============================================================================= 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. HIS 1 0.900 0.989 15.090 9.427 -99.200 -91.000 TYR 7 0.840 3.567 12.061 22.143 -99.200 -91.000 TYR 21 0.840 0.758 23.319 29.886 -99.200 -91.000 PHE 35 1.000 -4.962 11.607 16.122 -99.200 -91.000 PHE 38 1.000 -5.207 21.105 8.503 -99.200 -91.000 TYR 51 0.840 -9.956 24.982 14.520 -99.200 -91.000 HIS 53 0.900 -5.315 27.351 14.377 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u1sB1 HIS 5 HA -0.01 -0.08 0.19 -0.75 4.63 3.98 1u1sB1 HIS 5 HB2 0.01 0.06 -0.00 -0.04 3.26 3.29 1u1sB1 HIS 5 HB3 0.02 -0.10 0.13 -0.04 3.20 3.20 1u1sB1 HIS 5 HD2 -0.01 0.02 0.02 -0.04 6.97 6.94 1u1sB1 HIS 5 HE1 -0.09 0.07 0.05 -0.04 7.75 7.73 1u1sB1 SER 6 H 0.01 0.27 0.11 -0.55 8.46 8.30 1u1sB1 SER 6 HA 0.05 0.09 0.38 -0.75 4.49 4.25 1u1sB1 SER 6 HB2 0.02 0.03 0.10 -0.04 3.95 4.05 1u1sB1 SER 6 HB3 0.01 0.03 0.14 -0.04 3.93 4.07 1u1sB1 LEU 7 H 0.01 -0.04 -0.33 -0.55 8.37 7.47 1u1sB1 LEU 7 HA 0.03 0.25 0.93 -0.75 4.35 4.80 1u1sB1 LEU 7 HB2 -0.01 0.04 -0.01 -0.04 1.64 1.61 1u1sB1 LEU 7 HB3 -0.03 -0.06 0.09 -0.04 1.64 1.60 1u1sB1 LEU 7 HG -0.11 0.00 -0.29 -0.04 1.64 1.20 1u1sB1 LEU 7 HD13 -0.01 0.00 0.01 -0.04 0.93 0.89 1u1sB1 LEU 7 HD23 -0.09 0.01 -0.02 -0.04 0.89 0.75 1u1sB1 GLN 8 H 0.02 0.02 -0.01 -0.55 8.47 7.95 1u1sB1 GLN 8 HA -0.01 0.06 0.34 -0.75 4.36 4.00 1u1sB1 GLN 8 HB2 0.01 0.02 0.11 -0.04 2.15 2.25 1u1sB1 GLN 8 HB3 0.11 -0.01 0.11 -0.04 2.02 2.19 1u1sB1 GLN 8 HG2 -0.04 0.00 -0.31 -0.04 2.40 2.01 1u1sB1 GLN 8 HG3 -0.03 -0.00 -0.00 -0.04 2.39 2.31 1u1sB1 GLN 8 HE21 0.14 0.05 0.01 -0.04 6.97 7.12 1u1sB1 GLN 8 HE22 0.15 -0.06 0.03 -0.04 7.69 7.76 1u1sB1 ASP 9 H 0.10 0.39 -0.11 -0.55 8.40 8.22 1u1sB1 ASP 9 HA 0.07 0.01 0.40 -0.75 4.63 4.36 1u1sB1 ASP 9 HB2 0.11 0.25 0.08 -0.04 2.71 3.11 1u1sB1 ASP 9 HB3 0.15 -0.02 -0.07 -0.04 2.70 2.71 1u1sB1 PRO 10 HA 0.07 0.05 0.43 -0.51 4.44 4.47 1u1sB1 PRO 10 HB2 0.07 0.05 0.03 -0.04 2.28 2.39 1u1sB1 PRO 10 HB3 0.05 0.03 0.07 -0.04 2.02 2.13 1u1sB1 PRO 10 HG2 0.05 0.32 0.11 -0.04 2.03 2.48 1u1sB1 PRO 10 HG3 0.06 -0.03 0.02 -0.04 2.03 2.03 1u1sB1 PRO 10 HD2 0.07 0.11 -0.57 -0.04 3.68 3.26 1u1sB1 PRO 10 HD3 0.08 0.14 -0.06 -0.04 3.65 3.77 1u1sB1 TYR 11 H 0.14 0.54 -0.28 -0.55 8.29 8.15 1u1sB1 TYR 11 HA -0.03 0.02 0.37 -0.75 4.56 4.16 1u1sB1 TYR 11 HB2 -0.03 0.13 0.07 -0.04 3.06 3.19 1u1sB1 TYR 11 HB3 -0.08 0.06 0.13 -0.04 2.98 3.04 1u1sB1 TYR 11 HD2 -0.05 -0.00 -0.10 -0.04 7.15 6.96 1u1sB1 TYR 11 HE2 -0.02 0.01 -0.02 -0.04 6.85 6.78 1u1sB1 LEU 12 H -0.05 0.70 0.01 -0.55 8.37 8.48 1u1sB1 LEU 12 HA -0.21 0.01 0.41 -0.75 4.35 3.81 