============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 62 0.900 -8.524 8.685 -2.995 -99.200 -91.000 HIS 66 0.900 3.404 11.137 2.348 -99.200 -91.000 HIS 77 0.900 16.431 2.734 6.981 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v62A9 GLY 1 HA2 -0.00 -0.02 0.13 -0.51 4.01 3.62 1v62A9 GLY 1 HA3 -0.00 -0.09 0.19 -0.51 4.01 3.59 1v62A9 SER 2 H -0.00 0.12 -0.02 -0.55 8.46 8.02 1v62A9 SER 2 HA -0.00 0.24 0.94 -0.75 4.49 4.92 1v62A9 SER 2 HB2 -0.00 -0.01 0.13 -0.04 3.95 4.03 1v62A9 SER 2 HB3 -0.00 0.04 0.01 -0.04 3.93 3.94 1v62A9 SER 3 H -0.00 0.29 -0.04 -0.55 8.46 8.17 1v62A9 SER 3 HA -0.00 0.17 0.88 -0.75 4.49 4.79 1v62A9 SER 3 HB2 -0.00 0.04 -0.08 -0.04 3.95 3.87 1v62A9 SER 3 HB3 -0.00 -0.01 -0.04 -0.04 3.93 3.84 1v62A9 GLY 4 H -0.00 0.15 0.03 -0.55 8.43 8.06 1v62A9 GLY 4 HA2 0.00 0.21 0.82 -0.51 4.01 4.53 1v62A9 GLY 4 HA3 0.00 -0.01 0.31 -0.51 4.01 3.80 1v62A9 SER 5 H 0.00 0.11 0.15 -0.55 8.46 8.18 1v62A9 SER 5 HA 0.00 0.09 0.65 -0.75 4.49 4.47 1v62A9 SER 5 HB2 0.00 -0.00 0.03 -0.04 3.95 3.94 1v62A9 SER 5 HB3 0.00 0.03 0.10 -0.04 3.93 4.02 1v62A9 SER 6 H 0.00 0.03 0.14 -0.55 8.46 8.09 1v62A9 SER 6 HA 0.00 0.09 0.31 -0.75 4.49 4.13 1v62A9 SER 6 HB2 0.00 0.01 0.17 -0.04 3.95 4.09 1v62A9 SER 6 HB3 -0.00 0.12 0.09 -0.04 3.93 4.09 1v62A9 GLY 7 H 0.00 -0.00 -0.00 -0.55 8.43 7.88 1v62A9 GLY 7 HA2 0.00 0.25 0.80 -0.51 4.01 4.54 1v62A9 GLY 7 HA3 0.00 0.02 0.32 -0.51 4.01 3.85 1v62A9 ASP 8 H 0.00 0.10 0.12 -0.55 8.40 8.07 1v62A9 ASP 8 HA 0.00 0.18 0.71 -0.75 4.63 4.76 1v62A9 ASP 8 HB2 0.00 -0.02 0.13 -0.04 2.71 2.78 1v62A9 ASP 8 HB3 0.00 -0.01 0.21 -0.04 2.70 2.86 1v62A9 THR 9 H 0.00 0.32 0.13 -0.55 8.28 8.18 1v62A9 THR 9 HA 0.00 0.20 0.84 -0.75 4.39 4.68 1v62A9 THR 9 HB 0.00 -0.01 -0.23 -0.04 4.32 4.04 1v62A9 THR 9 HG23 0.00 0.07 -0.31 -0.04 1.22 0.94 1v62A9 VAL 10 H 0.00 0.11 0.12 -0.55 8.24 7.92 1v62A9 VAL 10 HA 0.00 0.19 0.71 -0.75 4.13 4.28 1v62A9 VAL 10 HB 0.00 0.00 0.06 -0.04 2.12 2.14 1v62A9 VAL 10 HG13 0.00 -0.04 0.03 -0.04 0.97 0.92 1v62A9 VAL 10 HG23 0.00 0.01 0.03 -0.04 0.95 0.95 1v62A9 ALA 11 H 0.00 -0.01 -0.02 -0.55 8.40 7.82 1v62A9 ALA 11 HA 0.00 0.23 0.84 -0.75 4.34 4.66 1v62A9 ALA 11 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 1v62A9 ASN 12 H 0.00 0.38 -0.05 -0.55 8.53 8.32 1v62A9 ASN 12 HA 0.00 0.17 0.77 -0.75 4.76 4.95 1v62A9 ASN 12 HB2 0.00 -0.06 -0.33 -0.04 2.88 2.45 1v62A9 ASN 12 HB3 0.00 0.00 -0.13 -0.04 2.79 2.63 1v62A9 ASN 12 HD21 0.00 0.16 0.03 -0.04 7.03 7.18 1v62A9 ASN 12 HD22 0.00 0.01 -0.03 -0.04 7.74 7.69 1v62A9 ALA 13 H 0.00 0.22 -0.00 -0.55 8.40 8.07 1v62A9 ALA 13 HA 0.00 0.09 0.70 -0.75 4.34 4.37 1v62A9 ALA 13 HB3 0.00 0.03 -0.07 -0.04 1.41 1.33 1v62A9 SER 14 H 0.00 0.17 0.06 -0.55 8.46 8.14 1v62A9 SER 14 HA 0.00 0.08 0.42 -0.75 4.49 4.23 1v62A9 SER 14 HB2 0.00 -0.02 0.11 -0.04 3.95 4.00 1v62A9 SER 14 HB3 0.00 0.02 -0.02 -0.04 3.93 3.89 1v62A9 GLY 15 H 0.00 0.06 -0.35 -0.55 8.43 7.60 1v62A9 GLY 15 HA2 0.00 0.08 0.34 -0.51 4.01 3.93 1v62A9 GLY 15 HA3 0.00 0.02 0.37 -0.51 4.01 3.89 1v62A9 PRO 16 HA 0.01 0.12 0.50 -0.51 4.44 4.56 1v62A9 PRO 16 HB2 0.01 0.07 -0.10 -0.04 2.28 2.22 1v62A9 PRO 16 HB3 0.01 -0.00 -0.00 -0.04 2.02 1.99 1v62A9 PRO 16 HG2 0.01 0.00 -0.09 -0.04 2.03 1.91 1v62A9 PRO 16 HG3 0.01 0.03 -0.05 -0.04 2.03 1.98 1v62A9 PRO 16 HD2 0.00 -0.01 0.06 -0.04 3.68 3.70 1v62A9 PRO 16 HD3 0.00 0.15 0.06 -0.04 3.65 3.83 1v62A9 LEU 17 H 0.01 0.70 0.32 -0.55 8.37 8.86 1v62A9 LEU 17 HA 0.01 0.15 0.90 -0.75 4.35 4.65 1v62A9 LEU 17 HB2 0.01 0.02 -0.03 -0.04 1.64 1.60 1v62A9 LEU 17 HB3 0.01 -0.03 -0.02 -0.04 1.64 1.56 1v62A9 LEU 17 HG 0.01 -0.07 -0.00 -0.04 1.64 1.52 1v62A9 LEU 17 HD13 0.00 0.02 -0.09 -0.04 0.93 0.81 1v62A9 LEU 17 HD23 0.00 -0.01 -0.30 -0.04 0.89 0.54 1v62A9 MET 18 H 0.01 0.21 0.10 -0.55 8.47 8.24 1v62A9 MET 18 HA 0.01 0.19 0.84 -0.75 4.52 4.81 1v62A9 MET 18 HB2 0.01 0.02 0.17 -0.04 2.15 2.31 1v62A9 MET 18 HB3 0.01 -0.04 -0.08 -0.04 2.03 1.88 1v62A9 MET 18 HG2 0.01 -0.02 -0.41 -0.04 2.63 2.16 1v62A9 MET 18 HG3 0.01 0.05 -0.05 -0.04 2.56 2.53 1v62A9 MET 18 HE3 0.00 0.00 -0.06 -0.04 2.10 