============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 22 1.000 -10.132 -10.410 4.350 -99.200 -91.000 TYR 34 0.840 1.466 -4.912 -8.500 -99.200 -91.000 TRP 39 1.040 -3.670 -5.627 -0.099 -99.200 -91.000 TRP6 39 1.020 -3.098 -5.954 -2.364 -99.200 -91.000 HIS 40 0.900 -9.329 0.431 2.800 -99.200 -91.000 PHE 44 1.000 0.998 -2.556 -0.481 -99.200 -91.000 PHE 58 1.000 3.541 -1.878 -3.866 -99.200 -91.000 PHE 59 1.000 11.307 -1.882 -4.944 -99.200 -91.000 PHE 65 1.000 1.969 -7.591 -2.393 -99.200 -91.000 TYR 66 0.840 10.255 -9.272 0.679 -99.200 -91.000 HIS 71 0.900 14.028 -3.094 -4.225 -99.200 -91.000 PHE 75 1.000 15.129 -8.788 -3.693 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x63A1 GLY 1 HA2 0.02 -0.01 0.20 -0.51 4.01 3.70 1x63A1 GLY 1 HA3 0.02 -0.02 0.14 -0.51 4.01 3.64 1x63A1 SER 2 H 0.02 0.20 0.00 -0.55 8.46 8.13 1x63A1 SER 2 HA 0.01 0.14 0.81 -0.75 4.49 4.70 1x63A1 SER 2 HB2 0.03 -0.03 0.02 -0.04 3.95 3.93 1x63A1 SER 2 HB3 0.01 -0.00 -0.08 -0.04 3.93 3.82 1x63A1 SER 3 H 0.00 0.22 0.01 -0.55 8.46 8.14 1x63A1 SER 3 HA 0.00 0.06 0.62 -0.75 4.49 4.42 1x63A1 SER 3 HB2 0.00 0.03 0.08 -0.04 3.95 4.03 1x63A1 SER 3 HB3 -0.00 0.02 0.22 -0.04 3.93 4.13 1x63A1 GLY 4 H 0.00 0.29 0.13 -0.55 8.43 8.30 1x63A1 GLY 4 HA2 -0.01 0.01 0.33 -0.51 4.01 3.84 1x63A1 GLY 4 HA3 -0.02 0.12 0.42 -0.51 4.01 4.02 1x63A1 SER 5 H 0.00 0.11 0.09 -0.55 8.46 8.12 1x63A1 SER 5 HA 0.01 0.28 0.80 -0.75 4.49 4.82 1x63A1 SER 5 HB2 0.01 -0.03 0.17 -0.04 3.95 4.06 1x63A1 SER 5 HB3 0.02 0.02 0.18 -0.04 3.93 4.11 1x63A1 SER 6 H -0.01 0.18 -0.52 -0.55 8.46 7.56 1x63A1 SER 6 HA 0.00 0.05 0.61 -0.75 4.49 4.40 1x63A1 SER 6 HB2 -0.01 0.07 -0.02 -0.04 3.95 3.95 1x63A1 SER 6 HB3 -0.00 -0.02 -0.10 -0.04 3.93 3.76 1x63A1 GLY 7 H 0.00 0.08 0.12 -0.55 8.43 8.08 1x63A1 GLY 7 HA2 0.00 0.13 0.35 -0.51 4.01 3.98 1x63A1 GLY 7 HA3 0.00 -0.07 0.40 -0.51 4.01 3.83 1x63A1 LYS 8 H -0.00 0.05 0.09 -0.55 8.42 8.01 1x63A1 LYS 8 HA -0.00 -0.00 0.32 -0.75 4.32 3.88 1x63A1 LYS 8 HB2 -0.01 0.22 -0.33 -0.04 1.87 1.71 1x63A1 LYS 8 HB3 -0.01 0.02 0.18 -0.04 1.79 1.95 1x63A1 LYS 8 HG2 -0.01 0.02 -0.04 -0.04 1.46 1.39 1x63A1 LYS 8 HG3 -0.00 -0.02 0.02 -0.04 1.46 1.41 1x63A1 LYS 8 HD2 -0.00 -0.16 -0.22 -0.04 1.69 1.27 1x63A1 LYS 8 HD3 -0.01 0.12 -0.41 -0.04 1.68 1.34 1x63A1 LYS 8 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.92 1x63A1 LYS 8 HE3 -0.00 -0.05 -0.06 -0.04 2.99 2.84 1x63A1 CYS 9 H -0.00 -0.11 -0.25 -0.55 8.50 7.59 1x63A1 CYS 9 HA -0.00 0.09 0.23 -0.75 4.58 4.14 1x63A1 CYS 9 HB2 -0.00 0.00 0.08 -0.04 2.97 3.01 1x63A1 CYS 9 HB3 0.00 -0.04 0.04 -0.04 2.97 2.93 1x63A1 THR 10 H -0.00 0.06 0.10 -0.55 8.28 7.89 1x63A1 THR 10 HA -0.00 0.22 0.78 -0.75 4.39 4.63 1x63A1 THR 10 HB -0.00 0.07 0.06 -0.04 4.32 4.40 1x63A1 THR 10 HG23 -0.00 0.04 -0.14 -0.04 1.22 1.07 1x63A1 THR 11 H -0.00 0.14 0.14 -0.55 8.28 8.00 1x63A1 THR 11 HA -0.00 0.05 0.34 -0.75 4.39 