============================================================================= 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 -9.982 23.208 27.529 -99.200 -91.000 TYR 17 0.840 1.765 25.867 33.683 -99.200 -91.000 PHE 20 1.000 0.304 19.881 21.053 -99.200 -91.000 TYR 21 0.840 -2.792 17.411 29.861 -99.200 -91.000 TYR 29 0.840 -12.751 20.183 31.374 -99.200 -91.000 TYR 35 0.840 -22.804 27.965 38.645 -99.200 -91.000 TRP 50 1.040 -8.923 15.510 26.098 -99.200 -91.000 TRP6 50 1.020 -7.655 15.929 28.086 -99.200 -91.000 HIS 63 0.900 -29.453 25.059 58.014 -99.200 -91.000 TYR 70 0.840 -26.714 18.970 68.260 -99.200 -91.000 PHE 75 1.000 -25.637 25.581 61.159 -99.200 -91.000 TYR 79 0.840 -24.287 24.243 55.791 -99.200 -91.000 TYR 81 0.840 -16.178 19.109 46.584 -99.200 -91.000 PHE 87 1.000 -24.639 15.716 60.756 -99.200 -91.000 TYR 91 0.840 -26.583 13.380 77.131 -99.200 -91.000 TYR 93 0.840 -31.950 8.496 71.708 -99.200 -91.000 TRP 109 1.040 -26.038 19.411 54.861 -99.200 -91.000 TRP6 109 1.020 -23.766 19.995 55.349 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vveA35 VAL 1 HA -0.01 -0.06 0.21 -0.75 4.13 3.51 1vveA35 VAL 1 HB -0.03 -0.04 0.06 -0.04 2.12 2.07 1vveA35 VAL 1 HG13 -0.04 0.01 -0.23 -0.04 0.97 0.67 1vveA35 VAL 1 HG23 -0.02 0.01 -0.01 -0.04 0.95 0.89 1vveA35 LYS 2 H 0.01 0.13 0.14 -0.55 8.42 8.15 1vveA35 LYS 2 HA 0.00 0.16 0.94 -0.75 4.32 4.66 1vveA35 LYS 2 HB2 0.07 -0.05 0.01 -0.04 1.87 1.86 1vveA35 LYS 2 HB3 0.10 -0.00 0.07 -0.04 1.79 1.92 1vveA35 LYS 2 HG2 -0.03 0.10 -0.12 -0.04 1.46 1.37 1vveA35 LYS 2 HG3 -0.01 -0.00 -0.46 -0.04 1.46 0.95 1vveA35 LYS 2 HD2 0.00 -0.04 -0.05 -0.04 1.69 1.56 1vveA35 LYS 2 HD3 -0.13 -0.00 -0.04 -0.04 1.68 1.46 1vveA35 LYS 2 HE2 -0.07 -0.02 -0.05 -0.04 2.99 2.82 1vveA35 LYS 2 HE3 -0.03 0.06 -0.10 -0.04 2.99 2.89 1vveA35 CYS 3 H 0.13 0.77 0.21 -0.55 8.50 9.07 1vveA35 CYS 3 HA 0.04 0.11 0.68 -0.75 4.58 4.65 1vveA35 CYS 3 HB2 -0.09 -0.15 -0.99 -0.04 2.97 1.71 1vveA35 CYS 3 HB3 -0.22 -0.07 -0.22 -0.04 2.97 2.42 1vveA35 GLN 4 H 0.26 0.10 -0.05 -0.55 8.47 8.23 1vveA35 GLN 4 HA 0.23 0.06 0.43 -0.75 4.36 4.33 1vveA35 GLN 4 HB2 0.15 0.02 0.05 -0.04 2.15 2.33 1vveA35 GLN 4 HB3 -0.02 0.01 0.17 -0.04 2.02 2.13 1vveA35 GLN 4 HG2 0.08 0.05 0.10 -0.04 2.40 2.58 1vveA35 GLN 4 HG3 0.30 -0.07 0.02 -0.04 2.39 2.60 1vveA35 GLN 4 HE21 0.12 -0.00 -0.00 -0.04 6.97 7.05 1vveA35 GLN 4 HE22 0.23 -0.01 -0.01 -0.04 7.69 7.86 1vveA35 SER 5 H -0.02 0.31 0.15 -0.55 8.46 8.35 1vveA35 SER 5 HA -0.04 -0.12 0.26 -0.75 4.49 3.84 1vveA35 SER 5 HB2 0.13 -0.06 0.04 -0.04 3.95 4.01 1vveA35 SER 5 HB3 -0.03 0.00 0.19 -0.04 3.93 4.06 1vveA35 PRO 6 HA -1.71 0.09 0.37 -0.51 4.44 2.68 1vveA35 PRO 6 HB2 -0.79 0.16 0.02 -0.04 2.28 1.63 1vveA35 PRO 6 HB3 -2.79 -0.07 0.07 -0.04 2.02 -0.81 1vveA35 PRO 6 HG2 -0.73 0.04 -0.02 -0.04 2.03 1.29 1vveA35 PRO 6 HG3 -0.78 -0.05 0.04 -0.04 2.03 1.19 1vveA35 PRO 6 HD2 -0.12 -0.01 0.15 -0.04 3.68 3.65 1vveA35 PRO 6 HD3 -0.80 0.10 0.09 -0.04 3.65 3.00 1vveA35 PRO 7 HA -0.25 0.11 0.34 -0.51 4.44 4.13 1vveA35 PRO 7 HB2 -0.13 0.05 -0.09 -0.04 2.28 2.07 1vveA35 PRO 7 HB3 -0.11 0.05 0.05 -0.04 2.02 1.97 1vveA35 PRO 7 HG2 -0.10 0.01 -0.09 -0.04 2.03 1.81 1vveA35 PRO 7 HG3 -0.05 0.07 -0.00 -0.04 2.03 2.01 1vveA35 PRO 7 HD2 -0.58 0.03 0.15 -0.04 3.68 3.24 1vveA35 PRO 7 HD3 -0.36 0.15 0.13 -0.04 3.65 3.53 1vveA35 SER 8 H -0.14 0.13 0.05 -0.55 8.46 7.96 1vveA35 SER 8 HA -0.12 0.06 0.66 -0.75 4.49 4.34 1vveA35 SER 8 HB2 -0.08 0.12 0.17 -0.04 3.95 4.13 1vveA35 SER 8 HB3 -0.00 -0.03 0.07 -0.04 3.93 3.92 1vveA35 ILE 9 H -0.59 0.15 -0.10 -0.55 8.25 7.16 1vveA35 ILE 9 HA -0.12 0.00 0.22 -0.75 4.18 3.53 1vveA35 ILE 9 HB -0.10 0.01 0.04 -0.04 1.89 1.79 1vveA35 ILE 9 HG12 -1.56 0.00 -0.11 -0.04 1.49 -0.21 1vveA35 ILE 9 HG13 -0.47 -0.02 -0.36 -0.04 1.21 0.32 1vveA35 ILE 9 HG23 0.11 0.02 -0.03 -0.04 0.93 0.98 1vveA35 ILE 9 HD13 -0.10 0.02 -0.24 -0.04 0.88 0.51 1vveA35 SER 10 H -0.07 0.11 0.14 -0.55 8.46 8.10 1vveA35 SER 10 HA -0.06 0.21 0.89 -0.75 4.49 4.77 1vveA35 SER 10 HB2 -0.05 0.02 0.00 -0.04 3.95 3.88 1vveA35 SER 10 HB3 -0.04 0.04 0.08 -0.04 3.93 3.96 1vveA35 ASN 11 H -0.04 0.18 0.17 -0.55 8.53 8.29 1vveA35 ASN 11 HA 0.01 -0.02 0.36 -0.75 4.76 4.36 1vveA35 ASN 11 HB2 -0.08 -0.11 -0.63 -0.04 2.88 2.02 1vveA35 ASN 11 HB3 -0.09 0.12 0.32 -0.04 2.79 3.10 1vveA35 ASN 11 HD21 -0.24 -0.02 0.03 -0.04 7.03 6.76 1vveA35 ASN 