============================================================================= 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 21.724 -9.969 -9.353 -99.200 -91.000 PHE 26 1.000 11.803 -1.955 -4.452 -99.200 -91.000 TYR 31 0.840 7.142 0.911 -4.351 -99.200 -91.000 TRP 38 1.040 24.547 -7.150 6.008 -99.200 -91.000 TRP6 38 1.020 25.806 -8.433 7.536 -99.200 -91.000 HIS 56 0.900 12.289 18.166 -8.558 -99.200 -91.000 HIS 57 0.900 16.646 15.793 -15.427 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gjhA19 GLU 2 H 0.02 0.11 0.09 -0.55 8.60 8.27 2gjhA19 GLU 2 HA 0.06 -0.02 0.13 -0.75 4.29 3.70 2gjhA19 GLU 2 HB2 0.03 -0.02 0.11 -0.04 2.09 2.16 2gjhA19 GLU 2 HB3 0.01 -0.02 0.07 -0.04 1.99 2.00 2gjhA19 GLU 2 HG2 -0.01 -0.04 -0.02 -0.04 2.34 2.23 2gjhA19 GLU 2 HG3 -0.04 -0.12 0.11 -0.04 2.34 2.25 2gjhA19 ARG 3 H 0.04 0.12 0.13 -0.55 8.46 8.20 2gjhA19 ARG 3 HA 0.08 0.18 0.86 -0.75 4.34 4.71 2gjhA19 ARG 3 HB2 0.02 -0.00 0.09 -0.04 1.90 1.97 2gjhA19 ARG 3 HB3 0.03 -0.06 0.12 -0.04 1.80 1.85 2gjhA19 ARG 3 HG2 0.01 0.19 0.10 -0.04 1.67 1.94 2gjhA19 ARG 3 HG3 0.00 -0.03 -0.01 -0.04 1.67 1.58 2gjhA19 ARG 3 HD2 0.03 -0.05 -0.59 -0.04 3.22 2.57 2gjhA19 ARG 3 HD3 0.00 -0.01 -0.22 -0.04 3.22 2.95 2gjhA19 VAL 4 H 0.09 0.48 0.23 -0.55 8.24 8.50 2gjhA19 VAL 4 HA 0.08 0.15 0.96 -0.75 4.13 4.57 2gjhA19 VAL 4 HB 0.10 -0.02 0.04 -0.04 2.12 2.19 2gjhA19 VAL 4 HG13 0.23 -0.01 -0.18 -0.04 0.97 0.98 2gjhA19 VAL 4 HG23 0.14 0.02 -0.27 -0.04 0.95 0.80 2gjhA19 ARG 5 H 0.06 0.22 0.15 -0.55 8.46 8.34 2gjhA19 ARG 5 HA 0.00 0.40 1.15 -0.75 4.34 5.14 2gjhA19 ARG 5 HB2 0.00 0.01 -0.06 -0.04 1.90 1.81 2gjhA19 ARG 5 HB3 0.02 -0.03 0.09 -0.04 1.80 1.83 2gjhA19 ARG 5 HG2 0.02 -0.07 -0.35 -0.04 1.67 1.22 2gjhA19 ARG 5 HG3 0.01 0.11 -0.08 -0.04 1.67 1.66 2gjhA19 ARG 5 HD2 -0.00 0.01 -0.10 -0.04 3.22 3.08 2gjhA19 ARG 5 HD3 0.00 -0.01 -0.06 -0.04 3.22 3.11 2gjhA19 ILE 6 H 0.07 0.58 0.31 -0.55 8.25 8.66 2gjhA19 ILE 6 HA 0.05 0.18 1.01 -0.75 4.18 4.66 2gjhA19 ILE 6 HB 0.16 -0.05 0.07 -0.04 1.89 2.03 2gjhA19 ILE 6 HG12 0.07 0.08 -0.14 -0.04 1.49 1.46 2gjhA19 ILE 6 HG13 0.27 -0.05 -0.39 -0.04 1.21 0.99 2gjhA19 ILE 6 HG23 0.02 -0.00 -0.09 -0.04 0.93 0.81 2gjhA19 ILE 6 HD13 -0.03 0.00 -0.10 -0.04 0.88 0.72 2gjhA19 SER 7 H 0.01 0.22 0.18 -0.55 8.46 8.33 2gjhA19 SER 7 HA 0.03 0.26 1.20 -0.75 4.49 5.23 2gjhA19 SER 7 HB2 0.01 0.00 -0.10 -0.04 3.95 3.82 2gjhA19 SER 7 HB3 0.02 0.04 -0.02 -0.04 3.93 3.92 2gjhA19 ILE 8 H 0.02 0.81 0.36 -0.55 8.25 8.89 2gjhA19 ILE 8 HA -0.08 0.17 0.95 -0.75 4.18 4.47 2gjhA19 ILE 8 HB 0.01 -0.07 0.14 -0.04 1.89 1.93 2gjhA19 ILE 8 HG12 -0.16 0.04 -0.12 -0.04 1.49 1.22 2gjhA19 ILE 8 HG13 -0.01 -0.02 -0.33 -0.04 1.21 0.81 2gjhA19 ILE 8 HG23 -0.21 -0.03 -0.10 -0.04 0.93 0.55 2gjhA19 ILE 8 HD13 0.08 -0.00 -0.10 -0.04 0.88 0.82 2gjhA19 THR 9 H -0.07 0.19 0.09 -0.55 8.28 7.94 2gjhA19 THR 9 HA 0.00 0.21 0.89 -0.75 4.39 4.74 2gjhA19 THR 9 HB -0.03 -0.01 0.25 -0.04 4.32 4.49 2gjhA19 THR 9 HG23 0.00 0.02 0.01 -0.04 1.22 1.21 2gjhA19 ALA 10 H 0.01 0.24 -0.06 -0.55 8.40 8.04 2gjhA19 ALA 10 HA 0.02 0.17 0.80 -0.75 4.34 4.57 2gjhA19 ALA 10 HB3 0.07 0.00 -0.04 -0.04 1.41 1.40 2gjhA19 ARG 11 H 0.04 0.03 0.16 -0.55 8.46 8.13 2gjhA19 ARG 11 HA 0.02 0.20 0.61 -0.75 4.34 4.42 2gjhA19 ARG 11 HB2 0.02 -0.17 0.21 -0.04 1.90 1.92 2gjhA19 ARG 11 HB3 0.01 0.06 0.09 -0.04 1.80 1.92 2gjhA19 ARG 11 HG2 0.01 0.06 0.06 -0.04 1.67 1.76 2gjhA19 ARG 11 HG3 0.02 0.04 0.04 -0.04 1.67 1.73 2gjhA19 ARG 11 HD2 0.04 0.05 0.10 -0.04 3.22 3.37 2gjhA19 ARG 11 HD3 0.03 -0.15 0.16 -0.04 3.22 3.23 2gjhA19 THR 12 H 0.02 0.00 0.16 -0.55 8.28 7.91 2gjhA19 THR 12 HA -0.01 0.32 0.80 -0.75 4.39 4.74 2gjhA19 THR 12 HB -0.01 0.14 0.09 -0.04 4.32 4.50 2gjhA19 THR 12 HG23 0.00 -0.02 0.06 -0.04 1.22 1.21 2gjhA19 LYS 13 H -0.06 0.26 0.16 -0.55 8.42 8.22 2gjhA19 LYS 13 HA -0.04 0.12 0.36 -0.75 4.32 4.01 2gjhA19 LYS 13 HB2 -0.15 0.04 0.01 -0.04 1.87 1.72 2gjhA19 LYS 13 HB3 -0.19 0.10 0.07 -0.04 1.79 1.73 2gjhA19 LYS 13 HG2 -0.09 -0.17 0.14 -0.04 1.46 1.31 2gjhA19 LYS 13 HG3 -0.11 0.05 -0.10 -0.04 1.46 1.26 2gjhA19 LYS 13 HD2 -0.23 0.04 -0.01 -0.04 1.69 1.45 2gjhA19 LYS 13 HD3 -0.21 0.04 0.04 -0.04 1.68 1.51 2gjhA19 LYS 13 HE2 -0.09 -0.03 0.04 -0.04 2.99 2.87 2gjhA19 LYS 13 HE3 -0.10 0.01 0.00 -0.04 2.99 2.86 2gjhA19 LYS 14 H -0.03 0.08 -0.20 -0.55 8.42 7.71 