============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 7 1.000 86.279 52.304 67.947 -99.200 -91.000 TYR 10 0.840 75.943 50.159 60.716 -99.200 -91.000 HIS 13 0.900 80.292 55.637 54.176 -99.200 -91.000 HIS 17 0.900 79.003 46.539 64.324 -99.200 -91.000 HIS 20 0.900 84.653 51.472 61.150 -99.200 -91.000 TRP 35 1.040 79.536 85.339 48.026 -99.200 -91.000 TRP6 35 1.020 78.734 85.737 50.231 -99.200 -91.000 PHE 52 1.000 83.607 90.854 54.785 -99.200 -91.000 TYR 69 0.840 84.732 57.846 65.196 -99.200 -91.000 HIS 78 0.900 81.682 56.202 60.803 -99.200 -91.000 TRP 83 1.040 83.993 62.171 74.353 -99.200 -91.000 TRP6 83 1.020 84.232 60.789 72.428 -99.200 -91.000 PHE 90 1.000 93.632 59.037 68.927 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i5631 MET 1 HA 0.01 -0.11 0.22 -0.75 4.52 3.89 3i5631 MET 1 HB2 0.05 0.02 0.07 -0.04 2.15 2.24 3i5631 MET 1 HB3 0.07 -0.05 0.08 -0.04 2.03 2.10 3i5631 MET 1 HG2 0.18 -0.03 0.02 -0.04 2.63 2.76 3i5631 MET 1 HG3 0.14 -0.01 -0.21 -0.04 2.56 2.44 3i5631 MET 1 HE3 0.05 0.01 -0.07 -0.04 2.10 2.05 3i5631 GLN 2 H -0.00 0.07 0.13 -0.55 8.47 8.11 3i5631 GLN 2 HA -0.06 0.20 0.73 -0.75 4.36 4.48 3i5631 GLN 2 HB2 -0.01 -0.03 0.01 -0.04 2.15 2.09 3i5631 GLN 2 HB3 -0.01 -0.02 -0.05 -0.04 2.02 1.90 3i5631 GLN 2 HG2 -0.01 -0.04 -0.03 -0.04 2.40 2.28 3i5631 GLN 2 HG3 -0.00 -0.01 -0.01 -0.04 2.39 2.32 3i5631 GLN 2 HE21 0.01 -0.00 -0.08 -0.04 6.97 6.85 3i5631 GLN 2 HE22 0.01 -0.02 -0.08 -0.04 7.69 7.55 3i5631 MET 3 H -0.09 0.56 0.30 -0.55 8.47 8.70 3i5631 MET 3 HA 0.00 0.15 0.76 -0.75 4.52 4.67 3i5631 MET 3 HB2 0.05 0.04 -0.21 -0.04 2.15 1.99 3i5631 MET 3 HB3 -0.26 0.01 -0.07 -0.04 2.03 1.67 3i5631 MET 3 HG2 0.24 0.01 -0.28 -0.04 2.63 2.57 3i5631 MET 3 HG3 0.10 0.07 -0.08 -0.04 2.56 2.61 3i5631 MET 3 HE3 0.16 -0.00 -0.07 -0.04 2.10 2.15 3i5631 PRO 4 HA 0.16 0.00 0.63 -0.51 4.44 4.72 3i5631 PRO 4 HB2 0.20 0.22 0.01 -0.04 2.28 2.67 3i5631 PRO 4 HB3 0.09 -0.01 0.15 -0.04 2.02 2.21 3i5631 PRO 4 HG2 -0.06 0.03 0.01 -0.04 2.03 1.97 3i5631 PRO 4 HG3 -0.07 0.02 0.06 -0.04 2.03 2.00 3i5631 PRO 4 HD2 -0.05 0.12 0.21 -0.04 3.68 3.91 3i5631 PRO 4 HD3 -0.01 0.11 0.10 -0.04 3.65 3.81 3i5631 ARG 5 H 0.18 0.42 0.31 -0.55 8.46 8.82 3i5631 ARG 5 HA 0.14 0.08 0.52 -0.75 4.34 4.32 3i5631 ARG 5 HB2 0.07 -0.14 0.04 -0.04 1.90 1.82 3i5631 ARG 5 HB3 0.07 0.12 0.18 -0.04 1.80 2.13 3i5631 ARG 5 HG2 -0.03 0.04 -0.00 -0.04 1.67 1.64 3i5631 ARG 5 HG3 -0.03 -0.03 -0.13 -0.04 1.67 1.43 3i5631 ARG 5 HD2 -0.19 -0.02 0.05 -0.04 3.22 3.02 3i5631 ARG 5 HD3 -0.32 0.15 0.19 -0.04 3.22 3.19 3i5631 ARG 6 H 0.16 0.13 0.05 -0.55 8.46 8.25 3i5631 ARG 6 HA 0.09 0.46 1.03 -0.75 4.34 5.17 3i5631 ARG 6 HB2 0.08 -0.05 0.07 -0.04 1.90 1.95 3i5631 ARG 6 HB3 0.05 -0.02 -0.03 -0.04 1.80 1.76 3i5631 ARG 6 HG2 0.00 0.05 -0.11 -0.04 1.67 1.57 3i5631 ARG 6 HG3 0.02 -0.09 -0.37 -0.04 1.67 1.19 3i5631 ARG 6 HD2 0.03 -0.01 -0.03 -0.04 3.22 3.16 3i5631 ARG 6 HD3 0.01 -0.01 -0.07 -0.04 3.22 3.11 3i5631 PHE 7 H -0.05 0.66 0.28 -0.55 8.34 8.68 3i5631 PHE 7 HA 0.08 0.03 0.39 -0.75 4.62 4.36 3i5631 PHE 7 HB2 0.08 -0.04 0.12 -0.04 3.15 3.26 3i5631 PHE 7 HB3 0.09 0.12 -0.02 -0.04 3.06 3.21 3i5631 PHE 7 HD2 0.10 0.13 -0.36 -0.04 7.28 7.12 3i5631 PHE 7 HE2 0.15 -0.00 -0.16 -0.04 7.38 7.32 3i5631 PHE 7 HZ 0.41 -0.04 -0.14 -0.04 7.32 7.52 3i5631 ASN 8 H 0.25 0.14 0.14 -0.55 8.53 8.52 3i5631 ASN 8 HA 0.06 0.19 0.69 -0.75 4.76 4.95 3i5631 ASN 8 HB2 0.18 0.00 0.12 -0.04 2.88 3.14 3i5631 ASN 8 HB3 0.19 0.00 -0.07 -0.04 2.79 2.88 3i5631 ASN 8 HD21 0.09 0.03 -0.05 -0.04 7.03 7.06 3i5631 ASN 8 HD22 0.13 -0.01 0.04 -0.04 7.74 7.86 3i5631 THR 9 H -0.07 0.65 0.43 -0.55 8.28 8.74 3i5631 THR 9 HA -0.24 0.05 0.38 -0.75 4.39 3.83 3i5631 THR 9 HB 0.13 