveA28 ASP 86 HB2 -0.11 0.04 0.14 -0.04 2.71 2.74 1vveA28 ASP 86 HB3 -0.15 -0.14 0.08 -0.04 2.70 2.45 1vveA28 PHE 87 H -0.03 0.64 0.22 -0.55 8.34 8.61 1vveA28 PHE 87 HA -0.22 0.03 0.55 -0.75 4.62 4.24 1vveA28 PHE 87 HB2 -0.10 -0.02 0.28 -0.04 3.15 3.27 1vveA28 PHE 87 HB3 -0.12 0.09 -0.05 -0.04 3.06 2.93 1vveA28 PHE 87 HD2 -0.13 0.15 -0.19 -0.04 7.28 7.06 1vveA28 PHE 87 HE2 -0.22 0.02 -0.15 -0.04 7.38 7.00 1vveA28 PHE 87 HZ -0.57 -0.17 -0.11 -0.04 7.32 6.43 1vveA28 LYS 88 H -0.31 0.74 0.46 -0.55 8.42 8.75 1vveA28 LYS 88 HA -0.10 0.02 0.69 -0.75 4.32 4.17 1vveA28 LYS 88 HB2 -0.45 -0.15 -0.08 -0.04 1.87 1.15 1vveA28 LYS 88 HB3 -0.57 0.01 -0.11 -0.04 1.79 1.08 1vveA28 LYS 88 HG2 -0.07 0.10 -0.08 -0.04 1.46 1.36 1vveA28 LYS 88 HG3 -0.11 -0.05 -0.10 -0.04 1.46 1.15 1vveA28 LYS 88 HD2 -0.15 -0.06 -0.11 -0.04 1.69 1.33 1vveA28 LYS 88 HD3 -0.03 0.03 -0.11 -0.04 1.68 1.53 1vveA28 LYS 88 HE2 -0.04 -0.02 -0.06 -0.04 2.99 2.82 1vveA28 LYS 88 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.88 1vveA28 CYS 89 H -0.01 0.09 0.04 -0.55 8.50 8.08 1vveA28 CYS 89 HA 0.04 -0.04 0.40 -0.75 4.58 4.22 1vveA28 CYS 89 HB2 0.02 -0.09 0.08 -0.04 2.97 2.94 1vveA28 CYS 89 HB3 0.04 0.03 -0.07 -0.04 2.97 2.94 1vveA28 LYS 90 H 0.12 0.70 0.47 -0.55 8.42 9.15 1vveA28 LYS 90 HA 0.26 -0.04 0.27 -0.75 4.32 4.06 1vveA28 LYS 90 HB2 0.05 0.20 0.36 -0.04 1.87 2.43 1vveA28 LYS 90 HB3 -0.05 -0.09 0.18 -0.04 1.79 1.80 1vveA28 LYS 90 HG2 0.18 -0.07 -0.12 -0.04 1.46 1.41 1vveA28 LYS 90 HG3 0.07 -0.15 0.20 -0.04 1.46 1.53 1vveA28 LYS 90 HD2 0.28 -0.00 0.02 -0.04 1.69 1.94 1vveA28 LYS 90 HD3 0.13 0.03 -0.01 -0.04 1.68 1.79 1vveA28 LYS 90 HE2 -0.08 -0.04 0.01 -0.04 2.99 2.84 1vveA28 LYS 90 HE3 0.06 -0.03 0.06 -0.04 2.99 3.04 1vveA28 TYR 91 H -0.49 0.20 0.06 -0.55 8.29 7.51 1vveA28 TYR 91 HA -0.07 0.18 0.76 -0.75 4.56 4.68 1vveA28 TYR 91 HB2 -0.14 -0.03 0.01 -0.04 3.06 2.86 1vveA28 TYR 91 HB3 -0.04 0.07 -0.19 -0.04 2.98 2.78 1vveA28 TYR 91 HD2 -0.22 0.01 -0.26 -0.04 7.15 6.65 1vveA28 TYR 91 HE2 0.01 -0.00 -0.03 -0.04 6.85 6.79 1vveA28 GLY 92 H -0.04 0.16 0.11 -0.55 8.43 8.11 1vveA28 GLY 92 HA2 -0.09 -0.00 0.31 -0.51 4.01 3.71 1vveA28 GLY 92 HA3 -0.21 0.01 0.35 -0.51 4.01 3.64 1vveA28 TYR 93 H -0.08 0.05 -0.60 -0.55 8.29 7.11 1vveA28 TYR 93 HA -0.06 0.24 0.94 -0.75 4.56 4.93 1vveA28 TYR 93 HB2 -0.17 -0.18 -0.19 -0.04 3.06 2.48 1vveA28 TYR 93 HB3 -0.12 -0.01 -0.22 -0.04 2.98 2.59 1vveA28 TYR 93 HD2 -0.34 -0.10 0.10 -0.04 7.15 6.76 1vveA28 TYR 93 HE2 -0.62 -0.11 -0.01 -0.04 6.85 6.07 1vveA28 LYS 94 H 0.09 0.62 0.22 -0.55 8.42 8.79 1vveA28 LYS 94 HA 0.03 0.17 0.81 -0.75 4.32 4.57 1vveA28 LYS 94 HB2 0.03 -0.01 -0.05 -0.04 1.87 1.80 1vveA28 LYS 94 HB3 0.01 -0.03 -0.09 -0.04 1.79 1.64 1vveA28 LYS 94 HG2 0.01 0.03 0.08 -0.04 1.46 1.54 1vveA28 LYS 94 HG3 0.01 -0.00 -0.03 -0.04 1.46 1.40 1vveA28 LYS 94 HD2 -0.00 0.01 -0.38 -0.04 1.69 1.28 1vveA28 LYS 94 HD3 0.00 -0.02 0.07 -0.04 1.68 1.69 1vveA28 LYS 94 HE2 0.00 -0.02 -0.05 -0.04 2.99 2.88 1vveA28 LYS 94 HE3 -0.00 -0.02 -0.12 -0.04 2.99 2.80 1vveA28 LEU 95 H 0.00 0.16 0.11 -0.55 8.37 8.09 1vveA28 LEU 95 HA -0.05 0.14 0.41 -0.75 4.35 4.11 1vveA28 LEU 95 HB2 -0.00 -0.06 0.24 -0.04 1.64 1.77 1vveA28 LEU 95 HB3 -0.04 0.24 0.13 -0.04 1.64 1.93 1vveA28 LEU 95 HG -0.01 -0.06 -0.31 -0.04 1.64 1.22 1vveA28 LEU 95 HD13 0.02 -0.04 0.04 -0.04 0.93 0.91 1vveA28 LEU 95 HD23 -0.04 0.03 -0.20 -0.04 0.89 0.64 1vveA28 SER 96 H -0.06 0.97 0.30 -0.55 8.46 9.13 1vveA28 SER 96 HA -0.03 0.07 0.64 -0.75 4.49 4.42 1vveA28 SER 96 HB2 -0.03 -0.03 0.09 -0.04 3.95 3.94 1vveA28 SER 96 HB3 -0.05 0.16 0.32 -0.04 3.93 4.32 1vveA28 GLY 97 H -0.03 0.25 0.12 -0.55 8.43 8.23 1vveA28 GLY 97 HA2 -0.02 -0.02 0.33 -0.51 4.01 3.79 1vveA28 GLY 97 HA3 -0.05 0.26 0.74 -0.51 4.01 4.45 1vveA28 SER 98 H -0.05 0.16 -0.14 -0.55 8.46 7.89 1vveA28 SER 98 HA 0.01 0.02 0.32 -0.75 4.49 4.09 1vveA28 SER 98 HB2 -0.02 0.14 -0.67 -0.04 3.95 3.36 1vveA28 SER 98 HB3 0.06 -0.14 -0.09 -0.04 3.93 3.72 1vveA28 SER 99 H 0.07 0.13 -0.02 -0.55 8.46 8.10 1vveA28 SER 99 HA 0.13 0.20 0.77 -0.75 4.49 4.84 