============================================================================= 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 -10.033 -10.465 4.389 -99.200 -91.000 TYR 34 0.840 1.651 -4.486 -8.477 -99.200 -91.000 TRP 39 1.040 -3.566 -5.497 -0.053 -99.200 -91.000 TRP6 39 1.020 -2.911 -5.764 -2.304 -99.200 -91.000 HIS 40 0.900 -9.399 0.147 2.913 -99.200 -91.000 PHE 44 1.000 0.950 -2.296 -0.331 -99.200 -91.000 PHE 58 1.000 3.387 -1.785 -4.137 -99.200 -91.000 PHE 59 1.000 11.206 -1.966 -5.236 -99.200 -91.000 PHE 65 1.000 1.445 -6.967 -1.866 -99.200 -91.000 TYR 66 0.840 9.959 -9.239 0.463 -99.200 -91.000 HIS 71 0.900 13.747 -3.758 -4.441 -99.200 -91.000 PHE 75 1.000 14.671 -8.453 -3.827 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x63A3 GLY 1 HA2 -0.00 -0.02 0.13 -0.51 4.01 3.61 1x63A3 GLY 1 HA3 -0.01 -0.09 0.18 -0.51 4.01 3.58 1x63A3 SER 2 H -0.00 0.12 -0.01 -0.55 8.46 8.01 1x63A3 SER 2 HA -0.00 0.10 0.57 -0.75 4.49 4.41 1x63A3 SER 2 HB2 -0.00 -0.06 -0.09 -0.04 3.95 3.76 1x63A3 SER 2 HB3 -0.00 -0.02 -0.06 -0.04 3.93 3.80 1x63A3 SER 3 H -0.01 0.20 0.07 -0.55 8.46 8.18 1x63A3 SER 3 HA -0.00 0.01 0.63 -0.75 4.49 4.37 1x63A3 SER 3 HB2 -0.01 0.00 0.13 -0.04 3.95 4.03 1x63A3 SER 3 HB3 -0.01 -0.00 0.16 -0.04 3.93 4.04 1x63A3 GLY 4 H -0.00 0.00 0.24 -0.55 8.43 8.12 1x63A3 GLY 4 HA2 -0.00 0.20 0.80 -0.51 4.01 4.50 1x63A3 GLY 4 HA3 -0.00 0.04 0.23 -0.51 4.01 3.77 1x63A3 SER 5 H -0.00 0.04 0.19 -0.55 8.46 8.14 1x63A3 SER 5 HA -0.00 0.16 0.53 -0.75 4.49 4.42 1x63A3 SER 5 HB2 -0.00 -0.08 0.19 -0.04 3.95 4.03 1x63A3 SER 5 HB3 -0.00 0.04 0.03 -0.04 3.93 3.96 1x63A3 SER 6 H -0.00 0.01 0.08 -0.55 8.46 7.99 1x63A3 SER 6 HA -0.00 0.16 0.69 -0.75 4.49 4.59 1x63A3 SER 6 HB2 -0.00 -0.04 0.14 -0.04 3.95 4.01 1x63A3 SER 6 HB3 -0.00 0.06 -0.01 -0.04 3.93 3.94 1x63A3 GLY 7 H -0.00 0.24 0.04 -0.55 8.43 8.16 1x63A3 GLY 7 HA2 -0.00 0.05 0.28 -0.51 4.01 3.82 1x63A3 GLY 7 HA3 -0.00 0.14 0.87 -0.51 4.01 4.51 1x63A3 LYS 8 H -0.00 0.19 -0.11 -0.55 8.42 7.94 1x63A3 LYS 8 HA -0.00 0.01 0.24 -0.75 4.32 3.82 1x63A3 LYS 8 HB2 -0.00 0.09 -0.26 -0.04 1.87 1.65 1x63A3 LYS 8 HB3 -0.00 -0.03 0.19 -0.04 1.79 1.90 1x63A3 LYS 8 HG2 -0.00 0.01 -0.15 -0.04 1.46 1.27 1x63A3 LYS 8 HG3 -0.00 0.05 -0.04 -0.04 1.46 1.43 1x63A3 LYS 8 HD2 -0.00 -0.05 0.03 -0.04 1.69 1.63 1x63A3 LYS 8 HD3 -0.00 -0.04 0.02 -0.04 1.68 1.62 1x63A3 LYS 8 HE2 -0.00 0.02 0.06 -0.04 2.99 3.02 1x63A3 LYS 8 HE3 -0.00 0.04 0.03 -0.04 2.99 3.02 1x63A3 CYS 9 H -0.00 0.08 -0.48 -0.55 8.50 7.55 1x63A3 CYS 9 HA -0.00 0.03 0.52 -0.75 4.58 4.37 1x63A3 CYS 9 HB2 -0.00 0.21 -0.24 -0.04 2.97 2.90 1x63A3 CYS 9 HB3 -0.00 -0.03 -0.10 -0.04 2.97 2.79 1x63A3 THR 10 H -0.00 0.14 0.03 -0.55 8.28 7.90 1x63A3 THR 10 HA -0.00 0.13 0.57 -0.75 4.39 4.34 1x63A3 THR 10 HB -0.00 -0.07 0.18 -0.04 4.32 4.39 1x63A3 THR 10 HG23 -0.00 0.01 -0.07 -0.04 1.22 1.12 1x63A3 THR 11 H -0.00 0.17 0.09 -0.55 8.28 7.98 