============================================================================= 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 18 1.000 21.736 -9.930 -9.520 -99.200 -91.000 PHE 26 1.000 11.777 -2.085 -4.449 -99.200 -91.000 TYR 31 0.840 7.026 0.594 -4.319 -99.200 -91.000 TRP 38 1.040 23.892 -7.732 4.868 -99.200 -91.000 TRP6 38 1.020 24.962 -8.804 3.059 -99.200 -91.000 HIS 56 0.900 12.834 15.861 -10.418 -99.200 -91.000 HIS 57 0.900 17.069 11.875 -14.509 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gjhA6 GLU 2 H 0.01 0.14 0.07 -0.55 8.60 8.27 2gjhA6 GLU 2 HA 0.06 -0.02 0.13 -0.75 4.29 3.71 2gjhA6 GLU 2 HB2 -0.01 0.00 0.12 -0.04 2.09 2.16 2gjhA6 GLU 2 HB3 -0.00 -0.02 0.06 -0.04 1.99 1.98 2gjhA6 GLU 2 HG2 -0.02 -0.03 -0.04 -0.04 2.34 2.20 2gjhA6 GLU 2 HG3 -0.06 -0.16 0.09 -0.04 2.34 2.16 2gjhA6 ARG 3 H 0.04 0.14 0.13 -0.55 8.46 8.22 2gjhA6 ARG 3 HA 0.07 0.19 0.89 -0.75 4.34 4.74 2gjhA6 ARG 3 HB2 0.01 -0.04 0.08 -0.04 1.90 1.91 2gjhA6 ARG 3 HB3 0.02 -0.03 0.05 -0.04 1.80 1.80 2gjhA6 ARG 3 HG2 0.00 0.16 0.07 -0.04 1.67 1.86 2gjhA6 ARG 3 HG3 -0.00 -0.03 -0.03 -0.04 1.67 1.56 2gjhA6 ARG 3 HD2 0.01 -0.03 -0.38 -0.04 3.22 2.77 2gjhA6 ARG 3 HD3 -0.02 0.02 -0.16 -0.04 3.22 3.02 2gjhA6 VAL 4 H 0.06 0.70 0.36 -0.55 8.24 8.82 2gjhA6 VAL 4 HA 0.07 0.12 0.94 -0.75 4.13 4.49 2gjhA6 VAL 4 HB 0.07 0.02 0.08 -0.04 2.12 2.25 2gjhA6 VAL 4 HG13 0.20 -0.02 -0.17 -0.04 0.97 0.95 2gjhA6 VAL 4 HG23 0.15 0.00 -0.30 -0.04 0.95 0.76 2gjhA6 ARG 5 H 0.03 0.22 0.15 -0.55 8.46 8.31 2gjhA6 ARG 5 HA -0.03 0.39 1.14 -0.75 4.34 5.08 2gjhA6 ARG 5 HB2 -0.02 -0.01 -0.09 -0.04 1.90 1.74 2gjhA6 ARG 5 HB3 -0.00 -0.04 0.08 -0.04 1.80 1.79 2gjhA6 ARG 5 HG2 -0.02 0.01 -0.27 -0.04 1.67 1.35 2gjhA6 ARG 5 HG3 -0.03 0.02 -0.13 -0.04 1.67 1.49 2gjhA6 ARG 5 HD2 -0.01 -0.02 -0.08 -0.04 3.22 3.07 2gjhA6 ARG 5 HD3 -0.01 -0.04 -0.17 -0.04 3.22 2.96 2gjhA6 ILE 6 H 0.02 0.59 0.29 -0.55 8.25 8.60 2gjhA6 ILE 6 HA 0.00 0.18 1.00 -0.75 4.18 4.60 2gjhA6 ILE 6 HB 0.08 -0.06 0.06 -0.04 1.89 1.93 2gjhA6 ILE 6 HG12 0.05 0.09 -0.20 -0.04 1.49 1.39 2gjhA6 ILE 6 HG13 0.24 -0.03 -0.34 -0.04 1.21 1.04 2gjhA6 ILE 6 HG23 -0.03 -0.00 -0.07 -0.04 0.93 0.78 2gjhA6 ILE 6 HD13 -0.04 0.00 -0.09 -0.04 0.88 0.71 2gjhA6 SER 7 H -0.03 0.22 0.17 -0.55 8.46 8.27 2gjhA6 SER 7 HA -0.06 0.32 1.19 -0.75 4.49 5.18 2gjhA6 SER 7 HB2 -0.03 -0.01 -0.09 -0.04 3.95 3.77 2gjhA6 SER 7 HB3 -0.04 0.07 -0.08 -0.04 3.93 3.84 2gjhA6 ILE 8 H -0.09 0.72 0.30 -0.55 8.25 8.63 2gjhA6 ILE 8 HA -0.11 0.17 0.93 -0.75 4.18 4.42 2gjhA6 ILE 8 HB -0.08 -0.06 0.12 -0.04 1.89 1.82 2gjhA6 ILE 8 HG12 -0.20 0.05 -0.13 -0.04 1.49 1.17 2gjhA6 ILE 8 HG13 -0.09 -0.01 -0.32 -0.04 1.21 0.74 2gjhA6 ILE 8 HG23 -0.19 -0.04 -0.11 -0.04 0.93 0.55 2gjhA6 ILE 8 HD13 -0.02 -0.01 -0.10 -0.04 0.88 0.71 2gjhA6 THR 9 H -0.08 0.19 0.07 -0.55 8.28 7.92 2gjhA6 THR 9 HA 0.00 0.24 0.87 -0.75 4.39 4.75 2gjhA6 THR 9 HB -0.02 -0.03 0.24 -0.04 4.32 4.47 2gjhA6 THR 9 HG23 0.01 0.03 -0.01 -0.04 1.22 1.21 2gjhA6 ALA 10 H 0.03 0.26 -0.07 -0.55 8.40 8.07 2gjhA6 ALA 10 HA 0.05 0.16 0.83 -0.75 4.34 4.63 2gjhA6 ALA 10 HB3 0.11 0.00 -0.02 -0.04 1.41 1.46 2gjhA6 ARG 11 H 0.07 0.10 0.19 -0.55 8.46 8.26 2gjhA6 ARG 11 HA 0.06 0.21 0.56 -0.75 4.34 4.41 2gjhA6 ARG 11 HB2 0.04 0.04 0.06 -0.04 1.90 2.00 2gjhA6 ARG 11 HB3 0.04 0.07 0.12 -0.04 1.80 1.98 2gjhA6 ARG 11 HG2 0.06 -0.07 0.20 -0.04 1.67 1.81 2gjhA6 ARG 11 HG3 0.05 -0.03 0.02 -0.04 1.67 1.67 2gjhA6 ARG 11 HD2 0.03 0.06 0.05 -0.04 3.22 3.32 2gjhA6 ARG 11 HD3 0.04 -0.00 0.05 -0.04 3.22 3.26 2gjhA6 THR 12 H 0.08 0.01 0.08 -0.55 8.28 7.90 2gjhA6 THR 12 HA 0.07 0.31 0.96 -0.75 4.39 4.98 2gjhA6 THR 12 HB 0.04 0.16 0.04 -0.04 4.32 4.53 2gjhA6 THR 12 HG23 0.05 -0.05 0.09 -0.04 1.22 1.27 2gjhA6 LYS 13 H 0.10 0.29 0.15 -0.55 8.42 8.40 2gjhA6 LYS 13 HA 0.28 0.10 0.36 -0.75 4.32 4.30 2gjhA6 LYS 13 HB2 0.27 0.04 0.05 -0.04 1.87 2.19 2gjhA6 LYS 13 HB3 0.20 0.09 0.10 -0.04 1.79 2.14 2gjhA6 LYS 13 HG2 0.07 -0.13 0.14 -0.04 1.46 1.50 2gjhA6 LYS 13 HG3 0.09 0.04 -0.11 -0.04 1.46 1.44 2gjhA6 LYS 13 HD2 0.04 0.04 -0.00 -0.04 1.69 1.72 2gjhA6 LYS 13 HD3 0.00 0.03 0.04 -0.04 1.68 1.71 2gjhA6 LYS 13 HE2 0.02 -0.05 0.03 -0.04 2.99 2.96 2gjhA6 LYS 13 HE3 0.00 0.05 0.01 -0.04 2.99 3.01 2gjhA6 LYS 14 H 0.08 0.06 -0.35 -0.55 8.42 7.66 2gjhA6 LYS 