============================================================================= 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 21.569 -9.993 -9.604 -99.200 -91.000 PHE 26 1.000 11.889 -2.028 -4.517 -99.200 -91.000 TYR 31 0.840 7.192 0.804 -4.743 -99.200 -91.000 TRP 38 1.040 23.846 -6.849 6.850 -99.200 -91.000 TRP6 38 1.020 25.064 -8.046 8.478 -99.200 -91.000 HIS 56 0.900 15.196 15.430 -6.822 -99.200 -91.000 HIS 57 0.900 16.625 22.795 -7.319 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gjhA7 GLU 2 H 0.01 0.14 0.04 -0.55 8.60 8.25 2gjhA7 GLU 2 HA 0.06 -0.02 0.11 -0.75 4.29 3.69 2gjhA7 GLU 2 HB2 0.02 -0.03 0.10 -0.04 2.09 2.14 2gjhA7 GLU 2 HB3 0.01 -0.00 0.04 -0.04 1.99 2.00 2gjhA7 GLU 2 HG2 -0.01 -0.00 0.00 -0.04 2.34 2.29 2gjhA7 GLU 2 HG3 -0.05 -0.25 0.17 -0.04 2.34 2.17 2gjhA7 ARG 3 H 0.04 0.16 0.11 -0.55 8.46 8.22 2gjhA7 ARG 3 HA 0.06 0.20 0.90 -0.75 4.34 4.75 2gjhA7 ARG 3 HB2 0.02 -0.02 0.06 -0.04 1.90 1.92 2gjhA7 ARG 3 HB3 0.02 -0.04 0.15 -0.04 1.80 1.90 2gjhA7 ARG 3 HG2 0.01 0.16 -0.09 -0.04 1.67 1.71 2gjhA7 ARG 3 HG3 0.00 -0.03 -0.07 -0.04 1.67 1.54 2gjhA7 ARG 3 HD2 0.02 -0.04 -0.15 -0.04 3.22 3.01 2gjhA7 ARG 3 HD3 0.02 -0.03 -0.44 -0.04 3.22 2.72 2gjhA7 VAL 4 H 0.10 0.74 0.37 -0.55 8.24 8.89 2gjhA7 VAL 4 HA 0.09 0.13 0.96 -0.75 4.13 4.55 2gjhA7 VAL 4 HB 0.15 0.01 0.08 -0.04 2.12 2.32 2gjhA7 VAL 4 HG13 0.23 -0.01 -0.18 -0.04 0.97 0.97 2gjhA7 VAL 4 HG23 0.22 0.03 -0.21 -0.04 0.95 0.95 2gjhA7 ARG 5 H 0.06 0.22 0.13 -0.55 8.46 8.32 2gjhA7 ARG 5 HA 0.01 0.35 1.14 -0.75 4.34 5.09 2gjhA7 ARG 5 HB2 0.00 -0.00 -0.09 -0.04 1.90 1.77 2gjhA7 ARG 5 HB3 0.02 -0.03 0.10 -0.04 1.80 1.84 2gjhA7 ARG 5 HG2 0.02 -0.08 -0.37 -0.04 1.67 1.20 2gjhA7 ARG 5 HG3 0.01 0.13 -0.16 -0.04 1.67 1.60 2gjhA7 ARG 5 HD2 0.00 -0.01 -0.08 -0.04 3.22 3.10 2gjhA7 ARG 5 HD3 0.01 -0.04 -0.10 -0.04 3.22 3.05 2gjhA7 ILE 6 H 0.08 0.55 0.24 -0.55 8.25 8.58 2gjhA7 ILE 6 HA 0.06 0.17 1.01 -0.75 4.18 4.66 2gjhA7 ILE 6 HB 0.17 -0.06 0.09 -0.04 1.89 2.05 2gjhA7 ILE 6 HG12 0.09 0.07 -0.17 -0.04 1.49 1.45 2gjhA7 ILE 6 HG13 0.29 -0.03 -0.26 -0.04 1.21 1.16 2gjhA7 ILE 6 HG23 0.05 0.00 -0.09 -0.04 