============================================================================= 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 18.222 11.833 -10.032 -99.200 -91.000 PHE 39 1.000 -12.197 -15.465 -0.722 -99.200 -91.000 PHE 50 1.000 -7.372 -6.632 3.110 -99.200 -91.000 TYR 54 0.840 -8.414 4.191 -0.620 -99.200 -91.000 TYR 61 0.840 -1.024 10.681 -3.833 -99.200 -91.000 PHE 63 1.000 -8.319 13.168 -3.710 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u97A12 MET 1 HA -0.00 -0.04 0.20 -0.75 4.52 3.93 1u97A12 MET 1 HB2 -0.00 -0.07 0.09 -0.04 2.15 2.13 1u97A12 MET 1 HB3 -0.00 0.00 -0.03 -0.04 2.03 1.96 1u97A12 MET 1 HG2 -0.00 -0.00 0.05 -0.04 2.63 2.63 1u97A12 MET 1 HG3 -0.00 0.00 0.02 -0.04 2.56 2.54 1u97A12 MET 1 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.07 1u97A12 THR 2 H -0.00 0.19 0.10 -0.55 8.28 8.02 1u97A12 THR 2 HA -0.00 0.13 0.93 -0.75 4.39 4.69 1u97A12 THR 2 HB -0.00 -0.00 0.10 -0.04 4.32 4.37 1u97A12 THR 2 HG23 -0.00 0.01 -0.14 -0.04 1.22 1.05 1u97A12 GLU 3 H -0.00 0.15 0.07 -0.55 8.60 8.27 1u97A12 GLU 3 HA -0.00 0.17 0.71 -0.75 4.29 4.41 1u97A12 GLU 3 HB2 -0.00 0.12 -0.22 -0.04 2.09 1.94 1u97A12 GLU 3 HB3 -0.00 -0.09 0.07 -0.04 1.99 1.92 1u97A12 GLU 3 HG2 0.00 -0.05 -0.22 -0.04 2.34 2.04 1u97A12 GLU 3 HG3 0.00 0.03 0.02 -0.04 2.34 2.35 1u97A12 THR 4 H 0.00 0.13 0.16 -0.55 8.28 8.02 1u97A12 THR 4 HA 0.00 0.01 0.61 -0.75 4.39 4.25 1u97A12 THR 4 HB 0.00 0.04 0.05 -0.04 4.32 4.38 1u97A12 THR 4 HG23 0.00 0.01 0.06 -0.04 1.22 1.24 1u97A12 ASP 5 H 0.00 -0.12 0.33 -0.55 8.40 8.07 1u97A12 ASP 5 HA 0.00 0.15 0.53 -0.75 4.63 4.56 1u97A12 ASP 5 HB2 0.00 -0.02 0.11 -0.04 2.71 2.76 1u97A12 ASP 5 HB3 -0.00 0.09 -0.23 -0.04 2.70 2.51 1u97A12 LYS 6 H 0.00 -0.19 0.25 -0.55 8.42 7.93 1u97A12 LYS 6 HA 0.01 0.08 0.65 -0.75 4.32 4.30 1u97A12 LYS 6 HB2 0.01 0.03 0.14 -0.04 1.87 2.01 1u97A12 LYS 6 HB3 0.01 -0.04 0.09 -0.04 1.79 1.81 1u97A12 LYS 6 HG2 0.01 0.05 0.06 -0.04 1.46 1.54 1u97A12 LYS 6 HG3 0.01 -0.06 0.14 -0.04 1.46 1.51 1u97A12 LYS 6 HD2 0.01 0.01 0.05 -0.04 1.69 1.71 1u97A12 LYS 6 HD3 0.02 0.00 0.04 -0.04 1.68 1.70 1u97A12 LYS 6 HE2 0.02 0.01 0.02 -0.04 2.99 3.00 1u97A12 LYS 6 HE3 0.02 0.01 0.03 -0.04 2.99 3.01 1u97A12 LYS 7 H 0.00 0.07 0.27 -0.55 8.42 8.21 1u97A12 LYS 7 HA -0.00 0.28 0.84 -0.75 4.32 4.68 1u97A12 LYS 7 HB2 -0.00 -0.10 0.15 -0.04 1.87 1.87 1u97A12 LYS 7 HB3 -0.00 0.04 0.10 -0.04 1.79 1.88 1u97A12 LYS 7 HG2 -0.00 0.06 -0.06 -0.04 1.46 1.42 1u97A12 LYS 7 HG3 -0.00 0.11 -0.08 -0.04 1.46 1.45 1u97A12 LYS 7 HD2 -0.00 -0.03 0.02 -0.04 1.69 1.63 1u97A12 LYS 7 HD3 -0.00 0.04 -0.00 -0.04 1.68 1.67 1u97A12 LYS 7 HE2 -0.00 0.01 0.02 -0.04 2.99 2.98 1u97A12 LYS 7 HE3 -0.00 0.09 0.04 -0.04 2.99 3.08 1u97A12 GLN 8 H -0.00 -0.01 0.13 -0.55 8.47 8.04 1u97A12 GLN 8 HA -0.01 0.05 0.28 -0.75 4.36 3.94 1u97A12 GLN 8 HB2 -0.00 