1u1sB1 LEU 12 HB2 -1.07 0.08 0.09 -0.04 1.64 0.70 1u1sB1 LEU 12 HB3 -1.21 -0.06 -0.04 -0.04 1.64 0.29 1u1sB1 LEU 12 HG -0.19 0.16 0.06 -0.04 1.64 1.63 1u1sB1 LEU 12 HD13 -0.48 -0.02 -0.10 -0.04 0.93 0.29 1u1sB1 LEU 12 HD23 -0.11 -0.02 -0.07 -0.04 0.89 0.65 1u1sB1 ASN 13 H -0.01 0.63 -0.22 -0.55 8.53 8.39 1u1sB1 ASN 13 HA 0.32 0.00 0.42 -0.75 4.76 4.75 1u1sB1 ASN 13 HB2 0.29 0.17 0.12 -0.04 2.88 3.42 1u1sB1 ASN 13 HB3 0.10 0.05 0.04 -0.04 2.79 2.95 1u1sB1 ASN 13 HD21 0.04 -0.02 -0.01 -0.04 7.03 7.00 1u1sB1 ASN 13 HD22 0.06 0.03 -0.05 -0.04 7.74 7.74 1u1sB1 THR 14 H -0.04 0.52 -0.26 -0.55 8.28 7.96 1u1sB1 THR 14 HA -0.02 0.02 0.50 -0.75 4.39 4.13 1u1sB1 THR 14 HB -0.15 0.07 0.14 -0.04 4.32 4.34 1u1sB1 THR 14 HG23 -0.07 -0.01 -0.05 -0.04 1.22 1.05 1u1sB1 LEU 15 H -0.17 0.51 -0.11 -0.55 8.37 8.06 1u1sB1 LEU 15 HA -0.12 0.00 0.39 -0.75 4.35 3.87 1u1sB1 LEU 15 HB2 -0.14 0.11 0.16 -0.04 1.64 1.72 1u1sB1 LEU 15 HB3 -0.10 -0.03 0.01 -0.04 1.64 1.48 1u1sB1 LEU 15 HG -0.46 0.20 0.07 -0.04 1.64 1.41 1u1sB1 LEU 15 HD13 -0.17 -0.04 -0.11 -0.04 0.93 0.58 1u1sB1 LEU 15 HD23 -0.21 -0.01 -0.03 -0.04 0.89 0.60 1u1sB1 ARG 16 H -0.01 0.47 -0.26 -0.55 8.46 8.11 1u1sB1 ARG 16 HA 0.02 0.17 0.47 -0.75 4.34 4.24 1u1sB1 ARG 16 HB2 0.16 -0.06 -0.00 -0.04 1.90 1.95 1u1sB1 ARG 16 HB3 0.13 0.03 0.17 -0.04 1.80 2.09 1u1sB1 ARG 16 HG2 0.05 -0.01 -0.29 -0.04 1.67 1.38 1u1sB1 ARG 16 HG3 0.07 0.16 -0.18 -0.04 1.67 1.68 1u1sB1 ARG 16 HD2 0.03 0.12 -0.03 -0.04 3.22 3.30 1u1sB1 ARG 16 HD3 0.20 -0.16 -0.15 -0.04 3.22 3.07 1u1sB1 LYS 17 H 0.03 0.66 0.04 -0.55 8.42 8.60 1u1sB1 LYS 17 HA 0.01 -0.00 0.42 -0.75 4.32 3.99 1u1sB1 LYS 17 HB2 0.00 0.07 0.21 -0.04 1.87 2.12 1u1sB1 LYS 17 HB3 0.00 -0.06 0.03 -0.04 1.79 1.72 1u1sB1 LYS 17 HG2 0.01 -0.06 0.08 -0.04 1.46 1.45 1u1sB1 LYS 17 HG3 0.04 0.11 0.14 -0.04 1.46 1.70 1u1sB1 LYS 17 HD2 0.02 0.01 -0.03 -0.04 1.69 1.65 1u1sB1 LYS 17 HD3 0.01 -0.03 0.01 -0.04 1.68 1.64 1u1sB1 LYS 17 HE2 0.01 -0.02 0.02 -0.04 2.99 2.95 1u1sB1 LYS 17 HE3 0.02 -0.02 0.01 -0.04 2.99 2.95 1u1sB1 GLU 18 H -0.02 0.56 -0.28 -0.55 8.60 8.32 1u1sB1 GLU 18 HA -0.01 0.12 0.74 -0.75 4.29 4.38 1u1sB1 GLU 18 HB2 -0.04 0.17 0.10 -0.04 2.09 2.27 1u1sB1 GLU 18 HB3 -0.03 -0.07 0.13 -0.04 1.99 1.99 1u1sB1 GLU 18 HG2 -0.02 -0.03 0.01 -0.04 2.34 2.26 1u1sB1 GLU 18 HG3 -0.02 -0.05 -0.08 -0.04 2.34 2.16 1u1sB1 ARG 19 H -0.01 0.45 -0.43 -0.55 8.46 7.91 1u1sB1 ARG 19 HA -0.01 0.04 0.33 -0.75 4.34 3.95 1u1sB1 ARG 19 HB2 -0.01 0.09 -0.07 -0.04 1.90 1.87 1u1sB1 ARG 19 HB3 -0.01 -0.11 0.16 -0.04 1.80 1.80 1u1sB1 ARG 19 HG2 -0.00 -0.00 0.02 -0.04 1.67 1.64 1u1sB1 ARG 19 HG3 -0.01 0.14 -0.18 -0.04 1.67 1.58 1u1sB1 ARG 19 