============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TRP 14 1.040 3.147 -0.889 -12.765 -99.200 -91.000 TRP6 14 1.020 5.450 -1.217 -12.371 -99.200 -91.000 HIS 16 0.900 4.598 6.762 -7.770 -99.200 -91.000 PHE 17 1.000 6.173 1.206 1.137 -99.200 -91.000 TRP 35 1.040 5.673 10.466 -2.578 -99.200 -91.000 TRP6 35 1.020 3.621 9.627 -1.772 -99.200 -91.000 TYR 39 0.840 1.948 -4.701 -10.400 -99.200 -91.000 HIS 45 0.900 -6.959 -11.505 6.004 -99.200 -91.000 TYR 48 0.840 2.163 -10.909 0.144 -99.200 -91.000 TYR 50 0.840 5.585 -8.614 -5.423 -99.200 -91.000 TYR 77 0.840 -0.182 15.033 4.285 -99.200 -91.000 PHE 86 1.000 -4.066 4.423 -1.621 -99.200 -91.000 PHE 97 1.000 0.716 1.869 0.272 -99.200 -91.000 TRP 108 1.040 -5.003 0.383 -5.645 -99.200 -91.000 TRP6 108 1.020 -4.155 -1.714 -4.973 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dhjA4 GLY 1 HA2 -0.01 -0.04 0.15 -0.51 4.01 3.59 2dhjA4 GLY 1 HA3 -0.01 -0.01 0.18 -0.51 4.01 3.66 2dhjA4 SER 2 H -0.02 0.15 0.03 -0.55 8.46 8.08 2dhjA4 SER 2 HA -0.02 0.09 0.75 -0.75 4.49 4.56 2dhjA4 SER 2 HB2 -0.01 0.03 0.07 -0.04 3.95 3.99 2dhjA4 SER 2 HB3 -0.01 0.01 0.18 -0.04 3.93 4.06 2dhjA4 SER 3 H -0.03 0.24 0.12 -0.55 8.46 8.25 2dhjA4 SER 3 HA -0.03 0.12 0.51 -0.75 4.49 4.33 2dhjA4 SER 3 HB2 -0.04 -0.08 0.13 -0.04 3.95 3.92 2dhjA4 SER 3 HB3 -0.06 0.04 -0.04 -0.04 3.93 3.83 2dhjA4 GLY 4 H -0.03 0.00 0.07 -0.55 8.43 7.92 2dhjA4 GLY 4 HA2 -0.02 0.01 0.26 -0.51 4.01 3.74 2dhjA4 GLY 4 HA3 -0.03 0.25 0.94 -0.51 4.01 4.66 2dhjA4 SER 5 H -0.03 0.12 0.19 -0.55 8.46 8.19 2dhjA4 SER 5 HA -0.03 0.21 0.98 -0.75 4.49 4.89 2dhjA4 SER 5 HB2 -0.05 0.07 -0.01 -0.04 3.95 3.92 2dhjA4 SER 5 HB3 -0.03 -0.01 0.13 -0.04 3.93 3.97 2dhjA4 SER 6 H -0.02 0.20 0.07 -0.55 8.46 8.17 2dhjA4 SER 6 HA -0.01 0.22 0.87 -0.75 4.49 4.82 2dhjA4 SER 6 HB2 -0.00 -0.00 0.10 -0.04 3.95 4.00 2dhjA4 SER 6 HB3 -0.00 -0.00 0.22 -0.04 3.93 4.11 2dhjA4 GLY 7 H -0.01 0.27 -0.28 -0.55 8.43 7.85 2dhjA4 GLY 7 HA2 -0.01 0.14 0.49 -0.51 4.01 4.13 2dhjA4 GLY 7 HA3 -0.00 0.05 0.27 -0.51 4.01 3.82 2dhjA4 ASP 8 H -0.00 0.19 0.07 -0.55 8.40 8.11 2dhjA4 ASP 8 HA -0.00 0.18 0.62 -0.75 4.63 4.68 2dhjA4 ASP 8 HB2 -0.00 -0.01 0.08 -0.04 2.71 2.73 2dhjA4 ASP 8 HB3 0.01 0.04 0.10 -0.04 2.70 2.80 2dhjA4 ALA 9 H 0.01 0.09 -0.80 -0.55 8.40 7.15 2dhjA4 ALA 9 HA 0.04 0.13 1.00 -0.75 4.34 4.75 2dhjA4 ALA 9 HB3 0.08 0.03 -0.10 -0.04 1.41 1.37 2dhjA4 ALA 10 H -0.01 0.14 0.22 -0.55 8.40 8.20 2dhjA4 ALA 10 HA -0.06 0.01 0.35 -0.75 4.34 3.88 2dhjA4 ALA 10 HB3 -0.06 0.01 0.04 -0.04 1.41 1.36 2dhjA4 LYS 11 H -0.05 0.29 -0.09 -0.55 8.42 8.02 2dhjA4 LYS 11 HA -0.27 0.16 0.66 -0.75 4.32 4.11 2dhjA4 LYS 11 HB2 -0.53 0.06 -0.26 -0.04 1.87 1.09 2dhjA4 LYS 11 HB3 -0.93 -0.05 -0.10 -0.04 1.79 0.68 2dhjA4 LYS 11 HG2 -2.52 0.01 -0.11 -0.04 1.46 -1.20 2dhjA4 LYS 11 HG3 -0.76 -0.00 0.13 -0.04 1.46 0.78 2dhjA4 LYS 11 HD2 -0.71 0.04 -0.09 -0.04 1.69 0.89 2dhjA4 LYS 11 HD3 -1.29 -0.01 -0.15 -0.04 1.68 0.19 2dhjA4 LYS 11 HE2 -1.07 -0.08 -0.33 -0.04 2.99 1.47 2dhjA4 LYS 11 HE3 -2.98 0.01 -0.11 -0.04 2.99 -0.13 2dhjA4 GLU 12 H -0.24 0.27 0.19 -0.55 8.60 8.27 2dhjA4 GLU 12 HA 0.40 0.24 0.72 -0.75 4.29 4.89 2dhjA4 GLU 12 HB2 0.34 -0.00 0.04 -0.04 2.09 2.43 2dhjA4 GLU 12 HB3 0.17 0.06 -0.23 -0.04 1.99 1.96 2dhjA4 GLU 12 HG2 0.05 -0.03 -0.05 -0.04 2.34 2.27 2dhjA4 GLU 12 HG3 0.21 -0.01 -0.24 -0.04 2.34 2.25 2dhjA4 GLY 13 H -0.35 0.37 0.15 -0.55 8.43 8.06 2dhjA4 GLY 13 HA2 -0.21 -0.03 0.33 -0.51 4.01 3.60 2dhjA4 GLY 13 HA3 0.19 0.15 0.58 -0.51 4.01 4.41 2dhjA4 TRP 14 H 0.21 0.12 0.12 -0.55 7.97 7.87 2dhjA4 TRP 14 HA -0.17 -0.01 0.46 -0.75 4.62 4.14 2dhjA4 TRP 14 HB2 -0.00 -0.01 0.14 -0.04 3.23 3.32 2dhjA4 TRP 14 HB3 -0.05 0.04 -0.07 -0.04 3.23 3.11 2dhjA4 TRP 14 HD1 0.16 -0.01 0.06 -0.04 7.22 7.39 2dhjA4 TRP 14 HE1 0.25 0.00 -0.01 -0.04 10.20 10.40 2dhjA4 TRP 14 HE3 0.05 0.00 -0.17 -0.04 7.59 7.44 2dhjA4 TRP 14 HZ2 0.09 -0.07 0.00 -0.04 7.44 7.42 2dhjA4 TRP 14 HZ3 0.11 0.24 0.01 -0.04 7.13 7.45 2dhjA4 TRP 14 HH2 0.09 -0.04 0.07 -0.04 7.19 7.26 2dhjA4 LEU 15 H -0.03 0.22 0.19 -0.55 8.37 8.21 2dhjA4 LEU 15 HA -0.01 0.18 0.82 -0.75 4.35 4.59 2dhjA4 LEU 15 HB2 -0.15 -0.01 0.05 -0.04 1.64 1.49 2dhjA4 LEU 15 HB3 0.00 0.04 -0.02 -0.04 1.64 1.62 2dhjA4 LEU 15 HG -0.22 0.01 -0.61 -0.04 1.64 0.77 2dhjA4 LEU 15 HD13 -1.71 -0.01 -0.15 -0.04 0.93 -0.99 2dhjA4 LEU 15 HD23 0.04 0.09 0.03 -0.04 0.89 1.01 2dhjA4 HIS 16 H 0.09 0.28 0.11 -0.55 8.41 8.34 2dhjA4 HIS 16 HA 0.19 0.15 0.55 -0.75 4.63 4.77 2dhjA4 HIS 16 HB2 0.01 -0.08 0.14 -0.04 3.26 3.29 2dhjA4 HIS 16 HB3 0.34 -0.02 -0.17 -0.04 3.20 3.31 2dhjA4 HIS 16 HD2 0.15 -0.01 -0.41 -0.04 6.97 6.66 2dhjA4 HIS 16 HE1 -0.03 0.02 -0.11 -0.04 7.75 7.59 2dhjA4 PHE 17 H 0.27 0.71 0.44 -0.55 8.34 9.21 2dhjA4 PHE 17 HA -0.56 0.28 0.91 -0.75 