14 HA 0.05 0.13 0.37 -0.75 4.32 4.12 2gjhA6 LYS 14 HB2 0.04 -0.05 0.07 -0.04 1.87 1.89 2gjhA6 LYS 14 HB3 0.02 0.07 -0.08 -0.04 1.79 1.75 2gjhA6 LYS 14 HG2 0.01 0.06 -0.00 -0.04 1.46 1.49 2gjhA6 LYS 14 HG3 0.02 0.03 0.04 -0.04 1.46 1.51 2gjhA6 LYS 14 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 2gjhA6 LYS 14 HD3 0.02 0.07 0.00 -0.04 1.68 1.72 2gjhA6 LYS 14 HE2 0.04 -0.00 -0.08 -0.04 2.99 2.91 2gjhA6 LYS 14 HE3 0.04 -0.10 -0.02 -0.04 2.99 2.88 2gjhA6 GLU 15 H 0.07 0.16 -0.23 -0.55 8.60 8.06 2gjhA6 GLU 15 HA -0.02 0.13 0.45 -0.75 4.29 4.09 2gjhA6 GLU 15 HB2 0.11 0.02 0.20 -0.04 2.09 2.38 2gjhA6 GLU 15 HB3 0.25 0.04 -0.02 -0.04 1.99 2.21 2gjhA6 GLU 15 HG2 0.09 0.07 0.05 -0.04 2.34 2.50 2gjhA6 GLU 15 HG3 0.05 -0.02 0.04 -0.04 2.34 2.37 2gjhA6 ALA 16 H 0.13 0.33 -0.08 -0.55 8.40 8.25 2gjhA6 ALA 16 HA 0.19 0.05 0.38 -0.75 4.34 4.21 2gjhA6 ALA 16 HB3 0.01 0.03 0.04 -0.04 1.41 1.45 2gjhA6 GLU 17 H 0.08 0.61 -0.24 -0.55 8.60 8.51 2gjhA6 GLU 17 HA 0.03 0.01 0.40 -0.75 4.29 3.98 2gjhA6 GLU 17 HB2 0.06 0.11 0.18 -0.04 2.09 2.40 2gjhA6 GLU 17 HB3 0.04 -0.01 -0.03 -0.04 1.99 1.95 2gjhA6 GLU 17 HG2 0.11 -0.06 0.02 -0.04 2.34 2.37 2gjhA6 GLU 17 HG3 0.16 0.05 0.01 -0.04 2.34 2.52 2gjhA6 LYS 18 H -0.02 0.42 -0.26 -0.55 8.42 8.01 2gjhA6 LYS 18 HA -0.07 0.04 0.45 -0.75 4.32 3.99 2gjhA6 LYS 18 HB2 -0.27 0.10 0.20 -0.04 1.87 1.86 2gjhA6 LYS 18 HB3 -0.24 -0.04 0.04 -0.04 1.79 1.51 2gjhA6 LYS 18 HG2 -0.05 -0.01 0.10 -0.04 1.46 1.45 2gjhA6 LYS 18 HG3 -0.10 -0.05 0.03 -0.04 1.46 1.30 2gjhA6 LYS 18 HD2 -0.10 -0.01 0.01 -0.04 1.69 1.55 2gjhA6 LYS 18 HD3 -0.08 -0.01 0.05 -0.04 1.68 1.59 2gjhA6 LYS 18 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 2gjhA6 LYS 18 HE3 -0.03 -0.02 0.00 -0.04 2.99 2.89 2gjhA6 PHE 19 H 0.02 0.45 -0.20 -0.55 8.34 8.05 2gjhA6 PHE 19 HA -0.02 0.06 0.50 -0.75 4.62 4.41 2gjhA6 PHE 19 HB2 -0.03 0.05 0.15 -0.04 3.15 3.29 2gjhA6 PHE 19 HB3 -0.03 -0.03 -0.04 -0.04 3.06 2.92 2gjhA6 PHE 19 HD2 -0.02 -0.01 -0.11 -0.04 7.28 7.10 2gjhA6 PHE 19 HE2 -0.01 -0.03 -0.04 -0.04 7.38 7.26 2gjhA6 PHE 19 HZ -0.01 0.01 -0.02 -0.04 7.32 7.25 2gjhA6 ALA 20 H 0.10 0.69 -0.07 -0.55 