HD2 -0.01 -0.01 -0.06 -0.04 3.22 3.11 1u1sB1 ARG 19 HD3 -0.01 -0.08 -0.01 -0.04 3.22 3.09 1u1sB1 VAL 20 H -0.03 0.43 -0.08 -0.55 8.24 8.00 1u1sB1 VAL 20 HA -0.03 0.14 0.51 -0.75 4.13 4.00 1u1sB1 VAL 20 HB -0.07 -0.11 0.12 -0.04 2.12 2.02 1u1sB1 VAL 20 HG13 -0.04 0.05 -0.05 -0.04 0.97 0.89 1u1sB1 VAL 20 HG23 -0.06 0.00 -0.06 -0.04 0.95 0.80 1u1sB1 PRO 21 HA -0.01 0.14 0.51 -0.51 4.44 4.57 1u1sB1 PRO 21 HB2 -0.01 -0.06 0.11 -0.04 2.28 2.28 1u1sB1 PRO 21 HB3 -0.01 -0.01 0.11 -0.04 2.02 2.07 1u1sB1 PRO 21 HG2 -0.01 -0.01 0.11 -0.04 2.03 2.09 1u1sB1 PRO 21 HG3 -0.01 0.08 0.10 -0.04 2.03 2.16 1u1sB1 PRO 21 HD2 -0.01 -0.01 0.25 -0.04 3.68 3.87 1u1sB1 PRO 21 HD3 -0.01 0.33 0.36 -0.04 3.65 4.29 1u1sB1 VAL 22 H -0.02 0.71 0.47 -0.55 8.24 8.86 1u1sB1 VAL 22 HA 0.01 0.17 0.99 -0.75 4.13 4.55 1u1sB1 VAL 22 HB 0.02 -0.05 -0.17 -0.04 2.12 1.88 1u1sB1 VAL 22 HG13 -0.03 0.06 -0.23 -0.04 0.97 0.73 1u1sB1 VAL 22 HG23 -0.01 0.01 -0.24 -0.04 0.95 0.66 1u1sB1 SER 23 H 0.04 0.61 0.21 -0.55 8.46 8.77 1u1sB1 SER 23 HA -0.10 0.28 0.99 -0.75 4.49 4.91 1u1sB1 SER 23 HB2 0.12 0.04 0.18 -0.04 3.95 4.26 1u1sB1 SER 23 HB3 -0.23 -0.03 -0.01 -0.04 3.93 3.61 1u1sB1 ILE 24 H -0.13 0.76 0.23 -0.55 8.25 8.56 1u1sB1 ILE 24 HA 0.04 0.23 1.06 -0.75 4.18 4.76 1u1sB1 ILE 24 HB -0.04 -0.07 0.05 -0.04 1.89 1.79 1u1sB1 ILE 24 HG12 0.01 0.03 -0.16 -0.04 1.49 1.34 1u1sB1 ILE 24 HG13 -0.02 -0.01 -0.38 -0.04 1.21 0.76 1u1sB1 ILE 24 HG23 0.01 -0.00 -0.23 -0.04 0.93 0.67 1u1sB1 ILE 24 HD13 -0.01 -0.01 -0.21 -0.04 0.88 0.61 1u1sB1 TYR 25 H 0.24 0.62 0.28 -0.55 8.29 8.88 1u1sB1 TYR 25 HA 0.01 0.22 0.94 -0.75 4.56 4.98 1u1sB1 TYR 25 HB2 0.01 -0.10 0.16 -0.04 3.06 3.09 1u1sB1 TYR 25 HB3 0.01 0.09 -0.02 -0.04 2.98 3.02 1u1sB1 TYR 25 HD2 0.01 0.07 -0.13 -0.04 7.15 7.05 1u1sB1 TYR 25 HE2 0.01 0.02 -0.07 -0.04 6.85 6.77 1u1sB1 LEU 26 H 0.07 0.75 0.28 -0.55 8.37 8.92 1u1sB1 LEU 26 HA 0.07 0.18 0.89 -0.75 4.35 4.74 1u1sB1 LEU 26 HB2 0.05 -0.17 0.15 -0.04 1.64 1.63 1u1sB1 LEU 26 HB3 0.05 0.02 0.20 -0.04 1.64 1.87 1u1sB1 LEU 26 HG 0.01 0.14 -0.05 -0.04 1.64 1.70 1u1sB1 LEU 26 HD13 0.03 -0.02 -0.04 -0.04 0.93 0.85 1u1sB1 LEU 26 HD23 0.04 -0.01 -0.22 -0.04 0.89 0.66 1u1sB1 VAL 27 H 0.07 0.65 0.23 -0.55 8.24 8.64 1u1sB1 VAL 27 HA 0.05 0.09 0.36 -0.75 4.13 3.87 1u1sB1 VAL 27 HB 0.04 0.00 0.04 -0.04 2.12 2.16 1u1sB1 VAL 27 HG13 0.06 0.03 -0.18 -0.04 0.97 0.83 1u1sB1 VAL 27 HG23 0.06 0.04 0.05 -0.04 0.95 1.06 1u1sB1 ASN 28 H 0.05 0.04 -0.23 -0.55 8.53 7.84 1u1sB1 ASN 28 HA 0.03 0.18 0.55 -0.75 4.76 4.76 1u1sB1 ASN 28 HB2 0.03 0.04 0.12 -0.04 2.88 3.02 1u1sB1 ASN 28 HB3 0.03 0.02 0.07 -0.04 2.79 2.87 1u1sB1 ASN 28 HD21 0.03 0.01 0.01 -0.04 