11 HD22 -0.22 -0.05 0.05 -0.04 7.74 7.48 1vveA35 GLY 12 H -0.07 0.18 -0.63 -0.55 8.43 7.37 1vveA35 GLY 12 HA2 -0.02 -0.08 0.45 -0.51 4.01 3.84 1vveA35 GLY 12 HA3 -0.05 0.16 0.29 -0.51 4.01 3.90 1vveA35 ARG 13 H -0.08 0.59 0.14 -0.55 8.46 8.56 1vveA35 ARG 13 HA -0.17 0.20 0.78 -0.75 4.34 4.39 1vveA35 ARG 13 HB2 -0.09 -0.04 -0.17 -0.04 1.90 1.56 1vveA35 ARG 13 HB3 -0.13 0.07 0.04 -0.04 1.80 1.74 1vveA35 ARG 13 HG2 -0.15 -0.00 0.10 -0.04 1.67 1.58 1vveA35 ARG 13 HG3 -0.10 0.03 -0.10 -0.04 1.67 1.46 1vveA35 ARG 13 HD2 -0.14 0.03 -0.01 -0.04 3.22 3.07 1vveA35 ARG 13 HD3 -0.19 0.01 0.01 -0.04 3.22 3.01 1vveA35 HIS 14 H -0.30 0.23 0.13 -0.55 8.41 7.93 1vveA35 HIS 14 HA 0.04 0.14 0.59 -0.75 4.63 4.65 1vveA35 HIS 14 HB2 0.20 -0.10 0.06 -0.04 3.26 3.38 1vveA35 HIS 14 HB3 -0.78 0.06 -0.37 -0.04 3.20 2.07 1vveA35 HIS 14 HD2 -0.30 -0.14 -0.22 -0.04 6.97 6.27 1vveA35 HIS 14 HE1 -0.18 -0.14 -0.16 -0.04 7.75 7.23 1vveA35 ASN 15 H 0.19 0.08 0.06 -0.55 8.53 8.32 1vveA35 ASN 15 HA -0.02 -0.06 0.27 -0.75 4.76 4.20 1vveA35 ASN 15 HB2 -0.97 -0.02 -0.56 -0.04 2.88 1.29 1vveA35 ASN 15 HB3 -0.31 0.09 0.30 -0.04 2.79 2.83 1vveA35 ASN 15 HD21 -0.20 0.02 0.01 -0.04 7.03 6.82 1vveA35 ASN 15 HD22 -0.09 0.03 0.04 -0.04 7.74 7.68 1vveA35 GLY 16 H -0.09 0.20 0.12 -0.55 8.43 8.12 1vveA35 GLY 16 HA2 -0.01 0.04 0.41 -0.51 4.01 3.93 1vveA35 GLY 16 HA3 0.03 0.20 0.80 -0.51 4.01 4.52 1vveA35 TYR 17 H 0.15 0.22 -0.22 -0.55 8.29 7.89 1vveA35 TYR 17 HA 0.03 0.23 0.86 -0.75 4.56 4.92 1vveA35 TYR 17 HB2 0.03 -0.00 -0.06 -0.04 3.06 2.99 1vveA35 TYR 17 HB3 0.07 -0.01 -0.01 -0.04 2.98 2.99 1vveA35 TYR 17 HD2 0.05 0.02 0.01 -0.04 7.15 7.19 1vveA35 TYR 17 HE2 0.03 -0.01 0.02 -0.04 6.85 6.86 1vveA35 GLU 18 H 0.09 -0.09 -0.16 -0.55 8.60 7.89 1vveA35 GLU 18 HA 0.20 0.23 0.75 -0.75 4.29 4.71 1vveA35 GLU 18 HB2 -0.04 -0.04 0.01 -0.04 2.09 1.98 1vveA35 GLU 18 HB3 0.05 -0.07 0.09 -0.04 1.99 2.03 1vveA35 GLU 18 HG2 0.49 0.09 -0.04 -0.04 2.34 2.84 1vveA35 GLU 18 HG3 0.24 -0.14 -0.22 -0.04 2.34 2.18 1vveA35 ASP 19 H 0.23 0.02 0.11 -0.55 8.40 8.22 1vveA35 ASP 19 HA -0.04 0.01 0.41 -0.75 4.63 4.25 1vveA35 ASP 19 HB2 0.00 0.03 -0.82 -0.04 2.71 1.88 1vveA35 ASP 19 HB3 -0.10 0.01 -0.12 -0.04 2.70 2.44 1vveA35 PHE 20 H 0.36 0.02 0.05 -0.55 8.34 8.22 1vveA35 PHE 20 HA 0.18 0.16 0.83 -0.75 4.62 5.03 1vveA35 PHE 20 HB2 0.09 -0.06 -0.04 -0.04 3.15 3.10 1vveA35 PHE 20 HB3 0.09 0.04 0.20 -0.04 3.06 3.34 1vveA35 PHE 20 HD2 0.07 0.01 -0.04 -0.04 7.28 7.28 1vveA35 PHE 20 HE2 0.04 -0.01 -0.01 -0.04 7.38 7.36 1vveA35 PHE 20 HZ 0.04 -0.01 -0.00 -0.04 7.32 7.31 1vveA35 TYR 21 H 0.59 0.24 0.00 -0.55 8.29 8.57 1vveA35 TYR 21 HA 0.12 0.03 0.47 -0.75 4.56 4.43 1vveA35 TYR 21 HB2 0.43 0.34 0.04 -0.04 3.06 3.83 1vveA35 TYR 21 HB3 -0.12 -0.14 -0.00 -0.04 2.98 2.68 1vveA35 TYR 21 HD2 0.18 -0.15 -0.25 -0.04 7.15 6.89 1vveA35 TYR 21 HE2 0.20 0.05 -0.03 -0.04 6.85 7.03 1vveA35 THR 22 H -0.06 0.03 0.09 -0.55 8.28 7.79 1vveA35 THR 22 HA -0.00 -0.05 0.83 -0.75 4.39 4.41 1vveA35 THR 22 HB -0.05 0.15 0.04 -0.04 4.32 4.43 1vveA35 THR 22 HG23 -0.01 0.03 -0.30 -0.04 1.22 0.90 1vveA35 ASP 23 H -0.11 0.17 0.11 -0.55 8.40 8.02 1vveA35 ASP 23 HA -0.17 0.01 0.51 -0.75 4.63 4.23 1vveA35 ASP 23 HB2 -0.09 0.12 0.02 -0.04 2.71 2.71 1vveA35 ASP 23 HB3 -0.07 0.05 -0.15 -0.04 2.70 2.49 1vveA35 GLY 24 H -0.13 0.48 0.47 -0.55 8.43 8.71 1vveA35 GLY 24 HA2 -0.06 0.03 0.31 -0.51 4.01 3.78 1vveA35 GLY 24 HA3 -0.06 0.10 0.62 -0.51 4.01 4.16 1vveA35 SER 25 H -0.12 0.22 -0.03 -0.55 8.46 7.99 1vveA35 SER 25 HA -0.03 0.25 0.83 -0.75 4.49 4.79 1vveA35 SER 25 HB2 0.06 -0.09 -0.00 -0.04 3.95 3.87 1vveA35 SER 25 HB3 -0.56 0.04 0.09 -0.04 3.93 3.45 1vveA35 VAL 26 H 0.35 0.19 0.17 -0.55 8.24 8.40 1vveA35 VAL 26 HA 0.36 0.16 0.70 -0.75 4.13 4.60 1vveA35 VAL 26 HB 0.15 -0.11 0.01 -0.04 2.12 2.12 1vveA35 VAL 26 HG13 0.08 -0.03 -0.21 -0.04 0.97 0.77 1vveA35 VAL 26 HG23 0.08 0.07 -0.26 -0.04 0.95 0.81 1vveA35 VAL 27 H 0.17 0.24 0.07 -0.55 8.24 8.16 1vveA35 VAL 27 HA 0.04 0.17 0.93 -0.75 4.13 4.51 1vveA35 VAL 27 HB -0.47 -0.04 0.16 -0.04 2.12 1.74 1vveA35 VAL 27 HG13 -0.03 0.02 -0.16 -0.04 0.97 0.76 1vveA35 VAL 27 HG23 -0.56 -0.00 -0.19 -0.04 0.95 0.16 1vveA35 THR 28 H 0.06 0.19 0.12 -0.55 8.28 8.09 1vveA35 THR 28 HA -0.01 0.06 0.49 -0.75 4.39 4.17 1vveA35 THR 28 HB 0.04 0.02 0.09 -0.04 4.32 4.43 1vveA35 THR 28 HG23 0.02 0.05 -0.08 -0.04 1.22 1.17 