0.16 -0.10 -0.04 4.32 4.47 3i5631 THR 9 HG23 -0.58 0.03 -0.21 -0.04 1.22 0.42 3i5631 TYR 10 H -0.33 0.15 0.10 -0.55 8.29 7.66 3i5631 TYR 10 HA -0.36 -0.00 0.33 -0.75 4.56 3.77 3i5631 TYR 10 HB2 -0.19 0.00 0.03 -0.04 3.06 2.86 3i5631 TYR 10 HB3 -0.21 0.03 0.02 -0.04 2.98 2.78 3i5631 TYR 10 HD2 0.02 -0.04 -0.24 -0.04 7.15 6.84 3i5631 TYR 10 HE2 -0.02 0.09 -0.25 -0.04 6.85 6.63 3i5631 CYS 11 H -0.49 0.35 0.07 -0.55 8.50 7.88 3i5631 CYS 11 HA -0.05 0.25 0.79 -0.75 4.58 4.82 3i5631 CYS 11 HB2 0.18 0.06 0.09 -0.04 2.97 3.26 3i5631 CYS 11 HB3 -0.10 0.19 0.27 -0.04 2.97 3.29 3i5631 PRO 12 HA -0.32 0.10 0.36 -0.51 4.44 4.07 3i5631 PRO 12 HB2 -0.27 0.06 0.03 -0.04 2.28 2.06 3i5631 PRO 12 HB3 -0.16 0.04 0.05 -0.04 2.02 1.91 3i5631 PRO 12 HG2 -0.81 0.03 -0.01 -0.04 2.03 1.19 3i5631 PRO 12 HG3 -0.47 0.07 0.04 -0.04 2.03 1.62 3i5631 PRO 12 HD2 -0.42 0.10 0.20 -0.04 3.68 3.52 3i5631 PRO 12 HD3 -0.65 0.25 0.02 -0.04 3.65 3.22 3i5631 HIS 13 H -0.26 -0.03 -0.50 -0.55 8.41 7.08 3i5631 HIS 13 HA -0.04 0.20 0.61 -0.75 4.63 4.65 3i5631 HIS 13 HB2 -0.04 -0.11 0.08 -0.04 3.26 3.15 3i5631 HIS 13 HB3 -0.02 0.06 0.02 -0.04 3.20 3.21 3i5631 HIS 13 HD2 0.06 0.01 -0.15 -0.04 6.97 6.84 3i5631 HIS 13 HE1 0.03 0.01 -0.02 -0.04 7.75 7.74 3i5631 CYS 14 H -0.02 -0.01 -0.00 -0.55 8.50 7.93 3i5631 CYS 14 HA -0.00 0.15 0.40 -0.75 4.58 4.38 3i5631 CYS 14 HB2 -0.05 0.02 0.11 -0.04 2.97 3.01 3i5631 CYS 14 HB3 -0.02 0.05 0.08 -0.04 2.97 3.04 3i5631 ASN 15 H -0.21 0.22 -0.38 -0.55 8.53 7.61 3i5631 ASN 15 HA -0.14 0.02 0.19 -0.75 4.76 4.07 3i5631 ASN 15 HB2 0.01 0.05 -0.37 -0.04 2.88 2.53 3i5631 ASN 15 HB3 0.05 0.01 0.16 -0.04 2.79 2.97 3i5631 ASN 15 HD21 0.08 -0.04 0.00 -0.04 7.03 7.03 3i5631 ASN 15 HD22 0.02 0.13 -0.07 -0.04 7.74 7.78 3i5631 GLU 16 H -0.18 0.14 -0.21 -0.55 8.60 7.80 3i5631 GLU 16 HA 0.20 0.10 0.66 -0.75 4.29 4.50 3i5631 GLU 16 HB2 0.08 -0.01 0.03 -0.04 2.09 2.16 3i5631 GLU 16 HB3 0.06 0.13 -0.19 -0.04 1.99 1.94 3i5631 GLU 16 HG2 -0.01 -0.02 -0.22 -0.04 2.34 2.05 3i5631 GLU 16 HG3 0.03 -0.01 -0.27 -0.04 2.34 2.05 3i5631 HIS 17 H 0.31 0.15 0.10 -0.55 8.41 8.43 3i5631 HIS 17 HA 0.09 0.08 0.37 -0.75 4.63 4.43 3i5631 HIS 17 HB2 0.08 0.00 0.10 -0.04 3.26 3.40 3i5631 HIS 17 HB3 0.08 0.03 -0.15 -0.04 3.20 3.12 3i5631 HIS 17 HD2 0.08 0.04 -0.20 -0.04 6.97 6.84 3i5631 HIS 17 HE1 0.06 0.03 -0.05 -0.04 7.75 7.75 3i5631 GLN 18 H 0.11 0.67 0.39 -0.55 8.47 9.09 3i5631 GLN 18 HA 0.08 0.15 0.71 -0.75 4.36 4.55 3i5631 GLN 18 HB2 0.05 0.05 -0.09 -0.04 2.15 2.12 3i5631 GLN 18 HB3 -0.06 -0.07 -0.06 -0.04 2.02 1.80 3i5631 GLN 18 HG2 -0.04 -0.22 0.07 -0.04 2.40 2.16 3i5631 GLN 18 HG3 -0.00 -0.02 0.15 -0.04 2.39 2.49 3i5631 GLN 18 HE21 0.04 0.00 0.02 -0.04 6.97 6.99 3i5631 GLN 18 HE22 0.04 -0.06 0.14 -0.04 7.69 7.78 3i5631 GLU 19 H 0.02 0.14 0.14 -0.55 8.60 8.36 3i5631 GLU 19 HA 0.06 0.14 0.54 -0.75 4.29 4.27 3i5631 GLU 19 HB2 0.04 -0.02 0.07 -0.04 2.09 2.13 3i5631 GLU 19 HB3 -0.00 -0.02 0.17 -0.04 1.99 2.11 3i5631 GLU 19 HG2 0.03 0.12 -0.17 -0.04 2.34 2.27 3i5631 GLU 19 HG3 0.05 -0.03 -0.12 -0.04 2.34 2.20 3i5631 HIS 20 H 0.02 0.62 0.42 -0.55 8.41 8.93 3i5631 HIS 20 HA -0.09 0.14 0.95 -0.75 4.63 4.87 3i5631 HIS 20 HB2 -0.44 0.03 0.03 -0.04 3.26 2.85 3i5631 HIS 20 HB3 -0.14 0.05 -0.15 -0.04 3.20 2.92 3i5631 HIS 20 HD2 0.07 0.06 -0.40 -0.04 6.97 6.65 3i5631 HIS 20 HE1 -0.08 -0.07 -0.09 -0.04 7.75 7.47 3i5631 GLU 21 H -0.05 0.75 0.35 -0.55 8.60 9.11 3i5631 GLU 21 HA -0.02 0.31 1.00 -0.75 4.29 4.82 3i5631 GLU 21 HB2 -0.05 -0.03 -0.00 -0.04 2.09 1.96 3i5631 GLU 21 HB3 -0.07 -0.06 0.08 -0.04 1.99 1.90 3i5631 GLU 21 HG2 -0.09 0.12 0.05 -0.04 2.34 2.38 3i5631 GLU 21 HG3 -0.06 -0.04 -0.02 -0.04 2.34 2.17 3i5631 VAL 22 H -0.04 0.63 0.37 -0.55 