============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. HIS 1 0.900 -8.617 16.870 15.083 -99.200 -91.000 TYR 7 0.840 -2.363 8.517 5.743 -99.200 -91.000 TYR 16 0.840 4.477 -3.660 -2.100 -99.200 -91.000 HIS 18 0.900 -5.173 -5.281 -6.948 -99.200 -91.000 TYR 19 0.840 3.322 -3.470 -7.829 -99.200 -91.000 TYR 26 0.840 -3.947 -14.668 -7.226 -99.200 -91.000 TRP 28 1.040 -5.478 -11.262 -2.908 -99.200 -91.000 TRP6 28 1.020 -4.596 -9.324 -1.892 -99.200 -91.000 HIS 51 0.900 -2.451 3.831 -1.143 -99.200 -91.000 PHE 61 1.000 15.945 -1.665 -0.374 -99.200 -91.000 TYR 65 0.840 19.555 -3.467 -1.556 -99.200 -91.000 PHE 69 1.000 14.489 -7.849 1.652 -99.200 -91.000 HIS 77 0.900 11.613 -27.041 3.843 -99.200 -91.000 PHE 81 1.000 2.383 -27.012 11.619 -99.200 -91.000 PHE 87 1.000 5.342 -12.075 8.940 -99.200 -91.000 PHE 95 1.000 11.509 -3.363 9.915 -99.200 -91.000 TRP 101 1.040 11.010 7.399 6.243 -99.200 -91.000 TRP6 101 1.020 8.771 6.876 6.777 -99.200 -91.000 PHE 107 1.000 6.747 -5.659 6.759 -99.200 -91.000 PHE 108 1.000 4.657 -1.862 3.479 -99.200 -91.000 PHE 110 1.000 9.431 -11.387 4.492 -99.200 -91.000 TRP 133 1.040 -0.065 -13.944 9.072 -99.200 -91.000 TRP6 133 1.020 0.955 -15.609 7.749 -99.200 -91.000 TYR 137 0.840 7.669 -6.629 12.339 -99.200 -91.000 HIS 141 0.900 6.977 -5.257 15.996 -99.200 -91.000 HIS 143 0.900 0.162 3.405 14.118 -99.200 -91.000 TRP 145 1.040 11.366 4.680 13.414 -99.200 -91.000 TRP6 145 1.020 11.225 5.882 11.389 -99.200 -91.000 TRP 152 1.040 0.827 5.217 6.899 -99.200 -91.000 TRP6 152 1.020 2.401 3.626 6.149 -99.200 -91.000 PHE 155 1.000 8.201 6.805 1.598 -99.200 -91.000 TYR 159 0.840 12.250 8.270 0.746 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gjhA1 HIS 3 H 0.11 0.20 0.16 -0.55 8.41 8.34 1gjhA1 HIS 3 HA 0.02 -0.01 0.14 -0.75 4.63 4.03 1gjhA1 HIS 3 HB2 0.02 0.02 0.04 -0.04 3.26 3.30 1gjhA1 HIS 3 HB3 0.02 -0.14 0.07 -0.04 3.20 3.10 1gjhA1 HIS 3 HD2 0.01 0.02 0.03 -0.04 6.97 6.99 1gjhA1 HIS 3 HE1 0.01 0.01 -0.00 -0.04 7.75 7.72 1gjhA1 ALA 4 H -0.01 0.19 0.00 -0.55 8.40 8.03 1gjhA1 ALA 4 HA 0.07 0.04 0.43 -0.75 4.34 4.13 1gjhA1 ALA 4 HB3 0.07 -0.00 0.01 -0.04 1.41 1.45 1gjhA1 GLY 5 H 0.03 0.13 0.12 -0.55 8.43 8.16 1gjhA1 GLY 5 HA2 0.00 0.09 0.36 -0.51 4.01 3.95 1gjhA1 GLY 5 HA3 0.02 -0.07 0.40 -0.51 4.01 3.85 1gjhA1 ARG 6 H -0.07 0.05 0.16 -0.55 8.46 8.05 1gjhA1 ARG 6 HA -0.09 0.26 0.69 -0.75 4.34 4.45 1gjhA1 ARG 6 HB2 -0.07 -0.06 -0.15 -0.04 1.90 1.58 1gjhA1 ARG 6 HB3 -0.06 0.01 0.15 -0.04 1.80 1.86 1gjhA1 ARG 6 HG2 -0.06 0.02 0.09 -0.04 1.67 1.69 1gjhA1 ARG 6 HG3 -0.10 0.09 0.11 -0.04 1.67 1.74 1gjhA1 ARG 6 HD2 -0.06 -0.05 -0.05 -0.04 3.22 3.01 1gjhA1 ARG 6 HD3 -0.04 0.02 0.01 -0.04 3.22 3.16 1gjhA1 THR 7 H -0.21 0.01 0.12 -0.55 8.28 7.65 1gjhA1 THR 7 HA -0.16 0.26 0.90 -0.75 4.39 4.63 1gjhA1 THR 7 HB -0.41 -0.02 0.03 -0.04 4.32 3.87 1gjhA1 THR 7 HG23 -0.15 0.02 -0.06 -0.04 1.22 0.99 1gjhA1 GLY 8 H -0.33 -0.06 0.15 -0.55 8.43 7.65 1gjhA1 GLY 8 HA2 -0.04 0.10 0.28 -0.51 4.01 3.84 1gjhA1 GLY 8 HA3 -0.07 0.26 0.79 -0.51 4.01 4.49 1gjhA1 TYR 9 H -0.36 -0.12 0.10 -0.55 8.29 7.36 1gjhA1 TYR 9 HA -0.04 0.04 0.32 -0.75 4.56 4.13 1gjhA1 TYR 9 HB2 0.36 0.04 0.07 -0.04 3.06 3.49 1gjhA1 TYR 9 HB3 -0.00 -0.01 0.02 -0.04 2.98 2.95 1gjhA1 TYR 9 HD2 0.07 0.08 0.04 -0.04 7.15 7.29 1gjhA1 TYR 9 HE2 0.06 0.03 0.00 -0.04 6.85 6.90 1gjhA1 ASP 10 H 0.10 0.13 0.12 -0.55 8.40 8.20 1gjhA1 ASP 10 HA 0.24 0.18 0.75 -0.75 4.63 5.05 1gjhA1 ASP 10 HB2 0.10 0.05 0.11 -0.04 2.71 2.93 1gjhA1 ASP 10 HB3 0.12 -0.19 0.10 -0.04 2.70 2.68 1gjhA1 ASN 11 H 0.33 0.30 0.12 -0.55 8.53 8.73 1gjhA1 ASN 11 HA 0.35 0.04 0.36 -0.75 4.76 4.76 1gjhA1 ASN 11 HB2 0.30 0.08 0.08 -0.04 2.88 3.30 1gjhA1 ASN 11 HB3 0.44 0.01 0.11 -0.04 2.79 3.31 1gjhA1 ASN 11 HD21 0.35 -0.03 0.09 -0.04 7.03 7.40 1gjhA1 ASN 11 HD22 0.16 0.10 0.06 -0.04 7.74 8.02 1gjhA1 ARG 12 H 0.17 0.04 -0.46 -0.55 8.46 7.66 1gjhA1 ARG 12 HA 0.16 0.17 0.46 -0.75 4.34 4.37 1gjhA1 ARG 12 HB2 0.11 0.01 0.06 -0.04 1.90 2.04 1gjhA1 ARG 12 HB3 0.09 0.01 0.00 -0.04 1.80 1.87 1gjhA1 ARG 12 HG2 0.10 0.00 0.01 -0.04 1.67 1.74 1gjhA1 ARG 12 HG3 0.09 0.04 -0.01 -0.04 1.67 1.75 1gjhA1 ARG 12 HD2 0.05 -0.02 -0.14 -0.04 3.22 3.07 1gjhA1 ARG 12 HD3 0.04 0.03 -0.06 -0.04 3.22 3.20 1gjhA1 GLU 13 H 0.11 0.14 -0.07 -0.55 8.60 8.24 1gjhA1 GLU 13 HA 0.07 0.10 0.48 -0.75 4.29 4.18 1gjhA1 GLU 13 HB2 0.07 0.01 0.13 -0.04 2.09 2.26 1gjhA1 GLU 13 HB3 0.09 -0.01 0.11 -0.04 1.99 2.14 1gjhA1 GLU 13 HG2 0.09 -0.01 -0.07 -0.04 2.34 2.30 1gjhA1 GLU 13 HG3 0.02 -0.01 0.06 -0.04 2.34 2.37 1gjhA1 ILE 14 H 0.09 0.59 -0.05 -0.55 8.25 8.33 1gjhA1 ILE 14 HA 0.16 0.05 0.37 -0.75 4.18 4.00 1gjhA1 ILE 14 HB 0.00 0.01 0.08 -0.04 1.89 1.94 1gjhA1 ILE 14 HG12 -0.66 0.04 -0.00 -0.04 1.49 0.82 1gjhA1 ILE 14 HG13 -0.44 -0.05 -0.01 -0.04 1.21 0.68 1gjhA1 ILE 14 HG23 0.03 0.01 -0.19 -0.04 0.93 0.74 1gjhA1 ILE 14 HD13 -2.01 -0.02 -0.08 -0.04 0.88 -1.27 1gjhA1 VAL 15 H 0.26 0.47 -0.18 -0.55 8.24 8.24 1gjhA1 VAL 15 HA 0.45 0.03 0.43 -0.75 4.13 4.28 1gjhA1 VAL 15 HB 0.24 0.12 0.11 -0.04 2.12 2.55 1gjhA1 VAL 15 HG13 0.21 -0.04 0.02 -0.04 0.97 1.12 1gjhA1 VAL 15 HG23 0.38 -0.03 0.01 -0.04 0.95 1.27 1gjhA1 MET 16 H 0.21 0.38 -0.32 -0.55 8.47 8.19 1gjhA1 MET 16 HA 0.50 0.01 0.38 -0.75 4.52 4.65 1gjhA1 MET 16 HB2 0.09 0.08 0.24 -0.04 2.15 2.52 1gjhA1 MET 16 HB3 -0.01 -0.05 -0.02 -0.04 2.03 1.91 1gjhA1 MET 16 HG2 0.22 -0.04 0.07 -0.04 2.63 2.84 1gjhA1 MET 16 HG3 0.07 -0.01 -0.05 -0.04 2.56 2.53 1gjhA1 MET 16 HE3 0.22 0.01 -0.02 -0.04 2.10 2.26 1gjhA1 LYS 17 H 0.15 0.62 -0.10 -0.55 8.42 8.54 1gjhA1 LYS 17 HA 0.15 0.02 0.41 -0.75 4.32 4.15 1gjhA1 LYS 17 HB2 -0.01 0.16 0.17 -0.04 1.87 2.15 1gjhA1 LYS 17 HB3 -0.01 -0.00 -0.03 -0.04 1.79 1.70 1gjhA1 LYS 17 HG2 -0.06 -0.01 0.03 -0.04 1.46 1.39 1gjhA1 LYS 17 HG3 -0.10 -0.01 0.02 -0.04 1.46 1.34 1gjhA1 LYS 17 HD2 -0.39 0.01 -0.02 -0.04 1.69 1.25 1gjhA1 LYS 17 HD3 -1.01 -0.01 -0.02 -0.04 1.68 0.60 1gjhA1 LYS 17 HE2 -0.83 -0.02 -0.01 -0.04 2.99 2.08 1gjhA1 LYS 17 HE3 -0.64 -0.01 -0.03 -0.04 2.99 2.28 1gjhA1 TYR 18 H 0.28 0.47 -0.16 -0.55 8.29 8.33 1gjhA1 TYR 18 HA 0.20 0.02 0.39 -0.75 4.56 4.41 1gjhA1 TYR 18 HB2 -0.03 -0.02 0.08 -0.04 3.06 3.05 1gjhA1 TYR 18 HB3 0.11 0.01 0.20 -0.04 2.98 3.26 1gjhA1 TYR 18 HD2 0.13 -0.05 -0.01 -0.04 7.15 7.18 1gjhA1 TYR 18 HE2 