1x63A3 THR 11 HA -0.00 0.16 0.71 -0.75 4.39 4.50 1x63A3 THR 11 HB -0.00 -0.01 -0.05 -0.04 4.32 4.21 1x63A3 THR 11 HG23 -0.01 -0.01 -0.28 -0.04 1.22 0.88 1x63A3 ARG 12 H -0.00 0.14 0.07 -0.55 8.46 8.12 1x63A3 ARG 12 HA -0.00 0.20 0.79 -0.75 4.34 4.57 1x63A3 ARG 12 HB2 -0.00 0.03 -0.01 -0.04 1.90 1.88 1x63A3 ARG 12 HB3 -0.00 -0.03 0.10 -0.04 1.80 1.83 1x63A3 ARG 12 HG2 -0.00 -0.00 -0.18 -0.04 1.67 1.44 1x63A3 ARG 12 HG3 -0.00 0.02 0.03 -0.04 1.67 1.67 1x63A3 ARG 12 HD2 -0.00 -0.00 -0.02 -0.04 3.22 3.15 1x63A3 ARG 12 HD3 -0.00 0.02 -0.02 -0.04 3.22 3.18 1x63A3 GLU 13 H -0.00 0.08 0.07 -0.55 8.60 8.20 1x63A3 GLU 13 HA -0.01 0.17 0.82 -0.75 4.29 4.52 1x63A3 GLU 13 HB2 -0.00 -0.05 0.02 -0.04 2.09 2.02 1x63A3 GLU 13 HB3 -0.01 0.08 -0.08 -0.04 1.99 1.94 1x63A3 GLU 13 HG2 -0.00 0.03 -0.01 -0.04 2.34 2.31 1x63A3 GLU 13 HG3 -0.00 0.09 -0.49 -0.04 2.34 1.90 1x63A3 ASP 14 H -0.01 0.16 0.05 -0.55 8.40 8.05 1x63A3 ASP 14 HA -0.01 0.01 0.41 -0.75 4.63 4.28 1x63A3 ASP 14 HB2 -0.01 0.01 0.10 -0.04 2.71 2.76 1x63A3 ASP 14 HB3 -0.02 0.03 0.02 -0.04 2.70 2.69 1x63A3 SER 15 H -0.02 0.20 0.27 -0.55 8.46 8.36 1x63A3 SER 15 HA -0.03 0.14 0.64 -0.75 4.49 4.49 1x63A3 SER 15 HB2 -0.02 -0.10 -0.07 -0.04 3.95 3.73 1x63A3 SER 15 HB3 -0.02 0.22 0.05 -0.04 3.93 4.14 1x63A3 PRO 16 HA -0.09 0.06 0.43 -0.51 4.44 4.33 1x63A3 PRO 16 HB2 -0.14 -0.00 -0.03 -0.04 2.28 2.06 1x63A3 PRO 16 HB3 -0.09 0.05 0.02 -0.04 2.02 1.96 1x63A3 PRO 16 HG2 -0.08 0.02 -0.08 -0.04 2.03 1.85 1x63A3 PRO 16 HG3 -0.06 0.01 -0.08 -0.04 2.03 1.86 1x63A3 PRO 16 HD2 -0.04 0.27 0.24 -0.04 3.68 4.11 1x63A3 PRO 16 HD3 -0.04 0.09 0.11 -0.04 3.65 3.77 1x63A3 LYS 17 H -0.08 0.20 0.27 -0.55 8.42 8.25 1x63A3 LYS 17 HA -0.07 -0.09 0.39 -0.75 4.32 3.80 1x63A3 LYS 17 HB2 -0.05 -0.01 0.14 -0.04 1.87 1.91 1x63A3 LYS 17 HB3 -0.03 0.14 -0.10 -0.04 1.79 1.76 1x63A3 LYS 17 HG2 -0.02 -0.01 -0.01 -0.04 1.46 1.38 1x63A3 LYS 17 HG3 -0.01 0.03 0.03 -0.04 1.46 1.47 1x63A3 LYS 17 HD2 0.04 0.11 -0.18 -0.04 1.69 1.62 1x63A3 LYS 17 HD3 0.01 -0.17 -0.15 -0.04 1.68 1.33 1x63A3 LYS 17 HE2 0.03 -0.03 0.04 -0.04 2.99 2.98 1x63A3 LYS 17 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 1x63A3 CYS 18 H -0.10 0.24 -0.11 -0.55 8.50 7.99 1x63A3 CYS 18 HA -0.42 0.44 0.66 -0.75 4.58 4.51 1x63A3 CYS 18 HB2 -0.31 0.27 0.20 -0.04 2.97 3.09 1x63A3 CYS 18 HB3 -0.09 -0.37 0.14 -0.04 2.97 2.61 1x63A3 LYS 19 H -0.53 0.06 0.26 -0.55 8.42 7.66 1x63A3 LYS 19 HA -0.26 0.30 0.88 -0.75 4.32 4.49 1x63A3 LYS 19 HB2 -0.44 0.03 -0.01 -0.04 1.87 1.40 1x63A3 LYS 19 HB3 -0.18 -0.06 0.04 -0.04 1.79 1.55 1x63A3 LYS 19 HG2 0.38 0.01 -0.05 -0.04 1.46 1.75 1x63A3 LYS 19 HG3 0.09 0.04 -0.10 -0.04 1.46 1.45 1x63A3 LYS 19 HD2 0.11 0.04 0.07 -0.04 1.69 1.87 1x63A3 LYS 19 HD3 0.05 -0.01 -0.01 -0.04 1.68 1.66 1x63A3 LYS 19 HE2 0.16 0.01 -0.00 -0.04 2.99 3.12 1x63A3 LYS 19 HE3 0.20 0.00 -0.02 -0.04 2.99 3.14 1x63A3 GLY 20 H -0.11 -0.09 0.18 -0.55 8.43 7.86 1x63A3 GLY 20 HA2 -0.13 0.20 0.46 -0.51 4.01 4.03 1x63A3 GLY 20 HA3 0.02 0.00 0.36 -0.51 4.01 3.88 1x63A3 CYS 21 H -0.11 -0.08 0.04 -0.55 8.50 7.80 1x63A3 CYS 21 HA 0.03 0.28 0.67 -0.75 4.58 4.80 1x63A3 CYS 21 HB2 0.07 0.09 0.05 -0.04 2.97 3.14 1x63A3 CYS 21 HB3 0.04 0.01 0.04 -0.04 2.97 3.03 1x63A3 PHE 22 H -0.33 -0.19 -0.53 -0.55 8.34 6.74 1x63A3 PHE 22 HA -0.02 0.35 0.06 -0.75 4.62 4.26 1x63A3 PHE 22 HB2 0.02 0.23 0.17 -0.04 3.15 3.52 1x63A3 PHE 22 HB3 0.00 -0.03 0.13 -0.04 3.06 3.12 1x63A3 PHE 22 HD2 0.02 0.05 -0.21 -0.04 7.28 7.09 1x63A3 PHE 22 HE2 0.04 -0.07 0.01 -0.04 7.38 7.32 1x63A3 PHE 22 HZ 0.05 -0.08 0.02 -0.04 7.32 7.27 1x63A3 LYS 23 H 0.07 -0.11 -0.19 -0.55 8.42 7.63 1x63A3 LYS 23 HA 0.08 0.24 0.90 -0.75 4.32 4.78 1x63A3 LYS 23 HB2 0.16 -0.12 -0.00 -0.04 1.87 1.86 1x63A3 LYS 23 HB3 0.08 0.08 -0.02 -0.04 1.79 1.88 1x63A3 LYS 23 HG2 0.08 0.11 -0.16 -0.04 1.46 1.45 1x63A3 LYS 23 HG3 0.10 -0.00 -0.33 -0.04 1.46 1.19 1x63A3 LYS 23 HD2 0.01 -0.08 -0.05 -0.04 1.69 1.54 1x63A3 LYS 23 HD3 0.02 0.01 -0.04 -0.04 1.68 1.64 1x63A3 LYS 23 HE2 0.06 0.09 -0.04 -0.04 2.99 3.05 1x63A3 LYS 23 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.92 1x63A3 ALA 24 H 0.05 0.17 0.11 -0.55 8.40 8.18 1x63A3 ALA 24 HA -0.01 -0.02 0.27 -0.75 4.34 3.83 1x63A3 ALA 24 HB3 0.01 0.03 0.01 -0.04 1.41 1.42 1x63A3 ILE 25 H -0.06 0.49 0.12 -0.55 8.25 8.26 1x63A3 ILE 25 HA 0.15 0.06 0.84 -0.75 4.18 4.48 1x63A3 ILE 25 HB -0.17 0.14 0.05 -0.04 1.89 1.86 1x63A3 ILE 25 HG12 -0.53 0.05 -0.07 -0.04 1.49 0.90 1x63A3 ILE 25 HG13 -0.29 0.13 -0.04 -0.04 1.21 0.97 1x63A3 ILE 25 HG23 -0.17 -0.00 -0.04 -0.04 0.93 0.67 1x63A3 ILE 25 HD13 -0.70 -0.09 -0.15 -0.04 0.88 -0.11 1x63A3 VAL 26 H 0.07 0.08 0.11 -0.55 8.24 7.95 1x63A3 VAL 26 HA -0.00 0.26 0.89 -0.75 4.13 4.52 1x63A3 VAL 26 HB 0.01 -0.15 0.12 -0.04 2.12 2.06 1x63A3 VAL 26 HG13 0.02 0.06 -0.14 -0.04 0.97 0.86 1x63A3 VAL 26 HG23 0.04 0.00 -0.06 -0.04 0.95 0.89 1x63A3 ALA 27 H -0.00 0.10 0.14 -0.55 8.40 8.10 1x63A3 ALA 27 HA -0.01 0.20 0.59 -0.75 4.34 4.37 1x63A3 ALA 27 HB3 -0.01 0.01 0.11 -0.04 1.41 1.48 1x63A3 GLY 28 H 0.00 0.04 0.10 -0.55 8.43 8.03 1x63A3 GLY 28 HA2 0.00 0.06 0.32 -0.51 4.01 3.89 1x63A3 GLY 28 HA3 0.01 -0.01 0.29 -0.51 4.01 3.79 1x63A3 ASP 29 H 0.02 -0.13 -0.72 -0.55 8.40 7.03 1x63A3 ASP 29 HA 0.02 0.03 0.46 -0.75 4.63 4.39 1x63A3 ASP 29 HB2 0.04 -0.07 -0.02 -0.04 2.71 2.62 1x63A3 ASP 29 HB3 0.09 0.04 -0.13 -0.04 2.70 2.65 1x63A3 GLN 30 H 0.04 0.06 0.19 -0.55 8.47 8.21 1x63A3 GLN 30 HA 0.02 0.19 0.62 -0.75 4.36 4.44 1x63A3 GLN 30 HB2 0.03 -0.07 0.26 -0.04 2.15 2.34 1x63A3 GLN 30 HB3 0.04 -0.03 0.10 -0.04 2.02 2.09 1x63A3 GLN 30 HG2 0.02 -0.02 0.09 -0.04 2.40 2.45 1x63A3 GLN 30 HG3 0.02 0.05 0.09 -0.04 2.39 2.51 1x63A3 GLN 30 HE21 0.02 -0.04 0.06 -0.04 6.97 6.97 1x63A3 GLN 30 HE22 0.01 0.06 0.07 -0.04 7.69 7.79 1x63A3 ASN 31 H 0.01 0.35 0.30 -0.55 8.53 8.64 