============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 13 0.900 16.761 6.694 -16.675 -99.200 -91.000 PHE 39 1.000 -13.110 -13.155 -4.075 -99.200 -91.000 PHE 50 1.000 -6.928 -7.018 3.058 -99.200 -91.000 TYR 54 0.840 -7.411 3.238 -1.378 -99.200 -91.000 TYR 61 0.840 -2.863 11.662 -4.188 -99.200 -91.000 PHE 63 1.000 -10.834 12.241 -3.140 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u97A17 MET 1 HA 0.00 -0.04 0.13 -0.75 4.52 3.85 1u97A17 MET 1 HB2 -0.00 -0.00 -0.01 -0.04 2.15 2.10 1u97A17 MET 1 HB3 0.00 -0.03 0.10 -0.04 2.03 2.07 1u97A17 MET 1 HG2 0.00 -0.01 0.02 -0.04 2.63 2.61 1u97A17 MET 1 HG3 0.00 -0.01 0.04 -0.04 2.56 2.55 1u97A17 MET 1 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 1u97A17 THR 2 H -0.00 0.38 0.13 -0.55 8.28 8.23 1u97A17 THR 2 HA -0.00 0.08 0.81 -0.75 4.39 4.52 1u97A17 THR 2 HB -0.00 0.03 -0.13 -0.04 4.32 4.18 1u97A17 THR 2 HG23 -0.00 0.02 -0.06 -0.04 1.22 1.14 1u97A17 GLU 3 H -0.00 0.04 0.05 -0.55 8.60 8.14 1u97A17 GLU 3 HA -0.00 0.26 0.83 -0.75 4.29 4.62 1u97A17 GLU 3 HB2 -0.00 0.08 -0.18 -0.04 2.09 1.95 1u97A17 GLU 3 HB3 -0.00 -0.18 0.09 -0.04 1.99 1.86 1u97A17 GLU 3 HG2 -0.00 -0.03 -0.11 -0.04 2.34 2.16 1u97A17 GLU 3 HG3 -0.00 -0.06 -0.49 -0.04 2.34 1.75 1u97A17 THR 4 H -0.00 0.03 0.08 -0.55 8.28 7.85 1u97A17 THR 4 HA -0.00 -0.08 0.40 -0.75 4.39 3.96 1u97A17 THR 4 HB -0.00 0.01 0.06 -0.04 4.32 4.35 1u97A17 THR 4 HG23 -0.00 -0.03 -0.01 -0.04 1.22 1.14 1u97A17 ASP 5 H -0.00 -0.00 0.02 -0.55 8.40 7.87 1u97A17 ASP 5 HA -0.00 -0.08 0.37 -0.75 4.63 4.17 1u97A17 ASP 5 HB2 -0.00 0.28 0.14 -0.04 2.71 3.09 1u97A17 ASP 5 HB3 -0.00 0.01 -0.01 -0.04 2.70 2.66 1u97A17 LYS 6 H -0.00 0.03 0.04 -0.55 8.42 7.94 1u97A17 LYS 6 HA -0.00 0.12 0.39 -0.75 4.32 4.08 1u97A17 LYS 6 HB2 -0.00 -0.03 0.15 -0.04 1.87 1.95 1u97A17 LYS 6 HB3 -0.00 0.02 -0.04 -0.04 1.79 1.73 1u97A17 LYS 6 HG2 -0.00 0.06 -0.06 -0.04 1.46 1.42 1u97A17 LYS 6 HG3 -0.00 -0.09 -0.00 -0.04 1.46 1.32 1u97A17 LYS 6 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.64 1u97A17 LYS 6 HD3 -0.00 0.03 -0.03 -0.04 1.68 1.64 1u97A17 LYS 6 HE2 -0.00 0.03 -0.04 -0.04 2.99 2.94 1u97A17 LYS 6 HE3 -0.00 -0.04 -0.02 -0.04 2.99 2.89 1u97A17 LYS 7 H -0.00 0.28 0.17 -0.55 8.42 8.31 1u97A17 LYS 7 HA -0.00 0.08 0.89 -0.75 4.32 4.54 1u97A17 LYS 7 HB2 -0.00 0.04 -0.16 -0.04 1.87 1.70 1u97A17 LYS 7 HB3 -0.00 0.03 0.13 -0.04 1.79 1.91 1u97A17 LYS 7 HG2 -0.00 -0.02 0.04 -0.04 1.46 1.44 1u97A17 LYS 7 HG3 -0.00 -0.04 -0.02 -0.04 1.46 1.36 1u97A17 LYS 7 HD2 -0.00 -0.03 -0.11 -0.04 1.69 1.50 1u97A17 LYS 7 HD3 -0.00 0.05 -0.68 -0.04 1.68 1.00 1u97A17 LYS 7 HE2 -0.00 -0.06 -0.08 -0.04 2.99 2.81 1u97A17 LYS 7 HE3 0.00 0.04 -0.01 -0.04 2.99 2.98 1u97A17 GLN 8 H -0.00 0.12 0.09 -0.55 8.47 8.14 1u97A17 GLN 8 HA -0.00 0.16 0.68 -0.75 4.36 4.44 1u97A17 GLN 8 HB2 -0.00 -0.01 