2gjhA19 LYS 14 HA -0.03 0.13 0.36 -0.75 4.32 4.03 2gjhA19 LYS 14 HB2 -0.03 -0.04 0.09 -0.04 1.87 1.85 2gjhA19 LYS 14 HB3 -0.02 0.06 -0.08 -0.04 1.79 1.72 2gjhA19 LYS 14 HG2 -0.03 0.06 -0.00 -0.04 1.46 1.44 2gjhA19 LYS 14 HG3 -0.03 0.02 0.05 -0.04 1.46 1.46 2gjhA19 LYS 14 HD2 -0.03 -0.02 0.02 -0.04 1.69 1.62 2gjhA19 LYS 14 HD3 -0.03 0.07 0.00 -0.04 1.68 1.68 2gjhA19 LYS 14 HE2 -0.04 -0.01 -0.05 -0.04 2.99 2.84 2gjhA19 LYS 14 HE3 -0.05 -0.06 -0.01 -0.04 2.99 2.83 2gjhA19 GLU 15 H 0.02 0.09 -0.32 -0.55 8.60 7.84 2gjhA19 GLU 15 HA 0.01 0.13 0.42 -0.75 4.29 4.10 2gjhA19 GLU 15 HB2 0.06 -0.05 0.15 -0.04 2.09 2.21 2gjhA19 GLU 15 HB3 0.16 0.04 -0.03 -0.04 1.99 2.12 2gjhA19 GLU 15 HG2 0.05 0.05 0.05 -0.04 2.34 2.45 2gjhA19 GLU 15 HG3 0.05 -0.02 0.06 -0.04 2.34 2.39 2gjhA19 ALA 16 H 0.08 0.35 -0.13 -0.55 8.40 8.15 2gjhA19 ALA 16 HA 0.25 0.05 0.36 -0.75 4.34 4.24 2gjhA19 ALA 16 HB3 0.08 0.04 0.01 -0.04 1.41 1.49 2gjhA19 GLU 17 H 0.04 0.60 -0.30 -0.55 8.60 8.39 2gjhA19 GLU 17 HA 0.05 0.00 0.39 -0.75 4.29 3.97 2gjhA19 GLU 17 HB2 -0.01 0.10 0.16 -0.04 2.09 2.29 2gjhA19 GLU 17 HB3 -0.01 -0.01 -0.04 -0.04 1.99 1.89 2gjhA19 GLU 17 HG2 -0.00 -0.08 -0.00 -0.04 2.34 2.21 2gjhA19 GLU 17 HG3 -0.04 -0.03 -0.10 -0.04 2.34 2.13 2gjhA19 LYS 18 H -0.02 0.43 -0.27 -0.55 8.42 8.02 2gjhA19 LYS 18 HA -0.08 0.03 0.39 -0.75 4.32 3.91 2gjhA19 LYS 18 HB2 -0.26 0.18 0.18 -0.04 1.87 1.93 2gjhA19 LYS 18 HB3 -0.29 -0.04 0.04 -0.04 1.79 1.46 2gjhA19 LYS 18 HG2 -0.07 0.10 0.12 -0.04 1.46 1.57 2gjhA19 LYS 18 HG3 -0.11 -0.07 0.03 -0.04 1.46 1.27 2gjhA19 LYS 18 HD2 -0.11 -0.01 0.02 -0.04 1.69 1.55 2gjhA19 LYS 18 HD3 -0.09 -0.02 0.05 -0.04 1.68 1.58 2gjhA19 LYS 18 HE2 -0.05 -0.01 -0.01 -0.04 2.99 2.89 2gjhA19 LYS 18 HE3 -0.05 -0.02 -0.01 -0.04 2.99 2.87 2gjhA19 PHE 19 H 0.09 0.31 -0.40 -0.55 8.34 7.78 2gjhA19 PHE 19 HA 0.01 0.09 0.57 -0.75 4.62 4.53 2gjhA19 PHE 19 HB2 0.02 0.10 0.13 -0.04 3.15 3.35 2gjhA19 PHE 19 HB3 0.01 -0.03 -0.03 -0.04 3.06 2.97 2gjhA19 PHE 19 HD2 0.00 0.04 -0.05 -0.04 7.28 7.23 2gjhA19 PHE 19 HE2 -0.00 -0.03 -0.05 -0.04 7.38 7.26 2gjhA19 PHE 19 HZ -0.00 0.00 -0.03 -0.04 7.32 7.25 2gjhA19 ALA 20 H 0.15 0.57 -0.02 -0.55 8.40 8.55 2gjhA19 ALA 20 HA 0.13 0.00 0.33 -0.75 4.34 4.05 2gjhA19 ALA 20 HB3 0.09 0.04 0.03 -0.04 1.41 1.54 2gjhA19 ALA 21 H 0.05 0.55 -0.23 -0.55 8.40 8.22 2gjhA19 ALA 21 HA 0.04 0.02 0.33 -0.75 4.34 3.98 2gjhA19 ALA 21 HB3 0.01 0.05 0.04 -0.04 1.41 1.46 2gjhA19 ILE 22 H 0.03 0.28 -0.33 -0.55 8.25 7.69 2gjhA19 ILE 22 HA 0.02 0.04 0.45 -0.75 4.18 3.94 2gjhA19 ILE 22 HB 0.06 0.11 0.15 -0.04 1.89 2.18 2gjhA19 ILE 22 HG12 -0.01 -0.03 0.04 -0.04 1.49 1.45 2gjhA19 ILE 22 HG13 -0.02 -0.04 0.07 -0.04 1.21 1.19 2gjhA19 ILE 22 HG23 0.02 -0.02 -0.04 -0.04 0.93 0.84 2gjhA19 ILE 22 HD13 -0.06 0.04 0.07 -0.04 0.88 0.89 2gjhA19 LEU 23 H 0.09 0.63 -0.05 -0.55 8.37 8.49 2gjhA19 LEU 23 HA -0.03 -0.01 0.33 -0.75 4.35 3.89 2gjhA19 LEU 23 HB2 0.13 0.12 0.13 -0.04 1.64 1.97 2gjhA19 LEU 23 HB3 0.23 -0.01 -0.10 -0.04 1.64 1.72 2gjhA19 LEU 23 HG 0.12 -0.03 -0.08 -0.04 1.64 1.61 2gjhA19 LEU 23 HD13 -0.11 -0.01 -0.03 -0.04 0.93 0.73 2gjhA19 LEU 23 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.82 2gjhA19 ILE 24 H 0.11 0.62 -0.35 -0.55 8.25 8.08 2gjhA19 ILE 24 HA 0.21 -0.00 0.35 -0.75 4.18 3.98 2gjhA19 ILE 24 HB 0.08 0.21 0.12 -0.04 1.89 2.26 2gjhA19 ILE 24 HG12 0.08 -0.07 -0.03 -0.04 1.49 1.43 2gjhA19 ILE 24 HG13 0.12 0.07 0.01 -0.04 1.21 1.37 2gjhA19 ILE 24 HG23 0.08 -0.03 -0.04 -0.04 0.93 0.90 2gjhA19 ILE 24 HD13 0.06 -0.04 -0.21 -0.04 0.88 0.65 2gjhA19 LYS 25 H 0.06 0.42 -0.16 -0.55 8.42 8.19 2gjhA19 LYS 25 HA 0.06 0.02 0.45 -0.75 4.32 4.09 2gjhA19 LYS 25 HB2 0.02 0.12 0.17 -0.04 1.87 2.14 2gjhA19 LYS 25 HB3 0.03 -0.04 0.06 -0.04 1.79 1.80 2gjhA19 LYS 25 HG2 0.04 0.05 0.13 -0.04 1.46 1.64 2gjhA19 LYS 25 HG3 0.02 -0.03 0.06 -0.04 1.46 1.48 2gjhA19 LYS 25 HD2 0.03 -0.01 0.01 -0.04 1.69 1.67 2gjhA19 LYS 25 HD3 0.03 -0.01 0.02 -0.04 1.68 1.68 2gjhA19 LYS 25 HE2 0.05 -0.01 0.06 -0.04 2.99 3.04 2gjhA19 LYS 25 HE3 0.05 -0.03 -0.04 -0.04 2.99 2.93 2gjhA19 VAL 26 H 0.01 0.56 -0.13 -0.55 8.24 8.12 2gjhA19 VAL 26 HA -0.03 0.03 0.39 -0.75 4.13 3.77 2gjhA19 VAL 26 HB -0.25 0.08 0.05 -0.04 2.12 1.97 2gjhA19 VAL 26 HG13 -0.18 -0.01 -0.05 -0.04 0.97 0.69 2gjhA19 VAL 26 HG23 -0.05 -0.02 -0.07 -0.04 0.95 0.76 