8.40 8.57 2gjhA6 ALA 20 HA 0.05 -0.01 0.34 -0.75 4.34 3.96 2gjhA6 ALA 20 HB3 -0.01 0.06 0.05 -0.04 1.41 1.47 2gjhA6 ALA 21 H 0.02 0.47 -0.28 -0.55 8.40 8.06 2gjhA6 ALA 21 HA 0.02 0.01 0.34 -0.75 4.34 3.96 2gjhA6 ALA 21 HB3 -0.00 0.05 0.07 -0.04 1.41 1.48 2gjhA6 ILE 22 H 0.02 0.33 -0.31 -0.55 8.25 7.74 2gjhA6 ILE 22 HA 0.00 0.03 0.45 -0.75 4.18 3.91 2gjhA6 ILE 22 HB 0.06 0.12 0.17 -0.04 1.89 2.20 2gjhA6 ILE 22 HG12 -0.02 -0.04 0.04 -0.04 1.49 1.44 2gjhA6 ILE 22 HG13 -0.02 -0.01 0.09 -0.04 1.21 1.23 2gjhA6 ILE 22 HG23 0.00 -0.02 -0.04 -0.04 0.93 0.82 2gjhA6 ILE 22 HD13 -0.04 0.03 0.03 -0.04 0.88 0.86 2gjhA6 LEU 23 H 0.05 0.61 -0.04 -0.55 8.37 8.45 2gjhA6 LEU 23 HA -0.07 -0.00 0.34 -0.75 4.35 3.86 2gjhA6 LEU 23 HB2 0.07 0.11 0.13 -0.04 1.64 1.91 2gjhA6 LEU 23 HB3 0.17 -0.00 -0.10 -0.04 1.64 1.67 2gjhA6 LEU 23 HG 0.04 -0.03 -0.07 -0.04 1.64 1.55 2gjhA6 LEU 23 HD13 -0.18 -0.01 -0.02 -0.04 0.93 0.68 2gjhA6 LEU 23 HD23 -0.02 0.00 -0.05 -0.04 0.89 0.79 2gjhA6 ILE 24 H 0.07 0.60 -0.36 -0.55 8.25 8.01 2gjhA6 ILE 24 HA 0.19 0.01 0.36 -0.75 4.18 3.98 2gjhA6 ILE 24 HB 0.05 0.21 0.13 -0.04 1.89 2.24 2gjhA6 ILE 24 HG12 0.05 -0.06 -0.05 -0.04 1.49 1.39 2gjhA6 ILE 24 HG13 0.07 0.08 0.00 -0.04 1.21 1.32 2gjhA6 ILE 24 HG23 0.06 -0.03 -0.03 -0.04 0.93 0.89 2gjhA6 ILE 24 HD13 0.03 -0.05 -0.24 -0.04 0.88 0.58 2gjhA6 LYS 25 H 0.04 0.43 -0.15 -0.55 8.42 8.18 2gjhA6 LYS 25 HA 0.04 0.02 0.46 -0.75 4.32 4.09 2gjhA6 LYS 25 HB2 -0.00 0.12 0.18 -0.04 1.87 2.12 2gjhA6 LYS 25 HB3 -0.00 -0.05 0.06 -0.04 1.79 1.75 2gjhA6 LYS 25 HG2 0.02 0.08 0.13 -0.04 1.46 1.65 2gjhA6 LYS 25 HG3 0.00 -0.03 0.05 -0.04 1.46 1.44 2gjhA6 LYS 25 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 2gjhA6 LYS 25 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 2gjhA6 LYS 25 HE2 0.02 -0.01 0.07 -0.04 2.99 3.03 2gjhA6 LYS 25 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.94 2gjhA6 VAL 26 H -0.02 0.56 -0.12 -0.55 8.24 8.11 2gjhA6 VAL 26 HA -0.05 0.03 0.39 -0.75 4.13 3.74 2gjhA6 VAL 26 HB -0.29 0.09 0.05 -0.04 2.12 1.93 2gjhA6 VAL 26 HG13 -0.20 -0.01 -0.05 -0.04 0.97 0.67 2gjhA6 VAL 26 HG23 -0.08 -0.02 -0.06 -0.04 0.95 0.74 2gjhA6 PHE 27 H 0.03 0.57 -0.21 -0.55 8.34 8.18 2gjhA6 PHE 27 HA -0.07 0.05 0.37 -0.75 4.62 4.22 2gjhA6 PHE 27 HB2 -0.00 0.11 0.11 -0.04 3.15 3.32 2gjhA6 PHE 27 HB3 0.07 0.10 -0.16 -0.04 3.06 3.03 2gjhA6 PHE 27 HD2 -0.28 0.00 -0.13 -0.04 7.28 6.82 2gjhA6 PHE 27 HE2 -0.30 -0.04 -0.12 -0.04 7.38 6.88 2gjhA6 PHE 27 HZ -0.13 -0.05 -0.20 -0.04 7.32 6.90 2gjhA6 ALA 28 H 0.17 0.54 -0.23 -0.55 8.40 8.33 2gjhA6 ALA 28 HA 0.14 -0.03 0.28 -0.75 4.34 3.98 2gjhA6 ALA 28 HB3 0.09 0.04 0.12 -0.04 1.41 1.61 2gjhA6 GLU 29 H 0.08 0.52 -0.19 -0.55 8.60 8.46 2gjhA6 GLU 29 HA 0.08 0.03 0.43 -0.75 4.29 4.07 2gjhA6 GLU 29 HB2 0.03 -0.09 0.09 -0.04 2.09 2.09 2gjhA6 GLU 29 HB3 0.03 0.01 0.12 -0.04 1.99 2.11 2gjhA6 GLU 29 HG2 0.01 0.09 0.22 -0.04 2.34 2.61 2gjhA6 GLU 29 HG3 0.02 0.10 -0.19 -0.04 2.34 2.22 2gjhA6 LEU 30 H 0.15 0.19 -0.72 -0.55 8.37 7.45 2gjhA6 LEU 30 HA 0.13 0.06 0.68 -0.75 4.35 4.47 2gjhA6 LEU 30 HB2 0.23 0.05 0.14 -0.04 1.64 2.02 2gjhA6 LEU 30 HB3 0.33 -0.04 0.13 -0.04 1.64 2.03 2gjhA6 LEU 30 HG -0.01 0.07 -0.02 -0.04 1.64 1.64 2gjhA6 LEU 30 HD13 -0.27 -0.05 -0.16 -0.04 0.93 0.40 2gjhA6 LEU 30 HD23 0.02 -0.03 -0.01 -0.04 0.89 0.84 2gjhA6 GLY 31 H 0.17 0.32 -0.44 -0.55 8.43 7.93 2gjhA6 GLY 31 HA2 0.06 0.13 0.33 -0.51 4.01 4.02 2gjhA6 GLY 31 HA3 0.02 0.20 0.63 -0.51 4.01 4.36 2gjhA6 TYR 32 H 0.42 0.58 -0.11 -0.55 8.29 8.63 2gjhA6 TYR 32 HA 0.02 0.38 0.62 -0.75 4.56 4.83 2gjhA6 TYR 32 HB2 0.34 -0.04 0.00 -0.04 3.06 3.32 2gjhA6 TYR 32 HB3 -0.08 -0.13 -0.03 -0.04 2.98 2.70 2gjhA6 TYR 32 HD2 0.06 -0.04 -0.44 -0.04 7.15 6.68 2gjhA6 TYR 32 HE2 0.08 0.07 -0.07 -0.04 6.85 6.88 2gjhA6 ASN 33 H 0.08 0.11 -0.69 -0.55 8.53 7.49 2gjhA6 ASN 33 HA 0.08 -0.07 0.26 -0.75 4.76 4.28 2gjhA6 ASN 33 HB2 0.03 -0.06 0.03 -0.04 2.88 2.84 2gjhA6 ASN 33 HB3 0.05 0.03 0.10 -0.04 2.79 2.94 2gjhA6 ASN 33 HD21 -0.01 -0.01 -0.06 -0.04 7.03 6.91 2gjhA6 ASN 33 HD22 0.00 -0.03 -0.19 -0.04 7.74 7.48 2gjhA6 ASP 34 H 0.03 0.02 0.16 -0.55 8.40 8.06 2gjhA6 ASP 34 HA 0.00 -0.03 0.38 -0.75 4.63 4.23 2gjhA6 ASP 34 HB2 -0.00 -0.08 -0.32 -0.04 2.71 2.26 2gjhA6 ASP 34 HB3 -0.02 0.16 0.38 -0.04 2.70 3.19 