0.26 -0.06 -0.04 2.15 2.31 1u97A12 GLN 8 HB3 -0.00 0.01 0.13 -0.04 2.02 2.12 1u97A12 GLN 8 HG2 0.01 -0.01 -0.04 -0.04 2.40 2.31 1u97A12 GLN 8 HG3 0.00 -0.06 -0.43 -0.04 2.39 1.86 1u97A12 GLN 8 HE21 0.01 0.01 -0.04 -0.04 6.97 6.90 1u97A12 GLN 8 HE22 0.01 -0.03 -0.04 -0.04 7.69 7.59 1u97A12 GLU 9 H -0.01 -0.11 -0.55 -0.55 8.60 7.39 1u97A12 GLU 9 HA -0.01 0.18 0.51 -0.75 4.29 4.21 1u97A12 GLU 9 HB2 -0.01 0.07 0.00 -0.04 2.09 2.12 1u97A12 GLU 9 HB3 -0.01 -0.08 0.02 -0.04 1.99 1.88 1u97A12 GLU 9 HG2 -0.01 -0.01 -0.16 -0.04 2.34 2.12 1u97A12 GLU 9 HG3 -0.01 0.03 0.04 -0.04 2.34 2.36 1u97A12 GLN 10 H -0.02 -0.01 -0.04 -0.55 8.47 7.85 1u97A12 GLN 10 HA -0.04 0.25 0.89 -0.75 4.36 4.71 1u97A12 GLN 10 HB2 -0.03 -0.05 0.04 -0.04 2.15 2.07 1u97A12 GLN 10 HB3 -0.04 -0.00 -0.05 -0.04 2.02 1.88 1u97A12 GLN 10 HG2 -0.02 -0.08 -0.34 -0.04 2.40 1.93 1u97A12 GLN 10 HG3 -0.02 0.01 -0.07 -0.04 2.39 2.27 1u97A12 GLN 10 HE21 -0.02 -0.02 0.02 -0.04 6.97 6.91 1u97A12 GLN 10 HE22 -0.02 0.37 -0.14 -0.04 7.69 7.86 1u97A12 GLU 11 H -0.07 0.26 0.00 -0.55 8.60 8.25 1u97A12 GLU 11 HA -0.25 0.04 0.68 -0.75 4.29 4.01 1u97A12 GLU 11 HB2 -0.07 0.07 -0.25 -0.04 2.09 1.80 1u97A12 GLU 11 HB3 -0.05 0.04 0.05 -0.04 1.99 1.98 1u97A12 GLU 11 HG2 -0.07 0.02 -0.23 -0.04 2.34 2.01 1u97A12 GLU 11 HG3 -0.13 -0.02 -0.02 -0.04 2.34 2.13 1u97A12 ASN 12 H -0.36 -0.01 0.11 -0.55 8.53 7.72 1u97A12 ASN 12 HA -0.06 0.23 0.73 -0.75 4.76 4.91 1u97A12 ASN 12 HB2 -0.02 0.04 0.06 -0.04 2.88 2.92 1u97A12 ASN 12 HB3 -0.05 0.10 -0.10 -0.04 2.79 2.70 1u97A12 ASN 12 HD21 -0.05 0.08 -0.10 -0.04 7.03 6.92 1u97A12 ASN 12 HD22 -0.08 -0.10 -0.23 -0.04 7.74 7.30 1u97A12 HIS 13 H -0.23 0.00 0.14 -0.55 8.41 7.77 1u97A12 HIS 13 HA 0.00 0.05 0.30 -0.75 4.63 4.23 1u97A12 HIS 13 HB2 0.00 0.24 -0.06 -0.04 3.26 3.41 1u97A12 HIS 13 HB3 0.00 -0.00 0.17 -0.04 3.20 3.33 1u97A12 HIS 13 HD2 0.00 0.03 0.04 -0.04 6.97 7.00 1u97A12 HIS 13 HE1 0.00 0.03 -0.06 -0.04 7.75 7.68 1u97A12 ALA 14 H 0.02 -0.10 -0.81 -0.55 8.40 6.96 1u97A12 ALA 14 HA 0.04 0.08 0.73 -0.75 4.34 4.43 1u97A12 ALA 14 HB3 0.02 0.01 0.04 -0.04 1.41 1.43 1u97A12 GLU 15 H 0.03 0.16 0.14 -0.55 8.60 8.38 1u97A12 GLU 15 HA 0.02 0.02 0.33 -0.75 4.29 3.90 1u97A12 GLU 15 HB2 0.01 0.36 -0.10 -0.04 2.09 2.32 1u97A12 GLU 15 HB3 0.01 -0.23 0.20 -0.04 1.99 1.93 1u97A12 GLU 15 HG2 0.01 -0.01 0.05 -0.04 2.34 2.35 1u97A12 GLU 15 HG3 0.01 -0.04 -0.16 -0.04 2.34 2.12 1u97A12 CYS 16 H 0.01 0.10 0.14 -0.55 8.50 8.21 1u97A12 CYS 16 HA 0.02 0.21 0.73 -0.75 4.58 4.79 1u97A12 CYS 16 HB2 0.02 -0.02 0.05 -0.04 2.97 2.97 1u97A12 CYS 16 HB3 0.02 0.03 0.12 -0.04 2.97 3.10 1u97A12 GLU 17 H 0.01 0.03 -0.05 -0.55 8.60 8.04 1u97A12 GLU 17 HA 0.01 0.17 0.91 -0.75 4.29 4.62 1u97A12 GLU 17 HB2 0.01 -0.02 -0.04 -0.04 2.09 1.99 1u97A12 GLU 17 HB3 0.00 -0.01 0.08 -0.04 1.99 2.03 1u97A12 