============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TYR 23 0.840 50.755 24.597 183.763 -99.200 -91.000 HIS 45 0.900 42.948 26.141 204.695 -99.200 -91.000 TYR 62 0.840 28.762 15.735 188.072 -99.200 -91.000 TYR 97 0.840 25.247 20.910 183.048 -99.200 -91.000 TYR 115 0.840 34.188 2.275 170.610 -99.200 -91.000 TYR 118 0.840 34.258 9.439 168.727 -99.200 -91.000 PHE 123 1.000 31.969 16.938 174.063 -99.200 -91.000 PHE 131 1.000 48.476 10.334 180.879 -99.200 -91.000 TYR 142 0.840 62.325 4.536 187.046 -99.200 -91.000 TYR 143 0.840 60.669 0.140 184.896 -99.200 -91.000 PHE 152 1.000 64.009 10.564 184.643 -99.200 -91.000 HIS 163 0.900 47.852 3.068 180.134 -99.200 -91.000 PHE 168 1.000 53.687 -2.113 168.809 -99.200 -91.000 HIS 183 0.900 76.574 0.296 168.544 -99.200 -91.000 TYR 210 0.840 47.378 4.157 196.642 -99.200 -91.000 TYR 214 0.840 51.896 9.515 194.128 -99.200 -91.000 TYR 235 0.840 53.779 15.389 175.122 -99.200 -91.000 TYR 237 0.840 47.786 12.909 174.457 -99.200 -91.000 TYR 240 0.840 36.074 6.319 166.804 -99.200 -91.000 TYR 245 0.840 49.599 4.138 163.323 -99.200 -91.000 TYR 247 0.840 44.227 -1.680 162.518 -99.200 -91.000 PHE 279 1.000 48.565 0.292 165.677 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d4aA1 MET 1 HA 0.02 -0.10 0.28 -0.75 4.52 3.97 2d4aA1 MET 1 HB2 0.01 0.09 -0.05 -0.04 2.15 2.16 2d4aA1 MET 1 HB3 0.01 -0.04 0.04 -0.04 2.03 2.00 2d4aA1 MET 1 HG2 0.01 0.10 -0.09 -0.04 2.63 2.61 2d4aA1 MET 1 HG3 0.02 -0.09 -0.50 -0.04 2.56 1.95 2d4aA1 MET 1 HE3 0.00 -0.01 -0.31 -0.04 2.10 1.74 2d4aA1 ILE 2 H 0.03 0.52 0.17 -0.55 8.25 8.42 2d4aA1 ILE 2 HA 0.03 0.21 0.86 -0.75 4.18 4.52 2d4aA1 ILE 2 HB 0.03 -0.03 0.06 -0.04 1.89 1.91 2d4aA1 ILE 2 HG12 0.02 0.02 -0.09 -0.04 1.49 1.39 2d4aA1 ILE 2 HG13 0.04 0.00 -0.13 -0.04 1.21 1.08 2d4aA1 ILE 2 HG23 0.03 -0.03 -0.24 -0.04 0.93 0.65 2d4aA1 ILE 2 HD13 0.07 -0.01 -0.14 -0.04 0.88 0.76 2d4aA1 THR 3 H 0.03 0.59 0.36 -0.55 8.28 8.72 2d4aA1 THR 3 HA 0.02 0.15 1.00 -0.75 4.39 4.80 2d4aA1 THR 3 HB 0.05 0.02 0.16 -0.04 4.32 4.50 2d4aA1 THR 3 HG23 0.04 -0.04 -0.28 -0.04 1.22 0.90 2d4aA1 ILE 4 H 0.01 0.79 0.39 -0.55 8.25 8.89 2d4aA1 ILE 4 HA 0.02 0.18 1.03 -0.75 4.18 4.65 2d4aA1 ILE 4 HB 0.00 -0.01 0.18 -0.04 1.89 2.02 2d4aA1 ILE 4 HG12 0.01 -0.02 -0.10 -0.04 1.49 1.34 2d4aA1 ILE 4 HG13 0.01 0.05 -0.24 -0.04 1.21 0.99 2d4aA1 ILE 4 HG23 0.00 -0.02 -0.09 -0.04 0.93 0.78 2d4aA1 ILE 4 HD13 0.00 0.02 -0.09 -0.04 0.88 0.77 2d4aA1 LEU 5 H 0.04 0.64 0.28 -0.55 8.37 8.78 2d4aA1 LEU 5 HA 0.05 0.28 0.92 -0.75 4.35 4.85 2d4aA1 LEU 5 HB2 0.07 0.00 0.18 -0.04 1.64 1.85 2d4aA1 LEU 5 HB3 0.10 -0.07 0.07 -0.04 1.64 1.70 2d4aA1 LEU 5 HG 0.29 0.00 -0.07 -0.04 1.64 1.82 2d4aA1 LEU 5 HD13 0.10 0.05 -0.28 -0.04 0.93 0.76 2d4aA1 LEU 5 HD23 0.10 0.01 -0.10 -0.04 0.89 0.86 2d4aA1 GLY 6 H 0.01 0.63 0.18 -0.55 8.43 8.70 2d4aA1 GLY 6 HA2 0.03 0.07 0.38 -0.51 4.01 3.97 2d4aA1 GLY 6 HA3 0.01 0.00 0.42 -0.51 4.01 3.93 2d4aA1 ALA 7 H -0.01 0.16 -0.04 -0.55 8.40 7.96 2d4aA1 ALA 7 HA -0.02 0.05 0.21 -0.75 4.34 3.83 2d4aA1 ALA 7 HB3 -0.02 0.05 -0.11 -0.04 1.41 1.29 2d4aA1 GLY 8 H -0.01 -0.10 -0.64 -0.55 8.43 7.12 2d4aA1 GLY 8 HA2 -0.03 0.27 0.68 -0.51 4.01 4.41 2d4aA1 GLY 8 HA3 -0.03 0.07 0.35 -0.51 4.01 3.89 2d4aA1 LYS 9 H -0.06 0.22 0.14 -0.55 8.42 8.17 2d4aA1 LYS 9 HA -0.07 0.18 0.42 -0.75 4.32 4.10 2d4aA1 LYS 9 HB2 -0.17 0.06 0.11 -0.04 1.87 1.83 2d4aA1 LYS 9 HB3 -0.09 0.02 0.07 -0.04 1.79 1.74 2d4aA1 LYS 9 HG2 -0.11 -0.04 -0.06 -0.04 1.46 1.21 2d4aA1 LYS 9 HG3 -0.15 0.02 0.04 -0.04 1.46 1.33 2d4aA1 LYS 9 HD2 -0.86 0.02 -0.05 -0.04 1.69 0.75 2d4aA1 LYS 9 HD3 -0.93 0.04 -0.05 -0.04 1.68 0.69 2d4aA1 LYS 9 HE2 -0.70 0.07 -0.03 -0.04 2.99 2.28 2d4aA1 LYS 9 HE3 -0.31 0.01 -0.03 -0.04 2.99 2.63 2d4aA1 VAL 10 H -0.03 0.15 -0.00 -0.55 8.24 7.81 2d4aA1 VAL 10 HA -0.03 0.21 0.80 -0.75 4.13 4.36 2d4aA1 VAL 10 HB -0.03 0.08 0.14 -0.04 2.12 2.28 2d4aA1 VAL 10 HG13 -0.01 -0.01 0.04 -0.04 0.97 0.95 2d4aA1 VAL 10 HG23 -0.05 0.01 -0.15 -0.04 0.95 0.71 2d4aA1 GLY 11 H -0.02 0.03 -0.27 -0.55 8.43 7.62 2d4aA1 GLY 11 HA2 -0.01 0.17 0.26 -0.51 4.01 3.92 2d4aA1 GLY 11 HA3 -0.01 -0.04 0.17 -0.51 4.01 3.62 2d4aA1 MET 12 H -0.02 0.45 -0.41 -0.55 8.47 7.95 2d4aA1 MET 12 HA -0.01 0.08 0.49 -0.75 4.52 4.32 2d4aA1 MET 12 HB2 -0.02 0.10 0.03 -0.04 2.15 2.23 2d4aA1 MET 12 HB3 -0.00 -0.00 -0.09 -0.04 2.03 1.90 2d4aA1 MET 12 HG2 -0.02 0.08 -0.24 -0.04 2.63 2.41 2d4aA1 MET 12 HG3 -0.02 0.01 -0.09 -0.04 2.56 2.42 2d4aA1 MET 12 HE3 -0.02 -0.03 -0.18 -0.04 2.10 1.83 2d4aA1 ALA 13 H 0.01 0.19 -0.48 -0.55 8.40 7.57 2d4aA1 ALA 13 HA 0.08 0.10 0.49 -0.75 4.34 4.26 2d4aA1 ALA 13 HB3 0.12 0.03 0.06 -0.04 1.41 1.58 2d4aA1 THR 14 H 0.00 0.43 -0.34 -0.55 8.28 7.82 2d4aA1 THR 14 HA -0.00 0.03 0.39 -0.75 4.39 4.05 2d4aA1 THR 14 HB -0.01 0.09 0.09 -0.04 4.32 4.45 2d4aA1 THR 14 HG23 -0.01 0.00 -0.18 -0.04 1.22 0.99 2d4aA1 ALA 15 H 0.00 0.42 -0.16 -0.55 8.40 8.11 2d4aA1 ALA 15 HA 0.01 0.05 0.30 -0.75 4.34 3.95 2d4aA1 ALA 15 HB3 -0.00 0.03 0.04 -0.04 1.41 1.43 2d4aA1 VAL 16 H 0.01 0.34 -0.38 -0.55 8.24 7.67 2d4aA1 VAL 16 HA -0.00 0.08 0.38 -0.75 4.13 3.83 2d4aA1 VAL 16 HB 0.02 0.07 0.09 -0.04 2.12 2.25 2d4aA1 VAL 16 HG13 -0.00 -0.01 -0.15 -0.04 0.97 0.77 2d4aA1 VAL 16 HG23 0.01 0.05 0.04 -0.04 0.95 1.01 2d4aA1 MET 17 H 0.01 0.39 -0.19 -0.55 8.47 8.14 2d4aA1 MET 17 HA -0.01 0.03 0.43 -0.75 4.52 4.22 2d4aA1 MET 17 HB2 0.01 0.07 0.12 -0.04 2.15 2.32 2d4aA1 MET 17 HB3 0.01 -0.04 -0.01 -0.04 2.03 1.96 2d4aA1 MET 17 HG2 -0.00 -0.02 0.02 -0.04 2.63 2.59 2d4aA1 MET 17 HG3 0.02 0.16 0.08 -0.04 2.56 2.78 2d4aA1 MET 17 HE3 0.05 0.00 0.02 -0.04 2.10 2.14 2d4aA1 LEU 18 H 0.02 0.74 -0.15 -0.55 8.37 8.43 2d4aA1 LEU 18 HA 0.06 -0.02 0.37 -0.75 4.35 4.01 2d4aA1 LEU 18 HB2 0.03 0.09 0.03 -0.04 1.64 1.75 2d4aA1 LEU 18 HB3 0.06 -0.00 -0.08 -0.04 1.64 1.58 2d4aA1 LEU 18 HG 0.05 -0.01 -0.07 -0.04 1.64 1.57 2d4aA1 LEU 18 HD13 0.04 -0.02 -0.18 -0.04 0.93 0.73 2d4aA1 LEU 18 HD23 0.19 -0.01 -0.05 -0.04 0.89 0.98 2d4aA1 MET 19 H -0.01 0.37 -0.41 -0.55 8.47 7.87 2d4aA1 MET 19 HA -0.02 0.06 0.54 -0.75 4.52 4.35 2d4aA1 MET 19 HB2 -0.01 0.01 0.09 -0.04 2.15 2.20 2d4aA1 MET 19 HB3 -0.01 0.09 0.18 -0.04 2.03 2.25 2d4aA1 MET 19 HG2 -0.01 -0.01 0.03 -0.04 2.63 2.59 2d4aA1 MET 19 HG3 -0.01 -0.00 -0.02 -0.04 2.56 2.49 2d4aA1 MET 19 HE3 -0.01 0.01 -0.06 -0.04 2.10 2.00 2d4aA1 MET 20 H -0.03 0.41 -0.10 -0.55 8.47 8.20 2d4aA1 MET 20 HA -0.04 0.04 0.36 -0.75 4.52 4.13 2d4aA1 MET 20 HB2 -0.05 0.11 0.17 -0.04 2.15 2.34 2d4aA1 MET 20 HB3 -0.04 -0.04 0.00 -0.04 2.03 1.91 2d4aA1 MET 20 HG2 -0.02 0.14 0.10 -0.04 2.63 2.80 2d4aA1 MET 20 HG3 -0.02 -0.10 0.01 -0.04 2.56 2.41 2d4aA1 MET 20 HE3 -0.02 -0.01 -0.01 -0.04 2.10 2.02 2d4aA1 ARG 21 H -0.14 0.28 -0.16 -0.55 8.46 7.88 2d4aA1 ARG 21 HA -0.21 0.12 0.63 -0.75 4.34 4.12 2d4aA1 ARG 21 HB2 -0.46 0.02 0.08 -0.04 1.90 1.50 2d4aA1 ARG 21 HB3 -1.08 -0.03 0.07 -0.04 1.80 0.71 2d4aA1 ARG 21 HG2 -0.17 0.00 0.01 -0.04 1.67 1.47 2d4aA1 ARG 21 HG3 -0.13 -0.02 -0.06 -0.04 1.67 1.42 2d4aA1 ARG 21 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.13 2d4aA1 ARG 21 HD3 -0.04 -0.01 -0.02 -0.04 3.22 3.10 2d4aA1 GLY 22 H -0.14 0.28 -0.48 -0.55 8.43 7.55 2d4aA1 GLY 22 HA2 -0.05 0.02 0.28 -0.51 4.01 3.74 2d4aA1 GLY 22 HA3 -0.09 0.05 0.06 -0.51 4.01 3.52 2d4aA1 TYR 23 H -0.33 0.02 -0.52 -0.55 8.29 6.90 2d4aA1 TYR 23 HA 0.01 0.06 0.26 -0.75 4.56 4.14 2d4aA1 TYR 23 HB2 0.01 -0.04 0.00 -0.04 3.06 2.99 2d4aA1 TYR 23 HB3 0.02 -0.01 -0.06 -0.04 2.98 2.88 2d4aA1 TYR 23 HD2 0.01 0.01 -0.02 -0.04 7.15 7.12 2d4aA1 TYR 23 HE2 0.02 -0.03 -0.02 -0.04 6.85 6.78 2d4aA1 ASP 24 H 0.10 0.21 -0.19 -0.55 8.40 7.98 2d4aA1 ASP 24 HA 0.05 0.10 0.49 -0.75 4.63 4.53 2d4aA1 ASP 24 HB2 0.08 0.20 -0.28 -0.04 2.71 2.67 2d4aA1 ASP 24 HB3 0.07 -0.10 -0.17 -0.04 2.70 2.46 2d4aA1 ASP 25 H 0.03 0.17 0.19 -0.55 8.40 8.24 2d4aA1 ASP 25 HA 0.02 0.08 0.79 -0.75 4.63 4.77 2d4aA1 ASP 25 HB2 0.01 0.00 0.15 -0.04 2.71 2.84 2d4aA1 ASP 25 HB3 0.01 0.13 0.09 -0.04 2.70 2.89 2d4aA1 LEU 26 H 0.01 0.32 0.34 -0.55 8.37 8.50 2d4aA1 LEU 26 HA 0.02 0.38 1.17 -0.75 4.35 5.17 2d4aA1 LEU 26 HB2 0.01 -0.05 0.09 -0.04 1.64 1.66 2d4aA1 LEU 26 HB3 0.03 0.02 -0.15 -0.04 1.64 1.50 2d4aA1 LEU 26 HG 0.00 -0.08 -0.05 -0.04 1.64 1.47 2d4aA1 LEU 26 HD13 0.01 0.01 -0.08 -0.04 0.93 0.83 2d4aA1 LEU 26 HD23 0.01 0.05 0.02 -0.04 0.89 0.93 2d4aA1 LEU 27 H 0.01 0.51 0.31 -0.55 8.37 8.65 2d4aA1 LEU 27 HA -0.01 0.13 0.97 -0.75 4.35 4.68 2d4aA1 LEU 27 HB2 -0.00 0.07 -0.28 -0.04 1.64 1.39 2d4aA1 LEU 27 HB3 -0.00 -0.09 -0.01 -0.04 1.64 1.50 2d4aA1 LEU 27 HG -0.02 0.02 -0.20 -0.04 1.64 1.40 2d4aA1 LEU 27 HD13 -0.02 -0.00 -0.33 -0.04 0.93 0.53 2d4aA1 LEU 27 HD23 -0.04 -0.02 -0.37 -0.04 0.89 0.42 2d4aA1 LEU 28 H -0.03 0.75 0.36 -0.55 8.37 8.91 2d4aA1 LEU 28 HA -0.02 0.14 0.96 -0.75 4.35 4.68 2d4aA1 LEU 28 HB2 -0.03 0.14 0.30 -0.04 1.64 2.01 2d4aA1 LEU 28 HB3 -0.03 -0.12 0.05 -0.04 1.64 1.49 2d4aA1 LEU 28 HG -0.03 -0.02 -0.05 -0.04 1.64 1.51 2d4aA1 LEU 28 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.85 2d4aA1 LEU 28 HD23 -0.02 0.02 -0.18 -0.04 0.89 0.67 2d4aA1 ILE 29 H -0.03 0.62 0.38 -0.55 8.25 8.67 2d4aA1 ILE 29 HA -0.13 0.33 0.95 -0.75 4.18 4.56 2d4aA1 ILE 29 HB -0.07 -0.05 -0.01 -0.04 1.89 1.72 2d4aA1 ILE 29 HG12 -0.12 0.03 -0.28 -0.04 1.49 1.08 2d4aA1 ILE 29 HG13 -0.05 0.02 -0.49 -0.04 1.21 0.65 2d4aA1 ILE 29 HG23 -0.57 -0.03 -0.41 -0.04 0.93 -0.13 2d4aA1 ILE 29 HD13 -0.06 -0.00 -0.22 -0.04 0.88 0.56 2d4aA1 ALA 30 H -0.16 0.72 0.31 -0.55 8.40 8.73 2d4aA1 ALA 30 HA -0.01 0.04 0.57 -0.75 4.34 4.19 2d4aA1 ALA 30 HB3 -0.03 -0.01 -0.15 -0.04 1.41 1.18 2d4aA1 ARG 31 H 0.05 0.12 0.12 -0.55 8.46 8.20 2d4aA1 ARG 31 HA 0.04 0.14 0.45 -0.75 4.34 4.21 2d4aA1 ARG 31 HB2 0.06 0.04 0.01 -0.04 1.90 1.98 2d4aA1 ARG 31 HB3 0.14 0.02 0.09 -0.04 1.80 2.01 2d4aA1 ARG 31 HG2 0.04 -0.14 0.19 -0.04 1.67 1.71 2d4aA1 ARG 31 HG3 0.03 0.04 0.03 -0.04 1.67 1.73 2d4aA1 ARG 31 HD2 0.04 0.03 0.03 -0.04 3.22 3.28 2d4aA1 ARG 31 HD3 0.06 0.03 0.02 -0.04 3.22 3.29 2d4aA1 THR 32 H 0.00 0.01 -0.05 -0.55 8.28 7.69 2d4aA1 THR 32 HA -0.00 0.12 0.41 -0.75 4.39 4.17 2d4aA1 THR 32 HB -0.01 -0.08 0.06 -0.04 4.32 4.24 2d4aA1 THR 32 HG23 -0.01 0.02 -0.09 -0.04 1.22 1.10 2d4aA1 PRO 33 HA -0.02 0.02 0.53 -0.51 4.44 4.46 2d4aA1 PRO 33 HB2 -0.01 0.01 0.04 -0.04 2.28 2.29 2d4aA1 PRO 33 HB3 -0.01 0.07 0.15 -0.04 2.02 2.19 2d4aA1 PRO 33 HG2 -0.01 0.00 0.17 -0.04 2.03 2.15 2d4aA1 PRO 33 HG3 -0.00 0.06 0.12 -0.04 2.03 2.16 2d4aA1 PRO 33 HD2 -0.00 0.03 0.25 -0.04 3.68 3.91 2d4aA1 PRO 33 HD3 -0.00 0.23 0.27 -0.04 3.65 4.11 2d4aA1 GLY 34 H -0.03 0.13 0.10 -0.55 8.43 8.09 2d4aA1 GLY 34 HA2 -0.02 -0.00 0.37 -0.51 4.01 3.84 2d4aA1 GLY 34 HA3 -0.02 0.23 0.61 -0.51 4.01 4.33 2d4aA1 LYS 35 H -0.02 0.33 -0.60 -0.55 8.42 7.57 2d4aA1 LYS 35 HA -0.02 0.05 0.30 -0.75 4.32 3.89 2d4aA1 LYS 35 HB2 -0.02 0.03 -0.01 -0.04 1.87 1.82 2d4aA1 LYS 35 HB3 -0.03 0.08 0.01 -0.04 1.79 1.82 2d4aA1 LYS 35 HG2 -0.03 -0.01 -0.18 -0.04 1.46 1.20 2d4aA1 LYS 35 HG3 -0.02 -0.01 -0.01 -0.04 1.46 1.37 