2gjhA6 ILE 35 H -0.00 -0.04 0.12 -0.55 8.25 7.78 2gjhA6 ILE 35 HA -0.10 0.38 0.87 -0.75 4.18 4.58 2gjhA6 ILE 35 HB -0.01 -0.06 0.06 -0.04 1.89 1.84 2gjhA6 ILE 35 HG12 -0.24 -0.11 -0.19 -0.04 1.49 0.91 2gjhA6 ILE 35 HG13 -0.30 0.22 -0.28 -0.04 1.21 0.81 2gjhA6 ILE 35 HG23 -0.02 -0.05 -0.27 -0.04 0.93 0.55 2gjhA6 ILE 35 HD13 -0.47 0.01 -0.09 -0.04 0.88 0.30 2gjhA6 ASN 36 H -0.09 0.60 0.34 -0.55 8.53 8.83 2gjhA6 ASN 36 HA -0.02 0.10 0.90 -0.75 4.76 4.98 2gjhA6 ASN 36 HB2 -0.04 0.07 0.08 -0.04 2.88 2.95 2gjhA6 ASN 36 HB3 -0.02 0.00 -0.05 -0.04 2.79 2.68 2gjhA6 ASN 36 HD21 0.00 -0.01 -0.01 -0.04 7.03 6.98 2gjhA6 ASN 36 HD22 0.00 -0.02 -0.01 -0.04 7.74 7.67 2gjhA6 VAL 37 H -0.03 0.17 0.16 -0.55 8.24 7.98 2gjhA6 VAL 37 HA -0.11 0.30 0.96 -0.75 4.13 4.53 2gjhA6 VAL 37 HB -0.11 -0.01 -0.06 -0.04 2.12 1.90 2gjhA6 VAL 37 HG13 -0.08 -0.00 0.04 -0.04 0.97 0.89 2gjhA6 VAL 37 HG23 -0.39 -0.01 -0.24 -0.04 0.95 0.27 2gjhA6 THR 38 H -0.13 0.72 0.28 -0.55 8.28 8.60 2gjhA6 THR 38 HA 0.05 0.09 0.91 -0.75 4.39 4.69 2gjhA6 THR 38 HB 0.04 0.05 -0.02 -0.04 4.32 4.35 2gjhA6 THR 38 HG23 0.02 -0.00 -0.19 -0.04 1.22 1.00 2gjhA6 TRP 39 H 0.31 0.14 0.09 -0.55 7.97 7.96 2gjhA6 TRP 39 HA 0.01 0.03 0.35 -0.75 4.62 4.26 2gjhA6 TRP 39 HB2 0.01 0.03 0.08 -0.04 3.23 3.31 2gjhA6 TRP 39 HB3 0.01 -0.07 -0.07 -0.04 3.23 3.05 2gjhA6 TRP 39 HD1 0.01 0.05 0.06 -0.04 7.22 7.29 2gjhA6 TRP 39 HE1 0.01 0.05 -0.03 -0.04 10.20 10.19 2gjhA6 TRP 39 HE3 0.01 -0.04 -0.26 -0.04 7.59 7.26 2gjhA6 TRP 39 HZ2 0.02 0.02 -0.04 -0.04 7.44 7.40 2gjhA6 TRP 39 HZ3 0.02 0.06 -0.13 -0.04 7.13 7.04 2gjhA6 TRP 39 HH2 0.02 -0.07 -0.02 -0.04 7.19 7.08 2gjhA6 ASP 40 H 0.15 0.62 0.17 -0.55 8.40 8.79 2gjhA6 ASP 40 HA 0.10 0.09 0.81 -0.75 4.63 4.87 2gjhA6 ASP 40 HB2 0.04 0.12 -0.14 -0.04 2.71 2.69 2gjhA6 ASP 40 HB3 0.03 0.02 0.17 -0.04 2.70 2.88 2gjhA6 GLY 41 H 0.09 0.18 0.06 -0.55 8.43 8.21 2gjhA6 GLY 41 HA2 0.06 0.04 0.33 -0.51 4.01 3.93 2gjhA6 GLY 41 HA3 0.05 0.15 0.47 -0.51 4.01 4.17 2gjhA6 ASP 42 H 0.14 0.05 -0.07 -0.55 8.40 7.97 2gjhA6 ASP 42 HA 0.20 -0.03 0.24 -0.75 4.63 4.28 2gjhA6 ASP 42 HB2 0.06 -0.03 -0.46 -0.04 2.71 2.24 2gjhA6 