4.02 1x63A1 THR 11 HB -0.00 -0.04 0.14 -0.04 4.32 4.38 1x63A1 THR 11 HG23 -0.00 0.00 -0.04 -0.04 1.22 1.13 1x63A1 ARG 12 H -0.00 0.15 -0.11 -0.55 8.46 7.94 1x63A1 ARG 12 HA -0.01 0.15 0.44 -0.75 4.34 4.17 1x63A1 ARG 12 HB2 -0.01 -0.02 0.02 -0.04 1.90 1.85 1x63A1 ARG 12 HB3 -0.00 0.19 -0.08 -0.04 1.80 1.86 1x63A1 ARG 12 HG2 -0.00 0.03 -0.15 -0.04 1.67 1.51 1x63A1 ARG 12 HG3 -0.00 -0.11 -0.13 -0.04 1.67 1.38 1x63A1 ARG 12 HD2 -0.01 -0.03 -0.56 -0.04 3.22 2.58 1x63A1 ARG 12 HD3 -0.01 0.03 -0.22 -0.04 3.22 2.98 1x63A1 GLU 13 H -0.01 0.26 0.12 -0.55 8.60 8.42 1x63A1 GLU 13 HA -0.01 0.13 0.86 -0.75 4.29 4.51 1x63A1 GLU 13 HB2 -0.02 0.05 0.06 -0.04 2.09 2.15 1x63A1 GLU 13 HB3 -0.01 0.05 -0.11 -0.04 1.99 1.88 1x63A1 GLU 13 HG2 -0.01 -0.01 0.04 -0.04 2.34 2.31 1x63A1 GLU 13 HG3 -0.02 -0.01 0.09 -0.04 2.34 2.37 1x63A1 ASP 14 H -0.01 0.19 0.04 -0.55 8.40 8.07 1x63A1 ASP 14 HA -0.01 0.23 0.88 -0.75 4.63 4.97 1x63A1 ASP 14 HB2 -0.01 0.02 0.18 -0.04 2.71 2.86 1x63A1 ASP 14 HB3 -0.01 0.00 -0.03 -0.04 2.70 2.62 1x63A1 SER 15 H -0.02 0.20 -0.32 -0.55 8.46 7.77 1x63A1 SER 15 HA -0.03 0.13 0.44 -0.75 4.49 4.28 1x63A1 SER 15 HB2 -0.01 0.03 -0.40 -0.04 3.95 3.52 1x63A1 SER 15 HB3 -0.02 -0.11 -0.16 -0.04 3.93 3.60 1x63A1 PRO 16 HA -0.09 0.05 0.43 -0.51 4.44 4.33 1x63A1 PRO 16 HB2 -0.14 0.01 -0.02 -0.04 2.28 2.09 1x63A1 PRO 16 HB3 -0.09 0.04 0.03 -0.04 2.02 1.96 1x63A1 PRO 16 HG2 -0.08 0.08 -0.03 -0.04 2.03 1.96 1x63A1 PRO 16 HG3 -0.06 0.01 -0.06 -0.04 2.03 1.87 1x63A1 PRO 16 HD2 -0.04 0.26 0.25 -0.04 3.68 4.11 1x63A1 PRO 16 HD3 -0.04 0.08 0.09 -0.04 3.65 3.74 1x63A1 LYS 17 H -0.09 0.18 0.24 -0.55 8.42 8.20 1x63A1 LYS 17 HA -0.08 -0.07 0.40 -0.75 4.32 3.82 1x63A1 LYS 17 HB2 -0.06 -0.00 0.10 -0.04 1.87 1.87 1x63A1 LYS 17 HB3 -0.04 0.14 -0.10 -0.04 1.79 1.75 1x63A1 LYS 17 HG2 -0.03 -0.02 -0.06 -0.04 1.46 1.31 1x63A1 LYS 17 HG3 -0.01 0.03 -0.01 -0.04 1.46 1.42 1x63A1 LYS 17 HD2 0.03 0.11 -0.21 -0.04 1.69 1.58 1x63A1 LYS 17 HD3 0.01 -0.16 -0.23 -0.04 1.68 1.26 1x63A1 LYS 17 HE2 0.03 -0.03 0.01 -0.04 2.99 2.95 1x63A1 LYS 17 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.91 1x63A1 CYS 18 H -0.10 0.17 -0.10 -0.55 8.50 7.91 1x63A1 CYS 18 HA -0.44 0.49 0.80 -0.75 4.58 4.68 1x63A1 CYS 18 HB2 -0.28 0.27 0.19 -0.04 2.97 3.10 1x63A1 CYS 18 HB3 -0.10 -0.38 0.15 -0.04 2.97 2.60 1x63A1 LYS 19 H -0.59 0.05 0.25 -0.55 8.42 7.57 1x63A1 LYS 19 HA -0.32 0.31 0.88 -0.75 4.32 4.44 1x63A1 LYS 19 HB2 -0.67 -0.02 -0.02 -0.04 1.87 1.12 1x63A1 LYS 19 HB3 -0.00 -0.01 -0.02 -0.04 1.79 1.71 1x63A1 LYS 19 HG2 0.00 0.06 0.02 -0.04 1.46 1.50 1x63A1 LYS 19 HG3 0.15 0.00 -0.03 -0.04 1.46 1.54 1x63A1 LYS 19 HD2 0.16 -0.02 -0.21 -0.04 1.69 1.58 1x63A1 LYS 19 HD3 0.04 0.04 0.05 -0.04 1.68 1.77 1x63A1 LYS 19 HE2 0.22 0.03 -0.02 -0.04 2.99 3.18 1x63A1 LYS 19 HE3 0.24 -0.02 -0.04 -0.04 2.99 3.13 1x63A1 GLY 20 H -0.17 -0.11 0.17 -0.55 8.43 7.78 1x63A1 GLY 