4.62 4.49 2dhjA4 PHE 17 HB2 -0.08 -0.00 0.06 -0.04 3.15 3.09 2dhjA4 PHE 17 HB3 -0.05 0.04 0.26 -0.04 3.06 3.27 2dhjA4 PHE 17 HD2 -0.41 0.01 -0.01 -0.04 7.28 6.83 2dhjA4 PHE 17 HE2 -0.10 -0.01 -0.07 -0.04 7.38 7.15 2dhjA4 PHE 17 HZ -0.10 0.00 -0.06 -0.04 7.32 7.12 2dhjA4 ARG 18 H -0.80 0.71 0.25 -0.55 8.46 8.07 2dhjA4 ARG 18 HA -0.69 0.26 0.96 -0.75 4.34 4.11 2dhjA4 ARG 18 HB2 -1.13 -0.14 -0.11 -0.04 1.90 0.47 2dhjA4 ARG 18 HB3 -1.63 -0.07 0.10 -0.04 1.80 0.16 2dhjA4 ARG 18 HG2 -0.82 0.09 -0.31 -0.04 1.67 0.59 2dhjA4 ARG 18 HG3 -0.80 0.15 -0.21 -0.04 1.67 0.77 2dhjA4 ARG 18 HD2 -2.53 -0.10 -0.09 -0.04 3.22 0.46 2dhjA4 ARG 18 HD3 -2.05 -0.07 -0.08 -0.04 3.22 0.98 2dhjA4 PRO 19 HA -0.54 -0.01 0.62 -0.51 4.44 3.99 2dhjA4 PRO 19 HB2 -0.17 0.03 -0.15 -0.04 2.28 1.95 2dhjA4 PRO 19 HB3 -0.20 0.02 0.03 -0.04 2.02 1.83 2dhjA4 PRO 19 HG2 -0.24 0.02 0.02 -0.04 2.03 1.79 2dhjA4 PRO 19 HG3 -0.05 0.01 0.01 -0.04 2.03 1.96 2dhjA4 PRO 19 HD2 -0.53 0.16 0.20 -0.04 3.68 3.47 2dhjA4 PRO 19 HD3 -1.59 0.18 -0.08 -0.04 3.65 2.11 2dhjA4 LEU 20 H -0.22 0.66 0.43 -0.55 8.37 8.69 2dhjA4 LEU 20 HA -0.21 0.15 0.70 -0.75 4.35 4.24 2dhjA4 LEU 20 HB2 -0.12 0.01 0.02 -0.04 1.64 1.51 2dhjA4 LEU 20 HB3 -0.10 -0.02 -0.03 -0.04 1.64 1.45 2dhjA4 LEU 20 HG -0.20 -0.00 -0.18 -0.04 1.64 1.22 2dhjA4 LEU 20 HD13 -0.05 -0.01 -0.06 -0.04 0.93 0.77 2dhjA4 LEU 20 HD23 -0.19 0.02 -0.11 -0.04 0.89 0.56 2dhjA4 VAL 21 H -0.09 0.31 0.28 -0.55 8.24 8.20 2dhjA4 VAL 21 HA -0.06 0.15 0.93 -0.75 4.13 4.39 2dhjA4 VAL 21 HB -0.03 0.10 -0.01 -0.04 2.12 2.15 2dhjA4 VAL 21 HG13 -0.04 0.01 -0.03 -0.04 0.97 0.86 2dhjA4 VAL 21 HG23 -0.04 -0.05 0.09 -0.04 0.95 0.92 2dhjA4 THR 22 H -0.03 0.07 0.18 -0.55 8.28 7.95 2dhjA4 THR 22 HA -0.00 0.23 0.91 -0.75 4.39 4.78 2dhjA4 THR 22 HB 0.00 0.03 -0.00 -0.04 4.32 4.30 2dhjA4 THR 22 HG23 0.00 0.02 -0.28 -0.04 1.22 0.93 2dhjA4 ASP 23 H -0.02 -0.00 0.22 -0.55 8.40 8.05 2dhjA4 ASP 23 HA -0.01 0.23 0.65 -0.75 4.63 4.74 2dhjA4 ASP 23 HB2 -0.01 -0.02 0.07 -0.04 2.71 2.71 2dhjA4 ASP 23 HB3 -0.01 0.03 0.10 -0.04 2.70 2.77 2dhjA4 LYS 24 H -0.01 0.17 0.03 -0.55 8.42 8.06 2dhjA4 LYS 24 HA -0.01 0.20 0.93 -0.75 4.32 4.69 2dhjA4 LYS 24 HB2 -0.01 0.06 0.00 -0.04 1.87 1.89 2dhjA4 LYS 24 HB3 -0.00 0.00 0.22 -0.04 1.79 1.97 2dhjA4 LYS 24 HG2 -0.01 -0.01 0.01 -0.04 1.46 1.42 2dhjA4 LYS 24 HG3 -0.01 0.02 0.04 -0.04 1.46 1.46 2dhjA4 LYS 24 HD2 -0.00 0.05 0.01 -0.04 1.69 1.70 2dhjA4 LYS 24 HD3 -0.00 -0.01 0.03 -0.04 1.68 1.66 2dhjA4 LYS 24 HE2 -0.00 -0.00 0.01 -0.04 2.99 2.95 2dhjA4 LYS 24 HE3 -0.00 -0.02 0.00 -0.04 2.99 2.93 2dhjA4 GLY 25 H -0.01 0.18 -0.08 -0.55 8.43 7.97 2dhjA4 GLY 25 HA2 -0.01 0.03 0.32 -0.51 4.01 3.84 2dhjA4 GLY 25 HA3 -0.01 0.14 0.56 -0.51 4.01 4.19 2dhjA4 LYS 26 H -0.01 0.16 0.07 -0.55 8.42 8.08 2dhjA4 LYS 26 HA -0.01 0.22 0.72 -0.75 4.32 4.49 2dhjA4 LYS 26 HB2 -0.01 0.06 -0.34 -0.04 1.87 1.55 2dhjA4 LYS 26 HB3 -0.01 -0.15 -0.03 -0.04 1.79 1.56 2dhjA4 LYS 26 HG2 -0.00 -0.05 -0.04 -0.04 1.46 1.32 2dhjA4 LYS 26 HG3 -0.00 0.08 0.11 -0.04 1.46 1.60 2dhjA4 LYS 26 HD2 -0.00 -0.06 -0.05 -0.04 1.69 1.54 2dhjA4 LYS 26 HD3 -0.00 0.03 -0.02 -0.04 1.68 1.64 2dhjA4 LYS 26 HE2 -0.00 0.14 -0.04 -0.04 2.99 3.04 2dhjA4 LYS 26 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 2dhjA4 ARG 27 H -0.01 0.22 0.06 -0.55 8.46 8.18 2dhjA4 ARG 27 HA -0.01 0.22 0.74 -0.75 4.34 4.54 2dhjA4 ARG 27 HB2 -0.01 -0.01 0.05 -0.04 1.90 1.89 2dhjA4 ARG 27 HB3 -0.01 0.01 0.16 -0.04 1.80 1.93 2dhjA4 ARG 27 HG2 -0.01 0.05 0.12 -0.04 1.67 1.80 2dhjA4 ARG 27 HG3 -0.01 0.01 0.04 -0.04 1.67 1.67 2dhjA4 ARG 27 HD2 -0.01 -0.02 0.03 -0.04 3.22 3.19 2dhjA4 ARG 27 HD3 -0.01 0.00 0.06 -0.04 3.22 3.23 2dhjA4 VAL 28 H -0.01 0.01 -0.53 -0.55 8.24 7.16 2dhjA4 VAL 28 HA -0.00 0.25 0.90 -0.75 4.13 4.52 2dhjA4 VAL 28 HB -0.00 -0.01 -0.08 -0.04 2.12 1.99 2dhjA4 VAL 28 HG13 -0.00 -0.04 -0.06 -0.04 0.97 0.83 2dhjA4 VAL 28 HG23 -0.00 0.01 -0.04 -0.04 0.95 0.88 2dhjA4 GLY 29 H -0.01 -0.10 0.05 -0.55 8.43 7.82 2dhjA4 GLY 29 HA2 -0.01 0.05 0.40 -0.51 4.01 3.94 2dhjA4 GLY 29 HA3 -0.01 -0.03 0.35 -0.51 4.01 3.80 2dhjA4 GLY 30 H -0.02 0.03 0.13 -0.55 8.43 8.03 2dhjA4 GLY 30 HA2 -0.01 0.08 0.33 -0.51 4.01 3.90 2dhjA4 GLY 30 HA3 -0.03 0.02 0.30 -0.51 4.01 3.79 2dhjA4 SER 31 H -0.02 0.15 0.08 -0.55 8.46 8.12 2dhjA4 SER 31 HA -0.03 0.18 0.87 -0.75 4.49 4.76 2dhjA4 SER 31 HB2 -0.02 -0.02 0.17 -0.04 3.95 4.05 2dhjA4 SER 31 HB3 -0.02 0.02 0.03 -0.04 3.93 3.92 2dhjA4 ILE 32 H -0.05 0.25 0.01 -0.55 8.25 7.91 2dhjA4 ILE 32 HA -0.09 0.08 0.28 -0.75 4.18 3.70 2dhjA4 ILE 32 HB -0.04 0.07 -0.08 -0.04 1.89 1.80 2dhjA4 ILE 32 HG12 -0.05 0.02 0.03 -0.04 1.49 1.46 2dhjA4 ILE 32 HG13 -0.05 -0.06 -0.00 -0.04 1.21 1.06 2dhjA4 ILE 32 HG23 -0.06 0.01 0.05 -0.04 0.93 0.88 2dhjA4 ILE 32 HD13 -0.03 0.00 -0.06 -0.04 0.88 0.75 2dhjA4 ARG 33 H -0.07 -0.10 -0.55 -0.55 8.46 7.19 2dhjA4 ARG 33 HA -0.04 0.10 0.38 -0.75 4.34 4.03 2dhjA4 ARG 33 HB2 -0.07 -0.02 -0.02 -0.04 1.90 1.75 2dhjA4 ARG 33 HB3 -0.03 0.08 0.03 -0.04 1.80 1.84 2dhjA4 ARG 33 HG2 -0.02 0.10 -0.02 -0.04 1.67 1.69 2dhjA4 ARG 33 HG3 -0.04 -0.20 -0.07 -0.04 1.67 1.32 2dhjA4 ARG 33 HD2 -0.01 -0.08 0.04 -0.04 3.22 3.13 2dhjA4 ARG 33 HD3 -0.01 0.05 -0.00 -0.04 3.22 3.22 2dhjA4 PRO 34 HA -0.04 0.06 0.39 -0.51 4.44 4.34 2dhjA4 PRO 34 HB2 0.10 0.04 0.06 -0.04 2.28 2.44 2dhjA4 PRO 34 HB3 0.06 0.01 0.13 -0.04 2.02 2.17 2dhjA4 PRO 34 HG2 0.04 0.07 0.01 -0.04 2.03 2.10 2dhjA4 PRO 34 HG3 0.03 0.01 0.08 -0.04 2.03 2.10 2dhjA4 PRO 34 HD2 -0.00 0.03 0.19 -0.04 3.68 3.86 2dhjA4 PRO 34 HD3 -0.00 0.17 0.21 -0.04 3.65 3.98 2dhjA4 TRP 35 H 0.32 0.03 0.08 -0.55 7.97 7.86 2dhjA4 TRP 35 HA -0.12 0.06 0.21 -0.75 4.62 4.01 2dhjA4 TRP 35 HB2 -0.17 -0.02 -0.02 -0.04 3.23 2.97 2dhjA4 TRP 35 HB3 -0.09 -0.03 -0.18 -0.04 3.23 2.89 2dhjA4 TRP 35 HD1 -0.11 -0.03 0.06 -0.04 7.22 7.10 2dhjA4 TRP 35 HE1 -0.09 -0.01 -0.03 -0.04 10.20 10.02 2dhjA4 TRP 35 HE3 -0.12 0.04 -0.25 -0.04 7.59 7.23 2dhjA4 TRP 35 HZ2 -0.15 -0.00 -0.09 -0.04 7.44 7.16 2dhjA4 TRP 35 HZ3 -0.24 -0.04 -0.36 -0.04 7.13 6.45 2dhjA4 TRP 35 HH2 -0.21 -0.01 -0.19 -0.04 7.19 6.75 2dhjA4 LYS 36 H 0.13 0.27 -0.12 -0.55 8.42 8.14 2dhjA4 LYS 36 HA 0.18 0.15 0.92 -0.75 4.32 4.82 2dhjA4 LYS 36 HB2 0.23 0.20 0.29 -0.04 1.87 2.55 2dhjA4 LYS 36 HB3 0.17 -0.06 0.01 -0.04 1.79 1.87 2dhjA4 LYS 36 HG2 0.00 0.13 -0.14 -0.04 1.46 1.41 2dhjA4 LYS 36 HG3 0.07 -0.05 0.05 -0.04 1.46 1.49 2dhjA4 LYS 36 HD2 0.04 -0.07 -0.04 -0.04 1.69 1.58 2dhjA4 LYS 36 HD3 0.09 -0.07 -0.01 -0.04 1.68 1.65 2dhjA4 LYS 36 HE2 0.10 0.03 -0.06 -0.04 2.99 3.01 2dhjA4 LYS 36 HE3 0.03 0.34 -0.23 -0.04 2.99 3.09 2dhjA4 GLN 37 H 0.27 0.22 0.06 -0.55 8.47 8.47 2dhjA4 GLN 37 HA 0.13 0.06 0.57 -0.75 4.36 4.37 2dhjA4 GLN 37 HB2 0.40 -0.00 0.01 -0.04 2.15 2.51 2dhjA4 GLN 37 HB3 0.21 0.03 0.16 -0.04 2.02 2.38 2dhjA4 GLN 37 HG2 0.24 0.01 -0.21 -0.04 2.40 2.40 2dhjA4 GLN 37 HG3 -0.42 -0.03 -0.21 -0.04 2.39 1.70 2dhjA4 GLN 37 HE21 -0.13 -0.02 -0.15 -0.04 6.97 6.63 2dhjA4 GLN 37 HE22 -0.05 0.00 -0.07 -0.04 7.69 7.53 2dhjA4 MET 38 H 0.16 0.46 0.27 -0.55 8.47 8.81 2dhjA4 MET 38 HA 0.23 0.18 0.80 -0.75 4.52 4.97 2dhjA4 MET 38 HB2 0.06 -0.03 -0.47 -0.04 2.15 1.66 2dhjA4 MET 38 HB3 0.13 0.00 -0.26 -0.04 2.03 1.86 2dhjA4 MET 38 HG2 0.16 0.09 0.01 -0.04 2.63 2.85 2dhjA4 MET 38 HG3 0.01 -0.03 -0.03 -0.04 2.56 2.46 2dhjA4 MET 38 HE3 -0.09 -0.04 -0.21 -0.04 2.10 1.72 2dhjA4 TYR 39 H -0.15 0.25 0.09 -0.55 8.29 7.92 2dhjA4 TYR 39 HA -0.48 -0.15 0.33 -0.75 4.56 3.51 2dhjA4 TYR 39 HB2 -1.16 -0.03 -0.10 -0.04 3.06 1.72 2dhjA4 TYR 39 HB3 -0.24 0.07 0.03 -0.04 2.98 2.80 2dhjA4 TYR 39 HD2 -1.49 0.01 -0.23 -0.04 7.15 5.40 2dhjA4 TYR 39 HE2 -0.14 -0.00 -0.10 -0.04 6.85 6.57 2dhjA4 VAL 40 H -0.36 0.25 0.37 -0.55 8.24 7.95 2dhjA4 VAL 40 HA -0.07 0.10 0.94 -0.75 4.13 4.35 2dhjA4 VAL 40 HB -0.36 -0.01 0.15 -0.04 2.12 1.86 2dhjA4 VAL 40 HG13 -0.25 -0.03 -0.25 -0.04 0.97 0.41 2dhjA4 VAL 40 HG23 0.06 0.01 0.02 -0.04 0.95 1.00 2dhjA4 VAL 41 H 0.08 0.75 0.26 -0.55 8.24 8.78 2dhjA4 VAL 41 HA 0.30 0.13 1.07 -0.75 4.13 4.88 2dhjA4 VAL 41 HB 0.42 0.09 0.12 -0.04 2.12 2.72 2dhjA4 VAL 41 HG13 0.24 0.00 -0.10 -0.04 0.97 1.07 2dhjA4 VAL 41 HG23 0.48 0.00 -0.17 -0.04 0.95 1.23 2dhjA4 LEU 42 H 0.27 0.73 0.27 -0.55 8.37 9.10 2dhjA4 LEU 42 HA 0.07 0.17 1.00 -0.75 4.35 4.84 2dhjA4 LEU 42 HB2 0.38 0.01 -0.12 -0.04 1.64 1.86 2dhjA4 LEU 42 HB3 0.19 -0.06 0.13 -0.04 1.64 1.86 2dhjA4 LEU 42 HG 0.03 -0.06 -0.35 -0.04 1.64 1.21 2dhjA4 LEU 42 HD13 0.03 0.04 -0.24 -0.04 0.93 0.72 2dhjA4 LEU 42 HD23 0.06 0.01 -0.19 -0.04 0.89 0.72 2dhjA4 ARG 43 H 0.01 0.58 0.22 -0.55 8.46 8.71 2dhjA4 ARG 43 HA 0.05 0.02 1.05 -0.75 4.34 4.71 2dhjA4 ARG 43 HB2 0.44 0.00 0.11 -0.04 1.90 2.40 2dhjA4 ARG 43 HB3 0.18 0.04 0.05 -0.04 1.80 2.02 2dhjA4 ARG 43 HG2 0.11 0.05 0.01 -0.04 1.67 1.80 2dhjA4 ARG 43 HG3 0.26 -0.06 -0.36 -0.04 1.67 1.46 2dhjA4 ARG 43 HD2 0.10 -0.00 -0.13 -0.04 3.22 3.15 2dhjA4 ARG 43 HD3 0.14 -0.01 -0.06 -0.04 3.22 3.24 2dhjA4 GLY 44 H -0.05 0.13 0.14 -0.55 8.43 8.10 2dhjA4 GLY 44 HA2 -0.28 0.08 0.39 -0.51 4.01 3.68 2dhjA4 GLY 44 HA3 -0.18 0.02 0.56 -0.51 4.01 3.91 2dhjA4 HIS 45 H -0.10 0.16 0.27 -0.55 8.41 8.20 2dhjA4 HIS 45 HA -0.01 0.29 0.79 -0.75 4.63 4.94 2dhjA4 HIS 45 HB2 -0.01 -0.03 0.09 -0.04 3.26 3.27 2dhjA4 HIS 45 HB3 -0.01 -0.03 0.16 -0.04 3.20 3.28 2dhjA4 HIS 45 HD2 0.00 0.39 0.00 -0.04 6.97 7.32 2dhjA4 HIS 45 HE1 0.01 -0.00 0.01 -0.04 7.75 7.73 2dhjA4 SER 46 H -0.07 0.45 0.03 -0.55 8.46 8.31 2dhjA4 SER 46 HA -0.12 0.20 1.03 -0.75 4.49 4.85 2dhjA4 SER 46 HB2 -0.28 0.08 0.05 -0.04 3.95 3.76 2dhjA4 SER 46 HB3 -0.43 0.00 -0.09 -0.04 3.93 3.37 2dhjA4 LEU 47 H -0.25 0.41 0.25 -0.55 8.37 8.24 2dhjA4 LEU 47 HA -0.19 0.21 1.05 -0.75 4.35 4.66 2dhjA4 LEU 47 HB2 -0.11 -0.00 0.17 -0.04 1.64 1.66 2dhjA4 LEU 47 HB3 -0.13 0.01 -0.08 -0.04 1.64 1.40 2dhjA4 LEU 47 HG -0.08 -0.02 -0.24 -0.04 1.64 1.26 2dhjA4 LEU 47 HD13 -0.22 -0.00 -0.15 -0.04 0.93 0.52 2dhjA4 LEU 47 HD23 -0.07 0.01 -0.21 -0.04 0.89 0.57 2dhjA4 TYR 48 H -0.08 0.76 0.32 -0.55 8.29 8.75 2dhjA4 TYR 48 HA -0.22 0.08 0.97 -0.75 4.56 4.64 2dhjA4 TYR 48 HB2 0.08 0.01 0.13 -0.04 3.06 3.24 2dhjA4 TYR 48 HB3 -0.15 0.03 0.01 -0.04 2.98 2.83 2dhjA4 TYR 48 HD2 0.01 -0.01 -0.03 -0.04 7.15 7.07 2dhjA4 TYR 48 HE2 0.02 0.02 -0.03 -0.04 6.85 6.82 2dhjA4 LEU 49 H -0.32 0.13 0.11 -0.55 8.37 7.74 2dhjA4 LEU 49 HA -0.23 0.27 0.94 -0.75 4.35 4.58 2dhjA4 LEU 49 HB2 -0.33 -0.07 -0.02 -0.04 1.64 1.18 2dhjA4 LEU 49 HB3 -0.20 0.05 -0.05 -0.04 1.64 1.40 2dhjA4 LEU 49 HG -0.15 -0.03 -0.15 -0.04 1.64 1.27 2dhjA4 LEU 49 HD13 -0.33 -0.02 -0.10 -0.04 0.93 0.44 2dhjA4 LEU 49 HD23 -0.45 0.01 -0.04 -0.04 0.89 0.36 2dhjA4 TYR 50 H -0.03 0.61 0.03 -0.55 8.29 8.35 2dhjA4 TYR 50 HA -0.01 -0.06 0.69 -0.75 4.56 4.43 2dhjA4 TYR 50 HB2 -0.06 0.06 0.03 -0.04 3.06 3.04 2dhjA4 TYR 50 HB3 -0.05 -0.02 0.05 -0.04 2.98 2.92 2dhjA4 TYR 50 HD2 0.03 -0.07 -0.14 -0.04 7.15 6.93 2dhjA4 TYR 50 HE2 0.03 -0.00 -0.19 -0.04 6.85 6.65 2dhjA4 LYS 51 H 0.12 0.11 0.16 -0.55 8.42 8.25 2dhjA4 LYS 51 HA 0.14 0.10 0.51 -0.75 4.32 4.32 2dhjA4 LYS 51 HB2 0.10 -0.02 0.14 -0.04 1.87 2.05 2dhjA4 LYS 51 HB3 0.12 0.04 0.08 -0.04 1.79 1.99 2dhjA4 LYS 51 HG2 0.08 0.04 0.06 -0.04 1.46 1.59 2dhjA4 LYS 51 HG3 0.08 0.03 0.04 -0.04 1.46 1.57 2dhjA4 LYS 51 HD2 0.06 -0.06 0.11 -0.04 1.69 1.76 2dhjA4 LYS 51 HD3 0.07 0.05 0.12 -0.04 1.68 1.88 2dhjA4 LYS 51 HE2 0.03 -0.20 0.12 -0.04 2.99 2.90 2dhjA4 LYS 51 HE3 0.05 0.08 0.05 -0.04 2.99 3.13 2dhjA4 ASP 52 H 0.10 0.09 -0.12 -0.55 8.40 7.93 2dhjA4 ASP 52 HA 0.31 0.20 0.88 -0.75 4.63 5.28 2dhjA4 ASP 52 HB2 0.07 0.05 -0.03 -0.04 2.71 2.76 2dhjA4 ASP 52 HB3 0.09 -0.15 0.06 -0.04 2.70 2.67 2dhjA4 LYS 53 H 0.14 0.05 0.12 -0.55 8.42 8.18 2dhjA4 LYS 53 HA -0.60 0.18 0.58 -0.75 4.32 3.72 2dhjA4 LYS 53 HB2 0.19 -0.01 0.08 -0.04 1.87 2.10 2dhjA4 LYS 53 HB3 0.01 -0.07 0.11 -0.04 1.79 1.80 2dhjA4 LYS 53 HG2 -0.25 -0.01 -0.14 -0.04 1.46 1.02 2dhjA4 LYS 53 HG3 -0.94 0.03 -0.02 -0.04 1.46 0.50 2dhjA4 LYS 53 HD2 0.40 -0.02 -0.02 -0.04 1.69 2.02 2dhjA4 LYS 53 HD3 0.11 -0.00 -0.03 -0.04 1.68 1.72 2dhjA4 LYS 53 HE2 -0.00 0.01 -0.05 -0.04 2.99 2.91 2dhjA4 LYS 53 HE3 -0.14 -0.00 -0.06 -0.04 2.99 2.75 2dhjA4 ARG 54 H -0.02 -0.03 0.06 -0.55 8.46 7.91 2dhjA4 ARG 54 HA -0.10 0.02 0.32 -0.75 4.34 3.83 2dhjA4 ARG 54 HB2 -0.01 0.01 0.00 -0.04 1.90 1.86 2dhjA4 ARG 54 HB3 -0.04 0.00 0.07 -0.04 1.80 1.79 2dhjA4 ARG 54 HG2 0.00 -0.07 0.09 -0.04 1.67 1.65 2dhjA4 ARG 54 HG3 0.01 0.04 0.04 -0.04 1.67 1.72 2dhjA4 ARG 54 HD2 -0.01 0.03 0.03 -0.04 3.22 3.22 2dhjA4 ARG 54 HD3 -0.03 -0.01 0.04 -0.04 3.22 3.18 2dhjA4 GLU 55 H -0.09 0.07 0.14 -0.55 8.60 8.18 2dhjA4 GLU 55 HA -0.10 -0.03 0.37 -0.75 4.29 3.78 2dhjA4 GLU 55 HB2 -0.06 0.19 -0.31 -0.04 2.09 1.86 2dhjA4 GLU 55 HB3 -0.07 0.03 0.25 -0.04 1.99 2.15 2dhjA4 GLU 55 HG2 -0.04 -0.07 -0.05 -0.04 2.34 2.14 2dhjA4 GLU 55 HG3 -0.03 0.03 -0.04 -0.04 2.34 2.26 2dhjA4 GLN 56 H -0.19 0.01 -0.05 -0.55 8.47 7.69 2dhjA4 GLN 56 HA -0.63 0.29 0.54 -0.75 4.36 3.81 2dhjA4 GLN 56 HB2 -0.34 0.14 0.01 -0.04 2.15 1.93 2dhjA4 GLN 56 HB3 -0.24 -0.08 -0.00 -0.04 2.02 1.66 2dhjA4 GLN 56 HG2 -0.26 -0.10 -0.03 -0.04 2.40 1.98 2dhjA4 GLN 56 HG3 -0.46 0.02 0.04 -0.04 2.39 1.96 2dhjA4 GLN 56 HE21 -0.56 -0.12 -0.06 -0.04 6.97 6.18 2dhjA4 GLN 56 HE22 -0.44 0.02 -0.05 -0.04 7.69 7.17 2dhjA4 THR 57 H -0.16 -0.07 -0.61 -0.55 8.28 6.89 2dhjA4 THR 57 HA -0.11 0.10 0.49 -0.75 4.39 4.11 2dhjA4 THR 57 HB -0.06 0.04 -0.04 -0.04 4.32 4.21 2dhjA4 THR 57 HG23 -0.07 -0.01 -0.03 -0.04 1.22 1.07 2dhjA4 THR 58 H -0.09 0.00 -0.07 -0.55 8.28 7.57 2dhjA4 THR 58 HA -0.05 0.11 0.60 -0.75 4.39 4.30 2dhjA4 THR 58 HB 0.00 0.15 0.01 -0.04 4.32 4.44 2dhjA4 THR 58 HG23 -0.03 -0.02 -0.02 -0.04 1.22 1.11 2dhjA4 PRO 59 HA 0.10 0.06 0.31 -0.51 4.44 4.40 2dhjA4 PRO 59 HB2 0.02 0.06 0.05 -0.04 2.28 2.37 2dhjA4 PRO 59 HB3 -0.25 -0.02 0.08 -0.04 2.02 1.80 2dhjA4 PRO 59 HG2 0.00 0.13 -0.03 -0.04 2.03 2.10 2dhjA4 PRO 59 HG3 -0.04 -0.00 0.05 -0.04 2.03 1.99 2dhjA4 PRO 59 HD2 -0.02 0.05 0.16 -0.04 3.68 3.83 2dhjA4 PRO 59 HD3 -0.07 0.14 0.17 -0.04 3.65 3.84 2dhjA4 SER 60 H -0.01 -0.01 0.07 -0.55 8.46 7.97 2dhjA4 SER 60 HA -0.11 0.09 0.39 -0.75 4.49 4.10 2dhjA4 SER 60 HB2 -0.15 -0.14 0.01 -0.04 3.95 3.63 2dhjA4 SER 60 HB3 -0.04 0.23 -0.14 -0.04 3.93 3.94 2dhjA4 GLU 61 H 0.07 -0.02 0.18 -0.55 8.60 8.28 2dhjA4 GLU 61 HA 0.04 0.16 0.49 -0.75 4.29 4.23 2dhjA4 GLU 