2d4aA1 LYS 35 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.59 2d4aA1 LYS 35 HD3 -0.02 -0.02 -0.04 -0.04 1.68 1.56 2d4aA1 LYS 35 HE2 -0.03 0.28 0.06 -0.04 2.99 3.26 2d4aA1 LYS 35 HE3 -0.03 -0.05 0.00 -0.04 2.99 2.87 2d4aA1 PRO 36 HA -0.04 0.08 0.37 -0.51 4.44 4.34 2d4aA1 PRO 36 HB2 -0.06 -0.10 -0.04 -0.04 2.28 2.05 2d4aA1 PRO 36 HB3 -0.05 0.00 -0.11 -0.04 2.02 1.82 2d4aA1 PRO 36 HG2 -0.05 -0.13 -0.18 -0.04 2.03 1.63 2d4aA1 PRO 36 HG3 -0.07 0.29 -0.08 -0.04 2.03 2.13 2d4aA1 PRO 36 HD2 -0.04 0.07 -0.10 -0.04 3.68 3.58 2d4aA1 PRO 36 HD3 -0.04 0.12 -0.01 -0.04 3.65 3.69 2d4aA1 GLN 37 H -0.04 0.11 -0.46 -0.55 8.47 7.53 2d4aA1 GLN 37 HA -0.04 0.05 0.41 -0.75 4.36 4.03 2d4aA1 GLN 37 HB2 -0.03 0.09 0.12 -0.04 2.15 2.30 2d4aA1 GLN 37 HB3 -0.03 0.05 0.02 -0.04 2.02 2.02 2d4aA1 GLN 37 HG2 -0.03 0.06 -0.00 -0.04 2.40 2.39 2d4aA1 GLN 37 HG3 -0.04 0.08 -0.19 -0.04 2.39 2.20 2d4aA1 GLN 37 HE21 -0.04 -0.02 -0.01 -0.04 6.97 6.85 2d4aA1 GLN 37 HE22 -0.04 0.10 -0.00 -0.04 7.69 7.70 2d4aA1 GLY 38 H -0.03 0.71 0.03 -0.55 8.43 8.59 2d4aA1 GLY 38 HA2 -0.04 0.02 0.38 -0.51 4.01 3.86 2d4aA1 GLY 38 HA3 -0.03 0.07 0.31 -0.51 4.01 3.85 2d4aA1 GLU 39 H -0.04 0.44 -0.26 -0.55 8.60 8.20 2d4aA1 GLU 39 HA -0.05 0.04 0.72 -0.75 4.29 4.25 2d4aA1 GLU 39 HB2 -0.03 0.14 0.07 -0.04 2.09 2.23 2d4aA1 GLU 39 HB3 -0.03 -0.03 -0.11 -0.04 1.99 1.78 2d4aA1 GLU 39 HG2 -0.03 -0.03 0.01 -0.04 2.34 2.26 2d4aA1 GLU 39 HG3 -0.03 -0.01 -0.06 -0.04 2.34 2.20 2d4aA1 ALA 40 H -0.05 0.50 -0.11 -0.55 8.40 8.19 2d4aA1 ALA 40 HA -0.05 0.05 0.51 -0.75 4.34 4.11 2d4aA1 ALA 40 HB3 -0.04 0.06 -0.15 -0.04 1.41 1.24 2d4aA1 LEU 41 H -0.08 0.51 -0.18 -0.55 8.37 8.07 2d4aA1 LEU 41 HA -0.18 0.06 0.35 -0.75 4.35 3.83 2d4aA1 LEU 41 HB2 -0.08 0.07 0.11 -0.04 1.64 1.70 2d4aA1 LEU 41 HB3 -0.12 0.11 0.11 -0.04 1.64 1.70 2d4aA1 LEU 41 HG -0.32 -0.01 -0.14 -0.04 1.64 1.12 2d4aA1 LEU 41 HD13 -0.05 -0.00 0.05 -0.04 0.93 0.88 2d4aA1 LEU 41 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.82 2d4aA1 ASP 42 H -0.13 0.35 -0.19 -0.55 8.40 7.88 2d4aA1 ASP 42 HA -0.21 0.04 0.49 -0.75 4.63 4.18 2d4aA1 ASP 42 HB2 -0.06 0.07 0.16 -0.04 2.71 2.84 2d4aA1 ASP 42 HB3 -0.06 0.04 0.16 -0.04 2.70 2.80 2d4aA1 LEU 43 H -0.08 0.56 -0.21 -0.55 8.37 8.09 2d4aA1 LEU 43 HA -0.03 -0.04 0.34 -0.75 4.35 3.87 2d4aA1 LEU 43 HB2 -0.04 0.08 0.15 -0.04 1.64 1.79 2d4aA1 LEU 43 HB3 -0.04 0.12 0.13 -0.04 1.64 1.80 2d4aA1 LEU 43 HG -0.02 0.03 -0.10 -0.04 1.64 1.51 2d4aA1 LEU 43 HD13 -0.01 -0.02 -0.02 -0.04 0.93 0.84 2d4aA1 LEU 43 HD23 -0.02 -0.00 -0.14 -0.04 0.89 0.69 2d4aA1 ALA 44 H -0.12 0.51 -0.33 -0.55 8.40 7.91 2d4aA1 ALA 44 HA -0.01 0.07 0.53 -0.75 4.34 4.17 2d4aA1 ALA 44 HB3 -0.05 0.03 0.10 -0.04 1.41 1.46 2d4aA1 HIS 45 H -0.14 0.45 -0.10 -0.55 8.41 8.07 2d4aA1 HIS 45 HA -0.01 0.03 0.48 -0.75 4.63 4.38 2d4aA1 HIS 45 HB2 -0.01 0.13 0.19 -0.04 3.26 3.54 2d4aA1 HIS 45 HB3 -0.01 -0.06 0.05 -0.04 3.20 3.14 2d4aA1 HIS 45 HD2 -0.01 -0.04 -0.04 -0.04 6.97 6.84 2d4aA1 HIS 45 HE1 -0.01 -0.06 -0.03 -0.04 7.75 7.61 2d4aA1 ALA 46 H 0.05 0.46 -0.16 -0.55 8.40 8.20 2d4aA1 ALA 46 HA 0.04 0.01 0.44 -0.75 4.34 4.07 2d4aA1 ALA 46 HB3 0.01 0.04 0.06 -0.04 1.41 1.48 2d4aA1 ALA 47 H 0.02 0.35 -0.35 -0.55 8.40 7.87 2d4aA1 ALA 47 HA 0.00 -0.00 0.44 -0.75 4.34 4.03 2d4aA1 ALA 47 HB3 0.00 0.10 0.17 -0.04 1.41 1.65 2d4aA1 ALA 48 H 0.04 0.38 -0.26 -0.55 8.40 8.02 2d4aA1 ALA 48 HA 0.01 0.05 0.46 -0.75 4.34 4.11 2d4aA1 ALA 48 HB3 0.03 0.02 0.10 -0.04 1.41 1.52 2d4aA1 GLU 49 H 0.02 0.39 -0.19 -0.55 8.60 8.27 2d4aA1 GLU 49 HA 0.00 0.03 0.46 -0.75 4.29 4.03 2d4aA1 GLU 49 HB2 0.01 0.13 0.13 -0.04 2.09 2.32 2d4aA1 GLU 49 HB3 0.00 -0.06 0.05 -0.04 1.99 1.94 2d4aA1 GLU 49 HG2 0.00 -0.06 0.03 -0.04 2.34 2.28 2d4aA1 GLU 49 HG3 0.02 0.25 0.10 -0.04 2.34 2.67 2d4aA1 LEU 50 H 0.00 0.27 -0.33 -0.55 8.37 7.77 2d4aA1 LEU 50 HA -0.00 0.10 0.73 -0.75 4.35 4.42 2d4aA1 LEU 50 HB2 -0.01 0.05 0.08 -0.04 1.64 1.72 2d4aA1 LEU 50 HB3 -0.01 -0.02 0.06 -0.04 1.64 1.63 2d4aA1 LEU 50 HG -0.00 0.12 -0.00 -0.04 1.64 1.72 2d4aA1 LEU 50 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.82 2d4aA1 LEU 50 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.79 2d4aA1 GLY 51 H 0.00 0.25 -0.21 -0.55 8.43 7.92 2d4aA1 GLY 51 HA2 -0.00 0.01 0.27 -0.51 4.01 3.78 2d4aA1 GLY 51 HA3 -0.00 0.10 0.60 -0.51 4.01 4.19 2d4aA1 VAL 52 H -0.01 0.38 0.04 -0.55 8.24 8.10 2d4aA1 VAL 52 HA -0.01 0.13 0.77 -0.75 4.13 4.26 2d4aA1 VAL 52 HB -0.01 -0.04 0.22 -0.04 2.12 2.25 2d4aA1 VAL 52 HG13 -0.02 -0.02 -0.01 -0.04 0.97 0.87 2d4aA1 VAL 52 HG23 -0.02 0.03 -0.05 -0.04 0.95 0.86 2d4aA1 ASP 53 H -0.00 0.22 0.08 -0.55 8.40 8.15 2d4aA1 ASP 53 HA 0.00 0.08 0.28 -0.75 4.63 4.24 2d4aA1 ASP 53 HB2 0.00 -0.01 0.02 -0.04 2.71 2.69 2d4aA1 ASP 53 HB3 0.00 -0.03 0.17 -0.04 2.70 2.80 2d4aA1 ILE 54 H -0.00 0.11 -0.74 -0.55 8.25 7.07 2d4aA1 ILE 54 HA 0.01 0.05 0.43 -0.75 4.18 3.91 2d4aA1 ILE 54 HB 0.01 -0.03 -0.02 -0.04 1.89 1.80 2d4aA1 ILE 54 HG12 -0.01 0.06 -0.03 -0.04 1.49 1.47 2d4aA1 ILE 54 HG13 -0.00 -0.05 -0.41 -0.04 1.21 0.71 2d4aA1 ILE 54 HG23 0.00 -0.02 -0.11 -0.04 0.93 0.77 2d4aA1 ILE 54 HD13 -0.00 -0.01 0.02 -0.04 0.88 0.84 2d4aA1 ARG 55 H 0.01 0.08 0.18 -0.55 8.46 8.17 2d4aA1 ARG 55 HA 0.00 0.12 0.67 -0.75 4.34 4.38 2d4aA1 ARG 55 HB2 0.00 -0.04 0.16 -0.04 1.90 1.98 2d4aA1 ARG 55 HB3 -0.00 -0.01 0.05 -0.04 1.80 1.80 2d4aA1 ARG 55 HG2 0.00 0.05 -0.05 -0.04 1.67 1.63 2d4aA1 ARG 55 HG3 0.00 0.03 -0.01 -0.04 1.67 1.64 2d4aA1 ARG 55 HD2 0.00 0.01 0.00 -0.04 3.22 3.20 2d4aA1 ARG 55 HD3 0.00 -0.01 0.02 -0.04 3.22 3.19 2d4aA1 ILE 56 H -0.01 0.22 0.15 -0.55 8.25 8.06 2d4aA1 ILE 56 HA -0.01 0.30 0.87 -0.75 4.18 4.58 2d4aA1 ILE 56 HB -0.02 -0.02 0.13 -0.04 1.89 1.94 2d4aA1 ILE 56 HG12 -0.01 0.04 -0.26 -0.04 1.49 1.23 2d4aA1 ILE 56 HG13 -0.01 0.11 -0.22 -0.04 1.21 1.05 2d4aA1 ILE 56 HG23 -0.03 -0.04 -0.11 -0.04 0.93 0.71 2d4aA1 ILE 56 HD13 -0.01 -0.01 -0.17 -0.04 0.88 0.64 2d4aA1 SER 57 H -0.02 0.53 0.29 -0.55 8.46 8.71 2d4aA1 SER 57 HA -0.03 0.27 1.20 -0.75 4.49 5.17 2d4aA1 SER 57 HB2 -0.02 0.01 -0.07 -0.04 3.95 3.82 2d4aA1 SER 57 HB3 -0.03 -0.03 0.07 -0.04 3.93 3.90 2d4aA1 GLY 58 H -0.04 0.26 0.24 -0.55 8.43 8.35 2d4aA1 GLY 58 HA2 -0.04 0.19 0.93 -0.51 4.01 4.57 2d4aA1 GLY 58 HA3 -0.04 0.01 -0.15 -0.51 4.01 3.32 2d4aA1 SER 59 H -0.07 0.38 0.24 -0.55 8.46 8.47 2d4aA1 SER 59 HA -0.07 0.04 0.67 -0.75 4.49 4.38 2d4aA1 SER 59 HB2 -0.07 0.17 -0.24 -0.04 3.95 3.77 2d4aA1 SER 59 HB3 -0.10 0.11 -0.10 -0.04 3.93 3.81 2d4aA1 ASN 60 H -0.10 0.13 0.22 -0.55 8.53 8.24 2d4aA1 ASN 60 HA -0.18 0.43 0.84 -0.75 4.76 5.11 2d4aA1 ASN 60 HB2 -0.06 -0.05 0.07 -0.04 2.88 2.80 2d4aA1 ASN 60 HB3 -0.06 0.08 0.13 -0.04 2.79 2.90 2d4aA1 ASN 60 HD21 -0.05 0.06 -0.13 -0.04 7.03 6.86 2d4aA1 ASN 60 HD22 -0.09 0.62 0.10 -0.04 7.74 8.34 2d4aA1 SER 61 H -0.14 0.00 0.07 -0.55 8.46 7.84 2d4aA1 SER 61 HA -0.07 0.16 0.75 -0.75 4.49 4.57 2d4aA1 SER 61 HB2 -0.06 0.04 0.07 -0.04 3.95 3.95 2d4aA1 SER 61 HB3 -0.09 0.02 0.17 -0.04 3.93 3.99 2d4aA1 TYR 62 H 0.08 0.25 0.10 -0.55 8.29 8.17 2d4aA1 TYR 62 HA -0.01 0.12 0.37 -0.75 4.56 4.28 2d4aA1 TYR 62 HB2 0.12 0.02 0.04 -0.04 3.06 3.20 2d4aA1 TYR 62 HB3 0.18 0.08 -0.02 -0.04 2.98 3.17 2d4aA1 TYR 62 HD2 0.05 0.03 -0.04 -0.04 7.15 7.14 2d4aA1 TYR 62 HE2 0.02 0.00 -0.10 -0.04 6.85 6.72 2d4aA1 GLU 63 H -0.20 0.05 -0.24 -0.55 8.60 7.66 2d4aA1 GLU 63 HA -1.35 0.18 0.46 -0.75 4.29 2.83 2d4aA1 GLU 63 HB2 -0.45 0.08 0.07 -0.04 2.09 1.74 2d4aA1 GLU 63 HB3 -0.77 0.03 0.05 -0.04 1.99 1.26 2d4aA1 GLU 63 HG2 -0.17 -0.17 -0.03 -0.04 2.34 1.93 2d4aA1 GLU 63 HG3 -0.17 0.07 -0.18 -0.04 2.34 2.02 2d4aA1 ASP 64 H -0.14 0.18 -0.54 -0.55 8.40 7.36 2d4aA1 ASP 64 HA -0.08 0.10 0.36 -0.75 4.63 4.26 2d4aA1 ASP 64 HB2 -0.08 0.12 -0.04 -0.04 2.71 2.67 2d4aA1 ASP 64 HB3 -0.05 0.04 -0.07 -0.04 2.70 2.57 2d4aA1 MET 65 H -0.03 0.26 -0.54 -0.55 8.47 7.61 2d4aA1 MET 65 HA 0.02 0.13 0.34 -0.75 4.52 4.25 2d4aA1 MET 65 HB2 0.08 -0.04 0.00 -0.04 2.15 2.15 2d4aA1 MET 65 HB3 0.07 -0.10 -0.08 -0.04 2.03 1.89 2d4aA1 MET 65 HG2 0.18 0.37 -0.02 -0.04 2.63 3.12 2d4aA1 MET 65 HG3 0.17 0.09 -0.44 -0.04 2.56 2.33 2d4aA1 MET 65 HE3 0.29 0.00 -0.21 -0.04 2.10 2.14 2d4aA1 ARG 66 H -0.01 0.26 -0.39 -0.55 8.46 7.76 2d4aA1 ARG 66 HA 0.08 0.25 0.63 -0.75 4.34 4.56 2d4aA1 ARG 66 HB2 0.06 -0.04 0.12 -0.04 1.90 2.00 2d4aA1 ARG 66 HB3 0.04 0.01 0.18 -0.04 1.80 1.99 2d4aA1 ARG 66 HG2 -0.01 0.01 0.08 -0.04 1.67 1.71 2d4aA1 ARG 66 HG3 0.01 -0.05 -0.03 -0.04 1.67 1.56 2d4aA1 ARG 66 HD2 -0.01 -0.08 0.03 -0.04 3.22 3.13 2d4aA1 ARG 66 HD3 -0.07 0.20 0.12 -0.04 3.22 3.43 2d4aA1 GLY 67 H 0.05 0.15 0.31 -0.55 8.43 8.38 2d4aA1 GLY 67 HA2 0.02 -0.06 0.29 -0.51 4.01 3.75 2d4aA1 GLY 67 HA3 0.02 0.14 0.58 -0.51 4.01 4.23 2d4aA1 SER 68 H 0.04 0.25 0.11 -0.55 8.46 8.31 2d4aA1 SER 68 HA 0.02 0.35 1.03 -0.75 4.49 5.15 2d4aA1 SER 68 HB2 0.05 -0.05 0.09 -0.04 3.95 4.00 2d4aA1 SER 68 HB3 0.04 -0.02 0.07 -0.04 3.93 3.98 2d4aA1 ASP 69 H 0.02 0.40 0.20 -0.55 8.40 8.46 2d4aA1 ASP 69 HA 0.01 0.13 0.64 -0.75 4.63 4.65 2d4aA1 ASP 69 HB2 0.00 0.01 0.10 -0.04 2.71 2.78 2d4aA1 ASP 69 HB3 0.01 0.01 0.02 -0.04 2.70 2.70 2d4aA1 ILE 70 H 0.03 0.26 0.02 -0.55 8.25 8.00 2d4aA1 ILE 70 HA 0.03 0.22 0.90 -0.75 4.18 4.57 2d4aA1 ILE 70 HB 0.02 -0.07 0.04 -0.04 1.89 1.83 2d4aA1 ILE 70 HG12 0.01 0.16 -0.06 -0.04 1.49 1.55 2d4aA1 ILE 70 HG13 0.01 -0.08 -0.51 -0.04 1.21 0.58 2d4aA1 ILE 70 HG23 0.02 -0.01 -0.16 -0.04 0.93 0.74 2d4aA1 ILE 70 HD13 -0.01 -0.02 -0.06 -0.04 0.88 0.75 2d4aA1 VAL 71 H 0.05 0.73 0.25 -0.55 8.24 8.73 2d4aA1 VAL 71 HA 0.05 0.25 1.03 -0.75 4.13 4.71 2d4aA1 VAL 71 HB 0.08 -0.00 0.06 -0.04 2.12 2.22 2d4aA1 VAL 71 HG13 0.07 -0.04 -0.20 -0.04 0.97 0.76 2d4aA1 VAL 71 HG23 0.09 0.01 -0.18 -0.04 0.95 0.82 2d4aA1 LEU 72 H 0.03 0.74 0.32 -0.55 8.37 8.92 2d4aA1 LEU 72 HA 0.03 0.19 0.96 -0.75 4.35 4.77 2d4aA1 LEU 72 HB2 0.01 -0.08 0.17 -0.04 1.64 1.70 2d4aA1 LEU 72 HB3 -0.00 -0.05 -0.05 -0.04 1.64 1.50 2d4aA1 LEU 72 HG 0.02 0.08 -0.20 -0.04 1.64 1.49 2d4aA1 LEU 72 HD13 0.00 -0.01 -0.14 -0.04 0.93 0.73 2d4aA1 LEU 72 HD23 0.01 0.02 -0.15 -0.04 0.89 0.73 2d4aA1 VAL 73 H 0.03 0.70 0.26 -0.55 8.24 8.68 2d4aA1 VAL 73 HA 0.03 0.10 0.90 -0.75 4.13 4.41 2d4aA1 VAL 73 HB 0.03 -0.03 0.23 -0.04 2.12 2.31 2d4aA1 VAL 73 HG13 0.02 -0.03 -0.01 -0.04 0.97 0.92 2d4aA1 VAL 73 HG23 0.02 0.05 -0.11 -0.04 0.95 0.88 2d4aA1 THR 74 H 0.02 0.69 0.36 -0.55 8.28 8.81 2d4aA1 THR 74 HA 0.01 0.06 0.81 -0.75 4.39 4.51 2d4aA1 THR 74 HB -0.01 -0.13 0.07 -0.04 4.32 4.21 2d4aA1 THR 74 HG23 -0.02 0.03 -0.34 -0.04 1.22 0.85 2d4aA1 ALA 75 H 0.03 0.07 0.02 -0.55 8.40 7.97 2d4aA1 ALA 75 HA 0.02 0.04 0.52 -0.75 4.34 4.17 2d4aA1 ALA 75 HB3 0.04 0.01 -0.02 -0.04 1.41 1.40 2d4aA1 GLY 76 H 0.02 -0.06 -0.15 -0.55 8.43 7.69 2d4aA1 GLY 76 HA2 0.02 0.01 0.13 -0.51 4.01 3.65 2d4aA1 GLY 76 HA3 0.02 -0.03 0.32 -0.51 4.01 3.81 2d4aA1 ILE 77 H 0.01 0.14 0.18 -0.55 8.25 8.04 2d4aA1 ILE 77 HA 0.00 0.09 0.31 -0.75 4.18 3.82 2d4aA1 ILE 77 HB 0.01 0.01 0.18 -0.04 1.89 2.05 2d4aA1 ILE 77 HG12 -0.00 0.01 0.16 -0.04 1.49 1.61 2d4aA1 