7.03 7.04 1u1sB1 ASN 28 HD22 0.03 0.03 0.02 -0.04 7.74 7.79 1u1sB1 GLY 29 H 0.07 0.46 -0.48 -0.55 8.43 7.92 1u1sB1 GLY 29 HA2 0.09 0.06 0.25 -0.51 4.01 3.90 1u1sB1 GLY 29 HA3 0.06 0.18 0.74 -0.51 4.01 4.47 1u1sB1 ILE 30 H 0.04 -0.04 -0.19 -0.55 8.25 7.51 1u1sB1 ILE 30 HA 0.02 0.11 0.50 -0.75 4.18 4.05 1u1sB1 ILE 30 HB 0.02 -0.10 0.06 -0.04 1.89 1.83 1u1sB1 ILE 30 HG12 0.01 0.00 -0.02 -0.04 1.49 1.45 1u1sB1 ILE 30 HG13 0.01 0.05 -0.01 -0.04 1.21 1.23 1u1sB1 ILE 30 HG23 -0.01 0.00 -0.23 -0.04 0.93 0.65 1u1sB1 ILE 30 HD13 0.03 -0.02 -0.17 -0.04 0.88 0.68 1u1sB1 LYS 31 H -0.04 0.16 0.20 -0.55 8.42 8.19 1u1sB1 LYS 31 HA -0.33 0.18 0.91 -0.75 4.32 4.33 1u1sB1 LYS 31 HB2 -0.19 0.05 0.02 -0.04 1.87 1.71 1u1sB1 LYS 31 HB3 -0.12 -0.04 0.15 -0.04 1.79 1.74 1u1sB1 LYS 31 HG2 -0.30 0.03 -0.32 -0.04 1.46 0.83 1u1sB1 LYS 31 HG3 -1.02 -0.01 -0.09 -0.04 1.46 0.29 1u1sB1 LYS 31 HD2 -0.04 0.01 -0.04 -0.04 1.69 1.58 1u1sB1 LYS 31 HD3 -0.08 -0.03 -0.06 -0.04 1.68 1.47 1u1sB1 LYS 31 HE2 -0.10 0.00 -0.09 -0.04 2.99 2.76 1u1sB1 LYS 31 HE3 -0.07 0.01 -0.07 -0.04 2.99 2.82 1u1sB1 LEU 32 H -0.21 0.78 0.34 -0.55 8.37 8.73 1u1sB1 LEU 32 HA -0.07 0.15 0.89 -0.75 4.35 4.57 1u1sB1 LEU 32 HB2 -0.06 -0.04 0.08 -0.04 1.64 1.58 1u1sB1 LEU 32 HB3 -0.04 0.02 -0.01 -0.04 1.64 1.56 1u1sB1 LEU 32 HG -0.04 0.05 -0.15 -0.04 1.64 1.45 1u1sB1 LEU 32 HD13 -0.01 -0.01 -0.12 -0.04 0.93 0.74 1u1sB1 LEU 32 HD23 -0.02 0.02 -0.17 -0.04 0.89 0.68 1u1sB1 GLN 33 H -0.05 0.22 0.19 -0.55 8.47 8.28 1u1sB1 GLN 33 HA -0.06 0.36 1.08 -0.75 4.36 4.99 1u1sB1 GLN 33 HB2 -0.04 -0.06 0.04 -0.04 2.15 2.05 1u1sB1 GLN 33 HB3 -0.03 0.03 0.05 -0.04 2.02 2.02 1u1sB1 GLN 33 HG2 -0.08 0.10 0.01 -0.04 2.40 2.39 1u1sB1 GLN 33 HG3 -0.10 -0.07 -0.45 -0.04 2.39 1.72 1u1sB1 GLN 33 HE21 -0.01 -0.01 -0.05 -0.04 6.97 6.86 1u1sB1 GLN 33 HE22 -0.02 0.04 -0.07 -0.04 7.69 7.59 1u1sB1 GLY 34 H -0.03 0.57 0.36 -0.55 8.43 8.79 1u1sB1 GLY 34 HA2 -0.02 0.00 0.34 -0.51 4.01 3.83 1u1sB1 GLY 34 HA3 -0.02 0.10 0.65 -0.51 4.01 4.23 1u1sB1 GLN 35 H -0.01 0.49 0.34 -0.55 8.47 8.75 1u1sB1 GLN 35 HA -0.01 0.27 0.91 -0.75 4.36 4.77 1u1sB1 GLN 35 HB2 -0.01 -0.03 0.03 -0.04 2.15 2.11 1u1sB1 GLN 35 HB3 -0.01 0.10 -0.08 -0.04 2.02 2.00 1u1sB1 GLN 35 HG2 -0.01 0.10 -0.42 -0.04 2.40 2.02 1u1sB1 GLN 35 HG3 -0.01 -0.18 -0.26 -0.04 2.39 1.90 1u1sB1 GLN 35 HE21 -0.01 -0.04 0.03 -0.04 6.97 6.91 1u1sB1 GLN 35 HE22 -0.01 -0.05 -0.03 -0.04 7.69 7.56 1u1sB1 ILE 36 H -0.01 0.26 0.04 -0.55 8.25 7.99 1u1sB1 ILE 36 HA 0.01 0.12 0.67 -0.75 4.18 4.23 1u1sB1 ILE 36 HB 0.01 0.03 0.02 -0.04 1.89 1.91 1u1sB1 ILE 36 HG12 -0.02 0.04 -0.06 -0.04 1.49 1.40 1u1sB1 ILE 36 HG13 -0.05 -0.01 -0.07 -0.04 1.21 