0.12 0.16 -0.07 -0.04 6.85 7.02 1gjhA1 ILE 19 H 0.24 0.68 0.04 -0.55 8.25 8.66 1gjhA1 ILE 19 HA -0.33 0.01 0.36 -0.75 4.18 3.45 1gjhA1 ILE 19 HB 0.06 0.07 0.12 -0.04 1.89 2.11 1gjhA1 ILE 19 HG12 -0.09 -0.05 0.01 -0.04 1.49 1.32 1gjhA1 ILE 19 HG13 0.17 0.11 0.14 -0.04 1.21 1.59 1gjhA1 ILE 19 HG23 -0.64 -0.03 -0.07 -0.04 0.93 0.15 1gjhA1 ILE 19 HD13 -0.09 -0.02 -0.04 -0.04 0.88 0.68 1gjhA1 HIS 20 H 0.41 0.54 -0.32 -0.55 8.41 8.50 1gjhA1 HIS 20 HA 0.47 -0.05 0.38 -0.75 4.63 4.67 1gjhA1 HIS 20 HB2 0.28 0.15 0.17 -0.04 3.26 3.83 1gjhA1 HIS 20 HB3 0.15 0.14 0.23 -0.04 3.20 3.68 1gjhA1 HIS 20 HD2 0.21 -0.06 0.07 -0.04 6.97 7.15 1gjhA1 HIS 20 HE1 -0.03 0.00 -0.03 -0.04 7.75 7.65 1gjhA1 TYR 21 H 0.17 0.53 -0.01 -0.55 8.29 8.44 1gjhA1 TYR 21 HA -0.23 -0.03 0.37 -0.75 4.56 3.91 1gjhA1 TYR 21 HB2 -0.09 -0.04 0.08 -0.04 3.06 2.96 1gjhA1 TYR 21 HB3 -0.06 0.13 0.18 -0.04 2.98 3.19 1gjhA1 TYR 21 HD2 -0.11 0.03 -0.00 -0.04 7.15 7.03 1gjhA1 TYR 21 HE2 -0.08 -0.01 -0.06 -0.04 6.85 6.66 1gjhA1 LYS 22 H -0.56 0.41 -0.44 -0.55 8.42 7.27 1gjhA1 LYS 22 HA -0.97 0.00 0.37 -0.75 4.32 2.97 1gjhA1 LYS 22 HB2 -0.72 0.03 0.15 -0.04 1.87 1.30 1gjhA1 LYS 22 HB3 -0.40 0.01 0.04 -0.04 1.79 1.40 1gjhA1 LYS 22 HG2 -0.42 -0.09 -0.01 -0.04 1.46 0.90 1gjhA1 LYS 22 HG3 -0.35 -0.00 0.04 -0.04 1.46 1.10 1gjhA1 LYS 22 HD2 -0.68 0.01 0.02 -0.04 1.69 1.00 1gjhA1 LYS 22 HD3 -1.02 0.02 -0.02 -0.04 1.68 0.62 1gjhA1 LYS 22 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 1gjhA1 LYS 22 HE3 -0.16 -0.04 -0.01 -0.04 2.99 2.74 1gjhA1 LEU 23 H -0.15 0.63 -0.20 -0.55 8.37 8.10 1gjhA1 LEU 23 HA -0.04 0.08 0.78 -0.75 4.35 4.42 1gjhA1 LEU 23 HB2 0.16 0.13 0.26 -0.04 1.64 2.15 1gjhA1 LEU 23 HB3 0.28 0.06 0.08 -0.04 1.64 2.02 1gjhA1 LEU 23 HG 0.27 -0.09 0.00 -0.04 1.64 1.79 1gjhA1 LEU 23 HD13 -0.06 -0.01 0.01 -0.04 0.93 0.83 1gjhA1 LEU 23 HD23 -0.28 0.01 -0.13 -0.04 0.89 0.45 1gjhA1 SER 24 H -0.08 0.71 0.17 -0.55 8.46 8.71 1gjhA1 SER 24 HA -0.02 -0.03 0.25 -0.75 4.49 3.93 1gjhA1 SER 24 HB2 -0.24 0.01 0.05 -0.04 3.95 3.74 1gjhA1 SER 24 HB3 -0.09 0.03 -0.08 -0.04 3.93 3.76 1gjhA1 GLN 25 H -0.09 0.34 -0.70 -0.55 8.47 7.47 1gjhA1 GLN 25 HA 0.01 -0.01 0.31 -0.75 4.36 3.91 1gjhA1 GLN 25 HB2 -0.14 0.16 0.05 -0.04 2.15 2.18 1gjhA1 GLN 25 HB3 -0.06 0.00 -0.05 -0.04 2.02 1.87 1gjhA1 GLN 25 HG2 0.09 -0.04 0.01 -0.04 2.40 2.42 1gjhA1 GLN 25 HG3 0.01 -0.03 -0.00 -0.04 2.39 2.33 1gjhA1 GLN 25 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.92 1gjhA1 GLN 25 HE22 0.01 -0.03 -0.02 -0.04 7.69 7.62 1gjhA1 ARG 26 H -0.02 0.36 -0.21 -0.55 8.46 8.04 1gjhA1 ARG 26 HA -0.00 0.11 0.64 -0.75 4.34 4.34 1gjhA1 ARG 26 HB2 0.03 -0.11 0.17 -0.04 1.90 1.95 1gjhA1 ARG 26 HB3 0.00 -0.02 0.06 -0.04 1.80 1.80 1gjhA1 ARG 26 HG2 -0.03 -0.02 0.03 -0.04 1.67 1.61 1gjhA1 ARG 26 HG3 -0.03 -0.02 -0.04 -0.04 1.67 1.53 1gjhA1 ARG 26 HD2 -0.06 0.17 0.25 -0.04 3.22 3.54 1gjhA1 ARG 26 HD3 -0.03 -0.10 0.16 -0.04 3.22 3.21 1gjhA1 GLY 27 H 0.04 0.39 0.06 -0.55 8.43 8.37 1gjhA1 GLY 27 HA2 0.02 0.06 0.22 -0.51 4.01 3.80 1gjhA1 GLY 27 HA3 0.03 0.20 0.85 -0.51 4.01 4.58 1gjhA1 TYR 28 H 0.16 0.12 0.02 -0.55 8.29 8.04 1gjhA1 TYR 28 HA 0.02 0.07 0.43 -0.75 4.56 4.32 1gjhA1 TYR 28 HB2 -0.00 0.07 0.04 -0.04 3.06 3.12 1gjhA1 TYR 28 HB3 -0.01 0.03 0.15 -0.04 2.98 3.11 1gjhA1 TYR 28 HD2 0.01 0.03 -0.04 -0.04 7.15 7.10 1gjhA1 TYR 28 HE2 -0.05 -0.00 -0.11 -0.04 6.85 6.66 1gjhA1 GLU 29 H -0.09 0.21 0.18 -0.55 8.60 8.35 1gjhA1 GLU 29 HA -0.12 0.06 0.35 -0.75 4.29 3.82 1gjhA1 GLU 29 HB2 -0.10 -0.04 0.18 -0.04 2.09 2.08 1gjhA1 GLU 29 HB3 -0.09 0.00 0.02 -0.04 1.99 1.89 1gjhA1 GLU 29 HG2 -0.03 0.08 0.03 -0.04 2.34 2.37 1gjhA1 GLU 29 HG3 -0.03 0.03 0.14 -0.04 2.34 2.44 1gjhA1 TRP 30 H -0.21 0.38 0.29 -0.55 7.97 7.88 1gjhA1 TRP 30 HA -0.73 -0.00 0.29 -0.75 4.62 3.42 1gjhA1 TRP 30 HB2 -0.03 0.10 0.06 -0.04 3.23 3.32 1gjhA1 TRP 30 HB3 -0.07 -0.02 0.15 -0.04 3.23 3.25 1gjhA1 TRP 30 HD1 0.05 -0.09 -0.13 -0.04 7.22 7.01 1gjhA1 TRP 30 HE1 -0.02 0.04 -0.23 -0.04 10.20 9.95 1gjhA1 TRP 30 HE3 0.06 0.02 -0.02 -0.04 7.59 7.62 1gjhA1 TRP 30 HZ2 -0.05 0.01 -0.09 -0.04 7.44 7.26 1gjhA1 TRP 30 HZ3 0.02 0.24 0.11 -0.04 7.13 7.46 1gjhA1 TRP 30 HH2 -0.02 -0.03 -0.01 -0.04 7.19 7.09 1gjhA1 ASP 31 H 0.24 0.15 0.07 -0.55 8.40 8.30 1gjhA1 ASP 31 HA -0.24 0.16 0.49 -0.75 4.63 4.28 1gjhA1 ASP 31 HB2 0.06 -0.03 0.15 -0.04 2.71 2.84 1gjhA1 ASP 31 HB3 -0.06 -0.02 0.11 -0.04 2.70 2.69 1gjhA1 ALA 32 H -1.15 0.49 -0.44 -0.55 8.40 6.75 1gjhA1 ALA 32 HA -0.73 0.08 0.40 -0.75 4.34 3.33 1gjhA1 ALA 32 HB3 -2.08 0.02 0.00 -0.04 1.41 -0.69 1gjhA1 GLY 33 H -0.52 0.16 -0.10 -0.55 8.43 7.42 1gjhA1 GLY 33 HA2 -0.21 0.11 0.55 -0.51 4.01 3.95 1gjhA1 GLY 33 HA3 -0.24 0.05 0.27 -0.51 4.01 3.58 1gjhA1 ASP 34 H -0.15 0.52 -0.20 -0.55 8.40 8.02 1gjhA1 ASP 34 HA -0.09 0.06 0.22 -0.75 4.63 4.06 1gjhA1 ASP 34 HB2 -0.06 0.10 0.10 -0.04 2.71 2.80 1gjhA1 ASP 34 HB3 -0.05 -0.02 -0.06 -0.04 2.70 2.53 1gjhA1 ASP 35 H -0.08 0.03 -0.52 -0.55 8.40 7.28 1gjhA1 ASP 35 HA -0.05 0.13 0.49 -0.75 4.63 4.45 1gjhA1 ASP 35 HB2 -0.05 -0.01 0.05 -0.04 2.71 2.67 1gjhA1 ASP 35 HB3 -0.05 -0.02 0.16 -0.04 2.70 2.74 1gjhA1 VAL 36 H -0.06 0.54 0.04 -0.55 8.24 8.21 1gjhA1 VAL 36 HA -0.07 0.08 0.60 -0.75 4.13 3.98 1gjhA1 VAL 36 HB -0.08 0.10 0.04 -0.04 2.12 2.15 1gjhA1 VAL 36 HG13 -0.04 0.00 0.10 -0.04 0.97 0.99 1gjhA1 VAL 36 HG23 -0.05 -0.02 0.08 -0.04 0.95 0.91 1gjhA1 GLU 37 H -0.04 0.41 -0.56 -0.55 8.60 7.85 1gjhA1 GLU 37 HA -0.03 0.24 0.80 -0.75 4.29 4.55 1gjhA1 GLU 37 HB2 -0.03 -0.01 -0.04 -0.04 2.09 1.98 1gjhA1 GLU 37 HB3 -0.02 0.04 0.11 -0.04 1.99 2.08 1gjhA1 GLU 37 HG2 -0.02 0.04 -0.07 -0.04 2.34 2.25 1gjhA1 GLU 37 HG3 -0.03 -0.06 -0.40 -0.04 2.34 1.80 1gjhA1 GLU 38 H -0.04 0.11 -0.42 -0.55 8.60 7.71 1gjhA1 GLU 38 HA -0.03 -0.02 0.28 -0.75 4.29 3.76 1gjhA1 GLU 38 HB2 -0.02 -0.02 0.05 -0.04 2.09 2.05 1gjhA1 GLU 38 HB3 -0.03 0.02 -0.02 -0.04 1.99 1.92 1gjhA1 GLU 38 HG2 -0.02 -0.10 -0.66 -0.04 2.34 1.52 1gjhA1 GLU 38 HG3 -0.02 0.18 0.10 -0.04 2.34 2.56 1gjhA1 ASN 39 H -0.04 0.12 -0.05 -0.55 8.53 8.01 1gjhA1 ASN 39 HA -0.02 0.24 0.81 -0.75 4.76 5.04 1gjhA1 ASN 39 HB2 -0.03 0.05 -0.04 -0.04 2.88 2.82 1gjhA1 ASN 39 HB3 -0.04 -0.01 0.18 -0.04 2.79 2.88 1gjhA1 ASN 39 HD21 -0.02 0.12 0.01 -0.04 7.03 7.10 1gjhA1 ASN 39 HD22 -0.01 -0.01 -0.03 -0.04 7.74 7.64 1gjhA1 