ILE 77 HG13 0.00 0.01 0.06 -0.04 1.21 1.23 2d4aA1 ILE 77 HG23 0.01 0.03 -0.05 -0.04 0.93 0.87 2d4aA1 ILE 77 HD13 0.00 -0.03 -0.01 -0.04 0.88 0.81 2d4aA1 GLY 78 H 0.01 0.10 -0.07 -0.55 8.43 7.92 2d4aA1 GLY 78 HA2 0.02 0.23 0.64 -0.51 4.01 4.39 2d4aA1 GLY 78 HA3 0.02 0.03 0.17 -0.51 4.01 3.72 2d4aA1 LEU 88 HA 0.00 0.04 -0.06 -0.75 4.35 3.59 2d4aA1 LEU 88 HB2 0.00 0.06 -0.12 -0.04 1.64 1.54 2d4aA1 LEU 88 HB3 0.00 -0.14 0.26 -0.04 1.64 1.73 2d4aA1 LEU 88 HG 0.01 0.01 -0.04 -0.04 1.64 1.58 2d4aA1 LEU 88 HD13 0.01 0.01 0.23 -0.04 0.93 1.13 2d4aA1 LEU 88 HD23 0.00 -0.02 0.04 -0.04 0.89 0.87 2d4aA1 LEU 89 H 0.00 0.20 0.19 -0.55 8.37 8.21 2d4aA1 LEU 89 HA 0.01 0.06 0.45 -0.75 4.35 4.11 2d4aA1 LEU 89 HB2 -0.00 0.00 0.20 -0.04 1.64 1.80 2d4aA1 LEU 89 HB3 -0.00 -0.01 0.19 -0.04 1.64 1.77 2d4aA1 LEU 89 HG -0.00 0.05 -0.14 -0.04 1.64 1.51 2d4aA1 LEU 89 HD13 -0.00 -0.01 0.03 -0.04 0.93 0.91 2d4aA1 LEU 89 HD23 -0.01 0.03 0.06 -0.04 0.89 0.93 2d4aA1 GLU 90 H 0.00 0.19 -0.02 -0.55 8.60 8.22 2d4aA1 GLU 90 HA 0.00 0.12 0.45 -0.75 4.29 4.11 2d4aA1 GLU 90 HB2 -0.00 0.04 0.10 -0.04 2.09 2.19 2d4aA1 GLU 90 HB3 0.00 0.01 0.00 -0.04 1.99 1.96 2d4aA1 GLU 90 HG2 0.00 -0.04 0.10 -0.04 2.34 2.36 2d4aA1 GLU 90 HG3 0.00 0.07 0.07 -0.04 2.34 2.44 2d4aA1 ALA 91 H 0.00 0.17 -0.40 -0.55 8.40 7.62 2d4aA1 ALA 91 HA 0.00 0.08 0.53 -0.75 4.34 4.20 2d4aA1 ALA 91 HB3 0.00 0.05 0.08 -0.04 1.41 1.51 2d4aA1 ASN 92 H 0.01 0.90 0.15 -0.55 8.53 9.04 2d4aA1 ASN 92 HA 0.01 -0.06 0.39 -0.75 4.76 4.34 2d4aA1 ASN 92 HB2 0.02 0.16 0.07 -0.04 2.88 3.09 2d4aA1 ASN 92 HB3 0.02 -0.11 -0.01 -0.04 2.79 2.65 2d4aA1 ASN 92 HD21 0.02 0.53 0.21 -0.04 7.03 7.75 2d4aA1 ASN 92 HD22 0.02 0.29 0.15 -0.04 7.74 8.16 2d4aA1 ALA 93 H 0.01 0.29 -0.69 -0.55 8.40 7.46 2d4aA1 ALA 93 HA 0.02 0.03 0.45 -0.75 4.34 4.08 2d4aA1 ALA 93 HB3 0.01 0.08 0.09 -0.04 1.41 1.55 2d4aA1 ASN 94 H 0.00 0.43 -0.12 -0.55 8.53 8.29 2d4aA1 ASN 94 HA -0.01 0.06 0.45 -0.75 4.76 4.51 2d4aA1 ASN 94 HB2 -0.00 0.15 0.27 -0.04 2.88 3.26 2d4aA1 ASN 94 HB3 -0.01 -0.06 -0.02 -0.04 2.79 2.66 2d4aA1 ASN 94 HD21 -0.00 -0.06 0.03 -0.04 7.03 6.96 2d4aA1 ASN 94 HD22 0.00 0.06 0.08 -0.04 7.74 7.84 2d4aA1 THR 95 H 0.00 0.52 -0.13 -0.55 8.28 8.12 2d4aA1 THR 95 HA -0.01 0.03 0.35 -0.75 4.39 4.01 2d4aA1 THR 95 HB 0.01 0.08 0.04 -0.04 4.32 4.41 2d4aA1 THR 95 HG23 0.01 -0.02 -0.19 -0.04 1.22 0.98 2d4aA1 MET 96 H -0.00 0.49 -0.36 -0.55 8.47 8.05 2d4aA1 MET 96 HA -0.02 -0.09 0.34 -0.75 4.52 4.00 2d4aA1 MET 96 HB2 0.01 0.19 0.17 -0.04 2.15 2.47 2d4aA1 MET 96 HB3 -0.00 -0.02 -0.00 -0.04 2.03 1.97 2d4aA1 MET 96 HG2 0.01 0.32 0.12 -0.04 2.63 3.04 2d4aA1 MET 96 HG3 0.03 -0.06 -0.01 -0.04 2.56 2.48 2d4aA1 MET 96 HE3 0.01 -0.04 -0.11 -0.04 2.10 1.92 2d4aA1 ALA 97 H -0.02 0.55 -0.17 -0.55 8.40 8.23 2d4aA1 ALA 97 HA -0.04 0.07 0.33 -0.75 4.34 3.94 2d4aA1 ALA 97 HB3 -0.02 0.08 0.12 -0.04 1.41 1.55 2d4aA1 ASP 98 H -0.04 0.42 -0.33 -0.55 8.40 7.90 2d4aA1 ASP 98 HA -0.07 0.07 0.49 -0.75 4.63 4.36 2d4aA1 ASP 98 HB2 -0.04 0.03 0.05 -0.04 2.71 2.70 2d4aA1 ASP 98 HB3 -0.05 0.07 0.13 -0.04 2.70 2.80 2d4aA1 LEU 99 H -0.08 0.64 0.05 -0.55 8.37 8.44 2d4aA1 LEU 99 HA -0.21 -0.00 0.58 -0.75 4.35 3.96 2d4aA1 LEU 99 HB2 -0.05 0.14 0.13 -0.04 1.64 1.82 2d4aA1 LEU 99 HB3 -0.05 -0.03 -0.03 -0.04 1.64 1.49 2d4aA1 LEU 99 HG -0.05 -0.03 0.01 -0.04 1.64 1.53 2d4aA1 LEU 99 HD13 -0.04 0.04 -0.00 -0.04 0.93 0.89 2d4aA1 LEU 99 HD23 0.03 -0.03 -0.05 -0.04 0.89 0.80 2d4aA1 ALA 100 H -0.10 0.61 -0.28 -0.55 8.40 8.08 2d4aA1 ALA 100 HA -0.17 -0.04 0.30 -0.75 4.34 3.68 2d4aA1 ALA 100 HB3 -0.13 0.07 -0.00 -0.04 1.41 1.31 2d4aA1 GLU 101 H -0.12 0.32 -0.39 -0.55 8.60 7.86 2d4aA1 GLU 101 HA -0.13 0.13 0.27 -0.75 4.29 3.82 2d4aA1 GLU 101 HB2 -0.11 0.17 0.15 -0.04 2.09 2.25 2d4aA1 GLU 101 HB3 -0.11 -0.07 -0.00 -0.04 1.99 1.77 2d4aA1 GLU 101 HG2 -0.09 0.12 0.06 -0.04 2.34 2.39 2d4aA1 GLU 101 HG3 -0.07 -0.06 0.04 -0.04 2.34 2.21 2d4aA1 LYS 102 H -0.16 0.31 -0.23 -0.55 8.42 7.78 2d4aA1 LYS 102 HA -0.16 0.05 0.46 -0.75 4.32 3.91 2d4aA1 LYS 102 HB2 -0.16 0.10 0.06 -0.04 1.87 1.83 2d4aA1 LYS 102 HB3 -0.01 -0.09 0.01 -0.04 1.79 1.66 2d4aA1 LYS 102 HG2 -0.28 0.24 0.15 -0.04 1.46 1.54 2d4aA1 LYS 102 HG3 -0.84 -0.10 0.02 -0.04 1.46 0.51 2d4aA1 LYS 102 HD2 -0.12 -0.10 -0.02 -0.04 1.69 1.41 2d4aA1 LYS 102 HD3 -0.11 0.02 -0.09 -0.04 1.68 1.47 2d4aA1 LYS 102 HE2 -0.18 0.12 -0.03 -0.04 2.99 2.86 2d4aA1 LYS 102 HE3 -0.37 -0.06 -0.04 -0.04 2.99 2.47 2d4aA1 ILE 103 H -0.10 0.51 -0.12 -0.55 8.25 8.00 2d4aA1 ILE 103 HA 0.08 0.01 0.39 -0.75 4.18 3.91 2d4aA1 ILE 103 HB -0.19 0.11 0.04 -0.04 1.89 1.81 2d4aA1 ILE 103 HG12 -0.04 0.16 -0.10 -0.04 1.49 1.46 2d4aA1 ILE 103 HG13 -0.04 -0.05 -0.11 -0.04 1.21 0.96 2d4aA1 ILE 103 HG23 0.04 0.01 -0.19 -0.04 0.93 0.75 2d4aA1 ILE 103 HD13 0.08 -0.02 -0.12 -0.04 0.88 0.78 2d4aA1 LYS 104 H -0.14 0.51 -0.15 -0.55 8.42 8.09 2d4aA1 LYS 104 HA 0.17 0.06 0.35 -0.75 4.32 4.15 2d4aA1 LYS 104 HB2 -0.18 0.14 0.19 -0.04 1.87 1.99 2d4aA1 LYS 104 HB3 -0.11 0.02 0.13 -0.04 1.79 1.78 2d4aA1 LYS 104 HG2 -0.02 -0.10 -0.04 -0.04 1.46 1.25 2d4aA1 LYS 104 HG3 0.02 0.15 0.15 -0.04 1.46 1.74 2d4aA1 LYS 104 HD2 -0.11 0.21 0.11 -0.04 1.69 1.85 2d4aA1 LYS 104 HD3 -0.09 -0.12 0.01 -0.04 1.68 1.44 2d4aA1 LYS 104 HE2 -0.04 -0.12 0.00 -0.04 2.99 2.79 2d4aA1 LYS 104 HE3 -0.04 0.13 -0.01 -0.04 2.99 3.03 2d4aA1 ALA 105 H -0.20 0.20 -0.54 -0.55 8.40 7.31 2d4aA1 ALA 105 HA -0.17 0.12 0.65 -0.75 4.34 4.19 2d4aA1 ALA 105 HB3 -0.60 -0.01 0.07 -0.04 1.41 0.83 2d4aA1 TYR 106 H -0.10 0.36 -0.08 -0.55 8.29 7.92 2d4aA1 TYR 106 HA 0.04 0.22 1.05 -0.75 4.56 5.12 2d4aA1 TYR 106 HB2 0.07 0.08 -0.03 -0.04 3.06 3.13 2d4aA1 TYR 106 HB3 0.05 -0.08 0.06 -0.04 2.98 2.97 2d4aA1 TYR 106 HD2 0.06 0.10 -0.10 -0.04 7.15 7.16 2d4aA1 TYR 106 HE2 0.05 -0.05 -0.09 -0.04 6.85 6.72 2d4aA1 ALA 107 H 0.14 0.63 -0.05 -0.55 8.40 8.56 2d4aA1 ALA 107 HA 0.10 0.07 0.79 -0.75 4.34 4.54 2d4aA1 ALA 107 HB3 0.15 0.01 -0.01 -0.04 1.41 1.52 2d4aA1 LYS 108 H 0.04 0.14 -0.07 -0.55 8.42 7.98 2d4aA1 LYS 108 HA -0.25 0.14 0.41 -0.75 4.32 3.86 2d4aA1 LYS 108 HB2 -0.07 -0.07 0.04 -0.04 1.87 1.72 2d4aA1 LYS 108 HB3 -0.17 0.01 0.06 -0.04 1.79 1.65 2d4aA1 LYS 108 HG2 0.13 0.15 0.11 -0.04 1.46 1.80 2d4aA1 LYS 108 HG3 0.04 -0.09 -0.05 -0.04 1.46 1.33 2d4aA1 LYS 108 HD2 -0.01 -0.10 0.01 -0.04 1.69 1.55 2d4aA1 LYS 108 HD3 -0.01 -0.04 0.04 -0.04 1.68 1.63 2d4aA1 LYS 108 HE2 0.01 0.18 0.12 -0.04 2.99 3.25 2d4aA1 LYS 108 HE3 -0.01 0.00 0.09 -0.04 2.99 3.03 2d4aA1 ASP 109 H -0.07 -0.01 -0.21 -0.55 8.40 7.56 2d4aA1 ASP 109 HA -0.16 0.14 0.59 -0.75 4.63 4.44 2d4aA1 ASP 109 HB2 -0.04 -0.07 0.05 -0.04 2.71 2.61 2d4aA1 ASP 109 HB3 -0.04 0.05 -0.05 -0.04 2.70 2.62 2d4aA1 ALA 110 H -0.03 0.09 -0.36 -0.55 8.40 7.55 2d4aA1 ALA 110 HA -0.01 0.20 0.54 -0.75 4.34 4.32 2d4aA1 ALA 110 HB3 0.06 0.11 -0.20 -0.04 1.41 1.34 2d4aA1 ILE 111 H 0.03 0.52 0.23 -0.55 8.25 8.48 2d4aA1 ILE 111 HA 0.05 0.22 0.87 -0.75 4.18 4.56 2d4aA1 ILE 111 HB 0.01 -0.03 0.26 -0.04 1.89 2.09 2d4aA1 ILE 111 HG12 -0.01 -0.08 -0.07 -0.04 1.49 1.29 2d4aA1 ILE 111 HG13 -0.01 0.10 -0.11 -0.04 1.21 1.15 2d4aA1 ILE 111 HG23 -0.00 -0.04 -0.13 -0.04 0.93 0.71 2d4aA1 ILE 111 HD13 -0.01 0.02 0.01 -0.04 0.88 0.87 2d4aA1 VAL 112 H 0.14 0.57 0.28 -0.55 8.24 8.67 2d4aA1 VAL 112 HA 0.07 0.31 1.19 -0.75 4.13 4.94 2d4aA1 VAL 112 HB 0.05 -0.11 0.03 -0.04 2.12 2.05 2d4aA1 VAL 112 HG13 0.17 0.04 -0.09 -0.04 0.97 1.05 2d4aA1 VAL 112 HG23 0.04 0.01 -0.05 -0.04 0.95 0.91 2d4aA1 VAL 113 H 0.04 0.54 0.34 -0.55 8.24 8.61 2d4aA1 VAL 113 HA 0.04 0.38 1.04 -0.75 4.13 4.84 2d4aA1 VAL 113 HB 0.04 -0.11 0.11 -0.04 2.12 2.12 2d4aA1 VAL 113 HG13 0.13 -0.01 -0.14 -0.04 0.97 0.90 2d4aA1 VAL 113 HG23 0.02 0.03 -0.25 -0.04 0.95 0.71 2d4aA1 ILE 114 H 0.07 0.61 0.28 -0.55 8.25 8.67 2d4aA1 ILE 114 HA 0.05 0.13 1.02 -0.75 4.18 4.62 2d4aA1 ILE 114 HB 0.07 -0.04 0.02 -0.04 1.89 1.91 2d4aA1 ILE 114 HG12 0.05 0.12 -0.12 -0.04 1.49 1.50 2d4aA1 ILE 114 HG13 0.05 0.05 -0.16 -0.04 1.21 1.10 2d4aA1 ILE 114 HG23 0.05 -0.04 -0.02 -0.04 0.93 0.88 2d4aA1 ILE 114 HD13 0.02 -0.00 -0.19 -0.04 0.88 0.67 2d4aA1 THR 115 H 0.05 0.35 0.39 -0.55 8.28 8.52 2d4aA1 THR 115 HA 0.15 0.17 0.95 -0.75 4.39 4.91 2d4aA1 THR 115 HB 0.01 -0.06 0.02 -0.04 4.32 4.25 2d4aA1 THR 115 HG23 -0.08 0.02 -0.19 -0.04 1.22 0.93 2d4aA1 THR 116 H 0.05 -0.01 0.15 -0.55 8.28 7.92 2d4aA1 THR 116 HA 0.05 -0.01 0.29 -0.75 4.39 3.97 2d4aA1 THR 116 HB 0.04 0.07 -0.06 -0.04 4.32 4.34 2d4aA1 THR 116 HG23 0.03 0.05 -0.01 -0.04 1.22 1.24 2d4aA1 ASN 117 H 0.05 0.11 0.13 -0.55 8.53 8.28 2d4aA1 ASN 117 HA 0.08 -0.04 0.85 -0.75 4.76 4.89 2d4aA1 ASN 117 HB2 0.05 -0.01 0.11 -0.04 2.88 2.99 2d4aA1 ASN 117 HB3 0.04 0.05 0.05 -0.04 2.79 2.89 2d4aA1 ASN 117 HD21 0.20 0.01 0.00 -0.04 7.03 7.21 2d4aA1 ASN 117 HD22 0.08 -0.04 0.01 -0.04 7.74 7.75 2d4aA1 PRO 118 HA 0.05 0.05 0.46 -0.51 4.44 4.49 2d4aA1 PRO 118 HB2 0.02 -0.06 0.18 -0.04 2.28 2.37 2d4aA1 PRO 118 HB3 0.01 0.06 0.11 -0.04 2.02 2.16 2d4aA1 PRO 118 HG2 -0.00 0.08 0.12 -0.04 2.03 2.19 2d4aA1 PRO 118 HG3 0.00 0.05 0.08 -0.04 2.03 2.12 2d4aA1 PRO 118 HD2 0.02 0.09 0.28 -0.04 3.68 4.02 2d4aA1 PRO 118 HD3 0.01 0.19 0.21 -0.04 3.65 4.01 2d4aA1 VAL 119 H 0.13 0.17 0.21 -0.55 8.24 8.20 2d4aA1 VAL 119 HA 0.08 0.36 0.31 -0.75 4.13 4.13 2d4aA1 VAL 119 HB 0.08 -0.17 0.02 -0.04 2.12 2.02 2d4aA1 VAL 119 HG13 0.07 0.05 -0.21 -0.04 0.97 0.84 2d4aA1 VAL 119 HG23 0.16 0.11 0.05 -0.04 0.95 1.23 2d4aA1 ASP 120 H 0.06 0.05 -0.17 -0.55 8.40 7.80 2d4aA1 ASP 120 HA 0.05 0.08 0.29 -0.75 4.63 4.30 2d4aA1 ASP 120 HB2 0.00 -0.03 0.03 -0.04 2.71 2.68 2d4aA1 ASP 120 HB3 -0.01 0.19 -0.06 -0.04 2.70 2.79 2d4aA1 ALA 121 H 0.03 0.08 -0.16 -0.55 8.40 7.81 2d4aA1 ALA 121 HA 0.02 0.09 0.43 -0.75 4.34 4.13 2d4aA1 ALA 121 HB3 0.00 0.03 0.03 -0.04 1.41 1.43 2d4aA1 MET 122 H 0.06 0.58 -0.18 -0.55 8.47 8.38 2d4aA1 MET 122 HA 0.07 0.04 0.30 -0.75 4.52 4.17 2d4aA1 MET 122 HB2 0.06 0.11 -0.07 -0.04 2.15 2.22 2d4aA1 MET 122 HB3 0.05 -0.09 -0.13 -0.04 2.03 1.82 2d4aA1 MET 122 HG2 0.05 0.13 -0.44 -0.04 2.63 2.33 2d4aA1 MET 122 HG3 0.04 -0.12 -0.58 -0.04 2.56 1.86 2d4aA1 MET 122 HE3 0.03 -0.01 -0.19 -0.04 2.10 1.89 2d4aA1 THR 123 H 0.09 0.83 -0.14 -0.55 8.28 8.52 2d4aA1 THR 123 HA 0.08 -0.01 0.30 -0.75 4.39 4.01 2d4aA1 THR 123 HB 0.11 0.08 0.05 -0.04 4.32 4.51 2d4aA1 THR 123 HG23 0.08 0.02 -0.14 -0.04 1.22 1.14 2d4aA1 TYR 124 H 0.24 0.35 -0.45 -0.55 8.29 7.88 2d4aA1 TYR 124 HA 0.19 -0.02 0.29 -0.75 4.56 4.26 2d4aA1 TYR 124 HB2 0.09 -0.03 0.12 -0.04 3.06 3.19 2d4aA1 TYR 124 HB3 0.07 0.21 0.20 -0.04 2.98 3.42 2d4aA1 TYR 124 HD2 0.11 -0.04 -0.14 -0.04 7.15 7.03 2d4aA1 TYR 124 HE2 0.12 0.05 -0.16 -0.04 6.85 6.82 2d4aA1 VAL 125 H 0.21 0.41 -0.01 -0.55 8.24 8.30 2d4aA1 VAL 125 HA 0.14 0.12 0.42 -0.75 4.13 4.05 2d4aA1 VAL 125 HB 0.07 -0.03 0.14 -0.04 2.12 2.26 2d4aA1 VAL 125 HG13 0.02 0.07 -0.07 -0.04 0.97 0.95 2d4aA1 VAL 125 HG23 0.11 0.06 0.05 -0.04 0.95 1.13 2d4aA1 MET 126 H 0.05 0.54 -0.23 -0.55 8.47 8.28 2d4aA1 MET 126 HA -0.07 0.02 0.35 -0.75 4.52 4.07 2d4aA1 MET 126 HB2 -0.00 -0.04 0.03 -0.04 2.15 2.10 2d4aA1 MET 126 HB3 0.02 0.10 0.03 -0.04 2.03 2.14 2d4aA1 MET 126 HG2 -0.03 -0.08 -0.10 -0.04 2.63 2.38 2d4aA1 MET 126 HG3 -0.09 0.05 -0.18 -0.04 2.56 2.30 2d4aA1 MET 126 HE3 -0.03 -0.02 -0.03 -0.04 2.10 1.98 2d4aA1 TYR 127 H 0.08 0.42 -0.29 -0.55 8.29 7.95 2d4aA1 TYR 127 HA -0.14 0.02 0.44 -0.75 4.56 4.13 2d4aA1 TYR 127 HB2 -0.11 0.03 0.12 -0.04 3.06 3.05 2d4aA1 TYR 127 HB3 -0.26 0.10 0.23 -0.04 2.98 3.01 2d4aA1 TYR 127 HD2 -0.44 0.01 -0.06 -0.04 7.15 6.62 2d4aA1 TYR 127 HE2 -0.59 -0.06 -0.06 -0.04 6.85 6.10 2d4aA1 LYS 128 H -0.11 0.59 0.05 -0.55 8.42 8.38 2d4aA1 LYS 128 HA -0.35 -0.01 0.35 -0.75 4.32 3.56 2d4aA1 LYS 128 HB2 -0.07 0.10 0.16 -0.04 1.87 2.02 2d4aA1 LYS 128 HB3 -0.08 -0.02 -0.03 -0.04 1.79 1.62 2d4aA1 LYS 128 HG2 -0.42 0.02 0.08 -0.04 1.46 1.10 2d4aA1 LYS 128 HG3 -0.11 0.02 0.00 -0.04 1.46 1.33 2d4aA1 LYS 128 HD2 -0.06 0.04 0.01 -0.04 1.69 1.64 2d4aA1 LYS 128 HD3 -0.20 -0.01 0.02 -0.04 1.68 1.45 2d4aA1 LYS 128 HE2 -0.21 -0.07 -0.02 -0.04 2.99 2.65 2d4aA1 LYS 128 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 2d4aA1 LYS 129 H -0.12 0.53 -0.18 -0.55 8.42 8.10 2d4aA1 LYS 129 HA -0.11 0.08 0.51 -0.75 4.32 4.04 2d4aA1 LYS 129 HB2 -0.10 0.01 0.07 -0.04 1.87 1.80 2d4aA1 LYS 129 HB3 -0.10 -0.06 -0.00 -0.04 1.79 1.58 2d4aA1 LYS 129 HG2 -0.05 -0.02 0.01 -0.04 1.46 1.36 2d4aA1 LYS 129 HG3 -0.04 -0.08 0.00 -0.04 1.46 1.31 2d4aA1 LYS 129 HD2 -0.05 -0.05 0.04 -0.04 1.69 1.59 2d4aA1 LYS 129 HD3 -0.06 -0.00 0.02 -0.04 1.68 1.60 2d4aA1 LYS 129 HE2 -0.01 0.01 0.02 -0.04 2.99 2.97 2d4aA1 LYS 129 HE3 -0.02 -0.07 0.02 -0.04 2.99 2.88 2d4aA1 THR 130 H -0.24 0.46 -0.13 -0.55 8.28 7.82 2d4aA1 THR 130 HA -0.30 0.09 0.57 -0.75 4.39 4.00 2d4aA1 THR 130 HB -1.40 -0.03 0.06 -0.04 4.32 2.91 2d4aA1 THR 130 HG23 -0.44 0.01 0.09 -0.04 1.22 0.84 2d4aA1 GLY 131 H -0.30 0.54 -0.10 -0.55 8.43 8.03 2d4aA1 GLY 131 HA2 -0.26 0.01 0.29 -0.51 4.01 3.55 2d4aA1 GLY 131 HA3 -0.09 0.07 0.53 -0.51 4.01 4.02 2d4aA1 PHE 132 H -0.01 -0.04 -0.42 -0.55 8.34 7.31 2d4aA1 PHE 132 HA -0.08 0.11 0.34 -0.75 4.62 4.24 2d4aA1 PHE 132 HB2 -0.06 -0.10 -0.04 -0.04 3.15 2.91 2d4aA1 PHE 132 HB3 -0.02 0.07 -0.05 -0.04 3.06 3.02 2d4aA1 PHE 132 HD2 -0.04 0.00 -0.13 -0.04 7.28 7.06 2d4aA1 PHE 132 HE2 -0.03 -0.00 -0.04 -0.04 7.38 7.26 2d4aA1 PHE 132 HZ -0.02 0.07 -0.44 -0.04 7.32 6.89 2d4aA1 PRO 133 HA 0.08 0.05 0.61 -0.51 4.44 4.67 2d4aA1 PRO 133 HB2 0.03 -0.07 0.05 -0.04 2.28 2.25 2d4aA1 PRO 133 HB3 0.01 0.06 0.14 -0.04 2.02 2.19 2d4aA1 PRO 133 HG2 -0.01 -0.04 0.10 -0.04 2.03 2.05 2d4aA1 PRO 133 HG3 -0.05 0.09 0.09 -0.04 2.03 2.11 2d4aA1 PRO 133 HD2 -0.15 0.18 0.22 -0.04 3.68 3.89 2d4aA1 PRO 133 HD3 -0.07 0.17 0.19 -0.04 3.65 3.89 2d4aA1 ARG 134 H 0.18 0.16 0.18 -0.55 8.46 8.43 2d4aA1 ARG 134 HA 0.21 0.09 0.33 -0.75 4.34 4.22 2d4aA1 ARG 134 HB2 0.09 0.03 0.15 -0.04 1.90 2.13 2d4aA1 ARG 134 HB3 0.10 -0.01 0.13 -0.04 1.80 1.97 2d4aA1 ARG 134 HG2 0.04 -0.04 -0.07 -0.04 1.67 1.56 2d4aA1 ARG 134 HG3 0.06 0.07 0.10 -0.04 1.67 1.86 2d4aA1 ARG 134 HD2 0.10 -0.03 0.02 -0.04 3.22 3.26 2d4aA1 ARG 134 HD3 0.07 0.01 -0.04 -0.04 3.22 3.22 2d4aA1 GLU 135 H 0.07 0.11 -0.38 -0.55 8.60 7.85 2d4aA1 GLU 135 HA 0.03 -0.01 0.56 -0.75 4.29 4.11 2d4aA1 GLU 135 HB2 0.02 0.03 0.02 -0.04 2.09 2.13 2d4aA1 GLU 135 HB3 0.01 0.10 0.21 -0.04 1.99 2.28 2d4aA1 GLU 135 HG2 0.02 0.21 0.03 -0.04 2.34 2.56 2d4aA1 GLU 135 HG3 0.03 -0.12 -0.10 -0.04 2.34 2.11 2d4aA1 ARG 136 H 0.09 0.71 -0.12 -0.55 8.46 8.58 2d4aA1 ARG 136 HA 0.03 0.13 1.07 -0.75 4.34 4.82 2d4aA1 ARG 136 HB2 0.04 0.06 0.09 -0.04 1.90 2.06 2d4aA1 ARG 136 HB3 0.07 0.08 0.28 -0.04 1.80 2.18 2d4aA1 ARG 136 HG2 -0.01 -0.03 -0.06 -0.04 1.67 1.53 2d4aA1 ARG 136 HG3 -0.01 -0.08 -0.20 -0.04 1.67 1.34 2d4aA1 ARG 136 HD2 -0.08 0.22 -0.21 -0.04 3.22 3.11 2d4aA1 ARG 136 HD3 -0.06 -0.01 -0.07 -0.04 3.22 3.05 2d4aA1 VAL 137 H 0.09 0.24 -0.23 -0.55 8.24 7.79 2d4aA1 VAL 137 HA 0.09 0.21 0.88 -0.75 4.13 4.55 2d4aA1 VAL 137 HB 0.19 -0.02 0.10 -0.04 2.12 2.35 2d4aA1 VAL 137 HG13 0.09 -0.03 -0.11 -0.04 0.97 0.87 2d4aA1 VAL 137 HG23 0.16 0.02 -0.23 -0.04 0.95 0.86 2d4aA1 ILE 138 H 0.01 0.63 0.08 -0.55 8.25 8.43 2d4aA1 ILE 138 HA -0.03 0.18 0.90 -0.75 4.18 4.48 2d4aA1 ILE 138 HB -0.11 0.05 0.06 -0.04 1.89 1.85 2d4aA1 ILE 138 HG12 -0.42 -0.04 -0.11 -0.04 1.49 0.87 2d4aA1 ILE 138 HG13 -0.16 0.02 -0.17 -0.04 1.21 0.86 2d4aA1 ILE 138 HG23 -0.48 -0.05 -0.32 -0.04 0.93 0.04 2d4aA1 ILE 138 HD13 -0.07 0.01 -0.19 -0.04 0.88 0.59 2d4aA1 GLY 139 H 0.05 0.62 0.30 -0.55 8.43 8.86 2d4aA1 GLY 139 HA2 0.10 0.10 0.89 -0.51 4.01 4.59 2d4aA1 GLY 139 HA3 0.08 0.01 0.33 -0.51 4.01 3.91 2d4aA1 PHE 140 H 0.22 0.84 0.31 -0.55 8.34 9.15 2d4aA1 PHE 140 HA 0.14 0.02 0.58 -0.75 4.62 4.60 2d4aA1 PHE 140 HB2 0.06 0.07 -0.00 -0.04 3.15 3.23 2d4aA1 PHE 140 HB3 -0.00 0.03 0.21 -0.04 3.06 3.26 2d4aA1 PHE 140 HD2 -0.00 0.05 -0.18 -0.04 7.28 7.10 2d4aA1 PHE 140 HE2 -0.10 0.05 -0.15 -0.04 7.38 7.14 2d4aA1 PHE 140 HZ -0.11 0.03 -0.13 -0.04 7.32 7.07 2d4aA1 SER 141 H -0.83 0.06 0.13 -0.55 8.46 7.28 2d4aA1 SER 141 HA -1.02 0.12 0.45 -0.75 4.49 3.29 2d4aA1 SER 141 HB2 -0.42 -0.05 -0.08 -0.04 3.95 3.36 2d4aA1 SER 141 HB3 -0.32 0.14 -0.23 -0.04 3.93 3.48 2d4aA1 GLY 142 H -0.43 0.23 0.03 -0.55 8.43 7.71 2d4aA1 GLY 142 HA2 -0.22 0.03 0.18 -0.51 4.01 3.49 2d4aA1 GLY 142 HA3 -0.29 0.24 0.22 -0.51 4.01 3.67 2d4aA1 ILE 143 H -0.65 0.23 0.05 -0.55 8.25 7.33 2d4aA1 ILE 143 HA -0.24 0.11 0.31 -0.75 4.18 3.60 2d4aA1 ILE 143 HB -0.45 -0.07 0.02 -0.04 1.89 1.36 2d4aA1 ILE 143 HG12 -0.86 0.07 0.01 -0.04 1.49 0.67 2d4aA1 ILE 143 HG13 -0.49 -0.00 0.09 -0.04 1.21 0.76 2d4aA1 ILE 143 HG23 -0.09 0.02 -0.14 -0.04 0.93 0.68 2d4aA1 ILE 143 HD13 -0.74 0.02 -0.00 -0.04 0.88 0.12 2d4aA1 LEU 144 H -0.45 0.11 -0.64 -0.55 8.37 6.85 2d4aA1 LEU 144 HA 0.01 0.11 0.47 -0.75 4.35 4.18 2d4aA1 LEU 144 HB2 0.27 -0.02 -0.12 -0.04 1.64 1.73 2d4aA1 LEU 144 HB3 -0.08 0.22 0.00 -0.04 1.64 1.74 2d4aA1 LEU 144 HG 0.12 0.03 -0.27 -0.04 1.64 1.47 2d4aA1 LEU 144 HD13 0.05 -0.01 -0.04 -0.04 0.93 0.89 2d4aA1 LEU 144 HD23 0.25 -0.01 -0.15 -0.04 0.89 0.93 2d4aA1 ASP 145 H -0.12 0.39 0.00 -0.55 8.40 8.12 2d4aA1 ASP 145 HA 0.04 0.03 0.41 -0.75 4.63 4.35 2d4aA1 ASP 145 HB2 -0.06 0.08 0.07 -0.04 2.71 2.76 2d4aA1 ASP 145 HB3 -0.01 -0.01 -0.12 -0.04 2.70 2.53 2d4aA1 SER 146 H -0.08 0.59 -0.14 -0.55 8.46 8.28 2d4aA1 SER 146 HA -0.01 -0.00 0.29 -0.75 4.49 4.01 2d4aA1 SER 146 HB2 -0.05 -0.03 0.05 -0.04 3.95 3.88 2d4aA1 SER 146 HB3 -0.05 0.07 0.07 -0.04 3.93 3.97 2d4aA1 ALA 147 H -0.05 0.40 -0.26 -0.55 8.40 7.94 2d4aA1 ALA 147 HA -0.07 0.06 0.37 -0.75 4.34 3.94 2d4aA1 ALA 147 HB3 -0.10 0.03 0.10 -0.04 1.41 1.40 2d4aA1 ARG 148 H -0.03 0.52 -0.20 -0.55 8.46 8.20 2d4aA1 ARG 148 HA -0.15 0.01 0.46 -0.75 4.34 3.91 2d4aA1 ARG 148 HB2 0.05 0.13 0.21 -0.04 1.90 2.25 2d4aA1 ARG 148 HB3 0.14 -0.04 0.02 -0.04 1.80 1.88 2d4aA1 ARG 148 HG2 -0.08 -0.04 0.03 -0.04 1.67 1.54 2d4aA1 ARG 148 HG3 -0.05 0.03 0.04 -0.04 1.67 1.66 2d4aA1 ARG 148 HD2 0.06 0.04 -0.06 -0.04 3.22 3.21 2d4aA1 ARG 148 HD3 0.10 0.05 0.05 -0.04 3.22 3.38 2d4aA1 MET 149 H 0.06 0.70 -0.01 -0.55 8.47 8.67 2d4aA1 MET 149 HA 0.21 -0.02 0.36 -0.75 4.52 4.31 2d4aA1 MET 149 HB2 0.07 0.00 0.05 -0.04 2.15 2.23 2d4aA1 MET 149 HB3 0.05 0.10 0.08 -0.04 2.03 2.22 2d4aA1 MET 149 HG2 0.06 0.01 -0.26 -0.04 2.63 2.39 2d4aA1 MET 149 HG3 0.09 -0.06 -0.06 -0.04 2.56 2.49 2d4aA1 MET 149 HE3 0.03 -0.01 -0.08 -0.04 2.10 2.00 2d4aA1 ALA 150 H 0.04 0.79 -0.16 -0.55 8.40 8.52 2d4aA1 ALA 150 HA 0.07 -0.06 0.34 -0.75 4.34 3.94 2d4aA1 ALA 150 HB3 0.06 0.03 0.10 -0.04 1.41 1.56 2d4aA1 TYR 151 H 0.04 0.54 -0.28 -0.55 8.29 8.05 2d4aA1 TYR 151 HA 0.06 -0.05 0.46 -0.75 4.56 4.27 2d4aA1 TYR 151 HB2 -0.31 0.00 0.14 -0.04 3.06 2.85 2d4aA1 TYR 151 HB3 -0.39 0.12 0.31 -0.04 2.98 2.97 2d4aA1 TYR 151 HD2 -0.70 0.00 -0.05 -0.04 7.15 6.37 2d4aA1 TYR 151 HE2 -0.04 -0.00 -0.04 -0.04 6.85 6.72 2d4aA1 TYR 152 H -0.01 0.70 0.04 -0.55 8.29 8.46 2d4aA1 TYR 152 HA -0.11 0.01 0.43 -0.75 4.56 4.13 2d4aA1 TYR 152 HB2 0.06 0.07 0.16 -0.04 3.06 3.31 2d4aA1 TYR 152 HB3 0.03 -0.07 0.04 -0.04 2.98 2.94 2d4aA1 TYR 152 HD2 0.09 -0.01 -0.08 -0.04 7.15 7.11 2d4aA1 TYR 152 HE2 0.15 -0.01 -0.11 -0.04 6.85 6.84 2d4aA1 ILE 153 H 0.10 0.69 -0.09 -0.55 8.25 8.40 2d4aA1 ILE 153 HA 0.06 -0.01 0.37 -0.75 4.18 3.84 2d4aA1 ILE 153 HB 0.06 0.11 0.08 -0.04 1.89 2.10 2d4aA1 ILE 153 HG12 0.06 -0.07 -0.02 -0.04 1.49 1.42 2d4aA1 ILE 153 HG13 0.09 0.17 0.02 -0.04 1.21 1.44 2d4aA1 ILE 153 HG23 0.04 -0.02 -0.21 -0.04 0.93 0.70 2d4aA1 ILE 153 HD13 0.05 -0.03 -0.15 -0.04 0.88 0.72 2d4aA1 SER 154 H 0.01 0.57 -0.19 -0.55 8.46 8.31 2d4aA1 SER 154 HA -0.01 -0.03 0.40 -0.75 4.49 4.09 2d4aA1 SER 154 HB2 -0.03 0.50 -0.03 -0.04 3.95 4.35 2d4aA1 SER 154 HB3 0.07 -0.00 -0.05 -0.04 3.93 3.91 2d4aA1 GLN 155 H -0.14 0.42 -0.21 -0.55 8.47 7.99 2d4aA1 GLN 155 HA -0.11 0.03 0.47 -0.75 4.36 4.00 2d4aA1 GLN 155 HB2 -0.11 0.12 0.15 -0.04 2.15 2.27 2d4aA1 GLN 155 HB3 -0.06 -0.04 0.02 -0.04 2.02 1.89 2d4aA1 GLN 155 HG2 -0.78 0.14 0.05 -0.04 2.40 1.77 2d4aA1 GLN 155 HG3 -0.50 -0.07 -0.01 -0.04 2.39 1.77 2d4aA1 GLN 155 HE21 -0.03 -0.02 -0.02 -0.04 6.97 6.86 2d4aA1 GLN 155 HE22 -0.19 0.00 -0.05 -0.04 7.69 7.42 2d4aA1 LYS 156 H -0.01 0.30 -0.33 -0.55 8.42 7.83 2d4aA1 LYS 156 HA -0.00 0.11 0.64 -0.75 4.32 4.31 2d4aA1 LYS 156 HB2 0.02 -0.04 0.07 -0.04 1.87 1.88 2d4aA1 LYS 156 HB3 0.02 0.13 0.14 -0.04 1.79 2.04 2d4aA1 LYS 156 HG2 0.01 0.02 -0.17 -0.04 1.46 1.28 2d4aA1 LYS 156 HG3 0.01 -0.01 0.07 -0.04 1.46 1.49 2d4aA1 LYS 156 HD2 0.02 0.00 0.00 -0.04 1.69 1.67 2d4aA1 LYS 156 HD3 0.01 -0.07 -0.01 -0.04 1.68 1.56 2d4aA1 LYS 156 HE2 0.01 0.03 0.01 -0.04 2.99 3.00 2d4aA1 LYS 156 HE3 0.00 -0.07 0.02 -0.04 2.99 2.90 2d4aA1 LEU 157 H -0.01 0.32 -0.03 -0.55 8.37 8.10 2d4aA1 LEU 157 HA -0.00 0.15 0.67 -0.75 4.35 4.42 2d4aA1 LEU 157 HB2 0.00 -0.01 -0.01 -0.04 1.64 1.58 2d4aA1 LEU 157 HB3 0.00 -0.02 0.04 -0.04 1.64 1.62 2d4aA1 LEU 157 HG 0.01 0.06 -0.04 -0.04 1.64 1.63 2d4aA1 LEU 157 HD13 0.02 -0.02 -0.11 -0.04 0.93 0.78 2d4aA1 LEU 157 HD23 0.01 0.01 -0.08 -0.04 0.89 0.79 2d4aA1 GLY 158 H -0.02 0.24 -0.39 -0.55 8.43 7.71 2d4aA1 GLY 158 HA2 -0.03 0.03 0.28 -0.51 4.01 3.79 2d4aA1 GLY 158 HA3 -0.02 0.01 0.33 -0.51 4.01 3.82 2d4aA1 VAL 159 H -0.04 0.25 -0.05 -0.55 8.24 7.85 2d4aA1 VAL 159 HA -0.05 0.16 0.76 -0.75 4.13 4.26 2d4aA1 VAL 159 HB -0.03 -0.08 0.07 -0.04 2.12 2.03 2d4aA1 VAL 159 HG13 -0.01 0.06 -0.21 -0.04 0.97 0.76 2d4aA1 VAL 159 HG23 -0.01 0.01 -0.28 -0.04 0.95 0.63 2d4aA1 SER 160 H -0.09 0.13 0.12 -0.55 8.46 8.07 2d4aA1 SER 160 HA -0.32 0.13 0.51 -0.75 4.49 4.06 2d4aA1 SER 160 HB2 -0.20 0.12 0.11 -0.04 3.95 3.94 2d4aA1 SER 160 HB3 -0.12 0.03 0.15 -0.04 3.93 3.95 2d4aA1 PHE 161 H -0.87 0.20 0.17 -0.55 8.34 7.29 2d4aA1 PHE 161 HA 0.00 0.15 0.41 -0.75 4.62 4.43 2d4aA1 PHE 161 HB2 0.03 0.00 -0.06 -0.04 3.15 3.09 2d4aA1 PHE 161 HB3 0.00 0.14 -0.05 -0.04 3.06 3.11 2d4aA1 PHE 161 HD2 0.05 0.07 -0.13 -0.04 7.28 7.23 2d4aA1 PHE 161 HE2 0.08 0.02 -0.01 -0.04 7.38 7.43 2d4aA1 