GLU 17 HG2 0.00 -0.02 -0.14 -0.04 2.34 2.14 1u97A12 GLU 17 HG3 0.00 0.05 -0.48 -0.04 2.34 1.87 1u97A12 ASP 18 H 0.00 0.15 0.08 -0.55 8.40 8.09 1u97A12 ASP 18 HA -0.00 0.20 0.74 -0.75 4.63 4.82 1u97A12 ASP 18 HB2 -0.01 0.01 -0.04 -0.04 2.71 2.63 1u97A12 ASP 18 HB3 -0.00 -0.04 0.12 -0.04 2.70 2.74 1u97A12 LYS 19 H 0.00 0.12 0.14 -0.55 8.42 8.13 1u97A12 LYS 19 HA -0.00 0.24 0.78 -0.75 4.32 4.59 1u97A12 LYS 19 HB2 -0.00 -0.05 -0.05 -0.04 1.87 1.73 1u97A12 LYS 19 HB3 -0.00 0.08 -0.04 -0.04 1.79 1.79 1u97A12 LYS 19 HG2 -0.00 0.10 -0.05 -0.04 1.46 1.47 1u97A12 LYS 19 HG3 -0.00 -0.11 -0.45 -0.04 1.46 0.86 1u97A12 LYS 19 HD2 -0.00 -0.03 -0.08 -0.04 1.69 1.54 1u97A12 LYS 19 HD3 -0.00 0.02 -0.05 -0.04 1.68 1.61 1u97A12 LYS 19 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.90 1u97A12 LYS 19 HE3 -0.00 0.02 -0.04 -0.04 2.99 2.93 1u97A12 PRO 20 HA 0.00 0.01 0.35 -0.51 4.44 4.30 1u97A12 PRO 20 HB2 0.00 0.03 0.20 -0.04 2.28 2.47 1u97A12 PRO 20 HB3 0.00 0.01 0.07 -0.04 2.02 2.06 1u97A12 PRO 20 HG2 0.00 0.04 0.08 -0.04 2.03 2.11 1u97A12 PRO 20 HG3 0.00 0.04 0.04 -0.04 2.03 2.07 1u97A12 PRO 20 HD2 -0.00 0.11 0.14 -0.04 3.68 3.89 1u97A12 PRO 20 HD3 0.00 0.17 0.17 -0.04 3.65 3.95 1u97A12 LYS 21 H 0.00 0.27 0.31 -0.55 8.42 8.45 1u97A12 LYS 21 HA 0.00 0.17 0.74 -0.75 4.32 4.48 1u97A12 LYS 21 HB2 0.00 -0.01 0.03 -0.04 1.87 1.85 1u97A12 LYS 21 HB3 0.00 0.03 -0.07 -0.04 1.79 1.71 1u97A12 LYS 21 HG2 0.00 0.10 -0.11 -0.04 1.46 1.40 1u97A12 LYS 21 HG3 0.00 -0.11 -0.81 -0.04 1.46 0.50 1u97A12 LYS 21 HD2 0.00 -0.04 -0.10 -0.04 1.69 1.51 1u97A12 LYS 21 HD3 0.00 0.01 -0.08 -0.04 1.68 1.58 1u97A12 LYS 21 HE2 -0.00 -0.05 -0.14 -0.04 2.99 2.76 1u97A12 LYS 21 HE3 -0.00 -0.02 -0.07 -0.04 2.99 2.86 1u97A12 PRO 22 HA 0.01 0.03 0.50 -0.51 4.44 4.46 1u97A12 PRO 22 HB2 0.01 0.03 0.04 -0.04 2.28 2.33 1u97A12 PRO 22 HB3 0.01 -0.02 0.07 -0.04 2.02 2.04 1u97A12 PRO 22 HG2 0.00 0.04 0.16 -0.04 2.03 2.20 1u97A12 PRO 22 HG3 0.00 0.02 0.08 -0.04 2.03 2.09 1u97A12 PRO 22 HD2 0.00 0.12 0.18 -0.04 3.68 3.94 1u97A12 PRO 22 HD3 0.00 0.12 0.08 -0.04 3.65 3.81 1u97A12 CYS 23 H 0.01 0.28 0.28 -0.55 8.50 8.53 1u97A12 CYS 23 HA 0.02 0.03 0.51 -0.75 4.58 4.39 1u97A12 CYS 23 HB2 0.02 -0.04 0.05 -0.04 2.97 2.96 1u97A12 CYS 23 HB3 0.01 0.14 -0.16 -0.04 2.97 2.92 1u97A12 CYS 24 H 0.03 0.08 0.14 -0.55 8.50 8.21 1u97A12 CYS 24 HA 0.09 0.09 0.37 -0.75 4.58 4.38 1u97A12 CYS 24 HB2 0.06 0.19 -0.05 -0.04 2.97 3.12 1u97A12 CYS 24 HB3 0.16 -0.12 0.22 -0.04 2.97 3.18 1u97A12 VAL 25 H 0.03 0.09 0.17 -0.55 8.24 7.98 1u97A12 VAL 25 HA -0.64 0.05 0.33 -0.75 4.13 3.13 1u97A12 VAL 25 HB -0.16 -0.28 0.25 -0.04 2.12 1.89 1u97A12 VAL 25 HG13 -0.07 0.02 0.04 -0.04 0.97 0.93 1u97A12 VAL 25 HG23 -0.04 0.06 -0.21 -0.04 0.95 0.72 1u97A12 CYS 26 H -0.14 -0.14 0.24 -0.55 8.50 7.92 1u97A12 CYS 26 HA 0.04 0.11 