============================================================================= 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 21.771 -10.284 -8.927 -99.200 -91.000 PHE 26 1.000 12.064 -1.848 -4.402 -99.200 -91.000 TYR 31 0.840 7.271 1.036 -4.780 -99.200 -91.000 TRP 38 1.040 23.999 -6.854 6.996 -99.200 -91.000 TRP6 38 1.020 25.138 -8.075 8.663 -99.200 -91.000 HIS 56 0.900 18.677 12.833 -9.791 -99.200 -91.000 HIS 57 0.900 12.170 18.017 -12.359 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gjhA15 GLU 2 H 0.01 0.02 0.06 -0.55 8.60 8.14 2gjhA15 GLU 2 HA 0.04 -0.07 0.22 -0.75 4.29 3.73 2gjhA15 GLU 2 HB2 0.01 -0.02 0.07 -0.04 2.09 2.11 2gjhA15 GLU 2 HB3 -0.01 0.06 0.17 -0.04 1.99 2.17 2gjhA15 GLU 2 HG2 0.08 -0.06 -0.09 -0.04 2.34 2.23 2gjhA15 GLU 2 HG3 0.09 0.01 -0.08 -0.04 2.34 2.31 2gjhA15 ARG 3 H 0.05 0.10 0.15 -0.55 8.46 8.20 2gjhA15 ARG 3 HA 0.07 0.24 1.08 -0.75 4.34 4.98 2gjhA15 ARG 3 HB2 0.02 -0.01 0.01 -0.04 1.90 1.88 2gjhA15 ARG 3 HB3 0.03 -0.06 0.08 -0.04 1.80 1.81 2gjhA15 ARG 3 HG2 0.02 0.26 0.18 -0.04 1.67 2.08 2gjhA15 ARG 3 HG3 0.00 -0.03 -0.02 -0.04 1.67 1.59 2gjhA15 ARG 3 HD2 0.02 -0.06 -0.45 -0.04 3.22 2.69 2gjhA15 ARG 3 HD3 -0.00 -0.00 -0.17 -0.04 3.22 3.01 2gjhA15 VAL 4 H 0.09 0.65 0.26 -0.55 8.24 8.69 2gjhA15 VAL 4 HA 0.09 0.14 0.94 -0.75 4.13 4.55 2gjhA15 VAL 4 HB 0.23 -0.03 0.01 -0.04 2.12 2.29 2gjhA15 VAL 4 HG13 0.23 -0.00 -0.14 -0.04 0.97 1.02 2gjhA15 VAL 4 HG23 0.22 0.02 -0.29 -0.04 0.95 0.87 2gjhA15 ARG 5 H 0.06 0.23 0.15 -0.55 8.46 8.34 2gjhA15 ARG 5 HA 0.01 0.34 1.15 -0.75 4.34 5.08 2gjhA15 ARG 5 HB2 -0.00 -0.00 -0.05 -0.04 1.90 1.81 2gjhA15 ARG 5 HB3 0.02 -0.04 0.08 -0.04 1.80 1.82 2gjhA15 ARG 5 HG2 0.02 0.09 -0.19 -0.04 1.67 1.55 2gjhA15 ARG 5 HG3 -0.00 -0.01 -0.12 -0.04 1.67 1.49 2gjhA15 ARG 5 HD2 0.01 -0.02 -0.10 -0.04 3.22 3.07 2gjhA15 ARG 5 HD3 0.01 -0.06 -0.23 -0.04 3.22 2.90 2gjhA15 ILE 6 H 0.08 0.60 0.28 -0.55 8.25 8.65 2gjhA15 ILE 6 HA 0.04 0.18 1.00 -0.75 4.18 4.65 2gjhA15 ILE 6 HB 0.16 -0.06 0.09 -0.04 1.89 2.04 2gjhA15 ILE 6 HG12 0.05 0.08 -0.13 -0.04 1.49 1.46 2gjhA15 ILE 6 HG13 0.23 -0.07 -0.42 -0.04 1.21 0.92 2gjhA15 ILE 6 HG23 0.01 -0.00 -0.10 -0.04 