1.04 1u1sB1 ILE 36 HG23 0.09 -0.01 -0.20 -0.04 0.93 0.77 1u1sB1 ILE 36 HD13 -0.01 -0.02 -0.24 -0.04 0.88 0.57 1u1sB1 GLU 37 H 0.02 0.59 0.41 -0.55 8.60 9.08 1u1sB1 GLU 37 HA 0.02 0.16 0.65 -0.75 4.29 4.36 1u1sB1 GLU 37 HB2 0.00 -0.02 0.00 -0.04 2.09 2.04 1u1sB1 GLU 37 HB3 0.01 -0.03 0.05 -0.04 1.99 1.98 1u1sB1 GLU 37 HG2 -0.00 -0.05 -0.19 -0.04 2.34 2.05 1u1sB1 GLU 37 HG3 0.00 0.04 0.05 -0.04 2.34 2.38 1u1sB1 SER 38 H 0.06 0.31 0.27 -0.55 8.46 8.55 1u1sB1 SER 38 HA 0.05 0.15 0.41 -0.75 4.49 4.34 1u1sB1 SER 38 HB2 -0.08 -0.02 0.11 -0.04 3.95 3.91 1u1sB1 SER 38 HB3 -0.03 0.22 -0.02 -0.04 3.93 4.06 1u1sB1 PHE 39 H -0.30 0.36 0.22 -0.55 8.34 8.07 1u1sB1 PHE 39 HA -0.04 0.05 0.62 -0.75 4.62 4.49 1u1sB1 PHE 39 HB2 -0.03 0.16 0.21 -0.04 3.15 3.44 1u1sB1 PHE 39 HB3 -0.03 0.01 -0.09 -0.04 3.06 2.92 1u1sB1 PHE 39 HD2 -0.04 0.06 -0.28 -0.04 7.28 6.98 1u1sB1 PHE 39 HE2 -0.03 0.00 -0.18 -0.04 7.38 7.13 1u1sB1 PHE 39 HZ -0.01 0.07 -0.02 -0.04 7.32 7.31 1u1sB1 ASP 40 H 0.11 0.52 0.28 -0.55 8.40 8.76 1u1sB1 ASP 40 HA -0.15 0.23 0.67 -0.75 4.63 4.63 1u1sB1 ASP 40 HB2 -0.05 -0.07 0.24 -0.04 2.71 2.79 1u1sB1 ASP 40 HB3 -0.07 0.12 -0.01 -0.04 2.70 2.69 1u1sB1 GLN 41 H -0.09 0.15 0.16 -0.55 8.47 8.15 1u1sB1 GLN 41 HA -0.28 0.13 0.40 -0.75 4.36 3.85 1u1sB1 GLN 41 HB2 -0.23 0.01 0.17 -0.04 2.15 2.05 1u1sB1 GLN 41 HB3 -0.48 -0.02 0.08 -0.04 2.02 1.56 1u1sB1 GLN 41 HG2 -0.88 0.02 0.03 -0.04 2.40 1.52 1u1sB1 GLN 41 HG3 -0.44 0.02 0.08 -0.04 2.39 2.02 1u1sB1 GLN 41 HE21 0.08 0.01 0.00 -0.04 6.97 7.03 1u1sB1 GLN 41 HE22 -0.21 0.01 0.01 -0.04 7.69 7.46 1u1sB1 PHE 42 H 0.07 -0.06 -0.17 -0.55 8.34 7.62 1u1sB1 PHE 42 HA 0.07 0.31 1.14 -0.75 4.62 5.39 1u1sB1 PHE 42 HB2 0.08 -0.01 0.01 -0.04 3.15 3.19 1u1sB1 PHE 42 HB3 0.16 -0.03 0.08 -0.04 3.06 3.23 1u1sB1 PHE 42 HD2 0.10 -0.03 0.00 -0.04 7.28 7.31 1u1sB1 PHE 42 HE2 0.07 0.02 -0.02 -0.04 7.38 7.41 1u1sB1 PHE 42 HZ 0.07 0.02 -0.02 -0.04 7.32 7.35 1u1sB1 VAL 43 H 0.07 0.01 0.04 -0.55 8.24 7.81 1u1sB1 VAL 43 HA -0.06 0.23 1.13 -0.75 4.13 4.68 1u1sB1 VAL 43 HB -0.24 0.07 -0.03 -0.04 2.12 1.88 1u1sB1 VAL 43 HG13 -0.43 -0.03 -0.26 -0.04 0.97 0.21 1u1sB1 VAL 43 HG23 -0.05 -0.03 -0.18 -0.04 0.95 0.65 1u1sB1 ILE 44 H -0.06 0.65 0.34 -0.55 8.25 8.63 1u1sB1 ILE 44 HA 0.10 0.18 1.04 -0.75 4.18 4.74 1u1sB1 ILE 44 HB -0.01 -0.04 0.03 -0.04 1.89 1.83 1u1sB1 ILE 44 HG12 0.03 0.06 -0.06 -0.04 1.49 1.47 1u1sB1 ILE 44 HG13 0.02 -0.10 -0.46 -0.04 1.21 0.63 1u1sB1 ILE 44 HG23 0.02 0.02 -0.21 -0.04 0.93 0.72 1u1sB1 ILE 44 HD13 -0.04 0.01 -0.14 -0.04 0.88 0.67 1u1sB1 LEU 45 H 0.05 0.79 0.34 -0.55 8.37 9.00 1u1sB1 LEU 45 HA -0.02 0.22 1.01 -0.75 4.35 4.80 1u1sB1 LEU 45 HB2 -0.01 -0.05 -0.03 -0.04 1.64 1.51 1u1sB1 LEU 45 HB3 0.01 -0.10 0.19 -0.04 1.64 1.70 1u1sB1 LEU 45 HG -0.01 0.02 -0.23 -0.04 1.64 1.38 1u1sB1 LEU 45 HD13 -0.02 0.08 -0.15 -0.04 0.93 0.80 1u1sB1 LEU 45 HD23 -0.01 -0.00 -0.10 -0.04 0.89 0.73 1u1sB1 LEU 46 H -0.01 0.75 0.40 -0.55 8.37 8.97 1u1sB1 LEU 46 HA -0.00 0.23 0.81 -0.75 4.35 4.64 1u1sB1 LEU 46 HB2 -0.01 -0.04 -0.11 -0.04 1.64 1.43 1u1sB1 LEU 46 HB3 -0.01 -0.00 0.03 -0.04 1.64 1.62 1u1sB1 LEU 46 HG -0.02 0.05 -0.24 -0.04 1.64 1.40 1u1sB1 LEU 46 HD13 -0.01 0.03 -0.45 -0.04 0.93 0.46 1u1sB1 LEU 46 HD23 -0.03 -0.02 -0.30 -0.04 0.89 0.50 1u1sB1 LYS 47 H -0.01 0.52 0.34 -0.55 8.42 8.72 1u1sB1 LYS 47 HA -0.01 0.07 0.87 -0.75 4.32 4.49 1u1sB1 LYS 47 HB2 -0.01 0.01 0.01 -0.04 1.87 1.85 1u1sB1 LYS 47 HB3 -0.00 -0.01 -0.17 -0.04 1.79 1.57 1u1sB1 LYS 47 HG2 0.00 -0.03 -0.06 -0.04 1.46 1.33 1u1sB1 LYS 47 HG3 -0.00 0.01 0.07 -0.04 1.46 1.50 1u1sB1 LYS 47 HD2 -0.00 -0.00 -0.11 -0.04 1.69 1.53 1u1sB1 LYS 47 HD3 -0.00 -0.02 -0.06 -0.04 1.68 1.55 1u1sB1 LYS 47 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.89 1u1sB1 LYS 47 HE3 -0.00 0.04 -0.14 -0.04 2.99 2.85 1u1sB1 ASN 48 H -0.01 0.16 -0.16 -0.55 8.53 7.98 1u1sB1 ASN 48 HA -0.01 0.08 0.23 -0.75 4.76 4.30 1u1sB1 ASN 48 HB2 -0.01 0.39 0.70 -0.04 2.88 3.92 1u1sB1 ASN 48 HB3 -0.01 -0.32 0.27 -0.04 2.79 2.68 1u1sB1 ASN 48 HD21 -0.01 0.02 0.01 -0.04 7.03 7.01 1u1sB1 ASN 48 HD22 -0.01 0.08 0.05 -0.04 7.74 7.82 1u1sB1 THR 49 H -0.01 0.20 0.11 -0.55 8.28 8.03 1u1sB1 THR 49 HA -0.01 0.12 0.58 -0.75 4.39 4.33 1u1sB1 THR 49 HB -0.01 0.02 0.09 -0.04 4.32 4.38 1u1sB1 THR 49 HG23 -0.01 0.00 0.05 -0.04 1.22 1.22 1u1sB1 VAL 50 H -0.01 0.14 -0.17 -0.55 8.24 7.65 1u1sB1 VAL 50 HA -0.01 0.15 0.70 -0.75 4.13 4.22 1u1sB1 VAL 50 HB -0.01 0.06 -0.10 -0.04 2.12 2.02 1u1sB1 VAL 50 HG13 -0.01 -0.02 0.02 -0.04 0.97 0.92 1u1sB1 VAL 50 HG23 -0.00 0.01 -0.14 -0.04 0.95 0.77 1u1sB1 SER 51 H -0.01 0.17 0.08 -0.55 8.46 8.16 1u1sB1 SER 51 HA -0.01 0.25 0.84 -0.75 4.49 4.83 1u1sB1 SER 51 HB2 -0.01 -0.04 0.12 -0.04 3.95 3.98 1u1sB1 SER 51 HB3 -0.01 -0.01 0.12 -0.04 3.93 4.00 1u1sB1 GLN 52 H -0.01 0.74 0.40 -0.55 8.47 9.06 1u1sB1 GLN 52 HA -0.01 0.05 0.53 -0.75 4.36 4.17 1u1sB1 GLN 52 HB2 -0.01 -0.01 -0.00 -0.04 2.15 2.09 1u1sB1 GLN 52 HB3 -0.00 0.16 -0.30 -0.04 2.02 1.83 1u1sB1 GLN 52 HG2 -0.01 0.07 -0.17 -0.04 2.40 2.25 1u1sB1 GLN 52 HG3 -0.01 -0.07 -0.29 -0.04 2.39 1.98 1u1sB1 GLN 52 HE21 -0.02 -0.03 -0.08 -0.04 6.97 6.81 1u1sB1 GLN 52 HE22 -0.02 0.14 -0.12 -0.04 7.69 7.65 1u1sB1 MET 53 H -0.02 0.19 0.16 -0.55 8.47 8.25 1u1sB1 MET 53 HA -0.06 0.20 0.91 -0.75 4.52 4.81 1u1sB1 MET 53 HB2 -0.06 0.00 0.00 -0.04 2.15 