0.38 -0.75 4.58 4.35 1u97A12 CYS 26 HB2 0.34 -0.06 0.15 -0.04 2.97 3.36 1u97A12 CYS 26 HB3 -0.04 0.28 -0.09 -0.04 2.97 3.07 1u97A12 LYS 27 H -0.05 -0.05 0.22 -0.55 8.42 7.98 1u97A12 LYS 27 HA -0.02 0.12 0.43 -0.75 4.32 4.09 1u97A12 LYS 27 HB2 -0.03 0.04 0.17 -0.04 1.87 2.02 1u97A12 LYS 27 HB3 -0.02 0.05 0.05 -0.04 1.79 1.83 1u97A12 LYS 27 HG2 -0.08 -0.13 0.16 -0.04 1.46 1.37 1u97A12 LYS 27 HG3 -0.04 0.07 0.07 -0.04 1.46 1.52 1u97A12 LYS 27 HD2 -0.03 0.04 0.04 -0.04 1.69 1.70 1u97A12 LYS 27 HD3 -0.05 -0.02 0.02 -0.04 1.68 1.59 1u97A12 LYS 27 HE2 -0.10 -0.02 0.02 -0.04 2.99 2.86 1u97A12 LYS 27 HE3 -0.05 0.03 0.02 -0.04 2.99 2.96 1u97A12 PRO 28 HA -0.00 0.11 0.48 -0.51 4.44 4.52 1u97A12 PRO 28 HB2 0.02 0.05 -0.05 -0.04 2.28 2.26 1u97A12 PRO 28 HB3 0.00 0.07 0.06 -0.04 2.02 2.11 1u97A12 PRO 28 HG2 0.02 0.07 -0.06 -0.04 2.03 2.02 1u97A12 PRO 28 HG3 0.01 0.12 0.00 -0.04 2.03 2.12 1u97A12 PRO 28 HD2 -0.00 -0.03 -0.03 -0.04 3.68 3.58 1u97A12 PRO 28 HD3 -0.01 0.16 0.12 -0.04 3.65 3.89 1u97A12 GLU 29 H 0.05 0.14 -0.46 -0.55 8.60 7.78 1u97A12 GLU 29 HA 0.09 0.03 0.36 -0.75 4.29 4.02 1u97A12 GLU 29 HB2 0.19 0.12 0.12 -0.04 2.09 2.47 1u97A12 GLU 29 HB3 0.26 0.02 0.02 -0.04 1.99 2.25 1u97A12 GLU 29 HG2 0.14 0.12 -0.02 -0.04 2.34 2.53 1u97A12 GLU 29 HG3 0.13 -0.02 -0.03 -0.04 2.34 2.38 1u97A12 LYS 30 H 0.00 0.36 -0.46 -0.55 8.42 7.77 1u97A12 LYS 30 HA -0.16 0.07 0.46 -0.75 4.32 3.94 1u97A12 LYS 30 HB2 -0.04 0.16 0.13 -0.04 1.87 2.08 1u97A12 LYS 30 HB3 -0.08 -0.03 0.01 -0.04 1.79 1.66 1u97A12 LYS 30 HG2 -0.14 -0.03 -0.01 -0.04 1.46 1.23 1u97A12 LYS 30 HG3 0.00 0.26 0.07 -0.04 1.46 1.75 1u97A12 LYS 30 HD2 -0.02 0.01 0.04 -0.04 1.69 1.68 1u97A12 LYS 30 HD3 -0.04 -0.02 -0.01 -0.04 1.68 1.57 1u97A12 LYS 30 HE2 0.03 -0.00 -0.05 -0.04 2.99 2.93 1u97A12 LYS 30 HE3 0.05 -0.02 -0.11 -0.04 2.99 2.87 1u97A12 GLU 31 H -0.03 0.23 -0.18 -0.55 8.60 8.08 1u97A12 GLU 31 HA -0.05 0.07 0.44 -0.75 4.29 4.00 1u97A12 GLU 31 HB2 -0.02 0.11 0.19 -0.04 2.09 2.32 1u97A12 GLU 31 HB3 -0.03 -0.00 0.00 -0.04 1.99 1.92 1u97A12 GLU 31 HG2 -0.02 0.00 0.03 -0.04 2.34 2.32 1u97A12 GLU 31 HG3 -0.03 0.00 0.03 -0.04 2.34 2.30 1u97A12 GLU 32 H -0.02 0.47 -0.13 -0.55 8.60 8.37 1u97A12 GLU 32 HA -0.13 0.06 0.41 -0.75 4.29 3.88 1u97A12 GLU 32 HB2 0.09 0.05 0.13 -0.04 2.09 2.31 1u97A12 GLU 32 HB3 0.09 -0.03 -0.00 -0.04 1.99 2.01 1u97A12 GLU 32 HG2 0.03 0.17 0.04 -0.04 2.34 2.54 1u97A12 GLU 32 HG3 0.11 -0.01 -0.04 -0.04 2.34 2.36 1u97A12 ARG 33 H -0.06 0.53 -0.12 -0.55 8.46 8.26 1u97A12 ARG 33 HA -0.17 -0.04 0.38 -0.75 4.34 3.76 1u97A12 ARG 33 HB2 -0.02 0.08 0.09 -0.04 1.90 2.02 1u97A12 ARG 33 HB3 -0.12 0.06 0.13 -0.04 1.80 1.82 1u97A12 ARG 33 HG2 -0.07 -0.02 -0.20 -0.04 1.67 1.34 1u97A12 ARG 33 HG3 0.02 -0.09 -0.05 -0.04 1.67 1.50 1u97A12 ARG 33 HD2 -0.07 0.05 -0.05 -0.04 3.22 3.11 1u97A12 