61 HB2 0.05 -0.21 0.23 -0.04 2.09 2.12 2dhjA4 GLU 61 HB3 0.04 0.01 0.04 -0.04 1.99 2.04 2dhjA4 GLU 61 HG2 0.11 0.10 0.09 -0.04 2.34 2.60 2dhjA4 GLU 61 HG3 0.06 -0.08 0.07 -0.04 2.34 2.35 2dhjA4 GLU 62 H 0.02 -0.09 0.07 -0.55 8.60 8.05 2dhjA4 GLU 62 HA 0.01 0.20 0.75 -0.75 4.29 4.50 2dhjA4 GLU 62 HB2 0.01 -0.13 0.15 -0.04 2.09 2.08 2dhjA4 GLU 62 HB3 0.01 0.03 0.00 -0.04 1.99 1.99 2dhjA4 GLU 62 HG2 0.02 0.07 -0.04 -0.04 2.34 2.35 2dhjA4 GLU 62 HG3 0.03 -0.08 -0.00 -0.04 2.34 2.24 2dhjA4 GLU 63 H -0.02 -0.10 0.03 -0.55 8.60 7.97 2dhjA4 GLU 63 HA -0.03 0.06 0.32 -0.75 4.29 3.88 2dhjA4 GLU 63 HB2 -0.14 -0.06 -0.03 -0.04 2.09 1.83 2dhjA4 GLU 63 HB3 -0.17 0.07 0.08 -0.04 1.99 1.93 2dhjA4 GLU 63 HG2 -0.02 -0.08 0.04 -0.04 2.34 2.24 2dhjA4 GLU 63 HG3 -0.10 0.01 -0.01 -0.04 2.34 2.20 2dhjA4 GLN 64 H -0.06 0.09 0.14 -0.55 8.47 8.09 2dhjA4 GLN 64 HA -0.01 0.29 0.90 -0.75 4.36 4.78 2dhjA4 GLN 64 HB2 0.00 0.04 0.09 -0.04 2.15 2.25 2dhjA4 GLN 64 HB3 -0.01 -0.00 -0.03 -0.04 2.02 1.94 2dhjA4 GLN 64 HG2 -0.01 -0.10 0.01 -0.04 2.40 2.26 2dhjA4 GLN 64 HG3 -0.02 0.11 -0.39 -0.04 2.39 2.05 2dhjA4 GLN 64 HE21 0.00 0.01 -0.06 -0.04 6.97 6.88 2dhjA4 GLN 64 HE22 0.01 -0.03 -0.01 -0.04 7.69 7.62 2dhjA4 PRO 65 HA -0.11 0.24 0.58 -0.51 4.44 4.65 2dhjA4 PRO 65 HB2 -0.08 -0.04 -0.08 -0.04 2.28 2.03 2dhjA4 PRO 65 HB3 0.12 0.02 0.06 -0.04 2.02 2.17 2dhjA4 PRO 65 HG2 0.05 0.00 0.09 -0.04 2.03 2.13 2dhjA4 PRO 65 HG3 0.18 0.05 0.07 -0.04 2.03 2.29 2dhjA4 PRO 65 HD2 0.03 0.10 0.23 -0.04 3.68 4.00 2dhjA4 PRO 65 HD3 0.06 0.19 0.19 -0.04 3.65 4.05 2dhjA4 ILE 66 H -0.14 0.31 0.31 -0.55 8.25 8.18 2dhjA4 ILE 66 HA -0.02 0.18 0.96 -0.75 4.18 4.54 2dhjA4 ILE 66 HB 0.00 -0.05 0.10 -0.04 1.89 1.90 2dhjA4 ILE 66 HG12 0.03 0.02 -0.08 -0.04 1.49 1.42 2dhjA4 ILE 66 HG13 -0.05 0.07 -0.15 -0.04 1.21 1.03 2dhjA4 ILE 66 HG23 0.04 0.00 -0.08 -0.04 0.93 0.86 2dhjA4 ILE 66 HD13 0.09 -0.00 -0.04 -0.04 0.88 0.88 2dhjA4 SER 67 H -0.01 0.19 0.13 -0.55 8.46 8.23 2dhjA4 SER 67 HA -0.02 0.15 0.69 -0.75 4.49 4.56 2dhjA4 SER 67 HB2 0.00 0.05 0.11 -0.04 3.95 4.07 2dhjA4 SER 67 HB3 0.00 -0.02 0.20 -0.04 3.93 4.07 2dhjA4 VAL 68 H 0.00 0.64 0.43 -0.55 8.24 8.76 2dhjA4 VAL 68 HA 0.03 0.06 0.52 -0.75 4.13 3.98 2dhjA4 VAL 68 HB 0.03 -0.01 -0.04 -0.04 2.12 2.06 2dhjA4 VAL 68 HG13 -0.01 -0.01 -0.18 -0.04 0.97 0.73 2dhjA4 VAL 68 HG23 0.04 0.02 -0.30 -0.04 0.95 0.67 2dhjA4 ASN 69 H 0.05 0.19 -0.09 -0.55 8.53 8.13 2dhjA4 ASN 69 HA 0.05 0.13 0.33 -0.75 4.76 4.51 2dhjA4 ASN 69 HB2 -0.02 -0.04 0.11 -0.04 2.88 2.90 2dhjA4 ASN 69 HB3 -0.03 -0.03 -0.02 -0.04 2.79 2.67 2dhjA4 ASN 69 HD21 -0.06 0.05 -0.38 -0.04 7.03 6.60 2dhjA4 ASN 69 HD22 -0.12 -0.04 -0.05 -0.04 7.74 7.49 2dhjA4 ALA 70 H 0.01 0.02 -0.63 -0.55 8.40 7.24 2dhjA4 ALA 70 HA 0.01 0.30 0.93 -0.75 4.34 4.83 2dhjA4 ALA 70 HB3 -0.00 -0.04 0.09 -0.04 1.41 1.41 2dhjA4 CYS 71 H 0.03 0.48 0.04 -0.55 8.50 8.49 2dhjA4 CYS 71 HA 0.03 0.17 1.09 -0.75 4.58 5.12 2dhjA4 CYS 71 HB2 0.05 0.03 -0.04 -0.04 2.97 2.98 2dhjA4 CYS 71 HB3 0.04 -0.13 0.03 -0.04 2.97 2.87 2dhjA4 LEU 72 H 0.05 0.52 0.33 -0.55 8.37 8.73 2dhjA4 LEU 72 HA 0.05 0.21 0.96 -0.75 4.35 4.81 2dhjA4 LEU 72 HB2 0.03 0.08 -0.07 -0.04 1.64 1.64 2dhjA4 LEU 72 HB3 0.04 -0.06 0.13 -0.04 1.64 1.71 2dhjA4 LEU 72 HG 0.05 0.09 -0.05 -0.04 1.64 1.69 2dhjA4 LEU 72 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.87 2dhjA4 LEU 72 HD23 0.05 -0.03 -0.33 -0.04 0.89 0.53 2dhjA4 ILE 73 H 0.06 0.23 0.18 -0.55 8.25 8.17 2dhjA4 ILE 73 HA 0.12 0.38 1.15 -0.75 4.18 5.07 2dhjA4 ILE 73 HB 0.08 0.03 0.09 -0.04 1.89 2.05 2dhjA4 ILE 73 HG12 0.20 0.01 -0.11 -0.04 1.49 1.54 2dhjA4 ILE 73 HG13 0.10 -0.07 -0.29 -0.04 1.21 0.91 2dhjA4 ILE 73 HG23 0.15 -0.04 -0.11 -0.04 0.93 0.88 2dhjA4 ILE 73 HD13 0.08 0.00 -0.08 -0.04 0.88 0.84 2dhjA4 ASP 74 H 0.14 0.69 0.28 -0.55 8.40 8.96 2dhjA4 ASP 74 HA 0.08 0.05 0.57 -0.75 4.63 4.58 2dhjA4 ASP 74 HB2 0.08 -0.02 -0.17 -0.04 2.71 2.56 2dhjA4 ASP 74 HB3 0.07 0.01 -0.12 -0.04 2.70 2.62 2dhjA4 ILE 75 H 0.09 0.16 0.10 -0.55 8.25 8.05 2dhjA4 ILE 75 HA 0.14 -0.04 0.47 -0.75 4.18 4.00 2dhjA4 ILE 75 HB 0.06 -0.02 0.19 -0.04 1.89 2.09 2dhjA4 ILE 75 HG12 0.08 -0.00 0.03 -0.04 1.49 1.56 2dhjA4 ILE 75 HG13 0.07 -0.04 0.12 -0.04 1.21 1.32 2dhjA4 ILE 75 HG23 0.06 0.06 -0.01 -0.04 0.93 1.00 2dhjA4 ILE 75 HD13 0.04 0.00 0.03 -0.04 0.88 0.91 2dhjA4 SER 76 H 0.09 -0.18 0.47 -0.55 8.46 8.30 2dhjA4 SER 76 HA 0.01 -0.00 0.35 -0.75 4.49 4.09 2dhjA4 SER 76 HB2 -0.04 -0.09 -0.24 -0.04 3.95 3.55 2dhjA4 SER 76 HB3 -0.12 0.12 -0.21 -0.04 3.93 3.67 2dhjA4 TYR 77 H -0.01 0.07 0.13 -0.55 8.29 7.92 2dhjA4 TYR 77 HA 0.04 0.07 0.46 -0.75 4.56 4.38 2dhjA4 TYR 77 HB2 0.03 -0.07 0.09 -0.04 3.06 3.06 2dhjA4 TYR 77 HB3 0.03 0.07 0.15 -0.04 2.98 3.18 2dhjA4 TYR 77 HD2 0.03 -0.07 0.08 -0.04 7.15 7.14 