0.93 0.85 2gjhA7 ILE 6 HD13 0.01 0.00 -0.08 -0.04 0.88 0.78 2gjhA7 SER 7 H 0.03 0.23 0.17 -0.55 8.46 8.34 2gjhA7 SER 7 HA 0.03 0.17 1.16 -0.75 4.49 5.10 2gjhA7 SER 7 HB2 0.01 0.01 -0.08 -0.04 3.95 3.85 2gjhA7 SER 7 HB3 0.02 0.02 -0.03 -0.04 3.93 3.90 2gjhA7 ILE 8 H 0.02 0.59 0.35 -0.55 8.25 8.66 2gjhA7 ILE 8 HA -0.06 0.17 0.97 -0.75 4.18 4.51 2gjhA7 ILE 8 HB -0.17 -0.01 -0.01 -0.04 1.89 1.66 2gjhA7 ILE 8 HG12 0.02 0.17 0.20 -0.04 1.49 1.84 2gjhA7 ILE 8 HG13 -0.03 -0.12 -0.04 -0.04 1.21 0.99 2gjhA7 ILE 8 HG23 -0.01 0.02 -0.20 -0.04 0.93 0.70 2gjhA7 ILE 8 HD13 0.05 -0.02 0.01 -0.04 0.88 0.88 2gjhA7 THR 9 H -0.08 0.21 0.11 -0.55 8.28 7.97 2gjhA7 THR 9 HA -0.02 0.17 1.03 -0.75 4.39 4.81 2gjhA7 THR 9 HB -0.04 -0.00 0.18 -0.04 4.32 4.42 2gjhA7 THR 9 HG23 -0.01 0.03 0.00 -0.04 1.22 1.20 2gjhA7 ALA 10 H -0.04 0.19 0.09 -0.55 8.40 8.10 2gjhA7 ALA 10 HA -0.07 0.22 0.86 -0.75 4.34 4.59 2gjhA7 ALA 10 HB3 -0.05 0.01 -0.01 -0.04 1.41 1.32 2gjhA7 ARG 11 H -0.02 0.09 0.16 -0.55 8.46 8.14 2gjhA7 ARG 11 HA -0.01 0.17 0.50 -0.75 4.34 4.24 2gjhA7 ARG 11 HB2 -0.01 0.04 0.15 -0.04 1.90 2.04 2gjhA7 ARG 11 HB3 -0.00 -0.10 0.16 -0.04 1.80 1.81 2gjhA7 ARG 11 HG2 -0.00 -0.01 -0.09 -0.04 1.67 1.52 2gjhA7 ARG 11 HG3 -0.01 0.05 0.06 -0.04 1.67 1.73 2gjhA7 ARG 11 HD2 -0.00 0.03 0.02 -0.04 3.22 3.23 2gjhA7 ARG 11 HD3 0.00 -0.03 0.02 -0.04 3.22 3.16 2gjhA7 THR 12 H -0.00 0.01 0.09 -0.55 8.28 7.82 2gjhA7 THR 12 HA -0.01 0.35 0.94 -0.75 4.39 4.91 2gjhA7 THR 12 HB -0.01 0.16 0.01 -0.04 4.32 4.44 2gjhA7 THR 12 HG23 0.01 -0.03 0.03 -0.04 1.22 1.19 2gjhA7 LYS 13 H -0.03 0.27 0.15 -0.55 8.42 8.26 2gjhA7 LYS 13 HA -0.03 0.12 0.37 -0.75 4.32 4.03 2gjhA7 LYS 13 HB2 -0.10 0.04 0.01 -0.04 1.87 1.78 2gjhA7 LYS 13 HB3 -0.09 0.11 0.10 -0.04 1.79 1.87 2gjhA7 LYS 13 HG2 -0.05 -0.09 0.16 -0.04 1.46 1.44 2gjhA7 LYS 13 HG3 -0.05 0.03 -0.05 -0.04 1.46 1.34 2gjhA7 LYS 13 HD2 -0.11 0.03 -0.01 -0.04 1.69 1.56 2gjhA7 LYS 13 HD3 -0.11 0.06 0.03 -0.04 1.68 1.61 2gjhA7 LYS 13 HE2 -0.05 -0.01 0.05 -0.04 2.99 2.94 2gjhA7 LYS 13 HE3 -0.05 -0.01 0.01 -0.04 2.99 2.90 2gjhA7 LYS 14 H -0.02 0.11 -0.14 -0.55 8.42 7.82 2gjhA7 