ARG 33 HD3 -0.15 0.01 -0.06 -0.04 3.22 2.98 1u97A12 ASP 34 H -0.11 0.52 -0.21 -0.55 8.40 8.06 1u97A12 ASP 34 HA -0.07 0.01 0.37 -0.75 4.63 4.19 1u97A12 ASP 34 HB2 -0.07 0.07 0.13 -0.04 2.71 2.79 1u97A12 ASP 34 HB3 -0.07 0.06 0.13 -0.04 2.70 2.78 1u97A12 THR 35 H -0.12 0.53 -0.21 -0.55 8.28 7.93 1u97A12 THR 35 HA -0.04 0.02 0.38 -0.75 4.39 4.00 1u97A12 THR 35 HB -0.18 0.09 0.16 -0.04 4.32 4.35 1u97A12 THR 35 HG23 -0.09 -0.03 -0.03 -0.04 1.22 1.03 1u97A12 CYS 36 H -0.29 0.50 -0.29 -0.55 8.50 7.88 1u97A12 CYS 36 HA -0.15 -0.01 0.54 -0.75 4.58 4.21 1u97A12 CYS 36 HB2 -1.02 0.03 0.16 -0.04 2.97 2.10 1u97A12 CYS 36 HB3 -0.34 0.16 0.26 -0.04 2.97 3.02 1u97A12 ILE 37 H -0.09 0.63 0.08 -0.55 8.25 8.31 1u97A12 ILE 37 HA 0.00 0.24 0.46 -0.75 4.18 4.13 1u97A12 ILE 37 HB -0.03 0.08 0.06 -0.04 1.89 1.95 1u97A12 ILE 37 HG12 -0.00 -0.02 0.07 -0.04 1.49 1.50 1u97A12 ILE 37 HG13 -0.05 0.23 0.17 -0.04 1.21 1.52 1u97A12 ILE 37 HG23 -0.01 -0.02 -0.10 -0.04 0.93 0.76 1u97A12 ILE 37 HD13 -0.02 -0.03 -0.03 -0.04 0.88 0.76 1u97A12 LEU 38 H -0.02 0.31 -0.58 -0.55 8.37 7.53 1u97A12 LEU 38 HA -0.01 0.06 0.56 -0.75 4.35 4.21 1u97A12 LEU 38 HB2 -0.01 0.01 0.03 -0.04 1.64 1.63 1u97A12 LEU 38 HB3 0.02 0.04 0.08 -0.04 1.64 1.73 1u97A12 LEU 38 HG 0.01 0.01 -0.10 -0.04 1.64 1.52 1u97A12 LEU 38 HD13 -0.01 -0.01 0.04 -0.04 0.93 0.90 1u97A12 LEU 38 HD23 0.00 -0.02 -0.04 -0.04 0.89 0.78 1u97A12 PHE 39 H 0.11 0.30 -0.15 -0.55 8.34 8.06 1u97A12 PHE 39 HA -0.03 0.08 0.63 -0.75 4.62 4.55 1u97A12 PHE 39 HB2 -0.05 0.14 0.20 -0.04 3.15 3.39 1u97A12 PHE 39 HB3 -0.05 -0.16 0.28 -0.04 3.06 3.10 1u97A12 PHE 39 HD2 -0.02 -0.01 -0.06 -0.04 7.28 7.15 1u97A12 PHE 39 HE2 -0.01 -0.03 -0.02 -0.04 7.38 7.29 1u97A12 PHE 39 HZ -0.00 -0.02 -0.01 -0.04 7.32 7.24 1u97A12 ASN 40 H 0.21 0.33 0.23 -0.55 8.53 8.76 1u97A12 ASN 40 HA 0.06 0.07 0.55 -0.75 4.76 4.69 1u97A12 ASN 40 HB2 0.10 0.06 0.17 -0.04 2.88 3.16 1u97A12 ASN 40 HB3 0.08 -0.11 -0.00 -0.04 2.79 2.72 1u97A12 ASN 40 HD21 0.14 0.11 0.19 -0.04 7.03 7.42 1u97A12 ASN 40 HD22 0.14 -0.01 0.04 -0.04 7.74 7.87 1u97A12 GLY 41 H 0.04 0.31 0.10 -0.55 8.43 8.33 1u97A12 GLY 41 HA2 -0.00 0.36 0.27 -0.51 4.01 4.13 1u97A12 GLY 41 HA3 0.00 0.07 0.87 -0.51 4.01 4.44 1u97A12 GLN 42 H 0.01 0.10 0.22 -0.55 8.47 8.25 1u97A12 GLN 42 HA 0.02 0.23 0.95 -0.75 4.36 4.81 1u97A12 GLN 42 HB2 0.00 0.05 0.01 -0.04 2.15 2.18 1u97A12 GLN 42 HB3 0.01 -0.00 0.07 -0.04 2.02 2.06 1u97A12 GLN 42 HG2 0.01 0.01 -0.03 -0.04 2.40 2.35 1u97A12 GLN 42 HG3 0.01 0.02 0.08 -0.04 2.39 2.46 1u97A12 GLN 42 HE21 0.01 -0.00 -0.06 -0.04 6.97 6.87 1u97A12 GLN 42 HE22 0.01 0.00 -0.02 -0.04 7.69 7.63 1u97A12 ASP 43 H 0.01 -0.00 0.14 -0.55 8.40 8.00 1u97A12 ASP 43 HA 0.01 0.16 0.47 -0.75 4.63 4.52 1u97A12 ASP 43 HB2 0.01 0.03 0.13 -0.04 2.71 2.84 1u97A12 ASP 43 HB3 0.01 0.01 0.12 -0.04 