2dhjA4 TYR 77 HE2 0.02 0.02 0.00 -0.04 6.85 6.85 2dhjA4 SER 78 H 0.08 0.19 0.29 -0.55 8.46 8.47 2dhjA4 SER 78 HA 0.01 0.12 0.30 -0.75 4.49 4.17 2dhjA4 SER 78 HB2 0.03 0.00 0.09 -0.04 3.95 4.03 2dhjA4 SER 78 HB3 0.04 0.02 0.17 -0.04 3.93 4.12 2dhjA4 GLU 79 H 0.18 -0.12 -0.86 -0.55 8.60 7.25 2dhjA4 GLU 79 HA 0.09 0.01 0.25 -0.75 4.29 3.89 2dhjA4 GLU 79 HB2 0.31 -0.05 0.01 -0.04 2.09 2.32 2dhjA4 GLU 79 HB3 0.15 -0.00 -0.08 -0.04 1.99 2.01 2dhjA4 GLU 79 HG2 0.05 -0.00 -0.01 -0.04 2.34 2.34 2dhjA4 GLU 79 HG3 0.06 0.02 0.01 -0.04 2.34 2.38 2dhjA4 THR 80 H 0.24 0.49 -0.21 -0.55 8.28 8.26 2dhjA4 THR 80 HA 0.19 -0.11 0.37 -0.75 4.39 4.08 2dhjA4 THR 80 HB -0.08 -0.05 0.07 -0.04 4.32 4.22 2dhjA4 THR 80 HG23 -0.17 0.01 -0.09 -0.04 1.22 0.92 2dhjA4 LYS 81 H 0.07 0.05 0.23 -0.55 8.42 8.21 2dhjA4 LYS 81 HA 0.01 0.08 0.34 -0.75 4.32 3.99 2dhjA4 LYS 81 HB2 -0.02 -0.01 0.04 -0.04 1.87 1.84 2dhjA4 LYS 81 HB3 0.02 0.01 0.16 -0.04 1.79 1.94 2dhjA4 LYS 81 HG2 0.05 -0.10 0.07 -0.04 1.46 1.44 2dhjA4 LYS 81 HG3 -0.04 0.02 -0.11 -0.04 1.46 1.28 2dhjA4 LYS 81 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 2dhjA4 LYS 81 HD3 -0.00 0.01 0.00 -0.04 1.68 1.65 2dhjA4 LYS 81 HE2 0.03 0.00 0.02 -0.04 2.99 3.00 2dhjA4 LYS 81 HE3 0.04 0.03 0.06 -0.04 2.99 3.08 2dhjA4 ARG 82 H -0.04 -0.12 -0.64 -0.55 8.46 7.11 2dhjA4 ARG 82 HA -0.19 -0.04 0.40 -0.75 4.34 3.76 2dhjA4 ARG 82 HB2 -0.22 -0.02 -0.05 -0.04 1.90 1.57 2dhjA4 ARG 82 HB3 -0.49 0.04 -0.08 -0.04 1.80 1.22 2dhjA4 ARG 82 HG2 -1.24 -0.02 -0.04 -0.04 1.67 0.34 2dhjA4 ARG 82 HG3 -0.41 0.01 -0.03 -0.04 1.67 1.20 2dhjA4 ARG 82 HD2 0.02 -0.08 -0.05 -0.04 3.22 3.07 2dhjA4 ARG 82 HD3 0.22 0.01 -0.05 -0.04 3.22 3.36 2dhjA4 LYS 83 H -0.13 0.07 0.21 -0.55 8.42 8.01 2dhjA4 LYS 83 HA -0.04 0.24 0.86 -0.75 4.32 4.63 2dhjA4 LYS 83 HB2 -0.04 0.00 0.05 -0.04 1.87 1.85 2dhjA4 LYS 83 HB3 -0.01 -0.11 0.11 -0.04 1.79 1.74 2dhjA4 LYS 83 HG2 -0.02 0.12 -0.06 -0.04 1.46 1.46 2dhjA4 LYS 83 HG3 -0.05 0.07 0.08 -0.04 1.46 1.51 2dhjA4 LYS 83 HD2 -0.02 0.02 0.03 -0.04 1.69 1.68 2dhjA4 LYS 83 HD3 -0.02 -0.04 0.04 -0.04 1.68 1.61 2dhjA4 LYS 83 HE2 -0.01 -0.05 0.03 -0.04 2.99 2.92 2dhjA4 LYS 83 HE3 -0.01 -0.06 0.04 -0.04 2.99 2.92 2dhjA4 ASN 84 H 0.01 0.16 0.11 -0.55 8.53 8.26 2dhjA4 ASN 84 HA 0.06 -0.00 0.23 -0.75 4.76 4.30 2dhjA4 ASN 84 HB2 0.05 0.14 -0.18 -0.04 2.88 2.85 2dhjA4 ASN 84 HB3 0.07 -0.11 -0.33 -0.04 2.79 2.38 2dhjA4 ASN 84 HD21 0.03 -0.04 -0.04 -0.04 7.03 6.94 2dhjA4 ASN 84 HD22 0.01 0.05 -0.02 -0.04 7.74 7.75 2dhjA4 VAL 85 H 0.04 0.16 -0.23 -0.55 8.24 7.66 2dhjA4 VAL 85 HA 0.11 0.20 1.07 -0.75 4.13 4.75 2dhjA4 VAL 85 HB -0.17 -0.00 -0.26 -0.04 2.12 1.65 2dhjA4 VAL 85 HG13 -0.06 0.04 -0.19 -0.04 0.97 0.72 2dhjA4 VAL 85 HG23 0.10 0.02 -0.29 -0.04 0.95 0.73 2dhjA4 PHE 86 H -0.08 0.71 0.30 -0.55 8.34 8.72 2dhjA4 PHE 86 HA 0.06 -0.08 1.01 -0.75 4.62 4.85 2dhjA4 PHE 86 HB2 0.08 0.02 -0.11 -0.04 3.15 3.10 2dhjA4 PHE 86 HB3 0.07 -0.02 -0.12 -0.04 3.06 2.96 2dhjA4 PHE 86 HD2 0.07 -0.05 -0.17 -0.04 7.28 7.08 2dhjA4 PHE 86 HE2 -0.16 0.01 -0.26 -0.04 7.38 6.93 2dhjA4 PHE 86 HZ -0.51 0.01 -0.17 -0.04 7.32 6.61 2dhjA4 ARG 87 H 0.16 0.37 0.23 -0.55 8.46 8.66 2dhjA4 ARG 87 HA 0.02 0.13 0.97 -0.75 4.34 4.71 2dhjA4 ARG 87 HB2 0.03 -0.12 0.16 -0.04 1.90 1.93 2dhjA4 ARG 87 HB3 0.08 0.11 0.19 -0.04 1.80 2.14 2dhjA4 ARG 87 HG2 0.06 0.01 -0.12 -0.04 1.67 1.57 2dhjA4 ARG 87 HG3 0.01 0.12 0.14 -0.04 1.67 1.89 2dhjA4 ARG 87 HD2 0.07 0.02 -0.02 -0.04 3.22 3.25 2dhjA4 ARG 87 HD3 0.09 -0.09 0.03 -0.04 3.22 3.20 2dhjA4 LEU 88 H 0.10 0.42 0.29 -0.55 8.37 8.63 2dhjA4 LEU 88 HA 0.13 0.32 1.03 -0.75 4.35 5.08 2dhjA4 LEU 88 HB2 0.20 0.00 -0.20 -0.04 1.64 1.60 2dhjA4 LEU 88 HB3 0.35 -0.02 -0.04 -0.04 1.64 1.89 2dhjA4 LEU 88 HG 0.11 0.04 -0.26 -0.04 1.64 1.49 2dhjA4 LEU 88 HD13 0.02 -0.00 -0.20 -0.04 0.93 0.70 2dhjA4 LEU 88 HD23 0.23 -0.03 -0.34 -0.04 0.89 0.71 2dhjA4 THR 89 H 0.08 0.79 0.33 -0.55 8.28 8.93 2dhjA4 THR 89 HA 0.05 0.09 1.07 -0.75 4.39 4.84 2dhjA4 THR 89 HB 0.04 -0.01 0.15 -0.04 4.32 4.46 2dhjA4 THR 89 HG23 0.02 0.01 -0.11 -0.04 1.22 1.10 2dhjA4 THR 90 H 0.05 0.35 0.10 -0.55 8.28 8.23 2dhjA4 THR 90 HA 0.04 0.22 0.99 -0.75 4.39 4.88 2dhjA4 THR 90 HB 0.03 0.13 0.01 -0.04 4.32 4.45 2dhjA4 THR 90 HG23 0.08 0.00 -0.33 -0.04 1.22 0.93 2dhjA4 SER 91 H 0.02 0.33 0.14 -0.55 8.46 8.41 2dhjA4 SER 91 HA 0.01 0.05 0.28 -0.75 4.49 4.08 2dhjA4 SER 91 HB2 0.01 0.11 0.18 -0.04 3.95 4.21 2dhjA4 SER 91 HB3 0.01 -0.03 0.01 -0.04 3.93 3.88 2dhjA4 ASP 92 H 0.02 -0.07 -0.62 -0.55 8.40 7.18 2dhjA4 ASP 92 HA 0.01 0.07 0.50 -0.75 4.63 4.45 2dhjA4 ASP 92 HB2 0.02 -0.09 0.13 -0.04 2.71 2.73 2dhjA4 ASP 92 HB3 0.02 0.06 0.02 -0.04 2.70 2.76 2dhjA4 CYS 93 H 0.03 0.06 0.11 -0.55 8.50 8.15 2dhjA4 CYS 93 HA 0.01 0.13 0.64 -0.75 4.58 4.60 2dhjA4 CYS 93 