2.00 1v62A9 VAL 19 H 0.01 0.66 0.21 -0.55 8.24 8.57 1v62A9 VAL 19 HA 0.01 0.17 0.93 -0.75 4.13 4.48 1v62A9 VAL 19 HB 0.01 -0.09 0.24 -0.04 2.12 2.24 1v62A9 VAL 19 HG13 0.01 0.15 0.08 -0.04 0.97 1.17 1v62A9 VAL 19 HG23 0.01 -0.01 -0.10 -0.04 0.95 0.82 1v62A9 GLU 20 H 0.01 0.23 0.11 -0.55 8.60 8.40 1v62A9 GLU 20 HA 0.01 0.30 0.67 -0.75 4.29 4.51 1v62A9 GLU 20 HB2 0.01 0.06 0.07 -0.04 2.09 2.18 1v62A9 GLU 20 HB3 0.00 -0.03 -0.11 -0.04 1.99 1.81 1v62A9 GLU 20 HG2 0.00 -0.08 -0.18 -0.04 2.34 2.04 1v62A9 GLU 20 HG3 0.01 -0.04 -0.18 -0.04 2.34 2.09 1v62A9 ILE 21 H 0.01 0.13 0.26 -0.55 8.25 8.09 1v62A9 ILE 21 HA 0.01 0.21 0.84 -0.75 4.18 4.48 1v62A9 ILE 21 HB 0.01 -0.10 0.13 -0.04 1.89 1.89 1v62A9 ILE 21 HG12 0.01 0.15 -0.19 -0.04 1.49 1.42 1v62A9 ILE 21 HG13 0.01 0.11 -0.51 -0.04 1.21 0.78 1v62A9 ILE 21 HG23 0.01 -0.02 -0.22 -0.04 0.93 0.66 1v62A9 ILE 21 HD13 0.01 -0.04 -0.08 -0.04 0.88 0.72 1v62A9 VAL 22 H 0.00 0.22 0.06 -0.55 8.24 7.98 1v62A9 VAL 22 HA 0.00 0.11 0.58 -0.75 4.13 4.07 1v62A9 VAL 22 HB 0.00 -0.01 0.22 -0.04 2.12 2.30 1v62A9 VAL 22 HG13 0.00 0.02 -0.03 -0.04 0.97 0.92 1v62A9 VAL 22 HG23 0.00 -0.00 -0.01 -0.04 0.95 0.90 1v62A9 LYS 23 H 0.00 0.51 0.38 -0.55 8.42 8.76 1v62A9 LYS 23 HA 0.00 0.02 0.55 -0.75 4.32 4.13 1v62A9 LYS 23 HB2 0.00 -0.13 0.05 -0.04 1.87 1.75 1v62A9 LYS 23 HB3 0.00 -0.12 0.02 -0.04 1.79 1.65 1v62A9 LYS 23 HG2 0.00 -0.06 -0.01 -0.04 1.46 1.35 1v62A9 LYS 23 HG3 0.00 0.15 -0.17 -0.04 1.46 1.40 1v62A9 LYS 23 HD2 0.00 -0.07 -0.20 -0.04 1.69 1.38 1v62A9 LYS 23 HD3 0.00 0.16 -0.17 -0.04 1.68 1.63 1v62A9 LYS 23 HE2 0.00 -0.22 -0.05 -0.04 2.99 2.68 1v62A9 LYS 23 HE3 0.00 -0.11 0.00 -0.04 2.99 2.84 1v62A9 THR 24 H 0.00 0.00 0.04 -0.55 8.28 7.77 1v62A9 THR 24 HA 0.00 0.16 0.51 -0.75 4.39 4.31 1v62A9 THR 24 HB 0.00 0.09 -0.13 -0.04 4.32 4.24 1v62A9 THR 24 HG23 0.00 0.01 0.02 -0.04 1.22 1.21 1v62A9 PRO 25 HA 0.00 0.22 0.46 -0.51 4.44 4.61 1v62A9 PRO 25 HB2 0.00 -0.01 0.14 -0.04 2.28 2.37 1v62A9 PRO 25 HB3 0.00 0.05 0.15 -0.04 2.02 2.18 1v62A9 PRO 25 HG2 0.00 -0.00 0.12 -0.04 2.03 2.10 1v62A9 PRO 25 HG3 0.00 0.05 0.15 -0.04 2.03 2.19 1v62A9 PRO 25 HD2 0.00 0.05 0.19 -0.04 3.68 3.89 1v62A9 PRO 25 HD3 0.00 0.22 0.28 -0.04 3.65 4.11 1v62A9 GLY 26 H 0.00 0.23 0.20 -0.55 8.43 8.32 1v62A9 GLY 26 HA2 0.00 0.08 0.41 -0.51 4.01 3.98 1v62A9 GLY 26 HA3 0.00 -0.00 0.48 -0.51 4.01 3.98 1v62A9 SER 27 H 0.00 0.35 -0.10 -0.55 8.46 8.17 1v62A9 SER 27 HA -0.00 0.18 0.85 -0.75 4.49 4.77 1v62A9 SER 27 HB2 -0.00 0.01 -0.08 -0.04 3.95 3.83 1v62A9 SER 27 HB3 -0.00 -0.10 0.09 -0.04 3.93 3.87 1v62A9 ALA 28 H -0.00 0.22 0.13 -0.55 8.40 8.20 1v62A9 ALA 28 HA -0.00 0.19 0.94 -0.75 4.34 4.71 1v62A9 ALA 28 HB3 -0.00 0.02 -0.04 -0.04 1.41 1.34 1v62A9 LEU 29 H -0.00 0.18 0.11 -0.55 8.37 8.12 1v62A9 LEU 29 HA -0.00 0.10 0.53 -0.75 4.35 4.22 1v62A9 LEU 29 HB2 -0.00 -0.13 0.19 -0.04 1.64 1.66 1v62A9 LEU 29 HB3 -0.00 -0.14 0.06 -0.04 1.64 1.52 1v62A9 LEU 29 HG -0.00 0.07 0.06 -0.04 1.64 1.73 1v62A9 LEU 29 HD13 0.00 0.04 0.02 -0.04 0.93 0.95 1v62A9 LEU 29 HD23 0.00 -0.05 0.01 -0.04 0.89 0.80 1v62A9 GLY 30 H -0.00 -0.05 0.11 -0.55 8.43 7.94 1v62A9 GLY 30 HA2 -0.00 0.09 0.20 -0.51 4.01 3.78 1v62A9 GLY 30 HA3 -0.01 0.26 0.92 -0.51 4.01 4.67 1v62A9 ILE 31 H -0.00 -0.03 0.16 -0.55 8.25 7.83 1v62A9 ILE 31 HA -0.01 0.14 0.76 -0.75 4.18 4.32 1v62A9 ILE 31 HB -0.00 0.01 0.08 -0.04 1.89 1.94 1v62A9 ILE 31 HG12 -0.00 0.06 -0.06 -0.04 1.49 1.44 1v62A9 ILE 31 HG13 -0.01 -0.19 -0.06 -0.04 1.21 0.91 1v62A9 ILE 31 HG23 -0.01 0.03 -0.17 -0.04 0.93 0.74 1v62A9 ILE 31 HD13 0.00 0.01 0.01 -0.04 0.88 0.86 1v62A9 SER 32 H -0.01 0.60 0.31 -0.55 8.46 8.81 1v62A9 SER 32 HA -0.01 0.12 0.99 -0.75 4.49 4.84 1v62A9 SER 32 HB2 -0.01 0.13 0.25 -0.04 3.95 4.27 1v62A9 SER 32 HB3 -0.01 0.05 0.08 -0.04 3.93 4.00 1v62A9 LEU 33 H -0.00 0.15 0.08 -0.55 8.37 8.05 1v62A9 LEU 33 HA -0.01 -0.04 0.77 -0.75 4.35 4.32 1v62A9 LEU 33 HB2 0.00 -0.03 -0.02 -0.04 1.64 1.55 1v62A9 LEU 33 HB3 0.00 0.13 0.01 -0.04 1.64 1.74 1v62A9 LEU 33 HG 0.00 -0.04 -0.10 -0.04 1.64 1.46 1v62A9 LEU 33 HD13 0.01 0.03 -0.25 -0.04 