2gjhA19 PHE 27 H 0.07 0.60 -0.20 -0.55 8.34 8.26 2gjhA19 PHE 27 HA -0.06 0.05 0.39 -0.75 4.62 4.26 2gjhA19 PHE 27 HB2 0.02 0.12 0.10 -0.04 3.15 3.35 2gjhA19 PHE 27 HB3 0.09 0.08 -0.18 -0.04 3.06 3.01 2gjhA19 PHE 27 HD2 -0.25 -0.00 -0.13 -0.04 7.28 6.85 2gjhA19 PHE 27 HE2 -0.27 -0.04 -0.12 -0.04 7.38 6.91 2gjhA19 PHE 27 HZ -0.10 -0.05 -0.22 -0.04 7.32 6.91 2gjhA19 ALA 28 H 0.19 0.65 -0.15 -0.55 8.40 8.53 2gjhA19 ALA 28 HA 0.15 -0.05 0.30 -0.75 4.34 3.99 2gjhA19 ALA 28 HB3 0.09 0.08 0.10 -0.04 1.41 1.64 2gjhA19 GLU 29 H 0.09 0.56 -0.19 -0.55 8.60 8.52 2gjhA19 GLU 29 HA 0.07 0.03 0.46 -0.75 4.29 4.09 2gjhA19 GLU 29 HB2 0.04 -0.07 0.12 -0.04 2.09 2.13 2gjhA19 GLU 29 HB3 0.04 0.12 0.15 -0.04 1.99 2.26 2gjhA19 GLU 29 HG2 0.01 -0.08 0.03 -0.04 2.34 2.26 2gjhA19 GLU 29 HG3 0.03 0.27 -0.10 -0.04 2.34 2.51 2gjhA19 LEU 30 H 0.16 0.20 -0.75 -0.55 8.37 7.42 2gjhA19 LEU 30 HA 0.13 0.11 0.71 -0.75 4.35 4.54 2gjhA19 LEU 30 HB2 0.17 0.10 0.18 -0.04 1.64 2.05 2gjhA19 LEU 30 HB3 0.41 -0.07 0.12 -0.04 1.64 2.06 2gjhA19 LEU 30 HG 0.02 -0.01 -0.06 -0.04 1.64 1.55 2gjhA19 LEU 30 HD13 -0.21 -0.02 -0.07 -0.04 0.93 0.59 2gjhA19 LEU 30 HD23 0.08 -0.02 0.03 -0.04 0.89 0.93 2gjhA19 GLY 31 H 0.16 0.36 -0.42 -0.55 8.43 7.99 2gjhA19 GLY 31 HA2 0.06 0.08 0.40 -0.51 4.01 4.04 2gjhA19 GLY 31 HA3 0.01 0.15 0.62 -0.51 4.01 4.29 2gjhA19 TYR 32 H 0.43 0.57 -0.11 -0.55 8.29 8.62 2gjhA19 TYR 32 HA 0.04 0.42 0.70 -0.75 4.56 4.96 2gjhA19 TYR 32 HB2 0.36 -0.02 0.00 -0.04 3.06 3.36 2gjhA19 TYR 32 HB3 -0.05 -0.14 0.05 -0.04 2.98 2.80 2gjhA19 TYR 32 HD2 0.08 -0.07 -0.36 -0.04 7.15 6.76 2gjhA19 TYR 32 HE2 0.09 0.06 -0.08 -0.04 6.85 6.87 2gjhA19 ASN 33 H 0.09 0.09 -0.63 -0.55 8.53 7.54 2gjhA19 ASN 33 HA 0.09 -0.07 0.26 -0.75 4.76 4.29 2gjhA19 ASN 33 HB2 0.04 -0.04 0.01 -0.04 2.88 2.85 2gjhA19 ASN 33 HB3 0.06 0.03 0.11 -0.04 2.79 2.95 2gjhA19 ASN 33 HD21 0.01 0.01 -0.20 -0.04 7.03 6.81 2gjhA19 ASN 33 HD22 -0.01 0.01 -0.04 -0.04 7.74 7.66 2gjhA19 ASP 34 H 0.04 0.03 0.16 -0.55 8.40 8.08 2gjhA19 ASP 34 HA 0.01 -0.03 0.38 -0.75 4.63 4.25 2gjhA19 ASP 34 HB2 0.00 -0.07 -0.33 -0.04 2.71 2.27 2gjhA19 ASP 34 HB3 -0.01 0.14 0.35 -0.04 2.70 3.14 