============================================================================= 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 -18.408 3.681 -11.737 -99.200 -91.000 PHE 39 1.000 22.145 -7.850 -5.895 -99.200 -91.000 PHE 50 1.000 14.838 -2.362 3.039 -99.200 -91.000 TYR 54 0.840 7.171 3.747 0.003 -99.200 -91.000 TYR 61 0.840 1.320 13.840 10.474 -99.200 -91.000 PHE 63 1.000 1.428 15.849 -2.876 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u96A12 MET 1 HA 0.00 -0.03 0.20 -0.75 4.52 3.94 1u96A12 MET 1 HB2 0.00 -0.11 0.13 -0.04 2.15 2.12 1u96A12 MET 1 HB3 0.00 -0.01 -0.02 -0.04 2.03 1.97 1u96A12 MET 1 HG2 0.00 0.00 0.04 -0.04 2.63 2.63 1u96A12 MET 1 HG3 0.00 0.01 0.05 -0.04 2.56 2.58 1u96A12 MET 1 HE3 0.00 -0.00 0.03 -0.04 2.10 2.08 1u96A12 THR 2 H 0.00 0.16 0.12 -0.55 8.28 8.01 1u96A12 THR 2 HA 0.00 0.19 0.94 -0.75 4.39 4.76 1u96A12 THR 2 HB 0.00 0.01 -0.05 -0.04 4.32 4.25 1u96A12 THR 2 HG23 0.00 -0.01 -0.00 -0.04 1.22 1.17 1u96A12 GLU 3 H 0.00 0.20 0.06 -0.55 8.60 8.31 1u96A12 GLU 3 HA 0.00 0.14 0.88 -0.75 4.29 4.56 1u96A12 GLU 3 HB2 0.00 0.06 -0.17 -0.04 2.09 1.94 1u96A12 GLU 3 HB3 0.00 -0.02 0.10 -0.04 1.99 2.03 1u96A12 GLU 3 HG2 0.00 -0.03 -0.06 -0.04 2.34 2.21 1u96A12 GLU 3 HG3 0.00 0.05 -0.28 -0.04 2.34 2.07 1u96A12 THR 4 H 0.00 0.14 0.07 -0.55 8.28 7.94 1u96A12 THR 4 HA 0.00 0.10 0.59 -0.75 4.39 4.33 1u96A12 THR 4 HB 0.00 -0.01 0.01 -0.04 4.32 4.28 1u96A12 THR 4 HG23 0.00 0.01 -0.02 -0.04 1.22 1.16 1u96A12 ASP 5 H -0.00 0.21 0.13 -0.55 8.40 8.19 1u96A12 ASP 5 HA -0.00 0.03 0.53 -0.75 4.63 4.43 1u96A12 ASP 5 HB2 -0.00 0.14 -0.24 -0.04 2.71 2.57 1u96A12 ASP 5 HB3 -0.00 0.01 -0.04 -0.04 2.70 2.63 1u96A12 LYS 6 H -0.00 0.14 0.03 -0.55 8.42 8.04 1u96A12 LYS 6 HA -0.00 0.20 0.79 -0.75 4.32 4.56 1u96A12 LYS 6 HB2 -0.00 -0.11 0.11 -0.04 1.87 1.83 1u96A12 LYS 6 HB3 -0.00 0.03 0.02 -0.04 1.79 1.80 1u96A12 LYS 6 HG2 -0.00 0.12 -0.00 -0.04 1.46 1.54 1u96A12 LYS 6 HG3 -0.00 -0.13 -0.46 -0.04 1.46 0.84 1u96A12 LYS 6 HD2 -0.00 -0.02 -0.04 -0.04 1.69 1.59 1u96A12 LYS 6 HD3 -0.00 0.02 -0.01 -0.04 1.68 1.64 1u96A12 LYS 6 HE2 0.00 -0.04 -0.05 -0.04 2.99 2.87 1u96A12 LYS 6 HE3 0.00 0.00 -0.02 -0.04 2.99 2.93 1u96A12 LYS 7 H -0.00 0.06 0.14 -0.55 8.42 8.07 1u96A12 LYS 7 HA -0.00 0.06 0.53 -0.75 4.32 4.16 1u96A12 LYS 7 HB2 -0.00 -0.03 0.16 -0.04 1.87 1.96 1u96A12 LYS 7 HB3 -0.00 0.10 0.04 -0.04 1.79 1.88 1u96A12 LYS 7 HG2 -0.00 -0.08 0.09 -0.04 1.46 1.42 1u96A12 LYS 7 HG3 -0.00 0.03 0.05 -0.04 1.46 1.49 1u96A12 LYS 7 HD2 -0.00 0.04 0.03 -0.04 1.69 1.72 1u96A12 LYS 7 HD3 -0.00 0.01 -0.03 -0.04 1.68 1.61 1u96A12 LYS 7 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.91 1u96A12 LYS 7 HE3 -0.00 0.01 0.01 -0.04 2.99 2.96 1u96A12 GLN 8 H -0.01 0.12 0.22 -0.55 8.47 8.26 1u96A12 GLN 8 HA -0.01 0.16 0.79 -0.75 4.36 4.55 1u96A12 GLN 8 HB2 -0.01 