============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 13 1.000 -59.300 173.729 168.061 -99.200 -91.000 PHE 21 1.000 -59.691 176.282 173.945 -99.200 -91.000 HIS 23 0.900 -65.593 174.086 166.373 -99.200 -91.000 HIS 25 0.900 -70.071 174.635 162.313 -99.200 -91.000 HIS 30 0.900 -62.271 169.342 149.574 -99.200 -91.000 HIS 42 0.900 -79.458 176.871 160.269 -99.200 -91.000 TYR 63 0.840 -46.093 178.529 177.485 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i1t31 PRO 1 HA 0.02 -0.02 0.15 -0.51 4.44 4.07 3i1t31 PRO 1 HB2 0.02 -0.03 0.13 -0.04 2.28 2.37 3i1t31 PRO 1 HB3 0.02 -0.01 0.03 -0.04 2.02 2.02 3i1t31 PRO 1 HG2 0.01 -0.01 0.02 -0.04 2.03 2.01 3i1t31 PRO 1 HG3 0.01 -0.00 0.03 -0.04 2.03 2.02 3i1t31 PRO 1 HD2 0.01 -0.01 -0.00 -0.04 3.68 3.64 3i1t31 PRO 1 HD3 0.01 -0.01 0.02 -0.04 3.65 3.63 3i1t31 LYS 2 H 0.03 0.10 0.08 -0.55 8.42 8.07 3i1t31 LYS 2 HA 0.10 0.04 0.63 -0.75 4.32 4.34 3i1t31 LYS 2 HB2 0.12 0.07 0.01 -0.04 1.87 2.03 3i1t31 LYS 2 HB3 0.10 -0.00 0.10 -0.04 1.79 1.95 3i1t31 LYS 2 HG2 0.02 -0.03 0.13 -0.04 1.46 1.53 3i1t31 LYS 2 HG3 -0.00 0.01 0.11 -0.04 1.46 1.54 3i1t31 LYS 2 HD2 0.02 -0.00 0.03 -0.04 1.69 1.69 3i1t31 LYS 2 HD3 -0.02 -0.01 0.03 -0.04 1.68 1.64 3i1t31 LYS 2 HE2 -0.14 0.02 0.01 -0.04 2.99 2.84 3i1t31 LYS 2 HE3 -0.14 0.02 -0.00 -0.04 2.99 2.83 3i1t31 ILE 3 H 0.16 0.07 0.16 -0.55 8.25 8.09 3i1t31 ILE 3 HA 0.08 0.03 0.23 -0.75 4.18 3.77 3i1t31 ILE 3 HB 0.23 -0.06 0.05 -0.04 1.89 2.07 3i1t31 ILE 3 HG12 0.04 0.03 0.09 -0.04 1.49 1.60 3i1t31 ILE 3 HG13 0.04 -0.01 0.13 -0.04 1.21 1.33 3i1t31 ILE 3 HG23 0.10 -0.03 -0.23 -0.04 0.93 0.73 3i1t31 ILE 3 HD13 -0.03 0.01 0.02 -0.04 0.88 0.85 3i1t31 LYS 4 H 0.06 0.16 0.15 -0.55 8.42 8.24 3i1t31 LYS 4 HA 0.03 0.15 0.95 -0.75 4.32 4.69 3i1t31 LYS 4 HB2 0.02 -0.01 0.06 -0.04 1.87 1.91 3i1t31 LYS 4 HB3 0.02 -0.01 0.03 -0.04 1.79 1.78 3i1t31 LYS 4 HG2 0.00 -0.01 0.03 -0.04 1.46 1.44 3i1t31 LYS 4 HG3 -0.00 0.06 0.09 -0.04 1.46 1.56 3i1t31 LYS 4 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 3i1t31 LYS 4 HD3 0.00 -0.03 -0.00 -0.04 1.68 1.61 3i1t31 LYS 4 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.94 3i1t31 LYS 4 HE3 -0.01 0.05 0.00 -0.04 2.99 2.99 3i1t31 THR 5 H 0.03 0.14 0.15 -0.55 8.28 8.06 3i1t31 THR 5 HA 0.06 0.18 0.49 -0.75 4.39 4.36 3i1t31 THR 5 HB 0.03 -0.01 0.08 -0.04 4.32 4.38 3i1t31 THR 5 HG23 0.04 0.01 -0.14 -0.04 1.22 1.08 3i1t31 VAL 6 H 0.02 0.77 0.36 -0.55 8.24 8.83 3i1t31 VAL 6 HA 0.01 0.03 0.46 -0.75 4.13 3.88 3i1t31 VAL 6 HB 0.02 0.01 0.24 -0.04 2.12 2.34 3i1t31 VAL 6 HG13 0.02 -0.10 0.04 -0.04 0.97 0.89 3i1t31 VAL 6 HG23 0.01 0.09 0.23 -0.04 0.95 1.24 3i1t31 ARG 7 H 0.01 0.29 0.35 -0.55 