0.93 0.67 1v62A9 LEU 33 HD23 0.00 0.00 -0.19 -0.04 0.89 0.66 1v62A9 THR 34 H 0.00 0.51 0.20 -0.55 8.28 8.45 1v62A9 THR 34 HA 0.00 -0.05 0.47 -0.75 4.39 4.06 1v62A9 THR 34 HB -0.00 0.14 0.03 -0.04 4.32 4.45 1v62A9 THR 34 HG23 -0.01 -0.04 -0.41 -0.04 1.22 0.72 1v62A9 THR 35 H 0.01 0.09 0.16 -0.55 8.28 8.00 1v62A9 THR 35 HA 0.02 0.33 0.98 -0.75 4.39 4.96 1v62A9 THR 35 HB 0.02 0.06 -0.05 -0.04 4.32 4.31 1v62A9 THR 35 HG23 0.02 -0.01 -0.17 -0.04 1.22 1.01 1v62A9 THR 36 H 0.02 0.39 0.32 -0.55 8.28 8.46 1v62A9 THR 36 HA 0.01 0.09 0.69 -0.75 4.39 4.44 1v62A9 THR 36 HB 0.02 0.12 0.10 -0.04 4.32 4.52 1v62A9 THR 36 HG23 0.01 0.05 -0.04 -0.04 1.22 1.20 1v62A9 SER 37 H 0.01 0.13 0.17 -0.55 8.46 8.22 1v62A9 SER 37 HA 0.00 0.15 0.73 -0.75 4.49 4.62 1v62A9 SER 37 HB2 0.01 0.02 0.10 -0.04 3.95 4.03 1v62A9 SER 37 HB3 0.00 -0.00 0.05 -0.04 3.93 3.93 1v62A9 LEU 38 H -0.01 0.07 0.09 -0.55 8.37 7.97 1v62A9 LEU 38 HA -0.00 0.16 0.66 -0.75 4.35 4.42 1v62A9 LEU 38 HB2 -0.02 0.10 0.05 -0.04 1.64 1.73 1v62A9 LEU 38 HB3 -0.02 -0.03 0.05 -0.04 1.64 1.61 1v62A9 LEU 38 HG 0.01 0.25 -0.11 -0.04 1.64 1.75 1v62A9 LEU 38 HD13 -0.02 -0.02 -0.09 -0.04 0.93 0.76 1v62A9 LEU 38 HD23 -0.00 -0.01 0.05 -0.04 0.89 0.89 1v62A9 ARG 39 H -0.02 0.01 0.23 -0.55 8.46 8.12 1v62A9 ARG 39 HA -0.01 0.20 0.72 -0.75 4.34 4.50 1v62A9 ARG 39 HB2 -0.02 -0.07 -0.01 -0.04 1.90 1.76 1v62A9 ARG 39 HB3 -0.02 0.04 -0.02 -0.04 1.80 1.77 1v62A9 ARG 39 HG2 -0.01 -0.01 0.05 -0.04 1.67 1.66 1v62A9 ARG 39 HG3 -0.01 0.30 0.16 -0.04 1.67 2.09 1v62A9 ARG 39 HD2 -0.01 -0.01 -0.16 -0.04 3.22 3.00 1v62A9 ARG 39 HD3 -0.02 -0.03 -0.06 -0.04 3.22 3.08 1v62A9 ASN 40 H -0.03 0.08 0.19 -0.55 8.53 8.22 1v62A9 ASN 40 HA -0.03 0.23 0.82 -0.75 4.76 5.03 1v62A9 ASN 40 HB2 -0.03 -0.04 -0.03 -0.04 2.88 2.74 1v62A9 ASN 40 HB3 -0.04 0.02 0.19 -0.04 2.79 2.91 1v62A9 ASN 40 HD21 -0.02 -0.04 -0.08 -0.04 7.03 6.86 1v62A9 ASN 40 HD22 -0.01 0.01 0.01 -0.04 7.74 7.70 1v62A9 LYS 41 H -0.05 0.03 0.16 -0.55 8.42 8.00 1v62A9 LYS 41 HA -0.17 0.11 0.40 -0.75 4.32 3.91 1v62A9 LYS 41 HB2 -0.16 -0.00 0.16 -0.04 1.87 1.82 1v62A9 LYS 41 HB3 -0.19 0.29 0.20 -0.04 1.79 2.05 1v62A9 LYS 41 HG2 -0.07 -0.21 -0.35 -0.04 1.46 0.80 1v62A9 LYS 41 HG3 -0.06 0.01 -0.25 -0.04 1.46 1.12 1v62A9 LYS 41 HD2 -0.06 0.03 -0.08 -0.04 1.69 1.54 1v62A9 LYS 41 HD3 -0.09 0.06 -0.05 -0.04 1.68 1.56 1v62A9 LYS 41 HE2 -0.05 -0.09 -0.09 -0.04 2.99 2.72 1v62A9 LYS 41 HE3 -0.04 0.02 -0.07 -0.04 2.99 2.86 1v62A9 SER 42 H -0.08 0.20 0.21 -0.55 8.46 8.24 1v62A9 SER 42 HA -0.00 0.28 1.13 -0.75 4.49 5.15 1v62A9 SER 42 HB2 0.02 0.00 -0.00 -0.04 3.95 3.93 1v62A9 SER 42 HB3 0.01 -0.06 -0.09 -0.04 3.93 3.75 1v62A9 VAL 43 H 0.02 0.44 0.27 -0.55 8.24 8.42 1v62A9 VAL 43 HA 0.03 0.21 1.01 -0.75 4.13 4.63 1v62A9 VAL 43 HB 0.03 -0.01 -0.04 -0.04 2.12 2.06 1v62A9 VAL 43 HG13 0.11 0.01 -0.00 -0.04 0.97 1.04 1v62A9 VAL 43 HG23 0.12 0.02 -0.10 -0.04 0.95 0.96 1v62A9 ILE 44 H 0.04 0.27 0.17 -0.55 8.25 8.19 1v62A9 ILE 44 HA 0.02 0.18 0.82 -0.75 4.18 4.45 1v62A9 ILE 44 HB 0.03 0.03 0.20 -0.04 1.89 2.10 1v62A9 ILE 44 HG12 0.03 0.01 -0.31 -0.04 1.49 1.17 1v62A9 ILE 44 HG13 0.03 -0.04 -0.32 -0.04 1.21 0.84 1v62A9 ILE 44 HG23 0.02 -0.03 -0.18 -0.04 0.93 0.70 1v62A9 ILE 44 HD13 0.04 -0.01 -0.01 -0.04 0.88 0.85 1v62A9 THR 45 H 0.02 0.51 0.33 -0.55 8.28 8.59 1v62A9 THR 45 HA -0.02 0.10 0.92 -0.75 4.39 4.64 1v62A9 THR 45 HB -0.12 0.04 0.20 -0.04 4.32 4.40 1v62A9 THR 45 HG23 -0.02 -0.02 -0.10 -0.04 1.22 1.04 1v62A9 ILE 46 H -0.05 0.20 0.29 -0.55 8.25 8.15 1v62A9 ILE 46 HA -0.01 0.01 0.64 -0.75 4.18 4.06 1v62A9 ILE 46 HB -0.02 -0.11 0.21 -0.04 1.89 1.93 1v62A9 ILE 46 HG12 -0.00 0.01 -0.10 -0.04 1.49 1.35 1v62A9 ILE 46 HG13 -0.02 -0.02 0.07 -0.04 1.21 1.21 1v62A9 ILE 46 HG23 -0.01 -0.00 -0.35 -0.04 0.93 0.52 1v62A9 ILE 46 HD13 0.01 0.06 -0.03 -0.04 0.88 0.87 1v62A9 ASP 47 H -0.01 0.42 0.45 -0.55 8.40 8.71 1v62A9 ASP 47 HA -0.02 0.08 0.57 -0.75 4.63 4.51 1v62A9 ASP 47 HB2 -0.01 0.12 -0.28 -0.04 2.71 2.50 1v62A9 ASP 47 HB3 -0.01 -0.05 0.09 -0.04 2.70 2.70 1v62A9 ARG 48 H -0.02 0.53 0.32 -0.55 8.46 8.74 1v62A9 ARG 48 