0.00 0.05 -0.04 2.15 2.15 1u96A12 GLN 8 HB3 -0.01 -0.03 0.12 -0.04 2.02 2.06 1u96A12 GLN 8 HG2 -0.01 0.19 -0.09 -0.04 2.40 2.45 1u96A12 GLN 8 HG3 -0.01 -0.01 -0.01 -0.04 2.39 2.32 1u96A12 GLN 8 HE21 -0.01 -0.00 -0.01 -0.04 6.97 6.91 1u96A12 GLN 8 HE22 -0.00 -0.00 -0.04 -0.04 7.69 7.60 1u96A12 GLU 9 H -0.01 0.11 0.12 -0.55 8.60 8.27 1u96A12 GLU 9 HA -0.01 0.07 0.54 -0.75 4.29 4.14 1u96A12 GLU 9 HB2 -0.01 -0.00 0.09 -0.04 2.09 2.13 1u96A12 GLU 9 HB3 -0.01 -0.01 0.06 -0.04 1.99 1.99 1u96A12 GLU 9 HG2 -0.01 0.25 -0.15 -0.04 2.34 2.38 1u96A12 GLU 9 HG3 -0.00 -0.05 0.07 -0.04 2.34 2.31 1u96A12 GLN 10 H -0.01 0.09 0.15 -0.55 8.47 8.16 1u96A12 GLN 10 HA -0.04 0.02 0.41 -0.75 4.36 3.99 1u96A12 GLN 10 HB2 -0.01 -0.01 0.09 -0.04 2.15 2.19 1u96A12 GLN 10 HB3 -0.04 0.06 -0.03 -0.04 2.02 1.96 1u96A12 GLN 10 HG2 -0.01 0.03 0.04 -0.04 2.40 2.42 1u96A12 GLN 10 HG3 -0.00 -0.03 0.12 -0.04 2.39 2.44 1u96A12 GLN 10 HE21 0.01 0.01 0.02 -0.04 6.97 6.96 1u96A12 GLN 10 HE22 0.02 -0.01 0.01 -0.04 7.69 7.67 1u96A12 GLU 11 H -0.10 0.08 0.15 -0.55 8.60 8.18 1u96A12 GLU 11 HA -0.13 0.21 0.90 -0.75 4.29 4.52 1u96A12 GLU 11 HB2 -0.05 0.09 -0.07 -0.04 2.09 2.02 1u96A12 GLU 11 HB3 -0.07 -0.10 0.17 -0.04 1.99 1.95 1u96A12 GLU 11 HG2 -0.07 -0.02 -0.22 -0.04 2.34 1.98 1u96A12 GLU 11 HG3 -0.05 0.01 -0.00 -0.04 2.34 2.26 1u96A12 ASN 12 H -0.11 0.08 0.15 -0.55 8.53 8.11 1u96A12 ASN 12 HA -0.15 0.08 0.59 -0.75 4.76 4.53 1u96A12 ASN 12 HB2 -0.04 -0.00 -0.08 -0.04 2.88 2.72 1u96A12 ASN 12 HB3 -0.05 0.03 0.07 -0.04 2.79 2.79 1u96A12 ASN 12 HD21 -0.05 -0.02 0.11 -0.04 7.03 7.03 1u96A12 ASN 12 HD22 -0.04 0.05 0.07 -0.04 7.74 7.78 1u96A12 HIS 13 H -0.08 0.12 0.18 -0.55 8.41 8.09 1u96A12 HIS 13 HA -0.00 0.16 0.69 -0.75 4.63 4.73 1u96A12 HIS 13 HB2 -0.00 -0.03 0.14 -0.04 3.26 3.33 1u96A12 HIS 13 HB3 -0.00 0.01 0.03 -0.04 3.20 3.19 1u96A12 HIS 13 HD2 -0.00 -0.01 -0.08 -0.04 6.97 6.83 1u96A12 HIS 13 HE1 -0.00 -0.01 0.01 -0.04 7.75 7.70 1u96A12 ALA 14 H 0.08 0.08 0.06 -0.55 8.40 8.08 1u96A12 ALA 14 HA 0.03 0.11 0.64 -0.75 4.34 4.36 1u96A12 ALA 14 HB3 0.04 0.03 -0.02 -0.04 1.41 1.41 1u96A12 GLU 15 H 0.01 0.14 0.05 -0.55 8.60 8.25 1u96A12 GLU 15 HA 0.01 0.13 0.70 -0.75 4.29 4.37 1u96A12 GLU 15 HB2 -0.01 0.08 0.08 -0.04 2.09 2.20 1u96A12 GLU 15 HB3 -0.00 -0.04 0.21 -0.04 1.99 2.11 1u96A12 GLU 15 HG2 -0.01 -0.02 -0.02 -0.04 2.34 2.25 1u96A12 GLU 15 HG3 -0.01 -0.08 -0.08 -0.04 2.34 2.13 1u96A12 CYS 16 H 0.00 0.14 0.16 -0.55 8.50 8.25 1u96A12 CYS 16 HA 0.01 0.11 0.51 -0.75 4.58 4.45 1u96A12 CYS 16 HB2 0.01 0.06 0.10 -0.04 2.97 3.10 1u96A12 CYS 16 HB3 0.00 0.09 0.11 -0.04 2.97 3.14 1u96A12 GLU 17 H 0.01 0.18 0.13 -0.55 8.60 8.37 1u96A12 GLU 17 HA -0.00 0.19 0.58 -0.75 4.29 4.31 1u96A12 GLU 17 HB2 0.00 0.05 0.08 -0.04 2.09 2.19 1u96A12 GLU 17 HB3 0.01 -0.00 0.08 -0.04 1.99 2.03 1u96A12 GLU 