0.00 -0.04 2.15 2.10 1u97A17 GLN 8 HB3 -0.00 0.01 0.02 -0.04 2.02 2.00 1u97A17 GLN 8 HG2 -0.00 -0.01 0.10 -0.04 2.40 2.45 1u97A17 GLN 8 HG3 -0.00 -0.01 -0.11 -0.04 2.39 2.23 1u97A17 GLN 8 HE21 -0.00 -0.03 -0.08 -0.04 6.97 6.81 1u97A17 GLN 8 HE22 -0.00 0.00 -0.03 -0.04 7.69 7.62 1u97A17 GLU 9 H -0.01 0.19 0.08 -0.55 8.60 8.32 1u97A17 GLU 9 HA -0.00 0.10 0.81 -0.75 4.29 4.44 1u97A17 GLU 9 HB2 -0.01 0.07 -0.19 -0.04 2.09 1.93 1u97A17 GLU 9 HB3 -0.01 0.00 0.11 -0.04 1.99 2.04 1u97A17 GLU 9 HG2 -0.02 0.05 -0.24 -0.04 2.34 2.08 1u97A17 GLU 9 HG3 -0.01 -0.01 0.03 -0.04 2.34 2.31 1u97A17 GLN 10 H -0.00 0.13 0.08 -0.55 8.47 8.13 1u97A17 GLN 10 HA -0.00 0.23 0.80 -0.75 4.36 4.63 1u97A17 GLN 10 HB2 0.00 0.01 0.03 -0.04 2.15 2.15 1u97A17 GLN 10 HB3 -0.00 -0.04 0.13 -0.04 2.02 2.06 1u97A17 GLN 10 HG2 -0.00 0.06 -0.06 -0.04 2.40 2.35 1u97A17 GLN 10 HG3 -0.00 -0.07 -0.14 -0.04 2.39 2.14 1u97A17 GLN 10 HE21 -0.00 -0.00 -0.04 -0.04 6.97 6.88 1u97A17 GLN 10 HE22 -0.00 0.01 -0.02 -0.04 7.69 7.64 1u97A17 GLU 11 H -0.00 0.11 0.12 -0.55 8.60 8.28 1u97A17 GLU 11 HA 0.01 0.02 0.42 -0.75 4.29 3.98 1u97A17 GLU 11 HB2 0.02 0.04 0.10 -0.04 2.09 2.20 1u97A17 GLU 11 HB3 0.02 0.06 0.07 -0.04 1.99 2.10 1u97A17 GLU 11 HG2 0.01 0.02 0.04 -0.04 2.34 2.36 1u97A17 GLU 11 HG3 0.01 -0.10 -0.18 -0.04 2.34 2.02 1u97A17 ASN 12 H 0.02 0.14 0.33 -0.55 8.53 8.47 1u97A17 ASN 12 HA -0.02 -0.06 0.41 -0.75 4.76 4.33 1u97A17 ASN 12 HB2 -0.04 0.01 -0.24 -0.04 2.88 2.56 1u97A17 ASN 12 HB3 -0.04 0.21 -0.08 -0.04 2.79 2.85 1u97A17 ASN 12 HD21 -0.06 0.01 -0.10 -0.04 7.03 6.84 1u97A17 ASN 12 HD22 -0.11 -0.02 -0.05 -0.04 7.74 7.52 1u97A17 HIS 13 H -0.29 0.11 0.16 -0.55 8.41 7.84 1u97A17 HIS 13 HA 0.00 0.19 0.89 -0.75 4.63 4.96 1u97A17 HIS 13 HB2 0.00 0.06 0.07 -0.04 3.26 3.35 1u97A17 HIS 13 HB3 0.00 -0.02 0.02 -0.04 3.20 3.16 1u97A17 HIS 13 HD2 0.00 0.02 -0.19 -0.04 6.97 6.75 1u97A17 HIS 13 HE1 0.00 0.01 0.03 -0.04 7.75 7.74 1u97A17 ALA 14 H 0.08 0.22 0.20 -0.55 8.40 8.35 1u97A17 ALA 14 HA 0.01 0.19 0.75 -0.75 4.34 4.54 1u97A17 ALA 14 HB3 -0.00 -0.01 0.01 -0.04 1.41 1.37 1u97A17 GLU 15 H 0.02 0.06 0.16 -0.55 8.60 8.29 1u97A17 GLU 15 HA 0.03 0.24 0.88 -0.75 4.29 4.68 1u97A17 GLU 15 HB2 0.02 -0.04 -0.02 -0.04 2.09 2.01 1u97A17 GLU 15 HB3 0.02 0.06 0.14 -0.04 1.99 2.17 1u97A17 GLU 15 HG2 0.04 0.08 -0.07 -0.04 2.34 2.34 1u97A17 GLU 15 HG3 0.06 -0.09 -0.35 -0.04 2.34 1.92 1u97A17 CYS 16 H 0.01 -0.08 0.06 -0.55 8.50 7.95 1u97A17 CYS 16 HA 0.01 0.02 0.41 -0.75 4.58 4.26 1u97A17 CYS 16 HB2 0.01 -0.02 -0.10 -0.04 2.97 2.82 1u97A17 CYS 16 HB3 0.01 0.22 0.06 -0.04 2.97 3.22 1u97A17 GLU 17 H 0.00 -0.10 0.16 -0.55 8.60 8.12 1u97A17 GLU 17 HA 0.00 0.22 0.65 -0.75 4.29 4.41 1u97A17 GLU 17 HB2 0.01 0.12 -0.28 -0.04 2.09 1.90 1u97A17 GLU 17 HB3 0.00 -0.13 0.01 -0.04 1.99 1.84 1u97A17 GLU 17 HG2 0.00 -0.02 -0.04 -0.04 2.34 2.24 1u97A17 GLU 17 HG3 0.00 0.01 -0.15 -0.04 2.34 2.15 1u97A17 ASP 18 H 0.00 -0.20 0.26 -0.55 8.40 7.92 1u97A17 ASP 18 HA 0.00 0.23 0.70 -0.75 4.63 4.80 1u97A17 ASP 18 HB2 -0.00 -0.04 -0.01 -0.04 2.71 2.62 1u97A17 ASP 18 HB3 -0.00 0.03 0.12 -0.04 2.70 2.81 1u97A17 LYS 19 H -0.00 -0.37 0.24 -0.55 8.42 7.74 1u97A17 LYS 19 HA -0.00 0.25 0.85 -0.75 4.32 4.66 1u97A17 LYS 19 HB2 -0.01 -0.03 0.10 -0.04 1.87 1.89 1u97A17 LYS 19 HB3 -0.01 -0.16 0.18 -0.04 1.79 1.77 1u97A17 LYS 19 HG2 -0.01 0.33 -0.10 -0.04 1.46 1.64 1u97A17 LYS 19 HG3 -0.01 0.01 0.08 -0.04 1.46 1.50 1u97A17 LYS 19 HD2 -0.02 -0.10 -0.01 -0.04 1.69 1.51 1u97A17 LYS 19 HD3 -0.02 0.06 -0.03 -0.04 1.68 1.65 1u97A17 LYS 19 HE2 -0.02 0.03 0.01 -0.04 2.99 2.97 1u97A17 LYS 19 HE3 -0.02 -0.10 0.02 -0.04 2.99 2.85 1u97A17 PRO 20 HA 0.01 0.09 0.41 -0.51 4.44 4.44 1u97A17 PRO 20 HB2 0.01 0.04 0.06 -0.04 2.28 2.35 1u97A17 PRO 20 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 1u97A17 PRO 20 HG2 0.00 0.02 -0.03 -0.04 2.03 1.99 1u97A17 PRO 20 HG3 0.00 0.05 0.06 -0.04 2.03 2.10 1u97A17 PRO 20 HD2 -0.00 0.05 0.22 -0.04 3.68 3.91 1u97A17 PRO 20 HD3 0.00 0.23 0.25 -0.04 3.65 4.09 1u97A17 LYS 21 H 0.01 0.26 0.15 -0.55 8.42 8.29 1u97A17 LYS 21 HA 0.01 0.16 0.62 -0.75 4.32 4.36 1u97A17 LYS 21 HB2 0.01 -0.03 0.01 -0.04 1.87 1.82 1u97A17 LYS 21 HB3 0.01 0.08 -0.19 -0.04 1.79 1.65 1u97A17 LYS 21 HG2 0.01 -0.05 -0.05 -0.04 1.46 1.33 1u97A17 LYS 21 HG3 0.01 0.04 -0.24 -0.04 1.46 1.23 1u97A17 LYS 21 HD2 0.01 -0.02 -0.08 -0.04 1.69 1.56 1u97A17 LYS 21 HD3 0.01 -0.01 -0.09 -0.04 1.68 1.55 1u97A17 LYS 21 HE2 0.01 0.00 -0.06 -0.04 2.99 2.90 1u97A17 LYS 21 HE3 0.01 0.02 -0.07 -0.04 2.99 2.91 1u97A17 PRO 22 HA 0.04 0.11 0.43 -0.51 4.44 4.51 1u97A17 PRO 22 HB2 0.00 0.01 0.15 -0.04 2.28 2.40 1u97A17 PRO 22 HB3 0.01 0.06 0.13 -0.04 2.02 2.17 1u97A17 PRO 22 HG2 0.01 -0.11 0.21 -0.04 2.03 2.09 1u97A17 PRO 22 HG3 0.00 0.07 0.14 -0.04 2.03 2.20 1u97A17 PRO 22 HD2 0.01 0.14 0.23 -0.04 3.68 4.02 1u97A17 PRO 22 HD3 0.01 0.16 0.16 -0.04 3.65 3.94 1u97A17 CYS 23 H 0.01 0.12 0.10 -0.55 8.50 8.19 1u97A17 CYS 23 HA 0.01 -0.01 0.32 -0.75 4.58 4.14 1u97A17 CYS 23 HB2 0.02 -0.07 -0.19 -0.04 2.97 2.68 1u97A17 CYS 23 HB3 0.02 0.27 -0.04 -0.04 2.97 3.18 1u97A17 CYS 24 H 0.01 -0.08 -0.61 -0.55 8.50 7.28 1u97A17 CYS 24 HA 0.02 0.17 0.72 -0.75 4.58 4.74 1u97A17 CYS 24 HB2 0.18 -0.19 0.17 -0.04 2.97 3.09 1u97A17 CYS 24 HB3 0.11 0.16 -0.11 -0.04 2.97 3.08 1u97A17 VAL 25 H -0.05 0.15 0.07 -0.55 8.24 7.86 1u97A17 VAL 25 HA -0.32 0.03 0.35 -0.75 4.13 3.43 1u97A17 VAL 25 HB -0.17 0.17 0.09 -0.04 2.12 2.17 1u97A17 VAL 25 HG13 -0.23 -0.02 -0.06 -0.04 0.97 0.63 1u97A17 VAL 25 HG23 -0.69 -0.00 -0.20 -0.04 0.95 0.01 1u97A17 CYS 26 H -0.10 0.21 0.04 -0.55 8.50 8.09 1u97A17 CYS 26 HA 0.00 0.18 0.81 -0.75 4.58 4.81 