0.93 0.80 2gjhA15 ILE 6 HD13 -0.03 0.00 -0.09 -0.04 0.88 0.72 2gjhA15 SER 7 H 0.01 0.23 0.16 -0.55 8.46 8.31 2gjhA15 SER 7 HA 0.02 0.18 1.17 -0.75 4.49 5.11 2gjhA15 SER 7 HB2 -0.00 0.00 -0.01 -0.04 3.95 3.90 2gjhA15 SER 7 HB3 0.01 0.06 -0.05 -0.04 3.93 3.91 2gjhA15 ILE 8 H 0.00 0.59 0.34 -0.55 8.25 8.64 2gjhA15 ILE 8 HA -0.10 0.17 0.95 -0.75 4.18 4.45 2gjhA15 ILE 8 HB -0.26 -0.02 -0.01 -0.04 1.89 1.56 2gjhA15 ILE 8 HG12 0.02 0.20 0.22 -0.04 1.49 1.89 2gjhA15 ILE 8 HG13 0.00 -0.11 -0.02 -0.04 1.21 1.04 2gjhA15 ILE 8 HG23 -0.11 0.02 -0.19 -0.04 0.93 0.61 2gjhA15 ILE 8 HD13 0.10 -0.04 0.04 -0.04 0.88 0.94 2gjhA15 THR 9 H -0.09 0.20 0.10 -0.55 8.28 7.94 2gjhA15 THR 9 HA -0.01 0.20 1.01 -0.75 4.39 4.84 2gjhA15 THR 9 HB -0.03 -0.02 0.20 -0.04 4.32 4.44 2gjhA15 THR 9 HG23 0.00 0.03 -0.00 -0.04 1.22 1.21 2gjhA15 ALA 10 H 0.01 0.20 0.07 -0.55 8.40 8.14 2gjhA15 ALA 10 HA 0.02 0.21 0.85 -0.75 4.34 4.66 2gjhA15 ALA 10 HB3 0.09 -0.00 0.04 -0.04 1.41 1.49 2gjhA15 ARG 11 H 0.04 0.08 0.19 -0.55 8.46 8.22 2gjhA15 ARG 11 HA 0.02 0.21 0.59 -0.75 4.34 4.40 2gjhA15 ARG 11 HB2 0.02 0.05 0.09 -0.04 1.90 2.01 2gjhA15 ARG 11 HB3 0.02 0.05 0.12 -0.04 1.80 1.95 2gjhA15 ARG 11 HG2 0.04 -0.13 0.17 -0.04 1.67 1.71 2gjhA15 ARG 11 HG3 0.02 -0.00 -0.10 -0.04 1.67 1.55 2gjhA15 ARG 11 HD2 0.02 0.05 0.04 -0.04 3.22 3.29 2gjhA15 ARG 11 HD3 0.02 -0.01 0.03 -0.04 3.22 3.23 2gjhA15 THR 12 H 0.04 0.00 0.08 -0.55 8.28 7.85 2gjhA15 THR 12 HA 0.01 0.33 0.92 -0.75 4.39 4.89 2gjhA15 THR 12 HB 0.01 0.18 -0.01 -0.04 4.32 4.46 2gjhA15 THR 12 HG23 0.02 -0.04 0.03 -0.04 1.22 1.19 2gjhA15 LYS 13 H -0.01 0.26 0.15 -0.55 8.42 8.27 2gjhA15 LYS 13 HA 0.00 0.13 0.41 -0.75 4.32 4.11 2gjhA15 LYS 13 HB2 -0.06 0.05 0.02 -0.04 1.87 1.84 2gjhA15 LYS 13 HB3 -0.06 0.09 0.09 -0.04 1.79 1.87 2gjhA15 LYS 13 HG2 -0.03 -0.16 0.16 -0.04 1.46 1.39 2gjhA15 LYS 13 HG3 -0.04 0.05 -0.08 -0.04 1.46 1.35 2gjhA15 LYS 13 HD2 -0.09 0.03 0.03 -0.04 1.69 1.62 2gjhA15 LYS 13 HD3 -0.05 0.03 0.04 -0.04 1.68 1.66 2gjhA15 LYS 13 HE2 -0.08 0.05 0.00 -0.04 2.99 2.92 2gjhA15 LYS 13 HE3 -0.07 -0.01 -0.03 -0.04 2.99 2.85 2gjhA15 LYS 14 H -0.01 0.10 -0.14 -0.55 8.42 7.81 2gjhA15 LYS 14 HA -0.01 0.13 0.36 -0.75 4.32 4.04 2gjhA15 LYS 14 HB2 -0.01 -0.05 0.09 -0.04 1.87 1.86 2gjhA15 LYS 14 HB3 -0.01 0.08 -0.09 -0.04 1.79 1.73 2gjhA15 LYS 14 HG2 -0.02 0.06 0.01 -0.04 1.46 1.47 2gjhA15 LYS 14 HG3 -0.02 0.04 0.04 -0.04 1.46 1.48 2gjhA15 LYS 14 HD2 -0.02 -0.11 0.03 -0.04 1.69 1.55 2gjhA15 LYS 14 HD3 -0.02 0.07 0.01 -0.04 1.68 1.70 2gjhA15 LYS 14 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.89 2gjhA15 LYS 14 HE3 -0.03 -0.03 -0.08 -0.04 2.99 2.81 2gjhA15 GLU 15 H 0.03 0.07 -0.35 -0.55 8.60 7.80 2gjhA15 GLU 15 HA -0.01 0.13 0.43 -0.75 4.29 4.09 2gjhA15 GLU 15 HB2 0.08 -0.03 0.17 -0.04 2.09 2.26 2gjhA15 GLU 15 HB3 0.22 0.05 -0.02 -0.04 1.99 2.19 2gjhA15 GLU 15 HG2 0.02 0.00 0.01 -0.04 2.34 2.33 2gjhA15 GLU 15 HG3 0.07 -0.02 0.06 -0.04 2.34 2.41 2gjhA15 ALA 16 H 0.10 0.36 -0.10 -0.55 8.40 8.22 2gjhA15 ALA 16 HA 0.30 0.04 0.38 -0.75 4.34 4.31 2gjhA15 ALA 16 HB3 0.08 0.04 0.06 -0.04 1.41 1.55 2gjhA15 GLU 17 H 0.05 0.62 -0.22 -0.55 8.60 8.50 2gjhA15 GLU 17 HA 0.05 0.00 0.37 -0.75 4.29 3.96 2gjhA15 GLU 17 HB2 0.00 0.15 0.15 -0.04 2.09 2.35 2gjhA15 GLU 17 HB3 -0.00 0.02 -0.06 -0.04 1.99 1.91 2gjhA15 GLU 17 HG2 0.01 -0.05 0.02 -0.04 2.34 2.28 2gjhA15 GLU 17 HG3 -0.02 -0.02 -0.03 -0.04 2.34 2.23 2gjhA15 LYS 18 H -0.01 0.38 -0.32 -0.55 8.42 7.91 2gjhA15 LYS 18 HA -0.06 0.03 0.42 -0.75 4.32 3.95 2gjhA15 LYS 18 HB2 -0.28 0.15 0.15 -0.04 1.87 1.85 2gjhA15 LYS 18 HB3 -0.22 -0.04 0.06 -0.04 1.79 1.56 2gjhA15 LYS 18 HG2 -0.06 0.10 0.13 -0.04 1.46 1.59 2gjhA15 LYS 18 HG3 -0.10 -0.07 0.05 -0.04 1.46 1.30 2gjhA15 LYS 18 HD2 -0.09 -0.01 0.01 -0.04 1.69 1.56 2gjhA15 LYS 18 HD3 -0.08 -0.02 0.04 -0.04 1.68 1.58 2gjhA15 LYS 18 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.89 2gjhA15 LYS 18 HE3 -0.04 -0.03 -0.01 -0.04 2.99 2.86 2gjhA15 PHE 19 H 0.08 0.35 -0.29 -0.55 8.34 7.93 2gjhA15 PHE 19 HA 0.00 0.06 0.49 -0.75 4.62 4.42 2gjhA15 PHE 19 HB2 0.01 0.12 0.19 -0.04 3.15 3.43 2gjhA15 PHE 19 HB3 0.01 -0.03 -0.02 -0.04 3.06 2.98 2gjhA15 PHE 19 HD2 0.00 0.01 -0.08 -0.04 7.28 7.17 2gjhA15 PHE 19 HE2 -0.00 -0.04 -0.05 -0.04 7.38 7.25 2gjhA15 PHE 19 HZ -0.00 0.00 -0.02 -0.04 7.32 7.26 2gjhA15 ALA 20 H 0.16 