2gjhA19 ILE 35 H 0.02 -0.04 0.11 -0.55 8.25 7.78 2gjhA19 ILE 35 HA -0.08 0.31 0.81 -0.75 4.18 4.47 2gjhA19 ILE 35 HB 0.01 -0.06 0.05 -0.04 1.89 1.84 2gjhA19 ILE 35 HG12 -0.29 -0.10 -0.21 -0.04 1.49 0.84 2gjhA19 ILE 35 HG13 -0.28 0.19 -0.38 -0.04 1.21 0.69 2gjhA19 ILE 35 HG23 0.02 -0.04 -0.30 -0.04 0.93 0.56 2gjhA19 ILE 35 HD13 -0.47 0.01 -0.09 -0.04 0.88 0.29 2gjhA19 ASN 36 H -0.06 0.80 0.38 -0.55 8.53 9.10 2gjhA19 ASN 36 HA 0.00 0.13 1.01 -0.75 4.76 5.15 2gjhA19 ASN 36 HB2 -0.03 0.08 0.18 -0.04 2.88 3.06 2gjhA19 ASN 36 HB3 -0.02 -0.01 -0.03 -0.04 2.79 2.69 2gjhA19 ASN 36 HD21 -0.01 -0.01 -0.01 -0.04 7.03 6.95 2gjhA19 ASN 36 HD22 -0.01 -0.02 -0.02 -0.04 7.74 7.65 2gjhA19 VAL 37 H 0.04 0.18 0.17 -0.55 8.24 8.08 2gjhA19 VAL 37 HA 0.04 0.32 1.07 -0.75 4.13 4.81 2gjhA19 VAL 37 HB 0.07 -0.02 -0.02 -0.04 2.12 2.12 2gjhA19 VAL 37 HG13 0.12 -0.01 0.02 -0.04 0.97 1.06 2gjhA19 VAL 37 HG23 0.13 -0.01 -0.11 -0.04 0.95 0.92 2gjhA19 THR 38 H 0.05 0.77 0.35 -0.55 8.28 8.90 2gjhA19 THR 38 HA -0.07 0.13 0.92 -0.75 4.39 4.62 2gjhA19 THR 38 HB -0.13 0.02 -0.03 -0.04 4.32 4.14 2gjhA19 THR 38 HG23 -0.06 -0.01 -0.31 -0.04 1.22 0.81 2gjhA19 TRP 39 H -0.23 0.19 0.12 -0.55 7.97 7.49 2gjhA19 TRP 39 HA 0.01 0.25 0.89 -0.75 4.62 5.01 2gjhA19 TRP 39 HB2 0.01 -0.01 -0.17 -0.04 3.23 3.03 2gjhA19 TRP 39 HB3 0.01 -0.04 -0.06 -0.04 3.23 3.10 2gjhA19 TRP 39 HD1 0.01 0.01 -0.01 -0.04 7.22 7.19 2gjhA19 TRP 39 HE1 0.01 0.04 0.02 -0.04 10.20 10.22 2gjhA19 TRP 39 HE3 0.01 -0.06 -0.35 -0.04 7.59 7.14 2gjhA19 TRP 39 HZ2 0.01 0.02 0.01 -0.04 7.44 7.44 2gjhA19 TRP 39 HZ3 0.01 -0.00 -0.01 -0.04 7.13 7.08 2gjhA19 TRP 39 HH2 0.00 0.02 0.01 -0.04 7.19 7.18 2gjhA19 ASP 40 H 0.18 0.50 0.15 -0.55 8.40 8.68 2gjhA19 ASP 40 HA -0.04 0.15 0.86 -0.75 4.63 4.85 2gjhA19 ASP 40 HB2 -0.08 0.06 -0.16 -0.04 2.71 2.49 2gjhA19 ASP 40 HB3 0.01 0.02 0.18 -0.04 2.70 2.86 2gjhA19 GLY 41 H 0.29 0.22 -0.00 -0.55 8.43 8.39 2gjhA19 GLY 41 HA2 0.15 0.05 0.39 -0.51 4.01 4.09 2gjhA19 GLY 41 HA3 0.10 0.14 0.68 -0.51 4.01 4.42 2gjhA19 ASP 42 H 0.10 0.32 0.16 -0.55 8.40 8.43 2gjhA19 ASP 42 HA 0.07 0.09 0.54 -0.75 4.63 4.58 2gjhA19 ASP 42 HB2 0.05 -0.08 -0.12 -0.04 2.71 