1vveA35 TYR 29 H 0.01 0.11 0.22 -0.55 8.29 8.08 1vveA35 TYR 29 HA -0.02 -0.02 0.55 -0.75 4.56 4.32 1vveA35 TYR 29 HB2 -0.04 -0.10 0.09 -0.04 3.06 2.97 1vveA35 TYR 29 HB3 -0.03 0.11 -0.09 -0.04 2.98 2.92 1vveA35 TYR 29 HD2 -0.05 0.01 -0.05 -0.04 7.15 7.01 1vveA35 TYR 29 HE2 -0.31 -0.04 -0.04 -0.04 6.85 6.42 1vveA35 SER 30 H 0.02 0.59 -0.04 -0.55 8.46 8.49 1vveA35 SER 30 HA 0.02 0.15 0.63 -0.75 4.49 4.54 1vveA35 SER 30 HB2 -0.04 -0.13 -0.10 -0.04 3.95 3.64 1vveA35 SER 30 HB3 -0.01 0.04 -0.01 -0.04 3.93 3.90 1vveA35 CYS 31 H 0.01 0.19 0.12 -0.55 8.50 8.27 1vveA35 CYS 31 HA 0.03 0.19 0.98 -0.75 4.58 5.02 1vveA35 CYS 31 HB2 0.03 -0.02 -0.03 -0.04 2.97 2.92 1vveA35 CYS 31 HB3 0.09 0.07 -0.12 -0.04 2.97 2.98 1vveA35 ASN 32 H 0.10 0.50 0.22 -0.55 8.53 8.80 1vveA35 ASN 32 HA 0.00 -0.04 0.33 -0.75 4.76 4.30 1vveA35 ASN 32 HB2 0.20 0.18 0.16 -0.04 2.88 3.37 1vveA35 ASN 32 HB3 -0.00 0.05 -0.13 -0.04 2.79 2.66 1vveA35 ASN 32 HD21 0.03 0.03 -0.02 -0.04 7.03 7.02 1vveA35 ASN 32 HD22 0.01 -0.03 -0.02 -0.04 7.74 7.66 1vveA35 SER 33 H -0.04 0.07 0.15 -0.55 8.46 8.09 1vveA35 SER 33 HA -0.05 0.03 0.42 -0.75 4.49 4.14 1vveA35 SER 33 HB2 -0.05 0.01 0.09 -0.04 3.95 3.95 1vveA35 SER 33 HB3 -0.04 -0.00 0.18 -0.04 3.93 4.03 1vveA35 GLY 34 H -0.08 0.15 0.28 -0.55 8.43 8.24 1vveA35 GLY 34 HA2 -0.14 -0.05 0.30 -0.51 4.01 3.60 1vveA35 GLY 34 HA3 -0.34 0.18 0.83 -0.51 4.01 4.17 1vveA35 TYR 35 H -0.04 0.36 0.17 -0.55 8.29 8.23 1vveA35 TYR 35 HA -0.01 0.12 0.97 -0.75 4.56 4.88 1vveA35 TYR 35 HB2 -0.02 0.01 -0.07 -0.04 3.06 2.94 1vveA35 TYR 35 HB3 -0.02 -0.03 -0.39 -0.04 2.98 2.49 1vveA35 TYR 35 HD2 -0.02 0.02 -0.26 -0.04 7.15 6.85 1vveA35 TYR 35 HE2 -0.01 -0.06 -0.06 -0.04 6.85 6.68 1vveA35 SER 36 H 0.13 0.68 0.27 -0.55 8.46 9.00 1vveA35 SER 36 HA -0.00 0.11 0.77 -0.75 4.49 4.61 1vveA35 SER 36 HB2 0.07 -0.10 -0.03 -0.04 3.95 3.84 1vveA35 SER 36 HB3 0.02 -0.01 -0.18 -0.04 3.93 3.72 1vveA35 LEU 37 H -0.12 0.11 0.12 -0.55 8.37 7.94 1vveA35 LEU 37 HA -0.03 0.45 0.76 -0.75 4.35 4.78 1vveA35 LEU 37 HB2 -0.03 0.02 0.02 -0.04 1.64 1.61 1vveA35 LEU 37 HB3 -0.11 -0.06 0.19 -0.04 1.64 1.62 1vveA35 LEU 37 HG -0.02 0.04 -0.26 -0.04 1.64 1.36 1vveA35 LEU 37 HD13 0.06 0.04 -0.18 -0.04 0.93 0.80 1vveA35 LEU 37 HD23 -0.04 -0.04 -0.11 -0.04 0.89 0.66 1vveA35 ILE 38 H -0.03 0.67 0.39 -0.55 8.25 8.72 1vveA35 ILE 38 HA -0.05 0.19 0.83 -0.75 4.18 4.40 1vveA35 ILE 38 HB 0.01 -0.02 0.02 -0.04 1.89 1.86 1vveA35 ILE 38 HG12 -0.02 0.10 0.06 -0.04 1.49 1.58 1vveA35 ILE 38 HG13 0.00 -0.02 -0.05 -0.04 1.21 1.09 1vveA35 ILE 38 HG23 0.09 0.01 0.02 -0.04 0.93 1.01 1vveA35 ILE 38 HD13 0.00 -0.03 -0.55 -0.04 0.88 0.26 1vveA35 GLY 39 H 0.03 0.27 0.23 -0.55 8.43 8.41 1vveA35 GLY 39 HA2 0.02 0.07 0.24 -0.51 4.01 3.83 1vveA35 GLY 39 HA3 -0.00 0.14 0.80 -0.51 4.01 4.43 1vveA35 ASN 40 H -0.00 0.27 -0.03 -0.55 8.53 8.23 1vveA35 ASN 40 HA 0.02 0.14 0.67 -0.75 4.76 4.83 1vveA35 ASN 40 HB2 0.01 0.02 0.14 -0.04 2.88 3.00 1vveA35 ASN 40 HB3 0.01 0.13 0.21 -0.04 2.79 3.10 1vveA35 ASN 40 HD21 0.02 0.04 0.00 -0.04 7.03 7.06 1vveA35 ASN 40 HD22 0.02 -0.03 -0.01 -0.04 7.74 7.67 1vveA35 SER 41 H -0.01 0.32 -0.61 -0.55 8.46 7.62 1vveA35 SER 41 HA -0.03 -0.00 0.18 -0.75 4.49 3.88 1vveA35 SER 41 HB2 0.00 -0.03 0.15 -0.04 3.95 4.03 1vveA35 SER 41 HB3 -0.00 0.01 0.03 -0.04 3.93 3.92 1vveA35 GLY 42 H -0.04 -0.07 -0.54 -0.55 8.43 7.23 1vveA35 GLY 42 HA2 -0.08 0.02 0.15 -0.51 4.01 3.60 1vveA35 GLY 42 HA3 0.01 0.15 0.56 -0.51 4.01 4.22 1vveA35 VAL 43 H -0.28 0.71 0.41 -0.55 8.24 8.53 1vveA35 VAL 43 HA -0.11 0.35 0.54 -0.75 4.13 4.16 1vveA35 VAL 43 HB 0.04 -0.17 0.07 -0.04 2.12 2.03 1vveA35 VAL 43 HG13 0.03 0.08 0.01 -0.04 0.97 1.05 1vveA35 VAL 43 HG23 -1.35 0.05 0.19 -0.04 0.95 -0.20 1vveA35 LEU 44 H 0.23 0.31 0.18 -0.55 8.37 8.54 1vveA35 LEU 44 HA 0.13 0.41 0.97 -0.75 4.35 5.10 1vveA35 LEU 44 HB2 0.05 0.15 -0.15 -0.04 1.64 1.64 1vveA35 LEU 44 HB3 0.05 -0.01 0.08 -0.04 1.64 1.72 1vveA35 LEU 44 HG -0.03 -0.07 -0.38 -0.04 1.64 1.13 1vveA35 LEU 44 HD13 0.01 0.01 -0.14 -0.04 0.93 0.77 1vveA35 LEU 44 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.79 1vveA35 CYS 45 H -0.27 0.35 0.00 -0.55 8.50 8.04 1vveA35 CYS 45 HA -0.58 0.18 0.31 -0.75 4.58 3.73 1vveA35 CYS 45 HB2 -3.47 0.01 -0.07 -0.04 2.97 -0.59 1vveA35 CYS 45 HB3 -0.93 -0.14 -0.10 -0.04 2.97 1.75 1vveA35 SER 46 H -0.20 0.72 0.14 -0.55 8.46 8.57 1vveA35 SER 