0.61 -0.03 -0.55 8.40 8.59 2gjhA15 ALA 20 HA 0.12 -0.00 0.34 -0.75 4.34 4.05 2gjhA15 ALA 20 HB3 0.09 0.04 0.03 -0.04 1.41 1.52 2gjhA15 ALA 21 H 0.05 0.50 -0.27 -0.55 8.40 8.12 2gjhA15 ALA 21 HA 0.04 0.00 0.34 -0.75 4.34 3.96 2gjhA15 ALA 21 HB3 0.00 0.05 0.06 -0.04 1.41 1.48 2gjhA15 ILE 22 H 0.03 0.35 -0.30 -0.55 8.25 7.77 2gjhA15 ILE 22 HA 0.01 0.04 0.47 -0.75 4.18 3.94 2gjhA15 ILE 22 HB 0.05 0.12 0.17 -0.04 1.89 2.19 2gjhA15 ILE 22 HG12 -0.03 -0.03 0.04 -0.04 1.49 1.43 2gjhA15 ILE 22 HG13 -0.03 0.01 0.09 -0.04 1.21 1.24 2gjhA15 ILE 22 HG23 0.00 -0.02 -0.04 -0.04 0.93 0.82 2gjhA15 ILE 22 HD13 -0.08 0.03 0.03 -0.04 0.88 0.81 2gjhA15 LEU 23 H 0.08 0.62 -0.01 -0.55 8.37 8.51 2gjhA15 LEU 23 HA -0.04 0.00 0.35 -0.75 4.35 3.91 2gjhA15 LEU 23 HB2 0.13 0.11 0.14 -0.04 1.64 1.97 2gjhA15 LEU 23 HB3 0.24 -0.02 -0.08 -0.04 1.64 1.74 2gjhA15 LEU 23 HG 0.11 -0.02 -0.06 -0.04 1.64 1.64 2gjhA15 LEU 23 HD13 -0.11 -0.01 -0.02 -0.04 0.93 0.75 2gjhA15 LEU 23 HD23 0.05 -0.01 -0.04 -0.04 0.89 0.84 2gjhA15 ILE 24 H 0.10 0.67 -0.32 -0.55 8.25 8.16 2gjhA15 ILE 24 HA 0.21 -0.01 0.35 -0.75 4.18 3.97 2gjhA15 ILE 24 HB 0.06 0.21 0.11 -0.04 1.89 2.23 2gjhA15 ILE 24 HG12 0.08 -0.07 -0.04 -0.04 1.49 1.41 2gjhA15 ILE 24 HG13 0.11 0.06 0.01 -0.04 1.21 1.35 2gjhA15 ILE 24 HG23 0.07 -0.03 -0.08 -0.04 0.93 0.85 2gjhA15 ILE 24 HD13 0.06 -0.05 -0.24 -0.04 0.88 0.60 2gjhA15 LYS 25 H 0.04 0.43 -0.20 -0.55 8.42 8.14 2gjhA15 LYS 25 HA 0.03 0.00 0.46 -0.75 4.32 4.06 2gjhA15 LYS 25 HB2 -0.00 0.13 0.18 -0.04 1.87 2.14 2gjhA15 LYS 25 HB3 -0.01 -0.04 0.06 -0.04 1.79 1.76 2gjhA15 LYS 25 HG2 0.02 0.06 0.13 -0.04 1.46 1.63 2gjhA15 LYS 25 HG3 -0.00 -0.02 0.07 -0.04 1.46 1.47 2gjhA15 LYS 25 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.63 2gjhA15 LYS 25 HD3 -0.02 -0.01 0.02 -0.04 1.68 1.63 2gjhA15 LYS 25 HE2 -0.02 -0.02 0.05 -0.04 2.99 2.96 2gjhA15 LYS 25 HE3 0.00 -0.03 -0.04 -0.04 2.99 2.89 2gjhA15 VAL 26 H -0.02 0.55 -0.11 -0.55 8.24 8.11 2gjhA15 VAL 26 HA -0.06 0.04 0.39 -0.75 4.13 3.76 2gjhA15 VAL 26 HB -0.28 0.08 0.07 -0.04 2.12 1.94 2gjhA15 VAL 26 HG13 -0.20 -0.01 -0.04 -0.04 0.97 0.67 2gjhA15 VAL 26 HG23 -0.07 -0.02 -0.06 -0.04 0.95 0.76 