2.70 2.79 1u97A12 SER 44 H 0.03 -0.03 -0.83 -0.55 8.46 7.08 1u97A12 SER 44 HA 0.03 0.14 0.51 -0.75 4.49 4.41 1u97A12 SER 44 HB2 0.04 0.12 -0.11 -0.04 3.95 3.96 1u97A12 SER 44 HB3 0.05 0.08 -0.13 -0.04 3.93 3.89 1u97A12 GLU 45 H 0.03 0.13 0.18 -0.55 8.60 8.40 1u97A12 GLU 45 HA 0.03 0.29 0.79 -0.75 4.29 4.64 1u97A12 GLU 45 HB2 0.02 -0.02 0.07 -0.04 2.09 2.12 1u97A12 GLU 45 HB3 0.02 0.04 0.10 -0.04 1.99 2.10 1u97A12 GLU 45 HG2 0.02 0.08 -0.07 -0.04 2.34 2.33 1u97A12 GLU 45 HG3 0.02 0.01 -0.03 -0.04 2.34 2.30 1u97A12 LYS 46 H 0.04 0.01 0.06 -0.55 8.42 7.99 1u97A12 LYS 46 HA 0.03 0.24 0.71 -0.75 4.32 4.55 1u97A12 LYS 46 HB2 0.03 0.08 0.07 -0.04 1.87 2.00 1u97A12 LYS 46 HB3 0.05 -0.03 0.11 -0.04 1.79 1.88 1u97A12 LYS 46 HG2 0.09 -0.00 -0.24 -0.04 1.46 1.26 1u97A12 LYS 46 HG3 0.02 -0.00 0.07 -0.04 1.46 1.51 1u97A12 LYS 46 HD2 0.02 0.03 0.01 -0.04 1.69 1.71 1u97A12 LYS 46 HD3 0.05 0.01 -0.01 -0.04 1.68 1.69 1u97A12 LYS 46 HE2 0.03 0.04 -0.01 -0.04 2.99 3.01 1u97A12 LYS 46 HE3 0.07 -0.00 -0.03 -0.04 2.99 2.98 1u97A12 CYS 47 H 0.08 0.05 -0.24 -0.55 8.50 7.83 1u97A12 CYS 47 HA 0.25 0.09 0.39 -0.75 4.58 4.55 1u97A12 CYS 47 HB2 0.10 0.05 0.05 -0.04 2.97 3.14 1u97A12 CYS 47 HB3 0.09 -0.03 0.01 -0.04 2.97 3.00 1u97A12 LYS 48 H 0.07 0.13 -0.89 -0.55 8.42 7.18 1u97A12 LYS 48 HA 0.08 0.09 0.38 -0.75 4.32 4.11 1u97A12 LYS 48 HB2 0.03 0.13 -0.05 -0.04 1.87 1.95 1u97A12 LYS 48 HB3 0.04 -0.01 0.07 -0.04 1.79 1.84 1u97A12 LYS 48 HG2 0.04 0.02 -0.01 -0.04 1.46 1.47 1u97A12 LYS 48 HG3 0.04 -0.05 -0.09 -0.04 1.46 1.32 1u97A12 LYS 48 HD2 0.02 0.08 0.06 -0.04 1.69 1.82 1u97A12 LYS 48 HD3 0.03 -0.03 0.02 -0.04 1.68 1.65 1u97A12 LYS 48 HE2 0.03 0.01 0.01 -0.04 2.99 3.00 1u97A12 LYS 48 HE3 0.03 0.04 0.07 -0.04 2.99 3.09 1u97A12 GLU 49 H 0.05 0.39 -0.57 -0.55 8.60 7.92 1u97A12 GLU 49 HA -0.05 0.08 0.42 -0.75 4.29 3.99 1u97A12 GLU 49 HB2 -0.10 0.09 0.14 -0.04 2.09 2.18 1u97A12 GLU 49 HB3 -0.30 -0.03 0.11 -0.04 1.99 1.73 1u97A12 GLU 49 HG2 -0.33 -0.03 -0.19 -0.04 2.34 1.75 1u97A12 GLU 49 HG3 -0.14 0.00 0.03 -0.04 2.34 2.20 1u97A12 PHE 50 H 0.12 0.25 -0.09 -0.55 8.34 8.06 1u97A12 PHE 50 HA 0.03 0.06 0.40 -0.75 4.62 4.35 1u97A12 PHE 50 HB2 0.01 0.13 0.12 -0.04 3.15 3.37 1u97A12 PHE 50 HB3 0.01 -0.02 -0.01 -0.04 3.06 3.00 1u97A12 PHE 50 HD2 0.01 0.01 0.03 -0.04 7.28 7.29 1u97A12 PHE 50 HE2 -0.01 -0.00 -0.01 -0.04 7.38 7.31 1u97A12 PHE 50 HZ -0.03 0.02 -0.01 -0.04 7.32 7.25 1u97A12 ILE 51 H 0.17 0.21 -0.35 -0.55 8.25 7.73 1u97A12 ILE 51 HA 0.15 0.06 0.41 -0.75 4.18 4.05 1u97A12 ILE 51 HB 0.08 0.11 0.12 -0.04 1.89 2.16 1u97A12 ILE 51 HG12 0.07 0.02 0.03 -0.04 1.49 1.57 1u97A12 ILE 51 HG13 0.12 0.06 0.09 -0.04 1.21 1.44 1u97A12 ILE 51 HG23 0.10 0.01 -0.05 -0.04 0.93 0.94 1u97A12 ILE 51 HD13 0.06 -0.00 -0.02 -0.04 0.88 0.87 1u97A12 GLU 52 H 0.07 0.55 -0.13 -0.55 8.60 8.54 