HA -0.04 0.11 0.57 -0.75 4.34 4.22 1v62A9 ARG 48 HB2 -0.02 -0.01 -0.30 -0.04 1.90 1.52 1v62A9 ARG 48 HB3 -0.02 0.00 -0.08 -0.04 1.80 1.66 1v62A9 ARG 48 HG2 -0.04 0.01 0.13 -0.04 1.67 1.74 1v62A9 ARG 48 HG3 -0.03 0.08 0.15 -0.04 1.67 1.83 1v62A9 ARG 48 HD2 -0.02 -0.00 0.02 -0.04 3.22 3.17 1v62A9 ARG 48 HD3 -0.02 -0.03 -0.03 -0.04 3.22 3.10 1v62A9 ILE 49 H -0.05 0.20 0.12 -0.55 8.25 7.98 1v62A9 ILE 49 HA -0.03 0.10 0.95 -0.75 4.18 4.45 1v62A9 ILE 49 HB -0.06 0.07 -0.09 -0.04 1.89 1.77 1v62A9 ILE 49 HG12 -0.03 -0.07 -0.30 -0.04 1.49 1.05 1v62A9 ILE 49 HG13 -0.06 -0.09 -0.33 -0.04 1.21 0.69 1v62A9 ILE 49 HG23 -0.03 0.04 -0.14 -0.04 0.93 0.76 1v62A9 ILE 49 HD13 -0.08 -0.03 -0.36 -0.04 0.88 0.37 1v62A9 LYS 50 H -0.02 0.06 0.05 -0.55 8.42 7.96 1v62A9 LYS 50 HA -0.02 0.17 0.68 -0.75 4.32 4.39 1v62A9 LYS 50 HB2 -0.01 0.11 0.21 -0.04 1.87 2.13 1v62A9 LYS 50 HB3 -0.01 0.01 -0.01 -0.04 1.79 1.73 1v62A9 LYS 50 HG2 -0.01 0.06 0.08 -0.04 1.46 1.55 1v62A9 LYS 50 HG3 -0.01 -0.02 0.08 -0.04 1.46 1.46 1v62A9 LYS 50 HD2 -0.01 -0.04 0.04 -0.04 1.69 1.64 1v62A9 LYS 50 HD3 -0.01 -0.08 0.13 -0.04 1.68 1.68 1v62A9 LYS 50 HE2 -0.01 0.13 0.20 -0.04 2.99 3.28 1v62A9 LYS 50 HE3 -0.01 -0.04 0.06 -0.04 2.99 2.96 1v62A9 PRO 51 HA -0.02 0.05 0.47 -0.51 4.44 4.43 1v62A9 PRO 51 HB2 -0.01 0.04 0.00 -0.04 2.28 2.27 1v62A9 PRO 51 HB3 -0.02 0.05 0.10 -0.04 2.02 2.12 1v62A9 PRO 51 HG2 -0.01 0.04 0.05 -0.04 2.03 2.08 1v62A9 PRO 51 HG3 -0.01 0.05 0.08 -0.04 2.03 2.11 1v62A9 PRO 51 HD2 -0.01 0.09 0.23 -0.04 3.68 3.95 1v62A9 PRO 51 HD3 -0.02 0.21 0.24 -0.04 3.65 4.04 1v62A9 ALA 52 H -0.01 0.16 0.14 -0.55 8.40 8.15 1v62A9 ALA 52 HA -0.01 0.04 0.33 -0.75 4.34 3.95 1v62A9 ALA 52 HB3 -0.00 0.03 -0.04 -0.04 1.41 1.36 1v62A9 SER 53 H -0.01 0.03 -0.40 -0.55 8.46 7.53 1v62A9 SER 53 HA -0.00 0.31 0.82 -0.75 4.49 4.86 1v62A9 SER 53 HB2 -0.01 0.25 -0.19 -0.04 3.95 3.96 1v62A9 SER 53 HB3 -0.01 -0.18 -0.02 -0.04 3.93 3.69 1v62A9 VAL 54 H -0.00 0.22 0.16 -0.55 8.24 8.07 1v62A9 VAL 54 HA 0.00 0.19 0.49 -0.75 4.13 4.05 1v62A9 VAL 54 HB 0.00 -0.07 -0.01 -0.04 2.12 2.00 1v62A9 VAL 54 HG13 0.00 0.09 -0.08 -0.04 0.97 0.94 1v62A9 VAL 54 HG23 0.00 0.06 0.05 -0.04 0.95 1.02 1v62A9 VAL 55 H -0.00 0.07 -0.10 -0.55 8.24 7.66 1v62A9 VAL 55 HA 0.01 0.13 0.51 -0.75 4.13 4.02 1v62A9 VAL 55 HB -0.01 0.02 -0.05 -0.04 2.12 2.04 1v62A9 VAL 55 HG13 0.00 0.01 -0.04 -0.04 0.97 0.90 1v62A9 VAL 55 HG23 0.00 -0.01 -0.02 -0.04 0.95 0.88 1v62A9 ASP 56 H -0.01 -0.00 -0.35 -0.55 8.40 7.49 1v62A9 ASP 56 HA -0.03 0.22 0.59 -0.75 4.63 4.66 1v62A9 ASP 56 HB2 -0.03 0.16 0.03 -0.04 2.71 2.84 1v62A9 ASP 56 HB3 -0.02 -0.11 0.02 -0.04 2.70 2.56 1v62A9 ARG 57 H -0.00 0.36 -0.14 -0.55 8.46 8.12 1v62A9 ARG 57 HA 0.00 0.09 0.48 -0.75 4.34 4.15 1v62A9 ARG 57 HB2 0.00 0.03 0.15 -0.04 1.90 2.04 1v62A9 ARG 57 HB3 0.00 0.00 -0.03 -0.04 1.80 1.73 1v62A9 ARG 57 HG2 -0.00 -0.03 -0.00 -0.04 1.67 1.60 1v62A9 ARG 57 HG3 -0.00 -0.08 -0.02 -0.04 1.67 1.52 1v62A9 ARG 57 HD2 -0.00 -0.00 -0.23 -0.04 3.22 2.94 1v62A9 ARG 57 HD3 -0.00 -0.00 -0.18 -0.04 3.22 2.99 1v62A9 SER 58 H 0.01 0.24 -0.21 -0.55 8.46 7.95 1v62A9 SER 58 HA 0.01 0.11 0.53 -0.75 4.49 4.39 1v62A9 SER 58 HB2 0.01 0.04 0.19 -0.04 3.95 4.15 1v62A9 SER 58 HB3 0.01 -0.14 0.08 -0.04 3.93 3.85 1v62A9 GLY 59 H 0.02 0.03 -0.50 -0.55 8.43 7.43 1v62A9 GLY 59 HA2 0.08 0.10 0.25 -0.51 4.01 3.93 1v62A9 GLY 59 HA3 0.07 0.12 0.42 -0.51 4.01 4.12 1v62A9 ALA 60 H 0.03 0.02 -0.04 -0.55 8.40 7.87 1v62A9 ALA 60 HA 0.03 0.19 0.40 -0.75 4.34 4.20 1v62A9 ALA 60 HB3 0.02 -0.01 0.01 -0.04 1.41 1.39 1v62A9 LEU 61 H 0.04 0.15 -0.07 -0.55 8.37 7.95 1v62A9 LEU 61 HA 0.06 0.20 0.84 -0.75 4.35 4.70 1v62A9 LEU 61 HB2 0.01 -0.07 -0.11 -0.04 1.64 1.43 1v62A9 LEU 61 HB3 0.02 -0.02 -0.06 -0.04 1.64 1.54 1v62A9 LEU 61 HG 0.02 -0.07 -0.25 -0.04 1.64 1.30 1v62A9 LEU 61 HD13 0.01 -0.03 -0.09 -0.04 0.93 0.77 1v62A9 LEU 61 HD23 0.02 0.07 -0.16 -0.04 0.89 0.77 1v62A9 HIS 62 H 0.10 0.15 0.04 -0.55 8.41 8.15 1v62A9 HIS 62 HA -0.01 0.23 0.77 -0.75 4.63 4.86 1v62A9 HIS 62 HB2 -0.01 -0.02 -0.21 -0.04 3.26 2.98 1v62A9 HIS 62 HB3 -0.02 0.02 -0.28 -0.04 3.20 2.88 1v62A9 HIS 62 HD2 -0.01 0.10 -0.30 -0.04 6.97 6.71 1v62A9 HIS 62 HE1 -0.01 -0.04 -0.01 -0.04 7.75 7.65 1v62A9 PRO 63 HA -0.02 -0.00 0.17 -0.51 4.44 4.08 1v62A9 PRO 63 HB2 -0.03 0.10 0.13 -0.04 2.28 2.45 1v62A9 PRO 63 HB3 -0.05 -0.04 0.02 -0.04 2.02 1.91 1v62A9 PRO 63 HG2 -0.04 0.05 0.14 -0.04 2.03 2.14 1v62A9 PRO 63 HG3 -0.11 0.01 0.10 -0.04 2.03 1.99 1v62A9 PRO 63 HD2 -0.37 0.14 0.13 -0.04 3.68 3.54 1v62A9 PRO 63 HD3 -0.24 0.09 0.09 -0.04 3.65 3.54 1v62A9 GLY 64 H -0.03 0.02 0.38 -0.55 8.43 8.25 1v62A9 GLY 64 HA2 -0.07 0.03 0.33 -0.51 4.01 3.79 1v62A9 GLY 64 HA3 -0.03 0.20 0.93 -0.51 4.01 4.60 1v62A9 ASP 65 H -0.08 -0.06 0.34 -0.55 8.40 8.06 1v62A9 ASP 65 HA -0.14 0.26 0.95 -0.75 4.63 4.94 1v62A9 ASP 65 HB2 -0.01 -0.02 0.13 -0.04 2.71 2.77 1v62A9 ASP 65 HB3 -0.01 -0.01 0.04 -0.04 2.70 2.67 1v62A9 HIS 66 H 0.00 0.23 0.16 -0.55 8.41 8.25 1v62A9 HIS 66 HA 0.01 0.16 0.88 -0.75 4.63 4.93 1v62A9 HIS 66 HB2 0.00 -0.02 0.18 -0.04 3.26 3.39 1v62A9 HIS 66 HB3 0.00 0.05 -0.03 -0.04 3.20 3.18 1v62A9 HIS 66 HD2 0.00 0.03 -0.01 -0.04 6.97 6.94 1v62A9 HIS 66 HE1 0.00 0.01 -0.08 -0.04 7.75 7.64 1v62A9 ILE 67 H 0.05 0.31 0.14 -0.55 8.25 8.21 1v62A9 ILE 67 HA 0.04 0.10 0.77 -0.75 4.18 4.33 1v62A9 ILE 67 HB 0.03 0.11 0.19 -0.04 1.89 2.18 1v62A9 ILE 67 HG12 0.02 -0.02 -0.08 -0.04 1.49 1.36 1v62A9 ILE 67 HG13 0.01 -0.07 0.03 -0.04 1.21 1.15 1v62A9 ILE 67 HG23 0.02 -0.04 -0.07 -0.04 0.93 0.80 1v62A9 ILE 67 HD13 0.01 0.02 -0.11 -0.04 0.88 0.76 1v62A9 LEU 68 H 0.03 0.60 0.41 -0.55 8.37 8.86 1v62A9 LEU 68 HA 0.03 0.14 0.81 -0.75 4.35 4.57 1v62A9 LEU 68 HB2 0.02 0.03 -0.03 -0.04 1.64 1.62 1v62A9 LEU 68 HB3 0.01 -0.04 0.03 -0.04 1.64 1.60 1v62A9 LEU 68 HG 0.04 0.06 -0.14 -0.04 1.64 1.56 1v62A9 LEU 68 HD13 0.01 0.00 -0.07 -0.04 0.93 0.83 1v62A9 LEU 68 HD23 0.02 -0.00 -0.19 -0.04 0.89 0.68 1v62A9 SER 69 H 0.02 0.49 0.32 -0.55 8.46 8.75 1v62A9 SER 69 HA 0.02 0.19 0.63 -0.75 4.49 4.57 1v62A9 SER 69 HB2 0.01 -0.10 -0.22 -0.04 3.95 3.59 1v62A9 SER 69 HB3 0.01 0.01 -0.17 -0.04 3.93 3.75 1v62A9 ILE 70 H 0.01 0.85 0.26 -0.55 8.25 8.82 1v62A9 ILE 70 HA 0.01 0.15 0.97 -0.75 4.18 4.55 1v62A9 ILE 70 HB 0.01 0.02 0.08 -0.04 1.89 1.96 1v62A9 ILE 70 HG12 0.01 0.05 -0.07 -0.04 1.49 1.44 1v62A9 ILE 70 HG13 0.01 -0.11 -0.63 -0.04 1.21 0.44 1v62A9 ILE 70 HG23 0.01 0.00 -0.13 -0.04 0.93 0.77 1v62A9 ILE 70 HD13 0.01 0.02 -0.05 -0.04 0.88 0.82 1v62A9 ASP 71 H 0.01 0.83 0.31 -0.55 8.40 8.99 1v62A9 ASP 71 HA 0.01 -0.02 0.41 -0.75 4.63 4.28 1v62A9 ASP 71 HB2 0.01 -0.03 -0.20 -0.04 2.71 2.45 1v62A9 ASP 71 HB3 0.01 0.12 0.22 -0.04 2.70 3.01 1v62A9 GLY 72 H 0.01 0.05 -0.35 -0.55 8.43 7.60 1v62A9 GLY 72 HA2 0.01 -0.01 0.21 -0.51 4.01 3.71 1v62A9 GLY 72 HA3 0.01 0.19 0.62 -0.51 4.01 4.32 1v62A9 THR 73 H 0.01 0.37 -0.48 -0.55 8.28 7.63 1v62A9 THR 73 HA 0.01 0.14 0.85 -0.75 4.39 4.64 1v62A9 THR 73 HB 0.01 0.00 0.11 -0.04 4.32 4.40 1v62A9 THR 73 HG23 0.01 0.02 -0.00 -0.04 1.22 1.20 1v62A9 SER 74 H 0.01 0.16 0.19 -0.55 8.46 8.27 1v62A9 SER 74 HA 0.01 0.16 0.65 -0.75 4.49 4.56 1v62A9 SER 74 HB2 0.02 0.01 0.20 -0.04 3.95 4.13 1v62A9 SER 74 HB3 0.02 -0.07 0.09 -0.04 3.93 3.92 1v62A9 MET 75 H 0.02 0.85 0.23 -0.55 8.47 9.02 1v62A9 MET 75 HA 0.03 0.12 0.65 -0.75 4.52 4.57 1v62A9 MET 75 HB2 0.03 0.13 -0.16 -0.04 2.15 2.11 1v62A9 MET 75 HB3 0.03 -0.08 0.16 -0.04 2.03 2.10 1v62A9 MET 75 HG2 0.02 -0.06 -0.39 -0.04 2.63 2.16 1v62A9 MET 75 HG3 0.02 0.00 -0.27 -0.04 2.56 2.28 1v62A9 MET 75 HE3 0.01 0.01 -0.31 -0.04 2.10 1.77 1v62A9 GLU 76 H 0.03 0.14 -0.57 -0.55 8.60 7.65 1v62A9 GLU 76 HA 0.03 0.12 0.80 -0.75 4.29 4.48 1v62A9 GLU 76 HB2 0.02 -0.02 0.07 -0.04 2.09 2.12 1v62A9 GLU 76 HB3 0.05 0.03 0.07 -0.04 1.99 2.09 1v62A9 GLU 76 HG2 0.02 0.01 -0.03 -0.04 2.34 2.30 1v62A9 GLU 76 HG3 0.00 0.00 0.07 -0.04 2.34 2.37 1v62A9 HIS 77 H 0.05 0.25 0.25 -0.55 8.41 8.41 1v62A9 HIS 77 HA 0.01 0.00 0.40 -0.75 4.63 4.29 1v62A9 HIS 77 HB2 0.00 -0.06 -0.27 -0.04 3.26 2.90 1v62A9 HIS 77 HB3 0.00 0.09 0.23 -0.04 3.20 3.48 1v62A9 HIS 77 HD2 0.00 0.02 0.07 -0.04 6.97 7.02 1v62A9 HIS 77 HE1 0.00 0.01 0.03 -0.04 