1u97A17 CYS 26 HB2 -0.01 0.02 0.07 -0.04 2.97 3.02 1u97A17 CYS 26 HB3 0.09 -0.16 0.00 -0.04 2.97 2.86 1u97A17 LYS 27 H 0.01 0.25 0.10 -0.55 8.42 8.23 1u97A17 LYS 27 HA 0.05 0.18 0.73 -0.75 4.32 4.52 1u97A17 LYS 27 HB2 0.01 0.05 0.14 -0.04 1.87 2.03 1u97A17 LYS 27 HB3 0.00 0.02 0.04 -0.04 1.79 1.81 1u97A17 LYS 27 HG2 -0.01 0.03 -0.03 -0.04 1.46 1.40 1u97A17 LYS 27 HG3 -0.02 -0.00 -0.03 -0.04 1.46 1.37 1u97A17 LYS 27 HD2 -0.02 0.04 -0.01 -0.04 1.69 1.65 1u97A17 LYS 27 HD3 -0.01 0.01 0.02 -0.04 1.68 1.65 1u97A17 LYS 27 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.95 1u97A17 LYS 27 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1u97A17 PRO 28 HA 0.02 0.12 0.42 -0.51 4.44 4.48 1u97A17 PRO 28 HB2 0.04 0.05 0.00 -0.04 2.28 2.33 1u97A17 PRO 28 HB3 0.02 0.09 0.09 -0.04 2.02 2.18 1u97A17 PRO 28 HG2 0.02 0.12 0.09 -0.04 2.03 2.21 1u97A17 PRO 28 HG3 0.01 0.09 0.10 -0.04 2.03 2.19 1u97A17 PRO 28 HD2 0.03 0.07 0.19 -0.04 3.68 3.93 1u97A17 PRO 28 HD3 0.01 0.15 0.24 -0.04 3.65 4.01 1u97A17 GLU 29 H 0.09 0.14 -0.37 -0.55 8.60 7.91 1u97A17 GLU 29 HA 0.12 0.07 0.37 -0.75 4.29 4.10 1u97A17 GLU 29 HB2 0.24 0.04 -0.06 -0.04 2.09 2.27 1u97A17 GLU 29 HB3 0.31 0.04 -0.04 -0.04 1.99 2.26 1u97A17 GLU 29 HG2 0.09 0.08 -0.05 -0.04 2.34 2.41 1u97A17 GLU 29 HG3 0.10 0.02 -0.02 -0.04 2.34 2.41 1u97A17 LYS 30 H 0.08 0.24 -0.52 -0.55 8.42 7.66 1u97A17 LYS 30 HA -0.48 0.06 0.47 -0.75 4.32 3.61 1u97A17 LYS 30 HB2 -0.01 0.09 0.18 -0.04 1.87 2.08 1u97A17 LYS 30 HB3 -0.03 0.20 0.19 -0.04 1.79 2.11 1u97A17 LYS 30 HG2 -0.07 0.01 0.02 -0.04 1.46 1.39 1u97A17 LYS 30 HG3 -0.12 -0.03 -0.15 -0.04 1.46 1.11 1u97A17 LYS 30 HD2 -0.51 -0.07 0.12 -0.04 1.69 1.19 1u97A17 LYS 30 HD3 -0.45 0.04 0.05 -0.04 1.68 1.28 1u97A17 LYS 30 HE2 -0.14 0.02 0.01 -0.04 2.99 2.83 1u97A17 LYS 30 HE3 -0.07 0.02 0.01 -0.04 2.99 2.91 1u97A17 GLU 31 H -0.02 0.31 -0.20 -0.55 8.60 8.15 1u97A17 GLU 31 HA -0.05 0.07 0.48 -0.75 4.29 4.04 1u97A17 GLU 31 HB2 -0.02 0.02 0.10 -0.04 2.09 2.15 1u97A17 GLU 31 HB3 -0.01 0.11 0.15 -0.04 1.99 2.20 1u97A17 GLU 31 HG2 -0.02 0.01 -0.00 -0.04 2.34 2.28 1u97A17 GLU 31 HG3 -0.03 -0.02 -0.13 -0.04 2.34 2.12 1u97A17 GLU 32 H 0.01 0.45 -0.12 -0.55 8.60 8.40 1u97A17 GLU 32 HA -0.09 0.06 0.42 -0.75 4.29 3.93 1u97A17 GLU 32 HB2 0.19 0.06 0.15 -0.04 2.09 2.45 1u97A17 GLU 32 HB3 0.29 -0.03 0.01 -0.04 1.99 2.22 1u97A17 GLU 32 HG2 0.06 0.22 0.07 -0.04 2.34 2.64 1u97A17 GLU 32 HG3 0.15 -0.03 -0.03 -0.04 2.34 2.39 1u97A17 ARG 33 H -0.01 0.53 -0.14 -0.55 8.46 8.30 1u97A17 ARG 33 HA -0.05 -0.02 0.37 -0.75 4.34 3.88 1u97A17 ARG 33 HB2 0.05 0.06 0.04 -0.04 1.90 2.01 1u97A17 ARG 33 HB3 -0.17 0.08 0.13 -0.04 1.80 1.80 1u97A17 ARG 33 HG2 -0.05 0.01 -0.28 -0.04 1.67 1.31 1u97A17 ARG 33 HG3 0.05 -0.10 -0.13 -0.04 1.67 1.45 1u97A17 ARG 33 HD2 0.08 0.03 -0.04 -0.04 3.22 3.25 1u97A17 