20 HA2 -0.15 0.21 0.46 -0.51 4.01 4.02 1x63A1 GLY 20 HA3 0.00 -0.00 0.35 -0.51 4.01 3.85 1x63A1 CYS 21 H -0.13 -0.11 0.04 -0.55 8.50 7.75 1x63A1 CYS 21 HA 0.02 0.29 0.69 -0.75 4.58 4.84 1x63A1 CYS 21 HB2 0.05 0.09 0.04 -0.04 2.97 3.11 1x63A1 CYS 21 HB3 0.03 0.01 0.03 -0.04 2.97 2.99 1x63A1 PHE 22 H -0.34 -0.21 -0.48 -0.55 8.34 6.76 1x63A1 PHE 22 HA -0.03 0.32 0.08 -0.75 4.62 4.24 1x63A1 PHE 22 HB2 0.01 0.23 0.17 -0.04 3.15 3.52 1x63A1 PHE 22 HB3 -0.00 -0.02 0.13 -0.04 3.06 3.12 1x63A1 PHE 22 HD2 0.01 0.05 -0.23 -0.04 7.28 7.06 1x63A1 PHE 22 HE2 0.03 -0.06 -0.01 -0.04 7.38 7.30 1x63A1 PHE 22 HZ 0.05 -0.08 0.00 -0.04 7.32 7.25 1x63A1 LYS 23 H 0.06 -0.10 -0.14 -0.55 8.42 7.69 1x63A1 LYS 23 HA 0.08 0.24 0.91 -0.75 4.32 4.80 1x63A1 LYS 23 HB2 0.15 -0.12 -0.02 -0.04 1.87 1.84 1x63A1 LYS 23 HB3 0.07 0.08 -0.03 -0.04 1.79 1.87 1x63A1 LYS 23 HG2 0.07 0.12 -0.17 -0.04 1.46 1.44 1x63A1 LYS 23 HG3 0.09 0.00 -0.38 -0.04 1.46 1.12 1x63A1 LYS 23 HD2 -0.00 -0.08 -0.06 -0.04 1.69 1.52 1x63A1 LYS 23 HD3 0.02 0.01 -0.04 -0.04 1.68 1.62 1x63A1 LYS 23 HE2 0.04 0.04 -0.04 -0.04 2.99 2.99 1x63A1 LYS 23 HE3 0.04 0.04 -0.04 -0.04 2.99 2.99 1x63A1 ALA 24 H 0.04 0.17 0.09 -0.55 8.40 8.16 1x63A1 ALA 24 HA -0.01 -0.02 0.25 -0.75 4.34 3.80 1x63A1 ALA 24 HB3 0.01 0.02 -0.01 -0.04 1.41 1.39 1x63A1 ILE 25 H -0.07 0.54 0.15 -0.55 8.25 8.33 1x63A1 ILE 25 HA 0.12 0.04 0.84 -0.75 4.18 4.44 1x63A1 ILE 25 HB -0.17 0.11 0.03 -0.04 1.89 1.82 1x63A1 ILE 25 HG12 -0.52 0.04 -0.09 -0.04 1.49 0.89 1x63A1 ILE 25 HG13 -0.28 0.13 -0.09 -0.04 1.21 0.93 1x63A1 ILE 25 HG23 -0.27 -0.07 -0.04 -0.04 0.93 0.51 1x63A1 ILE 25 HD13 -0.69 -0.08 -0.16 -0.04 0.88 -0.10 1x63A1 VAL 26 H 0.06 0.07 0.10 -0.55 8.24 7.92 1x63A1 VAL 26 HA -0.01 0.25 0.86 -0.75 4.13 4.48 1x63A1 VAL 26 HB 0.01 -0.17 0.15 -0.04 2.12 2.07 1x63A1 VAL 26 HG13 0.02 0.05 -0.14 -0.04 0.97 0.85 1x63A1 VAL 26 HG23 0.04 -0.04 -0.09 -0.04 0.95 0.82 1x63A1 ALA 27 H -0.00 0.09 0.15 -0.55 8.40 8.09 1x63A1 ALA 27 HA -0.01 0.22 0.64 -0.75 4.34 4.43 1x63A1 ALA 27 HB3 -0.01 0.01 0.12 -0.04 1.41 1.49 1x63A1 GLY 28 H 0.00 0.05 0.11 -0.55 8.43 8.05 1x63A1 GLY 28 HA2 0.01 0.06 0.32 -0.51 4.01 3.89 1x63A1 GLY 28 HA3 0.01 -0.01 0.30 -0.51 4.01 3.80 1x63A1 ASP 29 H 0.02 -0.14 -0.81 -0.55 8.40 6.93 1x63A1 ASP 29 HA 0.03 0.03 0.48 -0.75 4.63 4.42 1x63A1 ASP 29 HB2 0.05 -0.08 -0.03 -0.04 2.71 2.61 1x63A1 ASP 29 HB3 0.08 0.04 -0.14 -0.04 2.70 2.65 1x63A1 GLN 30 H 0.04 0.06 0.19 -0.55 8.47 8.22 1x63A1 GLN 30 HA 0.02 0.19 0.66 -0.75 4.36 4.48 1x63A1 GLN 30 HB2 0.04 -0.07 0.25 -0.04 2.15 2.33 1x63A1 GLN 30 HB3 0.03 -0.03 0.10 -0.04 2.02 2.09 1x63A1 GLN 30 HG2 0.02 -0.01 0.08 -0.04 2.40 2.45 1x63A1 GLN 30 HG3 0.02 0.07 0.08 -0.04 2.39 2.52 1x63A1 GLN 30 HE21 0.02 -0.06 0.12 -0.04 6.97 7.01 1x63A1 GLN 30 HE22 0.02 0.05 0.10 -0.04 7.69 7.81 1x63A1 ASN 31 H 0.01 0.35 0.29 -0.55 8.53 8.62 1x63A1 ASN 31 HA 0.02 -0.06 0.81 -0.75 4.76 4.78 1x63A1 ASN 31 HB2 -0.07 0.09 -0.17 -0.04 2.88 2.68 1x63A1 ASN 31 HB3 -0.12 -0.12 -0.28 -0.04 2.79 2.23 1x63A1 ASN 31 HD21 -0.03 -0.03 -0.03 -0.04 7.03 6.90 1x63A1 ASN 31 HD22 0.01 0.07 -0.11 -0.04 7.74 7.67 1x63A1 VAL 32 H -0.05 0.35 -0.01 -0.55 8.24 7.99 1x63A1 VAL 32 HA -0.07 0.22 0.90 -0.75 4.13 4.44 1x63A1 VAL 32 HB -0.67 -0.13 0.12 -0.04 2.12 1.40 1x63A1 VAL 32 HG13 -0.54 0.04 -0.19 -0.04 0.97 0.23 1x63A1 VAL 32 HG23 -0.20 0.08 -0.44 -0.04 0.95 0.36 1x63A1 GLU 33 H -0.01 0.22 0.04 -0.55 8.60 8.30 1x63A1 GLU 33 HA 0.00 0.29 0.98 -0.75 4.29 4.81 1x63A1 GLU 33 HB2 -0.05 -0.06 -0.01 -0.04 2.09 1.94 1x63A1 GLU 33 HB3 -0.01 -0.04 0.09 -0.04 1.99 1.99 1x63A1 GLU 33 HG2 -0.02 0.06 -0.20 -0.04 2.34 2.14 1x63A1 GLU 33 HG3 -0.09 0.03 -0.11 -0.04 2.34 2.14 1x63A1 TYR 34 H 0.28 0.65 0.05 -0.55 8.29 8.72 1x63A1 TYR 34 HA 0.13 0.11 0.85 -0.75 4.56 4.89 1x63A1 TYR 34 HB2 0.28 0.02 -0.26 -0.04 3.06 3.05 1x63A1 TYR 34 HB3 0.45 -0.01 -0.00 -0.04 2.98 3.38 1x63A1 TYR 34 HD2 0.30 0.02 -0.24 -0.04 7.15 7.19 1x63A1 TYR 34 HE2 0.05 0.01 -0.03 -0.04 6.85 6.83 1x63A1 LYS 35 H -0.19 0.18 0.07 -0.55 8.42 7.93 1x63A1 LYS 35 HA -0.03 0.03 0.31 -0.75 4.32 3.88 1x63A1 LYS 35 HB2 0.42 0.13 -0.28 -0.04 1.87 2.10 1x63A1 LYS 35 HB3 0.16 0.00 0.25 -0.04 1.79 2.16 1x63A1 LYS 35 HG2 -0.05 0.00 0.06 -0.04 1.46 1.44 1x63A1 LYS 35 HG3 -0.00 -0.01 -0.07 -0.04 1.46 1.33 1x63A1 LYS 35 HD2 0.24 0.01 0.00 -0.04 1.69 1.90 1x63A1 LYS 35 HD3 0.10 0.00 0.03 -0.04 1.68 1.76 1x63A1 LYS 35 HE2 0.06 -0.00 0.00 -0.04 2.99 3.01 1x63A1 LYS 35 HE3 0.31 0.01 -0.02 -0.04 2.99 3.25 1x63A1 GLY 36 H 0.01 0.05 -0.37 -0.55 8.43 7.58 1x63A1 GLY 36 HA2 -0.03 -0.02 0.28 -0.51 4.01 3.73 1x63A1 GLY 36 HA3 0.00 0.17 0.81 -0.51 4.01 4.48 1x63A1 THR 37 H -0.00 0.28 -0.15 -0.55 8.28 7.86 1x63A1 THR 37 HA -0.33 0.07 0.30 -0.75 4.39 3.67 1x63A1 THR 37 HB -0.47 0.03 -0.05 -0.04 4.32 3.79 1x63A1 THR 37 HG23 -1.10 -0.01 -0.03 -0.04 1.22 0.04 1x63A1 VAL 38 H -0.83 0.22 0.14 -0.55 8.24 7.22 1x63A1 VAL 38 HA -0.24 0.34 0.75 -0.75 4.13 4.23 1x63A1 VAL 38 HB -0.19 0.12 -0.20 -0.04 2.12 1.81 1x63A1 VAL 38 HG13 -0.29 0.02 -0.17 -0.04 0.97 0.50 1x63A1 VAL 38 HG23 -0.17 -0.03 -0.40 -0.04 0.95 0.31 1x63A1 TRP 39 H 0.19 0.70 0.20 -0.55 7.97 8.51 1x63A1 TRP 39 HA -0.16 -0.01 1.06 -0.75 4.62 4.75 1x63A1 TRP 39 HB2 -0.05 0.10 0.14 -0.04 3.23 3.38 1x63A1 TRP 39 HB3 0.02 -0.04 -0.05 -0.04 3.23 3.11 1x63A1 TRP 39 HD1 -0.11 -0.06 -0.03 -0.04 7.22 6.98 1x63A1 TRP 39 HE1 -0.09 0.09 -0.10 -0.04 10.20 10.07 1x63A1 TRP 39 HE3 -0.37 0.28 0.06 -0.04 7.59 7.52 1x63A1 TRP 39 HZ2 0.05 0.05 -0.08 -0.04 7.44 7.42 1x63A1 TRP 39 HZ3 -0.05 0.05 -0.13 -0.04 7.13 6.96 1x63A1 TRP 39 HH2 0.13 0.10 -0.07 -0.04 7.19 7.31 1x63A1 HIS 40 H -0.06 0.11 0.21 -0.55 8.41 8.12 1x63A1 HIS 40 HA 0.01 0.17 0.44 -0.75 4.63 4.51 1x63A1 HIS 40 HB2 0.03 -0.08 0.23 -0.04 3.26 3.40 1x63A1 HIS 40 HB3 0.02 0.03 