8.24 8.65 3i5631 VAL 22 HA -0.19 0.31 1.17 -0.75 4.13 4.67 3i5631 VAL 22 HB 0.15 -0.01 0.01 -0.04 2.12 2.23 3i5631 VAL 22 HG13 -0.23 -0.03 -0.11 -0.04 0.97 0.57 3i5631 VAL 22 HG23 0.30 0.06 -0.14 -0.04 0.95 1.13 3i5631 GLU 23 H -0.19 0.45 0.36 -0.55 8.60 8.67 3i5631 GLU 23 HA -0.31 0.12 0.83 -0.75 4.29 4.18 3i5631 GLU 23 HB2 -0.15 0.02 -0.21 -0.04 2.09 1.71 3i5631 GLU 23 HB3 -0.11 -0.03 0.00 -0.04 1.99 1.81 3i5631 GLU 23 HG2 -0.09 0.18 -0.07 -0.04 2.34 2.32 3i5631 GLU 23 HG3 -0.12 -0.01 0.03 -0.04 2.34 2.19 3i5631 LYS 24 H -0.07 0.15 0.13 -0.55 8.42 8.08 3i5631 LYS 24 HA 0.02 0.12 0.64 -0.75 4.32 4.34 3i5631 LYS 24 HB2 0.04 -0.04 0.13 -0.04 1.87 1.96 3i5631 LYS 24 HB3 0.02 0.09 -0.04 -0.04 1.79 1.82 3i5631 LYS 24 HG2 0.08 0.01 -0.02 -0.04 1.46 1.49 3i5631 LYS 24 HG3 0.35 -0.04 -0.04 -0.04 1.46 1.69 3i5631 LYS 24 HD2 0.17 -0.03 0.03 -0.04 1.69 1.82 3i5631 LYS 24 HD3 0.05 0.01 0.01 -0.04 1.68 1.71 3i5631 LYS 24 HE2 -0.01 -0.04 0.01 -0.04 2.99 2.90 3i5631 LYS 24 HE3 0.11 0.01 -0.02 -0.04 2.99 3.04 3i5631 VAL 25 H -0.02 0.58 0.28 -0.55 8.24 8.54 3i5631 VAL 25 HA -0.02 -0.02 0.35 -0.75 4.13 3.68 3i5631 VAL 25 HB -0.01 -0.02 0.09 -0.04 2.12 2.14 3i5631 VAL 25 HG13 0.00 -0.01 -0.21 -0.04 0.97 0.72 3i5631 VAL 25 HG23 -0.00 0.03 -0.20 -0.04 0.95 0.74 3i5631 ARG 26 H -0.02 0.13 0.21 -0.55 8.46 8.23 3i5631 ARG 26 HA -0.01 0.04 0.61 -0.75 4.34 4.24 3i5631 ARG 26 HB2 -0.02 -0.04 0.15 -0.04 1.90 1.95 3i5631 ARG 26 HB3 -0.01 0.06 -0.00 -0.04 1.80 1.80 3i5631 ARG 26 HG2 -0.01 0.06 -0.01 -0.04 1.67 1.66 3i5631 ARG 26 HG3 -0.02 -0.01 0.05 -0.04 1.67 1.65 3i5631 ARG 26 HD2 -0.01 0.01 0.02 -0.04 3.22 3.19 3i5631 ARG 26 HD3 -0.01 -0.00 0.04 -0.04 3.22 3.20 3i5631 SER 27 H -0.00 0.11 0.14 -0.55 8.46 8.16 3i5631 SER 27 HA 0.00 0.00 0.42 -0.75 4.49 4.16 3i5631 SER 27 HB2 -0.00 -0.03 0.08 -0.04 3.95 3.96 3i5631 SER 27 HB3 0.00 0.06 0.03 -0.04 3.93 3.98 3i5631 GLY 28 H 0.00 0.07 0.17 -0.55 8.43 8.13 3i5631 GLY 28 HA2 0.00 0.11 0.66 -0.51 4.01 4.27 3i5631 GLY 28 HA3 0.00 0.02 0.32 -0.51 4.01 3.84 3i5631 ARG 29 H 0.00 0.11 0.13 -0.55 8.46 8.15 3i5631 ARG 29 HA 0.00 0.08 0.54 -0.75 4.34 4.20 3i5631 ARG 29 HB2 -0.00 -0.02 0.13 -0.04 1.90 1.98 3i5631 ARG 29 HB3 0.00 0.05 -0.05 -0.04 1.80 1.77 3i5631 ARG 29 HG2 -0.00 0.00 0.08 -0.04 1.67 1.71 3i5631 ARG 29 HG3 -0.00 0.01 0.02 -0.04 1.67 1.66 3i5631 ARG 29 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.18 3i5631 ARG 29 HD3 -0.00 0.02 0.00 -0.04 3.22 3.20 3i5631 GLN 30 H 0.00 0.13 0.16 -0.55 8.47 8.21 3i5631 GLN 30 HA 0.01 0.09 0.66 -0.75 4.36 4.36 3i5631 GLN 30 HB2 0.00 0.07 0.11 -0.04 2.15 2.29 3i5631 GLN 30 HB3 0.01 -0.17 0.06 -0.04 2.02 1.88 3i5631 GLN 30 HG2 0.01 -0.00 0.02 -0.04 2.40 2.39 3i5631 GLN 30 HG3 0.01 0.09 0.03 -0.04 2.39 2.48 3i5631 GLN 30 HE21 0.02 0.02 0.00 -0.04 6.97 6.96 3i5631 GLN 30 HE22 0.01 0.06 0.01 -0.04 7.69 7.73 3i5631 THR 31 H 0.01 0.03 0.20 -0.55 8.28 7.96 3i5631 THR 31 HA 0.00 0.27 0.71 -0.75 4.39 4.62 3i5631 THR 31 HB 0.01 0.08 0.01 -0.04 4.32 4.37 3i5631 THR 31 HG23 0.01 0.04 -0.00 -0.04 1.22 1.23 3i5631 GLY 32 H 0.00 -0.04 0.10 -0.55 8.43 7.94 3i5631 GLY 32 HA2 -0.02 -0.02 0.29 -0.51 4.01 3.76 3i5631 GLY 32 HA3 -0.02 0.25 0.50 -0.51 4.01 4.23 3i5631 MET 33 H 0.01 -0.11 -0.12 -0.55 8.47 7.70 3i5631 MET 33 HA -0.01 0.31 0.84 -0.75 4.52 4.91 3i5631 MET 33 HB2 0.01 -0.08 -0.05 -0.04 2.15 1.99 3i5631 MET 33 HB3 0.02 0.01 0.09 -0.04 2.03 2.11 3i5631 MET 33 HG2 -0.00 0.05 -0.03 -0.04 2.63 2.61 3i5631 MET 33 HG3 -0.00 0.11 -0.30 -0.04 2.56 2.32 3i5631 MET 33 HE3 0.00 0.02 -0.03 -0.04 2.10 2.05 3i5631 LYS 34 H 0.02 -0.10 0.01 -0.55 8.42 7.79 3i5631 LYS 34 HA 0.08 0.20 0.44 -0.75 4.32 4.29 3i5631 LYS 34 HB2 0.05 -0.04 0.13 -0.04 1.87 