PHE 161 HZ 0.04 0.02 -0.01 -0.04 7.32 7.33 2d4aA1 LYS 162 H -0.11 -0.02 -0.36 -0.55 8.42 7.37 2d4aA1 LYS 162 HA 0.19 0.12 0.44 -0.75 4.32 4.32 2d4aA1 LYS 162 HB2 -0.01 -0.03 -0.08 -0.04 1.87 1.72 2d4aA1 LYS 162 HB3 0.06 0.07 -0.03 -0.04 1.79 1.85 2d4aA1 LYS 162 HG2 0.03 -0.11 0.02 -0.04 1.46 1.36 2d4aA1 LYS 162 HG3 -0.09 0.00 0.01 -0.04 1.46 1.35 2d4aA1 LYS 162 HD2 0.17 0.03 -0.00 -0.04 1.69 1.84 2d4aA1 LYS 162 HD3 0.13 0.00 -0.01 -0.04 1.68 1.76 2d4aA1 LYS 162 HE2 0.03 0.00 -0.02 -0.04 2.99 2.96 2d4aA1 LYS 162 HE3 0.04 0.01 -0.03 -0.04 2.99 2.97 2d4aA1 SER 163 H -0.00 0.09 -0.40 -0.55 8.46 7.61 2d4aA1 SER 163 HA 0.03 0.19 0.64 -0.75 4.49 4.59 2d4aA1 SER 163 HB2 -0.01 0.18 0.07 -0.04 3.95 4.15 2d4aA1 SER 163 HB3 0.01 -0.08 0.10 -0.04 3.93 3.92 2d4aA1 VAL 164 H 0.08 0.38 -0.50 -0.55 8.24 7.66 2d4aA1 VAL 164 HA 0.04 0.07 0.81 -0.75 4.13 4.30 2d4aA1 VAL 164 HB 0.10 0.10 0.15 -0.04 2.12 2.42 2d4aA1 VAL 164 HG13 0.05 -0.03 -0.18 -0.04 0.97 0.77 2d4aA1 VAL 164 HG23 0.06 0.01 -0.09 -0.04 0.95 0.88 2d4aA1 ASN 165 H 0.04 1.00 0.34 -0.55 8.53 9.36 2d4aA1 ASN 165 HA 0.04 0.19 0.87 -0.75 4.76 5.10 2d4aA1 ASN 165 HB2 0.03 0.03 -0.05 -0.04 2.88 2.84 2d4aA1 ASN 165 HB3 0.02 -0.13 0.23 -0.04 2.79 2.88 2d4aA1 ASN 165 HD21 0.01 0.00 -0.06 -0.04 7.03 6.94 2d4aA1 ASN 165 HD22 0.01 0.01 -0.02 -0.04 7.74 7.71 2d4aA1 ALA 166 H 0.03 0.26 0.02 -0.55 8.40 8.16 2d4aA1 ALA 166 HA 0.02 0.09 0.96 -0.75 4.34 4.67 2d4aA1 ALA 166 HB3 0.03 0.02 -0.04 -0.04 1.41 1.38 2d4aA1 ILE 167 H 0.00 0.14 0.08 -0.55 8.25 7.93 2d4aA1 ILE 167 HA -0.02 0.19 0.81 -0.75 4.18 4.41 2d4aA1 ILE 167 HB -0.00 -0.02 0.00 -0.04 1.89 1.83 2d4aA1 ILE 167 HG12 0.00 0.04 -0.11 -0.04 1.49 1.39 2d4aA1 ILE 167 HG13 -0.00 0.03 -0.10 -0.04 1.21 1.10 2d4aA1 ILE 167 HG23 -0.03 -0.01 -0.18 -0.04 0.93 0.66 2d4aA1 ILE 167 HD13 0.01 -0.00 -0.45 -0.04 0.88 0.40 2d4aA1 VAL 168 H -0.07 0.28 0.16 -0.55 8.24 8.06 2d4aA1 VAL 168 HA -0.19 0.16 0.93 -0.75 4.13 4.27 2d4aA1 VAL 168 HB -0.12 0.08 -0.11 -0.04 2.12 1.93 2d4aA1 VAL 168 HG13 -0.04 -0.01 -0.43 -0.04 0.97 0.45 2d4aA1 VAL 168 HG23 -0.09 -0.02 -0.15 -0.04 0.95 0.65 2d4aA1 LEU 169 H -0.53 0.77 0.33 -0.55 8.37 8.38 2d4aA1 LEU 169 HA -0.16 0.22 0.75 -0.75 4.35 4.40 2d4aA1 LEU 169 HB2 -0.99 0.02 -0.00 -0.04 1.64 0.63 2d4aA1 LEU 169 HB3 -0.02 -0.05 0.19 -0.04 1.64 1.72 2d4aA1 LEU 169 HG -0.16 -0.05 -0.35 -0.04 1.64 1.04 2d4aA1 LEU 169 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.84 2d4aA1 LEU 169 HD23 -0.08 0.02 0.16 -0.04 0.89 0.95 2d4aA1 GLY 170 H 0.07 0.35 0.24 -0.55 8.43 8.54 2d4aA1 GLY 170 HA2 -0.25 0.05 0.43 -0.51 4.01 3.73 2d4aA1 GLY 170 HA3 0.04 0.17 0.86 -0.51 4.01 4.57 2d4aA1 MET 171 H -0.03 0.39 0.18 -0.55 8.47 8.47 2d4aA1 MET 171 HA -0.04 0.03 0.44 -0.75 4.52 4.19 2d4aA1 MET 171 HB2 -0.04 -0.09 -0.02 -0.04 2.15 1.96 2d4aA1 MET 171 HB3 -0.11 0.20 -0.08 -0.04 2.03 2.00 2d4aA1 MET 171 HG2 -0.10 0.24 -0.11 -0.04 2.63 2.62 2d4aA1 MET 171 HG3 -0.05 -0.00 -0.21 -0.04 2.56 2.25 2d4aA1 MET 171 HE3 -0.02 -0.09 -0.42 -0.04 2.10 1.52 2d4aA1 HIS 172 H 0.08 0.12 -0.01 -0.55 8.41 8.06 2d4aA1 HIS 172 HA -0.04 0.19 0.59 -0.75 4.63 4.62 2d4aA1 HIS 172 HB2 -0.05 -0.04 0.05 -0.04 3.26 3.19 2d4aA1 HIS 172 HB3 -0.02 -0.11 0.24 -0.04 3.20 3.28 2d4aA1 HIS 172 HD2 -0.06 0.04 -0.06 -0.04 6.97 6.86 2d4aA1 HIS 172 HE1 0.06 0.00 -0.00 -0.04 7.75 7.77 2d4aA1 GLY 173 H -0.03 0.50 0.01 -0.55 8.43 8.37 2d4aA1 GLY 173 HA2 -0.14 0.12 0.32 -0.51 4.01 3.80 2d4aA1 GLY 173 HA3 -0.06 -0.03 0.48 -0.51 4.01 3.88 2d4aA1 GLN 174 H -0.04 0.14 0.15 -0.55 8.47 8.17 2d4aA1 GLN 174 HA -0.03 0.19 0.39 -0.75 4.36 4.16 2d4aA1 GLN 174 HB2 -0.02 0.06 0.10 -0.04 2.15 2.25 2d4aA1 GLN 174 HB3 -0.03 0.04 0.13 -0.04 2.02 2.12 2d4aA1 GLN 174 HG2 -0.03 -0.04 0.13 -0.04 2.40 2.41 2d4aA1 GLN 174 HG3 -0.03 -0.03 0.09 -0.04 2.39 2.37 2d4aA1 GLN 174 HE21 -0.03 0.04 0.01 -0.04 6.97 6.95 2d4aA1 GLN 174 HE22 -0.03 -0.02 0.02 -0.04 7.69 7.62 2d4aA1 LYS 175 H -0.02 -0.01 -0.17 -0.55 8.42 7.67 2d4aA1 LYS 175 HA 0.01 0.26 0.69 -0.75 4.32 4.53 2d4aA1 LYS 175 HB2 -0.04 -0.07 0.07 -0.04 1.87 1.79 2d4aA1 LYS 175 HB3 -0.03 0.01 0.08 -0.04 1.79 1.82 2d4aA1 LYS 175 HG2 -0.05 0.10 -0.11 -0.04 1.46 1.36 2d4aA1 LYS 175 HG3 -0.03 0.06 -0.10 -0.04 1.46 1.35 2d4aA1 LYS 175 HD2 -0.02 -0.06 -0.52 -0.04 1.69 1.05 2d4aA1 LYS 175 HD3 -0.04 -0.06 -0.06 -0.04 1.68 1.48 2d4aA1 LYS 175 HE2 -0.03 0.04 -0.08 -0.04 2.99 2.89 2d4aA1 LYS 175 HE3 -0.03 -0.01 -0.05 -0.04 2.99 2.86 2d4aA1 MET 176 H 0.01 0.30 -0.38 -0.55 8.47 7.85 2d4aA1 MET 176 HA 0.03 -0.11 0.75 -0.75 4.52 4.45 2d4aA1 MET 176 HB2 0.00 -0.09 0.31 -0.04 2.15 2.34 2d4aA1 MET 176 HB3 0.01 0.06 0.21 -0.04 2.03 2.27 2d4aA1 MET 176 HG2 -0.03 0.05 -0.01 -0.04 2.63 2.60 2d4aA1 MET 176 HG3 0.03 -0.13 -0.02 -0.04 2.56 2.39 2d4aA1 MET 176 HE3 0.02 -0.01 -0.10 -0.04 2.10 1.97 2d4aA1 PHE 177 H 0.01 0.37 0.32 -0.55 8.34 8.50 2d4aA1 PHE 177 HA 0.01 0.28 1.11 -0.75 4.62 5.27 2d4aA1 PHE 177 HB2 0.02 0.04 0.07 -0.04 3.15 3.24 2d4aA1 PHE 177 HB3 0.00 0.04 -0.14 -0.04 3.06 2.92 2d4aA1 PHE 177 HD2 0.01 0.17 -0.12 -0.04 7.28 7.30 2d4aA1 PHE 177 HE2 0.12 -0.06 -0.12 -0.04 7.38 7.28 2d4aA1 PHE 177 HZ 0.21 -0.00 -0.05 -0.04 7.32 7.44 2d4aA1 PRO 178 HA -0.11 0.17 0.89 -0.51 4.44 4.88 2d4aA1 PRO 178 HB2 0.02 -0.00 0.03 -0.04 2.28 2.29 2d4aA1 PRO 178 HB3 0.01 0.00 0.04 -0.04 2.02 2.02 2d4aA1 PRO 178 HG2 0.08 -0.01 0.08 -0.04 2.03 2.14 2d4aA1 PRO 178 HG3 0.05 0.03 0.08 -0.04 2.03 2.15 2d4aA1 PRO 178 HD2 0.15 0.10 0.28 -0.04 3.68 4.17 2d4aA1 PRO 178 HD3 0.07 0.21 0.15 -0.04 3.65 4.04 2d4aA1 VAL 179 H -0.03 0.56 0.11 -0.55 8.24 8.34 2d4aA1 VAL 179 HA 0.12 0.24 0.97 -0.75 4.13 4.70 2d4aA1 VAL 179 HB 0.01 0.01 0.11 -0.04 2.12 2.21 2d4aA1 VAL 179 HG13 0.08 -0.05 -0.02 -0.04 0.97 0.95 2d4aA1 VAL 179 HG23 0.03 0.03 -0.22 -0.04 0.95 0.74 2d4aA1 PRO 180 HA 0.04 0.05 0.41 -0.51 4.44 4.43 2d4aA1 PRO 180 HB2 0.05 0.00 0.02 -0.04 2.28 2.31 2d4aA1 PRO 180 HB3 0.04 0.05 0.00 -0.04 2.02 2.07 2d4aA1 PRO 180 HG2 0.05 0.07 0.00 -0.04 2.03 2.12 2d4aA1 PRO 180 HG3 0.05 0.04 -0.00 -0.04 2.03 2.08 2d4aA1 PRO 180 HD2 0.08 0.08 0.12 -0.04 3.68 3.93 2d4aA1 PRO 180 HD3 0.08 0.30 -0.55 -0.04 3.65 3.44 2d4aA1 ARG 181 H 0.05 0.09 -0.29 -0.55 8.46 7.76 2d4aA1 ARG 181 HA 0.04 0.03 0.35 -0.75 4.34 4.00 2d4aA1 ARG 181 HB2 0.05 -0.05 0.08 -0.04 1.90 1.94 2d4aA1 ARG 181 HB3 0.05 -0.02 -0.01 -0.04 1.80 1.79 2d4aA1 ARG 181 HG2 0.03 0.08 -0.11 -0.04 1.67 1.63 2d4aA1 ARG 181 HG3 0.03 0.01 0.08 -0.04 1.67 1.74 2d4aA1 ARG 181 HD2 0.03 0.03 -0.00 -0.04 3.22 3.24 2d4aA1 ARG 181 HD3 0.04 -0.05 0.01 -0.04 3.22 3.18 2d4aA1 LEU 182 H 0.04 0.56 -0.31 -0.55 8.37 8.10 2d4aA1 LEU 182 HA 0.02 0.20 0.91 -0.75 4.35 4.73 2d4aA1 LEU 182 HB2 0.02 -0.00 0.05 -0.04 1.64 1.66 2d4aA1 LEU 182 HB3 0.02 -0.01 0.10 -0.04 1.64 1.71 2d4aA1 LEU 182 HG 0.04 -0.13 -0.14 -0.04 1.64 1.37 2d4aA1 LEU 182 HD13 0.03 0.01 -0.06 -0.04 0.93 0.86 2d4aA1 LEU 182 HD23 0.02 0.05 -0.07 -0.04 0.89 0.86 2d4aA1 SER 183 H 0.03 0.24 0.02 -0.55 8.46 8.21 2d4aA1 SER 183 HA 0.02 0.22 0.78 -0.75 4.49 4.76 2d4aA1 SER 183 HB2 0.03 -0.06 0.17 -0.04 3.95 4.06 2d4aA1 SER 183 HB3 0.03 0.08 0.23 -0.04 3.93 4.23 2d4aA1 SER 184 H 0.03 0.64 0.41 -0.55 8.46 8.99 2d4aA1 SER 184 HA 0.03 0.05 0.59 -0.75 4.49 4.41 2d4aA1 SER 184 HB2 0.02 -0.13 -0.28 -0.04 3.95 3.52 2d4aA1 SER 184 HB3 0.02 0.14 -0.32 -0.04 3.93 3.72 2d4aA1 VAL 185 H 0.02 0.67 0.08 -0.55 8.24 8.47 2d4aA1 VAL 185 HA 0.03 0.23 0.91 -0.75 4.13 4.55 2d4aA1 VAL 185 HB 0.03 0.03 0.08 -0.04 2.12 2.22 2d4aA1 VAL 185 HG13 0.02 0.01 -0.20 -0.04 0.97 0.77 2d4aA1 VAL 185 HG23 0.03 -0.02 -0.27 -0.04 0.95 0.65 2d4aA1 GLY 186 H 0.02 0.55 0.20 -0.55 8.43 8.65 2d4aA1 GLY 186 HA2 0.01 0.06 0.36 -0.51 4.01 3.93 2d4aA1 GLY 186 HA3 0.01 0.08 0.45 -0.51 4.01 4.03 2d4aA1 GLY 187 H 0.01 0.03 -0.48 -0.55 8.43 7.44 2d4aA1 GLY 187 HA2 0.00 0.00 0.21 -0.51 4.01 3.72 2d4aA1 GLY 187 HA3 -0.00 0.21 0.73 -0.51 4.01 4.44 2d4aA1 VAL 188 H 0.01 0.44 -0.42 -0.55 8.24 7.72 2d4aA1 VAL 188 HA -0.02 0.17 0.65 -0.75 4.13 4.18 2d4aA1 VAL 188 HB 0.02 0.08 0.10 -0.04 2.12 2.28 2d4aA1 VAL 188 HG13 0.04 0.03 -0.13 -0.04 0.97 0.87 2d4aA1 VAL 188 HG23 -0.01 0.01 -0.06 -0.04 0.95 0.86 2d4aA1 PRO 189 HA 0.03 0.24 0.51 -0.51 4.44 4.71 2d4aA1 PRO 189 HB2 0.06 -0.14 0.10 -0.04 2.28 2.26 2d4aA1 PRO 189 HB3 0.03 0.11 0.13 -0.04 2.02 2.25 2d4aA1 PRO 189 HG2 -0.01 0.02 0.11 -0.04 2.03 2.11 2d4aA1 PRO 189 HG3 0.00 0.13 0.10 -0.04 2.03 2.22 2d4aA1 PRO 189 HD2 -0.04 0.04 0.22 -0.04 3.68 3.86 2d4aA1 PRO 189 HD3 -0.02 0.36 0.33 -0.04 3.65 4.28 2d4aA1 LEU 190 H 0.04 0.59 0.22 -0.55 8.37 8.67 2d4aA1 LEU 190 HA 0.04 0.09 0.24 -0.75 4.35 3.96 2d4aA1 LEU 190 HB2 0.04 0.12 -0.14 -0.04 1.64 1.61 2d4aA1 LEU 190 HB3 0.04 -0.01 0.04 -0.04 1.64 1.66 2d4aA1 LEU 190 HG 0.04 0.02 -0.10 -0.04 1.64 1.56 2d4aA1 LEU 190 HD13 0.04 -0.02 -0.03 -0.04 0.93 0.87 2d4aA1 LEU 190 HD23 0.04 -0.01 -0.00 -0.04 0.89 0.87 2d4aA1 GLU 191 H 0.06 0.11 -0.71 -0.55 8.60 7.51 2d4aA1 GLU 191 HA 0.03 0.27 0.44 -0.75 4.29 4.28 2d4aA1 GLU 191 HB2 0.05 0.04 -0.05 -0.04 2.09 2.08 2d4aA1 GLU 191 HB3 0.03 0.02 0.06 -0.04 1.99 2.06 2d4aA1 GLU 191 HG2 0.03 0.00 -0.24 -0.04 2.34 2.10 2d4aA1 GLU 191 HG3 0.04 0.04 -0.21 -0.04 2.34 2.17 2d4aA1 HIS 192 H 0.12 0.43 -0.14 -0.55 8.41 8.29 2d4aA1 HIS 192 HA 0.01 0.14 0.77 -0.75 4.63 4.79 2d4aA1 HIS 192 HB2 0.01 -0.07 0.04 -0.04 3.26 3.20 2d4aA1 HIS 192 HB3 0.01 0.11 -0.01 -0.04 3.20 3.26 2d4aA1 HIS 192 HD2 0.01 -0.03 0.03 -0.04 6.97 6.93 2d4aA1 HIS 192 HE1 0.00 -0.01 0.03 -0.04 7.75 7.73 2d4aA1 LEU 193 H 0.07 0.01 -0.30 -0.55 8.37 7.60 2d4aA1 LEU 193 HA 0.03 0.19 0.85 -0.75 4.35 4.66 2d4aA1 LEU 193 HB2 0.04 0.01 -0.04 -0.04 1.64 1.61 2d4aA1 LEU 193 HB3 0.03 -0.02 -0.11 -0.04 1.64 1.50 2d4aA1 LEU 193 HG 0.08 0.01 -0.18 -0.04 1.64 1.50 2d4aA1 LEU 193 HD13 0.03 0.00 -0.07 -0.04 0.93 0.85 2d4aA1 LEU 193 HD23 0.05 0.02 0.00 -0.04 0.89 0.92 2d4aA1 MET 194 H 0.02 0.26 0.05 -0.55 8.47 8.26 2d4aA1 MET 194 HA -0.00 0.18 0.98 -0.75 4.52 4.93 2d4aA1 MET 194 HB2 0.02 0.10 -0.10 -0.04 2.15 2.13 2d4aA1 MET 194 HB3 0.01 -0.15 -0.11 -0.04 2.03 1.74 2d4aA1 MET 194 HG2 0.01 0.08 -0.15 -0.04 2.63 2.53 2d4aA1 MET 194 HG3 0.02 -0.02 -0.28 -0.04 2.56 2.24 2d4aA1 MET 194 HE3 0.02 0.01 -0.04 -0.04 2.10 2.05 2d4aA1 SER 195 H -0.00 0.09 0.13 -0.55 8.46 8.13 2d4aA1 SER 195 HA -0.01 0.33 0.18 -0.75 4.49 4.24 2d4aA1 SER 195 HB2 -0.01 -0.08 0.04 -0.04 3.95 3.86 2d4aA1 SER 195 HB3 -0.01 0.17 -0.06 -0.04 3.93 3.99 2d4aA1 LYS 196 H 0.00 0.21 0.17 -0.55 8.42 8.25 2d4aA1 LYS 196 HA 0.01 0.09 0.27 -0.75 4.32 3.94 2d4aA1 LYS 196 HB2 0.00 0.05 0.20 -0.04 1.87 2.08 2d4aA1 LYS 196 HB3 0.00 -0.02 0.14 -0.04 1.79 1.87 2d4aA1 LYS 196 HG2 0.01 0.04 0.02 -0.04 1.46 1.48 2d4aA1 LYS 196 HG3 0.01 0.01 -0.05 -0.04 1.46 1.39 2d4aA1 LYS 196 HD2 0.02 -0.02 0.02 -0.04 1.69 1.67 2d4aA1 LYS 196 HD3 0.01 0.01 0.05 -0.04 1.68 1.71 2d4aA1 LYS 196 HE2 0.02 0.00 0.00 -0.04 2.99 2.97 2d4aA1 LYS 196 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 2d4aA1 GLU 197 H 0.00 0.09 -0.01 -0.55 8.60 8.13 2d4aA1 GLU 197 HA 0.00 