8.46 8.56 3i1t31 ARG 7 HA 0.01 0.05 0.08 -0.75 4.34 3.73 3i1t31 ARG 7 HB2 0.00 0.07 0.19 -0.04 1.90 2.12 3i1t31 ARG 7 HB3 -0.00 -0.03 0.03 -0.04 1.80 1.76 3i1t31 ARG 7 HG2 -0.00 0.00 0.02 -0.04 1.67 1.65 3i1t31 ARG 7 HG3 -0.00 0.02 -0.02 -0.04 1.67 1.62 3i1t31 ARG 7 HD2 0.00 -0.01 0.01 -0.04 3.22 3.17 3i1t31 ARG 7 HD3 0.00 0.03 0.01 -0.04 3.22 3.22 3i1t31 GLY 8 H 0.01 0.02 -0.31 -0.55 8.43 7.61 3i1t31 GLY 8 HA2 -0.01 0.08 0.40 -0.51 4.01 3.97 3i1t31 GLY 8 HA3 0.00 -0.00 0.29 -0.51 4.01 3.79 3i1t31 ALA 9 H 0.04 0.13 -0.04 -0.55 8.40 7.99 3i1t31 ALA 9 HA 0.08 0.01 0.20 -0.75 4.34 3.88 3i1t31 ALA 9 HB3 0.21 0.02 0.04 -0.04 1.41 1.64 3i1t31 ALA 10 H 0.03 0.42 -0.49 -0.55 8.40 7.82 3i1t31 ALA 10 HA 0.04 0.05 0.37 -0.75 4.34 4.04 3i1t31 ALA 10 HB3 0.02 0.00 -0.03 -0.04 1.41 1.36 3i1t31 LYS 11 H -0.04 0.68 -0.35 -0.55 8.42 8.16 3i1t31 LYS 11 HA -0.03 0.18 0.94 -0.75 4.32 4.65 3i1t31 LYS 11 HB2 -0.05 0.10 0.16 -0.04 1.87 2.05 3i1t31 LYS 11 HB3 -0.04 -0.08 0.18 -0.04 1.79 1.81 3i1t31 LYS 11 HG2 -0.02 -0.02 -0.00 -0.04 1.46 1.38 3i1t31 LYS 11 HG3 -0.01 0.10 -0.09 -0.04 1.46 1.41 3i1t31 LYS 11 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.58 3i1t31 LYS 11 HD3 -0.02 -0.04 0.02 -0.04 1.68 1.60 3i1t31 LYS 11 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.92 3i1t31 LYS 11 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.90 3i1t31 ARG 12 H -0.22 0.48 -0.10 -0.55 8.46 8.07 3i1t31 ARG 12 HA -0.20 0.19 0.66 -0.75 4.34 4.23 3i1t31 ARG 12 HB2 -0.65 -0.11 0.17 -0.04 1.90 1.27 3i1t31 ARG 12 HB3 -0.25 0.02 0.08 -0.04 1.80 1.61 3i1t31 ARG 12 HG2 -0.44 0.11 -0.02 -0.04 1.67 1.28 3i1t31 ARG 12 HG3 -0.39 -0.11 -0.07 -0.04 1.67 1.06 3i1t31 ARG 12 HD2 -0.14 0.00 -0.17 -0.04 3.22 2.88 3i1t31 ARG 12 HD3 -0.13 -0.00 -0.43 -0.04 3.22 2.62 3i1t31 PHE 13 H -0.08 0.25 0.02 -0.55 8.34 7.98 3i1t31 PHE 13 HA 0.05 0.22 0.83 -0.75 4.62 4.98 3i1t31 PHE 13 HB2 -0.22 0.03 0.01 -0.04 3.15 2.93 3i1t31 PHE 13 HB3 -0.35 -0.05 -0.04 -0.04 3.06 2.59 3i1t31 PHE 13 HD2 -0.02 0.05 -0.02 -0.04 7.28 7.24 3i1t31 PHE 13 HE2 -0.08 -0.09 -0.02 -0.04 7.38 7.15 3i1t31 PHE 13 HZ -0.09 -0.06 -0.04 -0.04 7.32 7.09 3i1t31 LYS 14 H 0.31 0.78 0.21 -0.55 8.42 9.16 3i1t31 LYS 14 HA 0.16 -0.01 0.79 -0.75 4.32 4.51 3i1t31 LYS 14 HB2 0.08 0.00 -0.15 -0.04 1.87 1.76 3i1t31 LYS 14 HB3 0.11 0.12 0.09 -0.04 1.79 2.07 3i1t31 LYS 14 HG2 0.09 -0.06 0.02 -0.04 1.46 1.47 3i1t31 LYS 14 HG3 0.06 -0.07 -0.01 -0.04 1.46 1.40 3i1t31 LYS 14 HD2 0.10 0.12 -0.24 -0.04 1.69 1.62 3i1t31 LYS 14 HD3 0.06 -0.03 -0.08 -0.04 1.68 1.60 3i1t31 LYS 14 HE2 0.04 -0.08 -0.03 -0.04 2.99 2.88 3i1t31 LYS 14 HE3 0.04 -0.06 -0.03 -0.04 2.99 2.91 3i1t31 LYS 15 H 0.24 0.04 