ARG 33 HD3 -0.24 0.03 -0.05 -0.04 3.22 2.92 1u97A17 ASP 34 H -0.11 0.50 -0.19 -0.55 8.40 8.06 1u97A17 ASP 34 HA -0.06 0.03 0.38 -0.75 4.63 4.22 1u97A17 ASP 34 HB2 -0.08 0.09 0.16 -0.04 2.71 2.83 1u97A17 ASP 34 HB3 -0.06 0.05 0.17 -0.04 2.70 2.82 1u97A17 THR 35 H -0.08 0.56 -0.20 -0.55 8.28 8.01 1u97A17 THR 35 HA 0.08 0.02 0.41 -0.75 4.39 4.15 1u97A17 THR 35 HB -0.19 0.09 0.13 -0.04 4.32 4.31 1u97A17 THR 35 HG23 -0.28 -0.02 -0.03 -0.04 1.22 0.85 1u97A17 CYS 36 H -0.23 0.48 -0.30 -0.55 8.50 7.90 1u97A17 CYS 36 HA -0.21 -0.03 0.48 -0.75 4.58 4.07 1u97A17 CYS 36 HB2 -0.86 0.02 0.16 -0.04 2.97 2.25 1u97A17 CYS 36 HB3 -0.25 0.19 0.22 -0.04 2.97 3.08 1u97A17 ILE 37 H -0.06 0.56 -0.15 -0.55 8.25 8.05 1u97A17 ILE 37 HA -0.00 0.04 0.30 -0.75 4.18 3.77 1u97A17 ILE 37 HB -0.02 0.13 0.07 -0.04 1.89 2.04 1u97A17 ILE 37 HG12 0.00 -0.01 -0.08 -0.04 1.49 1.36 1u97A17 ILE 37 HG13 -0.02 0.20 0.04 -0.04 1.21 1.38 1u97A17 ILE 37 HG23 -0.00 -0.03 -0.13 -0.04 0.93 0.72 1u97A17 ILE 37 HD13 -0.01 -0.02 -0.07 -0.04 0.88 0.74 1u97A17 LEU 38 H 0.04 0.38 -0.28 -0.55 8.37 7.97 1u97A17 LEU 38 HA -0.02 0.04 0.47 -0.75 4.35 4.08 1u97A17 LEU 38 HB2 0.18 0.05 0.15 -0.04 1.64 1.98 1u97A17 LEU 38 HB3 -0.05 -0.04 0.01 -0.04 1.64 1.52 1u97A17 LEU 38 HG 0.01 0.17 0.01 -0.04 1.64 1.79 1u97A17 LEU 38 HD13 0.03 -0.03 -0.07 -0.04 0.93 0.82 1u97A17 LEU 38 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.79 1u97A17 PHE 39 H 0.26 0.37 -0.18 -0.55 8.34 8.23 1u97A17 PHE 39 HA -0.03 0.14 0.74 -0.75 4.62 4.71 1u97A17 PHE 39 HB2 -0.07 0.03 0.21 -0.04 3.15 3.28 1u97A17 PHE 39 HB3 -0.04 -0.04 0.01 -0.04 3.06 2.95 1u97A17 PHE 39 HD2 -0.05 0.09 0.03 -0.04 7.28 7.32 1u97A17 PHE 39 HE2 -0.03 -0.03 -0.01 -0.04 7.38 7.27 1u97A17 PHE 39 HZ -0.03 -0.02 -0.01 -0.04 7.32 7.21 1u97A17 ASN 40 H 0.11 0.25 0.20 -0.55 8.53 8.54 1u97A17 ASN 40 HA 0.05 0.01 0.49 -0.75 4.76 4.56 1u97A17 ASN 40 HB2 0.01 0.20 0.24 -0.04 2.88 3.29 1u97A17 ASN 40 HB3 0.03 -0.14 0.07 -0.04 2.79 2.71 1u97A17 ASN 40 HD21 -0.03 0.00 0.10 -0.04 7.03 7.06 1u97A17 ASN 40 HD22 -0.04 -0.03 0.06 -0.04 7.74 7.70 1u97A17 GLY 41 H 0.02 0.40 0.15 -0.55 8.43 8.45 1u97A17 GLY 41 HA2 0.00 0.36 0.34 -0.51 4.01 4.20 1u97A17 GLY 41 HA3 0.01 0.12 0.92 -0.51 4.01 4.55 1u97A17 GLN 42 H 0.01 0.22 0.18 -0.55 8.47 8.34 1u97A17 GLN 42 HA 0.02 0.17 0.67 -0.75 4.36 4.46 1u97A17 GLN 42 HB2 0.01 0.04 0.12 -0.04 2.15 2.27 1u97A17 GLN 42 HB3 0.01 0.02 0.08 -0.04 2.02 2.10 1u97A17 GLN 42 HG2 0.00 -0.03 0.10 -0.04 2.40 2.44 1u97A17 GLN 42 HG3 0.01 0.02 -0.17 -0.04 2.39 2.21 1u97A17 GLN 42 HE21 0.00 0.00 -0.01 -0.04 6.97 6.93 1u97A17 GLN 42 HE22 0.00 0.00 0.01 -0.04 7.69 7.66 1u97A17 ASP 43 H 0.01 0.04 -0.17 -0.55 8.40 7.74 1u97A17 ASP 43 HA 0.02 0.19 0.61 -0.75 4.63 4.69 1u97A17 ASP 43 HB2 0.01 0.00 0.04 -0.04 2.71 2.72 1u97A17 ASP 43 HB3 0.01 0.03 