2gjhA15 PHE 27 H 0.04 0.61 -0.19 -0.55 8.34 8.24 2gjhA15 PHE 27 HA -0.10 0.06 0.38 -0.75 4.62 4.21 2gjhA15 PHE 27 HB2 0.01 0.11 0.10 -0.04 3.15 3.34 2gjhA15 PHE 27 HB3 0.07 0.06 -0.14 -0.04 3.06 3.00 2gjhA15 PHE 27 HD2 -0.23 0.00 -0.14 -0.04 7.28 6.87 2gjhA15 PHE 27 HE2 -0.21 -0.04 -0.12 -0.04 7.38 6.97 2gjhA15 PHE 27 HZ -0.08 -0.04 -0.22 -0.04 7.32 6.93 2gjhA15 ALA 28 H 0.16 0.60 -0.18 -0.55 8.40 8.43 2gjhA15 ALA 28 HA 0.14 -0.05 0.32 -0.75 4.34 3.99 2gjhA15 ALA 28 HB3 0.07 0.03 0.11 -0.04 1.41 1.57 2gjhA15 GLU 29 H 0.06 0.62 -0.13 -0.55 8.60 8.60 2gjhA15 GLU 29 HA 0.05 0.04 0.47 -0.75 4.29 4.10 2gjhA15 GLU 29 HB2 0.02 -0.05 0.12 -0.04 2.09 2.15 2gjhA15 GLU 29 HB3 0.02 0.09 0.15 -0.04 1.99 2.21 2gjhA15 GLU 29 HG2 -0.01 -0.08 0.02 -0.04 2.34 2.23 2gjhA15 GLU 29 HG3 0.01 0.27 -0.07 -0.04 2.34 2.51 2gjhA15 LEU 30 H 0.13 0.18 -0.74 -0.55 8.37 7.39 2gjhA15 LEU 30 HA 0.12 0.12 0.66 -0.75 4.35 4.50 2gjhA15 LEU 30 HB2 0.15 0.06 0.15 -0.04 1.64 1.96 2gjhA15 LEU 30 HB3 0.36 -0.07 0.09 -0.04 1.64 1.98 2gjhA15 LEU 30 HG -0.02 0.04 -0.02 -0.04 1.64 1.60 2gjhA15 LEU 30 HD13 -0.30 -0.05 -0.14 -0.04 0.93 0.40 2gjhA15 LEU 30 HD23 0.03 -0.02 0.01 -0.04 0.89 0.87 2gjhA15 GLY 31 H 0.17 0.34 -0.45 -0.55 8.43 7.94 2gjhA15 GLY 31 HA2 0.06 -0.02 0.35 -0.51 4.01 3.90 2gjhA15 GLY 31 HA3 0.03 0.12 0.64 -0.51 4.01 4.29 2gjhA15 TYR 32 H 0.42 0.62 -0.05 -0.55 8.29 8.74 2gjhA15 TYR 32 HA 0.05 0.30 0.65 -0.75 4.56 4.80 2gjhA15 TYR 32 HB2 0.36 0.01 0.04 -0.04 3.06 3.42 2gjhA15 TYR 32 HB3 0.03 -0.12 0.05 -0.04 2.98 2.90 2gjhA15 TYR 32 HD2 0.11 -0.07 -0.39 -0.04 7.15 6.75 2gjhA15 TYR 32 HE2 0.09 0.04 -0.13 -0.04 6.85 6.81 2gjhA15 ASN 33 H 0.08 0.08 -0.68 -0.55 8.53 7.46 2gjhA15 ASN 33 HA 0.08 -0.04 0.27 -0.75 4.76 4.31 2gjhA15 ASN 33 HB2 0.03 -0.02 0.03 -0.04 2.88 2.88 2gjhA15 ASN 33 HB3 0.06 -0.01 0.09 -0.04 2.79 2.88 2gjhA15 ASN 33 HD21 -0.01 -0.01 -0.05 -0.04 7.03 6.92 2gjhA15 ASN 33 HD22 0.01 0.01 -0.19 -0.04 7.74 7.53 2gjhA15 ASP 34 H 0.03 0.02 0.16 -0.55 8.40 8.06 2gjhA15 ASP 34 HA 0.01 -0.02 0.37 -0.75 4.63 4.24 2gjhA15 ASP 34 HB2 0.00 -0.10 -0.33 -0.04 2.71 2.25 2gjhA15 ASP 34 HB3 -0.01 0.17 0.37 -0.04 2.70 3.19 2gjhA15 