2.52 2gjhA19 ASP 42 HB3 0.04 0.09 0.17 -0.04 2.70 2.96 2gjhA19 THR 43 H 0.12 0.13 -0.03 -0.55 8.28 7.95 2gjhA19 THR 43 HA 0.06 0.24 1.09 -0.75 4.39 5.02 2gjhA19 THR 43 HB 0.05 -0.01 0.05 -0.04 4.32 4.37 2gjhA19 THR 43 HG23 0.02 0.02 -0.00 -0.04 1.22 1.22 2gjhA19 VAL 44 H 0.07 0.27 0.22 -0.55 8.24 8.26 2gjhA19 VAL 44 HA 0.16 0.12 0.74 -0.75 4.13 4.40 2gjhA19 VAL 44 HB 0.11 -0.04 -0.03 -0.04 2.12 2.12 2gjhA19 VAL 44 HG13 0.08 0.01 0.03 -0.04 0.97 1.05 2gjhA19 VAL 44 HG23 0.13 0.02 -0.16 -0.04 0.95 0.90 2gjhA19 THR 45 H 0.10 0.33 0.19 -0.55 8.28 8.35 2gjhA19 THR 45 HA 0.05 0.25 1.15 -0.75 4.39 5.08 2gjhA19 THR 45 HB 0.02 0.06 0.13 -0.04 4.32 4.49 2gjhA19 THR 45 HG23 0.02 0.01 -0.21 -0.04 1.22 0.99 2gjhA19 VAL 46 H 0.05 0.82 0.38 -0.55 8.24 8.94 2gjhA19 VAL 46 HA 0.02 0.21 1.03 -0.75 4.13 4.64 2gjhA19 VAL 46 HB 0.10 -0.06 -0.05 -0.04 2.12 2.06 2gjhA19 VAL 46 HG13 0.18 0.05 0.05 -0.04 0.97 1.21 2gjhA19 VAL 46 HG23 0.01 0.01 -0.21 -0.04 0.95 0.72 2gjhA19 GLU 47 H -0.05 0.67 0.33 -0.55 8.60 9.00 2gjhA19 GLU 47 HA -0.10 0.23 1.16 -0.75 4.29 4.83 2gjhA19 GLU 47 HB2 -0.04 0.06 0.20 -0.04 2.09 2.27 2gjhA19 GLU 47 HB3 -0.05 0.03 0.02 -0.04 1.99 1.95 2gjhA19 GLU 47 HG2 -0.03 0.02 -0.02 -0.04 2.34 2.26 2gjhA19 GLU 47 HG3 -0.02 -0.06 -0.32 -0.04 2.34 1.89 2gjhA19 GLY 48 H -0.21 0.62 0.37 -0.55 8.43 8.67 2gjhA19 GLY 48 HA2 -0.15 0.25 0.99 -0.51 4.01 4.60 2gjhA19 GLY 48 HA3 -0.40 0.03 0.32 -0.51 4.01 3.45 2gjhA19 GLN 49 H -0.01 0.43 0.18 -0.55 8.47 8.53 2gjhA19 GLN 49 HA 0.02 0.10 0.91 -0.75 4.36 4.63 2gjhA19 GLN 49 HB2 -0.04 0.01 0.00 -0.04 2.15 2.09 2gjhA19 GLN 49 HB3 -0.02 -0.02 -0.15 -0.04 2.02 1.79 2gjhA19 GLN 49 HG2 -0.04 0.07 -0.04 -0.04 2.40 2.35 2gjhA19 GLN 49 HG3 -0.03 -0.05 -0.09 -0.04 2.39 2.18 2gjhA19 GLN 49 HE21 -0.02 0.01 0.09 -0.04 6.97 7.01 2gjhA19 GLN 49 HE22 -0.02 0.28 0.20 -0.04 7.69 8.11 2gjhA19 LEU 50 H -0.12 0.24 0.15 -0.55 8.37 8.09 2gjhA19 LEU 50 HA -0.37 0.32 0.97 -0.75 4.35 4.51 2gjhA19 LEU 50 HB2 -0.84 0.03 -0.02 -0.04 1.64 0.77 2gjhA19 LEU 50 HB3 -0.28 -0.04 -0.03 -0.04 1.64 1.25 2gjhA19 LEU 50 HG -1.46 0.06 -0.23 -0.04 1.64 -0.03 2gjhA19 LEU 50 HD13 -0.14 0.01 -0.04 -0.04 