0.12 -0.55 8.42 8.27 3i1t31 LYS 15 HA 0.22 0.20 0.39 -0.75 4.32 4.37 3i1t31 LYS 15 HB2 0.34 -0.04 0.13 -0.04 1.87 2.26 3i1t31 LYS 15 HB3 0.12 0.00 0.05 -0.04 1.79 1.92 3i1t31 LYS 15 HG2 -0.09 -0.16 0.13 -0.04 1.46 1.30 3i1t31 LYS 15 HG3 -0.37 0.18 0.06 -0.04 1.46 1.28 3i1t31 LYS 15 HD2 0.25 0.04 -0.00 -0.04 1.69 1.94 3i1t31 LYS 15 HD3 0.08 -0.01 0.00 -0.04 1.68 1.70 3i1t31 LYS 15 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.88 3i1t31 LYS 15 HE3 -0.08 -0.07 -0.16 -0.04 2.99 2.64 3i1t31 THR 16 H -0.05 0.29 0.12 -0.55 8.28 8.10 3i1t31 THR 16 HA 0.02 0.24 0.84 -0.75 4.39 4.74 3i1t31 THR 16 HB -0.00 -0.26 0.16 -0.04 4.32 4.18 3i1t31 THR 16 HG23 0.03 0.04 -0.26 -0.04 1.22 0.99 3i1t31 GLY 17 H -0.01 0.13 0.06 -0.55 8.43 8.06 3i1t31 GLY 17 HA2 -0.01 0.21 0.82 -0.51 4.01 4.53 3i1t31 GLY 17 HA3 -0.01 0.01 0.42 -0.51 4.01 3.92 3i1t31 LYS 18 H -0.06 0.39 -0.40 -0.55 8.42 7.81 3i1t31 LYS 18 HA -0.06 0.08 0.36 -0.75 4.32 3.95 3i1t31 LYS 18 HB2 -0.04 0.31 0.33 -0.04 1.87 2.42 3i1t31 LYS 18 HB3 -0.05 -0.09 -0.33 -0.04 1.79 1.27 3i1t31 LYS 18 HG2 -0.05 0.05 0.02 -0.04 1.46 1.45 3i1t31 LYS 18 HG3 -0.09 -0.23 -0.03 -0.04 1.46 1.07 3i1t31 LYS 18 HD2 -0.06 -0.05 0.20 -0.04 1.69 1.74 3i1t31 LYS 18 HD3 -0.04 0.11 0.10 -0.04 1.68 1.81 3i1t31 LYS 18 HE2 -0.05 0.03 0.04 -0.04 2.99 2.97 3i1t31 LYS 18 HE3 -0.08 -0.07 0.08 -0.04 2.99 2.89 3i1t31 GLY 19 H -0.11 0.15 0.12 -0.55 8.43 8.04 3i1t31 GLY 19 HA2 -0.27 0.12 0.34 -0.51 4.01 3.70 3i1t31 GLY 19 HA3 -0.19 -0.02 0.30 -0.51 4.01 3.58 3i1t31 GLY 20 H -0.17 -0.07 -0.59 -0.55 8.43 7.05 3i1t31 GLY 20 HA2 -0.18 -0.06 0.26 -0.51 4.01 3.53 3i1t31 GLY 20 HA3 -0.11 0.00 0.23 -0.51 4.01 3.63 3i1t31 PHE 21 H 0.09 -0.17 0.21 -0.55 8.34 7.92 3i1t31 PHE 21 HA 0.08 0.30 0.69 -0.75 4.62 4.93 3i1t31 PHE 21 HB2 0.03 -0.19 -0.00 -0.04 3.15 2.95 3i1t31 PHE 21 HB3 0.21 -0.01 0.00 -0.04 3.06 3.22 3i1t31 PHE 21 HD2 -0.06 -0.11 -0.14 -0.04 7.28 6.92 3i1t31 PHE 21 HE2 -0.05 -0.04 -0.09 -0.04 7.38 7.17 3i1t31 PHE 21 HZ -0.04 0.05 -0.08 -0.04 7.32 7.20 3i1t31 LYS 22 H 0.16 -0.26 0.08 -0.55 8.42 7.85 3i1t31 LYS 22 HA 0.09 -0.04 -0.15 -0.75 4.32 3.46 3i1t31 LYS 22 HB2 0.08 -0.12 -0.20 -0.04 1.87 1.58 3i1t31 LYS 22 HB3 0.09 0.17 0.04 -0.04 1.79 2.06 3i1t31 LYS 22 HG2 0.02 0.16 -0.12 -0.04 1.46 1.49 3i1t31 LYS 22 HG3 0.03 -0.15 -0.10 -0.04 1.46 1.19 3i1t31 LYS 22 HD2 0.03 -0.12 -0.05 -0.04 1.69 1.51 3i1t31 LYS 22 HD3 0.03 0.03 -0.03 -0.04 1.68 1.67 3i1t31 LYS 22 HE2 0.01 0.12 0.07 -0.04 2.99 3.16 3i1t31 LYS 22 HE3 0.02 -0.07 0.06 -0.04 2.99 2.95 3i1t31 HIS 23 H -0.04 0.38 0.27 -0.55 8.41 8.47 3i1t31 HIS 23 HA 0.09 0.31 0.83 -0.75 4.63 5.11 3i1t31 HIS 23 HB2 0.01 -0.17 0.27 -0.04 3.26 