ARG 40 H -0.02 0.38 -0.06 -0.55 8.46 8.21 1gjhA1 ARG 40 HA -0.02 0.15 0.78 -0.75 4.34 4.50 1gjhA1 ARG 40 HB2 -0.01 0.08 0.18 -0.04 1.90 2.11 1gjhA1 ARG 40 HB3 -0.02 -0.03 0.07 -0.04 1.80 1.78 1gjhA1 ARG 40 HG2 -0.02 0.02 -0.07 -0.04 1.67 1.56 1gjhA1 ARG 40 HG3 -0.02 -0.11 -0.42 -0.04 1.67 1.08 1gjhA1 ARG 40 HD2 -0.02 0.24 -0.18 -0.04 3.22 3.22 1gjhA1 ARG 40 HD3 -0.02 0.01 0.02 -0.04 3.22 3.19 1gjhA1 THR 41 H -0.02 0.21 -0.40 -0.55 8.28 7.53 1gjhA1 THR 41 HA -0.01 0.09 0.34 -0.75 4.39 4.06 1gjhA1 THR 41 HB -0.01 0.05 0.05 -0.04 4.32 4.38 1gjhA1 THR 41 HG23 -0.01 0.01 0.01 -0.04 1.22 1.19 1gjhA1 GLU 42 H -0.01 0.11 -0.06 -0.55 8.60 8.10 1gjhA1 GLU 42 HA -0.01 0.23 0.85 -0.75 4.29 4.61 1gjhA1 GLU 42 HB2 -0.01 0.09 0.17 -0.04 2.09 2.30 1gjhA1 GLU 42 HB3 -0.01 0.01 0.14 -0.04 1.99 2.08 1gjhA1 GLU 42 HG2 -0.01 -0.07 -0.19 -0.04 2.34 2.03 1gjhA1 GLU 42 HG3 -0.01 -0.00 0.02 -0.04 2.34 2.31 1gjhA1 ALA 43 H -0.01 0.09 -0.73 -0.55 8.40 7.21 1gjhA1 ALA 43 HA -0.01 0.03 0.28 -0.75 4.34 3.88 1gjhA1 ALA 43 HB3 -0.01 -0.01 -0.14 -0.04 1.41 1.21 1gjhA1 PRO 44 HA -0.02 0.09 0.37 -0.51 4.44 4.37 1gjhA1 PRO 44 HB2 -0.02 0.01 -0.05 -0.04 2.28 2.18 1gjhA1 PRO 44 HB3 -0.02 0.03 0.06 -0.04 2.02 2.05 1gjhA1 PRO 44 HG2 -0.01 0.01 0.05 -0.04 2.03 2.04 1gjhA1 PRO 44 HG3 -0.02 0.07 0.05 -0.04 2.03 2.08 1gjhA1 PRO 44 HD2 -0.01 0.12 0.20 -0.04 3.68 3.95 1gjhA1 PRO 44 HD3 -0.02 0.12 0.14 -0.04 3.65 3.85 1gjhA1 GLU 45 H -0.01 0.07 -0.18 -0.55 8.60 7.94 1gjhA1 GLU 45 HA -0.00 -0.06 0.34 -0.75 4.29 3.81 1gjhA1 GLU 45 HB2 -0.01 0.09 0.09 -0.04 2.09 2.23 1gjhA1 GLU 45 HB3 -0.00 -0.05 0.00 -0.04 1.99 1.90 1gjhA1 GLU 45 HG2 -0.01 -0.02 0.06 -0.04 2.34 2.33 1gjhA1 GLU 45 HG3 -0.00 0.05 0.03 -0.04 2.34 2.37 1gjhA1 GLY 46 H 0.01 0.09 0.13 -0.55 8.43 8.11 1gjhA1 GLY 46 HA2 0.00 0.19 0.72 -0.51 4.01 4.41 1gjhA1 GLY 46 HA3 0.02 0.11 0.36 -0.51 4.01 4.00 1gjhA1 THR 47 H 0.01 0.25 0.03 -0.55 8.28 8.02 1gjhA1 THR 47 HA 0.03 0.06 0.37 -0.75 4.39 4.09 1gjhA1 THR 47 HB 0.02 0.07 0.08 -0.04 4.32 4.44 1gjhA1 THR 47 HG23 0.01 0.03 0.06 -0.04 1.22 1.27 1gjhA1 GLU 48 H 0.02 0.09 -0.49 -0.55 8.60 7.68 1gjhA1 GLU 48 HA 0.04 0.10 0.36 -0.75 4.29 4.04 1gjhA1 GLU 48 HB2 -0.01 0.08 0.10 -0.04 2.09 2.22 1gjhA1 GLU 48 HB3 -0.02 -0.08 0.07 -0.04 1.99 1.93 1gjhA1 GLU 48 HG2 0.01 -0.09 -0.05 -0.04 2.34 2.17 1gjhA1 GLU 48 HG3 0.02 0.03 0.02 -0.04 2.34 2.37 1gjhA1 SER 49 H 0.04 0.22 -0.01 -0.55 8.46 8.17 1gjhA1 SER 49 HA 0.25 0.03 0.47 -0.75 4.49 4.49 1gjhA1 SER 49 HB2 0.15 -0.07 0.11 -0.04 3.95 4.10 1gjhA1 SER 49 HB3 0.06 -0.06 0.02 -0.04 3.93 3.92 1gjhA1 GLU 50 H 0.08 0.30 -0.88 -0.55 8.60 7.56 1gjhA1 GLU 50 HA 0.24 0.07 0.57 -0.75 4.29 4.41 1gjhA1 GLU 50 HB2 0.05 0.12 0.16 -0.04 2.09 2.38 1gjhA1 GLU 50 HB3 0.06 0.01 -0.03 -0.04 1.99 1.98 1gjhA1 GLU 50 HG2 0.10 0.04 -0.16 -0.04 2.34 2.27 1gjhA1 GLU 50 HG3 0.04 -0.19 -0.65 -0.04 2.34 1.50 1gjhA1 VAL 92 H 0.05 0.49 0.06 -0.55 8.24 8.29 1gjhA1 VAL 92 HA 0.03 0.08 0.34 -0.75 4.13 3.83 1gjhA1 VAL 92 HB 0.03 0.06 0.16 -0.04 2.12 2.33 1gjhA1 VAL 92 HG13 0.05 -0.05 0.06 -0.04 0.97 0.99 1gjhA1 VAL 92 HG23 0.01 0.01 -0.03 -0.04 0.95 0.89 1gjhA1 VAL 93 H 0.02 0.09 -0.68 -0.55 8.24 7.11 1gjhA1 VAL 93 HA 0.01 0.11 0.47 -0.75 4.13 3.97 1gjhA1 VAL 93 HB -0.20 0.11 0.02 -0.04 2.12 2.01 1gjhA1 VAL 93 HG13 -0.15 -0.02 -0.08 -0.04 0.97 0.68 1gjhA1 VAL 93 HG23 0.02 -0.01 -0.09 -0.04 0.95 0.84 1gjhA1 HIS 94 H -0.06 0.35 -0.13 -0.55 8.41 8.01 1gjhA1 HIS 94 HA -0.11 -0.04 0.41 -0.75 4.63 4.13 1gjhA1 HIS 94 HB2 -0.02 0.15 0.29 -0.04 3.26 3.64 1gjhA1 HIS 94 HB3 -0.03 0.00 0.01 -0.04 3.20 3.13 1gjhA1 HIS 94 HD2 -0.09 -0.02 0.05 -0.04 6.97 6.87 1gjhA1 HIS 94 HE1 -0.02 -0.04 -0.07 -0.04 7.75 7.58 1gjhA1 LEU 95 H 0.09 0.53 -0.05 -0.55 8.37 8.39 1gjhA1 LEU 95 HA 0.00 -0.00 0.30 -0.75 4.35 3.90 1gjhA1 LEU 95 HB2 0.01 0.11 -0.03 -0.04 1.64 1.69 1gjhA1 LEU 95 HB3 -0.00 0.01 0.04 -0.04 1.64 1.65 1gjhA1 LEU 95 HG 0.04 0.14 -0.07 -0.04 1.64 1.71 1gjhA1 LEU 95 HD13 0.00 0.00 -0.04 -0.04 0.93 0.86 1gjhA1 LEU 95 HD23 0.02 -0.02 0.00 -0.04 0.89 0.86 1gjhA1 THR 96 H 0.03 0.18 -0.81 -0.55 8.28 7.13 1gjhA1 THR 96 HA 0.04 0.08 0.52 -0.75 4.39 4.28 1gjhA1 THR 96 HB 0.21 -0.01 0.17 -0.04 4.32 4.65 1gjhA1 THR 96 HG23 -0.18 -0.00 -0.05 -0.04 1.22 0.94 1gjhA1 LEU 97 H 0.03 0.69 0.16 -0.55 8.37 8.70 1gjhA1 LEU 97 HA -0.20 -0.02 0.39 -0.75 4.35 3.76 1gjhA1 LEU 97 HB2 -0.24 0.05 0.14 -0.04 1.64 1.54 1gjhA1 LEU 97 HB3 -0.27 -0.02 0.13 -0.04 1.64 1.45 1gjhA1 LEU 97 HG -0.59 -0.01 -0.01 -0.04 1.64 0.99 1gjhA1 LEU 97 HD13 -0.26 -0.02 -0.03 -0.04 0.93 0.58 1gjhA1 LEU 97 HD23 -1.12 -0.01 -0.09 -0.04 0.89 -0.37 1gjhA1 ARG 98 H -0.04 0.54 0.02 -0.55 8.46 8.43 1gjhA1 ARG 98 HA 0.21 -0.02 0.32 -0.75 4.34 4.10 1gjhA1 ARG 98 HB2 0.14 -0.05 0.02 -0.04 1.90 1.98 1gjhA1 ARG 98 HB3 0.01 0.14 -0.00 -0.04 1.80 1.91 1gjhA1 ARG 98 HG2 -0.16 0.03 -0.16 -0.04 1.67 1.33 1gjhA1 ARG 98 HG3 -0.41 0.00 -0.31 -0.04 1.67 0.92 1gjhA1 ARG 98 HD2 -0.67 0.02 -0.08 -0.04 3.22 2.45 1gjhA1 ARG 98 HD3 -0.12 -0.03 -0.08 -0.04 3.22 2.95 1gjhA1 GLN 99 H -0.02 0.31 -0.29 -0.55 8.47 7.93 1gjhA1 GLN 99 HA -0.04 0.00 0.38 -0.75 4.36 3.95 1gjhA1 GLN 99 HB2 -0.03 0.01 0.20 -0.04 2.15 2.28 1gjhA1 GLN 99 HB3 0.02 0.05 0.27 -0.04 2.02 2.32 1gjhA1 GLN 99 HG2 0.02 -0.03 -0.16 -0.04 2.40 2.19 1gjhA1 GLN 99 HG3 -0.02 -0.04 0.02 -0.04 2.39 2.31 1gjhA1 GLN 99 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.90 1gjhA1 GLN 99 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 1gjhA1 ALA 100 H 0.05 0.69 0.06 -0.55 8.40 8.66 1gjhA1 ALA 100 HA 0.12 -0.02 0.38 -0.75 4.34 4.06 1gjhA1 ALA 100 HB3 0.14 -0.03 0.12 -0.04 1.41 1.60 1gjhA1 GLY 101 H -0.02 0.70 0.01 -0.55 8.43 8.56 1gjhA1 GLY 101 HA2 0.00 -0.07 0.41 -0.51 4.01 3.84 1gjhA1 GLY 101 HA3 -0.07 0.07 0.35 -0.51 4.01 3.85 1gjhA1 ASP 102 H 0.16 0.57 -0.18 -0.55 8.40 8.40 1gjhA1 ASP 102 HA 0.20 -0.04 0.44 -0.75 4.63 4.47 1gjhA1 ASP 102 HB2 0.32 -0.05 0.11 -0.04 2.71 3.05 1gjhA1 ASP 102 HB3 0.13 0.20 0.17 -0.04 2.70 3.15 1gjhA1 ASP 103 H 0.12 0.52 -0.29 -0.55 8.40 8.21 1gjhA1 ASP 103 HA 0.09 0.01 0.46 -0.75 4.63 4.43 1gjhA1 ASP 103 HB2 0.09 0.06 0.10 -0.04 2.71 2.93 1gjhA1 ASP 103 HB3 0.14 0.04 0.15 -0.04 2.70 2.99 1gjhA1 PHE 104 H 0.26 0.56 -0.03 -0.55 8.34 8.58 1gjhA1 PHE 104 HA 0.15 0.02 0.40 -0.75 4.62 4.43 1gjhA1 PHE 104 HB2 0.09 -0.04 0.06 -0.04 3.15 3.22 1gjhA1 PHE 104 HB3 0.02 0.14 0.18 -0.04 3.06 3.36 1gjhA1 PHE 104 HD2 -0.00 0.01 -0.18 -0.04 7.28 7.07 1gjhA1 PHE 104 HE2 -0.33 -0.05 -0.08 -0.04 7.38 6.88 1gjhA1 PHE 104 HZ -0.56 -0.01 -0.08 -0.04 7.32 6.63 1gjhA1 SER 105 H 0.33 0.50 0.02 -0.55 8.46 8.77 1gjhA1 SER 105 HA 0.21 -0.04 0.35 -0.75 4.49 4.26 1gjhA1 SER 105 HB2 0.05 -0.09 0.10 -0.04 3.95 3.97 1gjhA1 SER 105 HB3 0.14 0.13 0.16 -0.04 3.93 4.31 1gjhA1 ARG 106 H 0.12 0.36 -0.58 -0.55 8.46 7.80 1gjhA1 ARG 106 HA 0.05 -0.02 0.34 -0.75 4.34 3.96 1gjhA1 ARG 106 HB2 0.06 -0.05 0.11 -0.04 1.90 1.98 1gjhA1 ARG 106 HB3 0.06 0.21 0.19 -0.04 1.80 2.23 1gjhA1 ARG 106 HG2 0.01 0.03 -0.20 -0.04 1.67 1.46 1gjhA1 ARG 106 HG3 0.01 -0.07 -0.05 -0.04 1.67 1.52 1gjhA1 ARG 106 HD2 0.02 -0.05 -0.01 -0.04 3.22 3.14 1gjhA1 ARG 106 HD3 0.04 0.02 0.00 -0.04 3.22 3.24 1gjhA1 ARG 107 H 0.00 0.52 -0.28 -0.55 8.46 8.15 1gjhA1 ARG 107 HA -0.12 0.01 0.50 -0.75 4.34 3.97 1gjhA1 ARG 107 HB2 -0.14 -0.06 0.11 -0.04 1.90 1.78 1gjhA1 ARG 107 HB3 -0.22 0.21 0.21 -0.04 1.80 1.96 1gjhA1 ARG 107 HG2 -1.03 -0.03 -0.20 -0.04 1.67 0.37 1gjhA1 ARG 107 HG3 -0.39 -0.05 0.13 -0.04 1.67 1.31 1gjhA1 ARG 107 HD2 -0.15 0.00 0.02 -0.04 3.22 3.05 1gjhA1 ARG 107 HD3 -0.25 -0.03 -0.01 -0.04 3.22 2.89 1gjhA1 TYR 108 H 0.08 0.46 -0.50 -0.55 8.29 7.78 1gjhA1 TYR 108 HA -0.05 0.09 0.91 -0.75 4.56 4.76 1gjhA1 TYR 108 HB2 -0.03 0.04 0.11 -0.04 3.06 3.14 1gjhA1 TYR 108 HB3 0.07 -0.17 -0.10 -0.04 2.98 2.74 1gjhA1 TYR 108 HD2 -0.42 0.14 -0.13 -0.04 7.15 6.69 1gjhA1 TYR 108 HE2 -0.77 -0.02 -0.06 -0.04 6.85 5.96 1gjhA1 ARG 109 H 0.01 0.21 0.02 -0.55 8.46 8.15 1gjhA1 ARG 109 HA 0.06 0.18 0.53 -0.75 4.34 4.36 1gjhA1 ARG 109 HB2 0.00 0.05 0.13 -0.04 1.90 2.04 1gjhA1 ARG 109 HB3 0.03 -0.03 -0.01 -0.04 1.80 1.74 1gjhA1 ARG 109 HG2 0.01 -0.03 0.02 -0.04 1.67 1.64 1gjhA1 ARG 109 HG3 0.03 -0.02 0.08 -0.04 1.67 1.72 1gjhA1 ARG 109 HD2 0.02 0.02 0.01 -0.04 3.22 3.23 1gjhA1 ARG 109 HD3 0.00 0.08 -0.03 -0.04 3.22 3.23 1gjhA1 ARG 110 H 0.08 0.16 -0.03 -0.55 8.46 8.12 1gjhA1 ARG 110 HA 0.09 0.02 0.97 -0.75 4.34 4.67 1gjhA1 ARG 110 HB2 0.06 0.05 0.10 -0.04 1.90 2.07 1gjhA1 ARG 110 HB3 0.05 0.04 0.05 -0.04 1.80 1.89 1gjhA1 ARG 110 HG2 0.03 0.02 -0.11 -0.04 1.67 1.56 1gjhA1 ARG 110 HG3 0.04 -0.01 0.13 -0.04 1.67 1.79 1gjhA1 ARG 110 HD2 0.02 0.02 0.04 -0.04 3.22 3.26 1gjhA1 ARG 110 HD3 0.03 0.01 0.02 -0.04 3.22 3.23 1gjhA1 ASP 111 H 0.15 -0.11 0.00 -0.55 8.40 7.90 1gjhA1 ASP 111 HA 0.10 0.15 0.41 -0.75 4.63 4.54 1gjhA1 ASP 111 HB2 0.32 0.00 -0.52 -0.04 2.71 2.48 1gjhA1 ASP 111 HB3 0.40 0.02 -0.10 -0.04 2.70 2.98 1gjhA1 PHE 112 H 0.36 0.18 0.10 -0.55 8.34 8.43 1gjhA1 PHE 112 HA 0.05 0.26 0.83 -0.75 4.62 5.00 1gjhA1 PHE 112 HB2 0.11 0.06 0.09 -0.04 3.15 3.37 1gjhA1 PHE 112 HB3 0.12 0.05 -0.04 -0.04 3.06 3.15 1gjhA1 PHE 112 HD2 0.11 -0.07 -0.15 -0.04 7.28 7.13 1gjhA1 PHE 112 HE2 -0.00 -0.01 -0.17 -0.04 7.38 7.16 1gjhA1 PHE 112 HZ -0.15 -0.05 -0.12 -0.04 7.32 6.96 1gjhA1 ALA 113 H 0.20 -0.00 0.13 -0.55 8.40 8.18 1gjhA1 ALA 113 HA 0.11 0.21 0.64 -0.75 4.34 4.55 1gjhA1 ALA 113 HB3 0.09 0.07 0.14 -0.04 1.41 1.66 1gjhA1 GLU 114 H 0.08 0.01 0.07 -0.55 8.60 8.21 1gjhA1 GLU 114 HA 0.03 0.13 0.32 -0.75 4.29 4.01 1gjhA1 GLU 114 HB2 0.04 0.03 0.10 -0.04 2.09 2.23 1gjhA1 GLU 114 HB3 0.04 -0.05 -0.08 -0.04 1.99 1.85 1gjhA1 GLU 114 HG2 0.01 0.04 -0.21 -0.04 2.34 2.15 1gjhA1 GLU 114 HG3 0.02 0.03 0.02 -0.04 2.34 2.36 1gjhA1 MET 115 H 0.03 -0.05 -0.89 -0.55 8.47 7.01 1gjhA1 MET 115 HA -0.02 0.11 0.45 -0.75 4.52 4.31 1gjhA1 MET 115 HB2 -0.07 0.03 -0.03 -0.04 2.15 2.04 1gjhA1 MET 115 HB3 -0.07 0.06 -0.08 -0.04 2.03 1.90 1gjhA1 MET 115 HG2 -0.08 0.03 -0.26 -0.04 2.63 2.28 1gjhA1 MET 115 HG3 -0.07 -0.03 0.01 -0.04 2.56 2.43 1gjhA1 MET 115 HE3 -0.42 -0.00 0.01 -0.04 2.10 1.64 1gjhA1 SER 116 H 0.04 0.18 -0.35 -0.55 8.46 7.79 1gjhA1 SER 116 HA 0.06 0.02 0.24 -0.75 4.49 4.06 1gjhA1 SER 116 HB2 0.09 0.04 0.19 -0.04 3.95 4.22 1gjhA1 SER 116 HB3 0.05 0.16 0.13 -0.04 3.93 4.22 1gjhA1 SER 117 H 0.01 0.22 -0.71 -0.55 8.46 7.44 1gjhA1 SER 117 HA -0.02 0.00 0.27 -0.75 4.49 3.99 1gjhA1 SER 117 HB2 -0.00 0.02 0.05 -0.04 3.95 3.97 1gjhA1 SER 117 HB3 -0.01 0.05 -0.03 -0.04 3.93 3.90 1gjhA1 GLN 118 H -0.01 0.63 -0.51 -0.55 8.47 8.04 1gjhA1 GLN 118 HA -0.04 0.05 0.63 -0.75 4.36 4.24 1gjhA1 GLN 118 HB2 -0.02 0.18 0.17 -0.04 2.15 2.43 1gjhA1 GLN 118 HB3 -0.01 -0.07 0.20 -0.04 2.02 2.10 1gjhA1 GLN 118 HG2 -0.02 -0.00 -0.09 -0.04 2.40 2.24 1gjhA1 GLN 118 HG3 -0.02 -0.00 0.01 -0.04 2.39 2.34 1gjhA1 GLN 118 HE21 -0.02 0.01 0.01 -0.04 6.97 6.92 1gjhA1 GLN 118 HE22 -0.01 -0.03 -0.00 -0.04 7.69 7.61 1gjhA1 LEU 119 H -0.04 0.42 -0.50 -0.55 8.37 7.70 1gjhA1 LEU 119 HA 0.05 0.04 0.69 -0.75 4.35 4.38 1gjhA1 LEU 119 HB2 0.05 0.09 -0.22 -0.04 1.64 1.52 1gjhA1 LEU 119 HB3 0.04 -0.03 0.14 -0.04 1.64 1.75 1gjhA1 LEU 119 HG 0.10 -0.01 0.06 -0.04 1.64 1.74 1gjhA1 LEU 119 HD13 0.17 -0.02 -0.07 -0.04 0.93 0.97 1gjhA1 LEU 119 HD23 0.09 -0.02 -0.05 -0.04 0.89 0.87 1gjhA1 HIS 120 H 0.12 0.09 0.01 -0.55 8.41 8.08 1gjhA1 HIS 120 HA 0.02 0.03 0.37 -0.75 4.63 4.30 1gjhA1 HIS 120 HB2 0.03 -0.01 0.09 -0.04 3.26 3.33 1gjhA1 HIS 120 HB3 0.04 0.01 -0.13 -0.04 3.20 3.07 1gjhA1 HIS 120 HD2 0.02 0.02 -0.00 -0.04 6.97 6.96 1gjhA1 HIS 120 HE1 0.01 -0.00 -0.01 -0.04 7.75 7.70 1gjhA1 LEU 121 H 0.11 0.12 0.15 -0.55 8.37 8.20 1gjhA1 LEU 121 HA 0.07 0.14 0.84 -0.75 4.35 4.66 1gjhA1 LEU 121 HB2 0.03 0.07 0.13 -0.04 1.64 1.82 1gjhA1 LEU 121 HB3 0.04 -0.03 0.20 -0.04 1.64 1.80 1gjhA1 LEU 121 HG 0.00 -0.04 -0.01 -0.04 1.64 1.55 1gjhA1 LEU 121 HD13 0.03 -0.02 -0.11 -0.04 0.93 0.78 1gjhA1 LEU 121 HD23 0.01 0.02 -0.16 -0.04 0.89 0.71 1gjhA1 THR 122 H 0.10 0.34 0.14 -0.55 8.28 8.31 1gjhA1 THR 122 HA 0.07 0.14 0.51 -0.75 4.39 4.35 1gjhA1 THR 122 HB 0.07 0.09 0.03 -0.04 4.32 4.47 1gjhA1 THR 122 HG23 0.09 0.01 -0.42 -0.04 1.22 0.86 1gjhA1 PRO 123 HA 0.12 0.04 0.42 -0.51 4.44 4.51 1gjhA1 PRO 123 HB2 0.08 0.01 0.26 -0.04 2.28 2.58 1gjhA1 PRO 123 HB3 0.07 0.03 0.14 -0.04 2.02 2.22 1gjhA1 PRO 123 HG2 0.04 0.03 0.08 -0.04 2.03 2.14 1gjhA1 PRO 123 HG3 0.03 0.06 0.10 -0.04 2.03 2.19 1gjhA1 PRO 123 HD2 0.05 0.13 0.15 -0.04 3.68 3.98 1gjhA1 PRO 123 HD3 0.05 0.15 0.14 -0.04 3.65 3.96 1gjhA1 PHE 124 H 0.18 0.84 0.18 -0.55 8.34 8.99 1gjhA1 PHE 124 HA 0.03 -0.03 0.44 -0.75 