7.75 7.75 1v62A9 CYS 78 H 0.08 0.09 -0.47 -0.55 8.50 7.65 1v62A9 CYS 78 HA 0.03 0.17 0.59 -0.75 4.58 4.61 1v62A9 CYS 78 HB2 0.04 -0.02 -0.19 -0.04 2.97 2.75 1v62A9 CYS 78 HB3 0.03 0.04 -0.06 -0.04 2.97 2.94 1v62A9 SER 79 H 0.02 0.09 0.11 -0.55 8.46 8.13 1v62A9 SER 79 HA 0.03 0.30 0.84 -0.75 4.49 4.90 1v62A9 SER 79 HB2 0.01 -0.13 0.06 -0.04 3.95 3.84 1v62A9 SER 79 HB3 0.01 -0.09 0.16 -0.04 3.93 3.96 1v62A9 LEU 80 H 0.01 0.21 0.13 -0.55 8.37 8.17 1v62A9 LEU 80 HA 0.01 0.17 0.45 -0.75 4.35 4.23 1v62A9 LEU 80 HB2 0.01 0.03 0.13 -0.04 1.64 1.77 1v62A9 LEU 80 HB3 0.01 0.05 0.00 -0.04 1.64 1.66 1v62A9 LEU 80 HG 0.01 -0.04 -0.09 -0.04 1.64 1.48 1v62A9 LEU 80 HD13 0.01 0.01 0.01 -0.04 0.93 0.91 1v62A9 LEU 80 HD23 0.00 -0.01 -0.17 -0.04 0.89 0.67 1v62A9 LEU 81 H 0.01 0.11 0.02 -0.55 8.37 7.96 1v62A9 LEU 81 HA 0.00 0.14 0.38 -0.75 4.35 4.12 1v62A9 LEU 81 HB2 0.00 -0.06 0.10 -0.04 1.64 1.64 1v62A9 LEU 81 HB3 0.00 0.10 -0.05 -0.04 1.64 1.65 1v62A9 LEU 81 HG 0.00 -0.05 0.04 -0.04 1.64 1.59 1v62A9 LEU 81 HD13 0.00 0.02 0.01 -0.04 0.93 0.92 1v62A9 LEU 81 HD23 0.00 0.03 -0.00 -0.04 0.89 0.87 1v62A9 GLU 82 H 0.01 0.01 -0.30 -0.55 8.60 7.78 1v62A9 GLU 82 HA 0.00 0.13 0.36 -0.75 4.29 4.03 1v62A9 GLU 82 HB2 0.00 -0.07 0.07 -0.04 2.09 2.05 1v62A9 GLU 82 HB3 0.01 0.06 -0.03 -0.04 1.99 1.99 1v62A9 GLU 82 HG2 0.00 0.07 -0.04 -0.04 2.34 2.33 1v62A9 GLU 82 HG3 0.00 0.02 0.03 -0.04 2.34 2.35 1v62A9 ALA 83 H 0.01 0.27 -0.37 -0.55 8.40 7.77 1v62A9 ALA 83 HA 0.01 0.08 0.38 -0.75 4.34 4.06 1v62A9 ALA 83 HB3 0.01 0.03 0.06 -0.04 1.41 1.47 1v62A9 THR 84 H 0.01 0.48 -0.24 -0.55 8.28 7.98 1v62A9 THR 84 HA 0.00 0.04 0.53 -0.75 4.39 4.21 1v62A9 THR 84 HB 0.00 0.05 0.08 -0.04 4.32 4.41 1v62A9 THR 84 HG23 0.00 -0.01 0.03 -0.04 1.22 1.20 1v62A9 LYS 85 H 0.00 0.51 -0.18 -0.55 8.42 8.20 1v62A9 LYS 85 HA 0.00 0.02 0.40 -0.75 4.32 4.00 1v62A9 LYS 85 HB2 0.00 0.06 0.19 -0.04 1.87 2.08 1v62A9 LYS 85 HB3 0.00 -0.01 -0.02 -0.04 1.79 1.72 1v62A9 LYS 85 HG2 0.00 -0.02 0.02 -0.04 1.46 1.42 1v62A9 LYS 85 HG3 0.00 0.10 0.01 -0.04 1.46 1.53 1v62A9 LYS 85 HD2 0.00 -0.08 -0.14 -0.04 1.69 1.43 1v62A9 LYS 85 HD3 0.00 0.02 -0.04 -0.04 1.68 1.62 1v62A9 LYS 85 HE2 0.00 0.02 -0.04 -0.04 2.99 2.93 1v62A9 LYS 85 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 1v62A9 LEU 86 H 0.00 0.32 -0.44 -0.55 8.37 7.70 1v62A9 LEU 86 HA 0.00 0.09 0.40 -0.75 4.35 4.08 1v62A9 LEU 86 HB2 0.01 0.10 0.07 -0.04 1.64 1.77 1v62A9 LEU 86 HB3 0.01 -0.02 -0.10 -0.04 1.64 1.48 1v62A9 LEU 86 HG 0.01 0.16 0.09 -0.04 1.64 1.86 1v62A9 LEU 86 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 1v62A9 LEU 86 HD23 0.01 0.02 0.03 -0.04 0.89 0.91 1v62A9 LEU 87 H 0.00 0.27 -0.23 -0.55 8.37 7.87 1v62A9 LEU 87 HA 0.00 -0.00 0.28 -0.75 4.35 3.87 1v62A9 LEU 87 HB2 0.00 0.16 0.08 -0.04 1.64 1.84 1v62A9 LEU 87 HB3 0.00 -0.12 0.05 -0.04 1.64 1.53 1v62A9 LEU 87 HG 0.00 0.15 0.08 -0.04 1.64 1.84 1v62A9 LEU 87 HD13 0.00 -0.03 -0.02 -0.04 0.93 0.84 1v62A9 LEU 87 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.77 1v62A9 ALA 88 H 0.00 0.23 -0.61 -0.55 8.40 7.48 1v62A9 ALA 88 HA 0.00 0.01 0.49 -0.75 4.34 4.09 1v62A9 ALA 88 HB3 0.00 0.02 0.05 -0.04 1.41 1.44 1v62A9 SER 89 H 0.00 0.33 -0.29 -0.55 8.46 7.96 1v62A9 SER 89 HA 0.00 0.08 0.64 -0.75 4.49 4.46 1v62A9 SER 89 HB2 0.00 0.08 0.25 -0.04 3.95 4.24 1v62A9 SER 89 HB3 0.00 -0.07 0.21 -0.04 3.93 4.03 1v62A9 ILE 90 H 0.00 0.52 -0.04 -0.55 8.25 8.18 1v62A9 ILE 90 HA 0.00 0.13 0.85 -0.75 4.18 4.42 1v62A9 ILE 90 HB 0.00 0.09 -0.14 -0.04 1.89 1.81 1v62A9 ILE 90 HG12 0.00 0.08 -0.70 -0.04 1.49 0.84 1v62A9 ILE 90 HG13 0.00 -0.09 -0.10 -0.04 1.21 0.99 1v62A9 ILE 90 HG23 0.00 -0.06 -0.29 -0.04 0.93 0.54 1v62A9 ILE 90 HD13 0.00 0.03 -0.04 -0.04 0.88 0.83 1v62A9 SER 91 H 0.00 0.06 0.15 -0.55 8.46 8.13 1v62A9 SER 91 HA 0.00 0.23 0.96 -0.75 4.49 4.93 1v62A9 SER 91 HB2 0.00 0.05 0.02 -0.04 3.95 3.98 1v62A9 SER 91 HB3 0.00 -0.05 0.12 -0.04 3.93 3.96 1v62A9 GLU 92 H 0.00 -0.04 0.09 -0.55 8.60 8.10 1v62A9 GLU 92 HA 0.00 0.19 0.42 -0.75 4.29 4.15 1v62A9 GLU 92 HB2 0.00 0.09 -0.25 -0.04 2.09 1.88 1v62A9 GLU 92 HB3 