17 HG2 0.00 0.02 0.05 -0.04 2.34 2.37 1u96A12 GLU 17 HG3 0.00 -0.02 0.14 -0.04 2.34 2.42 1u96A12 ASP 18 H 0.01 0.06 -0.64 -0.55 8.40 7.27 1u96A12 ASP 18 HA 0.02 0.22 0.77 -0.75 4.63 4.88 1u96A12 ASP 18 HB2 0.02 0.00 -0.17 -0.04 2.71 2.52 1u96A12 ASP 18 HB3 0.02 -0.00 -0.01 -0.04 2.70 2.67 1u96A12 LYS 19 H 0.00 0.24 -0.22 -0.55 8.42 7.89 1u96A12 LYS 19 HA 0.00 0.01 0.53 -0.75 4.32 4.11 1u96A12 LYS 19 HB2 0.01 0.08 -0.04 -0.04 1.87 1.88 1u96A12 LYS 19 HB3 0.02 0.19 0.04 -0.04 1.79 1.99 1u96A12 LYS 19 HG2 0.01 -0.19 -0.25 -0.04 1.46 0.99 1u96A12 LYS 19 HG3 0.00 0.02 0.03 -0.04 1.46 1.47 1u96A12 LYS 19 HD2 0.01 0.07 -0.11 -0.04 1.69 1.62 1u96A12 LYS 19 HD3 0.02 0.03 -0.09 -0.04 1.68 1.60 1u96A12 LYS 19 HE2 0.01 -0.06 -0.03 -0.04 2.99 2.87 1u96A12 LYS 19 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 1u96A12 PRO 20 HA -0.03 0.11 0.46 -0.51 4.44 4.47 1u96A12 PRO 20 HB2 -0.09 0.07 -0.04 -0.04 2.28 2.19 1u96A12 PRO 20 HB3 -0.06 0.02 0.02 -0.04 2.02 1.96 1u96A12 PRO 20 HG2 -0.11 0.02 0.13 -0.04 2.03 2.03 1u96A12 PRO 20 HG3 -0.10 0.19 -0.21 -0.04 2.03 1.88 1u96A12 PRO 20 HD2 -0.03 -0.01 0.27 -0.04 3.68 3.87 1u96A12 PRO 20 HD3 -0.04 0.09 -0.07 -0.04 3.65 3.60 1u96A12 LYS 21 H -0.05 0.10 -0.04 -0.55 8.42 7.88 1u96A12 LYS 21 HA -0.02 0.08 0.41 -0.75 4.32 4.04 1u96A12 LYS 21 HB2 -0.04 0.19 -0.03 -0.04 1.87 1.94 1u96A12 LYS 21 HB3 -0.08 -0.01 -0.04 -0.04 1.79 1.63 1u96A12 LYS 21 HG2 -0.02 -0.01 -0.03 -0.04 1.46 1.36 1u96A12 LYS 21 HG3 -0.01 -0.05 -0.24 -0.04 1.46 1.12 1u96A12 LYS 21 HD2 -0.00 -0.04 0.01 -0.04 1.69 1.62 1u96A12 LYS 21 HD3 -0.01 -0.01 0.12 -0.04 1.68 1.74 1u96A12 LYS 21 HE2 -0.01 -0.04 0.05 -0.04 2.99 2.94 1u96A12 LYS 21 HE3 -0.02 0.15 0.12 -0.04 2.99 3.20 1u96A12 PRO 22 HA 0.04 0.14 0.62 -0.51 4.44 4.74 1u96A12 PRO 22 HB2 0.15 -0.10 0.04 -0.04 2.28 2.33 1u96A12 PRO 22 HB3 0.11 0.10 0.09 -0.04 2.02 2.27 1u96A12 PRO 22 HG2 -0.08 -0.09 0.08 -0.04 2.03 1.90 1u96A12 PRO 22 HG3 -0.40 0.22 0.07 -0.04 2.03 1.88 1u96A12 PRO 22 HD2 -0.09 -0.16 0.29 -0.04 3.68 3.68 1u96A12 PRO 22 HD3 -0.14 0.22 0.16 -0.04 3.65 3.85 1u96A12 CYS 23 H 0.07 -0.11 0.27 -0.55 8.50 8.18 1u96A12 CYS 23 HA 0.07 0.06 0.48 -0.75 4.58 4.44 1u96A12 CYS 23 HB2 0.04 0.19 -0.18 -0.04 2.97 2.98 1u96A12 CYS 23 HB3 0.04 0.03 -0.07 -0.04 2.97 2.92 1u96A12 CYS 24 H 0.08 -0.13 0.23 -0.55 8.50 8.13 1u96A12 CYS 24 HA 0.05 0.30 0.81 -0.75 4.58 4.98 1u96A12 CYS 24 HB2 0.05 -0.01 0.09 -0.04 2.97 3.07 1u96A12 CYS 24 HB3 0.04 0.07 0.17 -0.04 2.97 3.20 1u96A12 VAL 25 H 0.09 -0.03 -0.24 -0.55 8.24 7.51 1u96A12 VAL 25 HA 0.04 0.22 0.67 -0.75 4.13 4.30 1u96A12 VAL 25 HB 0.12 -0.02 -0.04 -0.04 2.12 2.13 1u96A12 VAL 25 HG13 0.03 0.02 -0.01 -0.04 0.97 0.97 1u96A12 VAL 25 HG23 0.18 -0.02 -0.06 -0.04 0.95 1.01 1u96A12 CYS 26 H 0.10 0.05 -0.19 -0.55 8.50 7.91 1u96A12 CYS 26 HA 0.13 0.10 0.78 -0.75 4.58 4.83 1u96A12 CYS 26 HB2 0.37 -0.07 -0.04 -0.04 2.97 3.19 1u96A12 CYS 26 HB3 0.23 0.04 -0.01 -0.04 2.97 3.18 1u96A12 LYS 27 H 0.09 0.09 0.15 -0.55 8.42 8.20 1u96A12 LYS 27 HA 0.04 0.18 0.68 -0.75 4.32 4.47 1u96A12 LYS 27 HB2 0.04 0.05 -0.02 -0.04 1.87 1.90 1u96A12 LYS 27 HB3 0.03 -0.02 -0.04 -0.04 1.79 1.73 1u96A12 LYS 27 HG2 0.03 0.03 0.01 -0.04 1.46 1.48 1u96A12 LYS 27 HG3 0.04 0.02 -0.72 -0.04 1.46 0.76 1u96A12 LYS 27 HD2 0.02 0.04 -0.06 -0.04 1.69 1.66 1u96A12 LYS 27 HD3 0.02 0.00 -0.09 -0.04 1.68 1.58 1u96A12 LYS 27 HE2 0.02 -0.04 -0.04 -0.04 2.99 2.88 1u96A12 LYS 27 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.95 1u96A12 PRO 28 HA 0.04 0.15 0.44 -0.51 4.44 4.55 1u96A12 PRO 28 HB2 0.05 0.08 0.04 -0.04 2.28 2.41 1u96A12 PRO 28 HB3 0.04 0.11 0.14 -0.04 2.02 2.26 1u96A12 PRO 28 HG2 0.07 -0.08 0.20 -0.04 2.03 2.18 1u96A12 PRO 28 HG3 0.04 0.18 0.13 -0.04 2.03 2.34 1u96A12 PRO 28 HD2 0.07 -0.20 0.33 -0.04 3.68 3.83 1u96A12 PRO 28 HD3 0.04 0.26 0.18 -0.04 3.65 4.09 1u96A12 GLU 29 H 0.11 0.19 0.03 -0.55 8.60 8.39 1u96A12 GLU 29 HA 0.12 0.10 0.42 -0.75 4.29 4.18 1u96A12 GLU 29 HB2 0.33 -0.01 0.06 -0.04 2.09 2.43 1u96A12 GLU 29 HB3 0.31 0.05 0.02 -0.04 1.99 2.33 1u96A12 GLU 29 HG2 0.14 0.02 0.03 -0.04 2.34 2.48 1u96A12 GLU 29 HG3 0.12 -0.02 0.07 -0.04 2.34 2.47 1u96A12 LYS 30 H 0.07 0.01 -0.54 -0.55 8.42 7.41 1u96A12 LYS 30 HA -0.17 0.07 0.37 -0.75 4.32 3.84 1u96A12 LYS 30 HB2 -0.04 -0.03 -0.11 -0.04 1.87 1.65 1u96A12 LYS 30 HB3 -0.00 0.16 -0.06 -0.04 1.79 1.84 1u96A12 LYS 30 HG2 -0.05 -0.01 -0.17 -0.04 1.46 1.19 1u96A12 LYS 30 HG3 -0.13 -0.03 0.00 -0.04 1.46 1.27 1u96A12 LYS 30 HD2 -0.01 0.03 -0.04 -0.04 1.69 1.62 1u96A12 LYS 30 HD3 -0.00 0.06 -0.03 -0.04 1.68 1.66 1u96A12 LYS 30 HE2 -0.01 0.04 -0.00 -0.04 2.99 2.98 1u96A12 LYS 30 HE3 -0.03 -0.02 -0.03 -0.04 2.99 2.87 1u96A12 GLU 31 H 0.01 0.42 -0.25 -0.55 8.60 8.23 1u96A12 GLU 31 HA -0.02 0.05 0.46 -0.75 4.29 4.02 1u96A12 GLU 31 HB2 0.01 0.07 0.13 -0.04 2.09 2.26 1u96A12 GLU 31 HB3 0.01 0.12 0.20 -0.04 1.99 2.28 1u96A12 GLU 31 HG2 0.00 -0.03 -0.19 -0.04 2.34 2.08 1u96A12 GLU 31 HG3 0.00 -0.02 0.04 -0.04 2.34 2.32 1u96A12 GLU 32 H 0.01 0.48 -0.11 -0.55 8.60 8.44 1u96A12 GLU 32 HA -0.03 0.05 0.41 -0.75 4.29 3.97 1u96A12 GLU 32 HB2 0.10 0.08 0.16 -0.04 2.09 2.38 1u96A12 GLU 32 HB3 0.11 -0.03 0.02 -0.04 1.99 2.05 1u96A12 GLU 32 HG2 0.05 0.23 0.08 -0.04 2.34 2.66 1u96A12 GLU 32 HG3 0.09 -0.03 -0.01 -0.04 2.34 2.36 1u96A12 ARG 33 H -0.06 0.51 -0.21 -0.55 8.46 8.15 1u96A12 ARG 33 HA -0.58 -0.01 0.42 -0.75 4.34 3.41 1u96A12 ARG 33 HB2 -0.04 0.04 0.09 -0.04 1.90 1.95 1u96A12 ARG 33 HB3 -0.13 0.11 0.13 -0.04 1.80 1.87 1u96A12 ARG 33 HG2 -0.13 0.00 -0.25 -0.04 1.67 1.25 1u96A12 ARG 33 HG3 -0.11 -0.08 -0.00 -0.04 1.67 1.43 1u96A12 ARG 33 HD2 -0.05 0.00 -0.08 -0.04 3.22 3.05 