4.62 4.31 1gjhA1 PHE 124 HB2 0.01 0.21 -0.38 -0.04 3.15 2.95 1gjhA1 PHE 124 HB3 0.01 0.02 -0.21 -0.04 3.06 2.84 1gjhA1 PHE 124 HD2 0.00 0.04 0.04 -0.04 7.28 7.32 1gjhA1 PHE 124 HE2 -0.00 0.01 0.02 -0.04 7.38 7.37 1gjhA1 PHE 124 HZ -0.00 0.02 0.02 -0.04 7.32 7.31 1gjhA1 THR 125 H -0.72 0.18 0.15 -0.55 8.28 7.34 1gjhA1 THR 125 HA -0.33 -0.05 0.36 -0.75 4.39 3.62 1gjhA1 THR 125 HB -0.15 -0.01 0.17 -0.04 4.32 4.29 1gjhA1 THR 125 HG23 -0.45 0.01 -0.05 -0.04 1.22 0.69 1gjhA1 ALA 126 H -0.04 -0.00 -0.43 -0.55 8.40 7.38 1gjhA1 ALA 126 HA 0.09 0.29 0.53 -0.75 4.34 4.50 1gjhA1 ALA 126 HB3 0.25 0.03 0.04 -0.04 1.41 1.69 1gjhA1 ARG 127 H -0.31 0.07 0.01 -0.55 8.46 7.67 1gjhA1 ARG 127 HA -0.69 0.15 0.54 -0.75 4.34 3.59 1gjhA1 ARG 127 HB2 -2.01 0.05 0.09 -0.04 1.90 -0.01 1gjhA1 ARG 127 HB3 -0.63 0.01 0.05 -0.04 1.80 1.18 1gjhA1 ARG 127 HG2 -0.43 0.02 -0.10 -0.04 1.67 1.13 1gjhA1 ARG 127 HG3 -1.16 -0.01 0.09 -0.04 1.67 0.54 1gjhA1 ARG 127 HD2 -0.94 0.00 0.02 -0.04 3.22 2.26 1gjhA1 ARG 127 HD3 -2.24 0.02 0.03 -0.04 3.22 0.99 1gjhA1 GLY 128 H -0.20 -0.01 -0.30 -0.55 8.43 7.37 1gjhA1 GLY 128 HA2 -0.10 0.09 0.36 -0.51 4.01 3.86 1gjhA1 GLY 128 HA3 -0.12 0.08 0.24 -0.51 4.01 3.70 1gjhA1 ARG 129 H -0.01 0.22 -0.52 -0.55 8.46 7.60 1gjhA1 ARG 129 HA -0.01 0.12 0.59 -0.75 4.34 4.29 1gjhA1 ARG 129 HB2 0.08 0.14 0.16 -0.04 1.90 2.24 1gjhA1 ARG 129 HB3 0.08 0.04 0.03 -0.04 1.80 1.91 1gjhA1 ARG 129 HG2 0.00 -0.07 0.01 -0.04 1.67 1.57 1gjhA1 ARG 129 HG3 0.05 0.04 0.07 -0.04 1.67 1.80 1gjhA1 ARG 129 HD2 0.04 0.11 0.07 -0.04 3.22 3.39 1gjhA1 ARG 129 HD3 0.00 -0.05 0.08 -0.04 3.22 3.21 1gjhA1 PHE 130 H 0.22 0.20 -0.22 -0.55 8.34 7.99 1gjhA1 PHE 130 HA 0.36 0.10 0.45 -0.75 4.62 4.78 1gjhA1 PHE 130 HB2 0.35 0.03 0.10 -0.04 3.15 3.58 1gjhA1 PHE 130 HB3 0.13 0.06 0.25 -0.04 3.06 3.45 1gjhA1 PHE 130 HD2 0.21 0.10 0.04 -0.04 7.28 7.59 1gjhA1 PHE 130 HE2 0.33 -0.00 -0.07 -0.04 7.38 7.59 1gjhA1 PHE 130 HZ 0.35 -0.01 -0.22 -0.04 7.32 7.40 1gjhA1 ALA 131 H 0.03 0.56 -0.09 -0.55 8.40 8.35 1gjhA1 ALA 131 HA -0.86 -0.01 0.34 -0.75 4.34 3.06 1gjhA1 ALA 131 HB3 -0.08 0.04 0.04 -0.04 1.41 1.37 1gjhA1 THR 132 H -0.14 0.25 -0.48 -0.55 8.28 7.36 1gjhA1 THR 132 HA -0.15 0.03 0.36 -0.75 4.39 3.88 1gjhA1 THR 132 HB -0.09 0.12 0.15 -0.04 4.32 4.47 1gjhA1 THR 132 HG23 -0.10 0.02 -0.13 -0.04 1.22 0.97 1gjhA1 VAL 133 H -0.25 0.33 -0.40 -0.55 8.24 7.37 1gjhA1 VAL 133 HA -0.36 0.09 0.47 -0.75 4.13 3.58 1gjhA1 VAL 133 HB -0.90 0.04 0.17 -0.04 2.12 1.39 1gjhA1 VAL 133 HG13 -1.11 -0.02 -0.05 -0.04 0.97 -0.26 1gjhA1 VAL 133 HG23 -0.07 -0.01 0.05 -0.04 0.95 0.88 1gjhA1 VAL 134 H -0.58 0.54 0.03 -0.55 8.24 7.68 1gjhA1 VAL 134 HA -0.32 0.00 0.41 -0.75 4.13 3.46 1gjhA1 VAL 134 HB -1.01 0.08 -0.00 -0.04 2.12 1.15 1gjhA1 VAL 134 HG13 -0.87 -0.03 -0.03 -0.04 0.97 0.00 1gjhA1 VAL 134 HG23 -0.16 0.04 0.00 -0.04 0.95 0.80 1gjhA1 GLU 135 H -0.34 0.49 -0.40 -0.55 8.60 7.80 1gjhA1 GLU 135 HA -0.04 0.04 0.31 -0.75 4.29 3.84 1gjhA1 GLU 135 HB2 -0.17 0.12 0.14 -0.04 2.09 2.14 1gjhA1 GLU 135 HB3 -0.10 -0.01 -0.11 -0.04 1.99 1.74 1gjhA1 GLU 135 HG2 -0.03 -0.08 -0.03 -0.04 2.34 2.17 1gjhA1 GLU 135 HG3 -0.08 -0.06 -0.11 -0.04 2.34 2.05 1gjhA1 GLU 136 H -0.21 0.37 -0.33 -0.55 8.60 7.89 1gjhA1 GLU 136 HA -0.12 0.03 0.36 -0.75 4.29 3.81 1gjhA1 GLU 136 HB2 -0.23 0.17 0.17 -0.04 2.09 2.15 1gjhA1 GLU 136 HB3 -0.18 -0.06 -0.01 -0.04 1.99 1.70 1gjhA1 GLU 136 HG2 -0.11 -0.05 0.01 -0.04 2.34 2.15 1gjhA1 GLU 136 HG3 -0.15 0.17 0.08 -0.04 2.34 2.40 1gjhA1 LEU 137 H -0.28 0.29 -0.39 -0.55 8.37 7.45 1gjhA1 LEU 137 HA -0.35 -0.00 0.37 -0.75 4.35 3.61 1gjhA1 LEU 137 HB2 -0.40 0.22 0.17 -0.04 1.64 1.59 1gjhA1 LEU 137 HB3 -1.03 -0.11 -0.02 -0.04 1.64 0.44 1gjhA1 LEU 137 HG -0.29 -0.05 -0.04 -0.04 1.64 1.21 1gjhA1 LEU 137 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.82 1gjhA1 LEU 137 HD23 -0.42 0.04 -0.03 -0.04 0.89 0.44 1gjhA1 PHE 138 H -0.05 0.45 -0.34 -0.55 8.34 7.85 1gjhA1 PHE 138 HA -0.11 0.17 0.79 -0.75 4.62 4.71 1gjhA1 PHE 138 HB2 -0.06 0.06 0.07 -0.04 3.15 3.18 1gjhA1 PHE 138 HB3 -0.13 -0.05 -0.15 -0.04 3.06 2.70 1gjhA1 PHE 138 HD2 -0.17 0.18 -0.01 -0.04 7.28 7.23 1gjhA1 PHE 138 HE2 -0.24 -0.10 -0.09 -0.04 7.38 6.91 1gjhA1 PHE 138 HZ -0.01 -0.02 -0.18 -0.04 7.32 7.06 1gjhA1 ARG 139 H -0.07 0.25 -0.31 -0.55 8.46 7.77 1gjhA1 ARG 139 HA -0.03 0.17 0.50 -0.75 4.34 4.23 1gjhA1 ARG 139 HB2 -0.07 0.20 0.13 -0.04 1.90 2.12 1gjhA1 ARG 139 HB3 -0.04 -0.14 0.10 -0.04 1.80 1.68 1gjhA1 ARG 139 HG2 -0.04 -0.06 -0.03 -0.04 1.67 1.49 1gjhA1 ARG 139 HG3 -0.04 0.02 0.03 -0.04 1.67 1.64 1gjhA1 ARG 139 HD2 -0.07 0.00 -0.05 -0.04 3.22 3.06 1gjhA1 ARG 139 HD3 -0.07 0.06 0.06 -0.04 3.22 3.22 1gjhA1 ASP 140 H -0.02 0.05 0.03 -0.55 8.40 7.91 1gjhA1 ASP 140 HA -0.00 0.14 0.59 -0.75 4.63 4.60 1gjhA1 ASP 140 HB2 -0.01 -0.03 0.20 -0.04 2.71 2.82 1gjhA1 ASP 140 HB3 0.01 0.01 0.04 -0.04 2.70 2.72 1gjhA1 GLY 141 H -0.00 0.09 0.10 -0.55 8.43 8.08 1gjhA1 GLY 141 HA2 0.03 0.25 0.81 -0.51 4.01 4.59 1gjhA1 GLY 141 HA3 0.04 0.02 0.27 -0.51 4.01 3.83 1gjhA1 VAL 142 H -0.08 0.16 0.14 -0.55 8.24 7.91 1gjhA1 VAL 142 HA -0.04 0.18 0.84 -0.75 4.13 4.35 1gjhA1 VAL 142 HB -0.98 0.02 0.04 -0.04 2.12 1.15 1gjhA1 VAL 142 HG13 -0.63 -0.02 -0.03 -0.04 0.97 0.25 1gjhA1 VAL 142 HG23 -0.23 0.03 -0.14 -0.04 0.95 0.57 1gjhA1 ASN 143 H -0.46 0.21 0.20 -0.55 8.53 7.92 1gjhA1 ASN 143 HA -1.61 0.18 0.46 -0.75 4.76 3.04 1gjhA1 ASN 143 HB2 -0.18 0.24 -0.29 -0.04 2.88 2.60 1gjhA1 ASN 143 HB3 -0.13 -0.13 -0.08 -0.04 2.79 2.41 1gjhA1 ASN 143 HD21 0.07 0.05 -0.02 -0.04 7.03 7.09 1gjhA1 ASN 143 HD22 0.17 0.05 0.03 -0.04 7.74 7.95 1gjhA1 TRP 144 H -0.41 0.27 0.12 -0.55 7.97 7.40 1gjhA1 TRP 144 HA -0.11 0.05 0.36 -0.75 4.62 4.16 1gjhA1 TRP 144 HB2 0.25 -0.02 0.16 -0.04 3.23 3.58 1gjhA1 TRP 144 HB3 0.11 0.07 -0.00 -0.04 3.23 3.37 1gjhA1 TRP 144 HD1 0.43 0.04 0.05 -0.04 7.22 7.71 1gjhA1 TRP 144 HE1 0.35 0.11 -0.03 -0.04 10.20 10.59 1gjhA1 TRP 144 HE3 -0.13 -0.06 0.00 -0.04 7.59 7.37 1gjhA1 TRP 144 HZ2 0.22 0.06 -0.10 -0.04 7.44 7.58 1gjhA1 TRP 144 HZ3 -0.13 -0.05 -0.06 -0.04 7.13 6.85 1gjhA1 TRP 144 HH2 0.02 0.15 0.01 -0.04 7.19 7.33 1gjhA1 GLY 145 H 0.29 0.15 -0.09 -0.55 8.43 8.23 1gjhA1 GLY 145 HA2 0.09 0.09 0.31 -0.51 4.01 3.99 1gjhA1 GLY 145 HA3 0.13 0.10 0.24 -0.51 4.01 3.98 1gjhA1 ARG 146 H -0.06 0.05 -0.40 -0.55 