0.14 0.34 -0.75 4.29 4.02 2d4aA1 GLU 197 HB2 -0.00 0.02 0.11 -0.04 2.09 2.18 2d4aA1 GLU 197 HB3 -0.00 0.00 0.04 -0.04 1.99 1.99 2d4aA1 GLU 197 HG2 -0.00 0.02 0.04 -0.04 2.34 2.35 2d4aA1 GLU 197 HG3 -0.00 0.05 -0.00 -0.04 2.34 2.34 2d4aA1 GLU 198 H 0.00 0.06 -0.28 -0.55 8.60 7.84 2d4aA1 GLU 198 HA 0.00 0.09 0.49 -0.75 4.29 4.11 2d4aA1 GLU 198 HB2 0.01 -0.01 0.10 -0.04 2.09 2.15 2d4aA1 GLU 198 HB3 0.01 0.08 0.06 -0.04 1.99 2.10 2d4aA1 GLU 198 HG2 -0.00 0.03 0.02 -0.04 2.34 2.35 2d4aA1 GLU 198 HG3 -0.00 -0.12 0.06 -0.04 2.34 2.24 2d4aA1 ILE 199 H 0.01 0.82 -0.02 -0.55 8.25 8.52 2d4aA1 ILE 199 HA 0.02 0.03 0.45 -0.75 4.18 3.94 2d4aA1 ILE 199 HB 0.02 0.06 -0.04 -0.04 1.89 1.90 2d4aA1 ILE 199 HG12 0.03 -0.02 -0.08 -0.04 1.49 1.38 2d4aA1 ILE 199 HG13 0.02 0.06 -0.22 -0.04 1.21 1.03 2d4aA1 ILE 199 HG23 0.03 -0.02 -0.04 -0.04 0.93 0.86 2d4aA1 ILE 199 HD13 0.03 0.03 -0.20 -0.04 0.88 0.69 2d4aA1 GLU 200 H 0.01 0.38 -0.45 -0.55 8.60 7.99 2d4aA1 GLU 200 HA 0.01 0.06 0.62 -0.75 4.29 4.23 2d4aA1 GLU 200 HB2 0.00 0.14 0.17 -0.04 2.09 2.36 2d4aA1 GLU 200 HB3 0.00 -0.05 0.05 -0.04 1.99 1.95 2d4aA1 GLU 200 HG2 0.01 0.11 0.00 -0.04 2.34 2.42 2d4aA1 GLU 200 HG3 0.01 -0.06 -0.02 -0.04 2.34 2.22 2d4aA1 GLU 201 H -0.00 0.32 -0.16 -0.55 8.60 8.21 2d4aA1 GLU 201 HA -0.03 0.07 0.51 -0.75 4.29 4.08 2d4aA1 GLU 201 HB2 -0.01 0.12 0.19 -0.04 2.09 2.34 2d4aA1 GLU 201 HB3 -0.03 -0.02 0.02 -0.04 1.99 1.92 2d4aA1 GLU 201 HG2 -0.02 -0.03 0.04 -0.04 2.34 2.29 2d4aA1 GLU 201 HG3 -0.01 0.29 0.16 -0.04 2.34 2.74 2d4aA1 VAL 202 H -0.00 0.45 -0.05 -0.55 8.24 8.09 2d4aA1 VAL 202 HA -0.04 0.05 0.38 -0.75 4.13 3.76 2d4aA1 VAL 202 HB 0.10 -0.03 -0.02 -0.04 2.12 2.13 2d4aA1 VAL 202 HG13 0.04 0.08 -0.01 -0.04 0.97 1.04 2d4aA1 VAL 202 HG23 0.04 0.02 0.01 -0.04 0.95 0.98 2d4aA1 VAL 203 H 0.01 0.38 -0.31 -0.55 8.24 7.77 2d4aA1 VAL 203 HA 0.04 -0.01 0.39 -0.75 4.13 3.79 2d4aA1 VAL 203 HB 0.02 0.08 0.16 -0.04 2.12 2.34 2d4aA1 VAL 203 HG13 0.04 -0.01 -0.03 -0.04 0.97 0.93 2d4aA1 VAL 203 HG23 0.04 0.10 0.13 -0.04 0.95 1.18 2d4aA1 SER 204 H -0.02 0.47 -0.29 -0.55 8.46 8.08 2d4aA1 SER 204 HA -0.02 0.00 0.36 -0.75 4.49 4.08 2d4aA1 SER 204 HB2 -0.03 0.18 0.21 -0.04 3.95 4.27 2d4aA1 SER 204 HB3 -0.06 0.10 0.15 -0.04 3.93 4.08 2d4aA1 GLU 205 H -0.13 0.56 -0.29 -0.55 8.60 8.20 2d4aA1 GLU 205 HA -0.25 -0.01 0.38 -0.75 4.29 3.66 2d4aA1 GLU 205 HB2 -0.52 0.15 0.22 -0.04 2.09 1.90 2d4aA1 GLU 205 HB3 -1.45 -0.08 0.01 -0.04 1.99 0.42 2d4aA1 GLU 205 HG2 -0.20 0.36 0.06 -0.04 2.34 2.52 2d4aA1 GLU 205 HG3 -0.31 -0.07 -0.07 -0.04 2.34 1.85 2d4aA1 THR 206 H -0.04 0.78 0.02 -0.55 8.28 8.49 2d4aA1 THR 206 HA 0.27 -0.07 0.35 -0.75 4.39 4.19 2d4aA1 THR 206 HB 0.06 0.14 0.20 -0.04 4.32 4.68 2d4aA1 THR 206 HG23 0.08 -0.03 -0.07 -0.04 1.22 1.16 2d4aA1 VAL 207 H 0.01 0.76 -0.03 -0.55 8.24 8.43 2d4aA1 VAL 207 HA -0.00 -0.02 0.39 -0.75 4.13 3.75 2d4aA1 VAL 207 HB -0.01 0.08 0.11 -0.04 2.12 2.26 2d4aA1 VAL 207 HG13 -0.01 0.00 0.02 -0.04 0.97 0.94 2d4aA1 VAL 207 HG23 0.02 0.03 0.10 -0.04 0.95 1.06 2d4aA1 ASN 208 H -0.03 0.43 -0.46 -0.55 8.53 7.92 2d4aA1 ASN 208 HA -0.02 0.10 0.94 -0.75 4.76 5.02 2d4aA1 ASN 208 HB2 -0.05 0.31 0.13 -0.04 2.88 3.23 2d4aA1 ASN 208 HB3 -0.03 -0.12 0.06 -0.04 2.79 2.66 2d4aA1 ASN 208 HD21 -0.02 -0.01 0.00 -0.04 7.03 6.96 2d4aA1 ASN 208 HD22 -0.02 -0.06 0.02 -0.04 7.74 7.63 2d4aA1 ALA 209 H 0.03 0.54 -0.00 -0.55 8.40 8.42 2d4aA1 ALA 209 HA 0.07 0.01 0.40 -0.75 4.34 4.07 2d4aA1 ALA 209 HB3 0.19 0.02 0.13 -0.04 1.41 1.71 2d4aA1 GLY 210 H 0.01 0.25 -0.13 -0.55 8.43 8.01 2d4aA1 GLY 210 HA2 -0.01 -0.03 0.38 -0.51 4.01 3.84 2d4aA1 GLY 210 HA3 -0.02 0.06 0.28 -0.51 4.01 3.81 2d4aA1 ALA 211 H -0.02 0.32 -0.26 -0.55 8.40 7.89 2d4aA1 ALA 211 HA -0.02 0.02 0.56 -0.75 4.34 4.14 2d4aA1 ALA 211 HB3 -0.02 0.04 0.10 -0.04 1.41 1.49 2d4aA1 LYS 212 H -0.01 0.56 -0.06 -0.55 8.42 8.36 2d4aA1 LYS 212 HA -0.01 0.04 0.48 -0.75 4.32 4.08 2d4aA1 LYS 212 HB2 -0.00 0.03 0.06 -0.04 1.87 1.91 2d4aA1 LYS 212 HB3 0.02 0.15 0.18 -0.04 1.79 2.09 2d4aA1 LYS 212 HG2 0.01 -0.03 -0.16 -0.04 1.46 1.25 2d4aA1 LYS 212 HG3 0.00 -0.02 0.03 -0.04 1.46 1.44 2d4aA1 LYS 212 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.63 2d4aA1 LYS 212 HD3 0.05 0.01 -0.02 -0.04 1.68 1.67 2d4aA1 LYS 212 HE2 0.06 0.00 -0.03 -0.04 2.99 2.98 2d4aA1 LYS 212 HE3 0.06 -0.01 -0.05 -0.04 2.99 2.94 2d4aA1 ILE 213 H -0.02 0.44 -0.12 -0.55 8.25 8.00 2d4aA1 ILE 213 HA -0.04 0.07 0.39 -0.75 4.18 3.85 2d4aA1 ILE 213 HB -0.11 -0.00 0.01 -0.04 1.89 1.74 2d4aA1 ILE 213 HG12 -0.02 0.26 0.20 -0.04 1.49 1.88 2d4aA1 ILE 213 HG13 -0.05 0.08 0.12 -0.04 1.21 1.31 2d4aA1 ILE 213 HG23 -0.03 0.00 0.01 -0.04 0.93 0.88 2d4aA1 ILE 213 HD13 -0.03 -0.07 -0.00 -0.04 0.88 0.74 2d4aA1 THR 214 H -0.04 0.23 -0.51 -0.55 8.28 7.40 2d4aA1 THR 214 HA -0.09 0.04 0.20 -0.75 4.39 3.78 2d4aA1 THR 214 HB -0.03 0.18 0.12 -0.04 4.32 4.56 2d4aA1 THR 214 HG23 -0.01 -0.01 -0.18 -0.04 1.22 0.98 2d4aA1 GLU 215 H -0.03 0.47 -0.06 -0.55 8.60 8.43 2d4aA1 GLU 215 HA -0.01 0.03 0.37 -0.75 4.29 3.92 2d4aA1 GLU 215 HB2 -0.01 0.08 0.18 -0.04 2.09 2.29 2d4aA1 GLU 215 HB3 -0.01 -0.01 0.03 -0.04 1.99 1.95 2d4aA1 GLU 215 HG2 -0.02 0.13 0.12 -0.04 2.34 2.54 2d4aA1 GLU 215 HG3 -0.01 -0.04 0.03 -0.04 2.34 2.28 2d4aA1 LEU 216 H -0.03 0.46 -0.18 -0.55 8.37 8.07 2d4aA1 LEU 216 HA -0.01 0.06 0.43 -0.75 4.35 4.07 2d4aA1 LEU 216 HB2 -0.03 0.01 0.10 -0.04 1.64 1.67 2d4aA1 LEU 216 HB3 -0.02 -0.03 -0.02 -0.04 1.64 1.53 2d4aA1 LEU 216 HG -0.01 0.10 0.05 -0.04 1.64 1.74 2d4aA1 LEU 216 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.81 2d4aA1 LEU 216 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.84 2d4aA1 ARG 217 H -0.09 0.36 -0.12 -0.55 8.46 8.05 2d4aA1 ARG 217 HA -0.04 0.23 1.02 -0.75 4.34 4.79 2d4aA1 ARG 217 HB2 -0.14 -0.04 0.14 -0.04 1.90 1.82 2d4aA1 ARG 217 HB3 -0.11 -0.04 -0.03 -0.04 1.80 1.57 2d4aA1 ARG 217 HG2 -0.27 0.45 0.14 -0.04 1.67 1.95 2d4aA1 ARG 217 HG3 -0.59 -0.27 -0.15 -0.04 1.67 0.62 2d4aA1 ARG 217 HD2 -0.56 -0.04 -0.02 -0.04 3.22 2.55 2d4aA1 ARG 217 HD3 -0.25 -0.06 -0.00 -0.04 3.22 2.87 2d4aA1 GLY 218 H -0.06 0.57 0.06 -0.55 8.43 8.45 2d4aA1 GLY 218 HA2 0.01 0.05 0.33 -0.51 4.01 3.89 2d4aA1 GLY 218 HA3 0.06 0.12 0.52 -0.51 4.01 4.20 2d4aA1 TYR 219 H -0.32 0.23 -0.19 -0.55 8.29 7.46 2d4aA1 TYR 219 HA -0.02 0.10 0.82 -0.75 4.56 4.71 2d4aA1 TYR 219 HB2 -0.04 -0.13 0.01 -0.04 3.06 2.86 2d4aA1 TYR 219 HB3 -0.03 0.13 -0.17 -0.04 2.98 2.87 2d4aA1 TYR 219 HD2 -0.06 0.13 -0.25 -0.04 7.15 6.93 2d4aA1 TYR 219 HE2 -0.12 -0.02 -0.07 -0.04 6.85 6.60 2d4aA1 SER 220 H 0.13 0.07 0.14 -0.55 8.46 8.25 2d4aA1 SER 220 HA -0.04 0.08 -0.03 -0.75 4.49 3.75 2d4aA1 SER 220 HB2 0.01 0.01 0.08 -0.04 3.95 4.01 2d4aA1 SER 220 HB3 0.02 0.01 0.12 -0.04 3.93 4.04 2d4aA1 SER 221 H -0.04 0.12 0.13 -0.55 8.46 8.13 2d4aA1 SER 221 HA -0.12 0.02 0.40 -0.75 4.49 4.04 2d4aA1 SER 221 HB2 -0.02 0.07 0.16 -0.04 3.95 4.11 2d4aA1 SER 221 HB3 0.01 0.01 0.10 -0.04 3.93 4.01 2d4aA1 ASN 222 H -0.23 -0.05 0.23 -0.55 8.53 7.93 2d4aA1 ASN 222 HA -0.06 0.17 0.82 -0.75 4.76 4.94 2d4aA1 ASN 222 HB2 -0.09 -0.04 -0.24 -0.04 2.88 2.47 2d4aA1 ASN 222 HB3 -0.03 0.14 -0.21 -0.04 2.79 2.66 2d4aA1 ASN 222 HD21 -0.28 0.03 -0.05 -0.04 7.03 6.69 2d4aA1 ASN 222 HD22 -0.11 0.25 -0.09 -0.04 7.74 7.75 2d4aA1 TYR 223 H -0.34 0.04 0.19 -0.55 8.29 7.63 2d4aA1 TYR 223 HA -0.02 0.16 0.50 -0.75 4.56 4.45 2d4aA1 TYR 223 HB2 -0.03 -0.00 0.07 -0.04 3.06 3.05 2d4aA1 TYR 223 HB3 -0.02 0.09 0.05 -0.04 2.98 3.06 2d4aA1 TYR 223 HD2 -0.01 0.01 0.01 -0.04 7.15 7.12 2d4aA1 TYR 223 HE2 0.02 0.05 -0.01 -0.04 6.85 6.87 2d4aA1 GLY 224 H 0.04 0.01 -0.07 -0.55 8.43 7.87 2d4aA1 GLY 224 HA2 0.02 0.12 0.33 -0.51 4.01 3.96 2d4aA1 GLY 224 HA3 0.03 0.06 0.22 -0.51 4.01 3.81 2d4aA1 PRO 225 HA -0.35 0.04 0.29 -0.51 4.44 3.91 2d4aA1 PRO 225 HB2 -0.10 0.06 -0.03 -0.04 2.28 2.17 2d4aA1 PRO 225 HB3 -0.10 0.06 -0.02 -0.04 2.02 1.92 2d4aA1 PRO 225 HG2 0.02 0.18 -0.13 -0.04 2.03 2.06 2d4aA1 PRO 225 HG3 0.11 0.04 -0.08 -0.04 2.03 2.07 2d4aA1 PRO 225 HD2 -0.02 0.00 -0.60 -0.04 3.68 3.02 2d4aA1 PRO 225 HD3 0.03 0.02 -0.12 -0.04 3.65 3.54 2d4aA1 ALA 226 H -0.08 0.36 -0.35 -0.55 8.40 7.78 2d4aA1 ALA 226 HA -0.13 -0.00 0.28 -0.75 4.34 3.74 2d4aA1 ALA 226 HB3 0.01 0.06 -0.04 -0.04 1.41 1.39 2d4aA1 ALA 227 H -0.03 0.74 -0.06 -0.55 8.40 8.51 2d4aA1 ALA 227 HA -0.01 0.03 0.41 -0.75 4.34 4.01 2d4aA1 ALA 227 HB3 -0.01 0.02 0.07 -0.04 1.41 1.44 2d4aA1 GLY 228 H -0.16 0.50 -0.35 -0.55 8.43 7.87 2d4aA1 GLY 228 HA2 0.04 0.02 0.40 -0.51 4.01 3.97 2d4aA1 GLY 228 HA3 0.03 -0.02 0.23 -0.51 4.01 3.74 2d4aA1 LEU 229 H -0.32 0.46 -0.26 -0.55 8.37 7.71 2d4aA1 LEU 229 HA -0.10 0.00 0.44 -0.75 4.35 3.94 2d4aA1 LEU 229 HB2 -0.16 0.18 0.12 -0.04 1.64 1.74 2d4aA1 LEU 229 HB3 -0.07 -0.02 -0.06 -0.04 1.64 1.45 2d4aA1 LEU 229 HG -0.50 0.06 -0.14 -0.04 1.64 1.02 2d4aA1 LEU 229 HD13 -0.11 -0.03 -0.18 -0.04 0.93 0.57 2d4aA1 LEU 229 HD23 -0.05 -0.00 -0.12 -0.04 0.89 0.68 2d4aA1 VAL 230 H -0.04 0.37 -0.23 -0.55 8.24 7.79 2d4aA1 VAL 230 HA 0.08 0.04 0.33 -0.75 4.13 3.83 2d4aA1 VAL 230 HB 0.05 0.15 0.14 -0.04 2.12 2.42 2d4aA1 VAL 230 HG13 0.24 -0.00 -0.12 -0.04 0.97 1.04 2d4aA1 VAL 230 HG23 0.04 0.04 -0.05 -0.04 0.95 0.94 2d4aA1 LEU 231 H 0.01 0.37 -0.19 -0.55 8.37 8.01 2d4aA1 LEU 231 HA 0.05 0.05 0.33 -0.75 4.35 4.03 2d4aA1 LEU 231 HB2 -0.09 0.09 0.11 -0.04 1.64 1.71 2d4aA1 LEU 231 HB3 -0.13 -0.02 -0.06 -0.04 1.64 1.38 2d4aA1 LEU 231 HG 0.00 0.11 0.05 -0.04 1.64 1.77 2d4aA1 LEU 231 HD13 -0.07 -0.02 -0.02 -0.04 0.93 0.78 2d4aA1 LEU 231 HD23 0.09 -0.00 -0.03 -0.04 0.89 0.91 2d4aA1 THR 232 H 0.04 0.44 -0.26 -0.55 8.28 7.95 2d4aA1 THR 232 HA 0.18 -0.00 0.32 -0.75 4.39 4.13 2d4aA1 THR 232 HB 0.10 0.09 0.08 -0.04 4.32 4.55 2d4aA1 THR 232 HG23 0.13 -0.01 -0.16 -0.04 1.22 1.14 2d4aA1 VAL 233 H -0.00 0.60 -0.22 -0.55 8.24 8.07 2d4aA1 VAL 233 HA -0.04 0.03 0.38 -0.75 4.13 3.75 2d4aA1 VAL 233 HB -0.06 0.12 0.15 -0.04 2.12 2.30 2d4aA1 VAL 233 HG13 -0.17 -0.00 -0.19 -0.04 0.97 0.56 2d4aA1 VAL 233 HG23 0.00 -0.00 -0.05 -0.04 0.95 0.85 2d4aA1 GLU 234 H -0.17 0.65 -0.08 -0.55 8.60 8.46 2d4aA1 GLU 234 HA -0.51 0.03 0.36 -0.75 4.29 3.41 2d4aA1 GLU 234 HB2 -0.29 0.00 0.07 -0.04 2.09 1.83 2d4aA1 GLU 234 HB3 -0.03 0.09 0.11 -0.04 1.99 2.12 2d4aA1 GLU 234 HG2 -0.00 -0.02 -0.21 -0.04 2.34 2.07 2d4aA1 GLU 234 HG3 -0.06 0.00 0.03 -0.04 2.34 2.27 2d4aA1 ALA 235 H 0.03 0.49 -0.37 -0.55 8.40 8.00 2d4aA1 ALA 235 HA 0.06 -0.02 0.38 -0.75 4.34 4.00 2d4aA1 ALA 235 HB3 0.20 0.03 0.01 -0.04 1.41 1.61 2d4aA1 ILE 236 H 0.00 0.45 -0.22 -0.55 8.25 7.93 2d4aA1 ILE 236 HA 0.01 0.05 0.15 -0.75 4.18 3.63 2d4aA1 ILE 236 HB -0.02 0.06 0.18 -0.04 1.89 2.06 2d4aA1 ILE 236 HG12 0.00 0.00 -0.01 -0.04 1.49 1.44 2d4aA1 ILE 236 HG13 0.03 0.17 0.06 -0.04 1.21 1.44 2d4aA1 ILE 236 HG23 -0.01 0.02 -0.07 -0.04 0.93 0.83 2d4aA1 ILE 236 HD13 -0.00 -0.04 -0.10 -0.04 0.88 0.69 2d4aA1 LYS 237 H -0.07 0.62 0.03 -0.55 8.42 8.44 2d4aA1 LYS 237 HA -0.02 0.04 0.35 -0.75 4.32 3.94 2d4aA1 LYS 237 HB2 -0.14 0.02 0.08 -0.04 1.87 1.79 2d4aA1 LYS 237 HB3 -0.04 -0.00 -0.00 -0.04 1.79 1.70 2d4aA1 LYS 237 HG2 -0.09 0.05 0.05 -0.04 1.46 1.43 2d4aA1 LYS 237 HG3 -0.17 -0.07 -0.08 -0.04 1.46 1.11 2d4aA1 LYS 237 HD2 -0.00 0.04 -0.00 -0.04 1.69 1.69 2d4aA1 LYS 237 HD3 -0.02 0.00 0.02 -0.04 1.68 1.64 2d4aA1 LYS 237 HE2 -0.01 -0.04 -0.08 -0.04 2.99 2.82 2d4aA1 LYS 237 HE3 0.02 -0.03 -0.13 -0.04 2.99 2.80 2d4aA1 ARG 238 H -0.03 0.39 -0.38 -0.55 8.46 7.88 2d4aA1 ARG 238 HA 0.00 0.13 0.60 -0.75 4.34 4.32 2d4aA1 ARG 238 HB2 0.00 0.07 0.09 -0.04 1.90 2.02 2d4aA1 ARG 238 HB3 0.01 -0.06 0.06 -0.04 1.80 1.77 2d4aA1 ARG 238 HG2 0.02 -0.00 -0.01 -0.04 1.67 1.63 2d4aA1 ARG 238 HG3 -0.01 0.07 0.03 -0.04 1.67 1.71 2d4aA1 ARG 238 HD2 0.03 -0.03 -0.02 -0.04 3.22 3.16 2d4aA1 ARG 238 HD3 0.03 -0.03 0.00 -0.04 3.22 3.18 2d4aA1 ASP 239 H -0.00 0.42 -0.43 -0.55 8.40 7.85 2d4aA1 ASP 239 HA 0.01 -0.19 0.43 -0.75 4.63 4.13 2d4aA1 ASP 239 HB2 0.00 0.10 -0.02 -0.04 2.71 2.75 2d4aA1 ASP 239 HB3 0.00 0.19 0.07 -0.04 2.70 2.92 2d4aA1 SER 240 H 0.01 0.29 -0.16 -0.55 8.46 8.05 2d4aA1 SER 240 HA 0.00 0.16 0.25 -0.75 4.49 4.14 2d4aA1 SER 240 HB2 -0.00 -0.03 0.04 -0.04 3.95 3.92 2d4aA1 SER 240 HB3 0.01 0.03 0.02 -0.04 3.93 3.95 2d4aA1 LYS 241 H 0.01 0.14 -0.18 -0.55 8.42 7.83 2d4aA1 LYS 241 HA 0.00 -0.03 0.21 -0.75 4.32 3.74 2d4aA1 LYS 241 HB2 -0.01 0.11 0.28 -0.04 1.87 2.20 2d4aA1 LYS 241 HB3 -0.01 -0.09 0.12 -0.04 1.79 1.77 2d4aA1 LYS 241 HG2 -0.00 0.20 -0.25 -0.04 1.46 1.36 2d4aA1 LYS 241 HG3 -0.00 -0.05 -0.02 -0.04 1.46 1.35 2d4aA1 LYS 241 HD2 0.00 -0.06 -0.04 -0.04 1.69 1.55 2d4aA1 LYS 241 HD3 0.00 -0.06 -0.06 -0.04 1.68 1.53 2d4aA1 LYS 241 HE2 0.00 0.20 0.05 -0.04 2.99 3.20 2d4aA1 LYS 241 HE3 0.00 -0.03 0.00 -0.04 2.99 2.92 2d4aA1 ARG 242 H -0.02 0.20 -0.04 -0.55 8.46 8.06 2d4aA1 ARG 242 HA -0.12 0.21 0.63 -0.75 4.34 4.31 2d4aA1 ARG 242 HB2 -0.07 -0.01 0.03 -0.04 1.90 1.81 2d4aA1 ARG 242 HB3 -0.54 -0.03 -0.18 -0.04 1.80 1.01 2d4aA1 ARG 242 HG2 -0.25 -0.02 -0.03 -0.04 1.67 1.33 2d4aA1 ARG 242 HG3 -0.09 0.11 -0.10 -0.04 1.67 1.55 2d4aA1 ARG 242 HD2 0.01 0.05 -0.05 -0.04 3.22 3.18 2d4aA1 ARG 242 HD3 0.03 -0.03 -0.03 -0.04 3.22 3.14 2d4aA1 ILE 243 H -0.26 0.19 0.11 -0.55 8.25 7.73 2d4aA1 ILE 243 HA -0.04 0.38 0.86 -0.75 4.18 4.63 2d4aA1 ILE 243 HB -0.09 -0.01 0.15 -0.04 1.89 1.89 2d4aA1 ILE 243 HG12 -0.02 0.01 -0.27 -0.04 1.49 1.17 2d4aA1 ILE 243 HG13 -0.06 0.05 -0.15 -0.04 1.21 1.02 2d4aA1 ILE 243 HG23 -0.01 -0.03 -0.21 -0.04 0.93 0.64 2d4aA1 ILE 243 HD13 -0.02 -0.01 -0.08 -0.04 0.88 0.73 2d4aA1 TYR 244 H 0.11 0.57 0.33 -0.55 8.29 8.76 2d4aA1 TYR 244 HA -0.10 0.20 0.89 -0.75 4.56 4.80 2d4aA1 TYR 244 HB2 -0.06 0.02 -0.04 -0.04 3.06 2.94 2d4aA1 TYR 244 HB3 -0.46 -0.03 -0.03 -0.04 2.98 2.42 2d4aA1 TYR 244 HD2 0.03 0.02 -0.04 -0.04 7.15 7.12 2d4aA1 TYR 244 HE2 0.02 0.04 -0.09 -0.04 6.85 6.78 2d4aA1 PRO 245 HA -0.02 0.27 0.45 -0.51 4.44 4.64 2d4aA1 PRO 245 HB2 -0.12 -0.03 -0.13 -0.04 2.28 1.96 2d4aA1 PRO 245 HB3 -0.06 0.13 -0.04 -0.04 2.02 2.01 2d4aA1 PRO 245 HG2 -0.26 -0.41 0.02 -0.04 2.03 1.34 2d4aA1 PRO 245 HG3 -0.12 0.13 -0.09 -0.04 2.03 1.91 2d4aA1 PRO 245 HD2 -0.05 0.08 0.17 -0.04 3.68 3.83 2d4aA1 PRO 245 HD3 0.00 0.23 0.10 -0.04 3.65 3.95 2d4aA1 TYR 246 H 0.09 0.83 0.36 -0.55 8.29 9.02 2d4aA1 TYR 246 HA -0.13 -0.08 0.90 -0.75 4.56 4.50 2d4aA1 TYR 246 HB2 0.02 0.07 -0.04 -0.04 3.06 3.07 2d4aA1 TYR 246 HB3 -0.00 0.07 -0.06 -0.04 2.98 2.95 2d4aA1 TYR 246 HD2 0.01 0.10 -0.13 -0.04 7.15 7.08 2d4aA1 TYR 246 HE2 0.15 0.00 -0.14 -0.04 6.85 6.83 2d4aA1 SER 247 H 0.11 0.70 0.23 -0.55 8.46 8.96 2d4aA1 SER 247 HA 0.03 0.29 0.66 -0.75 4.49 4.72 2d4aA1 SER 247 HB2 0.04 -0.00 0.02 -0.04 3.95 3.97 2d4aA1 SER 247 HB3 0.04 0.04 -0.14 -0.04 3.93 3.83 2d4aA1 LEU 248 H 0.05 0.58 0.36 -0.55 8.37 8.81 2d4aA1 LEU 248 HA 0.05 0.25 0.94 -0.75 4.35 4.84 2d4aA1 LEU 248 HB2 0.07 -0.02 -0.04 -0.04 1.64 1.61 2d4aA1 LEU 248 HB3 0.05 0.09 0.06 -0.04 1.64 1.80 2d4aA1 LEU 248 HG 0.11 -0.13 -0.53 -0.04 1.64 1.05 2d4aA1 LEU 248 HD13 0.08 0.01 -0.12 -0.04 0.93 0.86 2d4aA1 LEU 248 HD23 -0.02 0.06 -0.06 -0.04 0.89 0.83 2d4aA1 TYR 249 H 0.05 0.27 0.18 -0.55 8.29 8.24 2d4aA1 TYR 249 HA -0.09 0.07 0.53 -0.75 4.56 4.32 2d4aA1 TYR 249 HB2 -0.54 0.05 0.08 -0.04 3.06 2.62 2d4aA1 TYR 249 HB3 -0.49 0.00 0.18 -0.04 2.98 2.64 2d4aA1 TYR 249 HD2 -0.28 -0.03 -0.18 -0.04 7.15 6.62 2d4aA1 TYR 249 HE2 -0.16 0.03 -0.03 -0.04 6.85 6.64 2d4aA1 LEU 250 H -0.28 0.86 0.40 -0.55 8.37 8.80 2d4aA1 LEU 250 HA 0.02 0.06 0.69 -0.75 4.35 4.37 2d4aA1 LEU 250 HB2 -0.03 -0.02 -0.06 -0.04 1.64 1.48 2d4aA1 LEU 250 HB3 0.10 0.09 -0.03 -0.04 1.64 1.76 2d4aA1 LEU 250 HG 0.00 0.06 0.02 -0.04 1.64 1.69 2d4aA1 LEU 250 HD13 0.18 0.03 -0.16 -0.04 0.93 0.93 2d4aA1 LEU 250 HD23 0.14 -0.01 -0.18 -0.04 0.89 0.80 2d4aA1 GLN 251 H 0.06 0.14 0.15 -0.55 8.47 8.27 2d4aA1 GLN 251 HA 0.05 0.09 0.94 -0.75 4.36 4.68 2d4aA1 GLN 251 HB2 0.08 -0.00 0.19 -0.04 2.15 2.38 2d4aA1 GLN 251 HB3 0.08 0.04 0.25 -0.04 2.02 2.35 2d4aA1 GLN 251 HG2 0.20 0.03 0.04 -0.04 2.40 2.63 2d4aA1 GLN 251 HG3 0.25 -0.00 -0.30 -0.04 2.39 2.29 2d4aA1 GLN 251 HE21 0.13 -0.05 0.05 -0.04 6.97 7.06 2d4aA1 GLN 251 HE22 0.21 0.03 0.00 -0.04 7.69 7.89 2d4aA1 GLY 252 H 0.06 0.63 0.06 -0.55 8.43 8.64 2d4aA1 GLY 252 HA2 0.04 -0.01 0.19 -0.51 4.01 3.72 2d4aA1 GLY 252 HA3 0.03 0.23 0.92 -0.51 4.01 4.68 2d4aA1 GLU 253 H 0.07 0.04 -0.15 -0.55 8.60 8.02 2d4aA1 GLU 253 HA -0.01 0.07 0.36 -0.75 4.29 3.95 2d4aA1 GLU 253 HB2 0.17 -0.03 -0.01 -0.04 2.09 2.18 2d4aA1 GLU 253 HB3 0.11 0.03 -0.15 -0.04 1.99 1.95 2d4aA1 GLU 253 HG2 0.06 0.03 -0.04 -0.04 2.34 2.35 2d4aA1 GLU 253 HG3 0.01 0.05 0.01 -0.04 2.34 2.37 2d4aA1 TYR 254 H -0.21 0.13 0.13 -0.55 8.29 7.79 2d4aA1 TYR 254 HA -0.04 -0.00 0.27 -0.75 4.56 4.04 2d4aA1 TYR 254 HB2 0.21 0.21 0.12 -0.04 3.06 3.55 2d4aA1 TYR 254 HB3 -0.00 -0.02 0.18 -0.04 2.98 3.09 2d4aA1 TYR 254 HD2 -0.28 -0.00 -0.13 -0.04 7.15 6.70 2d4aA1 TYR 254 HE2 -0.14 0.05 0.01 -0.04 6.85 6.73 2d4aA1 GLY 255 H 0.06 0.32 -0.39 -0.55 8.43 7.88 2d4aA1 GLY 255 HA2 -0.07 0.03 0.19 -0.51 4.01 3.66 2d4aA1 GLY 255 HA3 -0.16 0.01 0.53 -0.51 4.01 3.88 2d4aA1 TYR 256 H 0.15 0.35 -0.22 -0.55 8.29 8.01 2d4aA1 TYR 256 HA 0.04 0.15 0.69 -0.75 4.56 4.69 2d4aA1 TYR 256 HB2 0.13 0.00 -0.28 -0.04 3.06 2.88 2d4aA1 TYR 256 HB3 0.04 0.00 -0.22 -0.04 2.98 2.76 2d4aA1 TYR 256 HD2 0.19 -0.04 -0.27 -0.04 7.15 6.99 2d4aA1 TYR 256 HE2 0.24 -0.03 -0.04 -0.04 6.85 6.98 2d4aA1 ASN 257 H 0.11 0.40 0.08 -0.55 8.53 8.57 2d4aA1 ASN 257 HA -0.01 0.13 0.53 -0.75 4.76 4.65 2d4aA1 ASN 257 HB2 0.04 0.05 0.03 -0.04 2.88 2.95 2d4aA1 ASN 257 HB3 0.04 -0.05 -0.31 -0.04 2.79 2.43 2d4aA1 ASN 257 HD21 0.04 0.00 -0.08 -0.04 7.03 6.96 2d4aA1 ASN 257 HD22 0.06 0.03 -0.13 -0.04 7.74 7.66 2d4aA1 ASP 258 H -0.27 0.53 0.32 -0.55 8.40 8.44 2d4aA1 ASP 258 HA -0.48 0.01 0.41 -0.75 4.63 3.82 2d4aA1 ASP 258 HB2 0.17 -0.03 -0.02 -0.04 2.71 2.78 2d4aA1 ASP 258 HB3 0.08 0.19 -0.04 -0.04 2.70 2.89 2d4aA1 ILE 259 H -0.66 0.22 0.11 -0.55 8.25 7.37 2d4aA1 ILE 259 HA 0.12 0.04 0.20 -0.75 4.18 3.79 2d4aA1 ILE 259 HB -0.03 0.28 0.20 -0.04 1.89 2.29 2d4aA1 ILE 259 HG12 -0.09 0.09 -0.04 -0.04 1.49 1.40 2d4aA1 ILE 259 HG13 -0.10 -0.01 0.05 -0.04 1.21 1.10 2d4aA1 ILE 259 HG23 -0.08 -0.04 -0.39 -0.04 0.93 0.39 2d4aA1 ILE 259 HD13 -0.13 -0.02 -0.02 -0.04 0.88 0.67 2d4aA1 VAL 260 H 0.04 0.18 0.09 -0.55 8.24 8.00 2d4aA1 VAL 260 HA -0.02 0.35 1.03 -0.75 4.13 4.74 2d4aA1 VAL 260 HB 0.10 0.01 0.05 -0.04 2.12 2.24 2d4aA1 VAL 260 HG13 0.05 -0.01 -0.31 -0.04 0.97 0.66 2d4aA1 VAL 260 HG23 0.25 -0.02 -0.28 -0.04 0.95 0.86 2d4aA1 ALA 261 H -0.01 0.61 0.36 -0.55 8.40 8.80 2d4aA1 ALA 261 HA -0.11 0.10 0.76 -0.75 4.34 4.34 2d4aA1 ALA 261 HB3 -0.18 0.03 -0.05 -0.04 1.41 1.18 2d4aA1 GLU 262 H -0.09 0.88 0.20 -0.55 8.60 9.04 2d4aA1 GLU 262 HA -0.01 0.24 0.55 -0.75 4.29 4.31 2d4aA1 GLU 262 HB2 -0.05 -0.16 -0.29 -0.04 2.09 1.55 2d4aA1 GLU 262 HB3 -0.07 -0.06 -0.52 -0.04 1.99 1.30 2d4aA1 GLU 262 HG2 -0.08 0.11 -0.48 -0.04 2.34 1.85 2d4aA1 GLU 262 HG3 -0.11 -0.13 -0.38 -0.04 2.34 1.67 2d4aA1 VAL 263 H 0.04 0.75 0.39 -0.55 8.24 8.87 2d4aA1 VAL 263 HA -0.00 0.14 0.89 -0.75 4.13 4.40 2d4aA1 VAL 263 HB 0.17 0.12 0.10 -0.04 2.12 2.46 2d4aA1 VAL 263 HG13 -0.07 -0.04 -0.34 -0.04 0.97 0.48 2d4aA1 VAL 263 HG23 0.13 0.02 -0.10 -0.04 0.95 0.96 2d4aA1 PRO 264 HA 0.05 0.07 0.34 -0.51 4.44 4.39 2d4aA1 PRO 264 HB2 0.07 -0.00 0.06 -0.04 2.28 2.36 2d4aA1 PRO 264 HB3 0.03 0.06 -0.03 -0.04 2.02 2.04 2d4aA1 PRO 264 HG2 0.07 0.03 0.06 -0.04 2.03 2.14 2d4aA1 PRO 264 HG3 0.02 0.04 0.05 -0.04 2.03 2.09 2d4aA1 PRO 264 HD2 0.18 0.23 0.30 -0.04 3.68 4.35 2d4aA1 PRO 264 HD3 0.03 0.10 0.29 -0.04 3.65 4.03 2d4aA1 ALA 265 H 0.11 0.49 0.31 -0.55 8.40 8.77 2d4aA1 ALA 265 HA 0.08 0.10 0.85 -0.75 4.34 4.61 2d4aA1 ALA 265 HB3 0.16 0.01 -0.08 -0.04 1.41 1.47 2d4aA1 VAL 266 H 0.05 0.55 0.31 -0.55 8.24 8.60 2d4aA1 VAL 266 HA 0.03 0.31 0.61 -0.75 4.13 4.33 2d4aA1 VAL 266 HB 0.02 -0.15 0.18 -0.04 2.12 2.13 2d4aA1 VAL 266 HG13 0.01 0.02 -0.21 -0.04 0.97 0.75 2d4aA1 VAL 266 HG23 0.01 0.02 -0.10 -0.04 0.95 0.83 2d4aA1 ILE 267 H 0.06 0.62 0.26 -0.55 8.25 8.64 2d4aA1 ILE 267 HA 0.04 0.20 0.92 -0.75 4.18 4.58 2d4aA1 ILE 267 HB 0.23 -0.04 -0.15 -0.04 1.89 1.89 2d4aA1 ILE 267 HG12 0.04 0.16 -0.16 -0.04 1.49 1.48 2d4aA1 ILE 267 HG13 -0.05 -0.04 -0.16 -0.04 1.21 0.92 2d4aA1 ILE 267 HG23 0.23 0.04 -0.04 -0.04 0.93 1.12 2d4aA1 ILE 267 HD13 0.13 -0.02 -0.11 -0.04 0.88 0.84 2d4aA1 GLY 268 H 0.01 0.74 0.23 -0.55 8.43 8.87 2d4aA1 GLY 268 HA2 0.02 0.12 0.85 -0.51 4.01 4.49 2d4aA1 GLY 268 HA3 0.01 0.00 0.34 -0.51 4.01 3.85 2d4aA1 LYS 269 H 0.00 0.14 0.24 -0.55 8.42 8.24 2d4aA1 LYS 269 HA -0.00 0.27 0.50 -0.75 4.32 4.34 2d4aA1 LYS 269 HB2 -0.00 0.04 0.19 -0.04 1.87 2.06 2d4aA1 LYS 269 HB3 -0.00 -0.07 0.11 -0.04 1.79 1.79 2d4aA1 LYS 269 HG2 -0.01 -0.01 -0.05 -0.04 1.46 1.35 2d4aA1 LYS 269 HG3 -0.00 0.08 0.10 -0.04 1.46 1.59 2d4aA1 LYS 269 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.65 2d4aA1 LYS 269 HD3 -0.00 0.04 0.02 -0.04 1.68 1.71 2d4aA1 LYS 269 HE2 -0.00 -0.00 -0.04 -0.04 2.99 2.90 2d4aA1 LYS 269 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.92 2d4aA1 SER 270 H -0.00 -0.01 -0.40 -0.55 8.46 7.50 2d4aA1 SER 270 HA -0.01 0.30 0.94 -0.75 4.49 4.97 2d4aA1 SER 270 HB2 -0.01 0.03 0.14 -0.04 3.95 4.07 2d4aA1 SER 270 HB3 -0.01 -0.01 -0.05 -0.04 3.93 3.82 2d4aA1 GLY 271 H -0.01 0.41 -0.18 -0.55 8.43 8.11 2d4aA1 GLY 271 HA2 -0.03 -0.03 0.32 -0.51 4.01 3.76 2d4aA1 GLY 271 HA3 -0.01 0.35 0.83 -0.51 4.01 4.66 2d4aA1 ILE 272 H -0.02 0.62 0.31 -0.55 8.25 8.61 2d4aA1 ILE 272 HA 0.00 0.10 0.59 -0.75 4.18 4.12 2d4aA1 ILE 272 HB 0.01 -0.01 0.17 -0.04 1.89 2.02 2d4aA1 ILE 272 HG12 -0.08 0.10 0.02 -0.04 1.49 1.49 2d4aA1 ILE 272 HG13 -0.04 -0.03 -0.05 -0.04 1.21 1.05 2d4aA1 ILE 272 HG23 0.04 -0.02 -0.22 -0.04 0.93 0.68 2d4aA1 ILE 272 HD13 -0.14 -0.03 -0.15 -0.04 0.88 0.52 2d4aA1 GLU 273 H 0.02 0.72 0.36 -0.55 8.60 9.16 2d4aA1 GLU 273 HA 0.01 0.18 0.71 -0.75 4.29 4.43 2d4aA1 GLU 273 HB2 0.02 0.00 0.03 -0.04 2.09 2.10 2d4aA1 GLU 273 HB3 0.01 -0.03 -0.04 -0.04 1.99 