3.33 3i1t31 HIS 23 HB3 0.40 -0.10 0.07 -0.04 3.20 3.52 3i1t31 HIS 23 HD2 0.15 -0.42 0.03 -0.04 6.97 6.69 3i1t31 HIS 23 HE1 -0.23 -0.07 -0.01 -0.04 7.75 7.41 3i1t31 LYS 24 H 0.18 0.03 0.14 -0.55 8.42 8.22 3i1t31 LYS 24 HA 0.05 0.27 0.85 -0.75 4.32 4.74 3i1t31 LYS 24 HB2 0.02 -0.03 0.11 -0.04 1.87 1.93 3i1t31 LYS 24 HB3 0.06 -0.06 0.09 -0.04 1.79 1.84 3i1t31 LYS 24 HG2 0.02 0.08 0.01 -0.04 1.46 1.52 3i1t31 LYS 24 HG3 -0.00 -0.02 0.03 -0.04 1.46 1.43 3i1t31 LYS 24 HD2 0.04 0.00 0.09 -0.04 1.69 1.79 3i1t31 LYS 24 HD3 0.05 0.14 0.11 -0.04 1.68 1.94 3i1t31 LYS 24 HE2 0.00 0.00 0.03 -0.04 2.99 2.98 3i1t31 LYS 24 HE3 0.00 -0.05 0.03 -0.04 2.99 2.93 3i1t31 HIS 25 H 0.14 0.25 0.11 -0.55 8.41 8.37 3i1t31 HIS 25 HA 0.12 0.02 0.83 -0.75 4.63 4.83 3i1t31 HIS 25 HB2 0.02 0.18 0.16 -0.04 3.26 3.58 3i1t31 HIS 25 HB3 0.04 0.08 0.09 -0.04 3.20 3.36 3i1t31 HIS 25 HD2 -0.08 -0.05 -0.23 -0.04 6.97 6.56 3i1t31 HIS 25 HE1 0.05 -0.10 0.00 -0.04 7.75 7.65 3i1t31 ALA 26 H 0.05 0.06 0.03 -0.55 8.40 8.00 3i1t31 ALA 26 HA 0.05 0.03 0.39 -0.75 4.34 4.06 3i1t31 ALA 26 HB3 0.04 -0.02 0.08 -0.04 1.41 1.47 3i1t31 ASN 27 H 0.06 0.04 0.12 -0.55 8.53 8.20 3i1t31 ASN 27 HA 0.07 -0.08 0.35 -0.75 4.76 4.34 3i1t31 ASN 27 HB2 0.06 -0.11 -0.52 -0.04 2.88 2.28 3i1t31 ASN 27 HB3 0.07 0.23 0.20 -0.04 2.79 3.25 3i1t31 ASN 27 HD21 0.04 -0.05 0.00 -0.04 7.03 6.98 3i1t31 ASN 27 HD22 0.05 0.07 0.01 -0.04 7.74 7.83 3i1t31 LEU 28 H 0.05 -0.03 -0.16 -0.55 8.37 7.68 3i1t31 LEU 28 HA 0.04 0.02 0.33 -0.75 4.35 3.99 3i1t31 LEU 28 HB2 0.06 0.30 -0.39 -0.04 1.64 1.57 3i1t31 LEU 28 HB3 0.04 0.03 0.11 -0.04 1.64 1.78 3i1t31 LEU 28 HG 0.02 -0.03 0.07 -0.04 1.64 1.66 3i1t31 LEU 28 HD13 0.01 0.01 -0.04 -0.04 0.93 0.87 3i1t31 LEU 28 HD23 0.01 -0.04 -0.13 -0.04 0.89 0.69 3i1t31 ARG 29 H 0.03 -0.31 0.10 -0.55 8.46 7.73 3i1t31 ARG 29 HA -0.04 0.12 0.19 -0.75 4.34 3.85 3i1t31 ARG 29 HB2 -0.13 -0.01 0.16 -0.04 1.90 1.88 3i1t31 ARG 29 HB3 -0.05 0.32 0.37 -0.04 1.80 2.40 3i1t31 ARG 29 HG2 -0.02 -0.09 -0.39 -0.04 1.67 1.13 3i1t31 ARG 29 HG3 -0.16 -0.07 -0.21 -0.04 1.67 1.20 3i1t31 ARG 29 HD2 -0.05 -0.04 -0.07 -0.04 3.22 3.02 3i1t31 ARG 29 HD3 -0.21 -0.02 -0.08 -0.04 3.22 2.87 3i1t31 HIS 30 H 0.08 -0.23 0.04 -0.55 8.41 7.75 3i1t31 HIS 30 HA 0.00 0.29 0.90 -0.75 4.63 5.07 3i1t31 HIS 30 HB2 0.01 -0.01 0.18 -0.04 3.26 3.40 3i1t31 HIS 30 HB3 0.01 -0.24 0.28 -0.04 3.20 3.19 3i1t31 HIS 30 HD2 0.00 0.02 0.03 -0.04 6.97 6.98 3i1t31 HIS 30 HE1 0.00 0.02 -0.02 -0.04 7.75 7.71 3i1t31 ILE 31 H 0.17 0.12 0.14 -0.55 8.25 8.13 3i1t31 ILE 31 HA 0.05 0.08 0.54 -0.75 4.18 4.11 3i1t31 ILE 31 HB 0.04 0.03 0.16 -0.04 1.89 2.07 3i1t31 ILE 31 HG12 0.02 0.05 0.06 -0.04 1.49 1.59 3i1t31 