1x63A3 ASN 31 HA 0.03 -0.06 0.82 -0.75 4.76 4.79 1x63A3 ASN 31 HB2 -0.07 0.08 -0.17 -0.04 2.88 2.68 1x63A3 ASN 31 HB3 -0.12 -0.14 -0.26 -0.04 2.79 2.23 1x63A3 ASN 31 HD21 -0.03 -0.08 0.01 -0.04 7.03 6.89 1x63A3 ASN 31 HD22 0.02 0.14 -0.02 -0.04 7.74 7.84 1x63A3 VAL 32 H -0.07 0.30 -0.05 -0.55 8.24 7.88 1x63A3 VAL 32 HA -0.08 0.23 0.90 -0.75 4.13 4.42 1x63A3 VAL 32 HB -0.74 -0.14 0.14 -0.04 2.12 1.34 1x63A3 VAL 32 HG13 -0.71 0.05 -0.18 -0.04 0.97 0.08 1x63A3 VAL 32 HG23 -0.16 0.08 -0.44 -0.04 0.95 0.38 1x63A3 GLU 33 H -0.02 0.22 0.02 -0.55 8.60 8.28 1x63A3 GLU 33 HA -0.03 0.31 0.97 -0.75 4.29 4.79 1x63A3 GLU 33 HB2 -0.06 -0.07 -0.01 -0.04 2.09 1.91 1x63A3 GLU 33 HB3 -0.02 -0.04 0.10 -0.04 1.99 1.99 1x63A3 GLU 33 HG2 -0.04 0.06 -0.19 -0.04 2.34 2.13 1x63A3 GLU 33 HG3 -0.10 0.02 -0.11 -0.04 2.34 2.10 1x63A3 TYR 34 H 0.26 0.59 0.02 -0.55 8.29 8.60 1x63A3 TYR 34 HA 0.13 0.11 0.85 -0.75 4.56 4.90 1x63A3 TYR 34 HB2 0.32 0.02 -0.26 -0.04 3.06 3.11 1x63A3 TYR 34 HB3 0.45 -0.01 -0.01 -0.04 2.98 3.38 1x63A3 TYR 34 HD2 0.30 0.02 -0.17 -0.04 7.15 7.25 1x63A3 TYR 34 HE2 0.04 0.01 -0.03 -0.04 6.85 6.82 1x63A3 LYS 35 H -0.24 0.18 0.06 -0.55 8.42 7.87 1x63A3 LYS 35 HA -0.09 0.03 0.31 -0.75 4.32 3.81 1x63A3 LYS 35 HB2 0.29 0.17 -0.24 -0.04 1.87 2.05 1x63A3 LYS 35 HB3 0.09 -0.00 0.24 -0.04 1.79 2.08 1x63A3 LYS 35 HG2 -0.16 -0.00 0.05 -0.04 1.46 1.30 1x63A3 LYS 35 HG3 -0.40 -0.01 -0.10 -0.04 1.46 0.91 1x63A3 LYS 35 HD2 0.22 0.03 -0.01 -0.04 1.69 1.88 1x63A3 LYS 35 HD3 0.06 -0.01 0.03 -0.04 1.68 1.72 1x63A3 LYS 35 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 1x63A3 LYS 35 HE3 0.15 0.01 -0.01 -0.04 2.99 3.10 1x63A3 GLY 36 H -0.01 0.05 -0.37 -0.55 8.43 7.55 1x63A3 GLY 36 HA2 -0.04 -0.02 0.26 -0.51 4.01 3.70 1x63A3 GLY 36 HA3 -0.01 0.18 0.81 -0.51 4.01 4.48 1x63A3 THR 37 H -0.01 0.27 -0.15 -0.55 8.28 7.84 1x63A3 THR 37 HA -0.34 0.07 0.29 -0.75 4.39 3.65 1x63A3 THR 37 HB -0.41 0.05 -0.05 -0.04 4.32 3.87 1x63A3 THR 37 HG23 -1.21 0.00 -0.03 -0.04 1.22 -0.06 1x63A3 VAL 38 H -0.85 0.22 0.12 -0.55 8.24 7.18 1x63A3 VAL 38 HA -0.31 0.35 0.71 -0.75 4.13 4.12 1x63A3 VAL 38 HB -0.21 0.14 -0.22 -0.04 2.12 1.80 1x63A3 VAL 38 HG13 -0.30 0.02 -0.20 -0.04 0.97 0.44 1x63A3 VAL 38 HG23 -0.19 -0.03 -0.38 -0.04 0.95 0.30 1x63A3 TRP 39 H 0.10 0.69 0.17 -0.55 7.97 8.39 1x63A3 TRP 39 HA -0.16 -0.01 1.06 -0.75 4.62 4.75 1x63A3 TRP 39 HB2 -0.14 0.10 0.15 -0.04 3.23 3.30 1x63A3 TRP 39 HB3 0.02 -0.03 -0.07 -0.04 3.23 3.11 1x63A3 TRP 39 HD1 -0.05 -0.08 -0.02 -0.04 7.22 7.03 1x63A3 TRP 39 HE1 0.06 0.08 -0.09 -0.04 10.20 10.22 1x63A3 TRP 39 HE3 -0.52 0.29 0.06 -0.04 7.59 7.38 1x63A3 TRP 39 HZ2 0.30 0.05 -0.09 -0.04 7.44 7.67 1x63A3 TRP 39 HZ3 -0.05 0.04 -0.13 -0.04 7.13 6.95 1x63A3 TRP 39 HH2 0.36 0.10 -0.09 -0.04 7.19 7.53 1x63A3 HIS 40 H -0.10 0.11 0.20 -0.55 8.41 8.08 1x63A3 HIS 40 HA 0.01 0.17 0.45 -0.75 4.63 4.51 1x63A3 HIS 40 HB2 0.03 -0.09 0.23 -0.04 3.26 3.40 1x63A3 HIS 40 HB3 0.02 0.04 0.13 -0.04 3.20 3.35 1x63A3 HIS 40 HD2 -0.01 0.05 -0.00 -0.04 6.97 6.96 1x63A3 HIS 40 HE1 -0.03 0.15 -0.06 -0.04 7.75 7.77 1x63A3 LYS 41 H 0.13 0.78 0.53 -0.55 8.42 9.31 1x63A3 LYS 41 HA 0.09 -0.02 0.33 -0.75 4.32 3.97 1x63A3 LYS 41 HB2 0.06 -0.04 -0.05 -0.04 1.87 1.79 1x63A3 LYS 41 HB3 0.06 0.01 0.19 -0.04 1.79 2.01 1x63A3 LYS 41 HG2 0.05 0.04 -0.15 -0.04 1.46 1.35 1x63A3 LYS 41 HG3 0.06 -0.08 0.13 -0.04 1.46 1.53 1x63A3 LYS 41 HD2 0.04 -0.04 0.07 -0.04 1.69 1.72 1x63A3 LYS 41 HD3 0.03 0.02 0.06 -0.04 1.68 1.75 1x63A3 LYS 41 HE2 0.03 0.03 0.03 -0.04 2.99 3.04 1x63A3 LYS 41 HE3 0.03 0.04 -0.00 -0.04 2.99 3.02 1x63A3 ASP 42 H 0.12 -0.15 -0.80 -0.55 8.40 7.03 1x63A3 ASP 42 HA 0.05 0.22 0.75 -0.75 4.63 4.90 1x63A3 ASP 42 HB2 0.02 0.05 -0.04 -0.04 2.71 2.71 1x63A3 ASP 42 HB3 0.02 0.03 -0.01 -0.04 2.70 2.70 1x63A3 CYS 43 H 0.17 -0.08 -0.06 -0.55 8.50 7.98 1x63A3 CYS 43 HA 0.08 0.14 0.46 -0.75 4.58 4.51 1x63A3 CYS 43 HB2 0.23 -0.12 0.23 -0.04 2.97 3.27 1x63A3 CYS 43 HB3 0.21 -0.06 0.08 -0.04 2.97 3.16 1x63A3 PHE 44 H 0.25 0.64 -0.21 -0.55 8.34 8.47 1x63A3 PHE 44 HA -0.31 -0.01 0.36 -0.75 4.62 3.90 1x63A3 PHE 44 HB2 -0.04 0.09 0.01 -0.04 3.15 3.17 1x63A3 PHE 44 HB3 -0.14 -0.16 0.09 -0.04 3.06 2.80 1x63A3 PHE 44 HD2 -0.79 -0.03 -0.06 -0.04 7.28 6.36 1x63A3 PHE 44 HE2 -2.12 0.05 -0.17 -0.04 7.38 5.11 1x63A3 PHE 44 HZ -2.41 -0.05 -0.17 -0.04 7.32 4.65 1x63A3 THR 45 H -0.49 0.18 0.26 -0.55 8.28 7.68 1x63A3 THR 45 HA -0.29 0.03 0.70 -0.75 4.39 4.07 1x63A3 THR 45 HB -0.15 -0.12 -0.16 -0.04 4.32 3.85 1x63A3 THR 45 HG23 -0.07 0.01 -0.30 -0.04 1.22 0.81 1x63A3 CYS 46 H -0.21 0.05 -0.06 -0.55 8.50 7.74 1x63A3 CYS 46 HA -0.28 0.47 0.73 -0.75 4.58 4.75 1x63A3 CYS 46 HB2 -0.13 0.24 0.21 -0.04 2.97 3.25 1x63A3 CYS 46 HB3 -0.12 -0.33 0.21 -0.04 2.97 2.69 1x63A3 SER 47 H -0.30 0.23 0.28 -0.55 8.46 8.12 1x63A3 SER 47 HA -0.17 0.31 0.85 -0.75 4.49 4.72 1x63A3 SER 47 HB2 -0.50 -0.14 0.06 -0.04 3.95 3.33 1x63A3 SER 47 HB3 -0.30 0.11 0.05 -0.04 3.93 3.75 1x63A3 ASN 48 H -0.26 -0.17 0.14 -0.55 8.53 7.70 1x63A3 ASN 48 HA -0.10 0.30 0.79 -0.75 4.76 5.00 1x63A3 ASN 48 HB2 -0.04 0.06 0.06 -0.04 2.88 2.91 1x63A3 ASN 48 HB3 -0.04 -0.21 0.21 -0.04 2.79 2.72 1x63A3 ASN 48 HD21 0.02 0.05 -0.03 -0.04 7.03 7.04 1x63A3 ASN 48 HD22 0.07 0.02 0.01 -0.04 7.74 7.79 1x63A3 CYS 49 H -0.07 -0.12 0.13 -0.55 8.50 7.90 1x63A3 CYS 49 HA -0.03 0.30 0.70 -0.75 4.58 4.79 1x63A3 CYS 49 HB2 -0.02 0.11 0.04 -0.04 2.97 3.06 1x63A3 CYS 49 HB3 -0.01 0.02 0.05 -0.04 2.97 2.99 1x63A3 LYS 50 H -0.10 -0.23 -0.31 -0.55 8.42 7.23 1x63A3 LYS 50 HA -0.11 0.30 0.22 -0.75 4.32 3.97 1x63A3 LYS 50 HB2 -0.05 0.21 -0.36 -0.04 1.87 1.63 1x63A3 LYS 50 HB3 -0.05 -0.02 0.21 -0.04 1.79 1.88 1x63A3 LYS 50 HG2 -0.05 -0.00 -0.08 -0.04 1.46 1.29 1x63A3 LYS 50 HG3 -0.08 0.13 -0.02 -0.04 1.46 1.45 1x63A3 LYS 50 HD2 -0.08 0.12 -0.26 -0.04 1.69 1.42 