HB2 0.04 -0.14 -0.01 -0.04 2.97 2.81 2dhjA4 CYS 93 HB3 0.01 0.24 0.20 -0.04 2.97 3.38 2dhjA4 GLU 94 H -0.01 0.16 0.26 -0.55 8.60 8.46 2dhjA4 GLU 94 HA 0.01 0.11 0.98 -0.75 4.29 4.63 2dhjA4 GLU 94 HB2 -0.01 0.03 0.15 -0.04 2.09 2.22 2dhjA4 GLU 94 HB3 -0.05 -0.09 0.13 -0.04 1.99 1.94 2dhjA4 GLU 94 HG2 0.01 -0.05 0.12 -0.04 2.34 2.38 2dhjA4 GLU 94 HG3 -0.01 -0.01 0.02 -0.04 2.34 2.29 2dhjA4 CYS 95 H -0.02 0.56 0.44 -0.55 8.50 8.93 2dhjA4 CYS 95 HA -0.33 -0.03 0.83 -0.75 4.58 4.29 2dhjA4 CYS 95 HB2 -0.13 0.04 -0.09 -0.04 2.97 2.75 2dhjA4 CYS 95 HB3 -0.80 -0.05 -0.16 -0.04 2.97 1.93 2dhjA4 LEU 96 H -0.75 0.39 0.14 -0.55 8.37 7.61 2dhjA4 LEU 96 HA -0.21 0.12 1.06 -0.75 4.35 4.57 2dhjA4 LEU 96 HB2 -0.83 0.14 0.13 -0.04 1.64 1.04 2dhjA4 LEU 96 HB3 -0.24 -0.02 -0.01 -0.04 1.64 1.32 2dhjA4 LEU 96 HG -0.25 0.00 -0.25 -0.04 1.64 1.11 2dhjA4 LEU 96 HD13 -0.28 0.00 -0.08 -0.04 0.93 0.53 2dhjA4 LEU 96 HD23 -0.07 -0.01 0.01 -0.04 0.89 0.78 2dhjA4 PHE 97 H -0.16 0.45 0.25 -0.55 8.34 8.33 2dhjA4 PHE 97 HA -0.05 0.41 0.96 -0.75 4.62 5.19 2dhjA4 PHE 97 HB2 -1.68 0.01 0.05 -0.04 3.15 1.48 2dhjA4 PHE 97 HB3 -0.71 0.02 -0.06 -0.04 3.06 2.27 2dhjA4 PHE 97 HD2 -0.18 -0.01 -0.24 -0.04 7.28 6.82 2dhjA4 PHE 97 HE2 0.04 0.00 -0.16 -0.04 7.38 7.21 2dhjA4 PHE 97 HZ 0.15 -0.01 -0.13 -0.04 7.32 7.29 2dhjA4 GLN 98 H 0.16 0.36 0.26 -0.55 8.47 8.70 2dhjA4 GLN 98 HA -0.06 0.13 0.94 -0.75 4.36 4.62 2dhjA4 GLN 98 HB2 -0.90 -0.03 -0.01 -0.04 2.15 1.16 2dhjA4 GLN 98 HB3 -0.14 -0.10 0.06 -0.04 2.02 1.79 2dhjA4 GLN 98 HG2 -0.14 0.23 0.07 -0.04 2.40 2.52 2dhjA4 GLN 98 HG3 -0.30 0.06 -0.10 -0.04 2.39 2.02 2dhjA4 GLN 98 HE21 -0.26 0.23 0.08 -0.04 6.97 6.98 2dhjA4 GLN 98 HE22 -0.42 -0.07 0.03 -0.04 7.69 7.20 2dhjA4 ALA 99 H 0.04 0.43 0.20 -0.55 8.40 8.52 2dhjA4 ALA 99 HA 0.14 0.16 0.81 -0.75 4.34 4.70 2dhjA4 ALA 99 HB3 0.22 0.04 -0.00 -0.04 1.41 1.63 2dhjA4 GLU 100 H 0.12 0.06 0.13 -0.55 8.60 8.36 2dhjA4 GLU 100 HA 0.04 0.23 0.81 -0.75 4.29 4.62 2dhjA4 GLU 100 HB2 0.08 0.04 0.12 -0.04 2.09 2.28 2dhjA4 GLU 100 HB3 0.06 -0.09 0.14 -0.04 1.99 2.06 2dhjA4 GLU 100 HG2 0.03 0.00 -0.01 -0.04 2.34 2.32 2dhjA4 GLU 100 HG3 0.04 0.04 0.02 -0.04 2.34 2.40 2dhjA4 ASP 101 H 0.07 0.06 0.18 -0.55 8.40 8.16 2dhjA4 ASP 101 HA 0.03 0.30 0.94 -0.75 4.63 5.14 2dhjA4 ASP 101 HB2 0.04 -0.16 0.09 -0.04 2.71 2.64 2dhjA4 ASP 101 HB3 0.03 0.04 0.12 -0.04 2.70 2.85 2dhjA4 ARG 102 H 0.03 0.26 0.15 -0.55 8.46 8.34 2dhjA4 ARG 102 HA 0.04 0.08 0.34 -0.75 4.34 4.05 2dhjA4 ARG 102 HB2 0.02 0.08 0.15 -0.04 1.90 2.11 2dhjA4 ARG 102 HB3 0.02 -0.03 0.14 -0.04 1.80 1.89 2dhjA4 ARG 102 HG2 0.02 -0.02 -0.19 -0.04 1.67 1.44 2dhjA4 ARG 102 HG3 0.03 0.03 0.03 -0.04 1.67 1.72 2dhjA4 ARG 102 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 2dhjA4 ARG 102 HD3 0.01 0.04 -0.03 -0.04 3.22 3.20 2dhjA4 ASP 103 H 0.02 0.10 -0.18 -0.55 8.40 7.79 2dhjA4 ASP 103 HA 0.00 0.10 0.37 -0.75 4.63 4.34 2dhjA4 ASP 103 HB2 0.01 -0.07 0.09 -0.04 2.71 2.70 2dhjA4 ASP 103 HB3 -0.00 0.09 -0.04 -0.04 2.70 2.71 2dhjA4 ASP 104 H 0.04 0.04 -0.20 -0.55 8.40 7.74 2dhjA4 ASP 104 HA 0.02 0.08 0.38 -0.75 4.63 4.36 2dhjA4 ASP 104 HB2 0.10 -0.07 0.21 -0.04 2.71 2.92 2dhjA4 ASP 104 HB3 0.20 0.06 0.01 -0.04 2.70 2.93 2dhjA4 MET 105 H 0.08 0.47 -0.25 -0.55 8.47 8.23 2dhjA4 MET 105 HA 0.10 0.06 0.31 -0.75 4.52 4.24 2dhjA4 MET 105 HB2 0.13 0.01 -0.03 -0.04 2.15 2.22 2dhjA4 MET 105 HB3 0.07 0.08 0.07 -0.04 2.03 2.21 2dhjA4 MET 105 HG2 0.08 -0.06 -0.27 -0.04 2.63 2.34 2dhjA4 MET 105 HG3 0.41 0.27 -0.36 -0.04 2.56 2.84 2dhjA4 MET 105 HE3 0.05 0.01 -0.14 -0.04 2.10 1.98 2dhjA4 LEU 106 H 0.00 0.65 -0.05 -0.55 8.37 8.43 2dhjA4 LEU 106 HA -0.06 -0.01 0.38 -0.75 4.35 3.91 2dhjA4 LEU 106 HB2 -0.02 0.10 0.17 -0.04 1.64 1.84 2dhjA4 LEU 106 HB3 -0.03 -0.02 -0.01 -0.04 1.64 1.55 2dhjA4 LEU 106 HG 0.01 0.10 0.02 -0.04 1.64 1.73 2dhjA4 LEU 106 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.82 2dhjA4 LEU 106 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 2dhjA4 ALA 107 H -0.05 0.65 -0.06 -0.55 8.40 8.39 2dhjA4 ALA 107 HA -0.11 -0.01 0.32 -0.75 4.34 3.78 2dhjA4 ALA 107 HB3 -0.18 0.04 0.06 -0.04 1.41 1.29 2dhjA4 TRP 108 H -0.02 0.40 -0.49 -0.55 7.97 7.31 2dhjA4 TRP 108 HA -0.17 -0.00 0.35 -0.75 4.62 4.05 2dhjA4 TRP 108 HB2 -0.57 0.20 0.10 -0.04 3.23 2.93 2dhjA4 TRP 108 HB3 -0.55 -0.04 -0.14 -0.04 3.23 2.46 2dhjA4 TRP 108 HD1 -0.05 0.12 -0.10 -0.04 7.22 7.15 2dhjA4 TRP 108 HE1 -0.01 -0.04 -0.17 -0.04 10.20 9.94 2dhjA4 TRP 108 HE3 -0.11 -0.04 -0.12 -0.04 7.59 7.28 2dhjA4 TRP 108 HZ2 -0.10 -0.05 -0.49 -0.04 7.44 6.75 2dhjA4 TRP 108 HZ3 -0.08 -0.03 -0.23 -0.04 7.13 6.75 2dhjA4 TRP 108 HH2 -0.07 0.08 -0.36 -0.04 7.19 6.80 2dhjA4 ILE 109 H -0.25 0.46 -0.05 -0.55 8.25 7.85 2dhjA4 ILE 109 HA -0.07 -0.03 0.27 -0.75 4.18 3.60 2dhjA4 ILE 