8.46 7.50 1gjhA1 ARG 146 HA -0.24 0.09 0.41 -0.75 4.34 3.85 1gjhA1 ARG 146 HB2 -0.03 -0.11 0.22 -0.04 1.90 1.94 1gjhA1 ARG 146 HB3 -0.69 0.08 -0.00 -0.04 1.80 1.14 1gjhA1 ARG 146 HG2 -0.14 -0.06 0.01 -0.04 1.67 1.45 1gjhA1 ARG 146 HG3 -0.14 -0.07 0.01 -0.04 1.67 1.43 1gjhA1 ARG 146 HD2 -0.16 0.18 0.16 -0.04 3.22 3.36 1gjhA1 ARG 146 HD3 -0.47 0.18 0.08 -0.04 3.22 2.97 1gjhA1 ILE 147 H 0.08 0.66 0.08 -0.55 8.25 8.52 1gjhA1 ILE 147 HA 0.48 -0.03 0.36 -0.75 4.18 4.25 1gjhA1 ILE 147 HB 0.20 0.13 0.16 -0.04 1.89 2.34 1gjhA1 ILE 147 HG12 -0.14 -0.03 0.02 -0.04 1.49 1.29 1gjhA1 ILE 147 HG13 -0.23 0.12 -0.04 -0.04 1.21 1.02 1gjhA1 ILE 147 HG23 0.41 -0.02 -0.13 -0.04 0.93 1.15 1gjhA1 ILE 147 HD13 -0.24 -0.02 -0.12 -0.04 0.88 0.47 1gjhA1 VAL 148 H 0.06 0.75 -0.19 -0.55 8.24 8.31 1gjhA1 VAL 148 HA 0.07 -0.04 0.38 -0.75 4.13 3.78 1gjhA1 VAL 148 HB -0.12 0.12 0.05 -0.04 2.12 2.14 1gjhA1 VAL 148 HG13 -0.29 0.00 -0.11 -0.04 0.97 0.53 1gjhA1 VAL 148 HG23 -0.18 -0.03 -0.02 -0.04 0.95 0.69 1gjhA1 ALA 149 H -0.17 0.43 -0.42 -0.55 8.40 7.70 1gjhA1 ALA 149 HA -0.61 0.03 0.51 -0.75 4.34 3.51 1gjhA1 ALA 149 HB3 -0.20 0.01 0.17 -0.04 1.41 1.35 1gjhA1 PHE 150 H 0.23 0.54 0.11 -0.55 8.34 8.66 1gjhA1 PHE 150 HA 0.32 0.02 0.36 -0.75 4.62 4.56 1gjhA1 PHE 150 HB2 0.20 0.01 0.10 -0.04 3.15 3.42 1gjhA1 PHE 150 HB3 0.39 0.09 0.13 -0.04 3.06 3.64 1gjhA1 PHE 150 HD2 0.05 0.09 0.02 -0.04 7.28 7.39 1gjhA1 PHE 150 HE2 -0.22 -0.04 -0.01 -0.04 7.38 7.07 1gjhA1 PHE 150 HZ 0.03 0.17 0.12 -0.04 7.32 7.60 1gjhA1 PHE 151 H 0.28 0.51 -0.41 -0.55 8.34 8.16 1gjhA1 PHE 151 HA -0.54 -0.05 0.36 -0.75 4.62 3.63 1gjhA1 PHE 151 HB2 -0.09 0.17 0.13 -0.04 3.15 3.32 1gjhA1 PHE 151 HB3 -0.43 0.03 -0.06 -0.04 3.06 2.55 1gjhA1 PHE 151 HD2 -0.01 0.05 -0.09 -0.04 7.28 7.18 1gjhA1 PHE 151 HE2 0.29 -0.06 -0.08 -0.04 7.38 7.49 1gjhA1 PHE 151 HZ 0.26 -0.09 -0.07 -0.04 7.32 7.39 1gjhA1 GLU 152 H 0.04 0.50 -0.14 -0.55 8.60 8.45 1gjhA1 GLU 152 HA 0.30 0.00 0.41 -0.75 4.29 4.25 1gjhA1 GLU 152 HB2 -0.14 0.21 0.29 -0.04 2.09 2.42 1gjhA1 GLU 152 HB3 -0.07 -0.06 -0.01 -0.04 1.99 1.81 1gjhA1 GLU 152 HG2 0.18 -0.07 -0.08 -0.04 2.34 2.34 1gjhA1 GLU 152 HG3 0.07 0.05 0.06 -0.04 2.34 2.48 1gjhA1 PHE 153 H 0.26 0.54 -0.23 -0.55 8.34 8.36 1gjhA1 PHE 153 HA 0.30 0.03 0.41 -0.75 4.62 4.61 1gjhA1 PHE 153 HB2 0.49 -0.00 0.03 -0.04 3.15 3.63 1gjhA1 PHE 153 HB3 0.27 0.07 0.17 -0.04 3.06 3.53 1gjhA1 PHE 153 HD2 0.09 0.05 0.02 -0.04 7.28 7.40 1gjhA1 PHE 153 HE2 0.21 0.01 -0.04 -0.04 7.38 7.51 1gjhA1 PHE 153 HZ 0.23 -0.05 0.06 -0.04 7.32 7.52 1gjhA1 GLY 154 H -0.15 0.75 0.01 -0.55 8.43 8.49 1gjhA1 GLY 154 HA2 -0.72 -0.02 0.35 -0.51 4.01 3.11 1gjhA1 GLY 154 HA3 -0.31 0.05 0.30 -0.51 4.01 3.54 1gjhA1 GLY 155 H -0.03 0.42 -0.40 -0.55 8.43 7.87 1gjhA1 GLY 155 HA2 -0.19 -0.03 0.44 -0.51 4.01 3.72 1gjhA1 GLY 155 HA3 -0.11 0.12 0.29 -0.51 4.01 3.80 1gjhA1 VAL 156 H -0.06 0.52 -0.07 -0.55 8.24 8.09 1gjhA1 VAL 156 HA -0.05 0.02 0.39 -0.75 4.13 3.72 1gjhA1 VAL 156 HB 0.07 0.17 0.25 -0.04 2.12 2.57 1gjhA1 VAL 156 HG13 0.07 -0.01 -0.13 -0.04 0.97 0.86 1gjhA1 VAL 156 HG23 0.09 -0.03 0.01 -0.04 0.95 0.99 1gjhA1 MET 157 H -0.26 0.53 -0.26 -0.55 8.47 7.93 1gjhA1 MET 157 HA -0.07 0.09 0.53 -0.75 4.52 4.31 1gjhA1 MET 157 HB2 -0.44 0.09 0.11 -0.04 2.15 1.86 1gjhA1 MET 157 HB3 -0.11 -0.06 -0.06 -0.04 2.03 1.75 1gjhA1 MET 157 HG2 0.05 0.03 0.02 -0.04 2.63 2.68 1gjhA1 MET 157 HG3 0.02 0.03 -0.03 -0.04 2.56 2.55 1gjhA1 MET 157 HE3 0.22 -0.00 -0.01 -0.04 2.10 2.26 1gjhA1 CYS 158 H -0.23 0.62 -0.02 -0.55 8.50 8.32 1gjhA1 CYS 158 HA -0.25 -0.06 0.35 -0.75 4.58 3.86 1gjhA1 CYS 158 HB2 -0.36 -0.13 0.15 -0.04 2.97 2.60 1gjhA1 CYS 158 HB3 -0.27 0.21 0.25 -0.04 2.97 3.11 1gjhA1 VAL 159 H -0.19 0.66 -0.25 -0.55 8.24 7.91 1gjhA1 VAL 159 HA -0.22 0.02 0.51 -0.75 4.13 3.68 1gjhA1 VAL 159 HB -0.16 0.15 0.08 -0.04 2.12 2.15 1gjhA1 VAL 159 HG13 -0.09 0.03 -0.15 -0.04 0.97 0.71 1gjhA1 VAL 159 HG23 -0.16 -0.00 0.01 -0.04 0.95 0.76 1gjhA1 GLU 160 H -0.11 0.33 -0.29 -0.55 8.60 7.98 1gjhA1 GLU 160 HA -0.06 0.03 0.37 -0.75 4.29 3.88 1gjhA1 GLU 160 HB2 -0.05 0.15 0.29 -0.04 2.09 2.44 1gjhA1 GLU 160 HB3 -0.04 0.02 0.11 -0.04 1.99 2.03 1gjhA1 GLU 160 HG2 -0.01 -0.01 -0.04 -0.04 2.34 2.25 1gjhA1 GLU 160 HG3 -0.02 -0.06 0.08 -0.04 2.34 2.29 1gjhA1 SER 161 H -0.11 0.45 -0.30 -0.55 8.46 7.96 1gjhA1 SER 161 HA -0.05 0.00 0.32 -0.75 4.49 4.01 1gjhA1 SER 161 HB2 -0.15 0.19 -0.07 -0.04 3.95 3.88 1gjhA1 SER 161 HB3 -0.07 -0.11 0.09 -0.04 3.93 3.81 1gjhA1 VAL 162 H -0.18 0.34 -0.55 -0.55 8.24 7.31 1gjhA1 VAL 162 HA -0.22 -0.23 0.28 -0.75 4.13 3.22 1gjhA1 VAL 162 HB -0.24 0.22 0.06 -0.04 2.12 2.12 1gjhA1 VAL 162 HG13 -0.44 -0.03 0.02 -0.04 0.97 0.48 1gjhA1 VAL 162 HG23 -0.47 -0.04 0.07 -0.04 0.95 0.47 1gjhA1 ASN 163 H -0.10 0.41 -0.40 -0.55 8.53 7.89 1gjhA1 ASN 163 HA -0.07 0.00 0.36 -0.75 4.76 4.30 1gjhA1 ASN 163 HB2 -0.06 0.06 0.22 -0.04 2.88 3.06 1gjhA1 ASN 163 HB3 -0.04 -0.07 0.11 -0.04 2.79 2.74 1gjhA1 ASN 163 HD21 -0.03 0.01 0.01 -0.04 7.03 6.98 1gjhA1 ASN 163 HD22 -0.02 -0.04 -0.01 -0.04 7.74 7.63 1gjhA1 ARG 164 H -0.05 0.19 -0.12 -0.55 8.46 7.94 1gjhA1 ARG 164 HA -0.02 0.11 0.57 -0.75 4.34 4.24 1gjhA1 ARG 164 HB2 -0.02 0.01 0.13 -0.04 1.90 1.99 1gjhA1 ARG 164 HB3 -0.01 -0.02 0.04 -0.04 1.80 1.77 1gjhA1 ARG 164 HG2 -0.01 0.02 0.04 -0.04 1.67 1.68 1gjhA1 ARG 164 HG3 -0.01 -0.00 0.02 -0.04 1.67 1.64 1gjhA1 ARG 164 HD2 0.01 0.02 0.03 -0.04 3.22 3.25 1gjhA1 ARG 164 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.16 1gjhA1 GLU 165 H -0.03 0.14 -0.02 -0.55 8.60 8.14 1gjhA1 GLU 165 HA -0.05 0.08 0.37 -0.75 4.29 3.94 1gjhA1 GLU 165 HB2 -0.01 0.17 -0.34 -0.04 2.09 1.86 1gjhA1 GLU 165 HB3 -0.01 -0.06 0.15 -0.04 1.99 2.03 1gjhA1 GLU 165 HG2 -0.01 -0.09 0.08 -0.04 2.34 2.28 1gjhA1 GLU 165 HG3 -0.02 0.05 0.14 -0.04 2.34 2.48 1gjhA1 MET 166 H -0.09 0.45 0.08 -0.55 8.47 8.36 1gjhA1 MET 166 HA -0.03 0.14 0.63 -0.75 4.52 4.50 1gjhA1 MET 166 HB2 -0.05 0.09 0.10 -0.04 2.15 2.25 1gjhA1 MET 166 HB3 -0.04 -0.14 0.17 -0.04 2.03 1.98 1gjhA1 MET 166 HG2 0.01 -0.07 -0.04 -0.04 2.63 2.49 1gjhA1 MET 166 HG3 -0.00 0.23 0.06 -0.04 2.56 2.80 1gjhA1 MET 166 HE3 0.02 0.01 -0.09 -0.04 2.10 2.00 1gjhA1 SER 167 H -0.11 0.21 -0.04 -0.55 8.46 7.98 1gjhA1 SER 167 HA -0.37 0.09 0.31 -0.75 4.49 3.76 1gjhA1 SER 167 HB2 -0.10 0.03 0.11 -0.04 