ASP 42 HB3 0.09 0.10 0.18 -0.04 2.70 3.03 2gjhA6 THR 43 H 0.16 -0.01 -0.95 -0.55 8.28 6.94 2gjhA6 THR 43 HA 0.07 0.18 0.99 -0.75 4.39 4.87 2gjhA6 THR 43 HB 0.01 -0.05 -0.08 -0.04 4.32 4.16 2gjhA6 THR 43 HG23 0.01 -0.02 -0.10 -0.04 1.22 1.06 2gjhA6 VAL 44 H -0.11 0.23 0.17 -0.55 8.24 7.98 2gjhA6 VAL 44 HA -0.52 -0.00 0.43 -0.75 4.13 3.28 2gjhA6 VAL 44 HB -0.56 0.03 -0.08 -0.04 2.12 1.47 2gjhA6 VAL 44 HG13 -1.36 0.00 -0.06 -0.04 0.97 -0.49 2gjhA6 VAL 44 HG23 -0.18 0.03 0.11 -0.04 0.95 0.87 2gjhA6 THR 45 H -0.24 0.21 0.06 -0.55 8.28 7.77 2gjhA6 THR 45 HA -0.09 0.27 1.13 -0.75 4.39 4.95 2gjhA6 THR 45 HB -0.06 0.05 0.17 -0.04 4.32 4.44 2gjhA6 THR 45 HG23 -0.03 -0.00 -0.24 -0.04 1.22 0.90 2gjhA6 VAL 46 H -0.06 0.76 0.34 -0.55 8.24 8.73 2gjhA6 VAL 46 HA -0.09 0.11 0.77 -0.75 4.13 4.17 2gjhA6 VAL 46 HB -0.02 -0.07 0.01 -0.04 2.12 2.00 2gjhA6 VAL 46 HG13 0.11 0.06 0.04 -0.04 0.97 1.14 2gjhA6 VAL 46 HG23 -0.05 0.01 -0.21 -0.04 0.95 0.66 2gjhA6 GLU 47 H -0.10 0.64 0.36 -0.55 8.60 8.95 2gjhA6 GLU 47 HA -0.12 0.21 1.14 -0.75 4.29 4.76 2gjhA6 GLU 47 HB2 -0.07 0.08 0.24 -0.04 2.09 2.30 2gjhA6 GLU 47 HB3 -0.07 0.01 0.02 -0.04 1.99 1.90 2gjhA6 GLU 47 HG2 -0.04 -0.00 -0.04 -0.04 2.34 2.21 2gjhA6 GLU 47 HG3 -0.05 -0.02 -0.30 -0.04 2.34 1.93 2gjhA6 GLY 48 H -0.26 0.74 0.38 -0.55 8.43 8.75 2gjhA6 GLY 48 HA2 -0.21 0.24 1.00 -0.51 4.01 4.54 2gjhA6 GLY 48 HA3 -0.63 0.00 0.29 -0.51 4.01 3.17 2gjhA6 GLN 49 H -0.04 0.40 0.16 -0.55 8.47 8.44 2gjhA6 GLN 49 HA 0.03 0.12 1.05 -0.75 4.36 4.80 2gjhA6 GLN 49 HB2 -0.04 0.03 0.03 -0.04 2.15 2.12 2gjhA6 GLN 49 HB3 -0.03 -0.07 -0.08 -0.04 2.02 1.80 2gjhA6 GLN 49 HG2 -0.05 0.06 -0.14 -0.04 2.40 2.23 2gjhA6 GLN 49 HG3 -0.04 -0.06 -0.05 -0.04 2.39 2.20 2gjhA6 GLN 49 HE21 -0.04 0.13 0.08 -0.04 6.97 7.10 2gjhA6 GLN 49 HE22 -0.03 -0.10 -0.02 -0.04 7.69 7.49 2gjhA6 LEU 50 H -0.16 0.26 0.19 -0.55 8.37 8.11 2gjhA6 LEU 50 HA -0.53 0.27 0.72 -0.75 4.35 4.06 2gjhA6 LEU 50 HB2 -1.20 0.01 0.04 -0.04 1.64 0.45 2gjhA6 LEU 50 HB3 -0.28 -0.05 0.09 -0.04 1.64 1.36 2gjhA6 LEU 50 HG -0.23 -0.13 -0.03 -0.04 1.64 1.21 2gjhA6 LEU 50 HD13 -0.52 0.00 0.00 -0.04 0.93 0.37 