1u97A12 GLU 52 HA 0.05 0.03 0.44 -0.75 4.29 4.05 1u97A12 GLU 52 HB2 0.01 0.13 0.19 -0.04 2.09 2.38 1u97A12 GLU 52 HB3 0.01 -0.05 0.05 -0.04 1.99 1.96 1u97A12 GLU 52 HG2 0.02 -0.04 0.06 -0.04 2.34 2.34 1u97A12 GLU 52 HG3 0.03 0.23 0.13 -0.04 2.34 2.69 1u97A12 LYS 53 H 0.05 0.47 -0.24 -0.55 8.42 8.15 1u97A12 LYS 53 HA 0.02 0.02 0.43 -0.75 4.32 4.04 1u97A12 LYS 53 HB2 -0.02 0.02 0.11 -0.04 1.87 1.94 1u97A12 LYS 53 HB3 0.08 0.14 0.19 -0.04 1.79 2.16 1u97A12 LYS 53 HG2 0.08 -0.01 -0.26 -0.04 1.46 1.22 1u97A12 LYS 53 HG3 0.02 -0.01 0.01 -0.04 1.46 1.45 1u97A12 LYS 53 HD2 -0.01 0.00 -0.02 -0.04 1.69 1.62 1u97A12 LYS 53 HD3 0.10 -0.02 -0.01 -0.04 1.68 1.71 1u97A12 LYS 53 HE2 0.05 -0.02 -0.05 -0.04 2.99 2.93 1u97A12 LYS 53 HE3 0.06 -0.03 -0.08 -0.04 2.99 2.90 1u97A12 TYR 54 H 0.21 0.54 -0.12 -0.55 8.29 8.36 1u97A12 TYR 54 HA 0.03 -0.01 0.46 -0.75 4.56 4.29 1u97A12 TYR 54 HB2 0.05 -0.04 0.09 -0.04 3.06 3.12 1u97A12 TYR 54 HB3 0.05 0.15 0.16 -0.04 2.98 3.30 1u97A12 TYR 54 HD2 0.03 0.01 -0.06 -0.04 7.15 7.09 1u97A12 TYR 54 HE2 0.03 0.02 -0.06 -0.04 6.85 6.81 1u97A12 LYS 55 H 0.10 0.36 -0.40 -0.55 8.42 7.93 1u97A12 LYS 55 HA -0.10 0.06 0.46 -0.75 4.32 3.98 1u97A12 LYS 55 HB2 0.08 0.10 0.12 -0.04 1.87 2.12 1u97A12 LYS 55 HB3 0.03 0.08 0.21 -0.04 1.79 2.07 1u97A12 LYS 55 HG2 -0.00 -0.02 -0.13 -0.04 1.46 1.27 1u97A12 LYS 55 HG3 0.01 -0.01 0.05 -0.04 1.46 1.47 1u97A12 LYS 55 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.64 1u97A12 LYS 55 HD3 0.04 0.01 -0.01 -0.04 1.68 1.68 1u97A12 LYS 55 HE2 0.02 0.01 0.05 -0.04 2.99 3.03 1u97A12 LYS 55 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1u97A12 GLU 56 H -0.00 0.63 0.05 -0.55 8.60 8.73 1u97A12 GLU 56 HA -0.01 0.04 0.45 -0.75 4.29 4.01 1u97A12 GLU 56 HB2 -0.00 -0.03 0.05 -0.04 2.09 2.06 1u97A12 GLU 56 HB3 -0.00 -0.00 0.13 -0.04 1.99 2.07 1u97A12 GLU 56 HG2 0.01 0.22 0.29 -0.04 2.34 2.82 1u97A12 GLU 56 HG3 0.00 0.02 0.06 -0.04 2.34 2.38 1u97A12 CYS 57 H -0.03 0.51 -0.17 -0.55 8.50 8.26 1u97A12 CYS 57 HA 0.00 -0.03 0.43 -0.75 4.58 4.23 1u97A12 CYS 57 HB2 -0.05 0.01 0.18 -0.04 2.97 3.07 1u97A12 CYS 57 HB3 -0.02 0.23 -0.03 -0.04 2.97 3.11 1u97A12 MET 58 H -0.21 0.51 -0.14 -0.55 8.47 8.08 1u97A12 MET 58 HA -0.00 -0.05 0.37 -0.75 4.52 4.08 1u97A12 MET 58 HB2 -0.59 -0.04 0.13 -0.04 2.15 1.61 1u97A12 MET 58 HB3 -0.29 0.10 0.13 -0.04 2.03 1.92 1u97A12 MET 58 HG2 0.02 0.07 -0.11 -0.04 2.63 2.57 1u97A12 MET 58 HG3 0.16 0.09 0.00 -0.04 2.56 2.77 1u97A12 MET 58 HE3 0.05 -0.03 -0.07 -0.04 2.10 2.01 1u97A12 LYS 59 H -0.05 0.37 -0.42 -0.55 8.42 7.76 1u97A12 LYS 59 HA 0.00 0.06 0.43 -0.75 4.32 4.06 1u97A12 LYS 59 HB2 -0.02 0.07 0.13 -0.04 1.87 2.00 1u97A12 LYS 59 HB3 -0.01 0.12 0.19 -0.04 1.79 2.05 1u97A12 LYS 59 HG2 -0.01 -0.05 -0.01 -0.04 1.46 1.34 1u97A12 LYS 59 HG3 -0.00 0.00 -0.19 -0.04 1.46 1.23 