3.95 3.95 1gjhA1 SER 167 HB3 -0.01 -0.01 -0.07 -0.04 3.93 3.79 1gjhA1 PRO 168 HA 0.15 0.04 0.31 -0.51 4.44 4.43 1gjhA1 PRO 168 HB2 0.02 0.04 -0.09 -0.04 2.28 2.22 1gjhA1 PRO 168 HB3 0.07 0.05 0.06 -0.04 2.02 2.16 1gjhA1 PRO 168 HG2 0.04 0.10 -0.00 -0.04 2.03 2.12 1gjhA1 PRO 168 HG3 0.09 0.07 0.03 -0.04 2.03 2.18 1gjhA1 PRO 168 HD2 -0.01 0.04 -0.19 -0.04 3.68 3.47 1gjhA1 PRO 168 HD3 0.05 0.14 0.07 -0.04 3.65 3.86 1gjhA1 LEU 169 H -0.07 0.39 -0.69 -0.55 8.37 7.45 1gjhA1 LEU 169 HA -0.11 -0.06 0.35 -0.75 4.35 3.78 1gjhA1 LEU 169 HB2 -0.07 0.11 0.15 -0.04 1.64 1.79 1gjhA1 LEU 169 HB3 -0.15 0.10 0.04 -0.04 1.64 1.59 1gjhA1 LEU 169 HG -0.04 -0.09 0.06 -0.04 1.64 1.52 1gjhA1 LEU 169 HD13 0.02 0.01 0.00 -0.04 0.93 0.93 1gjhA1 LEU 169 HD23 -0.15 -0.02 -0.10 -0.04 0.89 0.58 1gjhA1 VAL 170 H -0.25 0.69 -0.22 -0.55 8.24 7.91 1gjhA1 VAL 170 HA -0.41 -0.01 0.40 -0.75 4.13 3.35 1gjhA1 VAL 170 HB -0.90 -0.07 0.04 -0.04 2.12 1.15 1gjhA1 VAL 170 HG13 -0.40 0.02 0.08 -0.04 0.97 0.64 1gjhA1 VAL 170 HG23 -1.10 -0.02 -0.15 -0.04 0.95 -0.37 1gjhA1 ASP 171 H -0.11 0.62 -0.41 -0.55 8.40 7.96 1gjhA1 ASP 171 HA 0.23 0.02 0.45 -0.75 4.63 4.57 1gjhA1 ASP 171 HB2 0.25 0.09 0.14 -0.04 2.71 3.14 1gjhA1 ASP 171 HB3 0.03 -0.02 0.08 -0.04 2.70 2.75 1gjhA1 ASN 172 H -0.23 0.29 0.01 -0.55 8.53 8.04 1gjhA1 ASN 172 HA -0.44 0.02 0.40 -0.75 4.76 3.98 1gjhA1 ASN 172 HB2 -0.41 0.14 0.17 -0.04 2.88 2.74 1gjhA1 ASN 172 HB3 -0.73 -0.07 0.03 -0.04 2.79 1.99 1gjhA1 ASN 172 HD21 0.27 -0.04 0.02 -0.04 7.03 7.23 1gjhA1 ASN 172 HD22 0.12 0.03 0.01 -0.04 7.74 7.85 1gjhA1 ILE 173 H -0.62 0.50 -0.45 -0.55 8.25 7.13 1gjhA1 ILE 173 HA -1.10 0.01 0.48 -0.75 4.18 2.81 1gjhA1 ILE 173 HB -0.41 0.13 0.19 -0.04 1.89 1.76 1gjhA1 ILE 173 HG12 -0.41 0.19 -0.20 -0.04 1.49 1.02 1gjhA1 ILE 173 HG13 -0.27 0.02 -0.16 -0.04 1.21 0.76 1gjhA1 ILE 173 HG23 -0.28 -0.02 -0.07 -0.04 0.93 0.52 1gjhA1 ILE 173 HD13 -0.48 -0.03 -0.14 -0.04 0.88 0.18 1gjhA1 ALA 174 H -0.31 0.70 0.09 -0.55 8.40 8.34 1gjhA1 ALA 174 HA -0.03 -0.03 0.31 -0.75 4.34 3.83 1gjhA1 ALA 174 HB3 0.07 0.04 0.06 -0.04 1.41 1.53 1gjhA1 LEU 175 H -0.28 0.41 -0.68 -0.55 8.37 7.27 1gjhA1 LEU 175 HA 0.02 -0.01 0.38 -0.75 4.35 3.99 1gjhA1 LEU 175 HB2 -0.09 0.05 0.07 -0.04 1.64 1.63 1gjhA1 LEU 175 HB3 -0.47 0.22 0.16 -0.04 1.64 1.51 1gjhA1 LEU 175 HG 0.21 -0.04 -0.29 -0.04 1.64 1.49 1gjhA1 LEU 175 HD13 0.08 -0.01 -0.01 -0.04 0.93 0.95 1gjhA1 LEU 175 HD23 0.17 -0.01 0.01 -0.04 0.89 1.03 1gjhA1 TRP 176 H -0.57 0.54 0.06 -0.55 7.97 7.45 1gjhA1 TRP 176 HA 0.03 -0.01 0.45 -0.75 4.62 4.33 1gjhA1 TRP 176 HB2 -0.81 0.07 0.16 -0.04 3.23 2.60 1gjhA1 TRP 176 HB3 -0.37 -0.06 0.08 -0.04 3.23 2.84 1gjhA1 TRP 176 HD1 -0.02 -0.08 0.02 -0.04 7.22 7.09 1gjhA1 TRP 176 HE1 -0.02 -0.05 0.05 -0.04 10.20 10.15 1gjhA1 TRP 176 HE3 -0.79 -0.00 0.01 -0.04 7.59 6.77 1gjhA1 TRP 176 HZ2 -0.02 -0.02 -0.02 -0.04 7.44 7.34 1gjhA1 TRP 176 HZ3 -0.10 0.09 -0.22 -0.04 7.13 6.86 1gjhA1 TRP 176 HH2 -0.04 -0.03 -0.13 -0.04 7.19 6.95 1gjhA1 MET 177 H 0.03 0.78 -0.12 -0.55 8.47 8.61 1gjhA1 MET 177 HA 0.69 -0.03 0.33 -0.75 4.52 4.75 1gjhA1 MET 177 HB2 0.12 0.14 0.05 -0.04 2.15 2.42 1gjhA1 MET 177 HB3 0.17 -0.06 0.01 -0.04 2.03 2.11 1gjhA1 MET 177 HG2 0.08 -0.04 0.01 -0.04 2.63 2.64 1gjhA1 MET 177 HG3 -0.06 0.20 -0.07 -0.04 2.56 2.58 1gjhA1 MET 177 HE3 -0.12 0.02 0.03 -0.04 2.10 1.98 1gjhA1 THR 178 H 0.20 0.49 -0.56 -0.55 8.28 7.85 1gjhA1 THR 178 HA 0.25 -0.05 0.44 -0.75 4.39 4.27 1gjhA1 THR 178 HB 0.16 0.33 0.18 -0.04 4.32 4.95 1gjhA1 THR 178 HG23 0.14 -0.01 -0.13 -0.04 1.22 1.18 1gjhA1 GLU 179 H 0.25 0.45 -0.03 -0.55 8.60 8.72 1gjhA1 GLU 179 HA 0.12 0.01 0.43 -0.75 4.29 4.11 1gjhA1 GLU 179 HB2 0.30 0.10 0.28 -0.04 2.09 2.73 1gjhA1 GLU 179 HB3 0.19 -0.01 0.00 -0.04 1.99 2.13 1gjhA1 GLU 179 HG2 0.15 -0.03 0.02 -0.04 2.34 2.44 1gjhA1 GLU 179 HG3 0.22 -0.01 -0.01 -0.04 2.34 2.50 1gjhA1 TYR 180 H 0.43 0.62 -0.00 -0.55 8.29 8.79 1gjhA1 TYR 180 HA 0.18 0.10 0.40 -0.75 4.56 4.50 1gjhA1 TYR 180 HB2 0.28 0.02 0.03 -0.04 3.06 3.35 1gjhA1 TYR 180 HB3 0.22 0.00 0.08 -0.04 2.98 3.24 1gjhA1 TYR 180 HD2 -0.34 -0.01 -0.25 -0.04 7.15 6.51 1gjhA1 TYR 180 HE2 -0.77 0.01 -0.15 -0.04 6.85 5.90 1gjhA1 LEU 181 H 0.26 0.48 -0.07 -0.55 8.37 8.50 1gjhA1 LEU 181 HA -0.21 -0.00 0.37 -0.75 4.35 3.75 1gjhA1 LEU 181 HB2 0.13 0.13 0.19 -0.04 1.64 2.04 1gjhA1 LEU 181 HB3 0.20 0.06 0.20 -0.04 1.64 2.06 1gjhA1 LEU 181 HG 0.05 -0.10 0.04 -0.04 1.64 1.59 1gjhA1 LEU 181 HD13 0.12 0.01 -0.01 -0.04 0.93 1.01 1gjhA1 LEU 181 HD23 0.41 -0.02 -0.19 -0.04 0.89 1.06 1gjhA1 ASN 182 H 0.09 0.55 -0.41 -0.55 8.53 8.21 1gjhA1 ASN 182 HA 0.11 -0.14 0.67 -0.75 4.76 4.65 1gjhA1 ASN 182 HB2 0.14 -0.14 0.14 -0.04 2.88 2.97 1gjhA1 ASN 182 HB3 0.05 0.28 0.18 -0.04 2.79 3.26 1gjhA1 ASN 182 HD21 -0.01 0.04 -0.01 -0.04 7.03 7.01 1gjhA1 ASN 182 HD22 -0.12 0.00 -0.03 -0.04 7.74 7.54 1gjhA1 ARG 183 H -0.11 0.49 -0.08 -0.55 8.46 8.21 1gjhA1 ARG 183 HA -0.28 0.02 0.48 -0.75 4.34 3.81 1gjhA1 ARG 183 HB2 -0.30 0.06 0.26 -0.04 1.90 1.87 1gjhA1 ARG 183 HB3 -0.70 -0.05 0.12 -0.04 1.80 1.13 1gjhA1 ARG 183 HG2 -0.13 -0.09 0.06 -0.04 1.67 1.47 1gjhA1 ARG 183 HG3 -0.05 -0.00 0.02 -0.04 1.67 1.59 1gjhA1 ARG 183 HD2 -0.12 -0.02 0.01 -0.04 3.22 3.05 1gjhA1 ARG 183 HD3 -0.19 0.00 0.07 -0.04 3.22 3.05 1gjhA1 HIS 184 H -0.29 0.03 -0.59 -0.55 8.41 7.02 1gjhA1 HIS 184 HA -0.25 0.19 0.77 -0.75 4.63 4.59 1gjhA1 HIS 184 HB2 -0.91 -0.05 -0.09 -0.04 3.26 2.18 1gjhA1 HIS 184 HB3 -0.48 0.02 -0.00 -0.04 3.20 2.69 1gjhA1 HIS 184 HD2 -0.25 -0.01 0.03 -0.04 6.97 6.70 1gjhA1 HIS 184 HE1 -0.25 -0.07 -0.07 -0.04 7.75 7.32 1gjhA1 LEU 185 H -0.22 0.42 0.18 -0.55 8.37 8.20 1gjhA1 LEU 185 HA -0.19 0.12 0.76 -0.75 4.35 4.29 1gjhA1 LEU 185 HB2 -0.13 0.09 0.18 -0.04 1.64 1.73 1gjhA1 LEU 185 HB3 -0.23 -0.08 0.05 -0.04 1.64 1.34 1gjhA1 LEU 185 HG -0.40 0.05 0.16 -0.04 1.64 1.40 1gjhA1 LEU 185 HD13 -0.30 -0.02 0.04 -0.04 0.93 0.61 1gjhA1 LEU 185 HD23 -0.94 0.01 -0.14 -0.04 0.89 -0.22 1gjhA1 HIS 186 H 0.01 0.52 0.35 -0.55 8.41 8.74 1gjhA1 HIS 186 HA -0.17 -0.05 0.35 -0.75 4.63 4.01 1gjhA1 HIS 186 HB2 0.01 -0.09 0.21 -0.04 3.26 3.36 1gjhA1 HIS 186 HB3 -0.05 0.41 0.25 -0.04 3.20 3.77 1gjhA1 HIS 186 HD2 0.14 -0.09 0.04 -0.04 6.97 7.02 1gjhA1 HIS 186 HE1 0.02 0.05 -0.01 -0.04 7.75 7.77 1gjhA1 THR 187 H 0.03 0.14 -0.77 -0.55 8.28 7.14 