1x63A3 LYS 50 HD3 -0.08 -0.38 -0.92 -0.04 1.68 0.25 1x63A3 LYS 50 HE2 -0.04 0.02 -0.33 -0.04 2.99 2.60 1x63A3 LYS 50 HE3 -0.04 -0.04 -0.13 -0.04 2.99 2.74 1x63A3 GLN 51 H -0.09 -0.10 -0.04 -0.55 8.47 7.70 1x63A3 GLN 51 HA -0.04 0.26 0.94 -0.75 4.36 4.76 1x63A3 GLN 51 HB2 -0.03 -0.13 0.05 -0.04 2.15 2.00 1x63A3 GLN 51 HB3 -0.02 0.11 -0.02 -0.04 2.02 2.05 1x63A3 GLN 51 HG2 -0.02 0.13 -0.14 -0.04 2.40 2.34 1x63A3 GLN 51 HG3 -0.03 -0.10 -0.49 -0.04 2.39 1.73 1x63A3 GLN 51 HE21 -0.01 0.12 -0.04 -0.04 6.97 7.00 1x63A3 GLN 51 HE22 -0.00 -0.01 -0.02 -0.04 7.69 7.62 1x63A3 VAL 52 H -0.04 0.19 0.11 -0.55 8.24 7.95 1x63A3 VAL 52 HA -0.09 0.13 0.40 -0.75 4.13 3.82 1x63A3 VAL 52 HB -0.01 -0.07 0.14 -0.04 2.12 2.14 1x63A3 VAL 52 HG13 0.02 -0.02 -0.08 -0.04 0.97 0.86 1x63A3 VAL 52 HG23 -0.01 0.07 0.09 -0.04 0.95 1.05 1x63A3 ILE 53 H -0.16 0.47 0.31 -0.55 8.25 8.31 1x63A3 ILE 53 HA 0.02 0.07 0.74 -0.75 4.18 4.25 1x63A3 ILE 53 HB -0.29 -0.02 -0.12 -0.04 1.89 1.42 1x63A3 ILE 53 HG12 -0.05 -0.11 -0.04 -0.04 1.49 1.24 1x63A3 ILE 53 HG13 -0.25 0.10 -0.10 -0.04 1.21 0.93 1x63A3 ILE 53 HG23 0.24 -0.01 -0.24 -0.04 0.93 0.89 1x63A3 ILE 53 HD13 -0.35 -0.04 -0.34 -0.04 0.88 0.11 1x63A3 GLY 54 H 0.19 0.20 0.07 -0.55 8.43 8.34 1x63A3 GLY 54 HA2 0.16 -0.05 0.29 -0.51 4.01 3.90 1x63A3 GLY 54 HA3 0.10 0.05 0.43 -0.51 4.01 4.08 1x63A3 THR 55 H 0.07 0.06 0.15 -0.55 8.28 8.00 1x63A3 THR 55 HA 0.05 0.05 0.31 -0.75 4.39 4.05 1x63A3 THR 55 HB 0.04 0.01 0.01 -0.04 4.32 4.34 1x63A3 THR 55 HG23 0.03 0.01 0.08 -0.04 1.22 1.30 1x63A3 GLY 56 H 0.10 0.06 -0.26 -0.55 8.43 7.78 1x63A3 GLY 56 HA2 0.08 -0.12 0.33 -0.51 4.01 3.79 1x63A3 GLY 56 HA3 0.11 0.08 0.28 -0.51 4.01 3.97 1x63A3 SER 57 H 0.09 -0.02 0.18 -0.55 8.46 8.16 1x63A3 SER 57 HA 0.00 0.15 0.50 -0.75 4.49 4.39 1x63A3 SER 57 HB2 0.05 -0.09 0.15 -0.04 3.95 4.02 1x63A3 SER 57 HB3 -0.11 0.04 0.07 -0.04 3.93 3.89 1x63A3 PHE 58 H -0.47 0.24 0.23 -0.55 8.34 7.79 1x63A3 PHE 58 HA 0.17 -0.06 0.69 -0.75 4.62 4.67 1x63A3 PHE 58 HB2 0.14 -0.07 -0.10 -0.04 3.15 3.09 1x63A3 PHE 58 HB3 0.20 0.12 -0.29 -0.04 3.06 3.05 1x63A3 PHE 58 HD2 0.11 0.13 -0.24 -0.04 7.28 7.23 1x63A3 PHE 58 HE2 -0.37 0.02 -0.10 -0.04 7.38 6.88 1x63A3 PHE 58 HZ 0.01 -0.02 -0.15 -0.04 7.32 7.12 1x63A3 PHE 59 H 0.49 0.67 0.14 -0.55 8.34 9.08 1x63A3 PHE 59 HA -0.17 0.23 0.87 -0.75 4.62 4.80 1x63A3 PHE 59 HB2 -0.00 -0.04 0.05 -0.04 3.15 3.11 1x63A3 PHE 59 HB3 -0.28 0.02 -0.04 -0.04 3.06 2.72 1x63A3 PHE 59 HD2 -0.37 -0.05 -0.27 -0.04 7.28 6.56 1x63A3 PHE 59 HE2 -0.19 -0.04 -0.09 -0.04 7.38 7.01 1x63A3 PHE 59 HZ -0.08 -0.01 -0.07 -0.04 7.32 7.12 1x63A3 PRO 60 HA 0.14 0.12 0.53 -0.51 4.44 4.72 1x63A3 PRO 60 HB2 -0.04 0.06 0.02 -0.04 2.28 2.28 1x63A3 PRO 60 HB3 0.04 0.02 0.05 -0.04 2.02 2.09 1x63A3 PRO 60 HG2 -0.03 0.03 0.13 -0.04 2.03 2.11 1x63A3 PRO 60 HG3 -0.76 0.04 0.03 -0.04 2.03 1.30 1x63A3 PRO 60 HD2 -0.21 0.13 0.16 -0.04 3.68 3.71 1x63A3 PRO 