ILE 31 HG13 0.03 -0.04 0.12 -0.04 1.21 1.28 3i1t31 ILE 31 HG23 0.02 -0.01 -0.03 -0.04 0.93 0.87 3i1t31 ILE 31 HD13 -0.01 0.02 0.04 -0.04 0.88 0.88 3i1t31 LEU 32 H 0.03 0.08 0.25 -0.55 8.37 8.18 3i1t31 LEU 32 HA 0.03 0.16 0.71 -0.75 4.35 4.49 3i1t31 LEU 32 HB2 0.02 0.04 -0.07 -0.04 1.64 1.59 3i1t31 LEU 32 HB3 0.02 0.06 0.07 -0.04 1.64 1.74 3i1t31 LEU 32 HG 0.04 -0.02 -1.09 -0.04 1.64 0.53 3i1t31 LEU 32 HD13 0.01 -0.00 -0.21 -0.04 0.93 0.68 3i1t31 LEU 32 HD23 0.03 -0.03 -0.09 -0.04 0.89 0.76 3i1t31 THR 33 H 0.02 -0.09 0.16 -0.55 8.28 7.83 3i1t31 THR 33 HA 0.01 0.24 0.64 -0.75 4.39 4.53 3i1t31 THR 33 HB 0.01 0.01 0.12 -0.04 4.32 4.42 3i1t31 THR 33 HG23 0.01 -0.01 0.07 -0.04 1.22 1.26 3i1t31 LYS 34 H 0.02 -0.02 -0.02 -0.55 8.42 7.84 3i1t31 LYS 34 HA 0.01 0.13 0.35 -0.75 4.32 4.06 3i1t31 LYS 34 HB2 0.01 0.03 0.01 -0.04 1.87 1.88 3i1t31 LYS 34 HB3 0.01 0.00 0.05 -0.04 1.79 1.81 3i1t31 LYS 34 HG2 0.01 -0.11 -0.00 -0.04 1.46 1.32 3i1t31 LYS 34 HG3 0.02 0.04 -0.17 -0.04 1.46 1.30 3i1t31 LYS 34 HD2 0.01 0.01 -0.06 -0.04 1.69 1.61 3i1t31 LYS 34 HD3 0.01 0.03 -0.08 -0.04 1.68 1.60 3i1t31 LYS 34 HE2 0.00 0.03 -0.02 -0.04 2.99 2.97 3i1t31 LYS 34 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 3i1t31 LYS 35 H 0.02 -0.10 -0.63 -0.55 8.42 7.15 3i1t31 LYS 35 HA 0.02 -0.03 0.34 -0.75 4.32 3.90 3i1t31 LYS 35 HB2 0.02 0.16 -0.08 -0.04 1.87 1.93 3i1t31 LYS 35 HB3 0.02 0.06 -0.06 -0.04 1.79 1.77 3i1t31 LYS 35 HG2 0.02 -0.23 -0.14 -0.04 1.46 1.08 3i1t31 LYS 35 HG3 0.03 0.02 0.07 -0.04 1.46 1.54 3i1t31 LYS 35 HD2 0.03 0.09 -0.02 -0.04 1.69 1.75 3i1t31 LYS 35 HD3 0.03 -0.07 -0.05 -0.04 1.68 1.55 3i1t31 LYS 35 HE2 0.04 0.05 0.02 -0.04 2.99 3.06 3i1t31 LYS 35 HE3 0.04 0.05 -0.01 -0.04 2.99 3.04 3i1t31 ALA 36 H 0.02 0.05 0.15 -0.55 8.40 8.06 3i1t31 ALA 36 HA 0.01 0.16 0.47 -0.75 4.34 4.23 3i1t31 ALA 36 HB3 0.02 -0.02 0.13 -0.04 1.41 1.49 3i1t31 THR 37 H 0.01 0.16 0.18 -0.55 8.28 8.08 3i1t31 THR 37 HA 0.01 0.17 0.39 -0.75 4.39 4.21 3i1t31 THR 37 HB 0.00 0.05 0.03 -0.04 4.32 4.36 3i1t31 THR 37 HG23 0.01 0.03 0.08 -0.04 1.22 1.29 3i1t31 LYS 38 H 0.03 0.07 -0.06 -0.55 8.42 7.90 3i1t31 LYS 38 HA 0.07 0.12 0.45 -0.75 4.32 4.20 3i1t31 LYS 38 HB2 0.05 0.05 0.10 -0.04 1.87 2.02 3i1t31 LYS 38 HB3 0.04 -0.11 0.11 -0.04 1.79 1.79 3i1t31 LYS 38 HG2 0.13 0.06 -0.41 -0.04 1.46 1.20 3i1t31 LYS 38 HG3 0.12 0.04 -0.04 -0.04 1.46 1.54 3i1t31 LYS 38 HD2 0.02 -0.05 -0.01 -0.04 1.69 1.60 3i1t31 LYS 38 HD3 -0.01 0.04 -0.05 -0.04 1.68 1.62 3i1t31 LYS 38 HE2 0.03 0.03 -0.01 -0.04 2.99 3.00 3i1t31 LYS 38 HE3 0.02 -0.04 0.02 -0.04 2.99 2.96 3i1t31 ARG 39 H 0.05 0.02 -0.17 -0.55 8.46 7.80 3i1t31 ARG 39 HA 0.06 0.06 0.24 -0.75 4.34 