1u96A12 ARG 33 HD3 -0.05 0.01 -0.15 -0.04 3.22 2.99 1u96A12 ASP 34 H -0.10 0.56 -0.11 -0.55 8.40 8.19 1u96A12 ASP 34 HA -0.08 0.00 0.38 -0.75 4.63 4.18 1u96A12 ASP 34 HB2 -0.06 0.06 0.13 -0.04 2.71 2.81 1u96A12 ASP 34 HB3 -0.04 0.08 0.14 -0.04 2.70 2.84 1u96A12 THR 35 H -0.06 0.58 -0.25 -0.55 8.28 8.00 1u96A12 THR 35 HA 0.06 0.03 0.43 -0.75 4.39 4.15 1u96A12 THR 35 HB -0.05 0.10 0.14 -0.04 4.32 4.47 1u96A12 THR 35 HG23 0.04 -0.02 -0.04 -0.04 1.22 1.15 1u96A12 CYS 36 H -0.19 0.51 -0.23 -0.55 8.50 8.05 1u96A12 CYS 36 HA -0.07 0.02 0.48 -0.75 4.58 4.26 1u96A12 CYS 36 HB2 -0.51 0.08 0.16 -0.04 2.97 2.65 1u96A12 CYS 36 HB3 -0.54 0.14 0.20 -0.04 2.97 2.73 1u96A12 ILE 37 H -0.12 0.57 -0.16 -0.55 8.25 7.99 1u96A12 ILE 37 HA -0.04 -0.16 0.40 -0.75 4.18 3.64 1u96A12 ILE 37 HB -0.06 0.16 0.06 -0.04 1.89 2.01 1u96A12 ILE 37 HG12 -0.06 -0.11 -0.13 -0.04 1.49 1.14 1u96A12 ILE 37 HG13 -0.14 0.23 0.03 -0.04 1.21 1.30 1u96A12 ILE 37 HG23 -0.03 -0.04 -0.03 -0.04 0.93 0.79 1u96A12 ILE 37 HD13 -0.06 -0.01 -0.08 -0.04 0.88 0.69 1u96A12 LEU 38 H 0.00 0.31 -0.41 -0.55 8.37 7.72 1u96A12 LEU 38 HA -0.04 0.04 0.45 -0.75 4.35 4.04 1u96A12 LEU 38 HB2 0.00 0.15 0.12 -0.04 1.64 1.87 1u96A12 LEU 38 HB3 0.08 0.05 0.13 -0.04 1.64 1.86 1u96A12 LEU 38 HG -0.04 -0.04 -0.02 -0.04 1.64 1.50 1u96A12 LEU 38 HD13 -0.24 -0.00 -0.11 -0.04 0.93 0.53 1u96A12 LEU 38 HD23 -0.06 -0.01 0.02 -0.04 0.89 0.80 1u96A12 PHE 39 H 0.22 0.43 -0.06 -0.55 8.34 8.37 1u96A12 PHE 39 HA -0.02 0.09 0.54 -0.75 4.62 4.48 1u96A12 PHE 39 HB2 -0.04 0.09 0.21 -0.04 3.15 3.37 1u96A12 PHE 39 HB3 -0.02 -0.02 -0.00 -0.04 3.06 2.98 1u96A12 PHE 39 HD2 -0.02 0.06 0.04 -0.04 7.28 7.31 1u96A12 PHE 39 HE2 -0.01 -0.02 -0.00 -0.04 7.38 7.30 1u96A12 PHE 39 HZ -0.01 -0.02 -0.01 -0.04 7.32 7.24 1u96A12 ASN 40 H 0.12 0.33 0.10 -0.55 8.53 8.54 1u96A12 ASN 40 HA 0.06 0.07 0.54 -0.75 4.76 4.68 1u96A12 ASN 40 HB2 0.02 0.08 0.24 -0.04 2.88 3.19 1u96A12 ASN 40 HB3 0.04 -0.10 0.08 -0.04 2.79 2.77 1u96A12 ASN 40 HD21 0.05 -0.07 0.04 -0.04 7.03 7.01 1u96A12 ASN 40 HD22 0.04 -0.01 0.03 -0.04 7.74 7.77 1u96A12 GLY 41 H 0.01 0.19 0.11 -0.55 8.43 8.19 1u96A12 GLY 41 HA2 -0.01 0.39 0.43 -0.51 4.01 4.31 1u96A12 GLY 41 HA3 0.00 0.23 0.89 -0.51 4.01 4.61 1u96A12 GLN 42 H -0.01 0.32 0.15 -0.55 8.47 8.38 1u96A12 GLN 42 HA 0.01 -0.00 0.43 -0.75 4.36 4.04 1u96A12 GLN 42 HB2 0.00 0.06 0.14 -0.04 2.15 2.31 1u96A12 GLN 42 HB3 -0.01 0.03 0.06 -0.04 2.02 2.07 1u96A12 GLN 42 HG2 -0.01 0.00 0.08 -0.04 2.40 2.44 1u96A12 GLN 42 HG3 -0.00 0.04 -0.16 -0.04 2.39 2.22 1u96A12 GLN 42 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.93 1u96A12 GLN 42 HE22 -0.00 0.01 -0.03 -0.04 7.69 7.62 1u96A12 ASP 43 H 0.00 0.09 -0.61 -0.55 8.40 7.33 1u96A12 ASP 43 HA 0.01 0.22 0.75 -0.75 4.63 4.85 1u96A12 ASP 43 HB2 0.00 0.05 0.12 -0.04 2.71 2.84 1u96A12 ASP 43 