ILE 35 H 0.00 -0.05 0.11 -0.55 8.25 7.76 2gjhA15 ILE 35 HA -0.10 0.32 0.84 -0.75 4.18 4.49 2gjhA15 ILE 35 HB -0.02 -0.07 0.06 -0.04 1.89 1.81 2gjhA15 ILE 35 HG12 -0.36 -0.10 -0.17 -0.04 1.49 0.82 2gjhA15 ILE 35 HG13 -0.34 0.20 -0.30 -0.04 1.21 0.74 2gjhA15 ILE 35 HG23 -0.01 -0.04 -0.27 -0.04 0.93 0.56 2gjhA15 ILE 35 HD13 -0.46 0.01 -0.09 -0.04 0.88 0.30 2gjhA15 ASN 36 H -0.08 0.83 0.39 -0.55 8.53 9.12 2gjhA15 ASN 36 HA -0.00 0.12 0.99 -0.75 4.76 5.11 2gjhA15 ASN 36 HB2 -0.04 0.08 0.14 -0.04 2.88 3.02 2gjhA15 ASN 36 HB3 -0.02 -0.01 -0.04 -0.04 2.79 2.68 2gjhA15 ASN 36 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.95 2gjhA15 ASN 36 HD22 -0.01 -0.02 -0.02 -0.04 7.74 7.65 2gjhA15 VAL 37 H 0.03 0.18 0.16 -0.55 8.24 8.06 2gjhA15 VAL 37 HA 0.03 0.27 1.02 -0.75 4.13 4.70 2gjhA15 VAL 37 HB 0.06 -0.02 -0.03 -0.04 2.12 2.09 2gjhA15 VAL 37 HG13 0.11 -0.00 0.00 -0.04 0.97 1.04 2gjhA15 VAL 37 HG23 0.11 -0.01 -0.14 -0.04 0.95 0.87 2gjhA15 THR 38 H 0.04 0.66 0.33 -0.55 8.28 8.76 2gjhA15 THR 38 HA -0.06 0.13 0.93 -0.75 4.39 4.64 2gjhA15 THR 38 HB -0.13 0.00 -0.07 -0.04 4.32 4.08 2gjhA15 THR 38 HG23 -0.08 0.02 -0.21 -0.04 1.22 0.91 2gjhA15 TRP 39 H -0.34 0.20 0.13 -0.55 7.97 7.40 2gjhA15 TRP 39 HA 0.01 0.35 1.02 -0.75 4.62 5.24 2gjhA15 TRP 39 HB2 0.01 -0.05 -0.12 -0.04 3.23 3.02 2gjhA15 TRP 39 HB3 0.01 -0.03 -0.07 -0.04 3.23 3.10 2gjhA15 TRP 39 HD1 0.01 0.01 -0.01 -0.04 7.22 7.18 2gjhA15 TRP 39 HE1 0.00 0.04 0.03 -0.04 10.20 10.24 2gjhA15 TRP 39 HE3 0.00 -0.09 -0.19 -0.04 7.59 7.27 2gjhA15 TRP 39 HZ2 0.00 0.03 0.03 -0.04 7.44 7.46 2gjhA15 TRP 39 HZ3 0.00 -0.03 0.01 -0.04 7.13 7.08 2gjhA15 TRP 39 HH2 0.00 0.02 0.02 -0.04 7.19 7.20 2gjhA15 ASP 40 H 0.12 0.87 0.28 -0.55 8.40 9.13 2gjhA15 ASP 40 HA -0.01 0.07 0.83 -0.75 4.63 4.77 2gjhA15 ASP 40 HB2 -0.03 0.05 0.04 -0.04 2.71 2.74 2gjhA15 ASP 40 HB3 -0.05 0.00 0.00 -0.04 2.70 2.61 2gjhA15 GLY 41 H 0.12 0.17 0.12 -0.55 8.43 8.29 2gjhA15 GLY 41 HA2 0.08 0.05 0.34 -0.51 4.01 3.96 2gjhA15 GLY 41 HA3 0.05 0.15 0.47 -0.51 4.01 4.18 2gjhA15 ASP 42 H 0.18 0.05 -0.09 -0.55 8.40 8.00 2gjhA15 ASP 42 HA 0.09 -0.04 0.21 -0.75 4.63 4.14 2gjhA15 ASP 42 HB2 0.05 -0.01 -0.47 -0.04 