LYS 14 HA -0.00 0.11 0.35 -0.75 4.32 4.03 2gjhA7 LYS 14 HB2 -0.01 -0.03 0.08 -0.04 1.87 1.87 2gjhA7 LYS 14 HB3 0.01 0.06 -0.10 -0.04 1.79 1.72 2gjhA7 LYS 14 HG2 -0.00 0.06 -0.00 -0.04 1.46 1.47 2gjhA7 LYS 14 HG3 -0.01 0.02 0.05 -0.04 1.46 1.48 2gjhA7 LYS 14 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.63 2gjhA7 LYS 14 HD3 -0.02 0.06 0.00 -0.04 1.68 1.69 2gjhA7 LYS 14 HE2 -0.03 -0.04 -0.07 -0.04 2.99 2.81 2gjhA7 LYS 14 HE3 -0.04 -0.03 -0.03 -0.04 2.99 2.85 2gjhA7 GLU 15 H 0.02 0.08 -0.49 -0.55 8.60 7.66 2gjhA7 GLU 15 HA 0.10 0.13 0.43 -0.75 4.29 4.19 2gjhA7 GLU 15 HB2 0.02 0.07 0.19 -0.04 2.09 2.33 2gjhA7 GLU 15 HB3 0.05 0.03 -0.01 -0.04 1.99 2.03 2gjhA7 GLU 15 HG2 0.04 -0.00 0.01 -0.04 2.34 2.35 2gjhA7 GLU 15 HG3 0.03 -0.07 0.09 -0.04 2.34 2.35 2gjhA7 ALA 16 H 0.03 0.40 -0.05 -0.55 8.40 8.23 2gjhA7 ALA 16 HA 0.05 0.05 0.38 -0.75 4.34 4.06 2gjhA7 ALA 16 HB3 0.01 0.05 0.04 -0.04 1.41 1.48 2gjhA7 GLU 17 H 0.04 0.64 -0.15 -0.55 8.60 8.59 2gjhA7 GLU 17 HA 0.05 0.00 0.36 -0.75 4.29 3.96 2gjhA7 GLU 17 HB2 0.01 0.11 0.12 -0.04 2.09 2.29 2gjhA7 GLU 17 HB3 0.02 0.02 -0.07 -0.04 1.99 1.91 2gjhA7 GLU 17 HG2 0.01 -0.04 0.01 -0.04 2.34 2.27 2gjhA7 GLU 17 HG3 -0.03 0.01 -0.04 -0.04 2.34 2.24 2gjhA7 LYS 18 H 0.08 0.40 -0.38 -0.55 8.42 7.97 2gjhA7 LYS 18 HA 0.00 0.02 0.39 -0.75 4.32 3.98 2gjhA7 LYS 18 HB2 0.11 0.20 0.18 -0.04 1.87 2.31 2gjhA7 LYS 18 HB3 -0.06 -0.04 0.04 -0.04 1.79 1.69 2gjhA7 LYS 18 HG2 0.02 -0.03 0.09 -0.04 1.46 1.50 2gjhA7 LYS 18 HG3 0.03 -0.03 0.05 -0.04 1.46 1.47 2gjhA7 LYS 18 HD2 -0.03 -0.01 0.02 -0.04 1.69 1.63 2gjhA7 LYS 18 HD3 -0.02 -0.02 0.03 -0.04 1.68 1.63 2gjhA7 LYS 18 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2gjhA7 LYS 18 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.90 2gjhA7 PHE 19 H 0.29 0.33 -0.39 -0.55 8.34 8.02 2gjhA7 PHE 19 HA 0.00 0.08 0.57 -0.75 4.62 4.52 2gjhA7 PHE 19 HB2 0.01 0.13 0.17 -0.04 3.15 3.42 2gjhA7 PHE 19 HB3 0.01 -0.04 -0.03 -0.04 3.06 2.96 2gjhA7 PHE 19 HD2 -0.00 0.13 0.02 -0.04 7.28 7.39 2gjhA7 PHE 19 HE2 -0.01 -0.01 -0.02 -0.04 7.38 7.30 2gjhA7 PHE 19 HZ -0.00 0.01 -0.02 -0.04 7.32 7.26 2gjhA7 