1vveA28 SER 99 HB2 0.03 -0.00 0.10 -0.04 3.95 4.04 1vveA28 SER 99 HB3 0.03 0.10 0.09 -0.04 3.93 4.11 1vveA28 SER 100 H 0.05 0.11 0.11 -0.55 8.46 8.19 1vveA28 SER 100 HA -0.04 0.17 0.68 -0.75 4.49 4.55 1vveA28 SER 100 HB2 -0.01 0.06 0.00 -0.04 3.95 3.96 1vveA28 SER 100 HB3 -0.00 -0.05 0.09 -0.04 3.93 3.92 1vveA28 SER 101 H 0.09 0.47 0.09 -0.55 8.46 8.56 1vveA28 SER 101 HA 0.16 0.13 0.52 -0.75 4.49 4.54 1vveA28 SER 101 HB2 0.32 -0.06 -0.10 -0.04 3.95 4.07 1vveA28 SER 101 HB3 0.32 0.11 -0.35 -0.04 3.93 3.97 1vveA28 THR 102 H 0.28 0.68 0.18 -0.55 8.28 8.86 1vveA28 THR 102 HA 0.46 0.19 0.77 -0.75 4.39 5.05 1vveA28 THR 102 HB 0.06 -0.01 -0.07 -0.04 4.32 4.26 1vveA28 THR 102 HG23 0.01 0.00 -0.61 -0.04 1.22 0.58 1vveA28 CYS 103 H -0.08 0.49 0.29 -0.55 8.50 8.65 1vveA28 CYS 103 HA -1.02 0.11 0.61 -0.75 4.58 3.53 1vveA28 CYS 103 HB2 -1.73 -0.10 0.22 -0.04 2.97 1.32 1vveA28 CYS 103 HB3 -0.39 -0.02 0.41 -0.04 2.97 2.94 1vveA28 SER 104 H -0.17 0.26 0.49 -0.55 8.46 8.49 1vveA28 SER 104 HA 0.05 0.12 0.44 -0.75 4.49 4.34 1vveA28 SER 104 HB2 -0.01 0.01 0.17 -0.04 3.95 4.07 1vveA28 SER 104 HB3 0.03 -0.18 0.06 -0.04 3.93 3.79 1vveA28 PRO 105 HA 0.09 0.12 0.44 -0.51 4.44 4.58 1vveA28 PRO 105 HB2 -0.10 0.03 0.06 -0.04 2.28 2.23 1vveA28 PRO 105 HB3 -0.26 0.05 0.07 -0.04 2.02 1.83 1vveA28 PRO 105 HG2 0.01 0.02 -0.01 -0.04 2.03 2.02 1vveA28 PRO 105 HG3 0.03 0.05 0.08 -0.04 2.03 2.15 1vveA28 PRO 105 HD2 0.11 0.08 0.15 -0.04 3.68 3.98 1vveA28 PRO 105 HD3 0.37 0.20 0.19 -0.04 3.65 4.36 1vveA28 GLY 106 H 0.00 0.03 -0.75 -0.55 8.43 7.17 1vveA28 GLY 106 HA2 -0.00 0.23 0.76 -0.51 4.01 4.49 1vveA28 GLY 106 HA3 -0.00 -0.03 0.18 -0.51 4.01 3.65 1vveA28 ASN 107 H -0.05 0.17 -0.37 -0.55 8.53 7.73 1vveA28 ASN 107 HA -0.10 0.28 0.11 -0.75 4.76 4.30 1vveA28 ASN 107 HB2 -0.02 0.02 -0.69 -0.04 2.88 2.14 1vveA28 ASN 107 HB3 -0.03 -0.06 0.39 -0.04 2.79 3.05 1vveA28 ASN 107 HD21 -0.03 0.51 -0.21 -0.04 7.03 7.27 1vveA28 ASN 107 HD22 -0.04 -0.20 -0.17 -0.04 7.74 7.29 1vveA28 THR 108 H -0.22 0.25 -0.00 -0.55 8.28 