0.13 -0.04 3.20 3.33 1x63A1 HIS 40 HD2 -0.03 -0.14 0.11 -0.04 6.97 6.87 1x63A1 HIS 40 HE1 -0.02 0.07 0.01 -0.04 7.75 7.76 1x63A1 LYS 41 H 0.12 0.77 0.55 -0.55 8.42 9.31 1x63A1 LYS 41 HA 0.08 -0.03 0.33 -0.75 4.32 3.95 1x63A1 LYS 41 HB2 0.05 -0.06 -0.11 -0.04 1.87 1.72 1x63A1 LYS 41 HB3 0.07 0.01 0.18 -0.04 1.79 2.01 1x63A1 LYS 41 HG2 0.05 0.06 -0.18 -0.04 1.46 1.35 1x63A1 LYS 41 HG3 0.06 -0.17 0.16 -0.04 1.46 1.47 1x63A1 LYS 41 HD2 0.04 -0.04 0.07 -0.04 1.69 1.72 1x63A1 LYS 41 HD3 0.04 0.02 0.06 -0.04 1.68 1.75 1x63A1 LYS 41 HE2 0.03 0.04 -0.01 -0.04 2.99 3.01 1x63A1 LYS 41 HE3 0.04 -0.01 0.03 -0.04 2.99 3.01 1x63A1 ASP 42 H 0.12 -0.14 -0.80 -0.55 8.40 7.03 1x63A1 ASP 42 HA 0.05 0.23 0.73 -0.75 4.63 4.88 1x63A1 ASP 42 HB2 0.03 -0.09 0.01 -0.04 2.71 2.61 1x63A1 ASP 42 HB3 0.02 0.05 -0.07 -0.04 2.70 2.66 1x63A1 CYS 43 H 0.16 -0.09 -0.07 -0.55 8.50 7.95 1x63A1 CYS 43 HA 0.07 0.14 0.43 -0.75 4.58 4.46 1x63A1 CYS 43 HB2 0.23 -0.12 0.23 -0.04 2.97 3.28 1x63A1 CYS 43 HB3 0.20 -0.05 0.06 -0.04 2.97 3.14 1x63A1 PHE 44 H 0.24 0.59 -0.23 -0.55 8.34 8.40 1x63A1 PHE 44 HA -0.33 -0.01 0.34 -0.75 4.62 3.87 1x63A1 PHE 44 HB2 -0.04 0.06 -0.01 -0.04 3.15 3.12 1x63A1 PHE 44 HB3 -0.14 -0.15 0.07 -0.04 3.06 2.80 1x63A1 PHE 44 HD2 -0.76 -0.04 -0.08 -0.04 7.28 6.36 1x63A1 PHE 44 HE2 -1.82 0.02 -0.16 -0.04 7.38 5.38 1x63A1 PHE 44 HZ -2.26 -0.05 -0.17 -0.04 7.32 4.80 1x63A1 THR 45 H -0.50 0.16 0.26 -0.55 8.28 7.66 1x63A1 THR 45 HA -0.27 0.06 0.74 -0.75 4.39 4.15 1x63A1 THR 45 HB -0.16 -0.11 -0.18 -0.04 4.32 3.82 1x63A1 THR 45 HG23 -0.08 -0.00 -0.30 -0.04 1.22 0.80 1x63A1 CYS 46 H -0.21 0.08 0.02 -0.55 8.50 7.84 1x63A1 CYS 46 HA -0.29 0.29 0.66 -0.75 4.58 4.48 1x63A1 CYS 46 HB2 -0.12 0.21 0.21 -0.04 2.97 3.24 1x63A1 CYS 46 HB3 -0.12 -0.32 0.21 -0.04 2.97 2.70 1x63A1 SER 47 H -0.30 0.33 0.38 -0.55 8.46 8.32 1x63A1 SER 47 HA -0.17 0.28 0.81 -0.75 4.49 4.65 1x63A1 SER 47 HB2 -0.49 -0.08 0.09 -0.04 3.95 3.44 1x63A1 SER 47 HB3 -0.25 0.12 0.05 -0.04 3.93 3.81 1x63A1 ASN 48 H -0.33 -0.15 0.14 -0.55 8.53 7.64 1x63A1 ASN 48 HA -0.13 0.28 0.71 -0.75 4.76 4.87 1x63A1 ASN 48 HB2 -0.18 0.06 0.07 -0.04 2.88 2.80 1x63A1 ASN 48 HB3 -0.10 -0.23 0.23 -0.04 2.79 2.65 1x63A1 ASN 48 HD21 0.02 0.05 -0.04 -0.04 7.03 7.02 1x63A1 ASN 48 HD22 0.07 0.02 -0.00 -0.04 7.74 7.79 1x63A1 CYS 49 H -0.08 -0.07 0.12 -0.55 8.50 7.92 1x63A1 CYS 49 HA -0.04 0.24 0.53 -0.75 4.58 4.56 1x63A1 CYS 49 HB2 -0.02 0.10 0.01 -0.04 2.97 3.02 1x63A1 CYS 49 HB3 -0.02 0.02 0.07 -0.04 2.97 3.00 1x63A1 LYS 50 H -0.11 -0.23 -0.36 -0.55 8.42 7.17 1x63A1 LYS 50 HA -0.12 0.30 0.19 -0.75 4.32 3.94 1x63A1 LYS 50 HB2 -0.05 0.25 0.18 -0.04 1.87 2.20 1x63A1 LYS 50 HB3 -0.06 -0.02 0.11 -0.04 1.79 1.77 1x63A1 LYS 50 HG2 -0.08 -0.05 -0.85 -0.04 1.46 0.43 1x63A1 LYS 50 HG3 -0.05 0.01 -0.20 -0.04 1.46 1.18 1x63A1 LYS 50 HD2 -0.08 -0.04 -0.02 -0.04 1.69 1.51 1x63A1 LYS 50 HD3 -0.11 0.01 -0.10 -0.04 1.68 1.44 1x63A1 LYS 50 HE2 -0.06 0.12 -0.03 -0.04 2.99 2.97 1x63A1 LYS 50 HE3 -0.04 -0.05 -0.03 -0.04 2.99 2.82 1x63A1 GLN 51 H -0.09 -0.09 0.04 -0.55 8.47 7.78 1x63A1 GLN 51 HA -0.04 0.27 0.94 -0.75 4.36 4.77 1x63A1 GLN 51 HB2 -0.02 0.10 -0.00 -0.04 2.15 2.18 1x63A1 GLN 51 HB3 -0.03 -0.00 -0.19 -0.04 2.02 1.76 1x63A1 GLN 51 HG2 -0.03 -0.23 0.05 -0.04 2.40 2.15 1x63A1 GLN 51 HG3 -0.02 0.20 -0.36 -0.04 2.39 2.17 1x63A1 GLN 51 HE21 0.01 0.02 -0.03 -0.04 6.97 6.94 1x63A1 GLN 51 HE22 -0.01 -0.02 -0.06 -0.04 7.69 7.57 1x63A1 VAL 52 H -0.04 0.18 0.10 -0.55 8.24 7.93 1x63A1 VAL 52 HA -0.07 0.11 0.34 -0.75 4.13 3.76 1x63A1 VAL 52 HB -0.00 -0.08 0.15 -0.04 2.12 2.15 1x63A1 VAL 52 HG13 0.03 -0.01 -0.14 -0.04 0.97 0.81 1x63A1 VAL 52 HG23 -0.01 0.01 0.07 -0.04 0.95 0.98 1x63A1 ILE 53 H -0.12 0.50 0.41 -0.55 8.25 8.50 1x63A1 ILE 53 HA 0.04 0.03 0.68 -0.75 4.18 4.18 1x63A1 ILE 53 HB -0.05 -0.02 -0.06 -0.04 1.89 1.72 1x63A1 ILE 53 HG12 0.01 -0.12 -0.01 -0.04 1.49 1.33 1x63A1 ILE 53 HG13 -0.17 0.17 -0.01 -0.04 1.21 1.16 1x63A1 ILE 53 HG23 0.27 -0.03 -0.24 -0.04 0.93 0.88 1x63A1 ILE 53 HD13 -0.25 -0.06 -0.25 -0.04 0.88 0.27 1x63A1 GLY 54 H 0.20 0.21 0.08 -0.55 8.43 8.37 1x63A1 GLY 54 HA2 0.13 -0.09 0.31 -0.51 4.01 3.86 1x63A1 GLY 54 HA3 0.09 0.10 0.45 -0.51 4.01 4.14 1x63A1 THR 55 H 0.06 0.05 0.13 -0.55 8.28 7.97 1x63A1 THR 55 HA 0.04 0.05 0.28 -0.75 4.39 4.01 1x63A1 THR 55 HB 0.04 0.01 0.01 -0.04 4.32 4.34 1x63A1 THR 55 HG23 0.03 0.02 0.08 -0.04 1.22 1.30 1x63A1 GLY 56 H 0.09 0.03 -0.46 -0.55 8.43 7.55 1x63A1 GLY 56 HA2 0.09 -0.12 0.33 -0.51 4.01 3.79 1x63A1 GLY 56 HA3 0.12 0.08 0.27 -0.51 4.01 3.96 1x63A1 SER 57 H 0.09 -0.01 0.19 -0.55 8.46 8.18 1x63A1 SER 57 HA 0.05 0.13 0.49 -0.75 4.49 4.40 1x63A1 SER 57 HB2 0.06 -0.08 0.17 -0.04 3.95 4.06 1x63A1 SER 57 HB3 -0.07 0.04 0.05 -0.04 3.93 3.90 1x63A1 PHE 58 H -0.34 0.24 0.23 -0.55 8.34 7.92 1x63A1 PHE 58 HA 0.19 -0.13 0.71 -0.75 4.62 4.64 1x63A1 PHE 58 HB2 0.20 -0.14 -0.14 -0.04 3.15 3.03 1x63A1 PHE 58 HB3 0.27 0.17 -0.30 -0.04 3.06 3.16 1x63A1 PHE 58 HD2 0.20 0.10 -0.23 -0.04 7.28 7.31 1x63A1 PHE 58 HE2 -0.07 0.01 -0.10 -0.04 7.38 7.18 1x63A1 PHE 58 HZ 0.08 -0.01 -0.13 -0.04 7.32 7.21 1x63A1 PHE 59 H 0.52 0.43 0.03 -0.55 8.34 8.78 1x63A1 PHE 59 HA -0.15 0.22 0.89 -0.75 4.62 4.82 1x63A1 PHE 59 HB2 0.08 0.09 0.12 -0.04 3.15 3.40 1x63A1 PHE 59 HB3 -0.17 -0.00 0.01 -0.04 3.06 2.86 1x63A1 PHE 59 HD2 -0.28 -0.05 -0.25 -0.04 7.28 6.66 1x63A1 PHE 59 HE2 -0.19 -0.05 -0.07 -0.04 7.38 7.02 1x63A1 PHE 59 HZ -0.06 -0.01 -0.06 -0.04 7.32 7.16 1x63A1 PRO 60 HA -0.00 -0.00 0.62 -0.51 4.44 4.55 1x63A1 PRO 60 HB2 -0.29 0.07 0.02 -0.04 2.28 2.04 1x63A1 PRO 60 HB3 0.32 0.00 0.08 -0.04 2.02 2.38 1x63A1 PRO 60 HG2 -0.09 0.03 0.12 -0.04 2.03 2.05 1x63A1 PRO 60 HG3 -0.43 0.03 0.03 -0.04 2.03 1.62 1x63A1 PRO 60 HD2 -0.22 0.15 0.18 -0.04 3.68 3.74 1x63A1 PRO 60 HD3 -0.35 0.11 -0.12 -0.04 3.65 3.25 1x63A1 LYS 61 H -0.22 0.32 0.08 -0.55 8.42 8.04 1x63A1 LYS 61 HA -0.07 0.22 0.84 -0.75 4.32 4.56 1x63A1 LYS 61 HB2 0.20 -0.09 -0.15 -0.04 1.87 1.79 1x63A1 LYS 61 HB3 0.03 -0.02 0.02 -0.04 1.79 1.78 1x63A1 LYS 61 HG2 0.03 0.06 -0.30 -0.04 1.46 1.21 1x63A1 LYS 61 HG3 -0.17 -0.01 -0.08 -0.04 1.46 1.16 1x63A1 LYS 61 HD2 -0.07 -0.03 0.01 -0.04 1.69 1.56 1x63A1 LYS 61 HD3 -0.11 0.10 -0.00 -0.04 1.68 1.63 1x63A1 LYS 61 HE2 -0.57 -0.02 -0.05 -0.04 2.99 2.30 1x63A1 LYS 61 HE3 -0.58 0.01 -0.03 -0.04 2.99 2.35 1x63A1 GLY 62 H -0.03 0.14 0.07 -0.55 8.43 8.06 1x63A1 GLY 62 HA2 -0.04 0.02 0.40 -0.51 4.01 3.88 1x63A1 GLY 62 HA3 -0.01 0.05 0.34 -0.51 4.01 3.88 1x63A1 GLU 63 H -0.09 0.15 0.30 -0.55 8.60 8.42 1x63A1 GLU 63 HA -0.04 0.00 0.36 -0.75 4.29 3.85 1x63A1 GLU 63 HB2 0.00 0.09 -0.37 -0.04 2.09 1.78 1x63A1 GLU 63 HB3 0.01 0.01 0.28 -0.04 1.99 2.24 1x63A1 GLU 63 HG2 0.03 0.01 0.01 -0.04 2.34 2.35 1x63A1 GLU 63 HG3 0.04 0.01 0.07 -0.04 2.34 2.41 1x63A1 ASP 64 H -0.37 0.48 -0.05 -0.55 8.40 7.91 1x63A1 ASP 64 HA -0.10 0.09 0.34 -0.75 4.63 4.20 1x63A1 ASP 64 HB2 0.08 0.02 -0.49 -0.04 2.71 2.27 1x63A1 ASP 64 HB3 -0.01 -0.19 -0.03 -0.04 2.70 2.43 1x63A1 PHE 65 H -0.11 0.19 0.06 -0.55 8.34 7.93 1x63A1 PHE 65 HA 0.08 0.07 0.76 -0.75 4.62 4.78 1x63A1 PHE 65 HB2 -0.47 0.07 0.04 -0.04 3.15 2.75 1x63A1 PHE 65 HB3 -0.33 0.00 -0.13 -0.04 3.06 2.57 1x63A1 PHE 65 HD2 -0.13 -0.04 -0.18 -0.04 7.28 6.90 1x63A1 PHE 65 HE2 -0.26 0.00 -0.09 -0.04 7.38 6.99 1x63A1 PHE 65 HZ -0.11 0.01 -0.06 -0.04 7.32 7.13 1x63A1 TYR 66 H 0.45 0.82 0.20 -0.55 8.29 9.21 1x63A1 TYR 66 HA 0.08 -0.10 0.99 -0.75 4.56 4.78 1x63A1 TYR 66 HB2 0.23 0.18 0.16 -0.04 3.06 3.59 1x63A1 TYR 66 HB3 0.17 -0.01 -0.03 -0.04 2.98 3.08 1x63A1 TYR 66 HD2 0.06 -0.02 -0.09 -0.04 7.15 7.07 1x63A1 TYR 66 HE2 0.00 0.06 -0.10 -0.04 6.85 6.76 1x63A1 CYS 67 H 0.11 0.00 0.21 -0.55 8.50 8.27 1x63A1 CYS 67 HA 0.29 0.15 0.47 -0.75 4.58 4.74 1x63A1 CYS 67 HB2 0.13 0.13 0.11 -0.04 2.97 3.31 1x63A1 CYS 67 HB3 0.04 0.07 0.13 -0.04 2.97 3.17 1x63A1 VAL 68 H 0.31 0.45 0.16 -0.55 8.24 8.61 1x63A1 VAL 68 HA 0.63 0.10 0.22 -0.75 4.13 4.32 1x63A1 VAL 68 HB 0.20 -0.07 0.14 -0.04 2.12 2.35 1x63A1 VAL 68 HG13 0.22 0.02 -0.16 -0.04 0.97 1.01 1x63A1 VAL 68 HG23 0.25 0.03 -0.13 -0.04 0.95 1.06 1x63A1 THR 69 H 0.15 0.13 -0.12 -0.55 8.28 7.89 1x63A1 THR 69 HA 0.07 0.12 0.32 -0.75 4.39 4.15 1x63A1 THR 69 HB 0.07 -0.14 0.07 -0.04 4.32 4.28 1x63A1 THR 69 HG23 0.03 0.03 -0.14 -0.04 1.22 1.10 1x63A1 CYS 70 H 0.10 0.02 -0.16 -0.55 8.50 7.91 1x63A1 CYS 70 HA 0.06 0.07 0.35 -0.75 4.58 4.30 1x63A1 CYS 70 HB2 0.18 0.01 0.13 -0.04 2.97 3.25 1x63A1 CYS 70 HB3 0.29 0.05 0.00 -0.04 2.97 3.27 1x63A1 HIS 71 H 0.20 0.65 -0.35 -0.55 8.41 8.36 1x63A1 HIS 71 HA 0.07 -0.05 0.51 -0.75 4.63 4.41 1x63A1 HIS 71 HB2 -0.17 -0.05 0.01 -0.04 3.26 3.02 1x63A1 HIS 71 HB3 -0.36 0.13 -0.03 -0.04 3.20 2.89 1x63A1 