3.95 3i1t31 ARG 39 HB2 0.02 -0.04 0.09 -0.04 1.90 1.93 3i1t31 ARG 39 HB3 0.03 -0.01 0.06 -0.04 1.80 1.83 3i1t31 ARG 39 HG2 0.03 0.10 -0.14 -0.04 1.67 1.62 3i1t31 ARG 39 HG3 0.02 0.01 0.04 -0.04 1.67 1.71 3i1t31 ARG 39 HD2 0.02 -0.01 0.02 -0.04 3.22 3.21 3i1t31 ARG 39 HD3 0.02 -0.13 0.03 -0.04 3.22 3.10 3i1t31 LYS 40 H 0.04 0.28 -0.62 -0.55 8.42 7.55 3i1t31 LYS 40 HA 0.02 0.15 0.69 -0.75 4.32 4.43 3i1t31 LYS 40 HB2 0.01 0.06 0.10 -0.04 1.87 2.00 3i1t31 LYS 40 HB3 0.00 -0.01 -0.02 -0.04 1.79 1.72 3i1t31 LYS 40 HG2 0.02 -0.01 -0.05 -0.04 1.46 1.38 3i1t31 LYS 40 HG3 0.02 0.12 -0.17 -0.04 1.46 1.40 3i1t31 LYS 40 HD2 0.01 -0.04 -0.05 -0.04 1.69 1.57 3i1t31 LYS 40 HD3 0.02 -0.06 -0.05 -0.04 1.68 1.54 3i1t31 LYS 40 HE2 0.01 0.12 -0.67 -0.04 2.99 2.42 3i1t31 LYS 40 HE3 0.01 -0.11 -0.14 -0.04 2.99 2.71 3i1t31 ARG 41 H 0.01 0.60 0.14 -0.55 8.46 8.66 3i1t31 ARG 41 HA -0.05 -0.00 0.39 -0.75 4.34 3.93 3i1t31 ARG 41 HB2 -0.03 0.09 0.22 -0.04 1.90 2.14 3i1t31 ARG 41 HB3 -0.07 0.05 0.16 -0.04 1.80 1.90 3i1t31 ARG 41 HG2 -0.08 -0.01 0.14 -0.04 1.67 1.67 3i1t31 ARG 41 HG3 -0.06 -0.05 0.05 -0.04 1.67 1.56 3i1t31 ARG 41 HD2 -0.25 0.03 -0.06 -0.04 3.22 2.90 3i1t31 ARG 41 HD3 -0.14 -0.04 0.01 -0.04 3.22 3.01 3i1t31 HIS 42 H 0.08 0.20 -0.75 -0.55 8.41 7.40 3i1t31 HIS 42 HA -0.05 0.10 0.71 -0.75 4.63 4.63 3i1t31 HIS 42 HB2 -0.02 0.04 -0.07 -0.04 3.26 3.17 3i1t31 HIS 42 HB3 -0.03 -0.01 -0.01 -0.04 3.20 3.10 3i1t31 HIS 42 HD2 -0.02 0.01 0.01 -0.04 6.97 6.93 3i1t31 HIS 42 HE1 -0.01 -0.06 -0.06 -0.04 7.75 7.58 3i1t31 LEU 43 H -0.02 0.67 -0.16 -0.55 8.37 8.31 3i1t31 LEU 43 HA -0.38 0.13 0.76 -0.75 4.35 4.11 3i1t31 LEU 43 HB2 -0.01 -0.01 0.29 -0.04 1.64 1.88 3i1t31 LEU 43 HB3 -0.02 0.00 0.15 -0.04 1.64 1.73 3i1t31 LEU 43 HG 0.16 -0.04 0.07 -0.04 1.64 1.79 3i1t31 LEU 43 HD13 0.03 0.07 -0.15 -0.04 0.93 0.85 3i1t31 LEU 43 HD23 0.07 0.02 0.05 -0.04 0.89 0.99 3i1t31 ARG 44 H -0.10 0.11 -0.33 -0.55 8.46 7.59 3i1t31 ARG 44 HA -0.07 0.08 0.66 -0.75 4.34 4.26 3i1t31 ARG 44 HB2 -0.07 0.08 0.10 -0.04 1.90 1.97 3i1t31 ARG 44 HB3 -0.05 -0.07 -0.04 -0.04 1.80 1.59 3i1t31 ARG 44 HG2 -0.03 0.00 -0.01 -0.04 1.67 1.59 3i1t31 ARG 44 HG3 -0.04 0.03 -0.07 -0.04 1.67 1.54 3i1t31 ARG 44 HD2 -0.03 -0.02 -0.02 -0.04 3.22 3.11 3i1t31 ARG 44 HD3 -0.02 -0.05 -0.03 -0.04 3.22 3.07 3i1t31 PRO 45 HA -0.04 -0.01 0.40 -0.51 4.44 4.28 3i1t31 PRO 45 HB2 -0.04 0.00 -0.11 -0.04 2.28 2.09 3i1t31 PRO 45 HB3 -0.05 -0.03 0.08 -0.04 2.02 1.98 3i1t31 PRO 45 HG2 -0.10 0.16 -0.05 -0.04 2.03 2.01 3i1t31 PRO 45 HG3 -0.08 -0.01 0.05 -0.04 2.03 1.95 3i1t31 PRO 45 HD2 -0.12 -0.05 -0.09 -0.04 3.68 3.38 3i1t31 PRO 45 HD3 -0.09 0.08 0.11 -0.04 3.65 3.71 3i1t31 LYS 46 H -0.01 0.08 0.14 -0.55 8.42 8.07 3i1t31 LYS 46 HA 0.10 0.18 0.90 -0.75 4.32 4.75 3i1t31 LYS 46 HB2 -0.03 0.43 0.08 -0.04 1.87 2.31 3i1t31 LYS 46 HB3 0.03 -0.02 0.06 -0.04 1.79 1.82 3i1t31 LYS 46 HG2 0.00 -0.01 0.03 -0.04 1.46 1.44 3i1t31 LYS 46 HG3 -0.00 -0.16 0.16 -0.04 1.46 1.41 3i1t31 LYS 46 HD2 0.01 -0.09 0.03 -0.04 1.69 1.60 3i1t31 LYS 46 HD3 0.00 -0.09 0.06 -0.04 1.68 1.62 3i1t31 LYS 46 HE2 0.03 -0.03 -0.07 -0.04 2.99 2.89 3i1t31 LYS 46 HE3 0.01 0.34 -0.18 -0.04 2.99 3.13 3i1t31 ALA 47 H 0.01 0.19 0.06 -0.55 8.40 8.12 3i1t31 ALA 47 HA 0.00 0.18 0.91 -0.75 4.34 4.68 3i1t31 ALA 47 HB3 0.06 -0.02 0.07 -0.04 1.41 1.49 3i1t31 MET 48 H 0.06 0.16 0.20 -0.55 8.47 8.34 3i1t31 MET 48 HA 0.32 0.14 1.10 -0.75 4.52 5.33 3i1t31 MET 48 HB2 0.13 -0.32 0.30 -0.04 2.15 2.22 3i1t31 MET 48 HB3 0.10 -0.01 0.17 -0.04 2.03 2.25 3i1t31 MET 48 HG2 0.06 0.19 -0.01 -0.04 2.63 2.82 3i1t31 MET 48 HG3 0.01 -0.07 0.07 -0.04 2.56 2.53 3i1t31 MET 48 HE3 0.03 0.01 -0.03 -0.04 2.10 2.07 3i1t31 VAL 49 H 0.27 0.01 0.14 -0.55 8.24 8.12 3i1t31 VAL 49 HA 0.06 0.14 0.29 -0.75 4.13 3.88 3i1t31 VAL 49 HB -0.03 -0.06 0.01 -0.04 2.12 2.00 3i1t31 VAL 49 HG13 0.02 0.03 0.02 -0.04 0.97 0.99 3i1t31 VAL 49 HG23 0.06 -0.03 -0.23 -0.04 0.95 0.71 3i1t31 SER 50 H 0.01 0.08 0.04 -0.55 8.46 8.05 3i1t31 SER 50 HA 0.02 0.28 1.03 -0.75 4.49 5.06 3i1t31 SER 50 HB2 0.01 -0.01 0.12 -0.04 3.95 4.04 3i1t31 SER 50 HB3 0.03 0.16 -0.03 -0.04 3.93 4.05 3i1t31 LYS 51 H -0.01 0.26 -0.01 -0.55 8.42 8.11 3i1t31 LYS 51 HA -0.01 0.07 0.35 -0.75 4.32 3.98 3i1t31 LYS 51 HB2 -0.01 0.03 -0.11 -0.04 1.87 1.74 3i1t31 LYS 51 HB3 -0.00 -0.06 0.09 -0.04 1.79 1.78 3i1t31 LYS 51 HG2 -0.01 0.04 -0.02 -0.04 1.46 1.43 3i1t31 LYS 51 HG3 -0.01 0.00 -0.08 -0.04 1.46 1.34 3i1t31 LYS 51 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.66 3i1t31 LYS 51 HD3 -0.01 0.05 -0.01 -0.04 1.68 1.66 3i1t31 LYS 51 HE2 -0.02 0.05 0.00 -0.04 2.99 2.98 3i1t31 LYS 51 HE3 -0.02 -0.04 0.02 -0.04 2.99 2.92 3i1t31 GLY 52 H -0.00 0.30 0.42 -0.55 8.43 8.60 3i1t31 GLY 52 HA2 -0.01 0.06 0.41 -0.51 4.01 3.96 3i1t31 GLY 52 HA3 -0.01 0.07 0.40 -0.51 4.01 3.96 3i1t31 ASP 53 H -0.01 0.18 -0.30 -0.55 8.40 7.73 3i1t31 ASP 53 HA -0.03 0.13 0.37 -0.75 4.63 4.35 3i1t31 ASP 53 HB2 -0.03 -0.19 -0.05 -0.04 2.71 2.40 3i1t31 ASP 53 HB3 -0.05 0.05 0.01 -0.04 2.70 2.67 3i1t31 LEU 54 H -0.01 0.02 -0.60 -0.55 8.37 7.23 3i1t31 LEU 54 HA 0.03 -0.01 0.20 -0.75 4.35 3.82 3i1t31 LEU 54 HB2 -0.01 -0.21 -0.02 -0.04 1.64 1.36 3i1t31 LEU 54 HB3 -0.01 0.24 0.11 -0.04 1.64 1.94 3i1t31 LEU 54 HG 0.00 0.05 -0.33 -0.04 1.64 1.32 3i1t31 LEU 54 HD13 -0.07 -0.00 -0.12 -0.04 0.93 0.70 3i1t31 LEU 54 HD23 -0.05 -0.01 -0.05 -0.04 