1gjhA1 THR 187 HA 0.06 0.06 0.49 -0.75 4.39 4.25 1gjhA1 THR 187 HB -0.02 0.09 -0.08 -0.04 4.32 4.27 1gjhA1 THR 187 HG23 -0.02 0.01 -0.16 -0.04 1.22 1.02 1gjhA1 TRP 188 H 0.09 0.22 -0.11 -0.55 7.97 7.62 1gjhA1 TRP 188 HA -0.16 0.08 0.39 -0.75 4.62 4.18 1gjhA1 TRP 188 HB2 -0.18 0.09 0.15 -0.04 3.23 3.25 1gjhA1 TRP 188 HB3 -0.27 -0.02 0.11 -0.04 3.23 3.01 1gjhA1 TRP 188 HD1 -0.12 0.00 0.06 -0.04 7.22 7.12 1gjhA1 TRP 188 HE1 -0.12 0.04 0.08 -0.04 10.20 10.16 1gjhA1 TRP 188 HE3 -0.62 0.05 -0.73 -0.04 7.59 6.25 1gjhA1 TRP 188 HZ2 -0.23 0.03 0.08 -0.04 7.44 7.29 1gjhA1 TRP 188 HZ3 -2.12 -0.02 -0.08 -0.04 7.13 4.87 1gjhA1 TRP 188 HH2 -0.88 -0.04 0.04 -0.04 7.19 6.27 1gjhA1 ILE 189 H -0.02 0.69 -0.30 -0.55 8.25 8.07 1gjhA1 ILE 189 HA -0.10 0.13 0.44 -0.75 4.18 3.90 1gjhA1 ILE 189 HB -0.33 0.05 -0.09 -0.04 1.89 1.47 1gjhA1 ILE 189 HG12 0.03 0.01 -0.13 -0.04 1.49 1.35 1gjhA1 ILE 189 HG13 -0.14 0.01 -0.17 -0.04 1.21 0.87 1gjhA1 ILE 189 HG23 -0.59 -0.01 -0.38 -0.04 0.93 -0.10 1gjhA1 ILE 189 HD13 -0.52 -0.03 -0.17 -0.04 0.88 0.11 1gjhA1 GLN 190 H -0.28 0.53 -0.09 -0.55 8.47 8.09 1gjhA1 GLN 190 HA -0.17 -0.02 0.17 -0.75 4.36 3.59 1gjhA1 GLN 190 HB2 -0.52 0.09 0.21 -0.04 2.15 1.89 1gjhA1 GLN 190 HB3 -0.11 0.01 0.14 -0.04 2.02 2.01 1gjhA1 GLN 190 HG2 -0.06 0.05 0.01 -0.04 2.40 2.36 1gjhA1 GLN 190 HG3 -0.15 -0.11 0.05 -0.04 2.39 2.14 1gjhA1 GLN 190 HE21 0.05 -0.04 0.02 -0.04 6.97 6.96 1gjhA1 GLN 190 HE22 0.07 0.03 0.01 -0.04 7.69 7.75 1gjhA1 ASP 191 H -0.13 0.40 -0.07 -0.55 8.40 8.06 1gjhA1 ASP 191 HA -0.09 -0.01 0.33 -0.75 4.63 4.10 1gjhA1 ASP 191 HB2 -0.10 -0.03 0.15 -0.04 2.71 2.68 1gjhA1 ASP 191 HB3 -0.22 0.08 0.03 -0.04 2.70 2.55 1gjhA1 ASN 192 H -0.30 0.11 -1.12 -0.55 8.53 6.68 1gjhA1 ASN 192 HA -0.23 0.14 0.84 -0.75 4.76 4.76 1gjhA1 ASN 192 HB2 -0.76 -0.03 0.01 -0.04 2.88 2.06 1gjhA1 ASN 192 HB3 -0.83 0.13 0.22 -0.04 2.79 2.28 1gjhA1 ASN 192 HD21 -1.40 0.02 0.08 -0.04 7.03 5.68 1gjhA1 ASN 192 HD22 -0.33 -0.05 0.06 -0.04 7.74 7.38 1gjhA1 GLY 193 H -0.09 0.37 -0.32 -0.55 8.43 7.84 1gjhA1 GLY 193 HA2 0.01 -0.04 0.37 -0.51 4.01 3.84 1gjhA1 GLY 193 HA3 0.04 0.05 0.89 -0.51 4.01 4.48 1gjhA1 GLY 194 H 0.11 0.36 0.11 -0.55 8.43 8.46 1gjhA1 GLY 194 HA2 -0.14 0.07 -0.09 -0.51 4.01 3.33 1gjhA1 GLY 194 HA3 0.02 0.04 0.64 -0.51 4.01 4.20 1gjhA1 TRP 195 H -0.02 0.20 0.12 -0.55 7.97 7.72 1gjhA1 TRP 195 HA 0.02 0.16 0.45 -0.75 4.62 4.49 1gjhA1 TRP 195 HB2 -1.21 -0.03 0.12 -0.04 3.23 2.06 1gjhA1 TRP 195 HB3 -0.57 0.05 0.01 -0.04 3.23 2.67 1gjhA1 TRP 195 HD1 -0.19 -0.00 0.02 -0.04 7.22 7.01 1gjhA1 TRP 195 HE1 0.12 -0.01 -0.11 -0.04 10.20 10.16 1gjhA1 TRP 195 HE3 -0.09 -0.00 0.04 -0.04 7.59 7.49 1gjhA1 TRP 195 HZ2 0.20 -0.03 -0.07 -0.04 7.44 7.50 1gjhA1 TRP 195 HZ3 0.03 0.05 -0.05 -0.04 7.13 7.12 1gjhA1 TRP 195 HH2 0.43 0.05 -0.06 -0.04 7.19 7.57 1gjhA1 ASP 196 H 0.11 0.09 -0.17 -0.55 8.40 7.89 1gjhA1 ASP 196 HA 0.08 0.12 0.46 -0.75 4.63 4.53 1gjhA1 ASP 196 HB2 0.17 -0.00 0.03 -0.04 2.71 2.86 1gjhA1 ASP 196 HB3 0.14 0.02 -0.02 -0.04 2.70 2.80 1gjhA1 ALA 197 H 0.16 0.06 -0.52 -0.55 8.40 7.55 1gjhA1 ALA 197 HA 0.13 0.09 0.34 -0.75 4.34 4.15 1gjhA1 ALA 197 HB3 0.36 0.07 0.19 -0.04 1.41 1.99 1gjhA1 PHE 198 H 0.02 0.20 -0.47 -0.55 8.34 7.54 1gjhA1 PHE 198 HA -0.91 0.13 0.57 -0.75 4.62 3.65 1gjhA1 PHE 198 HB2 -3.71 -0.01 0.06 -0.04 3.15 -0.56 1gjhA1 PHE 198 HB3 -0.78 0.11 0.12 -0.04 3.06 2.47 1gjhA1 PHE 198 HD2 -0.99 -0.01 -0.05 -0.04 7.28 6.19 1gjhA1 PHE 198 HE2 -0.90 -0.02 -0.15 -0.04 7.38 6.27 1gjhA1 PHE 198 HZ -0.41 0.08 -0.16 -0.04 7.32 6.79 1gjhA1 VAL 199 H -0.05 0.20 -0.10 -0.55 8.24 7.74 1gjhA1 VAL 199 HA -0.40 0.09 0.31 -0.75 4.13 3.38 1gjhA1 VAL 199 HB 0.01 -0.04 0.12 -0.04 2.12 2.18 1gjhA1 VAL 199 HG13 -0.00 0.05 -0.16 -0.04 0.97 0.82 1gjhA1 VAL 199 HG23 -0.03 -0.02 -0.13 -0.04 0.95 0.73 1gjhA1 GLU 200 H -0.08 0.35 -0.50 -0.55 8.60 7.82 1gjhA1 GLU 200 HA -0.04 0.09 0.53 -0.75 4.29 4.11 1gjhA1 GLU 200 HB2 0.01 0.10 0.06 -0.04 2.09 2.23 1gjhA1 GLU 200 HB3 0.01 0.05 -0.07 -0.04 1.99 1.94 1gjhA1 GLU 200 HG2 -0.00 0.02 0.06 -0.04 2.34 2.37 1gjhA1 GLU 200 HG3 0.01 -0.05 -0.03 -0.04 2.34 2.23 1gjhA1 LEU 201 H -0.10 0.20 -0.26 -0.55 8.37 7.66 1gjhA1 LEU 201 HA -0.07 0.10 0.58 -0.75 4.35 4.22 1gjhA1 LEU 201 HB2 0.07 0.04 0.18 -0.04 1.64 1.89 1gjhA1 LEU 201 HB3 -0.06 -0.04 0.08 -0.04 1.64 1.58 1gjhA1 LEU 201 HG 0.10 0.03 0.08 -0.04 1.64 1.81 1gjhA1 LEU 201 HD13 0.45 -0.05 0.05 -0.04 0.93 1.34 1gjhA1 LEU 201 HD23 0.10 -0.01 0.04 -0.04 0.89 0.99 1gjhA1 TYR 202 H -0.19 0.34 -0.26 -0.55 8.29 7.63 1gjhA1 TYR 202 HA -0.19 0.21 0.79 -0.75 4.56 4.62 1gjhA1 TYR 202 HB2 -0.99 0.00 0.02 -0.04 3.06 2.05 1gjhA1 TYR 202 HB3 -0.31 -0.03 0.12 -0.04 2.98 2.72 1gjhA1 TYR 202 HD2 -0.37 0.09 -0.04 -0.04 7.15 6.79 1gjhA1 TYR 202 HE2 0.04 -0.03 -0.04 -0.04 6.85 6.79 1gjhA1 GLY 203 H -0.11 0.14 -0.59 -0.55 8.43 7.32 1gjhA1 GLY 203 HA2 -0.07 0.06 0.42 -0.51 4.01 3.91 1gjhA1 GLY 203 HA3 -0.06 -0.03 0.33 -0.51 4.01 3.74 1gjhA1 PRO 204 HA -0.01 0.04 0.29 -0.51 4.44 4.25 1gjhA1 PRO 204 HB2 -0.01 -0.11 -0.17 -0.04 2.28 1.95 1gjhA1 PRO 204 HB3 -0.01 0.03 0.05 -0.04 2.02 2.05 1gjhA1 PRO 204 HG2 -0.01 -0.01 0.04 -0.04 2.03 2.01 1gjhA1 PRO 204 HG3 -0.01 0.06 0.09 -0.04 2.03 2.13 1gjhA1 PRO 204 HD2 -0.03 -0.01 0.20 -0.04 3.68 3.79 1gjhA1 PRO 204 HD3 -0.05 0.33 0.28 -0.04 3.65 4.16 1gjhA1 SER 205 H -0.01 0.10 0.07 -0.55 8.46 8.08 1gjhA1 SER 205 HA -0.02 0.03 0.36 -0.75 4.49 4.12 1gjhA1 SER 205 HB2 -0.01 -0.01 0.15 -0.04 3.95 4.04 1gjhA1 SER 205 HB3 -0.01 0.02 0.15 -0.04 3.93 4.06 1gjhA1 MET 206 H -0.02 0.18 0.26 -0.55 8.47 8.35 1gjhA1 MET 206 HA -0.01 -0.02 0.37 -0.75 4.52 4.10 1gjhA1 MET 206 HB2 -0.01 -0.03 0.01 -0.04 2.15 2.08 1gjhA1 MET 206 HB3 -0.01 0.11 -0.05 -0.04 2.03 2.04 1gjhA1 MET 206 HG2 -0.00 -0.02 0.01 -0.04 2.63 2.57 1gjhA1 MET 206 HG3 -0.00 0.02 0.00 -0.04 2.56 2.54 1gjhA1 MET 206 HE3 -0.01 0.00 0.03 -0.04 2.10 2.09 1gjhA1 ARG 207 H -0.01 0.18 -0.14 -0.55 8.46 7.94 1gjhA1 ARG 207 HA -0.01 -0.01 0.10 -0.75 4.34 3.67 1gjhA1 ARG 207 HB2 -0.00 0.25 0.07 -0.04 1.90 2.17 1gjhA1 ARG 207 HB3 -0.00 -0.06 0.03 -0.04 1.80 1.72 1gjhA1 ARG 207 HG2 -0.00 -0.03 -0.07 -0.04 1.67 1.53 1gjhA1 ARG 207 HG3 -0.00 -0.11 -0.39 -0.04 1.67 1.12 1gjhA1 ARG 207 HD2 -0.00 0.07 -0.09 -0.04 3.22 3.16 1gjhA1 ARG 207 HD3 0.00 -0.04 -0.06 -0.04 3.22 3.08