HIS 71 HD2 -0.42 -0.01 0.03 -0.04 6.97 6.53 1x63A1 HIS 71 HE1 -0.28 0.00 -0.05 -0.04 7.75 7.39 1x63A1 GLU 72 H -0.01 0.58 -0.06 -0.55 8.60 8.57 1x63A1 GLU 72 HA -0.25 -0.06 0.45 -0.75 4.29 3.67 1x63A1 GLU 72 HB2 0.01 0.04 0.17 -0.04 2.09 2.26 1x63A1 GLU 72 HB3 -0.02 0.01 -0.03 -0.04 1.99 1.91 1x63A1 GLU 72 HG2 0.11 0.06 -0.14 -0.04 2.34 2.34 1x63A1 GLU 72 HG3 0.09 -0.15 -0.23 -0.04 2.34 2.01 1x63A1 THR 73 H -0.06 0.37 -0.17 -0.55 8.28 7.88 1x63A1 THR 73 HA -0.07 0.23 0.56 -0.75 4.39 4.35 1x63A1 THR 73 HB -0.03 -0.07 -0.08 -0.04 4.32 4.10 1x63A1 THR 73 HG23 -0.03 0.02 -0.07 -0.04 1.22 1.10 1x63A1 LYS 74 H -0.12 0.39 -0.03 -0.55 8.42 8.11 1x63A1 LYS 74 HA -0.23 0.01 0.47 -0.75 4.32 3.82 1x63A1 LYS 74 HB2 -0.15 0.01 0.15 -0.04 1.87 1.84 1x63A1 LYS 74 HB3 -0.32 -0.17 0.21 -0.04 1.79 1.47 1x63A1 LYS 74 HG2 -1.24 0.03 -0.19 -0.04 1.46 0.01 1x63A1 LYS 74 HG3 -0.40 -0.01 0.01 -0.04 1.46 1.02 1x63A1 LYS 74 HD2 -0.16 -0.07 -0.05 -0.04 1.69 1.37 1x63A1 LYS 74 HD3 -0.74 -0.04 -0.06 -0.04 1.68 0.80 1x63A1 LYS 74 HE2 -0.48 -0.05 -0.05 -0.04 2.99 2.37 1x63A1 LYS 74 HE3 -0.51 0.03 -0.05 -0.04 2.99 2.42 1x63A1 PHE 75 H -0.22 0.15 0.05 -0.55 8.34 7.76 1x63A1 PHE 75 HA -0.15 0.10 0.71 -0.75 4.62 4.52 1x63A1 PHE 75 HB2 -0.51 -0.01 0.24 -0.04 3.15 2.82 1x63A1 PHE 75 HB3 -0.16 -0.04 0.03 -0.04 3.06 2.84 1x63A1 PHE 75 HD2 -0.11 0.02 0.05 -0.04 7.28 7.19 1x63A1 PHE 75 HE2 -0.26 -0.04 -0.04 -0.04 7.38 7.01 1x63A1 PHE 75 HZ -0.26 -0.04 -0.04 -0.04 7.32 6.94 1x63A1 ALA 76 H -0.47 0.22 0.16 -0.55 8.40 7.76 1x63A1 ALA 76 HA -0.10 -0.13 0.35 -0.75 4.34 3.69 1x63A1 ALA 76 HB3 -0.26 0.02 0.15 -0.04 1.41 1.28 1x63A1 SER 77 H -0.05 -0.10 0.16 -0.55 8.46 7.93 1x63A1 SER 77 HA -0.05 0.19 0.46 -0.75 4.49 4.34 1x63A1 SER 77 HB2 -0.02 -0.06 0.10 -0.04 3.95 3.93 1x63A1 SER 77 HB3 -0.02 -0.11 0.13 -0.04 3.93 3.89 1x63A1 GLY 78 H -0.03 0.09 0.11 -0.55 8.43 8.06 1x63A1 GLY 78 HA2 -0.02 -0.01 0.31 -0.51 4.01 3.78 1x63A1 GLY 78 HA3 -0.03 0.19 0.37 -0.51 4.01 4.03 1x63A1 PRO 79 HA -0.01 0.01 0.44 -0.51 4.44 4.36 1x63A1 PRO 79 HB2 -0.01 0.06 -0.12 -0.04 2.28 2.18 1x63A1 PRO 79 HB3 -0.01 0.02 0.05 -0.04 2.02 2.04 1x63A1 PRO 79 HG2 -0.01 0.03 0.06 -0.04 2.03 2.07 1x63A1 PRO 79 HG3 -0.00 0.03 0.04 -0.04 2.03 2.05 1x63A1 PRO 79 HD2 -0.01 0.15 0.13 -0.04 3.68 3.91 1x63A1 PRO 79 HD3 -0.01 0.10 0.11 -0.04 3.65 3.81 1x63A1 SER 80 H -0.02 0.19 0.25 -0.55 8.46 8.34 1x63A1 SER 80 HA -0.02 0.10 0.34 -0.75 4.49 4.15 1x63A1 SER 80 HB2 -0.02 -0.01 0.02 -0.04 3.95 3.90 1x63A1 SER 80 HB3 -0.02 0.09 0.13 -0.04 3.93 4.09 1x63A1 SER 81 H -0.01 0.05 -0.14 -0.55 8.46 7.81 1x63A1 SER 81 HA -0.01 0.13 0.76 -0.75 4.49 4.62 1x63A1 SER 81 HB2 -0.01 0.07 0.03 -0.04 3.95 4.00 1x63A1 SER 81 HB3 -0.01 -0.01 0.03 -0.04 3.93 3.90 1x63A1 GLY 82 H -0.01 0.22 -0.02 -0.55 8.43 8.07 1x63A1 GLY 82 HA2 -0.00 0.20 0.61 -0.51 4.01 4.31 1x63A1 GLY 82 HA3 -0.00 0.08 0.11 -0.51 4.01 3.69