0.89 0.74 3i1t31 GLY 55 H -0.01 0.41 -0.27 -0.55 8.43 8.02 3i1t31 GLY 55 HA2 0.00 0.03 0.20 -0.51 4.01 3.73 3i1t31 GLY 55 HA3 -0.01 0.07 0.25 -0.51 4.01 3.81 3i1t31 LEU 56 H -0.03 0.49 -0.43 -0.55 8.37 7.85 3i1t31 LEU 56 HA -0.03 0.14 0.72 -0.75 4.35 4.43 3i1t31 LEU 56 HB2 -0.05 0.13 0.21 -0.04 1.64 1.88 3i1t31 LEU 56 HB3 -0.05 -0.03 -0.01 -0.04 1.64 1.51 3i1t31 LEU 56 HG -0.02 -0.00 0.02 -0.04 1.64 1.60 3i1t31 LEU 56 HD13 -0.02 0.03 -0.11 -0.04 0.93 0.79 3i1t31 LEU 56 HD23 -0.02 -0.01 0.02 -0.04 0.89 0.83 3i1t31 VAL 57 H -0.11 0.32 0.08 -0.55 8.24 7.99 3i1t31 VAL 57 HA -0.20 -0.00 0.26 -0.75 4.13 3.44 3i1t31 VAL 57 HB -0.21 0.09 0.08 -0.04 2.12 2.04 3i1t31 VAL 57 HG13 -0.94 0.01 -0.17 -0.04 0.97 -0.16 3i1t31 VAL 57 HG23 -0.61 -0.00 0.01 -0.04 0.95 0.31 3i1t31 ILE 58 H 0.02 0.47 -0.32 -0.55 8.25 7.87 3i1t31 ILE 58 HA 0.12 0.11 0.28 -0.75 4.18 3.94 3i1t31 ILE 58 HB 0.03 0.03 -0.08 -0.04 1.89 1.83 3i1t31 ILE 58 HG12 0.33 0.03 -0.05 -0.04 1.49 1.76 3i1t31 ILE 58 HG13 0.13 0.39 -0.08 -0.04 1.21 1.61 3i1t31 ILE 58 HG23 0.05 0.00 -0.06 -0.04 0.93 0.88 3i1t31 ILE 58 HD13 0.01 -0.04 -0.11 -0.04 0.88 0.70 3i1t31 ALA 59 H -0.02 0.55 -0.51 -0.55 8.40 7.87 3i1t31 ALA 59 HA -0.01 0.09 0.56 -0.75 4.34 4.22 3i1t31 ALA 59 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 3i1t31 CYS 60 H -0.06 0.28 -0.28 -0.55 8.50 7.89 3i1t31 CYS 60 HA -0.02 0.04 0.53 -0.75 4.58 4.37 3i1t31 CYS 60 HB2 -0.11 0.17 0.16 -0.04 2.97 3.14 3i1t31 CYS 60 HB3 -0.02 -0.13 0.07 -0.04 2.97 2.84 3i1t31 LEU 61 H -0.06 0.45 -0.29 -0.55 8.37 7.92 3i1t31 LEU 61 HA 0.02 -0.00 0.68 -0.75 4.35 4.29 3i1t31 LEU 61 HB2 -0.01 -0.03 0.01 -0.04 1.64 1.56 3i1t31 LEU 61 HB3 -0.01 -0.04 -0.06 -0.04 1.64 1.48 3i1t31 LEU 61 HG -0.15 -0.10 -0.19 -0.04 1.64 1.16 3i1t31 LEU 61 HD13 -0.35 0.02 -0.08 -0.04 0.93 0.47 3i1t31 LEU 61 HD23 -0.13 -0.02 -0.23 -0.04 0.89 0.47 3i1t31 PRO 62 HA -0.03 0.17 0.43 -0.51 4.44 4.50 3i1t31 PRO 62 HB2 -0.14 -0.11 0.03 -0.04 2.28 2.01 3i1t31 PRO 62 HB3 -0.12 0.03 0.03 -0.04 2.02 1.92 3i1t31 PRO 62 HG2 0.01 -0.03 -0.03 -0.04 2.03 1.94 3i1t31 PRO 62 HG3 -0.02 0.13 -0.01 -0.04 2.03 2.09 3i1t31 PRO 62 HD2 0.05 -0.01 -0.08 -0.04 3.68 3.60 3i1t31 PRO 62 HD3 0.00 0.20 -0.63 -0.04 3.65 3.19 3i1t31 TYR 63 H 0.13 0.01 -0.13 -0.55 8.29 7.75 3i1t31 TYR 63 HA 0.02 0.07 0.41 -0.75 4.56 4.30 3i1t31 TYR 63 HB2 0.01 -0.11 0.06 -0.04 3.06 2.98 3i1t31 TYR 63 HB3 0.01 0.02 -0.06 -0.04 2.98 2.91 3i1t31 TYR 63 HD2 0.01 -0.00 -0.05 -0.04 7.15 7.07 3i1t31 TYR 63 HE2 0.01 -0.02 -0.04 -0.04 6.85 6.76 3i1t31 ALA 64 H 0.15 -0.10 -0.23 -0.55 8.40 7.66 3i1t31 ALA 64 HA 0.09 0.05 0.06 -0.75 4.34 3.79 3i1t31 ALA 64 HB3 0.04 0.02 0.01 -0.04 1.41 1.43