2.71 2.25 2gjhA15 ASP 42 HB3 0.04 0.09 0.18 -0.04 2.70 2.98 2gjhA15 THR 43 H 0.13 0.02 -0.89 -0.55 8.28 7.00 2gjhA15 THR 43 HA 0.06 0.16 0.97 -0.75 4.39 4.82 2gjhA15 THR 43 HB 0.05 -0.01 0.01 -0.04 4.32 4.33 2gjhA15 THR 43 HG23 0.02 -0.00 -0.05 -0.04 1.22 1.15 2gjhA15 VAL 44 H 0.07 0.29 0.21 -0.55 8.24 8.26 2gjhA15 VAL 44 HA 0.16 0.19 0.90 -0.75 4.13 4.63 2gjhA15 VAL 44 HB 0.13 -0.04 -0.06 -0.04 2.12 2.10 2gjhA15 VAL 44 HG13 0.07 0.02 0.11 -0.04 0.97 1.13 2gjhA15 VAL 44 HG23 0.11 -0.01 -0.21 -0.04 0.95 0.81 2gjhA15 THR 45 H 0.08 0.55 0.30 -0.55 8.28 8.66 2gjhA15 THR 45 HA 0.04 0.18 1.15 -0.75 4.39 5.01 2gjhA15 THR 45 HB 0.01 0.01 0.07 -0.04 4.32 4.37 2gjhA15 THR 45 HG23 0.01 0.01 -0.37 -0.04 1.22 0.84 2gjhA15 VAL 46 H 0.05 0.79 0.38 -0.55 8.24 8.91 2gjhA15 VAL 46 HA 0.01 0.13 0.86 -0.75 4.13 4.38 2gjhA15 VAL 46 HB 0.09 -0.05 0.04 -0.04 2.12 2.16 2gjhA15 VAL 46 HG13 0.18 0.01 0.07 -0.04 0.97 1.19 2gjhA15 VAL 46 HG23 -0.03 0.01 -0.17 -0.04 0.95 0.72 2gjhA15 GLU 47 H -0.07 0.53 0.31 -0.55 8.60 8.82 2gjhA15 GLU 47 HA -0.10 0.19 1.14 -0.75 4.29 4.77 2gjhA15 GLU 47 HB2 -0.05 0.11 0.23 -0.04 2.09 2.34 2gjhA15 GLU 47 HB3 -0.05 0.02 0.03 -0.04 1.99 1.94 2gjhA15 GLU 47 HG2 -0.03 -0.01 -0.04 -0.04 2.34 2.22 2gjhA15 GLU 47 HG3 -0.03 -0.04 -0.43 -0.04 2.34 1.81 2gjhA15 GLY 48 H -0.21 0.74 0.39 -0.55 8.43 8.81 2gjhA15 GLY 48 HA2 -0.17 0.25 0.99 -0.51 4.01 4.58 2gjhA15 GLY 48 HA3 -0.46 0.01 0.32 -0.51 4.01 3.36 2gjhA15 GLN 49 H 0.01 0.42 0.16 -0.55 8.47 8.52 2gjhA15 GLN 49 HA 0.06 0.10 0.90 -0.75 4.36 4.67 2gjhA15 GLN 49 HB2 -0.02 0.06 0.04 -0.04 2.15 2.19 2gjhA15 GLN 49 HB3 -0.01 -0.03 -0.17 -0.04 2.02 1.77 2gjhA15 GLN 49 HG2 -0.04 0.01 -0.14 -0.04 2.40 2.19 2gjhA15 GLN 49 HG3 -0.02 -0.05 -0.07 -0.04 2.39 2.21 2gjhA15 GLN 49 HE21 -0.01 -0.01 0.15 -0.04 6.97 7.05 2gjhA15 GLN 49 HE22 -0.03 0.49 0.11 -0.04 7.69 8.22 2gjhA15 LEU 50 H -0.11 0.43 0.24 -0.55 8.37 8.39 2gjhA15 LEU 50 HA -0.40 0.22 0.92 -0.75 4.35 4.34 2gjhA15 LEU 50 HB2 -0.83 -0.03 0.00 -0.04 1.64 0.74 2gjhA15 LEU 50 HB3 -0.29 0.01 -0.04 -0.04 1.64 1.28 2gjhA15 LEU 50 HG -1.57 0.02 -0.23 -0.04 1.64 -0.18 2gjhA15 LEU 50 HD13 -0.15 0.02 -0.04 -0.04 0.93 