7.76 1vveA28 THR 108 HA -0.16 0.05 0.40 -0.75 4.39 3.92 1vveA28 THR 108 HB 0.00 -0.05 -0.17 -0.04 4.32 4.06 1vveA28 THR 108 HG23 0.00 0.01 0.12 -0.04 1.22 1.31 1vveA28 TRP 109 H 0.13 0.17 0.04 -0.55 7.97 7.76 1vveA28 TRP 109 HA -0.02 0.17 0.58 -0.75 4.62 4.59 1vveA28 TRP 109 HB2 0.02 -0.05 0.16 -0.04 3.23 3.33 1vveA28 TRP 109 HB3 0.06 0.11 0.01 -0.04 3.23 3.37 1vveA28 TRP 109 HD1 0.02 0.05 -0.28 -0.04 7.22 6.98 1vveA28 TRP 109 HE1 -0.19 -0.04 -0.24 -0.04 10.20 9.69 1vveA28 TRP 109 HE3 -0.05 0.04 -0.38 -0.04 7.59 7.16 1vveA28 TRP 109 HZ2 -3.82 0.06 -0.02 -0.04 7.44 3.62 1vveA28 TRP 109 HZ3 -0.16 0.11 0.20 -0.04 7.13 7.24 1vveA28 TRP 109 HH2 -0.50 0.10 0.19 -0.04 7.19 6.94 1vveA28 LYS 110 H 0.13 0.42 0.16 -0.55 8.42 8.58 1vveA28 LYS 110 HA 0.12 -0.04 0.53 -0.75 4.32 4.17 1vveA28 LYS 110 HB2 0.06 0.06 0.13 -0.04 1.87 2.08 1vveA28 LYS 110 HB3 0.06 -0.01 0.00 -0.04 1.79 1.81 1vveA28 LYS 110 HG2 0.05 -0.11 -0.65 -0.04 1.46 0.71 1vveA28 LYS 110 HG3 0.02 -0.05 -0.13 -0.04 1.46 1.26 1vveA28 LYS 110 HD2 0.05 -0.01 -0.10 -0.04 1.69 1.58 1vveA28 LYS 110 HD3 0.03 0.02 -0.16 -0.04 1.68 1.53 1vveA28 LYS 110 HE2 0.03 0.01 -0.06 -0.04 2.99 2.93 1vveA28 LYS 110 HE3 0.04 0.00 -0.04 -0.04 2.99 2.95 1vveA28 PRO 111 HA 0.07 -0.00 0.34 -0.51 4.44 4.33 1vveA28 PRO 111 HB2 0.04 0.18 -0.02 -0.04 2.28 2.43 1vveA28 PRO 111 HB3 0.04 -0.02 0.11 -0.04 2.02 2.11 1vveA28 PRO 111 HG2 0.07 0.04 -0.11 -0.04 2.03 1.98 1vveA28 PRO 111 HG3 0.05 0.00 0.06 -0.04 2.03 2.10 1vveA28 PRO 111 HD2 0.12 0.05 0.22 -0.04 3.68 4.03 1vveA28 PRO 111 HD3 0.08 0.09 0.20 -0.04 3.65 3.97 1vveA28 GLU 112 H 0.04 0.00 0.11 -0.55 8.60 8.21 1vveA28 GLU 112 HA 0.07 0.03 0.43 -0.75 4.29 4.07 1vveA28 GLU 112 HB2 0.02 -0.09 0.16 -0.04 2.09 2.15 1vveA28 GLU 112 HB3 -0.00 0.06 0.01 -0.04 1.99 2.01 1vveA28 GLU 112 HG2 -0.00 0.11 -0.01 -0.04 2.34 2.40 1vveA28 GLU 112 HG3 0.04 -0.04 0.10 -0.04 2.34 2.39 1vveA28 LEU 113 H 0.04 -0.02 0.20 -0.55 8.37 8.04 1vveA28 LEU 113 HA -0.34 0.02 0.29 -0.75 4.35 3.58 1vveA28 LEU 113 HB2 -0.12 -0.16 0.14 -0.04 1.64 1.46 1vveA28 LEU 113 HB3 -0.42 0.22 0.12 -0.04 1.64 1.51 1vveA28 LEU 113 HG -0.12 0.13 0.13 -0.04 1.64 1.73 1vveA28 LEU 113 HD13 -0.07 0.01 0.00 -0.04 0.93 0.83 1vveA28 LEU 113 HD23 0.17 -0.01 0.15 -0.04 0.89 1.16 1vveA28 PRO 114 HA -0.15 0.07 0.18 -0.51 4.44 4.03 1vveA28 PRO 114 HB2 -0.17 -0.08 -0.17 -0.04 2.28 1.83 1vveA28 PRO 114 HB3 -0.12 -0.04 -0.17 -0.04 2.02 1.65 1vveA28 PRO 114 HG2 -0.73 0.05 -0.15 -0.04 2.03 1.16 1vveA28 PRO 114 HG3 -0.18 0.03 -0.24 -0.04 2.03 1.61 1vveA28 PRO 114 HD2 -1.96 0.11 0.04 -0.04 3.68 1.83 1vveA28 PRO 114 HD3 -0.48 0.14 -0.07 -0.04 3.65 3.20 1vveA28 LYS 115 H -0.11 0.11 -0.12 -0.55 8.42 7.75 1vveA28 LYS 115 HA -0.13 0.05 0.91 -0.75 4.32 4.39 1vveA28 LYS 115 HB2 -0.09 0.07 -0.02 -0.04 1.87 1.79 1vveA28 LYS 115 HB3 -0.08 0.15 0.30 -0.04 1.79 2.12 1vveA28 LYS 115 HG2 -0.09 -0.09 -0.13 -0.04 1.46 1.11 1vveA28 LYS 115 HG3 -0.11 0.05 -0.19 -0.04 1.46 1.17 1vveA28 LYS 115 HD2 -0.07 0.00 -0.01 -0.04 1.69 1.57 1vveA28 LYS 115 HD3 -0.06 0.01 0.01 -0.04 1.68 1.60 1vveA28 LYS 115 HE2 -0.09 0.03 -0.08 -0.04 2.99 2.80 1vveA28 LYS 115 HE3 -0.07 -0.01 -0.02 -0.04 2.99 2.84 1vveA28 CYS 116 H -0.11 0.19 0.00 -0.55 8.50 8.03 1vveA28 CYS 116 HA -0.04 0.17 0.30 -0.75 4.58 4.26 1vveA28 CYS 116 HB2 -0.05 -0.12 -0.22 -0.04 2.97 2.55 1vveA28 CYS 116 HB3 -0.15 0.04 0.11 -0.04 2.97 2.93 1vveA28 VAL 117 H -0.05 0.95 0.64 -0.55 8.24 9.24 1vveA28 VAL 117 HA -0.19 0.15 0.77 -0.75 4.13 4.11 1vveA28 VAL 117 HB -0.04 -0.08 0.12 -0.04 2.12 2.08 1vveA28 VAL 117 HG13 -0.08 0.01 0.00 -0.04 0.97 0.87 1vveA28 VAL 117 HG23 -0.03 0.04 0.10 -0.04 0.95 1.01 1vveA28 ARG 118 H -0.05 0.17 0.10 -0.55 8.46 8.14 1vveA28 ARG 118 HA 0.24 0.35 0.88 -0.75 4.34 5.06 1vveA28 ARG 118 HB2 0.05 -0.03 0.12 -0.04 1.90 2.00 1vveA28 ARG 118 HB3 0.20 0.08 0.11 -0.04 1.80 2.15 1vveA28 ARG 118 HG2 0.13 0.04 -0.03 -0.04 1.67 1.77 1vveA28 ARG 118 HG3 -0.29 0.04 -0.46 -0.04 1.67 0.92 1vveA28 ARG 118 HD2 -0.23 0.06 0.02 -0.04 3.22 3.02 1vveA28 ARG 118 HD3 -0.07 -0.06 0.10 -0.04 3.22 3.15