HB3 0.00 -0.01 -0.00 -0.04 2.70 2.65 1u96A12 SER 44 H 0.01 0.15 -0.33 -0.55 8.46 7.75 1u96A12 SER 44 HA 0.02 0.24 0.77 -0.75 4.49 4.77 1u96A12 SER 44 HB2 0.03 -0.10 0.11 -0.04 3.95 3.95 1u96A12 SER 44 HB3 0.03 0.02 0.01 -0.04 3.93 3.94 1u96A12 GLU 45 H 0.03 0.19 0.11 -0.55 8.60 8.38 1u96A12 GLU 45 HA 0.03 0.34 0.87 -0.75 4.29 4.77 1u96A12 GLU 45 HB2 0.07 -0.06 0.09 -0.04 2.09 2.15 1u96A12 GLU 45 HB3 0.06 -0.01 0.19 -0.04 1.99 2.19 1u96A12 GLU 45 HG2 0.04 -0.02 -0.18 -0.04 2.34 2.13 1u96A12 GLU 45 HG3 0.06 0.01 -0.00 -0.04 2.34 2.37 1u96A12 LYS 46 H 0.03 0.09 -0.26 -0.55 8.42 7.73 1u96A12 LYS 46 HA 0.02 0.34 0.35 -0.75 4.32 4.28 1u96A12 LYS 46 HB2 0.03 0.18 -0.05 -0.04 1.87 1.99 1u96A12 LYS 46 HB3 0.03 -0.02 0.14 -0.04 1.79 1.90 1u96A12 LYS 46 HG2 0.02 -0.00 -0.06 -0.04 1.46 1.38 1u96A12 LYS 46 HG3 0.02 0.16 0.01 -0.04 1.46 1.60 1u96A12 LYS 46 HD2 0.02 -0.13 -0.56 -0.04 1.69 0.98 1u96A12 LYS 46 HD3 0.02 0.02 -0.37 -0.04 1.68 1.31 1u96A12 LYS 46 HE2 0.01 0.04 -0.11 -0.04 2.99 2.89 1u96A12 LYS 46 HE3 0.01 0.08 -0.14 -0.04 2.99 2.91 1u96A12 CYS 47 H 0.07 0.02 -1.10 -0.55 8.50 6.93 1u96A12 CYS 47 HA 0.19 -0.01 0.24 -0.75 4.58 4.25 1u96A12 CYS 47 HB2 0.00 -0.00 -0.20 -0.04 2.97 2.73 1u96A12 CYS 47 HB3 0.02 0.23 -0.10 -0.04 2.97 3.09 1u96A12 LYS 48 H 0.07 0.26 -0.56 -0.55 8.42 7.64 1u96A12 LYS 48 HA 0.07 0.12 0.39 -0.75 4.32 4.14 1u96A12 LYS 48 HB2 0.04 0.00 0.04 -0.04 1.87 1.91 1u96A12 LYS 48 HB3 0.04 0.10 0.06 -0.04 1.79 1.94 1u96A12 LYS 48 HG2 0.05 0.11 0.10 -0.04 1.46 1.68 1u96A12 LYS 48 HG3 0.04 -0.03 -0.11 -0.04 1.46 1.32 1u96A12 LYS 48 HD2 0.03 0.04 -0.00 -0.04 1.69 1.71 1u96A12 LYS 48 HD3 0.02 0.03 -0.00 -0.04 1.68 1.68 1u96A12 LYS 48 HE2 0.02 -0.03 -0.06 -0.04 2.99 2.88 1u96A12 LYS 48 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.94 1u96A12 GLU 49 H 0.09 0.11 -0.26 -0.55 8.60 8.00 1u96A12 GLU 49 HA -0.00 0.11 0.38 -0.75 4.29 4.02 1u96A12 GLU 49 HB2 -0.03 -0.05 0.04 -0.04 2.09 2.01 1u96A12 GLU 49 HB3 -0.14 0.06 -0.01 -0.04 1.99 1.86 1u96A12 GLU 49 HG2 0.03 -0.03 0.06 -0.04 2.34 2.36 1u96A12 GLU 49 HG3 -0.02 0.06 0.02 -0.04 2.34 2.36 1u96A12 PHE 50 H 0.30 0.14 -0.26 -0.55 8.34 7.97 1u96A12 PHE 50 HA 0.04 0.05 0.40 -0.75 4.62 4.36 1u96A12 PHE 50 HB2 0.01 0.17 0.11 -0.04 3.15 3.40 1u96A12 PHE 50 HB3 0.01 0.00 0.02 -0.04 3.06 3.05 1u96A12 PHE 50 HD2 0.02 -0.05 0.01 -0.04 7.28 7.21 1u96A12 PHE 50 HE2 0.01 0.01 -0.04 -0.04 7.38 7.32 1u96A12 PHE 50 HZ 0.00 0.03 -0.02 -0.04 7.32 7.30 1u96A12 ILE 51 H 0.16 0.27 -0.37 -0.55 8.25 7.77 1u96A12 ILE 51 HA 0.12 0.04 0.40 -0.75 4.18 3.99 1u96A12 ILE 51 HB 0.07 0.13 0.21 -0.04 1.89 2.26 1u96A12 ILE 51 HG12 0.05 -0.04 0.01 -0.04 1.49 1.46 1u96A12 ILE 51 HG13 0.09 0.24 0.10 -0.04 1.21 1.60 1u96A12 ILE 51 HG23 0.07 -0.00 -0.10 -0.04 0.93 0.86 1u96A12 ILE 51 HD13 0.04 -0.01 -0.02 -0.04 0.88 