1.96 3i5631 LYS 34 HB3 0.11 -0.12 0.16 -0.04 1.79 1.90 3i5631 LYS 34 HG2 0.07 0.07 0.08 -0.04 1.46 1.64 3i5631 LYS 34 HG3 0.08 0.09 0.09 -0.04 1.46 1.68 3i5631 LYS 34 HD2 0.04 -0.11 -0.00 -0.04 1.69 1.58 3i5631 LYS 34 HD3 0.03 -0.08 0.10 -0.04 1.68 1.69 3i5631 LYS 34 HE2 0.03 0.01 0.04 -0.04 2.99 3.02 3i5631 LYS 34 HE3 0.04 0.07 0.04 -0.04 2.99 3.09 3i5631 TRP 35 H 0.29 0.18 0.18 -0.55 7.97 8.07 3i5631 TRP 35 HA 0.01 0.20 0.50 -0.75 4.62 4.57 3i5631 TRP 35 HB2 0.01 0.08 0.12 -0.04 3.23 3.40 3i5631 TRP 35 HB3 0.02 -0.04 0.13 -0.04 3.23 3.31 3i5631 TRP 35 HD1 0.01 0.04 0.02 -0.04 7.22 7.26 3i5631 TRP 35 HE1 0.03 0.05 -0.02 -0.04 10.20 10.21 3i5631 TRP 35 HE3 0.04 -0.08 -0.08 -0.04 7.59 7.44 3i5631 TRP 35 HZ2 0.05 0.04 -0.02 -0.04 7.44 7.47 3i5631 TRP 35 HZ3 0.05 0.02 -0.03 -0.04 7.13 7.13 3i5631 TRP 35 HH2 0.05 0.03 -0.02 -0.04 7.19 7.21 3i5631 ILE 36 H 0.17 0.08 -0.05 -0.55 8.25 7.90 3i5631 ILE 36 HA -0.61 0.14 0.45 -0.75 4.18 3.40 3i5631 ILE 36 HB 0.18 0.02 0.10 -0.04 1.89 2.15 3i5631 ILE 36 HG12 0.11 0.05 -0.01 -0.04 1.49 1.60 3i5631 ILE 36 HG13 0.08 0.03 -0.03 -0.04 1.21 1.25 3i5631 ILE 36 HG23 0.06 -0.00 -0.03 -0.04 0.93 0.91 3i5631 ILE 36 HD13 0.04 0.01 0.02 -0.04 0.88 0.91 3i5631 ASP 37 H -0.08 0.04 -0.53 -0.55 8.40 7.28 3i5631 ASP 37 HA -0.15 0.11 0.27 -0.75 4.63 4.10 3i5631 ASP 37 HB2 -0.06 0.17 -0.24 -0.04 2.71 2.54 3i5631 ASP 37 HB3 -0.08 0.18 -0.04 -0.04 2.70 2.72 3i5631 ARG 38 H -0.22 0.23 -0.37 -0.55 8.46 7.55 3i5631 ARG 38 HA -0.15 0.12 0.54 -0.75 4.34 4.10 3i5631 ARG 38 HB2 -0.17 0.07 0.16 -0.04 1.90 1.93 3i5631 ARG 38 HB3 -0.11 -0.02 -0.01 -0.04 1.80 1.62 3i5631 ARG 38 HG2 -0.05 -0.00 0.02 -0.04 1.67 1.60 3i5631 ARG 38 HG3 -0.04 0.06 -0.06 -0.04 1.67 1.58 3i5631 ARG 38 HD2 0.03 -0.03 -0.00 -0.04 3.22 3.17 3i5631 ARG 38 HD3 0.02 0.00 -0.01 -0.04 3.22 3.19 3i5631 GLN 39 H -0.57 0.34 -0.20 -0.55 8.47 7.50 3i5631 GLN 39 HA -0.32 0.05 0.49 -0.75 4.36 3.83 3i5631 GLN 39 HB2 -1.30 0.06 0.11 -0.04 2.15 0.98 3i5631 GLN 39 HB3 -0.46 0.07 0.05 -0.04 2.02 1.64 3i5631 GLN 39 HG2 -0.06 -0.03 0.08 -0.04 2.40 2.35 3i5631 GLN 39 HG3 -0.19 -0.00 0.05 -0.04 2.39 2.21 3i5631 GLN 39 HE21 0.26 -0.01 -0.00 -0.04 6.97 7.17 3i5631 GLN 39 HE22 0.20 0.01 0.01 -0.04 7.69 7.87 3i5631 ARG 40 H -0.53 0.27 -0.30 -0.55 8.46 7.34 3i5631 ARG 40 HA -1.80 0.02 0.32 -0.75 4.34 2.13 3i5631 ARG 40 HB2 -0.61 0.02 0.10 -0.04 1.90 1.37 3i5631 ARG 40 HB3 -0.38 0.11 0.13 -0.04 1.80 1.62 3i5631 ARG 40 HG2 -0.31 0.04 -0.12 -0.04 1.67 1.24 3i5631 ARG 40 HG3 -0.67 -0.02 0.03 -0.04 1.67 0.97 3i5631 ARG 40 HD2 -0.11 -0.06 -0.02 -0.04 3.22 3.00 3i5631 ARG 40 HD3 -0.13 -0.02 -0.01 -0.04 3.22 3.02 3i5631 GLU 41 H -0.29 0.26 -0.22 -0.55 8.60 7.81 3i5631 GLU 41 HA -0.17 0.06 0.31 -0.75 4.29 3.74 3i5631 GLU 41 HB2 -0.14 0.03 0.16 -0.04 2.09 2.10 3i5631 GLU 41 HB3 -0.10 -0.01 0.05 -0.04 1.99 1.89 3i5631 GLU 41 HG2 -0.11 -0.02 0.04 -0.04 2.34 2.21 3i5631 GLU 41 HG3 -0.14 0.07 0.10 -0.04 2.34 2.32 3i5631 ARG 42 H -0.20 0.28 -0.34 -0.55 8.46 7.65 3i5631 ARG 42 HA -0.07 0.04 0.36 -0.75 4.34 3.91 3i5631 ARG 42 HB2 -0.13 -0.00 0.26 -0.04 1.90 1.99 3i5631 ARG 42 HB3 -0.05 -0.04 0.02 -0.04 1.80 1.69 3i5631 ARG 42 HG2 -0.04 -0.03 0.03 -0.04 1.67 1.59 3i5631 ARG 42 HG3 -0.08 0.11 0.07 -0.04 1.67 1.73 3i5631 ARG 42 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.15 3i5631 ARG 42 HD3 0.00 -0.04 -0.01 -0.04 3.22 3.13 3i5631 ASN 43 H -0.13 0.50 0.11 -0.55 8.53 8.46 3i5631 ASN 43 HA 0.01 -0.01 0.28 -0.75 4.76 4.29 3i5631 ASN 43 HB2 0.10 0.17 0.11 -0.04 2.88 3.22 3i5631 ASN 43 HB3 0.16 -0.07 0.13 -0.04 2.79 2.97 3i5631 ASN 43 HD21 0.12 -0.05 0.03 -0.04 7.03 7.08 3i5631 ASN 43 HD22 0.22 -0.03 0.03 -0.04 7.74 7.92 3i5631 SER 44 H -0.11 0.29 -0.73 -0.55 8.46 7.36 3i5631 SER 44 HA 0.02 0.04 0.96 -0.75 4.49 4.74 3i5631 SER 44 HB2 -0.11 0.11 0.13 -0.04 3.95 4.04 3i5631 SER 44 HB3 -0.04 -0.05 -0.01 -0.04 3.93 3.79 3i5631 GLY 45 H 0.01 0.17 0.03 -0.55 8.43 8.10 3i5631 GLY 45 HA2 -0.01 0.17 0.76 -0.51 4.01 4.42 3i5631 GLY 45 HA3 -0.00 -0.05 0.31 -0.51 4.01 3.75 3i5631 ILE 46 H 0.00 0.07 0.11 -0.55 8.25 7.89 3i5631 ILE 46 HA 0.00 0.03 0.44 -0.75 4.18 3.90 3i5631 ILE 46 HB 0.00 -0.01 0.12 -0.04 1.89 1.97 3i5631 ILE 46 HG12 -0.00 0.02 0.05 -0.04 1.49 1.51 3i5631 ILE 46 HG13 -0.00 -0.03 0.10 -0.04 1.21 1.24 3i5631 ILE 46 HG23 0.00 -0.01 -0.04 -0.04 0.93 0.84 3i5631 ILE 46 HD13 0.00 0.00 0.03 -0.04 0.88 0.87 3i5631 GLY 47 H 0.00 0.06 0.19 -0.55 8.43 8.13 3i5631 GLY 47 HA2 0.01 -0.03 0.34 -0.51 4.01 3.82 3i5631 GLY 47 HA3 0.01 0.05 0.54 -0.51 4.01 4.09 3i5631 ASN 48 H 0.01 0.05 0.17 -0.55 8.53 8.22 3i5631 ASN 48 HA 0.02 0.05 0.44 -0.75 4.76 4.51 3i5631 ASN 48 HB2 0.01 0.02 0.15 -0.04 2.88 3.01 3i5631 ASN 48 HB3 0.01 0.02 0.13 -0.04 2.79 2.91 3i5631 ASN 48 HD21 0.00 0.07 0.03 -0.04 7.03 7.10 3i5631 ASN 48 HD22 0.01 0.05 0.07 -0.04 7.74 7.83 3i5631 ASP 49 H 0.04 0.13 0.11 -0.55 8.40 8.13 3i5631 ASP 49 HA 0.07 0.30 0.78 -0.75 4.63 5.02 3i5631 ASP 49 HB2 0.11 -0.04 -0.15 -0.04 2.71 2.60 3i5631 ASP 49 HB3 0.19 -0.01 0.07 -0.04 2.70 2.90 3i5631 GLY 50 H 0.02 0.07 -0.25 -0.55 8.43 7.72 3i5631 GLY 50 HA2 -0.02 0.06 0.28 -0.51 4.01 3.83 3i5631 GLY 50 HA3 -0.03 0.08 0.45 -0.51 4.01 4.00 3i5631 LYS 51 H -0.20 0.22 0.24 -0.55 8.42 8.12 3i5631 LYS 51 HA -0.15 0.09 0.37 -0.75 4.32 3.87 3i5631 LYS 51 HB2 -0.31 0.02 0.08 -0.04 1.87 1.62 3i5631 LYS 51 HB3 -0.24 -0.01 0.12 -0.04 1.79 1.62 3i5631 LYS 51 HG2 -0.71 0.03 0.11 -0.04 1.46 0.85 3i5631 LYS 51 HG3 -1.70 0.06 -0.09 -0.04 1.46 -0.31 3i5631 LYS 51 HD2 -0.26 -0.01 0.01 -0.04 1.69 1.39 3i5631 LYS 51 HD3 -0.49 0.01 -0.01 -0.04 1.68 1.15 3i5631 LYS 51 HE2 -0.52 0.01 -0.07 -0.04 2.99 2.37 3i5631 LYS 51 HE3 -0.28 0.00 -0.04 -0.04 2.99 2.64 3i5631 PHE 52 H -0.22 0.36 -0.21 -0.55 8.34 7.72 3i5631 PHE 52 HA -0.03 0.11 0.39 -0.75 4.62 4.34 3i5631 PHE 52 HB2 -0.03 0.10 0.00 -0.04 3.15 3.17 3i5631 PHE 52 HB3 -0.04 0.02 0.10 -0.04 3.06 3.10 3i5631 PHE 52 HD2 -0.05 0.11 -0.02 -0.04 7.28 7.27 3i5631 PHE 52 HE2 -0.11 -0.01 -0.07 -0.04 7.38 7.15 3i5631 PHE 52 HZ -0.24 -0.07 -0.11 -0.04 7.32 6.86 3i5631 SER 53 H 0.01 0.27 -0.85 -0.55 8.46 7.35 3i5631 SER 53 HA 0.05 0.18 0.57 -0.75 4.49 4.53 3i5631 SER 53 HB2 0.01 0.21 -0.00 -0.04 3.95 4.13 3i5631 SER 53 HB3 0.01 0.01 0.10 -0.04 3.93 4.02 3i5631 LYS 54 H -0.00 0.25 -0.36 -0.55 8.42 7.76 3i5631 LYS 54 HA -0.00 0.06 0.59 -0.75 4.32 4.22 3i5631 LYS 54 HB2 -0.02 0.11 0.04 -0.04 1.87 1.95 3i5631 LYS 54 HB3 -0.01 0.00 0.03 -0.04 1.79 1.77 3i5631 LYS 54 HG2 -0.02 -0.03 -0.02 -0.04 1.46 1.34 3i5631 LYS 54 HG3 -0.04 0.02 0.01 -0.04 1.46 1.41 3i5631 LYS 54 HD2 -0.07 0.05 0.06 -0.04 1.69 1.69 3i5631 LYS 54 HD3 -0.03 -0.01 0.00 -0.04 1.68 1.60 3i5631 LYS 54 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.88 3i5631 LYS 54 HE3 -0.06 -0.04 -0.07 -0.04 2.99 2.78 3i5631 VAL 55 H 0.00 0.12 0.14 -0.55 8.24 7.96 3i5631 VAL 55 HA 0.01 0.22 0.84 -0.75 4.13 4.45 3i5631 VAL 55 HB 0.00 0.08 0.05 -0.04 2.12 2.21 3i5631 VAL 55 HG13 0.01 0.01 -0.11 -0.04 0.97 0.83 3i5631 VAL 55 HG23 0.00 -0.02 -0.01 -0.04 0.95 0.89 3i5631 PRO 56 HA 0.00 -0.06 0.48 -0.51 4.44 4.36 3i5631 PRO 56 HB2 0.00 0.06 0.09 -0.04 2.28 2.40 3i5631 PRO 56 HB3 0.01 0.00 0.09 -0.04 2.02 2.07 3i5631 PRO 56 HG2 0.01 0.02 0.08 -0.04 2.03 2.10 3i5631 PRO 56 HG3 0.01 0.01 0.06 -0.04 2.03 2.07 3i5631 PRO 56 HD2 0.01 0.09 0.20 -0.04 3.68 3.93 3i5631 PRO 56 HD3 0.01 0.17 0.19 -0.04 3.65 3.98 3i5631 GLY 57 H 0.00 0.00 0.16 -0.55 8.43 8.05 3i5631 GLY 57 HA2 0.00 0.07 0.37 -0.51 4.01 3.94 3i5631 GLY 57 HA3 0.00 -0.05 0.38 -0.51 4.01 3.83 3i5631 GLY 58 H 0.00 0.02 0.09 -0.55 8.43 8.00 3i5631 GLY 58 HA2 0.00 0.17 0.47 -0.51 4.01 4.14 3i5631 GLY 58 HA3 0.00 -0.02 0.40 -0.51 4.01 3.88 3i5631 ASP 59 H -0.00 0.17 0.15 -0.55 8.40 8.17 3i5631 ASP 59 HA -0.00 0.18 0.83 -0.75 4.63 4.88 3i5631 ASP 59 HB2 -0.00 -0.04 -0.02 -0.04 2.71 2.61 3i5631 ASP 59 HB3 -0.00 0.15 -0.00 -0.04 2.70 2.81 3i5631 LYS 60 H -0.00 0.15 0.10 -0.55 8.42 8.12 3i5631 LYS 60 HA 0.00 0.13 0.61 -0.75 4.32 4.30 3i5631 LYS 60 HB2 -0.00 -0.03 0.06 -0.04 1.87 1.86 3i5631 LYS 60 HB3 -0.00 0.06 -0.03 -0.04 1.79 1.77 3i5631 LYS 60 HG2 0.00 0.01 0.03 -0.04 1.46 1.46 3i5631 LYS 60 HG3 0.00 -0.01 0.06 -0.04 1.46 1.48 3i5631 LYS 60 HD2 0.00 0.04 0.05 -0.04 1.69 1.74 3i5631 LYS 60 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 3i5631 LYS 60 HE2 0.01 -0.01 0.01 -0.04 2.99 2.95 3i5631 LYS 60 HE3 0.01 0.00 0.03 -0.04 2.99 2.99 3i5631 PRO 61 HA -0.00 0.08 0.35 -0.51 4.44 4.36 3i5631 PRO 61 HB2 0.00 0.03 -0.00 -0.04 2.28 2.27 3i5631 PRO 61 HB3 0.00 0.02 0.11 -0.04 2.02 2.11 3i5631 PRO 61 HG2 0.00 0.01 0.07 -0.04 2.03 2.07 3i5631 PRO 61 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 3i5631 PRO 61 HD2 0.00 0.06 0.23 -0.04 3.68 3.93 3i5631 PRO 61 HD3 0.00 0.15 0.18 -0.04 3.65 3.93 3i5631 THR 62 H -0.00 0.15 -0.36 -0.55 8.28 7.52 3i5631 THR 62 HA -0.01 0.16 0.70 -0.75 4.39 4.48 3i5631 THR 62 HB 0.00 -0.07 -0.06 -0.04 4.32 4.16 3i5631 THR 62 HG23 -0.01 0.03 -0.37 -0.04 1.22 0.83 3i5631 LYS 63 H -0.03 0.23 0.10 -0.55 8.42 8.16 3i5631 LYS 63 HA -0.03 0.05 0.66 -0.75 4.32 4.25 3i5631 LYS 63 HB2 -0.05 0.09 0.05 -0.04 1.87 1.92 3i5631 LYS 63 HB3 -0.04 -0.01 0.10 -0.04 1.79 1.79 3i5631 LYS 63 HG2 -0.02 -0.01 -0.03 -0.04 1.46 1.36 3i5631 LYS 63 HG3 -0.03 0.03 0.03 -0.04 1.46 1.45 3i5631 LYS 63 HD2 -0.02 0.00 0.02 -0.04 1.69 1.66 3i5631 LYS 63 HD3 -0.02 -0.05 -0.01 -0.04 1.68 1.57 3i5631 LYS 63 HE2 -0.01 0.09 -0.01 -0.04 2.99 3.01 3i5631 LYS 63 HE3 -0.01 0.03 0.00 -0.04 2.99 2.96 3i5631 LYS 64 H -0.05 0.07 0.08 -0.55 8.42 7.97 3i5631 LYS 64 HA -0.12 0.13 0.29 -0.75 4.32 3.87 3i5631 LYS 64 HB2 -0.04 -0.01 -0.01 -0.04 1.87 1.78 3i5631 LYS 64 HB3 -0.07 -0.00 -0.08 -0.04 1.79 1.59 3i5631 LYS 64 HG2 0.00 -0.07 -0.34 -0.04 1.46 1.01 3i5631 LYS 64 HG3 -0.01 -0.00 -0.16 -0.04 1.46 1.24 3i5631 LYS 64 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.61 3i5631 LYS 64 HD3 0.02 0.02 -0.08 -0.04 1.68 1.60 3i5631 LYS 64 HE2 0.05 0.05 -0.04 -0.04 2.99 3.01 3i5631 LYS 64 HE3 0.03 -0.01 -0.05 -0.04 2.99 2.91 3i5631 THR 65 H -0.33 0.04 0.12 -0.55 8.28 7.56 3i5631 THR 65 HA -0.34 0.09 0.61 -0.75 4.39 4.00 3i5631 THR 65 HB -1.01 -0.47 0.35 -0.04 4.32 3.15 3i5631 THR 65 HG23 -0.77 0.01 -0.07 -0.04 1.22 0.35 3i5631 ASP 66 H -0.14 0.22 0.08 -0.55 8.40 8.01 3i5631 ASP 66 HA -0.03 0.16 0.77 -0.75 4.63 4.77 3i5631 ASP 66 HB2 -0.05 0.04 -0.05 -0.04 2.71 2.61 3i5631 ASP 66 HB3 -0.04 0.00 0.23 -0.04 2.70 2.84 3i5631 LEU 67 H -0.01 0.19 -0.10 -0.55 8.37 7.89 3i5631 LEU 67 HA -0.05 0.22 0.98 -0.75 4.35 4.74 3i5631 LEU 67 HB2 -0.05 -0.01 -0.06 -0.04 1.64 1.49 3i5631 LEU 67 HB3 -0.31 0.03 -0.00 -0.04 1.64 1.31 3i5631 LEU 67 HG -0.13 -0.16 -0.23 -0.04 1.64 1.09 3i5631 LEU 67 HD13 0.02 0.02 -0.14 -0.04 0.93 0.79 3i5631 LEU 67 HD23 0.12 0.02 -0.25 -0.04 0.89 0.74 3i5631 LYS 68 H -0.17 0.48 0.32 -0.55 8.42 8.50 3i5631 LYS 68 HA 0.01 0.16 0.83 -0.75 4.32 4.57 3i5631 LYS 68 HB2 -0.07 0.11 0.07 -0.04 1.87 1.95 3i5631 LYS 68 HB3 -0.06 -0.03 -0.06 -0.04 1.79 1.60 3i5631 LYS 68 HG2 0.01 -0.01 -0.02 -0.04 1.46 1.40 3i5631 LYS 68 HG3 -0.01 0.02 -0.14 -0.04 1.46 1.29 3i5631 LYS 68 HD2 -0.03 0.00 -0.11 -0.04 1.69 1.51 3i5631 LYS 68 HD3 -0.02 -0.01 -0.07 -0.04 1.68 1.53 3i5631 LYS 68 HE2 0.01 -0.00 -0.06 -0.04 2.99 2.89 3i5631 LYS 68 HE3 -0.01 -0.02 -0.07 -0.04 2.99 2.85 3i5631 TYR 69 H 0.07 0.56 0.21 -0.55 8.29 8.59 3i5631 TYR 69 HA -0.05 0.27 0.89 -0.75 4.56 4.92 3i5631 TYR 69 HB2 -0.97 -0.01 0.14 -0.04 3.06 2.18 3i5631 TYR 69 HB3 -0.29 0.01 -0.02 -0.04 2.98 2.64 3i5631 TYR 69 HD2 -0.03 0.07 -0.13 -0.04 7.15 7.02 3i5631 TYR 69 HE2 0.33 0.01 -0.14 -0.04 6.85 7.00 3i5631 ARG 70 H -0.04 0.77 0.26 -0.55 8.46 8.90 3i5631 ARG 70 HA -0.01 0.03 0.60 -0.75 4.34 4.21 3i5631 ARG 70 HB2 -0.06 0.08 0.13 -0.04 1.90 2.00 3i5631 ARG 70 HB3 -0.06 0.07 -0.13 -0.04 1.80 1.63 3i5631 ARG 70 HG2 -0.03 -0.10 -0.18 -0.04 1.67 1.31 3i5631 ARG 70 HG3 -0.06 0.02 -0.10 -0.04 1.67 1.49 3i5631 ARG 70 HD2 -0.05 -0.00 -0.08 -0.04 3.22 3.05 3i5631 ARG 70 HD3 -0.05 0.08 -0.11 -0.04 3.22 3.10 3i5631 CYS 71 H -0.07 0.48 0.09 -0.55 8.50 8.44 3i5631 CYS 71 HA -0.87 0.08 0.48 -0.75 4.58 3.52 3i5631 CYS 71 HB2 -0.21 0.09 0.11 -0.04 2.97 2.91 3i5631 CYS 71 HB3 -0.10 -0.05 0.16 -0.04 2.97 2.94 3i5631 GLY 72 H -0.30 0.17 0.10 -0.55 8.43 7.86 3i5631 GLY 72 HA2 -0.09 0.13 0.38 -0.51 4.01 3.92 3i5631 GLY 72 HA3 -0.09 0.12 0.40 -0.51 4.01 3.93 3i5631 GLU 73 H -0.10 -0.07 -0.05 -0.55 8.60 7.84 3i5631 GLU 73 HA -0.04 0.30 0.89 -0.75 4.29 4.69 3i5631 GLU 73 HB2 -0.03 -0.02 0.06 -0.04 2.09 2.06 3i5631 GLU 73 HB3 -0.03 -0.10 0.14 -0.04 1.99 1.96 3i5631 GLU 73 HG2 -0.02 0.04 -0.15 -0.04 2.34 2.17 3i5631 GLU 73 HG3 -0.02 0.04 0.03 -0.04 2.34 2.35 3i5631 CYS 74 H -0.05 -0.00 0.06 -0.55 8.50 7.96 3i5631 CYS 74 HA -0.04 0.17 0.40 -0.75 4.58 4.36 3i5631 CYS 74 HB2 -0.04 0.08 0.09 -0.04 2.97 3.06 3i5631 CYS 74 HB3 -0.02 0.01 0.10 -0.04 2.97 3.01 3i5631 GLY 75 H -0.07 -0.00 -0.49 -0.55 8.43 7.32 3i5631 GLY 75 HA2 -0.06 0.26 0.18 -0.51 4.01 3.87 3i5631 GLY 75 HA3 -0.05 0.12 0.39 -0.51 4.01 3.96 3i5631 LYS 76 H -0.06 -0.07 -0.20 -0.55 8.42 7.53 3i5631 LYS 76 HA -0.08 0.19 0.73 -0.75 4.32 4.41 3i5631 LYS 76 HB2 -0.20 -0.14 0.03 -0.04 1.87 1.52 3i5631 LYS 76 HB3 -0.41 0.09 0.03 -0.04 1.79 1.46 3i5631 LYS 76 HG2 -0.14 0.07 -0.07 -0.04 1.46 1.27 3i5631 LYS 76 HG3 -0.12 0.07 -0.19 -0.04 1.46 1.17 3i5631 LYS 76 HD2 -0.25 -0.08 -0.04 -0.04 1.69 1.28 3i5631 LYS 76 HD3 -0.41 0.02 -0.01 -0.04 1.68 1.24 3i5631 LYS 76 HE2 -0.10 0.03 -0.02 -0.04 2.99 2.85 3i5631 LYS 76 HE3 -0.08 0.03 -0.02 -0.04 2.99 2.87 3i5631 ALA 77 H -0.00 0.15 0.18 -0.55 8.40 8.18 3i5631 ALA 77 HA 0.11 0.32 1.08 -0.75 4.34 5.10 3i5631 ALA 77 HB3 0.03 -0.01 -0.04 -0.04 1.41 1.35 3i5631 HIS 78 H 0.04 0.49 0.32 -0.55 8.41 8.72 3i5631 HIS 78 HA 0.16 0.14 0.73 -0.75 4.63 4.90 3i5631 HIS 78 HB2 0.03 0.00 0.16 -0.04 3.26 3.41 3i5631 HIS 78 HB3 0.10 -0.02 -0.09 -0.04 3.20 3.14 3i5631 HIS 78 HD2 -0.05 0.10 -0.37 -0.04 6.97 6.61 3i5631 HIS 78 HE1 -0.23 0.05 -0.05 -0.04 7.75 7.47 3i5631 LEU 79 H 0.22 0.19 0.19 -0.55 8.37 8.42 3i5631 LEU 79 HA 0.21 0.19 0.99 -0.75 4.35 4.99 3i5631 LEU 79 HB2 0.11 -0.03 0.08 -0.04 1.64 1.76 3i5631 LEU 79 HB3 0.12 0.09 0.03 -0.04 1.64 1.84 3i5631 LEU 79 HG 0.11 -0.09 -0.19 -0.04 1.64 1.42 3i5631 LEU 79 HD13 0.07 -0.00 -0.03 -0.04 0.93 0.93 3i5631 LEU 79 HD23 0.08 0.03 0.03 -0.04 0.89 0.99 3i5631 ARG 80 H 0.23 0.25 0.15 -0.55 8.46 8.54 3i5631 ARG 80 HA 0.09 0.16 0.87 -0.75 4.34 4.70 3i5631 ARG 80 HB2 0.10 -0.02 -0.06 -0.04 1.90 1.88 3i5631 ARG 80 HB3 0.08 0.10 0.00 -0.04 1.80 1.94 3i5631 ARG 80 HG2 -0.03 0.04 -0.05 -0.04 1.67 1.59 3i5631 ARG 80 HG3 -0.28 -0.06 -0.33 -0.04 1.67 0.96 3i5631 ARG 80 HD2 -0.92 0.00 -0.10 -0.04 3.22 2.16 3i5631 ARG 80 HD3 -0.13 0.02 -0.04 -0.04 3.22 3.03 3i5631 GLU 81 H 0.10 0.10 0.13 -0.55 8.60 8.38 3i5631 GLU 81 HA 0.09 0.02 0.48 -0.75 