0.00 -0.09 0.05 -0.04 1.99 1.91 1v62A9 GLU 92 HG2 0.00 -0.05 -0.10 -0.04 2.34 2.15 1v62A9 GLU 92 HG3 0.00 0.15 0.06 -0.04 2.34 2.50 1v62A9 LYS 93 H 0.00 0.10 0.19 -0.55 8.42 8.15 1v62A9 LYS 93 HA 0.00 0.40 1.01 -0.75 4.32 4.98 1v62A9 LYS 93 HB2 0.00 -0.01 -0.09 -0.04 1.87 1.73 1v62A9 LYS 93 HB3 0.00 0.05 -0.07 -0.04 1.79 1.73 1v62A9 LYS 93 HG2 0.00 0.02 0.04 -0.04 1.46 1.49 1v62A9 LYS 93 HG3 0.00 -0.07 0.17 -0.04 1.46 1.52 1v62A9 LYS 93 HD2 0.00 -0.03 -0.12 -0.04 1.69 1.51 1v62A9 LYS 93 HD3 0.00 0.04 -0.08 -0.04 1.68 1.60 1v62A9 LYS 93 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 1v62A9 LYS 93 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 1v62A9 VAL 94 H 0.00 0.37 0.30 -0.55 8.24 8.37 1v62A9 VAL 94 HA 0.00 0.17 0.88 -0.75 4.13 4.43 1v62A9 VAL 94 HB 0.00 0.08 0.04 -0.04 2.12 2.20 1v62A9 VAL 94 HG13 0.01 0.02 0.16 -0.04 0.97 1.11 1v62A9 VAL 94 HG23 0.00 0.00 -0.15 -0.04 0.95 0.76 1v62A9 ARG 95 H 0.01 0.22 0.12 -0.55 8.46 8.25 1v62A9 ARG 95 HA 0.01 0.18 0.54 -0.75 4.34 4.31 1v62A9 ARG 95 HB2 0.01 -0.05 0.23 -0.04 1.90 2.04 1v62A9 ARG 95 HB3 0.01 -0.01 0.03 -0.04 1.80 1.79 1v62A9 ARG 95 HG2 0.00 0.05 -0.09 -0.04 1.67 1.60 1v62A9 ARG 95 HG3 0.00 0.00 -0.15 -0.04 1.67 1.49 1v62A9 ARG 95 HD2 0.00 0.04 -0.03 -0.04 3.22 3.19 1v62A9 ARG 95 HD3 0.00 -0.03 -0.03 -0.04 3.22 3.12 1v62A9 LEU 96 H 0.01 0.55 0.01 -0.55 8.37 8.39 1v62A9 LEU 96 HA 0.01 0.04 0.79 -0.75 4.35 4.43 1v62A9 LEU 96 HB2 0.01 0.32 0.21 -0.04 1.64 2.14 1v62A9 LEU 96 HB3 0.01 -0.01 -0.01 -0.04 1.64 1.60 1v62A9 LEU 96 HG 0.01 -0.08 -0.14 -0.04 1.64 1.39 1v62A9 LEU 96 HD13 0.01 -0.00 -0.05 -0.04 0.93 0.85 1v62A9 LEU 96 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.79 1v62A9 GLU 97 H 0.01 0.50 0.37 -0.55 8.60 8.94 1v62A9 GLU 97 HA 0.01 0.33 0.86 -0.75 4.29 4.74 1v62A9 GLU 97 HB2 0.01 -0.07 -0.06 -0.04 2.09 1.93 1v62A9 GLU 97 HB3 0.02 -0.28 0.23 -0.04 1.99 1.91 1v62A9 GLU 97 HG2 0.01 -0.04 -0.16 -0.04 2.34 2.11 1v62A9 GLU 97 HG3 0.01 0.14 -0.23 -0.04 2.34 2.22 1v62A9 ILE 98 H 0.02 0.57 0.39 -0.55 8.25 8.67 1v62A9 ILE 98 HA 0.03 0.06 0.97 -0.75 4.18 4.49 1v62A9 ILE 98 HB 0.02 0.05 0.02 -0.04 1.89 1.94 1v62A9 ILE 98 HG12 0.02 -0.08 -0.14 -0.04 1.49 1.25 1v62A9 ILE 98 HG13 0.02 -0.05 -0.32 -0.04 1.21 0.82 1v62A9 ILE 98 HG23 0.03 0.05 -0.01 -0.04 0.93 0.96 1v62A9 ILE 98 HD13 0.02 0.01 -0.00 -0.04 0.88 0.86 1v62A9 LEU 99 H 0.06 0.49 0.33 -0.55 8.37 8.71 1v62A9 LEU 99 HA 0.03 0.05 0.62 -0.75 4.35 4.29 1v62A9 LEU 99 HB2 0.06 -0.00 0.10 -0.04 1.64 1.76 1v62A9 LEU 99 HB3 0.12 -0.12 0.19 -0.04 1.64 1.79 1v62A9 LEU 99 HG 0.03 0.16 -0.18 -0.04 1.64 1.61 1v62A9 LEU 99 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 1v62A9 LEU 99 HD23 0.01 -0.02 -0.07 -0.04 0.89 0.76 1v62A9 PRO 100 HA 0.01 0.08 0.38 -0.51 4.44 4.40 1v62A9 PRO 100 HB2 0.01 -0.03 0.22 -0.04 2.28 2.43 1v62A9 PRO 100 HB3 0.01 0.05 0.10 -0.04 2.02 2.13 1v62A9 PRO 100 HG2 0.00 0.05 0.11 -0.04 2.03 2.15 1v62A9 PRO 100 HG3 0.01 0.10 0.14 -0.04 2.03 2.24 1v62A9 PRO 100 HD2 0.01 0.05 0.16 -0.04 3.68 3.86 1v62A9 PRO 100 HD3 0.01 0.01 0.33 -0.04 3.65 3.96 1v62A9 VAL 101 H 0.01 0.28 0.43 -0.55 8.24 8.42 1v62A9 VAL 101 HA 0.02 0.20 0.93 -0.75 4.13 4.53 1v62A9 VAL 101 HB 0.02 -0.12 0.13 -0.04 2.12 2.10 1v62A9 VAL 101 HG13 0.09 -0.04 -0.07 -0.04 0.97 0.91 1v62A9 VAL 101 HG23 0.01 0.03 0.13 -0.04 0.95 1.07 1v62A9 PRO 102 HA -0.01 0.12 0.33 -0.51 4.44 4.37 1v62A9 PRO 102 HB2 -0.01 0.04 -0.05 -0.04 2.28 2.22 1v62A9 PRO 102 HB3 -0.00 0.03 0.08 -0.04 2.02 2.08 1v62A9 PRO 102 HG2 -0.00 0.02 0.07 -0.04 2.03 2.07 1v62A9 PRO 102 HG3 0.00 0.05 0.07 -0.04 2.03 2.11 1v62A9 PRO 102 HD2 0.02 0.08 0.25 -0.04 3.68 3.98 1v62A9 PRO 102 HD3 0.01 0.19 0.19 -0.04 3.65 4.01 1v62A9 GLN 103 H -0.02 0.07 -0.21 -0.55 8.47 7.76 1v62A9 GLN 103 HA -0.09 0.08 0.38 -0.75 4.36 3.97 1v62A9 GLN 103 HB2 -0.06 -0.03 -0.05 -0.04 2.15 1.97 1v62A9 GLN 103 HB3 -0.17 0.03 -0.04 -0.04 2.02 1.80 1v62A9 GLN 103 HG2 -0.04 0.02 -0.02 -0.04 2.40 2.32 1v62A9 GLN 103 HG3 -0.02 -0.08 0.02 -0.04 2.39 2.27 1v62A9 GLN 103 HE21 -0.01 -0.10 -0.02 -0.04 6.97 6.80 1v62A9 GLN 103 