0.85 1u96A12 GLU 52 H 0.07 0.56 0.01 -0.55 8.60 8.69 1u96A12 GLU 52 HA 0.06 0.04 0.43 -0.75 4.29 4.06 1u96A12 GLU 52 HB2 0.02 -0.01 0.03 -0.04 2.09 2.09 1u96A12 GLU 52 HB3 0.03 0.02 0.11 -0.04 1.99 2.10 1u96A12 GLU 52 HG2 0.03 0.17 0.24 -0.04 2.34 2.74 1u96A12 GLU 52 HG3 0.00 0.03 0.03 -0.04 2.34 2.36 1u96A12 LYS 53 H 0.04 0.50 -0.18 -0.55 8.42 8.23 1u96A12 LYS 53 HA 0.01 0.05 0.41 -0.75 4.32 4.03 1u96A12 LYS 53 HB2 -0.00 0.01 0.17 -0.04 1.87 2.01 1u96A12 LYS 53 HB3 -0.01 -0.01 -0.02 -0.04 1.79 1.71 1u96A12 LYS 53 HG2 -0.05 -0.02 0.02 -0.04 1.46 1.37 1u96A12 LYS 53 HG3 -0.07 0.19 0.10 -0.04 1.46 1.65 1u96A12 LYS 53 HD2 -0.33 -0.06 -0.16 -0.04 1.69 1.09 1u96A12 LYS 53 HD3 -0.15 -0.01 -0.04 -0.04 1.68 1.45 1u96A12 LYS 53 HE2 -0.16 -0.04 -0.05 -0.04 2.99 2.71 1u96A12 LYS 53 HE3 -0.21 -0.02 -0.05 -0.04 2.99 2.66 1u96A12 TYR 54 H 0.20 0.58 -0.08 -0.55 8.29 8.45 1u96A12 TYR 54 HA 0.04 -0.01 0.36 -0.75 4.56 4.20 1u96A12 TYR 54 HB2 0.08 -0.06 0.09 -0.04 3.06 3.13 1u96A12 TYR 54 HB3 0.07 0.20 0.17 -0.04 2.98 3.38 1u96A12 TYR 54 HD2 0.05 0.01 -0.12 -0.04 7.15 7.04 1u96A12 TYR 54 HE2 0.03 -0.05 -0.07 -0.04 6.85 6.72 1u96A12 LYS 55 H 0.16 0.44 -0.45 -0.55 8.42 8.01 1u96A12 LYS 55 HA -0.03 -0.01 0.44 -0.75 4.32 3.97 1u96A12 LYS 55 HB2 0.07 0.10 0.30 -0.04 1.87 2.30 1u96A12 LYS 55 HB3 0.03 -0.06 0.03 -0.04 1.79 1.75 1u96A12 LYS 55 HG2 0.08 -0.06 0.05 -0.04 1.46 1.49 1u96A12 LYS 55 HG3 0.17 0.11 0.04 -0.04 1.46 1.74 1u96A12 LYS 55 HD2 0.06 -0.04 -0.15 -0.04 1.69 1.53 1u96A12 LYS 55 HD3 0.04 -0.05 -0.03 -0.04 1.68 1.60 1u96A12 LYS 55 HE2 0.06 -0.01 -0.03 -0.04 2.99 2.97 1u96A12 LYS 55 HE3 0.08 -0.01 -0.07 -0.04 2.99 2.95 1u96A12 GLU 56 H 0.01 0.77 0.07 -0.55 8.60 8.90 1u96A12 GLU 56 HA -0.00 -0.05 0.43 -0.75 4.29 3.90 1u96A12 GLU 56 HB2 0.01 -0.04 0.14 -0.04 2.09 2.16 1u96A12 GLU 56 HB3 0.01 0.09 0.11 -0.04 1.99 2.16 1u96A12 GLU 56 HG2 0.01 -0.04 0.01 -0.04 2.34 2.29 1u96A12 GLU 56 HG3 0.02 0.07 -0.02 -0.04 2.34 2.37 1u96A12 CYS 57 H -0.05 0.29 -0.58 -0.55 8.50 7.62 1u96A12 CYS 57 HA -0.02 0.13 0.56 -0.75 4.58 4.50 1u96A12 CYS 57 HB2 -0.07 0.00 0.08 -0.04 2.97 2.94 1u96A12 CYS 57 HB3 -0.03 -0.07 0.04 -0.04 2.97 2.86 1u96A12 MET 58 H -0.19 0.29 -0.22 -0.55 8.47 7.80 1u96A12 MET 58 HA -0.11 0.10 0.79 -0.75 4.52 4.55 1u96A12 MET 58 HB2 -0.40 0.01 0.22 -0.04 2.15 1.94 1u96A12 MET 58 HB3 -0.21 -0.06 -0.02 -0.04 2.03 1.71 1u96A12 MET 58 HG2 -0.82 0.19 0.00 -0.04 2.63 1.96 1u96A12 MET 58 HG3 -1.15 -0.11 -0.04 -0.04 2.56 1.21 1u96A12 MET 58 HE3 0.05 -0.03 -0.04 -0.04 2.10 2.04 1u96A12 LYS 59 H -0.11 0.32 0.24 -0.55 8.42 8.31 1u96A12 LYS 59 HA -0.06 0.19 0.44 -0.75 4.32 4.13 1u96A12 LYS 59 HB2 -0.04 -0.04 0.08 -0.04 1.87 1.83 1u96A12 LYS 59 HB3 -0.05 -0.05 0.05 -0.04 1.79 1.70 1u96A12 LYS 59 HG2 -0.03 0.35 0.08 -0.04 1.46 1.82 1u96A12 LYS 59 HG3 -0.05 -0.06 