4.29 4.13 3i5631 GLU 81 HB2 0.07 -0.03 0.15 -0.04 2.09 2.24 3i5631 GLU 81 HB3 0.11 -0.01 0.14 -0.04 1.99 2.19 3i5631 GLU 81 HG2 0.11 0.21 0.02 -0.04 2.34 2.64 3i5631 GLU 81 HG3 0.07 -0.04 0.08 -0.04 2.34 2.41 3i5631 GLY 82 H 0.08 0.07 0.24 -0.55 8.43 8.28 3i5631 GLY 82 HA2 0.09 0.11 0.73 -0.51 4.01 4.44 3i5631 GLY 82 HA3 -0.05 0.21 0.48 -0.51 4.01 4.14 3i5631 TRP 83 H -0.51 0.19 0.25 -0.55 7.97 7.36 3i5631 TRP 83 HA 0.02 0.16 0.81 -0.75 4.62 4.85 3i5631 TRP 83 HB2 0.01 0.03 0.04 -0.04 3.23 3.26 3i5631 TRP 83 HB3 0.02 0.05 -0.12 -0.04 3.23 3.13 3i5631 TRP 83 HD1 -0.01 0.21 -0.25 -0.04 7.22 7.13 3i5631 TRP 83 HE1 -0.02 0.05 -0.10 -0.04 10.20 10.08 3i5631 TRP 83 HE3 0.05 0.06 -0.08 -0.04 7.59 7.58 3i5631 TRP 83 HZ2 -0.02 0.05 -0.09 -0.04 7.44 7.34 3i5631 TRP 83 HZ3 0.15 0.03 -0.05 -0.04 7.13 7.22 3i5631 TRP 83 HH2 0.11 0.01 -0.08 -0.04 7.19 7.19 3i5631 ARG 84 H 0.17 0.12 0.09 -0.55 8.46 8.29 3i5631 ARG 84 HA -0.04 0.15 0.28 -0.75 4.34 3.98 3i5631 ARG 84 HB2 0.09 -0.03 0.11 -0.04 1.90 2.02 3i5631 ARG 84 HB3 0.03 0.03 -0.10 -0.04 1.80 1.72 3i5631 ARG 84 HG2 0.01 0.08 -0.20 -0.04 1.67 1.51 3i5631 ARG 84 HG3 0.05 -0.08 -0.02 -0.04 1.67 1.58 3i5631 ARG 84 HD2 0.04 -0.02 -0.01 -0.04 3.22 3.20 3i5631 ARG 84 HD3 0.03 0.01 -0.04 -0.04 3.22 3.17 3i5631 ALA 85 H -0.08 0.59 0.18 -0.55 8.40 8.53 3i5631 ALA 85 HA 0.04 0.04 0.60 -0.75 4.34 4.27 3i5631 ALA 85 HB3 -0.10 0.04 -0.11 -0.04 1.41 1.21 3i5631 GLY 86 H 0.01 0.15 0.10 -0.55 8.43 8.15 3i5631 GLY 86 HA2 -0.02 0.03 0.48 -0.51 4.01 3.99 3i5631 GLY 86 HA3 -0.01 0.01 0.34 -0.51 4.01 3.84 3i5631 ARG 87 H -0.02 0.26 -0.08 -0.55 8.46 8.07 3i5631 ARG 87 HA -0.04 0.09 0.55 -0.75 4.34 4.18 3i5631 ARG 87 HB2 -0.02 -0.01 -0.20 -0.04 1.90 1.63 3i5631 ARG 87 HB3 -0.02 0.02 -0.04 -0.04 1.80 1.72 3i5631 ARG 87 HG2 -0.03 -0.00 -0.07 -0.04 1.67 1.52 3i5631 ARG 87 HG3 -0.02 0.02 0.05 -0.04 1.67 1.68 3i5631 ARG 87 HD2 -0.02 -0.01 -0.13 -0.04 3.22 3.02 3i5631 ARG 87 HD3 -0.01 -0.02 -0.06 -0.04 3.22 3.08 3i5631 LEU 88 H -0.08 0.17 0.05 -0.55 8.37 7.95 3i5631 LEU 88 HA -0.12 0.50 0.96 -0.75 4.35 4.93 3i5631 LEU 88 HB2 -0.18 -0.01 -0.13 -0.04 1.64 1.29 3i5631 LEU 88 HB3 -0.19 -0.08 0.09 -0.04 1.64 1.42 3i5631 LEU 88 HG -0.59 0.00 -0.27 -0.04 1.64 0.75 3i5631 LEU 88 HD13 -0.07 0.06 -0.12 -0.04 0.93 0.77 3i5631 LEU 88 HD23 -0.25 -0.03 -0.12 -0.04 0.89 0.45 3i5631 GLU 89 H -0.15 0.63 0.23 -0.55 8.60 8.76 3i5631 GLU 89 HA -0.11 0.12 0.91 -0.75 4.29 4.47 3i5631 GLU 89 HB2 -0.05 0.02 -0.00 -0.04 2.09 2.01 3i5631 GLU 89 HB3 -0.01 0.02 -0.02 -0.04 1.99 1.94 3i5631 GLU 89 HG2 -0.01 0.00 -0.03 -0.04 2.34 2.26 3i5631 GLU 89 HG3 -0.04 -0.00 -0.24 -0.04 2.34 2.02 3i5631 PHE 90 H 0.14 0.12 0.17 -0.55 8.34 8.22 3i5631 PHE 90 HA 0.03 0.46 1.04 -0.75 4.62 5.40 3i5631 PHE 90 HB2 0.01 -0.06 0.08 -0.04 3.15 3.15 3i5631 PHE 90 HB3 0.03 -0.04 -0.02 -0.04 3.06 2.99 3i5631 PHE 90 HD2 0.02 0.04 -0.13 -0.04 7.28 7.17 3i5631 PHE 90 HE2 -0.00 -0.01 -0.14 -0.04 7.38 7.18 3i5631 PHE 90 HZ -0.05 -0.08 -0.25 -0.04 7.32 6.89 3i5631 GLN 91 H 0.21 0.48 0.19 -0.55 8.47 8.81 3i5631 GLN 91 HA 0.08 0.13 0.89 -0.75 4.36 4.71 3i5631 GLN 91 HB2 0.09 -0.05 0.08 -0.04 2.15 2.22 3i5631 GLN 91 HB3 0.06 0.03 0.01 -0.04 2.02 2.08 3i5631 GLN 91 HG2 0.04 0.06 -0.19 -0.04 2.40 2.27 3i5631 GLN 91 HG3 0.04 -0.02 -0.28 -0.04 2.39 2.09 3i5631 GLN 91 HE21 0.02 0.02 -0.07 -0.04 6.97 6.90 3i5631 GLN 91 HE22 0.04 -0.03 -0.09 -0.04 7.69 7.57 3i5631 GLU 92 H 0.07 0.22 0.03 -0.55 8.60 8.38 3i5631 GLU 92 HA 0.05 0.08 0.19 -0.75 4.29 3.85 3i5631 GLU 92 HB2 0.06 0.13 -0.10 -0.04 2.09 2.14 3i5631 GLU 92 HB3 0.04 0.03 0.10 -0.04 1.99 2.11 3i5631 GLU 92 HG2 0.03 0.02 0.02 -0.04 2.34 2.38 3i5631 GLU 92 HG3 0.04 -0.04 -0.08 -0.04 2.34 2.22