0.93 0.72 2gjhA19 LEU 50 HD23 -0.21 0.06 0.00 -0.04 0.89 0.70 2gjhA19 GLU 51 H -0.15 0.18 0.19 -0.55 8.60 8.28 2gjhA19 GLU 51 HA -0.06 0.19 0.95 -0.75 4.29 4.62 2gjhA19 GLU 51 HB2 -0.04 -0.03 0.02 -0.04 2.09 2.00 2gjhA19 GLU 51 HB3 -0.05 0.01 -0.06 -0.04 1.99 1.85 2gjhA19 GLU 51 HG2 -0.07 0.07 0.11 -0.04 2.34 2.42 2gjhA19 GLU 51 HG3 -0.04 0.09 0.02 -0.04 2.34 2.37 2gjhA19 GLY 52 H -0.08 0.08 0.15 -0.55 8.43 8.02 2gjhA19 GLY 52 HA2 -0.04 0.03 0.33 -0.51 4.01 3.82 2gjhA19 GLY 52 HA3 -0.03 0.16 0.68 -0.51 4.01 4.32 2gjhA19 GLY 53 H -0.01 0.12 0.15 -0.55 8.43 8.15 2gjhA19 GLY 53 HA2 0.01 0.03 0.37 -0.51 4.01 3.91 2gjhA19 GLY 53 HA3 0.01 -0.02 0.51 -0.51 4.01 4.00 2gjhA19 SER 54 H 0.02 -0.05 0.27 -0.55 8.46 8.15 2gjhA19 SER 54 HA 0.03 0.17 0.55 -0.75 4.49 4.49 2gjhA19 SER 54 HB2 0.03 -0.16 -0.01 -0.04 3.95 3.78 2gjhA19 SER 54 HB3 0.05 0.04 0.04 -0.04 3.93 4.01 2gjhA19 LEU 55 H 0.04 0.00 0.24 -0.55 8.37 8.11 2gjhA19 LEU 55 HA 0.08 -0.02 0.36 -0.75 4.35 4.02 2gjhA19 LEU 55 HB2 0.02 0.00 -0.33 -0.04 1.64 1.29 2gjhA19 LEU 55 HB3 0.03 0.11 0.21 -0.04 1.64 1.95 2gjhA19 LEU 55 HG 0.00 0.04 0.03 -0.04 1.64 1.67 2gjhA19 LEU 55 HD13 0.01 -0.01 0.06 -0.04 0.93 0.96 2gjhA19 LEU 55 HD23 0.03 -0.02 0.05 -0.04 0.89 0.90 2gjhA19 GLU 56 H 0.06 -0.06 -0.41 -0.55 8.60 7.65 2gjhA19 GLU 56 HA 0.08 0.12 0.35 -0.75 4.29 4.08 2gjhA19 GLU 56 HB2 0.06 0.03 0.06 -0.04 2.09 2.20 2gjhA19 GLU 56 HB3 0.05 0.00 0.06 -0.04 1.99 2.06 2gjhA19 GLU 56 HG2 0.04 -0.29 0.05 -0.04 2.34 2.09 2gjhA19 GLU 56 HG3 0.04 0.32 -0.19 -0.04 2.34 2.46 2gjhA19 HIS 57 H 0.12 -0.12 -0.23 -0.55 8.41 7.64 2gjhA19 HIS 57 HA 0.05 -0.05 0.24 -0.75 4.63 4.11 2gjhA19 HIS 57 HB2 0.03 0.14 -0.37 -0.04 3.26 3.02 2gjhA19 HIS 57 HB3 0.05 0.13 0.04 -0.04 3.20 3.38 2gjhA19 HIS 57 HD2 0.04 -0.02 0.06 -0.04 6.97 7.01 2gjhA19 HIS 57 HE1 0.02 0.00 0.01 -0.04 7.75 7.74 2gjhA19 HIS 58 H 0.12 0.04 0.06 -0.55 8.41 8.09 2gjhA19 HIS 58 HA 0.03 0.27 0.57 -0.75 4.63 4.75 2gjhA19 HIS 58 HB2 -0.06 -0.01 -0.27 -0.04 3.26 2.89 2gjhA19 HIS 58 HB3 -0.04 -0.01 0.03 -0.04 3.20 3.14 2gjhA19 HIS 58 HD2 0.01 0.08 0.07 -0.04 6.97 7.09 2gjhA19 HIS 58 HE1 -0.00 -0.01 0.00 -0.04 7.75 7.69