2gjhA6 LEU 50 HD23 -0.11 -0.01 0.06 -0.04 0.89 0.78 2gjhA6 GLU 51 H -0.19 0.24 0.23 -0.55 8.60 8.34 2gjhA6 GLU 51 HA -0.08 0.18 0.93 -0.75 4.29 4.57 2gjhA6 GLU 51 HB2 -0.05 -0.07 0.02 -0.04 2.09 1.96 2gjhA6 GLU 51 HB3 -0.06 0.04 -0.02 -0.04 1.99 1.91 2gjhA6 GLU 51 HG2 -0.06 0.21 0.10 -0.04 2.34 2.54 2gjhA6 GLU 51 HG3 -0.07 -0.11 0.08 -0.04 2.34 2.21 2gjhA6 GLY 52 H -0.11 0.13 0.07 -0.55 8.43 7.98 2gjhA6 GLY 52 HA2 -0.04 0.09 0.41 -0.51 4.01 3.96 2gjhA6 GLY 52 HA3 -0.04 -0.07 0.40 -0.51 4.01 3.79 2gjhA6 GLY 53 H -0.02 0.06 0.06 -0.55 8.43 7.99 2gjhA6 GLY 53 HA2 0.00 0.16 0.51 -0.51 4.01 4.17 2gjhA6 GLY 53 HA3 0.00 -0.12 0.44 -0.51 4.01 3.82 2gjhA6 SER 54 H 0.02 -0.08 0.15 -0.55 8.46 8.00 2gjhA6 SER 54 HA 0.06 0.36 0.60 -0.75 4.49 4.74 2gjhA6 SER 54 HB2 0.04 -0.18 0.13 -0.04 3.95 3.90 2gjhA6 SER 54 HB3 0.06 0.22 0.02 -0.04 3.93 4.18 2gjhA6 LEU 55 H 0.03 -0.07 0.16 -0.55 8.37 7.95 2gjhA6 LEU 55 HA 0.04 -0.00 0.37 -0.75 4.35 4.00 2gjhA6 LEU 55 HB2 0.02 0.15 -0.32 -0.04 1.64 1.44 2gjhA6 LEU 55 HB3 0.01 0.04 0.19 -0.04 1.64 1.83 2gjhA6 LEU 55 HG -0.01 0.03 -0.04 -0.04 1.64 1.59 2gjhA6 LEU 55 HD13 -0.01 0.01 0.04 -0.04 0.93 0.93 2gjhA6 LEU 55 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.76 2gjhA6 GLU 56 H 0.07 -0.06 -0.05 -0.55 8.60 8.02 2gjhA6 GLU 56 HA 0.11 0.17 0.42 -0.75 4.29 4.23 2gjhA6 GLU 56 HB2 0.07 0.09 0.08 -0.04 2.09 2.29 2gjhA6 GLU 56 HB3 0.08 -0.07 0.08 -0.04 1.99 2.04 2gjhA6 GLU 56 HG2 0.12 -0.03 -0.27 -0.04 2.34 2.12 2gjhA6 GLU 56 HG3 0.11 -0.01 0.03 -0.04 2.34 2.43 2gjhA6 HIS 57 H 0.17 0.23 0.17 -0.55 8.41 8.44 2gjhA6 HIS 57 HA 0.02 -0.01 0.38 -0.75 4.63 4.27 2gjhA6 HIS 57 HB2 0.02 0.15 -0.53 -0.04 3.26 2.86 2gjhA6 HIS 57 HB3 0.02 -0.02 -0.11 -0.04 3.20 3.04 2gjhA6 HIS 57 HD2 -0.01 0.15 0.13 -0.04 6.97 7.19 2gjhA6 HIS 57 HE1 -0.04 -0.02 0.01 -0.04 7.75 7.65 2gjhA6 HIS 58 H -0.44 0.24 0.05 -0.55 8.41 7.71 2gjhA6 HIS 58 HA 0.03 0.17 0.37 -0.75 4.63 4.45 2gjhA6 HIS 58 HB2 -0.00 0.01 0.07 -0.04 3.26 3.30 2gjhA6 HIS 58 HB3 0.00 0.15 -0.13 -0.04 3.20 3.18 2gjhA6 HIS 58 HD2 -0.05 -0.04 -0.23 -0.04 6.97 6.61 2gjhA6 HIS 58 HE1 -0.04 0.01 -0.01 -0.04 7.75 7.66