HE22 -0.02 0.33 -0.03 -0.04 7.69 7.94 1v62A9 SER 104 H -0.04 0.14 -0.46 -0.55 8.46 7.56 1v62A9 SER 104 HA -0.06 0.15 0.74 -0.75 4.49 4.57 1v62A9 SER 104 HB2 -0.03 -0.13 -0.09 -0.04 3.95 3.66 1v62A9 SER 104 HB3 -0.01 -0.02 -0.09 -0.04 3.93 3.76 1v62A9 GLN 105 H -0.02 0.19 -0.00 -0.55 8.47 8.09 1v62A9 GLN 105 HA -0.01 0.12 0.61 -0.75 4.36 4.33 1v62A9 GLN 105 HB2 -0.01 -0.01 0.02 -0.04 2.15 2.11 1v62A9 GLN 105 HB3 -0.01 -0.04 0.13 -0.04 2.02 2.06 1v62A9 GLN 105 HG2 -0.01 0.15 -0.16 -0.04 2.40 2.35 1v62A9 GLN 105 HG3 -0.02 -0.08 -0.71 -0.04 2.39 1.54 1v62A9 GLN 105 HE21 -0.00 0.01 -0.14 -0.04 6.97 6.80 1v62A9 GLN 105 HE22 -0.01 -0.05 -0.08 -0.04 7.69 7.51 1v62A9 ARG 106 H -0.01 0.17 -0.10 -0.55 8.46 7.97 1v62A9 ARG 106 HA -0.00 0.18 0.73 -0.75 4.34 4.49 1v62A9 ARG 106 HB2 -0.01 0.03 0.06 -0.04 1.90 1.94 1v62A9 ARG 106 HB3 -0.00 -0.06 -0.03 -0.04 1.80 1.67 1v62A9 ARG 106 HG2 -0.00 0.01 -0.04 -0.04 1.67 1.59 1v62A9 ARG 106 HG3 -0.01 0.25 -0.08 -0.04 1.67 1.79 1v62A9 ARG 106 HD2 -0.01 0.04 -0.34 -0.04 3.22 2.87 1v62A9 ARG 106 HD3 -0.02 -0.07 -0.15 -0.04 3.22 2.94 1v62A9 PRO 107 HA 0.01 0.02 0.33 -0.51 4.44 4.29 1v62A9 PRO 107 HB2 0.00 -0.05 0.16 -0.04 2.28 2.35 1v62A9 PRO 107 HB3 0.00 0.29 0.21 -0.04 2.02 2.48 1v62A9 PRO 107 HG2 0.00 0.06 0.08 -0.04 2.03 2.13 1v62A9 PRO 107 HG3 0.00 -0.03 0.04 -0.04 2.03 2.00 1v62A9 PRO 107 HD2 0.00 0.11 0.12 -0.04 3.68 3.87 1v62A9 PRO 107 HD3 0.00 0.15 -0.09 -0.04 3.65 3.67 1v62A9 LEU 108 H 0.00 0.11 -0.18 -0.55 8.37 7.76 1v62A9 LEU 108 HA 0.01 0.12 0.44 -0.75 4.35 4.16 1v62A9 LEU 108 HB2 0.00 -0.02 0.08 -0.04 1.64 1.66 1v62A9 LEU 108 HB3 0.01 0.24 0.05 -0.04 1.64 1.90 1v62A9 LEU 108 HG 0.00 -0.00 0.13 -0.04 1.64 1.73 1v62A9 LEU 108 HD13 0.00 -0.01 0.01 -0.04 0.93 0.90 1v62A9 LEU 108 HD23 0.00 0.00 -0.13 -0.04 0.89 0.73 1v62A9 ARG 109 H 0.00 0.22 -0.09 -0.55 8.46 8.04 1v62A9 ARG 109 HA 0.00 0.19 0.71 -0.75 4.34 4.49 1v62A9 ARG 109 HB2 0.00 -0.05 -0.02 -0.04 1.90 1.79 1v62A9 ARG 109 HB3 0.00 0.01 0.20 -0.04 1.80 1.97 1v62A9 ARG 109 HG2 0.00 0.14 -0.10 -0.04 1.67 1.67 1v62A9 ARG 109 HG3 0.00 -0.02 -0.03 -0.04 1.67 1.57 1v62A9 ARG 109 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.15 1v62A9 ARG 109 HD3 0.00 0.05 0.03 -0.04 3.22 3.26 1v62A9 PRO 110 HA 0.00 0.12 0.46 -0.51 4.44 4.51 1v62A9 PRO 110 HB2 0.00 0.02 0.17 -0.04 2.28 2.43 1v62A9 PRO 110 HB3 0.01 0.06 0.11 -0.04 2.02 2.15 1v62A9 PRO 110 HG2 0.00 0.03 0.07 -0.04 2.03 2.09 1v62A9 PRO 110 HG3 0.00 0.02 0.04 -0.04 2.03 2.06 1v62A9 PRO 110 HD2 0.00 0.16 -0.14 -0.04 3.68 3.66 1v62A9 PRO 110 HD3 0.00 0.02 -0.11 -0.04 3.65 3.53 1v62A9 SER 111 H 0.00 0.57 0.35 -0.55 8.46 8.84 1v62A9 SER 111 HA 0.00 0.09 0.61 -0.75 4.49 4.44 1v62A9 SER 111 HB2 0.00 0.03 -0.19 -0.04 3.95 3.75 1v62A9 SER 111 HB3 0.00 -0.04 -0.06 -0.04 3.93 3.79 1v62A9 SER 112 H 0.00 0.05 0.06 -0.55 8.46 8.02 1v62A9 SER 112 HA 0.00 0.14 0.58 -0.75 4.49 4.46 1v62A9 SER 112 HB2 0.00 -0.05 -0.14 -0.04 3.95 3.72 1v62A9 SER 112 HB3 0.00 -0.01 -0.05 -0.04 3.93 3.83 1v62A9 GLY 113 H 0.00 0.07 -0.03 -0.55 8.43 7.92 1v62A9 GLY 113 HA2 0.00 0.08 0.45 -0.51 4.01 4.03 1v62A9 GLY 113 HA3 0.00 0.09 0.40 -0.51 4.01 3.98 1v62A9 PRO 114 HA 0.00 0.05 0.48 -0.51 4.44 4.46 1v62A9 PRO 114 HB2 0.00 0.02 0.05 -0.04 2.28 2.30 1v62A9 PRO 114 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 1v62A9 PRO 114 HG2 0.00 0.04 0.16 -0.04 2.03 2.19 1v62A9 PRO 114 HG3 0.00 0.05 0.09 -0.04 2.03 2.13 1v62A9 PRO 114 HD2 0.00 0.08 0.13 -0.04 3.68 3.85 1v62A9 PRO 114 HD3 0.00 0.14 0.14 -0.04 3.65 3.90 1v62A9 SER 115 H 0.00 0.21 0.16 -0.55 8.46 8.29 1v62A9 SER 115 HA 0.00 0.15 0.85 -0.75 4.49 4.74 1v62A9 SER 115 HB2 0.00 0.05 0.06 -0.04 3.95 4.02 1v62A9 SER 115 HB3 0.00 0.01 -0.07 -0.04 3.93 3.83 1v62A9 SER 116 H 0.00 0.15 0.04 -0.55 8.46 8.11 1v62A9 SER 116 HA 0.00 0.23 0.87 -0.75 4.49 4.84 1v62A9 SER 116 HB2 0.00 -0.06 0.14 -0.04 3.95 3.98 1v62A9 SER 116 HB3 0.00 0.00 -0.02 -0.04 3.93 3.88 1v62A9 GLY 117 H 0.00 0.12 0.06 -0.55 8.43 8.06 1v62A9 GLY 117 HA2 0.00 0.25 0.63 -0.51 4.01 4.38 1v62A9 GLY 117 HA3 0.00 0.08 0.14 -0.51 4.01 3.72