1u97A12 LYS 59 HD2 -0.02 0.01 0.06 -0.04 1.69 1.70 1u97A12 LYS 59 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.60 1u97A12 LYS 59 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1u97A12 LYS 59 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 1u97A12 GLY 60 H 0.02 0.49 -0.14 -0.55 8.43 8.25 1u97A12 GLY 60 HA2 0.02 0.05 0.53 -0.51 4.01 4.10 1u97A12 GLY 60 HA3 0.03 -0.01 0.35 -0.51 4.01 3.87 1u97A12 TYR 61 H 0.15 0.52 -0.10 -0.55 8.29 8.30 1u97A12 TYR 61 HA 0.01 -0.06 0.45 -0.75 4.56 4.20 1u97A12 TYR 61 HB2 -0.00 -0.05 0.11 -0.04 3.06 3.07 1u97A12 TYR 61 HB3 0.02 0.17 0.12 -0.04 2.98 3.24 1u97A12 TYR 61 HD2 0.02 -0.00 -0.01 -0.04 7.15 7.12 1u97A12 TYR 61 HE2 -0.05 -0.00 -0.01 -0.04 6.85 6.75 1u97A12 GLY 62 H 0.08 0.26 -0.40 -0.55 8.43 7.82 1u97A12 GLY 62 HA2 -0.02 0.04 0.22 -0.51 4.01 3.74 1u97A12 GLY 62 HA3 -0.14 0.14 0.92 -0.51 4.01 4.43 1u97A12 PHE 63 H 0.14 0.42 0.18 -0.55 8.34 8.53 1u97A12 PHE 63 HA 0.01 0.02 0.66 -0.75 4.62 4.56 1u97A12 PHE 63 HB2 0.12 0.04 -0.26 -0.04 3.15 3.01 1u97A12 PHE 63 HB3 0.14 0.02 0.00 -0.04 3.06 3.18 1u97A12 PHE 63 HD2 0.05 0.10 0.01 -0.04 7.28 7.40 1u97A12 PHE 63 HE2 0.05 -0.04 -0.01 -0.04 7.38 7.33 1u97A12 PHE 63 HZ 0.04 -0.04 -0.02 -0.04 7.32 7.26 1u97A12 GLU 64 H -0.72 0.06 0.10 -0.55 8.60 7.49 1u97A12 GLU 64 HA -0.14 0.10 0.36 -0.75 4.29 3.85 1u97A12 GLU 64 HB2 -0.48 -0.01 0.04 -0.04 2.09 1.60 1u97A12 GLU 64 HB3 -0.18 -0.07 0.07 -0.04 1.99 1.77 1u97A12 GLU 64 HG2 -0.16 0.01 0.02 -0.04 2.34 2.17 1u97A12 GLU 64 HG3 -0.13 0.04 0.02 -0.04 2.34 2.23 1u97A12 VAL 65 H -0.08 0.11 0.04 -0.55 8.24 7.77 1u97A12 VAL 65 HA 0.09 0.22 0.94 -0.75 4.13 4.62 1u97A12 VAL 65 HB 0.02 -0.04 0.20 -0.04 2.12 2.26 1u97A12 VAL 65 HG13 0.16 0.02 0.01 -0.04 0.97 1.11 1u97A12 VAL 65 HG23 -0.05 0.00 -0.07 -0.04 0.95 0.79 1u97A12 PRO 66 HA 0.02 0.11 0.50 -0.51 4.44 4.57 1u97A12 PRO 66 HB2 0.06 0.02 -0.02 -0.04 2.28 2.30 1u97A12 PRO 66 HB3 0.00 0.01 0.02 -0.04 2.02 2.00 1u97A12 PRO 66 HG2 0.19 0.02 -0.04 -0.04 2.03 2.16 1u97A12 PRO 66 HG3 0.13 0.03 -0.04 -0.04 2.03 2.11 1u97A12 PRO 66 HD2 0.24 0.13 0.10 -0.04 3.68 4.11 1u97A12 PRO 66 HD3 -0.09 0.11 -0.50 -0.04 3.65 3.12 1u97A12 SER 67 H 0.16 0.12 -0.15 -0.55 8.46 8.04 1u97A12 SER 67 HA 0.07 0.11 0.72 -0.75 4.49 4.63 1u97A12 SER 67 HB2 0.11 0.01 -0.01 -0.04 3.95 4.02 1u97A12 SER 67 HB3 0.18 0.03 0.00 -0.04 3.93 4.10 1u97A12 ALA 68 H 0.03 0.00 0.12 -0.55 8.40 8.01 1u97A12 ALA 68 HA 0.06 0.18 0.68 -0.75 4.34 4.50 1u97A12 ALA 68 HB3 0.04 0.03 -0.10 -0.04 1.41 1.34 1u97A12 ASN 69 H 0.01 0.05 0.09 -0.55 8.53 8.13 1u97A12 ASN 69 HA -0.00 0.22 0.44 -0.75 4.76 4.66 1u97A12 ASN 69 HB2 0.00 -0.00 0.10 -0.04 2.88 2.94 1u97A12 ASN 69 HB3 -0.00 0.05 0.06 -0.04 2.79 2.86 1u97A12 ASN 69 HD21 0.00 0.01 0.01 -0.04 7.03 7.01 1u97A12 ASN 69 HD22 0.01 0.02 -0.01 -0.04 7.74 7.71