0.13 -0.04 1.46 1.44 1u96A12 LYS 59 HD2 0.02 -0.05 0.06 -0.04 1.69 1.68 1u96A12 LYS 59 HD3 -0.03 0.11 0.17 -0.04 1.68 1.89 1u96A12 LYS 59 HE2 0.01 -0.04 -0.00 -0.04 2.99 2.92 1u96A12 LYS 59 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.93 1u96A12 GLY 60 H -0.03 0.19 -0.28 -0.55 8.43 7.77 1u96A12 GLY 60 HA2 -0.05 -0.08 0.38 -0.51 4.01 3.74 1u96A12 GLY 60 HA3 0.06 0.15 0.33 -0.51 4.01 4.03 1u96A12 TYR 61 H -0.26 0.24 0.33 -0.55 8.29 8.04 1u96A12 TYR 61 HA 0.01 -0.06 0.35 -0.75 4.56 4.10 1u96A12 TYR 61 HB2 -0.00 0.19 0.03 -0.04 3.06 3.24 1u96A12 TYR 61 HB3 0.01 -0.03 0.15 -0.04 2.98 3.06 1u96A12 TYR 61 HD2 -0.00 0.02 -0.14 -0.04 7.15 7.00 1u96A12 TYR 61 HE2 -0.00 -0.02 -0.01 -0.04 6.85 6.77 1u96A12 GLY 62 H 0.02 0.06 -0.10 -0.55 8.43 7.86 1u96A12 GLY 62 HA2 0.08 0.18 0.92 -0.51 4.01 4.68 1u96A12 GLY 62 HA3 0.04 0.22 0.39 -0.51 4.01 4.15 1u96A12 PHE 63 H 0.08 0.16 0.19 -0.55 8.34 8.22 1u96A12 PHE 63 HA -0.01 0.09 0.47 -0.75 4.62 4.42 1u96A12 PHE 63 HB2 0.00 0.24 -0.11 -0.04 3.15 3.24 1u96A12 PHE 63 HB3 -0.00 -0.10 -0.09 -0.04 3.06 2.83 1u96A12 PHE 63 HD2 0.00 0.00 -0.03 -0.04 7.28 7.21 1u96A12 PHE 63 HE2 0.00 -0.04 0.00 -0.04 7.38 7.30 1u96A12 PHE 63 HZ 0.00 -0.01 0.00 -0.04 7.32 7.28 1u96A12 GLU 64 H 0.08 0.03 0.18 -0.55 8.60 8.35 1u96A12 GLU 64 HA -0.12 0.20 0.94 -0.75 4.29 4.56 1u96A12 GLU 64 HB2 0.04 0.06 0.03 -0.04 2.09 2.18 1u96A12 GLU 64 HB3 0.08 -0.08 -0.12 -0.04 1.99 1.84 1u96A12 GLU 64 HG2 0.11 -0.15 -0.09 -0.04 2.34 2.16 1u96A12 GLU 64 HG3 0.17 -0.02 -0.04 -0.04 2.34 2.41 1u96A12 VAL 65 H -0.02 0.08 0.14 -0.55 8.24 7.89 1u96A12 VAL 65 HA 0.00 0.05 0.28 -0.75 4.13 3.70 1u96A12 VAL 65 HB -0.03 0.17 0.09 -0.04 2.12 2.31 1u96A12 VAL 65 HG13 0.03 0.06 -0.07 -0.04 0.97 0.94 1u96A12 VAL 65 HG23 0.07 -0.02 -0.11 -0.04 0.95 0.85 1u96A12 PRO 66 HA -0.04 0.12 0.34 -0.51 4.44 4.35 1u96A12 PRO 66 HB2 -0.02 0.09 -0.10 -0.04 2.28 2.21 1u96A12 PRO 66 HB3 -0.03 0.06 0.03 -0.04 2.02 2.04 1u96A12 PRO 66 HG2 -0.01 0.06 -0.45 -0.04 2.03 1.59 1u96A12 PRO 66 HG3 -0.02 0.03 -0.25 -0.04 2.03 1.75 1u96A12 PRO 66 HD2 0.00 0.18 -0.16 -0.04 3.68 3.66 1u96A12 PRO 66 HD3 -0.00 0.03 -0.33 -0.04 3.65 3.30 1u96A12 SER 67 H -0.03 0.18 0.06 -0.55 8.46 8.13 1u96A12 SER 67 HA -0.03 0.14 0.95 -0.75 4.49 4.80 1u96A12 SER 67 HB2 -0.06 0.09 -0.03 -0.04 3.95 3.91 1u96A12 SER 67 HB3 -0.04 0.02 0.15 -0.04 3.93 4.02 1u96A12 ALA 68 H -0.01 0.16 0.08 -0.55 8.40 8.09 1u96A12 ALA 68 HA -0.00 0.24 0.85 -0.75 4.34 4.66 1u96A12 ALA 68 HB3 0.01 0.02 0.02 -0.04 1.41 1.42 1u96A12 ASN 69 H -0.01 -0.04 -0.05 -0.55 8.53 7.88 1u96A12 ASN 69 HA 0.00 0.13 0.26 -0.75 4.76 4.40 1u96A12 ASN 69 HB2 -0.01 0.02 0.03 -0.04 2.88 2.88 1u96A12 ASN 69 HB3 -0.00 0.04 0.04 -0.04 2.79 2.83 1u96A12 ASN 69 HD21 0.00 0.03 -0.01 -0.04 7.03 7.01 1u96A12 ASN 69 HD22 0.01 -0.00 -0.02 -0.04 7.74 7.68