60 HD3 -0.22 0.12 -0.10 -0.04 3.65 3.41 1x63A3 LYS 61 H 0.14 0.19 0.19 -0.55 8.42 8.39 1x63A3 LYS 61 HA 0.03 0.18 0.90 -0.75 4.32 4.68 1x63A3 LYS 61 HB2 0.25 -0.09 0.06 -0.04 1.87 2.05 1x63A3 LYS 61 HB3 0.08 0.01 -0.03 -0.04 1.79 1.82 1x63A3 LYS 61 HG2 0.05 0.05 -0.39 -0.04 1.46 1.13 1x63A3 LYS 61 HG3 -0.06 -0.03 -0.06 -0.04 1.46 1.27 1x63A3 LYS 61 HD2 -0.02 -0.00 -0.04 -0.04 1.69 1.58 1x63A3 LYS 61 HD3 -0.10 0.06 -0.05 -0.04 1.68 1.55 1x63A3 LYS 61 HE2 -1.34 -0.03 -0.07 -0.04 2.99 1.51 1x63A3 LYS 61 HE3 -1.10 0.02 -0.05 -0.04 2.99 1.82 1x63A3 GLY 62 H 0.03 0.17 0.10 -0.55 8.43 8.19 1x63A3 GLY 62 HA2 0.02 0.06 0.36 -0.51 4.01 3.94 1x63A3 GLY 62 HA3 0.03 -0.02 0.36 -0.51 4.01 3.87 1x63A3 GLU 63 H 0.01 0.09 0.19 -0.55 8.60 8.34 1x63A3 GLU 63 HA -0.10 0.22 0.87 -0.75 4.29 4.53 1x63A3 GLU 63 HB2 -0.00 -0.02 -0.04 -0.04 2.09 1.99 1x63A3 GLU 63 HB3 -0.01 -0.02 0.16 -0.04 1.99 2.07 1x63A3 GLU 63 HG2 -0.04 -0.00 0.16 -0.04 2.34 2.42 1x63A3 GLU 63 HG3 -0.00 0.03 0.07 -0.04 2.34 2.39 1x63A3 ASP 64 H -0.16 0.65 0.01 -0.55 8.40 8.35 1x63A3 ASP 64 HA -0.29 0.19 0.73 -0.75 4.63 4.51 1x63A3 ASP 64 HB2 0.12 0.05 -0.01 -0.04 2.71 2.83 1x63A3 ASP 64 HB3 -0.29 -0.19 0.05 -0.04 2.70 2.23 1x63A3 PHE 65 H -0.26 0.14 0.06 -0.55 8.34 7.72 1x63A3 PHE 65 HA -0.04 0.18 0.83 -0.75 4.62 4.83 1x63A3 PHE 65 HB2 -0.51 0.06 0.11 -0.04 3.15 2.77 1x63A3 PHE 65 HB3 -0.63 0.01 -0.04 -0.04 3.06 2.36 1x63A3 PHE 65 HD2 -0.34 -0.02 -0.09 -0.04 7.28 6.78 1x63A3 PHE 65 HE2 -0.48 -0.01 -0.11 -0.04 7.38 6.74 1x63A3 PHE 65 HZ -0.33 0.02 -0.11 -0.04 7.32 6.87 1x63A3 TYR 66 H 0.42 0.48 0.09 -0.55 8.29 8.73 1x63A3 TYR 66 HA 0.07 -0.13 0.82 -0.75 4.56 4.57 1x63A3 TYR 66 HB2 0.25 0.21 0.17 -0.04 3.06 3.64 1x63A3 TYR 66 HB3 0.19 -0.00 -0.03 -0.04 2.98 3.11 1x63A3 TYR 66 HD2 0.09 0.01 -0.02 -0.04 7.15 7.18 1x63A3 TYR 66 HE2 0.02 0.06 -0.06 -0.04 6.85 6.83 1x63A3 CYS 67 H 0.12 -0.01 0.24 -0.55 8.50 8.30 1x63A3 CYS 67 HA 0.22 0.24 0.57 -0.75 4.58 4.86 1x63A3 CYS 67 HB2 0.09 0.12 0.10 -0.04 2.97 3.25 1x63A3 CYS 67 HB3 0.01 0.09 0.11 -0.04 2.97 3.14 1x63A3 VAL 68 H 0.26 0.46 0.14 -0.55 8.24 8.55 1x63A3 VAL 68 HA 0.45 0.09 0.21 -0.75 4.13 4.13 1x63A3 VAL 68 HB 0.16 -0.06 0.14 -0.04 2.12 2.32 1x63A3 VAL 68 HG13 0.16 0.02 -0.16 -0.04 0.97 0.96 1x63A3 VAL 68 HG23 0.23 0.03 -0.08 -0.04 0.95 1.09 1x63A3 THR 69 H 0.12 0.14 -0.13 -0.55 8.28 7.85 1x63A3 THR 69 HA 0.06 0.10 0.32 -0.75 4.39 4.12 1x63A3 THR 69 HB 0.06 -0.13 0.08 -0.04 4.32 4.29 1x63A3 THR 69 HG23 0.03 0.02 -0.11 -0.04 1.22 1.12 1x63A3 CYS 70 H 0.10 0.02 -0.15 -0.55 8.50 7.92 1x63A3 CYS 70 HA 0.06 0.08 0.35 -0.75 4.58 4.32 1x63A3 CYS 70 HB2 0.18 -0.02 0.19 -0.04 2.97 3.28 1x63A3 CYS 70 HB3 0.30 0.04 0.01 -0.04 2.97 3.28 1x63A3 HIS 71 H 0.21 0.69 -0.32 -0.55 8.41 8.44 1x63A3 HIS 71 HA 0.18 -0.02 0.44 -0.75 4.63 4.48 1x63A3 HIS 71 HB2 -0.11 -0.05 -0.05 -0.04 3.26 3.01 1x63A3 HIS 71 HB3 -0.35 0.13 -0.06 -0.04 