46 HA -0.13 -0.24 1.00 -0.75 4.49 4.37 1vveA35 SER 46 HB2 -0.07 0.14 0.03 -0.04 3.95 4.01 1vveA35 SER 46 HB3 -0.06 0.06 0.08 -0.04 3.93 3.97 1vveA35 GLY 47 H -0.11 0.04 0.15 -0.55 8.43 7.96 1vveA35 GLY 47 HA2 -0.07 0.06 0.30 -0.51 4.01 3.79 1vveA35 GLY 47 HA3 -0.06 0.09 0.42 -0.51 4.01 3.95 1vveA35 GLY 48 H -0.13 0.29 -0.11 -0.55 8.43 7.93 1vveA35 GLY 48 HA2 -0.13 0.15 0.28 -0.51 4.01 3.80 1vveA35 GLY 48 HA3 -0.05 -0.00 0.38 -0.51 4.01 3.83 1vveA35 GLU 49 H -0.27 -0.10 -0.55 -0.55 8.60 7.13 1vveA35 GLU 49 HA -0.01 0.08 0.54 -0.75 4.29 4.14 1vveA35 GLU 49 HB2 -0.06 0.29 -0.43 -0.04 2.09 1.85 1vveA35 GLU 49 HB3 -0.04 -0.09 0.08 -0.04 1.99 1.90 1vveA35 GLU 49 HG2 0.00 -0.10 0.02 -0.04 2.34 2.23 1vveA35 GLU 49 HG3 0.01 -0.04 0.17 -0.04 2.34 2.44 1vveA35 TRP 50 H 0.14 0.15 0.02 -0.55 7.97 7.73 1vveA35 TRP 50 HA -0.01 -0.05 0.28 -0.75 4.62 4.09 1vveA35 TRP 50 HB2 -0.01 0.02 0.12 -0.04 3.23 3.32 1vveA35 TRP 50 HB3 -0.03 0.02 -0.04 -0.04 3.23 3.14 1vveA35 TRP 50 HD1 -0.01 0.03 -0.06 -0.04 7.22 7.14 1vveA35 TRP 50 HE1 -0.01 0.42 -0.35 -0.04 10.20 10.22 1vveA35 TRP 50 HE3 -0.07 -0.01 -0.15 -0.04 7.59 7.31 1vveA35 TRP 50 HZ2 -0.12 0.16 -0.26 -0.04 7.44 7.18 1vveA35 TRP 50 HZ3 -0.05 -0.06 -0.29 -0.04 7.13 6.68 1vveA35 TRP 50 HH2 -0.63 -0.03 -0.26 -0.04 7.19 6.23 1vveA35 SER 51 H 0.21 0.20 0.14 -0.55 8.46 8.46 1vveA35 SER 51 HA 0.10 0.15 0.77 -0.75 4.49 4.76 1vveA35 SER 51 HB2 0.04 0.08 0.07 -0.04 3.95 4.10 1vveA35 SER 51 HB3 0.04 -0.11 0.14 -0.04 3.93 3.96 1vveA35 ASP 52 H 0.04 0.11 0.14 -0.55 8.40 8.15 1vveA35 ASP 52 HA 0.02 0.04 0.36 -0.75 4.63 4.30 1vveA35 ASP 52 HB2 0.02 -0.02 0.13 -0.04 2.71 2.80 1vveA35 ASP 52 HB3 0.02 -0.01 0.06 -0.04 2.70 2.73 1vveA35 PRO 53 HA -0.14 0.09 0.62 -0.51 4.44 4.50 1vveA35 PRO 53 HB2 0.17 0.13 -0.02 -0.04 2.28 2.51 1vveA35 PRO 53 HB3 0.06 -0.04 -0.02 -0.04 2.02 1.98 1vveA35 PRO 53 HG2 0.06 0.05 0.03 -0.04 2.03 2.13 1vveA35 PRO 53 HG3 0.07 0.02 -0.06 -0.04 2.03 2.02 1vveA35 PRO 53 HD2 0.03 0.09 0.15 -0.04 3.68 3.92 1vveA35 PRO 53 HD3 0.05 -0.02 -0.05 -0.04 3.65 3.59 1vveA35 PRO 54 HA 0.01 0.08 0.65 -0.51 4.44 4.67 1vveA35 PRO 54 HB2 0.02 0.05 -0.08 -0.04 2.28 2.23 1vveA35 PRO 54 HB3 -0.02 -0.22 -0.16 -0.04 2.02 1.59 1vveA35 PRO 54 HG2 0.08 0.05 -0.04 -0.04 2.03 2.08 1vveA35 PRO 54 HG3 -0.09 -0.12 -0.03 -0.04 2.03 1.76 1vveA35 PRO 54 HD2 -0.39 0.05 0.19 -0.04 3.68 3.49 1vveA35 PRO 54 HD3 -0.20 0.24 0.04 -0.04 3.65 3.69 1vveA35 THR 55 H 0.01 0.71 0.44 -0.55 8.28 8.89 1vveA35 THR 55 HA 0.01 0.19 0.87 -0.75 4.39 4.71 1vveA35 THR 55 HB -0.04 -0.02 -0.02 -0.04 4.32 4.20 1vveA35 THR 55 HG23 -0.00 0.05 -0.18 -0.04 1.22 1.05 1vveA35 CYS 56 H -0.05 0.22 0.02 -0.55 8.50 8.14 1vveA35 CYS 56 HA -0.00 0.30 0.79 -0.75 4.58 4.91 1vveA35 CYS 56 HB2 -0.04 0.05 -0.03 -0.04 2.97 2.92 1vveA35 CYS 56 HB3 0.05 -0.02 0.13 -0.04 2.97 3.09 1vveA35 GLN 57 H -0.06 0.39 -0.03 -0.55 8.47 8.22 1vveA35 GLN 57 HA -0.67 0.23 0.90 -0.75 4.36 4.07 1vveA35 GLN 57 HB2 -0.09 0.01 0.23 -0.04 2.15 2.26 1vveA35 GLN 57 HB3 -0.18 0.05 0.10 -0.04 2.02 1.94 1vveA35 GLN 57 HG2 -0.09 -0.15 -0.27 -0.04 2.40 1.85 1vveA35 GLN 57 HG3 -0.04 0.06 -0.06 -0.04 2.39 2.31 1vveA35 GLN 57 HE21 -0.06 0.02 0.08 -0.04 6.97 6.97 1vveA35 GLN 57 HE22 -0.03 0.02 -0.00 -0.04 7.69 7.64 1vveA35 ILE 58 H -0.06 0.19 0.24 -0.55 8.25 8.07 1vveA35 ILE 58 HA 0.24 0.18 1.00 -0.75 4.18 4.84 1vveA35 ILE 58 HB 0.09 0.00 0.02 -0.04 1.89 1.96 1vveA35 ILE 58 HG12 0.17 -0.04 -0.02 -0.04 1.49 1.56 1vveA35 ILE 58 HG13 0.03 0.01 0.17 -0.04 1.21 1.38 1vveA35 ILE 58 HG23 0.20 0.04 0.10 -0.04 0.93 1.23 1vveA35 ILE 58 HD13 0.19 0.02 0.03 -0.04 0.88 1.08 1vveA35 VAL 59 H 0.07 0.20 0.04 -0.55 8.24 8.00 1vveA35 VAL 59 HA 0.01 0.09 0.70 -0.75 4.13 4.18 1vveA35 VAL 59 HB 0.08 0.22 -0.29 -0.04 2.12 2.09 1vveA35 VAL 59 HG13 0.09 -0.05 -0.31 -0.04 0.97 0.67 1vveA35 VAL 59 HG23 0.10 -0.05 -0.01 -0.04 0.95 0.94 1vveA35 LYS 60 H 0.00 0.07 -0.18 -0.55 8.42 7.76 1vveA35 LYS 60 HA -0.03 0.24 0.25 -0.75 4.32 4.03 1vveA35 LYS 60 HB2 0.01 -0.00 0.01 -0.04 1.87 1.84 1vveA35 LYS 60 HB3 0.01 0.00 0.11 -0.04 1.79 1.86 1vveA35 LYS 60 HG2 -0.00 0.29 0.05 -0.04 1.46 1.75 1vveA35 LYS 60 HG3 0.02 -0.17 -0.00 -0.04 1.46 1.27 1vveA35 LYS 60 HD2 -0.00 0.02 0.03 -0.04 1.69 1.70 1vveA35 LYS 60 HD3 -0.02 0.01 0.05 -0.04 1.68 1.67 1vveA35 LYS 60 HE2 -0.01 0.01 0.03 -0.04 2.99 2.97 1vveA35 LYS 60 HE3 0.02 -0.02 0.03 -0.04 