0.01 -0.04 2.70 2.71 1u97A17 SER 44 H 0.02 0.10 -0.52 -0.55 8.46 7.51 1u97A17 SER 44 HA 0.03 0.01 0.43 -0.75 4.49 4.20 1u97A17 SER 44 HB2 0.04 0.19 -0.05 -0.04 3.95 4.08 1u97A17 SER 44 HB3 0.04 -0.20 -0.05 -0.04 3.93 3.69 1u97A17 GLU 45 H 0.03 0.11 0.22 -0.55 8.60 8.42 1u97A17 GLU 45 HA 0.03 0.26 0.81 -0.75 4.29 4.64 1u97A17 GLU 45 HB2 0.02 -0.02 0.08 -0.04 2.09 2.14 1u97A17 GLU 45 HB3 0.02 0.01 0.06 -0.04 1.99 2.04 1u97A17 GLU 45 HG2 0.02 0.19 -0.09 -0.04 2.34 2.41 1u97A17 GLU 45 HG3 0.02 -0.00 -0.00 -0.04 2.34 2.31 1u97A17 LYS 46 H 0.03 0.04 0.12 -0.55 8.42 8.05 1u97A17 LYS 46 HA 0.03 0.17 0.51 -0.75 4.32 4.27 1u97A17 LYS 46 HB2 0.03 0.06 0.09 -0.04 1.87 2.01 1u97A17 LYS 46 HB3 0.03 0.03 0.12 -0.04 1.79 1.93 1u97A17 LYS 46 HG2 0.05 0.02 -0.16 -0.04 1.46 1.33 1u97A17 LYS 46 HG3 0.04 0.07 -0.02 -0.04 1.46 1.51 1u97A17 LYS 46 HD2 0.03 0.08 0.07 -0.04 1.69 1.83 1u97A17 LYS 46 HD3 0.04 -0.28 0.14 -0.04 1.68 1.53 1u97A17 LYS 46 HE2 0.03 0.05 0.02 -0.04 2.99 3.05 1u97A17 LYS 46 HE3 0.04 0.00 -0.01 -0.04 2.99 2.98 1u97A17 CYS 47 H 0.07 0.08 -0.43 -0.55 8.50 7.67 1u97A17 CYS 47 HA 0.14 0.21 0.78 -0.75 4.58 4.95 1u97A17 CYS 47 HB2 0.10 0.08 -0.01 -0.04 2.97 3.10 1u97A17 CYS 47 HB3 0.26 -0.01 0.17 -0.04 2.97 3.34 1u97A17 LYS 48 H 0.06 0.39 -0.68 -0.55 8.42 7.64 1u97A17 LYS 48 HA 0.09 0.10 0.36 -0.75 4.32 4.12 1u97A17 LYS 48 HB2 0.04 0.26 0.13 -0.04 1.87 2.27 1u97A17 LYS 48 HB3 0.03 0.01 -0.04 -0.04 1.79 1.75 1u97A17 LYS 48 HG2 0.03 0.04 0.04 -0.04 1.46 1.53 1u97A17 LYS 48 HG3 0.05 -0.16 0.13 -0.04 1.46 1.43 1u97A17 LYS 48 HD2 0.06 -0.01 0.04 -0.04 1.69 1.74 1u97A17 LYS 48 HD3 0.04 0.05 0.08 -0.04 1.68 1.80 1u97A17 LYS 48 HE2 0.03 -0.01 0.01 -0.04 2.99 2.98 1u97A17 LYS 48 HE3 0.04 -0.07 0.01 -0.04 2.99 2.93 1u97A17 GLU 49 H 0.04 0.11 -0.69 -0.55 8.60 7.52 1u97A17 GLU 49 HA -0.04 0.08 0.31 -0.75 4.29 3.88 1u97A17 GLU 49 HB2 -0.10 0.07 0.05 -0.04 2.09 2.07 1u97A17 GLU 49 HB3 -0.30 -0.00 0.01 -0.04 1.99 1.65 1u97A17 GLU 49 HG2 -0.23 0.03 -0.04 -0.04 2.34 2.06 1u97A17 GLU 49 HG3 -0.33 -0.01 -0.23 -0.04 2.34 1.73 1u97A17 PHE 50 H 0.15 0.32 -0.24 -0.55 8.34 8.02 1u97A17 PHE 50 HA 0.03 0.05 0.41 -0.75 4.62 4.36 1u97A17 PHE 50 HB2 0.01 0.10 0.10 -0.04 3.15 3.32 1u97A17 PHE 50 HB3 0.01 -0.03 -0.06 -0.04 3.06 2.94 1u97A17 PHE 50 HD2 0.00 0.08 0.00 -0.04 7.28 7.33 1u97A17 PHE 50 HE2 -0.01 -0.01 -0.00 -0.04 7.38 7.32 1u97A17 PHE 50 HZ -0.02 0.02 -0.01 -0.04 7.32 7.27 1u97A17 ILE 51 H 0.19 0.18 -0.17 -0.55 8.25 7.90 1u97A17 ILE 51 HA 0.14 0.05 0.39 -0.75 4.18 4.00 1u97A17 ILE 51 HB 0.09 0.06 0.16 -0.04 1.89 2.15 1u97A17 ILE 51 HG12 0.07 0.01 0.01 -0.04 1.49 1.54 1u97A17 ILE 51 HG13 0.11 -0.05 0.05 -0.04 1.21 1.28 1u97A17 ILE 51 HG23 0.08 0.01 -0.12 -0.04 0.93 0.86 1u97A17 ILE 51 HD13 0.06 0.02 0.01 -0.04 0.88 0.92 1u97A17 GLU 52 H 0.07 0.69 -0.02 -0.55 