3.20 2.88 1x63A3 HIS 71 HD2 -0.99 0.03 -0.22 -0.04 6.97 5.74 1x63A3 HIS 71 HE1 -0.51 0.03 -0.03 -0.04 7.75 7.19 1x63A3 GLU 72 H 0.01 0.61 -0.12 -0.55 8.60 8.55 1x63A3 GLU 72 HA -0.20 -0.09 0.39 -0.75 4.29 3.63 1x63A3 GLU 72 HB2 0.00 0.10 0.16 -0.04 2.09 2.31 1x63A3 GLU 72 HB3 -0.02 -0.06 -0.10 -0.04 1.99 1.76 1x63A3 GLU 72 HG2 0.07 0.16 -0.16 -0.04 2.34 2.37 1x63A3 GLU 72 HG3 0.06 -0.09 -0.17 -0.04 2.34 2.10 1x63A3 THR 73 H -0.05 0.49 -0.11 -0.55 8.28 8.07 1x63A3 THR 73 HA -0.07 0.24 0.39 -0.75 4.39 4.21 1x63A3 THR 73 HB -0.03 -0.08 -0.04 -0.04 4.32 4.14 1x63A3 THR 73 HG23 -0.02 0.01 -0.02 -0.04 1.22 1.14 1x63A3 LYS 74 H -0.11 0.45 -0.07 -0.55 8.42 8.13 1x63A3 LYS 74 HA -0.24 0.01 0.45 -0.75 4.32 3.78 1x63A3 LYS 74 HB2 -0.17 0.04 0.14 -0.04 1.87 1.84 1x63A3 LYS 74 HB3 -0.46 -0.14 0.15 -0.04 1.79 1.30 1x63A3 LYS 74 HG2 -1.02 0.03 -0.14 -0.04 1.46 0.29 1x63A3 LYS 74 HG3 -0.35 -0.01 0.02 -0.04 1.46 1.08 1x63A3 LYS 74 HD2 -0.19 -0.07 -0.04 -0.04 1.69 1.35 1x63A3 LYS 74 HD3 -0.80 -0.04 -0.06 -0.04 1.68 0.73 1x63A3 LYS 74 HE2 -0.49 -0.06 -0.05 -0.04 2.99 2.36 1x63A3 LYS 74 HE3 -0.49 0.04 -0.05 -0.04 2.99 2.46 1x63A3 PHE 75 H -0.22 0.25 -0.03 -0.55 8.34 7.78 1x63A3 PHE 75 HA -0.18 0.10 0.74 -0.75 4.62 4.53 1x63A3 PHE 75 HB2 -0.80 -0.01 0.23 -0.04 3.15 2.53 1x63A3 PHE 75 HB3 -0.23 -0.05 0.03 -0.04 3.06 2.77 1x63A3 PHE 75 HD2 -0.23 0.04 0.07 -0.04 7.28 7.13 1x63A3 PHE 75 HE2 -0.22 -0.05 -0.04 -0.04 7.38 7.03 1x63A3 PHE 75 HZ -0.29 -0.05 -0.05 -0.04 7.32 6.88 1x63A3 ALA 76 H -0.40 0.21 0.16 -0.55 8.40 7.83 1x63A3 ALA 76 HA -0.08 -0.07 0.33 -0.75 4.34 3.76 1x63A3 ALA 76 HB3 -0.16 -0.02 0.12 -0.04 1.41 1.31 1x63A3 SER 77 H -0.04 -0.09 0.17 -0.55 8.46 7.95 1x63A3 SER 77 HA -0.05 0.22 0.64 -0.75 4.49 4.55 1x63A3 SER 77 HB2 -0.02 -0.14 0.13 -0.04 3.95 3.88 1x63A3 SER 77 HB3 -0.02 0.03 0.06 -0.04 3.93 3.96 1x63A3 GLY 78 H -0.02 -0.11 0.02 -0.55 8.43 7.77 1x63A3 GLY 78 HA2 -0.01 -0.05 0.29 -0.51 4.01 3.72 1x63A3 GLY 78 HA3 -0.02 0.19 0.34 -0.51 4.01 4.00 1x63A3 PRO 79 HA -0.00 0.03 0.43 -0.51 4.44 4.39 1x63A3 PRO 79 HB2 0.00 0.05 0.01 -0.04 2.28 2.30 1x63A3 PRO 79 HB3 0.00 -0.00 0.08 -0.04 2.02 2.06 1x63A3 PRO 79 HG2 0.01 0.04 0.11 -0.04 2.03 2.15 1x63A3 PRO 79 HG3 0.01 0.01 0.07 -0.04 2.03 2.08 1x63A3 PRO 79 HD2 0.00 0.10 0.13 -0.04 3.68 3.87 1x63A3 PRO 79 HD3 0.01 0.07 0.13 -0.04 3.65 3.81 1x63A3 SER 80 H -0.01 0.15 0.23 -0.55 8.46 8.29 1x63A3 SER 80 HA -0.01 0.10 0.56 -0.75 4.49 4.39 1x63A3 SER 80 HB2 -0.01 -0.05 -0.01 -0.04 3.95 3.85 1x63A3 SER 80 HB3 -0.01 0.13 0.06 -0.04 3.93 4.07 1x63A3 SER 81 H -0.00 0.27 0.17 -0.55 8.46 8.36 1x63A3 SER 81 HA -0.00 0.03 0.45 -0.75 4.49 4.21 1x63A3 SER 81 HB2 -0.00 -0.05 0.04 -0.04 3.95 3.90 1x63A3 SER 81 HB3 -0.00 0.17 -0.34 -0.04 3.93 3.72 1x63A3 GLY 82 H -0.00 0.15 0.04 -0.55 8.43 8.07 1x63A3 GLY 82 HA2 -0.00 0.05 0.20 -0.51 4.01 3.74 1x63A3 GLY 82 HA3 -0.00 0.07 0.16 -0.51 4.01 3.73