2.99 2.97 1vveA35 CYS 61 H 0.06 0.05 0.08 -0.55 8.50 8.14 1vveA35 CYS 61 HA -0.16 0.19 0.68 -0.75 4.58 4.54 1vveA35 CYS 61 HB2 -0.39 -0.05 -0.13 -0.04 2.97 2.36 1vveA35 CYS 61 HB3 -0.89 -0.09 -0.19 -0.04 2.97 1.76 1vveA35 PRO 62 HA 0.16 0.11 0.47 -0.51 4.44 4.67 1vveA35 PRO 62 HB2 0.23 0.06 -0.01 -0.04 2.28 2.52 1vveA35 PRO 62 HB3 0.13 0.04 0.06 -0.04 2.02 2.21 1vveA35 PRO 62 HG2 0.40 0.02 0.08 -0.04 2.03 2.49 1vveA35 PRO 62 HG3 0.15 0.09 0.05 -0.04 2.03 2.28 1vveA35 PRO 62 HD2 -0.14 0.06 -0.01 -0.04 3.68 3.55 1vveA35 PRO 62 HD3 -0.01 0.25 -0.07 -0.04 3.65 3.77 1vveA35 HIS 63 H 0.69 0.10 -0.10 -0.55 8.41 8.55 1vveA35 HIS 63 HA 0.66 0.12 0.25 -0.75 4.63 4.90 1vveA35 HIS 63 HB2 0.26 0.00 -0.66 -0.04 3.26 2.83 1vveA35 HIS 63 HB3 0.24 -0.13 -0.07 -0.04 3.20 3.19 1vveA35 HIS 63 HD2 0.25 -0.09 -0.03 -0.04 6.97 7.06 1vveA35 HIS 63 HE1 0.13 -0.05 0.01 -0.04 7.75 7.79 1vveA35 PRO 64 HA -0.98 0.11 0.47 -0.51 4.44 3.53 1vveA35 PRO 64 HB2 -1.02 0.08 0.17 -0.04 2.28 1.47 1vveA35 PRO 64 HB3 -3.61 0.02 0.06 -0.04 2.02 -1.55 1vveA35 PRO 64 HG2 -0.65 0.01 0.04 -0.04 2.03 1.38 1vveA35 PRO 64 HG3 -1.93 0.03 0.06 -0.04 2.03 0.15 1vveA35 PRO 64 HD2 -0.20 0.12 0.06 -0.04 3.68 3.62 1vveA35 PRO 64 HD3 -0.22 0.13 0.04 -0.04 3.65 3.56 1vveA35 THR 65 H 0.06 0.61 -0.15 -0.55 8.28 8.26 1vveA35 THR 65 HA 0.05 0.03 0.40 -0.75 4.39 4.12 1vveA35 THR 65 HB 0.10 -0.06 0.11 -0.04 4.32 4.43 1vveA35 THR 65 HG23 0.22 0.05 -0.09 -0.04 1.22 1.36 1vveA35 ILE 66 H 0.09 0.16 0.14 -0.55 8.25 8.08 1vveA35 ILE 66 HA 0.05 0.11 0.29 -0.75 4.18 3.88 1vveA35 ILE 66 HB 0.06 0.27 0.06 -0.04 1.89 2.24 1vveA35 ILE 66 HG12 0.06 -0.29 -0.68 -0.04 1.49 0.54 1vveA35 ILE 66 HG13 -0.00 0.01 0.03 -0.04 1.21 1.21 1vveA35 ILE 66 HG23 0.33 0.14 -0.78 -0.04 0.93 0.58 1vveA35 ILE 66 HD13 0.08 0.01 -0.38 -0.04 0.88 0.55 1vveA35 SER 67 H 0.00 0.30 0.08 -0.55 8.46 8.30 1vveA35 SER 67 HA -0.01 0.05 0.49 -0.75 4.49 4.27 1vveA35 SER 67 HB2 -0.02 0.03 0.18 -0.04 3.95 4.10 1vveA35 SER 67 HB3 -0.05 0.09 0.09 -0.04 3.93 4.01 1vveA35 ASN 68 H 0.00 0.23 0.27 -0.55 8.53 8.48 1vveA35 ASN 68 HA 0.04 0.02 0.36 -0.75 4.76 4.42 1vveA35 ASN 68 HB2 -0.14 0.05 -0.42 -0.04 2.88 2.32 1vveA35 ASN 68 HB3 -0.13 -0.02 0.26 -0.04 2.79 2.85 1vveA35 ASN 68 HD21 -0.02 0.02 0.06 -0.04 7.03 7.05 1vveA35 ASN 68 HD22 -0.02 -0.05 0.17 -0.04 7.74 7.80 1vveA35 GLY 69 H 0.11 0.11 -0.65 -0.55 8.43 7.44 1vveA35 GLY 69 HA2 0.04 0.03 0.48 -0.51 4.01 4.06 1vveA35 GLY 69 HA3 0.04 -0.03 0.10 -0.51 4.01 3.61 1vveA35 TYR 70 H 0.39 -0.00 -0.11 -0.55 8.29 8.02 1vveA35 TYR 70 HA -0.05 0.11 0.16 -0.75 4.56 4.02 1vveA35 TYR 70 HB2 -0.18 0.00 0.17 -0.04 3.06 3.01 1vveA35 TYR 70 HB3 -0.08 -0.04 0.11 -0.04 2.98 2.93 1vveA35 TYR 70 HD2 -0.12 0.02 -0.09 -0.04 7.15 6.92 1vveA35 TYR 70 HE2 -0.07 0.03 -0.21 -0.04 6.85 6.57 1vveA35 LEU 71 H 0.03 0.20 0.13 -0.55 8.37 8.19 1vveA35 LEU 71 HA -0.54 -0.02 0.94 -0.75 4.35 3.98 1vveA35 LEU 71 HB2 -0.58 -0.13 -0.03 -0.04 1.64 0.86 1vveA35 LEU 71 HB3 -1.59 0.12 -0.28 -0.04 1.64 -0.15 1vveA35 LEU 71 HG -0.42 -0.20 0.03 -0.04 1.64 1.01 1vveA35 LEU 71 HD13 -0.13 -0.04 -0.04 -0.04 0.93 0.67 1vveA35 LEU 71 HD23 -1.24 0.00 -0.04 -0.04 0.89 -0.42 1vveA35 SER 72 H -0.27 0.24 -0.00 -0.55 8.46 7.88 1vveA35 SER 72 HA 0.00 0.22 0.80 -0.75 4.49 4.76 1vveA35 SER 72 HB2 0.00 -0.03 -0.14 -0.04 3.95 3.75 1vveA35 SER 72 HB3 -0.07 0.02 0.01 -0.04 3.93 3.85 1vveA35 SER 73 H -0.13 0.11 -0.15 -0.55 8.46 7.75 1vveA35 SER 73 HA -0.03 0.18 0.73 -0.75 4.49 4.62 1vveA35 SER 73 HB2 -0.04 0.07 0.13 -0.04 3.95 4.06 1vveA35 SER 73 HB3 -0.10 0.02 0.32 -0.04 3.93 4.13 1vveA35 GLY 74 H -0.01 -0.06 0.09 -0.55 8.43 7.91 1vveA35 GLY 74 HA2 0.07 0.25 0.95 -0.51 4.01 4.77 1vveA35 GLY 74 HA3 0.08 -0.03 0.32 -0.51 4.01 3.87 1vveA35 PHE 75 H 0.12 0.00 0.07 -0.55 8.34 7.98 1vveA35 PHE 75 HA 0.19 0.02 0.34 -0.75 4.62 4.41 1vveA35 PHE 75 HB2 -0.14 -0.03 -0.12 -0.04 3.15 2.82 1vveA35 PHE 75 HB3 -0.02 0.29 -0.38 -0.04 3.06 2.91 1vveA35 PHE 75 HD2 -0.10 0.05 -0.17 -0.04 7.28 7.02 1vveA35 PHE 75 HE2 -0.38 -0.03 -0.09 -0.04 7.38 6.83 1vveA35 PHE 75 HZ 0.08 0.01 -0.11 -0.04 7.32 7.26 1vveA35 LYS 76 H -1.45 0.18 0.06 -0.55 8.42 6.66 1vveA35 LYS 76 HA -0.27 0.03 0.45 -0.75 4.32 3.77 1vveA35 LYS 76 HB2 -0.08 0.21 -0.39 -0.04 1.87 1.57 1vveA35 LYS 76 HB3 -0.59 0.34 0.01 -0.04 1.79 1.51 1vveA35 LYS 76 HG2 -0.26 -0.18 0.00 -0.04 1.46 0.99 1vveA35 LYS 76 HG3 -0.12 -0.04 0.15 -0.04 1.46 1.41 1vveA35 LYS 76 HD2 -0.03 0.01 -0.04 -0.04 1.69 1.60 1vveA35 LYS 76 HD3 -0.08 -0.04 -0.04 -0.04 1.68 1.47 1vveA35 LYS 76 HE2 -0.01 0.05 0.05 -0.04 2.99 3.03 1vveA35 LYS 76 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 1vveA35 ARG 77 H -0.17 0.14 0.14 -0.55 8.46 8.01 1vveA35 ARG 77 HA 0.08 0.03 0.37 -0.75 4.34 4.07 1vveA35 ARG 77 HB2 -0.05 -0.04 0.18 -0.04 1.90 1.95 1vveA35 ARG 77 HB3 -0.05 0.03 -0.01 -0.04 1.80 1.73 1vveA35 ARG 77 HG2 0.13 0.03 0.11 -0.04 1.67 1.90 1vveA35 ARG 77 HG3 0.10 -0.01 0.08 -0.04 1.67 1.80 1vveA35 ARG 77 HD2 0.01 -0.01 0.02 -0.04 3.22 3.20 1vveA35 ARG 77 HD3 0.03 0.01 0.03 -0.04 3.22 3.25 1vveA35 SER 78 H -0.41 -0.03 -0.47 -0.55 8.46 7.00 1vveA35 SER 78 HA -0.25 0.25 0.89 -0.75 4.49 4.62 1vveA35 SER 78 HB2 -0.12 0.04 0.05 -0.04 3.95 3.87 1vveA35 SER 78 HB3 -0.11 0.03 -0.04 -0.04 3.93 3.77 1vveA35 TYR 79 H -0.07 0.09 0.20 -0.55 8.29 7.96 1vveA35 TYR 79 HA -0.04 0.16 0.72 -0.75 4.56 4.65 1vveA35 TYR 79 HB2 -0.29 -0.14 0.00 -0.04 3.06 2.59 1vveA35 TYR 79 HB3 -0.38 0.04 0.14 -0.04 2.98 2.74 1vveA35 TYR 79 HD2 0.16 -0.03 -0.16 -0.04 7.15 7.08 1vveA35 TYR 79 HE2 0.11 -0.10 -0.16 -0.04 6.85 6.65 1vveA35 SER 80 H 0.00 0.20 0.08 -0.55 8.46 8.20 1vveA35 SER 80 HA 0.01 0.15 0.43 -0.75 4.49 4.32 1vveA35 SER 80 HB2 0.05 -0.08 -0.15 -0.04 3.95 3.73 1vveA35 SER 80 HB3 0.08 -0.18 0.12 -0.04 3.93 3.90 1vveA35 TYR 81 H 0.16 0.01 0.07 -0.55 8.29 7.98 1vveA35 TYR 81 HA -0.06 0.13 0.21 -0.75 4.56 4.08 1vveA35 TYR 81 HB2 -0.01 -0.08 0.03 -0.04 3.06 2.96 1vveA35 TYR 81 HB3 -0.00 -0.09 0.09 -0.04 2.98 2.93 1vveA35 TYR 81 HD2 -0.00 -0.06 -0.09 -0.04 7.15 6.95 1vveA35 TYR 81 HE2 0.01 -0.04 0.03 -0.04 6.85 6.81 1vveA35 ASN 82 H -0.00 -0.19 -0.91 -0.55 8.53 6.88 1vveA35 ASN 82 HA -0.23 0.24 0.66 -0.75 4.76 4.67 1vveA35 ASN 82 HB2 0.03 -0.09 0.12 -0.04 2.88 2.90 1vveA35 ASN 82 HB3 0.03 0.11 -0.14 -0.04 2.79 2.74 1vveA35 ASN 82 HD21 0.15 0.06 -0.04 -0.04 7.03 7.15 1vveA35 ASN 82 HD22 0.11 0.01 -0.04 -0.04 7.74 7.78 1vveA35 ASP 83 H 0.06 0.11 0.07 -0.55 8.40 8.09 1vveA35 ASP 83 HA 0.14 0.04 0.33 -0.75 4.63 4.38 1vveA35 ASP 83 HB2 0.11 -0.02 -0.51 -0.04 2.71 2.25 1vveA35 ASP 83 HB3 0.42 0.01 0.24 -0.04 2.70 3.33 1vveA35 ASN 84 H 0.10 0.01 -0.05 -0.55 8.53 8.04 1vveA35 ASN 84 HA 0.21 0.23 0.63 -0.75 4.76 5.08 1vveA35 ASN 84 HB2 0.08 0.09 -0.11 -0.04 2.88 2.90 1vveA35 ASN 84 HB3 0.06 -0.04 -0.00 -0.04 2.79 2.77 1vveA35 ASN 84 HD21 0.04 0.05 -0.06 -0.04 7.03 7.02 1vveA35 ASN 84 HD22 0.04 -0.03 0.01 -0.04 7.74 7.72 1vveA35 VAL 85 H 0.18 0.44 0.32 -0.55 8.24 8.63 1vveA35 VAL 85 HA -0.05 -0.09 0.81 -0.75 4.13 4.05 1vveA35 VAL 85 HB -0.54 -0.01 0.01 -0.04 2.12 1.54 1vveA35 VAL 85 HG13 -0.11 -0.00 0.03 -0.04 0.97 0.84 1vveA35 VAL 85 HG23 -0.89 0.04 0.06 -0.04 0.95 0.13 1vveA35 ASP 86 H -0.07 -0.01 0.23 -0.55 8.40 8.00 1vveA35 ASP 86 HA 0.10 0.18 0.79 -0.75 4.63 4.95 1vveA35 ASP 86 HB2 -0.02 -0.05 0.19 -0.04 2.71 2.79 1vveA35 ASP 86 HB3 -0.07 -0.07 0.05 -0.04 2.70 2.57 1vveA35 PHE 87 H 0.27 1.21 0.52 -0.55 8.34 9.79 1vveA35 PHE 87 HA -0.24 0.04 1.10 -0.75 4.62 4.77 1vveA35 PHE 87 HB2 -0.13 -0.19 0.26 -0.04 3.15 3.05 1vveA35 PHE 87 HB3 -0.17 0.26 0.13 -0.04 3.06 3.23 1vveA35 PHE 87 HD2 -0.15 0.05 -0.11 -0.04 7.28 7.04 1vveA35 PHE 87 HE2 -0.27 0.08 -0.10 -0.04 7.38 7.04 1vveA35 PHE 87 HZ -0.65 -0.16 -0.00 -0.04 7.32 6.47 1vveA35 LYS 88 H -0.52 0.60 -0.30 -0.55 8.42 7.64 1vveA35 LYS 88 HA -0.21 0.12 0.80 -0.75 4.32 4.28 1vveA35 LYS 88 HB2 -0.72 -0.21 -0.17 -0.04 1.87 0.73 1vveA35 LYS 88 HB3 -0.76 0.04 -0.10 -0.04 1.79 0.93 1vveA35 LYS 88 HG2 -0.18 0.06 -0.04 -0.04 1.46 1.26 1vveA35 LYS 88 HG3 -0.20 -0.07 -0.12 -0.04 1.46 1.03 1vveA35 LYS 88 HD2 -0.08 -0.04 -0.07 -0.04 1.69 1.46 1vveA35 LYS 88 HD3 -0.16 0.14 -0.13 -0.04 1.68 1.48 1vveA35 LYS 88 HE2 -0.14 0.03 -0.03 -0.04 2.99 2.81 1vveA35 LYS 88 HE3 -0.09 -0.04 -0.03 -0.04 2.99 2.78 1vveA35 CYS 89 H -0.09 0.11 -0.05 -0.55 8.50 7.93 1vveA35 CYS 89 HA -0.00 -0.05 0.36 -0.75 4.58 4.13 1vveA35 CYS 89 HB2 -0.02 -0.05 0.09 -0.04 2.97 2.94 1vveA35 CYS 89 HB3 0.02 -0.01 -0.13 -0.04 2.97 2.81 1vveA35 LYS 90 H 0.08 0.66 0.36 -0.55 8.42 8.96 1vveA35 LYS 90 HA 0.24 -0.03 0.27 -0.75 4.32 4.04 1vveA35 LYS 90 HB2 0.09 0.27 0.30 -0.04 1.87 2.49 1vveA35 LYS 90 HB3 0.21 -0.04 0.14 -0.04 1.79 2.07 1vveA35 LYS 90 HG2 0.18 -0.02 -0.00 -0.04 1.46 1.57 1vveA35 LYS 90 HG3 0.08 -0.23 0.09 -0.04 1.46 1.36 1vveA35 LYS 90 HD2 0.03 -0.06 0.04 -0.04 1.69 1.66 1vveA35 LYS 90 HD3 0.06 0.03 0.06 -0.04 1.68 1.78 1vveA35 LYS 90 HE2 0.09 -0.01 -0.01 -0.04 2.99 3.02 1vveA35 LYS 90 HE3 0.18 0.06 -0.06 -0.04 2.99 3.13 1vveA35 TYR 91 H 0.43 0.19 -0.09 -0.55 8.29 8.26 1vveA35 TYR 91 HA 0.08 0.10 0.54 -0.75 4.56 4.52 1vveA35 TYR 91 HB2 0.11 -0.05 -0.40 -0.04 3.06 2.67 1vveA35 TYR 91 HB3 0.08 -0.02 -0.03 -0.04 2.98 2.98 1vveA35 TYR 91 HD2 0.03 -0.02 -0.05 -0.04 7.15 7.06 1vveA35 TYR 91 HE2 0.02 -0.03 0.01 -0.04 6.85 6.80 1vveA35 GLY 92 H 0.07 0.15 0.07 -0.55 8.43 8.17 1vveA35 GLY 92 HA2 -0.08 -0.01 0.33 -0.51 4.01 3.74 1vveA35 GLY 92 HA3 -0.21 0.07 0.49 -0.51 4.01 3.85 1vveA35 TYR 93 H 0.03 0.13 -0.01 -0.55 8.29 7.88 1vveA35 TYR 93 HA 0.01 0.21 0.66 -0.75 4.56 4.69 1vveA35 TYR 93 HB2 0.02 -0.19 -0.36 -0.04 3.06 2.49 1vveA35 TYR 93 HB3 0.01 -0.03 -0.33 -0.04 2.98 2.59 1vveA35 TYR 93 HD2 0.05 -0.20 -0.56 -0.04 7.15 6.39 1vveA35 TYR 93 HE2 0.04 -0.11 -0.01 -0.04 6.85 6.73 1vveA35 LYS 94 H 0.14 0.83 0.21 -0.55 8.42 9.05 1vveA35 LYS 94 HA 0.03 0.13 0.86 -0.75 4.32 4.58 1vveA35 LYS 94 HB2 0.02 0.01 -0.05 -0.04 1.87 1.81 1vveA35 LYS 94 HB3 0.04 0.03 0.02 -0.04 1.79 1.84 1vveA35 LYS 94 HG2 0.01 -0.01 -0.24 -0.04 1.46 1.17 1vveA35 LYS 94 HG3 0.00 -0.02 -0.21 -0.04 1.46 1.19 1vveA35 LYS 94 HD2 -0.00 -0.00 -0.02 -0.04 1.69 1.62 1vveA35 LYS 94 HD3 0.00 0.01 -0.05 -0.04 1.68 1.60 1vveA35 LYS 94 HE2 -0.00 0.00 -0.05 -0.04 2.99 2.90 1vveA35 LYS 94 HE3 -0.01 0.00 -0.10 -0.04 2.99 2.84 1vveA35 LEU 95 H -0.00 0.17 0.07 -0.55 8.37 8.06 1vveA35 LEU 95 HA -0.02 0.10 -0.03 -0.75 4.35 3.64 1vveA35 LEU 95 HB2 -0.03 -0.02 0.17 -0.04 1.64 1.72 1vveA35 LEU 95 HB3 -0.08 -0.05 -0.10 -0.04 1.64 1.37 1vveA35 LEU 95 HG -0.00 -0.03 -0.20 -0.04 1.64 1.36 1vveA35 LEU 95 HD13 -0.02 0.02 0.00 -0.04 0.93 0.89 1vveA35 LEU 95 HD23 -0.00 0.04 -0.20 -0.04 0.89 0.69 1vveA35 SER 96 H -0.02 1.17 0.45 -0.55 8.46 9.51 1vveA35 SER 96 HA -0.02 0.03 0.46 -0.75 4.49 4.20 1vveA35 SER 96 HB2 -0.00 -0.01 0.12 -0.04 3.95 4.01 1vveA35 SER 96 HB3 -0.01 0.14 0.35 -0.04 3.93 4.36 1vveA35 GLY 97 H -0.05 0.22 0.12 -0.55 8.43 8.17 1vveA35 GLY 97 HA2 -0.06 -0.02 0.33 -0.51 4.01 3.75 1vveA35 GLY 97 HA3 -0.09 0.29 0.63 -0.51 4.01 4.33 1vveA35 SER 98 H -0.16 0.03 -0.23 -0.55 8.46 7.56 1vveA35 SER 98 HA -0.08 -0.02 0.43 -0.75 4.49 4.06 1vveA35 SER 98 HB2 -0.15 0.18 -0.64 -0.04 3.95 3.30 1vveA35 SER 98 HB3 -0.13 -0.02 -0.17 -0.04 3.93 3.57 1vveA35 SER 99 H -0.06 0.17 0.13 -0.55 8.46 8.16 1vveA35 SER 99 HA -0.04 0.10 0.49 -0.75 4.49 4.29 1vveA35 SER 99 HB2 -0.00 0.11 0.24 -0.04 3.95 4.26 1vveA35 SER 99 HB3 -0.03 -0.04 0.20 -0.04 3.93 4.02 1vveA35 SER 100 H -0.04 0.01 -0.76 -0.55 8.46 7.13 1vveA35 SER 100 HA 0.16 0.16 0.82 -0.75 4.49 4.87 1vveA35 SER 100 HB2 0.04 0.03 -0.04 -0.04 3.95 3.94 1vveA35 SER 100 HB3 0.03 -0.05 -0.22 -0.04 3.93 3.65 1vveA35 SER 101 H 0.31 0.42 0.07 -0.55 8.46 8.72 1vveA35 SER 101 HA 0.07 0.20 0.71 -0.75 4.49 4.71 1vveA35 SER 101 HB2 0.23 -0.07 -0.06 -0.04 3.95 4.01 1vveA35 SER 101 HB3 0.18 0.05 -0.34 -0.04 3.93 3.78 1vveA35 THR 102 H 0.25 0.77 0.10 -0.55 8.28 8.86 1vveA35 THR 102 HA 0.49 0.10 0.73 -0.75 4.39 4.96 1vveA35 THR 102 HB -0.01 0.05 -0.09 -0.04 4.32 4.23 1vveA35 THR 102 HG23 0.03 -0.01 -0.57 -0.04 1.22 0.63 1vveA35 CYS 103 H -0.08 0.39 0.20 -0.55 8.50 8.47 1vveA35 CYS 103 HA -1.26 -0.06 0.50 -0.75 4.58 3.01 1vveA35 CYS 103 HB2 -1.48 -0.14 0.18 -0.04 2.97 1.48 1vveA35 CYS 103 HB3 -0.37 -0.01 0.23 -0.04 2.97 2.78 1vveA35 SER 104 H -0.28 0.30 0.53 -0.55 8.46 8.46 1vveA35 SER 104 HA -0.22 0.16 0.60 -0.75 4.49 4.27 1vveA35 SER 104 HB2 -0.08 -0.04 0.15 -0.04 3.95 3.94 1vveA35 SER 104 HB3 -0.09 -0.14 0.19 -0.04 3.93 3.86 1vveA35 PRO 105 HA 0.05 0.05 0.47 -0.51 4.44 4.50 1vveA35 PRO 105 HB2 0.07 0.01 -0.01 -0.04 2.28 2.31 1vveA35 PRO 105 HB3 0.20 -0.00 0.01 -0.04 2.02 2.19 1vveA35 PRO 105 HG2 0.09 0.01 0.03 -0.04 2.03 2.12 1vveA35 PRO 105 HG3 0.30 0.03 0.08 -0.04 2.03 2.41 1vveA35 PRO 105 HD2 0.01 0.07 0.22 -0.04 3.68 3.93 1vveA35 PRO 105 HD3 0.00 0.24 0.26 -0.04 3.65 4.12 1vveA35 GLY 106 H 0.01 0.46 0.24 -0.55 8.43 8.59 1vveA35 GLY 106 HA2 -0.01 -0.05 0.45 -0.51 4.01 3.89 1vveA35 GLY 106 HA3 -0.01 0.11 0.64 -0.51 4.01 4.24 1vveA35 ASN 107 H -0.04 0.40 -0.67 -0.55 8.53 7.67 1vveA35 ASN 107 HA -0.07 0.44 0.24 -0.75 4.76 4.62 1vveA35 ASN 107 HB2 -0.01 -0.02 -0.36 -0.04 2.88 2.45 1vveA35 ASN 107 HB3 -0.01 -0.10 0.17 -0.04 2.79 2.80 1vveA35 ASN 107 HD21 0.01 -0.09 -0.02 -0.04 7.03 6.90 1vveA35 ASN 107 HD22 0.01 -0.06 0.01 -0.04 7.74 7.66 1vveA35 THR 108 H -0.18 0.45 0.06 -0.55 8.28 8.05 1vveA35 THR 108 HA -0.06 0.04 0.49 -0.75 4.39 4.11 1vveA35 THR 108 HB -0.02 -0.03 -0.21 -0.04 4.32 4.03 1vveA35 THR 108 HG23 0.03 0.01 0.08 -0.04 1.22 1.30 1vveA35 TRP 109 H 0.17 0.15 0.05 -0.55 7.97 7.79 1vveA35 TRP 109 HA -0.05 0.17 0.62 -0.75 4.62 4.61 1vveA35 TRP 109 HB2 0.00 -0.05 0.15 -0.04 3.23 3.29 1vveA35 TRP 109 HB3 0.01 0.10 0.04 -0.04 3.23 3.34 1vveA35 TRP 109 HD1 0.02 0.05 -0.32 -0.04 7.22 6.94 1vveA35 TRP 109 HE1 -0.22 -0.07 -0.24 -0.04 10.20 9.62 1vveA35 TRP 109 HE3 -0.04 0.08 -0.44 -0.04 7.59 7.14 1vveA35 TRP 109 HZ2 -3.76 0.02 -0.07 -0.04 7.44 3.60 1vveA35 TRP 109 HZ3 -0.11 0.13 0.16 -0.04 7.13 7.28 1vveA35 TRP 109 HH2 -0.43 0.04 0.11 -0.04 7.19 6.86 1vveA35 LYS 110 H 0.05 0.37 0.17 -0.55 8.42 8.45 1vveA35 LYS 110 HA 0.05 -0.07 0.47 -0.75 4.32 4.03 1vveA35 LYS 110 HB2 -0.02 0.10 0.13 -0.04 1.87 2.05 1vveA35 LYS 110 HB3 0.00 -0.02 0.01 -0.04 1.79 1.75 1vveA35 LYS 110 HG2 0.02 -0.02 -0.23 -0.04 1.46 1.19 1vveA35 LYS 110 HG3 -0.02 -0.02 -0.23 -0.04 1.46 1.15 1vveA35 LYS 110 HD2 -0.02 0.03 -0.01 -0.04 1.69 1.66 1vveA35 LYS 110 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.59 1vveA35 LYS 110 HE2 0.00 -0.02 -0.06 -0.04 2.99 2.87 1vveA35 LYS 110 HE3 -0.01 -0.03 -0.13 -0.04 2.99 2.78 1vveA35 PRO 111 HA 0.01 -0.01 0.35 -0.51 4.44 4.28 1vveA35 PRO 111 HB2 -0.03 0.13 -0.00 -0.04 2.28 2.33 1vveA35 PRO 111 HB3 -0.01 -0.02 0.12 -0.04 2.02 2.06 1vveA35 PRO 111 HG2 -0.05 0.08 -0.09 -0.04 2.03 1.93 1vveA35 PRO 111 HG3 -0.02 0.00 0.08 -0.04 2.03 2.05 1vveA35 PRO 111 HD2 0.02 0.11 0.34 -0.04 3.68 4.10 1vveA35 PRO 111 HD3 0.01 0.07 0.22 -0.04 3.65 3.90 1vveA35 GLU 112 H -0.01 0.01 0.11 -0.55 8.60 8.17 1vveA35 GLU 112 HA 0.02 -0.02 0.42 -0.75 4.29 3.95 1vveA35 GLU 112 HB2 -0.01 -0.09 0.18 -0.04 2.09 2.12 1vveA35 GLU 112 HB3 -0.04 0.11 0.01 -0.04 1.99 2.04 1vveA35 GLU 112 HG2 -0.00 0.04 0.02 -0.04 2.34 2.35 1vveA35 GLU 112 HG3 0.02 -0.02 0.10 -0.04 2.34 2.40 1vveA35 LEU 113 H -0.00 -0.03 0.22 -0.55 8.37 8.01 1vveA35 LEU 113 HA -0.49 0.06 0.35 -0.75 4.35 3.52 1vveA35 LEU 113 HB2 -0.02 -0.17 0.17 -0.04 1.64 1.57 1vveA35 LEU 113 HB3 -0.12 0.06 0.00 -0.04 1.64 1.55 1vveA35 LEU 113 HG 0.04 0.26 -0.01 -0.04 1.64 1.90 1vveA35 LEU 113 HD13 -0.12 -0.02 0.06 -0.04 0.93 0.80 1vveA35 LEU 113 HD23 0.06 -0.13 0.06 -0.04 0.89 0.84 1vveA35 PRO 114 HA -0.20 -0.05 0.15 -0.51 4.44 3.83 1vveA35 PRO 114 HB2 -0.17 -0.11 -0.27 -0.04 2.28 1.68 1vveA35 PRO 114 HB3 -0.28 -0.19 -0.50 -0.04 2.02 1.01 1vveA35 PRO 114 HG2 -0.46 0.05 -0.08 -0.04 2.03 1.50 1vveA35 PRO 114 HG3 -0.95 0.09 0.06 -0.04 2.03 1.19 1vveA35 PRO 114 HD2 -1.57 0.10 0.14 -0.04 3.68 2.31 1vveA35 PRO 114 HD3 -1.35 0.25 0.14 -0.04 3.65 2.65 1vveA35 LYS 115 H -0.08 0.01 -0.39 -0.55 8.42 7.41 1vveA35 LYS 115 HA -0.04 0.07 0.86 -0.75 4.32 4.46 1vveA35 LYS 115 HB2 -0.04 0.13 -0.05 -0.04 1.87 1.87 1vveA35 LYS 115 HB3 -0.03 -0.02 0.32 -0.04 1.79 2.02 1vveA35 LYS 115 HG2 -0.02 -0.07 -0.10 -0.04 1.46 1.24 1vveA35 LYS 115 HG3 -0.03 0.01 -0.12 -0.04 1.46 1.28 1vveA35 LYS 115 HD2 -0.02 -0.04 -0.03 -0.04 1.69 1.57 1vveA35 LYS 115 HD3 -0.02 0.07 -0.02 -0.04 1.68 1.66 1vveA35 LYS 115 HE2 -0.01 0.02 0.02 -0.04 2.99 2.98 1vveA35 LYS 115 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1vveA35 CYS 116 H -0.03 0.23 -0.06 -0.55 8.50 8.09 1vveA35 CYS 116 HA 0.03 -0.03 0.03 -0.75 4.58 3.85 1vveA35 CYS 116 HB2 -0.01 -0.11 -0.27 -0.04 2.97 2.54 1vveA35 CYS 116 HB3 -0.12 0.07 0.10 -0.04 2.97 2.98 1vveA35 VAL 117 H 0.05 1.06 0.62 -0.55 8.24 9.42 1vveA35 VAL 117 HA 0.06 0.13 0.75 -0.75 4.13 4.31 1vveA35 VAL 117 HB 0.06 -0.08 0.18 -0.04 2.12 2.23 1vveA35 VAL 117 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.86 1vveA35 VAL 117 HG23 0.03 0.00 0.23 -0.04 0.95 1.17 1vveA35 ARG 118 H 0.13 0.11 0.10 -0.55 8.46 8.25 1vveA35 ARG 118 HA 0.10 0.21 0.80 -0.75 4.34 4.70 1vveA35 ARG 118 HB2 0.04 0.01 0.08 -0.04 1.90 2.00 1vveA35 ARG 118 HB3 0.25 0.19 -0.05 -0.04 1.80 2.15 1vveA35 ARG 118 HG2 0.11 -0.03 0.12 -0.04 1.67 1.83 1vveA35 ARG 118 HG3 0.16 0.03 0.04 -0.04 1.67 1.85 1vveA35 ARG 118 HD2 0.48 0.13 -0.21 -0.04 3.22 3.58 1vveA35 ARG 118 HD3 0.13 -0.08 0.10 -0.04 3.22 3.33