8.60 8.79 1u97A17 GLU 52 HA 0.05 0.04 0.38 -0.75 4.29 4.01 1u97A17 GLU 52 HB2 0.02 -0.02 0.04 -0.04 2.09 2.08 1u97A17 GLU 52 HB3 0.03 0.02 0.08 -0.04 1.99 2.08 1u97A17 GLU 52 HG2 0.01 0.12 0.17 -0.04 2.34 2.60 1u97A17 GLU 52 HG3 0.00 0.04 -0.10 -0.04 2.34 2.23 1u97A17 LYS 53 H 0.05 0.41 -0.41 -0.55 8.42 7.91 1u97A17 LYS 53 HA 0.02 0.02 0.43 -0.75 4.32 4.04 1u97A17 LYS 53 HB2 -0.03 0.09 0.15 -0.04 1.87 2.05 1u97A17 LYS 53 HB3 0.06 0.11 0.24 -0.04 1.79 2.16 1u97A17 LYS 53 HG2 0.01 -0.03 -0.01 -0.04 1.46 1.38 1u97A17 LYS 53 HG3 0.07 -0.05 -0.24 -0.04 1.46 1.19 1u97A17 LYS 53 HD2 0.01 -0.03 0.07 -0.04 1.69 1.69 1u97A17 LYS 53 HD3 -0.02 0.02 0.02 -0.04 1.68 1.66 1u97A17 LYS 53 HE2 0.02 -0.04 -0.04 -0.04 2.99 2.88 1u97A17 LYS 53 HE3 -0.00 0.03 -0.01 -0.04 2.99 2.96 1u97A17 TYR 54 H 0.21 0.62 0.02 -0.55 8.29 8.58 1u97A17 TYR 54 HA 0.04 -0.05 0.41 -0.75 4.56 4.20 1u97A17 TYR 54 HB2 0.07 0.01 0.07 -0.04 3.06 3.16 1u97A17 TYR 54 HB3 0.06 0.12 0.07 -0.04 2.98 3.19 1u97A17 TYR 54 HD2 0.05 -0.03 -0.17 -0.04 7.15 6.96 1u97A17 TYR 54 HE2 0.04 0.13 0.04 -0.04 6.85 7.03 1u97A17 LYS 55 H 0.12 0.35 -0.57 -0.55 8.42 7.77 1u97A17 LYS 55 HA 0.06 0.04 0.41 -0.75 4.32 4.08 1u97A17 LYS 55 HB2 0.09 0.07 0.06 -0.04 1.87 2.04 1u97A17 LYS 55 HB3 0.05 0.14 0.20 -0.04 1.79 2.14 1u97A17 LYS 55 HG2 0.02 -0.00 -0.25 -0.04 1.46 1.19 1u97A17 LYS 55 HG3 0.04 -0.03 -0.00 -0.04 1.46 1.42 1u97A17 LYS 55 HD2 0.04 -0.01 -0.04 -0.04 1.69 1.65 1u97A17 LYS 55 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.65 1u97A17 LYS 55 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.93 1u97A17 LYS 55 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.93 1u97A17 GLU 56 H 0.01 0.57 -0.00 -0.55 8.60 8.63 1u97A17 GLU 56 HA -0.01 0.05 0.44 -0.75 4.29 4.02 1u97A17 GLU 56 HB2 -0.00 0.07 0.17 -0.04 2.09 2.29 1u97A17 GLU 56 HB3 -0.00 -0.03 0.03 -0.04 1.99 1.95 1u97A17 GLU 56 HG2 0.01 0.25 0.15 -0.04 2.34 2.71 1u97A17 GLU 56 HG3 0.00 -0.05 0.04 -0.04 2.34 2.29 1u97A17 CYS 57 H -0.04 0.52 -0.09 -0.55 8.50 8.34 1u97A17 CYS 57 HA -0.03 0.06 0.37 -0.75 4.58 4.22 1u97A17 CYS 57 HB2 -0.16 0.00 0.14 -0.04 2.97 2.91 1u97A17 CYS 57 HB3 -0.08 -0.06 -0.05 -0.04 2.97 2.74 1u97A17 MET 58 H -0.29 0.55 -0.09 -0.55 8.47 8.10 1u97A17 MET 58 HA -0.07 -0.09 0.45 -0.75 4.52 4.06 1u97A17 MET 58 HB2 -0.77 -0.02 0.19 -0.04 2.15 1.51 1u97A17 MET 58 HB3 -0.13 0.14 0.10 -0.04 2.03 2.10 1u97A17 MET 58 HG2 0.14 -0.00 0.02 -0.04 2.63 2.74 1u97A17 MET 58 HG3 0.22 0.15 -0.00 -0.04 2.56 2.88 1u97A17 MET 58 HE3 0.10 -0.00 -0.01 -0.04 2.10 2.15 1u97A17 LYS 59 H -0.03 0.38 -0.37 -0.55 8.42 7.85 1u97A17 LYS 59 HA 0.02 0.14 0.46 -0.75 4.32 4.19 1u97A17 LYS 59 HB2 -0.01 0.12 0.15 -0.04 1.87 2.09 1u97A17 LYS 59 HB3 -0.00 0.07 0.15 -0.04 1.79 1.96 1u97A17 LYS 59 HG2 -0.01 -0.00 -0.11 -0.04 1.46 1.30 1u97A17 LYS 59 HG3 -0.02 -0.07 0.02 -0.04 1.46 1.35 1u97A17 LYS 59 HD2 -0.01 -0.05 -0.03 -0.04 1.69 1.56 1u97A17 LYS 59 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.59 1u97A17 LYS 59 HE2 -0.00 -0.05 -0.03 -0.04 2.99 2.86 1u97A17 LYS 59 HE3 -0.00 0.05 -0.01 -0.04 2.99 2.99 1u97A17 GLY 60 H 0.01 0.47 -0.23 -0.55 8.43 8.14 1u97A17 GLY 60 HA2 0.01 0.03 0.50 -0.51 4.01 4.04 1u97A17 GLY 60 HA3 0.02 0.01 0.33 -0.51 4.01 3.86 1u97A17 TYR 61 H 0.13 0.30 -0.24 -0.55 8.29 7.93 1u97A17 TYR 61 HA -0.00 0.02 0.49 -0.75 4.56 4.31 1u97A17 TYR 61 HB2 -0.02 -0.21 0.16 -0.04 3.06 2.95 1u97A17 TYR 61 HB3 -0.01 0.21 0.23 -0.04 2.98 3.38 1u97A17 TYR 61 HD2 0.01 0.03 0.00 -0.04 7.15 7.15 1u97A17 TYR 61 HE2 -0.03 -0.00 -0.05 -0.04 6.85 6.73 1u97A17 GLY 62 H 0.04 0.25 -0.10 -0.55 8.43 8.08 1u97A17 GLY 62 HA2 -0.07 0.04 0.21 -0.51 4.01 3.69 1u97A17 GLY 62 HA3 -0.26 0.15 0.91 -0.51 4.01 4.29 1u97A17 PHE 63 H 0.10 0.31 0.24 -0.55 8.34 8.45 1u97A17 PHE 63 HA -0.01 0.01 0.63 -0.75 4.62 4.50 1u97A17 PHE 63 HB2 0.05 0.06 -0.25 -0.04 3.15 2.97 1u97A17 PHE 63 HB3 0.11 0.01 0.01 -0.04 3.06 3.16 1u97A17 PHE 63 HD2 0.05 0.14 0.01 -0.04 7.28 7.44 1u97A17 PHE 63 HE2 0.04 -0.05 -0.01 -0.04 7.38 7.33 1u97A17 PHE 63 HZ 0.04 -0.05 0.00 -0.04 7.32 7.27 1u97A17 GLU 64 H -0.72 0.06 0.10 -0.55 8.60 7.50 1u97A17 GLU 64 HA -0.10 0.14 0.44 -0.75 4.29 4.02 1u97A17 GLU 64 HB2 -0.37 0.00 0.07 -0.04 2.09 1.75 1u97A17 GLU 64 HB3 -0.14 -0.09 0.15 -0.04 1.99 1.86 1u97A17 GLU 64 HG2 -0.12 0.05 0.01 -0.04 2.34 2.24 1u97A17 GLU 64 HG3 -0.26 -0.02 0.06 -0.04 2.34 2.08 1u97A17 VAL 65 H -0.06 0.11 0.01 -0.55 8.24 7.75 1u97A17 VAL 65 HA 0.14 0.20 0.81 -0.75 4.13 4.53 1u97A17 VAL 65 HB 0.05 -0.02 0.17 -0.04 2.12 2.27 1u97A17 VAL 65 HG13 0.15 0.00 -0.04 -0.04 0.97 1.04 1u97A17 VAL 65 HG23 0.08 0.00 -0.15 -0.04 0.95 0.84 1u97A17 PRO 66 HA 0.02 0.14 0.65 -0.51 4.44 4.74 1u97A17 PRO 66 HB2 0.03 0.13 0.07 -0.04 2.28 2.47 1u97A17 PRO 66 HB3 -0.03 0.01 0.06 -0.04 2.02 2.01 1u97A17 PRO 66 HG2 0.14 -0.04 0.10 -0.04 2.03 2.19 1u97A17 PRO 66 HG3 -0.19 0.04 0.01 -0.04 2.03 1.84 1u97A17 PRO 66 HD2 0.24 0.14 -0.03 -0.04 3.68 4.00 1u97A17 PRO 66 HD3 -0.21 0.00 -0.55 -0.04 3.65 2.84 1u97A17 SER 67 H 0.15 0.04 0.07 -0.55 8.46 8.17 1u97A17 SER 67 HA 0.10 -0.00 0.30 -0.75 4.49 4.13 1u97A17 SER 67 HB2 0.07 -0.09 0.18 -0.04 3.95 4.06 1u97A17 SER 67 HB3 0.13 -0.02 -0.08 -0.04 3.93 3.91 1u97A17 ALA 68 H 0.04 0.19 0.20 -0.55 8.40 8.29 1u97A17 ALA 68 HA 0.03 0.20 0.55 -0.75 4.34 4.36 1u97A17 ALA 68 HB3 0.03 0.01 -0.06 -0.04 1.41 1.35 1u97A17 ASN 69 H 0.01 0.20 0.05 -0.55 8.53 8.25 1u97A17 ASN 69 HA 0.01 0.26 0.72 -0.75 4.76 4.99 1u97A17 ASN 69 HB2 0.01 0.04 -0.04 -0.04 2.88 2.85 1u97A17 ASN 69 HB3 0.01 0.01 0.08 -0.04 2.79 2.85 1u97A17 ASN 69 HD21 0.00 -0.01 0.04 -0.04 7.03 7.01 1u97A17 ASN 69 HD22 -0.00 0.01 0.02 -0.04 7.74 7.73