0.71 2gjhA15 LEU 50 HD23 -0.23 0.07 0.01 -0.04 0.89 0.71 2gjhA15 GLU 51 H -0.16 0.11 0.21 -0.55 8.60 8.22 2gjhA15 GLU 51 HA -0.07 0.23 0.96 -0.75 4.29 4.66 2gjhA15 GLU 51 HB2 -0.04 -0.01 0.05 -0.04 2.09 2.05 2gjhA15 GLU 51 HB3 -0.05 0.05 -0.05 -0.04 1.99 1.90 2gjhA15 GLU 51 HG2 -0.07 0.07 0.13 -0.04 2.34 2.44 2gjhA15 GLU 51 HG3 -0.05 -0.09 -0.01 -0.04 2.34 2.15 2gjhA15 GLY 52 H -0.10 0.00 0.09 -0.55 8.43 7.88 2gjhA15 GLY 52 HA2 -0.05 0.06 0.38 -0.51 4.01 3.89 2gjhA15 GLY 52 HA3 -0.04 0.12 0.57 -0.51 4.01 4.15 2gjhA15 GLY 53 H -0.03 0.20 0.15 -0.55 8.43 8.20 2gjhA15 GLY 53 HA2 -0.02 0.05 0.45 -0.51 4.01 3.98 2gjhA15 GLY 53 HA3 -0.02 0.15 0.53 -0.51 4.01 4.16 2gjhA15 SER 54 H -0.01 0.33 0.26 -0.55 8.46 8.49 2gjhA15 SER 54 HA -0.03 0.12 0.47 -0.75 4.49 4.30 2gjhA15 SER 54 HB2 -0.01 0.10 0.16 -0.04 3.95 4.15 2gjhA15 SER 54 HB3 -0.01 -0.02 -0.30 -0.04 3.93 3.55 2gjhA15 LEU 55 H -0.04 0.19 0.05 -0.55 8.37 8.02 2gjhA15 LEU 55 HA -0.07 0.24 0.75 -0.75 4.35 4.52 2gjhA15 LEU 55 HB2 -0.11 -0.01 0.12 -0.04 1.64 1.60 2gjhA15 LEU 55 HB3 -0.23 0.01 0.11 -0.04 1.64 1.49 2gjhA15 LEU 55 HG -0.32 0.00 -0.01 -0.04 1.64 1.27 2gjhA15 LEU 55 HD13 -0.31 0.03 -0.05 -0.04 0.93 0.55 2gjhA15 LEU 55 HD23 -0.09 -0.00 -0.21 -0.04 0.89 0.54 2gjhA15 GLU 56 H 0.01 0.20 -0.48 -0.55 8.60 7.78 2gjhA15 GLU 56 HA 0.02 0.04 0.31 -0.75 4.29 3.90 2gjhA15 GLU 56 HB2 0.04 -0.00 0.06 -0.04 2.09 2.15 2gjhA15 GLU 56 HB3 0.07 -0.00 0.13 -0.04 1.99 2.14 2gjhA15 GLU 56 HG2 0.12 0.01 -0.10 -0.04 2.34 2.33 2gjhA15 GLU 56 HG3 0.06 0.01 -0.09 -0.04 2.34 2.28 2gjhA15 HIS 57 H 0.14 0.11 -0.06 -0.55 8.41 8.06 2gjhA15 HIS 57 HA 0.05 0.11 0.79 -0.75 4.63 4.83 2gjhA15 HIS 57 HB2 0.04 -0.06 0.05 -0.04 3.26 3.25 2gjhA15 HIS 57 HB3 0.05 0.02 0.15 -0.04 3.20 3.37 2gjhA15 HIS 57 HD2 0.03 -0.03 -0.01 -0.04 6.97 6.91 2gjhA15 HIS 57 HE1 0.02 0.00 -0.05 -0.04 7.75 7.68 2gjhA15 HIS 58 H -0.03 0.19 0.04 -0.55 8.41 8.06 2gjhA15 HIS 58 HA 0.04 0.23 0.70 -0.75 4.63 4.85 2gjhA15 HIS 58 HB2 -0.01 0.15 -0.10 -0.04 3.26 3.26 2gjhA15 HIS 58 HB3 -0.03 -0.01 0.07 -0.04 3.20 3.19 2gjhA15 HIS 58 HD2 0.03 0.05 0.05 -0.04 6.97 7.05 2gjhA15 HIS 58 HE1 0.00 -0.01 0.01 -0.04 7.75 7.70