ALA 20 H 0.16 0.53 -0.03 -0.55 8.40 8.51 2gjhA7 ALA 20 HA 0.12 -0.00 0.35 -0.75 4.34 4.06 2gjhA7 ALA 20 HB3 0.08 0.03 0.04 -0.04 1.41 1.51 2gjhA7 ALA 21 H 0.05 0.50 -0.26 -0.55 8.40 8.14 2gjhA7 ALA 21 HA 0.03 0.01 0.33 -0.75 4.34 3.96 2gjhA7 ALA 21 HB3 0.00 0.05 0.04 -0.04 1.41 1.45 2gjhA7 ILE 22 H -0.01 0.29 -0.35 -0.55 8.25 7.63 2gjhA7 ILE 22 HA -0.02 0.05 0.47 -0.75 4.18 3.92 2gjhA7 ILE 22 HB -0.05 0.13 0.17 -0.04 1.89 2.10 2gjhA7 ILE 22 HG12 -0.09 -0.03 0.04 -0.04 1.49 1.37 2gjhA7 ILE 22 HG13 -0.09 -0.00 0.08 -0.04 1.21 1.15 2gjhA7 ILE 22 HG23 -0.06 -0.02 -0.04 -0.04 0.93 0.77 2gjhA7 ILE 22 HD13 -0.28 0.03 0.05 -0.04 0.88 0.65 2gjhA7 LEU 23 H 0.05 0.59 -0.00 -0.55 8.37 8.46 2gjhA7 LEU 23 HA -0.04 0.01 0.35 -0.75 4.35 3.91 2gjhA7 LEU 23 HB2 0.12 0.10 0.13 -0.04 1.64 1.96 2gjhA7 LEU 23 HB3 0.22 -0.00 -0.08 -0.04 1.64 1.74 2gjhA7 LEU 23 HG 0.13 -0.02 -0.05 -0.04 1.64 1.66 2gjhA7 LEU 23 HD13 -0.12 -0.01 -0.01 -0.04 0.93 0.74 2gjhA7 LEU 23 HD23 0.06 0.01 -0.04 -0.04 0.89 0.88 2gjhA7 ILE 24 H 0.10 0.64 -0.33 -0.55 8.25 8.11 2gjhA7 ILE 24 HA 0.21 0.00 0.36 -0.75 4.18 4.00 2gjhA7 ILE 24 HB 0.06 0.20 0.10 -0.04 1.89 2.21 2gjhA7 ILE 24 HG12 0.08 -0.07 -0.04 -0.04 1.49 1.42 2gjhA7 ILE 24 HG13 0.11 0.06 0.01 -0.04 1.21 1.35 2gjhA7 ILE 24 HG23 0.07 -0.02 -0.06 -0.04 0.93 0.87 2gjhA7 ILE 24 HD13 0.06 -0.05 -0.24 -0.04 0.88 0.60 2gjhA7 LYS 25 H 0.04 0.42 -0.19 -0.55 8.42 8.13 2gjhA7 LYS 25 HA 0.04 0.01 0.46 -0.75 4.32 4.08 2gjhA7 LYS 25 HB2 -0.00 0.12 0.18 -0.04 1.87 2.13 2gjhA7 LYS 25 HB3 0.00 -0.04 0.06 -0.04 1.79 1.76 2gjhA7 LYS 25 HG2 0.02 0.07 0.14 -0.04 1.46 1.65 2gjhA7 LYS 25 HG3 -0.00 -0.02 0.07 -0.04 1.46 1.46 2gjhA7 LYS 25 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 2gjhA7 LYS 25 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.64 2gjhA7 LYS 25 HE2 0.01 -0.02 0.05 -0.04 2.99 3.00 2gjhA7 LYS 25 HE3 0.03 -0.02 -0.04 -0.04 2.99 2.91 2gjhA7 VAL 26 H -0.02 0.55 -0.12 -0.55 8.24 8.11 2gjhA7 VAL 26 HA -0.05 0.04 0.39 -0.75 4.13 3.75 2gjhA7 VAL 26 HB -0.27 0.08 0.06 -0.04 2.12 1.95 2gjhA7 VAL 26 HG13 -0.19 -0.01 -0.04 -0.04 0.97 0.69 2gjhA7 VAL 26 HG23 -0.08 -0.02 -0.05 -0.04 0.95 0.75 2gjhA7 PHE 27 H 0.05 0.58 -0.21 -0.55 8.34 8.20 2gjhA7 PHE 27 HA -0.08 0.05 0.38 -0.75 4.62 4.21 2gjhA7 PHE 27 HB2 0.01 0.11 0.12 -0.04 3.15 3.35 2gjhA7 PHE 27 HB3 0.07 0.08 -0.13 -0.04 3.06 3.04 2gjhA7 PHE 27 HD2 -0.26 0.01 -0.12 -0.04 7.28 6.86 2gjhA7 PHE 27 HE2 -0.24 -0.04 -0.11 -0.04 7.38 6.95 2gjhA7 PHE 27 HZ -0.09 -0.05 -0.18 -0.04 7.32 6.96 2gjhA7 ALA 28 H 0.17 0.57 -0.20 -0.55 8.40 8.39 2gjhA7 ALA 28 HA 0.15 -0.04 0.29 -0.75 4.34 3.98 2gjhA7 ALA 28 HB3 0.08 0.03 0.10 -0.04 1.41 1.59 2gjhA7 GLU 29 H 0.07 0.58 -0.15 -0.55 8.60 8.55 2gjhA7 GLU 29 HA 0.05 0.05 0.46 -0.75 4.29 4.10 2gjhA7 GLU 29 HB2 0.02 -0.05 0.12 -0.04 2.09 2.13 2gjhA7 GLU 29 HB3 0.02 0.10 0.14 -0.04 1.99 2.21 2gjhA7 GLU 29 HG2 -0.01 -0.08 0.02 -0.04 2.34 2.22 2gjhA7 GLU 29 HG3 0.02 0.28 -0.08 -0.04 2.34 2.52 2gjhA7 LEU 30 H 0.14 0.20 -0.72 -0.55 8.37 7.44 2gjhA7 LEU 30 HA 0.13 0.11 0.64 -0.75 4.35 4.47 2gjhA7 LEU 30 HB2 0.17 0.08 0.17 -0.04 1.64 2.01 2gjhA7 LEU 30 HB3 0.38 -0.08 0.10 -0.04 1.64 2.01 2gjhA7 LEU 30 HG -0.03 0.14 0.00 -0.04 1.64 1.72 2gjhA7 LEU 30 HD13 -0.25 -0.05 -0.08 -0.04 0.93 0.51 2gjhA7 LEU 30 HD23 0.05 -0.02 0.00 -0.04 0.89 0.88 2gjhA7 GLY 31 H 0.17 0.36 -0.48 -0.55 8.43 7.92 2gjhA7 GLY 31 HA2 0.07 0.03 0.34 -0.51 4.01 3.94 2gjhA7 GLY 31 HA3 0.03 0.07 0.63 -0.51 4.01 4.23 2gjhA7 TYR 32 H 0.43 0.59 -0.07 -0.55 8.29 8.69 2gjhA7 TYR 32 HA 0.05 0.36 0.76 -0.75 4.56 4.98 2gjhA7 TYR 32 HB2 0.36 -0.03 0.04 -0.04 3.06 3.39 2gjhA7 TYR 32 HB3 -0.00 -0.11 0.06 -0.04 2.98 2.89 2gjhA7 TYR 32 HD2 0.10 -0.05 -0.40 -0.04 7.15 6.75 2gjhA7 TYR 32 HE2 0.09 0.05 -0.09 -0.04 6.85 6.86 2gjhA7 ASN 33 H 0.09 0.09 -0.67 -0.55 8.53 7.50 2gjhA7 ASN 33 HA 0.09 -0.06 0.28 -0.75 4.76 4.32 2gjhA7 ASN 33 HB2 0.07 0.04 0.08 -0.04 2.88 3.03 2gjhA7 ASN 33 HB3 0.04 0.05 -0.05 -0.04 2.79 2.79 2gjhA7 ASN 33 HD21 0.08 0.01 0.08 -0.04 7.03 7.16 2gjhA7 ASN 33 HD22 0.07 -0.00 0.06 -0.04 7.74 7.83 2gjhA7 ASP 34 H 0.04 0.03 0.16 -0.55 8.40 8.09 2gjhA7 ASP 34 HA 0.02 -0.02 0.38 -0.75 4.63 4.25 2gjhA7 ASP 34 HB2 0.01 -0.08 -0.33 -0.04 2.71 2.27 2gjhA7 ASP 34 HB3 -0.00 0.15 0.36 -0.04 2.70 3.16 2gjhA7 ILE 35 H 0.01 -0.05 0.11 -0.55 8.25 7.77 2gjhA7 ILE 35 HA -0.08 0.29 0.80 -0.75 4.18 4.44 2gjhA7 ILE 35 HB -0.00 -0.06 0.07 -0.04 1.89 1.86 2gjhA7 ILE 35 HG12 -0.27 -0.11 -0.16 -0.04 1.49 0.90 2gjhA7 ILE 35 HG13 -0.29 0.20 -0.26 -0.04 1.21 0.82 2gjhA7 ILE 35 HG23 0.00 -0.04 -0.27 -0.04 0.93 0.58 2gjhA7 ILE 35 HD13 -0.42 0.01 -0.07 -0.04 0.88 0.35 2gjhA7 ASN 36 H -0.07 0.85 0.40 -0.55 8.53 9.16 2gjhA7 ASN 36 HA 0.00 0.11 0.98 -0.75 4.76 5.10 2gjhA7 ASN 36 HB2 -0.03 0.07 0.13 -0.04 2.88 3.01 2gjhA7 ASN 36 HB3 -0.02 -0.02 -0.04 -0.04 2.79 2.68 2gjhA7 ASN 36 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.95 2gjhA7 ASN 36 HD22 -0.00 -0.02 -0.02 -0.04 7.74 7.66 2gjhA7 VAL 37 H 0.03 0.18 0.16 -0.55 8.24 8.06 2gjhA7 VAL 37 HA 0.04 0.25 0.98 -0.75 4.13 4.64 2gjhA7 VAL 37 HB 0.07 -0.02 -0.04 -0.04 2.12 2.10 2gjhA7 VAL 37 HG13 0.12 -0.00 -0.00 -0.04 0.97 1.05 2gjhA7 VAL 37 HG23 0.12 -0.00 -0.17 -0.04 0.95 0.85 2gjhA7 THR 38 H 0.05 0.65 0.29 -0.55 8.28 8.72 2gjhA7 THR 38 HA -0.07 0.14 0.97 -0.75 4.39 4.68 2gjhA7 THR 38 HB -0.11 0.02 -0.03 -0.04 4.32 4.15 2gjhA7 THR 38 HG23 -0.06 0.03 -0.22 -0.04 1.22 0.93 2gjhA7 TRP 39 H -0.29 0.19 0.14 -0.55 7.97 7.46 2gjhA7 TRP 39 HA 0.00 0.37 1.07 -0.75 4.62 5.31 2gjhA7 TRP 39 HB2 0.00 -0.02 -0.14 -0.04 3.23 3.03 2gjhA7 TRP 39 HB3 0.01 -0.06 -0.08 -0.04 3.23 3.06 2gjhA7 TRP 39 HD1 0.01 0.01 -0.04 -0.04 7.22 7.16 2gjhA7 TRP 39 HE1 0.00 0.03 0.01 -0.04 10.20 10.21 2gjhA7 TRP 39 HE3 0.00 -0.09 -0.40 -0.04 7.59 7.06 2gjhA7 TRP 39 HZ2 0.00 0.02 0.01 -0.04 7.44 7.43 2gjhA7 TRP 39 HZ3 0.00 -0.02 -0.01 -0.04 7.13 7.06 2gjhA7 TRP 39 HH2 0.00 0.02 0.00 -0.04 7.19 7.17 2gjhA7 ASP 40 H 0.21 0.52 0.19 -0.55 8.40 8.77 2gjhA7 ASP 40 HA -0.03 0.14 0.82 -0.75 4.63 4.81 2gjhA7 ASP 40 HB2 0.01 0.01 0.12 -0.04 2.71 2.81 2gjhA7 ASP 40 HB3 -0.01 0.01 0.04 -0.04 2.70 2.70 2gjhA7 GLY 41 H 0.35 0.22 0.01 -0.55 8.43 8.47 2gjhA7 GLY 41 HA2 0.16 0.06 0.40 -0.51 4.01 4.12 2gjhA7 GLY 41 HA3 0.10 0.14 0.65 -0.51 4.01 4.40 2gjhA7 ASP 42 H 0.10 0.37 0.13 -0.55 8.40 8.45 2gjhA7 ASP 42 HA 0.05 0.10 0.52 -0.75 4.63 4.54 2gjhA7 ASP 42 HB2 0.04 -0.03 -0.15 -0.04 2.71 2.52 2gjhA7 ASP 42 HB3 0.02 0.05 0.13 -0.04 2.70 2.86 2gjhA7 THR 43 H 0.13 0.13 -0.02 -0.55 8.28 7.96 2gjhA7 THR 43 HA 0.05 0.22 1.02 -0.75 4.39 4.92 2gjhA7 THR 43 HB 0.05 0.00 0.05 -0.04 4.32 4.39 2gjhA7 THR 43 HG23 0.02 0.03 -0.04 -0.04 1.22 1.19 2gjhA7 VAL 44 H 0.05 0.36 0.24 -0.55 8.24 8.34 2gjhA7 VAL 44 HA 0.16 0.19 0.92 -0.75 4.13 4.64 2gjhA7 VAL 44 HB 0.10 0.02 -0.11 -0.04 2.12 2.08 2gjhA7 VAL 44 HG13 0.11 -0.01 -0.22 -0.04 0.97 0.81 2gjhA7 VAL 44 HG23 0.05 0.03 0.09 -0.04 0.95 1.07 2gjhA7 THR 45 H 0.09 0.43 0.17 -0.55 8.28 8.42 2gjhA7 THR 45 HA 0.05 0.18 1.14 -0.75 4.39 5.00 2gjhA7 THR 45 HB 0.02 0.03 0.10 -0.04 4.32 4.44 2gjhA7 THR 45 HG23 0.02 0.01 -0.35 -0.04 1.22 0.86 2gjhA7 VAL 46 H 0.06 0.70 0.35 -0.55 8.24 8.80 2gjhA7 VAL 46 HA 0.02 0.08 0.75 -0.75 4.13 4.22 2gjhA7 VAL 46 HB 0.10 -0.06 0.04 -0.04 2.12 2.17 2gjhA7 VAL 46 HG13 0.19 -0.00 0.08 -0.04 0.97 1.19 2gjhA7 VAL 46 HG23 -0.00 0.01 -0.17 -0.04 0.95 0.74 2gjhA7 GLU 47 H -0.06 0.49 0.30 -0.55 8.60 8.79 2gjhA7 GLU 47 HA -0.09 0.21 1.14 -0.75 4.29 4.80 2gjhA7 GLU 47 HB2 -0.04 0.14 0.24 -0.04 2.09 2.39 2gjhA7 GLU 47 HB3 -0.05 -0.01 0.01 -0.04 1.99 1.91 2gjhA7 GLU 47 HG2 -0.02 0.00 -0.06 -0.04 2.34 2.22 2gjhA7 GLU 47 HG3 -0.02 -0.01 -0.31 -0.04 2.34 1.97 2gjhA7 GLY 48 H -0.21 0.82 0.40 -0.55 8.43 8.89 2gjhA7 GLY 48 HA2 -0.16 0.22 1.00 -0.51 4.01 4.56 2gjhA7 GLY 48 HA3 -0.47 0.02 0.32 -0.51 4.01 3.36 2gjhA7 GLN 49 H -0.01 0.38 0.18 -0.55 8.47 8.47 2gjhA7 GLN 49 HA 0.05 0.15 1.05 -0.75 4.36 4.86 2gjhA7 GLN 49 HB2 -0.02 0.01 0.05 -0.04 2.15 2.15 2gjhA7 GLN 49 HB3 -0.01 -0.05 -0.07 -0.04 2.02 1.84 2gjhA7 GLN 49 HG2 -0.04 0.04 -0.21 -0.04 2.40 2.15 2gjhA7 GLN 49 HG3 -0.02 -0.05 -0.06 -0.04 2.39 2.22 2gjhA7 GLN 49 HE21 -0.02 0.17 0.09 -0.04 6.97 7.17 2gjhA7 GLN 49 HE22 -0.02 -0.10 -0.02 -0.04 7.69 7.51 2gjhA7 LEU 50 H -0.08 0.24 0.20 -0.55 8.37 8.18 2gjhA7 LEU 50 HA -0.41 0.28 0.96 -0.75 4.35 4.42 2gjhA7 LEU 50 HB2 -0.73 0.04 -0.03 -0.04 1.64 0.88 2gjhA7 LEU 50 HB3 -0.20 -0.03 0.03 -0.04 1.64 1.40 2gjhA7 LEU 50 HG -0.24 -0.14 -0.03 -0.04 1.64 1.19 2gjhA7 LEU 50 HD13 -0.82 0.05 -0.07 -0.04 0.93 0.05 2gjhA7 LEU 50 HD23 -0.12 -0.01 -0.04 -0.04 0.89 0.69 2gjhA7 GLU 51 H -0.17 0.10 0.22 -0.55 8.60 8.21 2gjhA7 GLU 51 HA -0.06 0.18 0.96 -0.75 4.29 4.61 2gjhA7 GLU 51 HB2 -0.04 -0.01 0.05 -0.04 2.09 2.05 2gjhA7 GLU 51 HB3 -0.05 0.01 -0.06 -0.04 1.99 1.85 2gjhA7 GLU 51 HG2 -0.07 -0.14 0.22 -0.04 2.34 2.31 2gjhA7 GLU 51 HG3 -0.03 0.14 0.00 -0.04 2.34 2.41 2gjhA7 GLY 52 H -0.09 -0.03 0.18 -0.55 8.43 7.95 2gjhA7 GLY 52 HA2 -0.04 0.05 0.33 -0.51 4.01 3.83 2gjhA7 GLY 52 HA3 -0.03 0.17 0.66 -0.51 4.01 4.30 2gjhA7 GLY 53 H -0.01 0.13 0.14 -0.55 8.43 8.14 2gjhA7 GLY 53 HA2 -0.00 0.01 0.36 -0.51 4.01 3.87 2gjhA7 GLY 53 HA3 -0.01 0.14 0.75 -0.51 4.01 4.38 2gjhA7 SER 54 H 0.00 0.29 0.18 -0.55 8.46 8.39 2gjhA7 SER 54 HA 0.01 0.11 0.60 -0.75 4.49 4.46 2gjhA7 SER 54 HB2 0.01 -0.04 -0.00 -0.04 3.95 3.88 2gjhA7 SER 54 HB3 0.02 0.03 0.01 -0.04 3.93 3.94 2gjhA7 LEU 55 H 0.03 0.19 0.05 -0.55 8.37 8.10 2gjhA7 LEU 55 HA 0.04 0.13 0.84 -0.75 4.35 4.60 2gjhA7 LEU 55 HB2 0.05 -0.01 0.22 -0.04 1.64 1.85 2gjhA7 LEU 55 HB3 0.08 0.08 0.18 -0.04 1.64 1.95 2gjhA7 LEU 55 HG 0.05 -0.01 0.07 -0.04 1.64 1.71 2gjhA7 LEU 55 HD13 0.04 0.01 0.02 -0.04 0.93 0.96 2gjhA7 LEU 55 HD23 0.01 0.02 -0.16 -0.04 0.89 0.72 2gjhA7 GLU 56 H 0.03 0.22 -0.01 -0.55 8.60 8.30 2gjhA7 GLU 56 HA 0.07 0.08 0.30 -0.75 4.29 3.98 2gjhA7 GLU 56 HB2 0.04 -0.02 0.11 -0.04 2.09 2.18 2gjhA7 GLU 56 HB3 0.03 0.02 0.07 -0.04 1.99 2.06 2gjhA7 GLU 56 HG2 0.01 -0.02 -0.12 -0.04 2.34 2.17 2gjhA7 GLU 56 HG3 0.01 -0.04 -0.12 -0.04 2.34 2.15 2gjhA7 HIS 57 H 0.10 0.19 -0.01 -0.55 8.41 8.14 2gjhA7 HIS 57 HA 0.05 -0.03 0.39 -0.75 4.63 4.29 2gjhA7 HIS 57 HB2 0.03 0.17 -0.42 -0.04 3.26 3.00 2gjhA7 HIS 57 HB3 0.04 -0.05 0.08 -0.04 3.20 3.23 2gjhA7 HIS 57 HD2 0.02 0.15 0.08 -0.04 6.97 7.18 2gjhA7 HIS 57 HE1 -0.01 -0.03 -0.01 -0.04 7.75 7.65 2gjhA7 HIS 58 H 0.01 0.10 0.02 -0.55 8.41 8.00 2gjhA7 HIS 58 HA -0.01 0.05 0.20 -0.75 4.63 4.12 2gjhA7 HIS 58 HB2 0.09 -0.03 -0.33 -0.04 3.26 2.95 2gjhA7 HIS 58 HB3 0.06 0.12 0.15 -0.04 3.20 3.48 2gjhA7 HIS 58 HD2 -0.01 -0.02 0.02 -0.04 6.97 6.92 2gjhA7 HIS 58 HE1 0.01 0.00 0.01 -0.04 7.75 7.73