109 HB -0.08 0.09 0.15 -0.04 1.89 2.01 2dhjA4 ILE 109 HG12 -0.03 -0.08 -0.06 -0.04 1.49 1.28 2dhjA4 ILE 109 HG13 -0.54 0.22 0.04 -0.04 1.21 0.89 2dhjA4 ILE 109 HG23 0.02 -0.03 -0.14 -0.04 0.93 0.75 2dhjA4 ILE 109 HD13 0.02 -0.04 -0.12 -0.04 0.88 0.70 2dhjA4 LYS 110 H -0.06 0.60 -0.20 -0.55 8.42 8.20 2dhjA4 LYS 110 HA -0.02 0.02 0.33 -0.75 4.32 3.90 2dhjA4 LYS 110 HB2 -0.04 -0.04 0.02 -0.04 1.87 1.77 2dhjA4 LYS 110 HB3 -0.07 0.07 0.09 -0.04 1.79 1.85 2dhjA4 LYS 110 HG2 -0.05 0.05 -0.35 -0.04 1.46 1.07 2dhjA4 LYS 110 HG3 -0.03 -0.02 -0.07 -0.04 1.46 1.30 2dhjA4 LYS 110 HD2 -0.06 -0.01 -0.03 -0.04 1.69 1.55 2dhjA4 LYS 110 HD3 -0.05 0.01 -0.06 -0.04 1.68 1.54 2dhjA4 LYS 110 HE2 -0.03 -0.00 -0.04 -0.04 2.99 2.88 2dhjA4 LYS 110 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.89 2dhjA4 THR 111 H -0.09 0.50 -0.03 -0.55 8.28 8.11 2dhjA4 THR 111 HA -0.07 -0.01 0.31 -0.75 4.39 3.86 2dhjA4 THR 111 HB -0.15 0.01 0.11 -0.04 4.32 4.24 2dhjA4 THR 111 HG23 -0.15 -0.02 -0.19 -0.04 1.22 0.82 2dhjA4 ILE 112 H 0.03 0.64 -0.19 -0.55 8.25 8.18 2dhjA4 ILE 112 HA 0.05 -0.04 0.28 -0.75 4.18 3.72 2dhjA4 ILE 112 HB 0.07 0.08 0.02 -0.04 1.89 2.02 2dhjA4 ILE 112 HG12 0.20 -0.09 -0.12 -0.04 1.49 1.44 2dhjA4 ILE 112 HG13 0.27 0.06 0.01 -0.04 1.21 1.51 2dhjA4 ILE 112 HG23 0.05 -0.02 -0.23 -0.04 0.93 0.68 2dhjA4 ILE 112 HD13 0.17 -0.04 -0.32 -0.04 0.88 0.65 2dhjA4 GLN 113 H 0.03 0.65 -0.08 -0.55 8.47 8.51 2dhjA4 GLN 113 HA 0.03 -0.03 0.31 -0.75 4.36 3.92 2dhjA4 GLN 113 HB2 0.01 0.15 0.22 -0.04 2.15 2.49 2dhjA4 GLN 113 HB3 0.02 -0.05 -0.05 -0.04 2.02 1.90 2dhjA4 GLN 113 HG2 0.04 -0.07 0.06 -0.04 2.40 2.39 2dhjA4 GLN 113 HG3 0.04 0.10 0.06 -0.04 2.39 2.54 2dhjA4 GLN 113 HE21 0.05 -0.08 0.06 -0.04 6.97 6.96 2dhjA4 GLN 113 HE22 0.03 -0.02 0.00 -0.04 7.69 7.66 2dhjA4 GLU 114 H 0.00 0.70 -0.28 -0.55 8.60 8.48 2dhjA4 GLU 114 HA 0.01 -0.03 0.31 -0.75 4.29 3.83 2dhjA4 GLU 114 HB2 -0.01 0.25 0.16 -0.04 2.09 2.44 2dhjA4 GLU 114 HB3 -0.01 -0.08 -0.02 -0.04 1.99 1.85 2dhjA4 GLU 114 HG2 -0.02 0.16 -0.09 -0.04 2.34 2.35 2dhjA4 GLU 114 HG3 -0.03 -0.10 -0.09 -0.04 2.34 2.09 2dhjA4 SER 115 H 0.02 0.44 -0.12 -0.55 8.46 8.25 2dhjA4 SER 115 HA 0.06 -0.03 0.44 -0.75 4.49 4.20 2dhjA4 SER 115 HB2 0.03 0.06 0.10 -0.04 3.95 4.10 2dhjA4 SER 115 HB3 0.01 0.04 0.11 -0.04 3.93 4.04 2dhjA4 SER 116 H 0.05 0.51 -0.25 -0.55 8.46 8.22 2dhjA4 SER 116 HA 0.06 0.05 0.58 -0.75 4.49 4.43 2dhjA4 SER 116 HB2 0.04 -0.12 0.16 -0.04 3.95 3.99 2dhjA4 SER 116 HB3 0.05 -0.14 -0.06 -0.04 3.93 3.73 2dhjA4 ASN 117 H 0.06 0.42 -0.80 -0.55 8.53 7.66 2dhjA4 ASN 117 HA 0.02 -0.04 0.70 -0.75 4.76 4.69 2dhjA4 ASN 117 HB2 0.02 0.17 -0.23 -0.04 2.88 2.80 2dhjA4 ASN 117 HB3 0.02 0.07 0.10 -0.04 2.79 2.93 2dhjA4 ASN 117 HD21 0.01 0.12 -0.19 -0.04 7.03 6.94 2dhjA4 ASN 117 HD22 0.01 -0.13 -0.01 -0.04 7.74 7.57 2dhjA4 LEU 118 H 0.00 0.10 0.11 -0.55 8.37 8.04 2dhjA4 LEU 118 HA -0.00 -0.03 0.38 -0.75 4.35 3.94 2dhjA4 LEU 118 HB2 -0.00 0.02 0.11 -0.04 1.64 1.73 2dhjA4 LEU 118 HB3 -0.00 -0.09 -0.05 -0.04 1.64 1.45 2dhjA4 LEU 118 HG -0.02 0.07 0.09 -0.04 1.64 1.74 2dhjA4 LEU 118 HD13 -0.01 0.00 0.03 -0.04 0.93 0.90 2dhjA4 LEU 118 HD23 -0.03 -0.01 0.01 -0.04 0.89 0.82 2dhjA4 ASN 119 H 0.01 -0.04 0.21 -0.55 8.53 8.16 2dhjA4 ASN 119 HA 0.01 0.25 1.00 -0.75 4.76 5.26 2dhjA4 ASN 119 HB2 0.03 -0.09 0.16 -0.04 2.88 2.94 2dhjA4 ASN 119 HB3 0.02 -0.03 0.06 -0.04 2.79 2.79 2dhjA4 ASN 119 HD21 0.05 -0.15 0.05 -0.04 7.03 6.94 2dhjA4 ASN 119 HD22 0.04 0.17 0.03 -0.04 7.74 7.93 2dhjA4 SER 120 H 0.01 0.06 0.12 -0.55 8.46 8.12 2dhjA4 SER 120 HA 0.01 0.17 0.94 -0.75 4.49 4.86 2dhjA4 SER 120 HB2 0.01 0.01 -0.02 -0.04 3.95 3.92 2dhjA4 SER 120 HB3 0.01 0.01 0.24 -0.04 3.93 4.15 2dhjA4 GLY 121 H 0.00 0.09 -0.08 -0.55 8.43 7.89 2dhjA4 GLY 121 HA2 -0.00 0.20 0.77 -0.51 4.01 4.47 2dhjA4 GLY 121 HA3 -0.00 0.03 0.29 -0.51 4.01 3.82 2dhjA4 PRO 122 HA -0.00 0.14 0.42 -0.51 4.44 4.49 2dhjA4 PRO 122 HB2 0.00 0.01 -0.02 -0.04 2.28 2.23 2dhjA4 PRO 122 HB3 -0.00 0.06 0.09 -0.04 2.02 2.13 2dhjA4 PRO 122 HG2 0.00 -0.01 0.07 -0.04 2.03 2.05 2dhjA4 PRO 122 HG3 0.00 0.12 0.05 -0.04 2.03 2.15 2dhjA4 PRO 122 HD2 0.00 -0.04 0.11 -0.04 3.68 3.71 2dhjA4 PRO 122 HD3 -0.00 0.18 0.11 -0.04 3.65 3.90 2dhjA4 SER 123 H 0.00 -0.00 -0.19 -0.55 8.46 7.72 2dhjA4 SER 123 HA 0.00 0.05 0.23 -0.75 4.49 4.01 2dhjA4 SER 123 HB2 0.00 0.15 -0.41 -0.04 3.95 3.65 2dhjA4 SER 123 HB3 0.00 -0.02 0.19 -0.04 3.93 4.06 2dhjA4 SER 124 H 0.00 0.03 -0.26 -0.55 8.46 7.69 2dhjA4 SER 124 HA 0.00 0.15 0.77 -0.75 4.49 4.66 2dhjA4 SER 124 HB2 0.00 0.07 -0.05 -0.04 3.95 3.93 2dhjA4 SER 124 HB3 0.00 -0.03 0.05 -0.04 3.93 3.91 2dhjA4 GLY 125 H 0.00 0.20 0.06 -0.55 8.43 8.14 2dhjA4 GLY 125 HA2 0.00 0.03 0.15 -0.51 4.01 3.68 2dhjA4 GLY 125 HA3 0.00 0.26 0.74 -0.51 4.01 4.50