2.05 1u1sB1 MET 53 HB3 -0.08 -0.00 0.13 -0.04 2.03 2.03 1u1sB1 MET 53 HG2 -0.35 -0.01 -0.36 -0.04 2.63 1.87 1u1sB1 MET 53 HG3 -0.16 -0.01 -0.14 -0.04 2.56 2.22 1u1sB1 MET 53 HE3 -0.16 0.00 -0.08 -0.04 2.10 1.82 1u1sB1 VAL 54 H -0.08 0.85 0.36 -0.55 8.24 8.83 1u1sB1 VAL 54 HA -0.03 0.15 0.88 -0.75 4.13 4.38 1u1sB1 VAL 54 HB -0.03 -0.04 0.04 -0.04 2.12 2.05 1u1sB1 VAL 54 HG13 0.00 0.03 -0.21 -0.04 0.97 0.76 1u1sB1 VAL 54 HG23 -0.02 0.03 -0.18 -0.04 0.95 0.74 1u1sB1 TYR 55 H 0.06 0.18 0.13 -0.55 8.29 8.11 1u1sB1 TYR 55 HA -0.11 0.18 0.79 -0.75 4.56 4.67 1u1sB1 TYR 55 HB2 -0.35 0.00 0.17 -0.04 3.06 2.84 1u1sB1 TYR 55 HB3 -1.19 -0.07 0.06 -0.04 2.98 1.74 1u1sB1 TYR 55 HD2 -0.04 0.03 0.03 -0.04 7.15 7.12 1u1sB1 TYR 55 HE2 0.02 0.01 -0.04 -0.04 6.85 6.80 1u1sB1 LYS 56 H 0.03 0.71 0.33 -0.55 8.42 8.94 1u1sB1 LYS 56 HA 0.02 0.05 0.32 -0.75 4.32 3.96 1u1sB1 LYS 56 HB2 0.13 0.03 0.12 -0.04 1.87 2.11 1u1sB1 LYS 56 HB3 0.07 0.03 -0.03 -0.04 1.79 1.83 1u1sB1 LYS 56 HG2 0.02 -0.02 -0.14 -0.04 1.46 1.28 1u1sB1 LYS 56 HG3 0.04 -0.04 -0.38 -0.04 1.46 1.04 1u1sB1 LYS 56 HD2 0.02 0.14 -0.10 -0.04 1.69 1.72 1u1sB1 LYS 56 HD3 0.03 -0.03 -0.07 -0.04 1.68 1.57 1u1sB1 LYS 56 HE2 -0.01 -0.07 -0.16 -0.04 2.99 2.71 1u1sB1 LYS 56 HE3 0.06 0.01 -0.27 -0.04 2.99 2.74 1u1sB1 HIS 57 H -0.03 0.09 -0.17 -0.55 8.41 7.75 1u1sB1 HIS 57 HA 0.09 0.13 0.38 -0.75 4.63 4.48 1u1sB1 HIS 57 HB2 0.06 0.04 0.10 -0.04 3.26 3.42 1u1sB1 HIS 57 HB3 0.12 -0.00 0.11 -0.04 3.20 3.39 1u1sB1 HIS 57 HD2 0.07 0.01 0.03 -0.04 6.97 7.04 1u1sB1 HIS 57 HE1 -0.16 0.01 -0.03 -0.04 7.75 7.53 1u1sB1 ALA 58 H -0.01 0.37 -0.59 -0.55 8.40 7.62 1u1sB1 ALA 58 HA 0.17 0.15 0.75 -0.75 4.34 4.65 1u1sB1 ALA 58 HB3 0.13 -0.01 0.09 -0.04 1.41 1.57 1u1sB1 ILE 59 H 0.07 0.60 -0.18 -0.55 8.25 8.19 1u1sB1 ILE 59 HA 0.06 0.05 0.75 -0.75 4.18 4.29 1u1sB1 ILE 59 HB 0.04 0.12 0.06 -0.04 1.89 2.07 1u1sB1 ILE 59 HG12 0.03 -0.02 -0.22 -0.04 1.49 1.24 1u1sB1 ILE 59 HG13 0.03 0.06 -0.15 -0.04 1.21 1.10 1u1sB1 ILE 59 HG23 0.05 -0.00 -0.33 -0.04 0.93 0.60 1u1sB1 ILE 59 HD13 0.01 -0.03 -0.20 -0.04 0.88 0.61 1u1sB1 SER 60 H 0.08 0.66 0.33 -0.55 8.46 8.99 1u1sB1 SER 60 HA 0.04 0.17 0.81 -0.75 4.49 4.76 1u1sB1 SER 60 HB2 0.03 -0.02 -0.04 -0.04 3.95 3.88 1u1sB1 SER 60 HB3 0.05 -0.05 -0.15 -0.04 3.93 3.74 1u1sB1 THR 61 H 0.11 0.32 0.26 -0.55 8.28 8.42 1u1sB1 THR 61 HA 0.03 0.22 0.87 -0.75 4.39 4.76 1u1sB1 THR 61 HB 0.02 0.05 -0.03 -0.04 4.32 4.31 1u1sB1 THR 61 HG23 -0.02 0.00 -0.24 -0.04 1.22 0.92 1u1sB1 VAL 62 H 0.05 0.27 0.12 -0.55 8.24 8.12 1u1sB1 VAL 62 HA 0.10 0.19 0.95 -0.75 4.13 4.61 1u1sB1 VAL 62 HB 0.11 -0.01 0.12 -0.04 2.12 2.29 1u1sB1 VAL 62 HG13 0.09 0.00 -0.19 -0.04 0.97 0.83 1u1sB1 VAL 62 HG23 0.04 -0.01 -0.17 -0.04 0.95 0.76 1u1sB1 VAL 63 H 0.14 0.81 0.25 -0.55 8.24 8.89 1u1sB1 VAL 63 HA 0.11 0.21 0.98 -0.75 4.13 4.67 1u1sB1 VAL 63 HB 0.21 -0.05 0.16 -0.04 2.12 2.40 1u1sB1 VAL 63 HG13 0.07 0.05 -0.10 -0.04 0.97 0.95 1u1sB1 VAL 63 HG23 0.12 -0.01 -0.18 -0.04 0.95 0.84 1u1sB1 PRO 64 HA 0.01 0.11 0.57 -0.51 4.44 4.62 1u1sB1 PRO 64 HB2 0.01 0.13 -0.09 -0.04 2.28 2.28 1u1sB1 PRO 64 HB3 -0.05 0.07 0.08 -0.04 2.02 2.08 1u1sB1 PRO 64 HG2 0.05 -0.03 0.03 -0.04 2.03 2.04 1u1sB1 PRO 64 HG3 0.00 0.00 -0.05 -0.04 2.03 1.95 1u1sB1 PRO 64 HD2 0.12 0.07 0.16 -0.04 3.68 3.98 1u1sB1 PRO 64 HD3 0.18 0.31 0.07 -0.04 3.65 4.17 1u1sB1 SER 65 H 0.00 0.76 0.33 -0.55 8.46 9.01 1u1sB1 SER 65 HA 0.02 0.01 0.41 -0.75 4.49 4.18 1u1sB1 SER 65 HB2 0.00 -0.07 0.07 -0.04 3.95 3.92 1u1sB1 SER 65 HB3 0.00 -0.05 0.04 -0.04 3.93 3.88 1u1sB1 ARG 66 H -0.01 0.18 -0.23 -0.55 8.46 7.84 1u1sB1 ARG 66 HA 0.01 0.14 0.60 -0.75 4.34 4.33 1u1sB1 ARG 66 HB2 -0.00 0.01 0.07 -0.04 1.90 1.93 1u1sB1 ARG 66 HB3 -0.00 -0.01 -0.14 -0.04 1.80 1.61 1u1sB1 ARG 66 HG2 -0.02 -0.08 -0.01 -0.04 1.67 1.51 1u1sB1 ARG 66 HG3 -0.02 0.16 -0.28 -0.04 1.67 1.48 1u1sB1 ARG 66 HD2 -0.01 -0.00 -0.03 -0.04 3.22 3.13 1u1sB1 ARG 66 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.11 1u1sB1 PRO 67 HA 0.03 0.02 0.43 -0.51 4.44 4.41 1u1sB1 PRO 67 HB2 0.02 0.05 -0.05 -0.04 2.28 2.25 1u1sB1 PRO 67 HB3 0.03 0.01 0.09 -0.04 2.02 2.11 1u1sB1 PRO 67 HG2 0.00 0.02 0.03 -0.04 2.03 2.04 1u1sB1 PRO 67 HG3 0.01 0.02 0.04 -0.04 2.03 2.07 1u1sB1 PRO 67 HD2 0.00 0.09 0.19 -0.04 3.68 3.93 1u1sB1 PRO 67 HD3 0.01 0.14 0.11 -0.04 3.65 3.87 1u1sB1 VAL 68 H 0.03 0.09 0.17 -0.55 8.24 7.98 1u1sB1 VAL 68 HA -0.07 0.20 0.77 -0.75 4.13 4.27 1u1sB1 VAL 68 HB -0.12 -0.06 0.08 -0.04 2.12 1.97 1u1sB1 VAL 68 HG13 -0.22 -0.00 -0.22 -0.04 0.97 0.49 1u1sB1 VAL 68 HG23 -0.45 0.02 -0.02 -0.04 0.95 0.47 1u1sB1 ARG 69 H -0.04 0.26 0.12 -0.55 8.46 8.25 1u1sB1 ARG 69 HA 0.01 0.12 0.89 -0.75 4.34 4.61 1u1sB1 ARG 69 HB2 -0.00 0.04 -0.02 -0.04 1.90 1.88 1u1sB1 ARG 69 HB3 -0.01 0.04 0.13 -0.04 1.80 1.92 1u1sB1 ARG 69 HG2 0.00 -0.01 -0.20 -0.04 1.67 1.41 1u1sB1 ARG 69 HG3 0.01 -0.05 0.01 -0.04 1.67 1.59 1u1sB1 ARG 69 HD2 0.00 0.02 -0.03 -0.04 3.22 3.18 1u1sB1 ARG 69 HD3 0.00 0.01 -0.03 -0.04 3.22 3.16 1u1sB1 LEU 70 H 0.03 0.16 0.00 -0.55 8.37 8.01 1u1sB1 LEU 70 HA 0.01 0.24 0.52 -0.75 4.35 4.36 1u1sB1 LEU 70 HB2 0.04 0.00 0.06 -0.04 1.64 1.70 1u1sB1 LEU 70 HB3 0.04 0.03 0.03 -0.04 1.64 1.70 1u1sB1 LEU 70 HG 0.09 0.01 -0.18 -0.04 1.64 1.52 1u1sB1 LEU 70 HD13 0.11 0.00 -0.02 -0.04 0.93 0.99 1u1sB1 LEU 70 HD23 0.07 0.00 -0.26 -0.04 0.89 0.66