1.89 2d4aA1 GLU 273 HG2 0.01 0.04 -0.08 -0.04 2.34 2.26 2d4aA1 GLU 273 HG3 0.01 0.02 -0.16 -0.04 2.34 2.17 2d4aA1 ARG 274 H 0.03 0.20 0.17 -0.55 8.46 8.31 2d4aA1 ARG 274 HA 0.03 0.07 0.44 -0.75 4.34 4.12 2d4aA1 ARG 274 HB2 0.01 0.01 0.10 -0.04 1.90 1.98 2d4aA1 ARG 274 HB3 0.01 0.19 -0.36 -0.04 1.80 1.60 2d4aA1 ARG 274 HG2 0.02 -0.13 -0.09 -0.04 1.67 1.42 2d4aA1 ARG 274 HG3 0.01 0.06 -0.40 -0.04 1.67 1.30 2d4aA1 ARG 274 HD2 0.00 0.03 -0.08 -0.04 3.22 3.13 2d4aA1 ARG 274 HD3 0.01 0.01 -0.12 -0.04 3.22 3.08 2d4aA1 ILE 275 H 0.04 0.14 0.12 -0.55 8.25 8.00 2d4aA1 ILE 275 HA 0.08 0.16 0.80 -0.75 4.18 4.47 2d4aA1 ILE 275 HB 0.07 -0.08 0.08 -0.04 1.89 1.93 2d4aA1 ILE 275 HG12 0.11 -0.03 -0.07 -0.04 1.49 1.46 2d4aA1 ILE 275 HG13 0.11 0.08 -0.06 -0.04 1.21 1.30 2d4aA1 ILE 275 HG23 0.18 0.02 -0.25 -0.04 0.93 0.84 2d4aA1 ILE 275 HD13 0.06 -0.03 -0.14 -0.04 0.88 0.74 2d4aA1 ILE 276 H 0.08 0.65 0.12 -0.55 8.25 8.54 2d4aA1 ILE 276 HA -0.00 0.14 0.77 -0.75 4.18 4.33 2d4aA1 ILE 276 HB 0.04 -0.05 -0.05 -0.04 1.89 1.80 2d4aA1 ILE 276 HG12 0.01 0.01 -0.16 -0.04 1.49 1.31 2d4aA1 ILE 276 HG13 0.01 0.05 -0.17 -0.04 1.21 1.05 2d4aA1 ILE 276 HG23 0.00 -0.01 -0.28 -0.04 0.93 0.60 2d4aA1 ILE 276 HD13 0.03 -0.05 -0.35 -0.04 0.88 0.47 2d4aA1 GLU 277 H -0.09 0.20 0.08 -0.55 8.60 8.24 2d4aA1 GLU 277 HA -0.51 0.11 0.85 -0.75 4.29 3.99 2d4aA1 GLU 277 HB2 -0.22 0.03 0.14 -0.04 2.09 2.00 2d4aA1 GLU 277 HB3 -0.54 0.01 0.03 -0.04 1.99 1.45 2d4aA1 GLU 277 HG2 -0.47 -0.05 -0.10 -0.04 2.34 1.68 2d4aA1 GLU 277 HG3 -0.17 0.09 -0.05 -0.04 2.34 2.17 2d4aA1 LEU 278 H 0.05 0.15 0.10 -0.55 8.37 8.12 2d4aA1 LEU 278 HA -0.01 0.15 0.43 -0.75 4.35 4.17 2d4aA1 LEU 278 HB2 0.12 -0.07 0.01 -0.04 1.64 1.66 2d4aA1 LEU 278 HB3 0.05 0.07 -0.10 -0.04 1.64 1.61 2d4aA1 LEU 278 HG 0.10 0.05 -0.01 -0.04 1.64 1.74 2d4aA1 LEU 278 HD13 0.04 -0.01 -0.05 -0.04 0.93 0.87 2d4aA1 LEU 278 HD23 0.02 0.01 -0.07 -0.04 0.89 0.81 2d4aA1 PRO 279 HA -0.02 0.06 0.49 -0.51 4.44 4.45 2d4aA1 PRO 279 HB2 0.00 0.01 0.07 -0.04 2.28 2.32 2d4aA1 PRO 279 HB3 -0.01 0.05 0.11 -0.04 2.02 2.12 2d4aA1 PRO 279 HG2 0.01 -0.01 0.16 -0.04 2.03 2.15 2d4aA1 PRO 279 HG3 -0.00 0.06 0.09 -0.04 2.03 2.14 2d4aA1 PRO 279 HD2 0.01 0.05 0.17 -0.04 3.68 3.86 2d4aA1 PRO 279 HD3 -0.01 0.20 0.19 -0.04 3.65 3.98 2d4aA1 LEU 280 H 0.01 0.21 0.23 -0.55 8.37 8.28 2d4aA1 LEU 280 HA 0.06 0.15 0.84 -0.75 4.35 4.64 2d4aA1 LEU 280 HB2 0.06 0.06 0.07 -0.04 1.64 1.80 2d4aA1 LEU 280 HB3 0.08 0.02 -0.05 -0.04 1.64 1.65 2d4aA1 LEU 280 HG 0.17 -0.08 -0.08 -0.04 1.64 1.62 2d4aA1 LEU 280 HD13 0.11 0.10 -0.30 -0.04 0.93 0.81 2d4aA1 LEU 280 HD23 0.14 -0.00 -0.13 -0.04 0.89 0.86 2d4aA1 THR 281 H 0.06 0.08 0.17 -0.55 8.28 8.03 2d4aA1 THR 281 HA 0.02 0.24 0.67 -0.75 4.39 4.57 2d4aA1 THR 281 HB 0.02 -0.02 0.14 -0.04 4.32 4.42 2d4aA1 THR 281 HG23 0.03 0.06 0.02 -0.04 1.22 1.28 2d4aA1 GLU 282 H 0.02 0.23 0.16 -0.55 8.60 8.46 2d4aA1 GLU 282 HA 0.02 0.14 0.37 -0.75 4.29 4.07 2d4aA1 GLU 282 HB2 0.01 0.07 0.02 -0.04 2.09 2.15 2d4aA1 GLU 282 HB3 0.01 0.10 0.14 -0.04 1.99 2.20 2d4aA1 GLU 282 HG2 0.01 -0.00 0.17 -0.04 2.34 2.47 2d4aA1 GLU 282 HG3 0.01 -0.20 0.12 -0.04 2.34 2.23 2d4aA1 ASP 283 H 0.01 0.15 -0.03 -0.55 8.40 7.97 2d4aA1 ASP 283 HA -0.02 0.10 0.37 -0.75 4.63 4.33 2d4aA1 ASP 283 HB2 -0.01 0.07 -0.00 -0.04 2.71 2.73 2d4aA1 ASP 283 HB3 -0.00 0.06 0.10 -0.04 2.70 2.81 2d4aA1 GLU 284 H 0.02 0.04 -0.58 -0.55 8.60 7.54 2d4aA1 GLU 284 HA -0.06 0.08 0.48 -0.75 4.29 4.03 2d4aA1 GLU 284 HB2 0.08 -0.03 0.19 -0.04 2.09 2.29 2d4aA1 GLU 284 HB3 0.17 0.05 -0.01 -0.04 1.99 2.16 2d4aA1 GLU 284 HG2 0.30 0.06 0.00 -0.04 2.34 2.66 2d4aA1 GLU 284 HG3 0.12 0.00 -0.00 -0.04 2.34 2.42 2d4aA1 LYS 285 H 0.04 0.60 0.08 -0.55 8.42 8.58 2d4aA1 LYS 285 HA 0.14 0.01 0.37 -0.75 4.32 4.09 2d4aA1 LYS 285 HB2 0.04 -0.00 0.22 -0.04 1.87 2.09 2d4aA1 LYS 285 HB3 0.08 0.00 -0.03 -0.04 1.79 1.80 2d4aA1 LYS 285 HG2 0.08 0.04 0.00 -0.04 1.46 1.54 2d4aA1 LYS 285 HG3 0.06 -0.03 -0.10 -0.04 1.46 1.35 2d4aA1 LYS 285 HD2 0.03 -0.08 -0.26 -0.04 1.69 1.34 2d4aA1 LYS 285 HD3 0.03 -0.00 -0.05 -0.04 1.68 1.62 2d4aA1 LYS 285 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.92 2d4aA1 LYS 285 HE3 0.01 0.01 -0.04 -0.04 2.99 2.92 2d4aA1 ARG 286 H -0.01 0.69 -0.20 -0.55 8.46 8.39 2d4aA1 ARG 286 HA 0.01 0.03 0.41 -0.75 4.34 4.04 2d4aA1 ARG 286 HB2 -0.05 0.13 0.14 -0.04 1.90 2.08 2d4aA1 ARG 286 HB3 -0.04 -0.02 -0.04 -0.04 1.80 1.66 2d4aA1 ARG 286 HG2 0.00 0.00 -0.02 -0.04 1.67 1.62 2d4aA1 ARG 286 HG3 -0.00 0.02 -0.13 -0.04 1.67 1.53 2d4aA1 ARG 286 HD2 -0.01 0.02 -0.03 -0.04 3.22 3.16 2d4aA1 ARG 286 HD3 -0.01 -0.03 -0.06 -0.04 3.22 3.08 2d4aA1 LYS 287 H -0.22 0.45 -0.16 -0.55 8.42 7.94 2d4aA1 LYS 287 HA -0.30 0.01 0.44 -0.75 4.32 3.72 2d4aA1 LYS 287 HB2 -1.22 0.15 0.26 -0.04 1.87 1.01 2d4aA1 LYS 287 HB3 -1.51 -0.03 0.04 -0.04 1.79 0.24 2d4aA1 LYS 287 HG2 -0.23 0.15 0.15 -0.04 1.46 1.48 2d4aA1 LYS 287 HG3 -0.30 -0.08 0.04 -0.04 1.46 1.08 2d4aA1 LYS 287 HD2 -0.19 0.01 0.02 -0.04 1.69 1.49 2d4aA1 LYS 287 HD3 -0.17 -0.02 0.03 -0.04 1.68 1.48 2d4aA1 LYS 287 HE2 -0.02 0.01 0.00 -0.04 2.99 2.94 2d4aA1 LYS 287 HE3 -0.06 -0.03 -0.00 -0.04 2.99 2.86 2d4aA1 PHE 288 H -0.19 0.69 -0.06 -0.55 8.34 8.23 2d4aA1 PHE 288 HA 0.14 -0.05 0.38 -0.75 4.62 4.34 2d4aA1 PHE 288 HB2 0.19 0.01 0.10 -0.04 3.15 3.41 2d4aA1 PHE 288 HB3 0.08 0.17 0.13 -0.04 3.06 3.40 2d4aA1 PHE 288 HD2 0.16 0.03 -0.05 -0.04 7.28 7.38 2d4aA1 PHE 288 HE2 -0.26 0.04 0.01 -0.04 7.38 7.13 2d4aA1 PHE 288 HZ -0.41 0.01 -0.07 -0.04 7.32 6.81 2d4aA1 ASP 289 H 0.11 0.59 -0.17 -0.55 8.40 8.38 2d4aA1 ASP 289 HA 0.04 0.01 0.49 -0.75 4.63 4.41 2d4aA1 ASP 289 HB2 0.23 0.07 0.11 -0.04 2.71 3.08 2d4aA1 ASP 289 HB3 0.06 0.08 0.12 -0.04 2.70 2.92 2d4aA1 GLU 290 H -0.08 0.59 -0.14 -0.55 8.60 8.42 2d4aA1 GLU 290 HA -0.06 0.02 0.66 -0.75 4.29 4.16 2d4aA1 GLU 290 HB2 -0.10 0.17 0.12 -0.04 2.09 2.24 2d4aA1 GLU 290 HB3 -0.07 -0.08 -0.06 -0.04 1.99 1.74 2d4aA1 GLU 290 HG2 -0.04 -0.05 0.03 -0.04 2.34 2.24 2d4aA1 GLU 290 HG3 -0.05 0.16 0.07 -0.04 2.34 2.48 2d4aA1 ALA 291 H -0.17 0.54 -0.11 -0.55 8.40 8.12 2d4aA1 ALA 291 HA -0.11 -0.05 0.63 -0.75 4.34 4.05 2d4aA1 ALA 291 HB3 -0.22 0.07 0.07 -0.04 1.41 1.29 2d4aA1 VAL 292 H -0.44 0.58 -0.06 -0.55 8.24 7.77 2d4aA1 VAL 292 HA -0.34 0.02 0.36 -0.75 4.13 3.42 2d4aA1 VAL 292 HB -0.49 0.11 0.16 -0.04 2.12 1.87 2d4aA1 VAL 292 HG13 -0.27 -0.01 -0.22 -0.04 0.97 0.43 2d4aA1 VAL 292 HG23 -1.06 0.03 -0.04 -0.04 0.95 -0.17 2d4aA1 GLN 293 H -0.15 0.57 -0.17 -0.55 8.47 8.17 2d4aA1 GLN 293 HA -0.06 0.04 0.44 -0.75 4.36 4.02 2d4aA1 GLN 293 HB2 -0.05 0.23 0.23 -0.04 2.15 2.53 2d4aA1 GLN 293 HB3 -0.06 0.07 0.10 -0.04 2.02 2.10 2d4aA1 GLN 293 HG2 -0.02 -0.01 0.03 -0.04 2.40 2.36 2d4aA1 GLN 293 HG3 -0.03 -0.04 0.01 -0.04 2.39 2.29 2d4aA1 GLN 293 HE21 -0.00 0.03 0.01 -0.04 6.97 6.96 2d4aA1 GLN 293 HE22 -0.02 -0.02 0.01 -0.04 7.69 7.63 2d4aA1 ALA 294 H -0.11 0.49 -0.41 -0.55 8.40 7.82 2d4aA1 ALA 294 HA -0.06 0.01 0.44 -0.75 4.34 3.98 2d4aA1 ALA 294 HB3 -0.07 0.03 0.12 -0.04 1.41 1.45 2d4aA1 VAL 295 H -0.12 0.48 -0.22 -0.55 8.24 7.84 2d4aA1 VAL 295 HA -0.08 -0.05 0.57 -0.75 4.13 3.83 2d4aA1 VAL 295 HB -0.13 0.20 0.17 -0.04 2.12 2.31 2d4aA1 VAL 295 HG13 -0.08 0.01 -0.06 -0.04 0.97 0.80 2d4aA1 VAL 295 HG23 -0.10 0.03 0.01 -0.04 0.95 0.86 2d4aA1 LYS 296 H -0.10 0.54 -0.05 -0.55 8.42 8.26 2d4aA1 LYS 296 HA -0.13 0.04 0.44 -0.75 4.32 3.92 2d4aA1 LYS 296 HB2 -0.06 0.09 0.19 -0.04 1.87 2.05 2d4aA1 LYS 296 HB3 -0.05 -0.00 -0.00 -0.04 1.79 1.69 2d4aA1 LYS 296 HG2 -0.06 0.02 0.07 -0.04 1.46 1.45 2d4aA1 LYS 296 HG3 -0.08 -0.00 0.03 -0.04 1.46 1.37 2d4aA1 LYS 296 HD2 -0.01 -0.03 -0.05 -0.04 1.69 1.55 2d4aA1 LYS 296 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 2d4aA1 LYS 296 HE2 0.06 -0.03 -0.00 -0.04 2.99 2.98 2d4aA1 LYS 296 HE3 0.02 0.05 0.03 -0.04 2.99 3.06 2d4aA1 LYS 297 H -0.07 0.34 -0.38 -0.55 8.42 7.76 2d4aA1 LYS 297 HA -0.04 0.08 0.43 -0.75 4.32 4.03 2d4aA1 LYS 297 HB2 -0.05 0.12 0.16 -0.04 1.87 2.06 2d4aA1 LYS 297 HB3 -0.04 -0.04 -0.06 -0.04 1.79 1.61 2d4aA1 LYS 297 HG2 -0.03 -0.01 0.02 -0.04 1.46 1.40 2d4aA1 LYS 297 HG3 -0.04 0.10 0.03 -0.04 1.46 1.51 2d4aA1 LYS 297 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.59 2d4aA1 LYS 297 HD3 -0.03 -0.02 0.00 -0.04 1.68 1.59 2d4aA1 LYS 297 HE2 -0.03 0.01 -0.05 -0.04 2.99 2.87 2d4aA1 LYS 297 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.92 2d4aA1 LEU 298 H -0.06 0.34 -0.12 -0.55 8.37 7.98 2d4aA1 LEU 298 HA -0.04 0.01 0.43 -0.75 4.35 4.00 2d4aA1 LEU 298 HB2 -0.06 0.10 0.26 -0.04 1.64 1.89 2d4aA1 LEU 298 HB3 -0.04 -0.06 0.02 -0.04 1.64 1.52 2d4aA1 LEU 298 HG -0.02 -0.05 0.09 -0.04 1.64 1.61 2d4aA1 LEU 298 HD13 -0.04 0.07 0.06 -0.04 0.93 0.99 2d4aA1 LEU 298 HD23 -0.03 -0.03 0.02 -0.04 0.89 0.81 2d4aA1 VAL 299 H -0.12 0.62 -0.17 -0.55 8.24 8.02 2d4aA1 VAL 299 HA -0.12 -0.01 0.41 -0.75 4.13 3.65 2d4aA1 VAL 299 HB -0.25 0.09 0.11 -0.04 2.12 2.02 2d4aA1 VAL 299 HG13 -0.48 0.00 -0.09 -0.04 0.97 0.36 2d4aA1 VAL 299 HG23 -0.39 0.04 0.05 -0.04 0.95 0.61 2d4aA1 GLU 300 H -0.08 0.45 -0.26 -0.55 8.60 8.17 2d4aA1 GLU 300 HA -0.04 0.11 0.52 -0.75 4.29 4.12 2d4aA1 GLU 300 HB2 -0.04 0.03 0.11 -0.04 2.09 2.15 2d4aA1 GLU 300 HB3 -0.02 -0.07 0.15 -0.04 1.99 2.01 2d4aA1 GLU 300 HG2 -0.04 -0.04 0.01 -0.04 2.34 2.24 2d4aA1 GLU 300 HG3 -0.06 0.35 0.14 -0.04 2.34 2.73 2d4aA1 THR 301 H -0.04 0.24 -0.60 -0.55 8.28 7.33 2d4aA1 THR 301 HA -0.02 0.07 0.68 -0.75 4.39 4.37 2d4aA1 THR 301 HB -0.02 0.11 0.11 -0.04 4.32 4.48 2d4aA1 THR 301 HG23 -0.01 -0.05 -0.02 -0.04 1.22 1.09 2d4aA1 LEU 302 H -0.02 0.18 -0.15 -0.55 8.37 7.84 2d4aA1 LEU 302 HA 0.00 -0.05 0.36 -0.75 4.35 3.90 2d4aA1 LEU 302 HB2 -0.01 0.28 0.11 -0.04 1.64 1.98 2d4aA1 LEU 302 HB3 0.02 0.03 -0.15 -0.04 1.64 1.50 2d4aA1 LEU 302 HG 0.02 -0.05 -0.02 -0.04 1.64 1.54 2d4aA1 LEU 302 HD13 -0.00 0.01 -0.07 -0.04 0.93 0.83 2d4aA1 LEU 302 HD23 0.03 -0.00 -0.06 -0.04 0.89 0.82 2d4aA1 PRO 303 HA 0.01 0.19 0.52 -0.51 4.44 4.65 2d4aA1 PRO 303 HB2 0.01 -0.14 0.07 -0.04 2.28 2.18 2d4aA1 PRO 303 HB3 0.00 0.04 0.12 -0.04 2.02 2.15 2d4aA1 PRO 303 HG2 0.00 -0.01 0.10 -0.04 2.03 2.08 2d4aA1 PRO 303 HG3 0.00 0.12 0.08 -0.04 2.03 2.20 2d4aA1 PRO 303 HD2 0.01 0.01 0.21 -0.04 3.68 3.87 2d4aA1 PRO 303 HD3 0.00 0.14 0.22 -0.04 3.65 3.97 2d4aA1 PRO 304 HA 0.03 0.13 0.32 -0.51 4.44 4.41 2d4aA1 PRO 304 HB2 0.01 -0.04 0.05 -0.04 2.28 2.26 2d4aA1 PRO 304 HB3 0.02 0.06 0.06 -0.04 2.02 2.12 2d4aA1 PRO 304 HG2 0.01 0.02 0.09 -0.04 2.03 2.10 2d4aA1 PRO 304 HG3 0.01 0.11 0.11 -0.04 2.03 2.22 2d4aA1 PRO 304 HD2 0.01 0.03 0.18 -0.04 3.68 3.86 2d4aA1 PRO 304 HD3 0.01 0.22 0.25 -0.04 3.65 4.08 2d4aA1 GLN 305 H 0.01 0.05 -0.32 -0.55 8.47 7.67 2d4aA1 GLN 305 HA 0.01 0.09 0.37 -0.75 4.36 4.07 2d4aA1 GLN 305 HB2 0.00 -0.02 0.00 -0.04 2.15 2.09 2d4aA1 GLN 305 HB3 -0.00 0.04 0.01 -0.04 2.02 2.02 2d4aA1 GLN 305 HG2 0.00 0.04 0.01 -0.04 2.40 2.41 2d4aA1 GLN 305 HG3 0.01 -0.08 0.03 -0.04 2.39 2.30 2d4aA1 GLN 305 HE21 -0.00 -0.01 -0.00 -0.04 6.97 6.92 2d4aA1 GLN 305 HE22 -0.00 0.01 -0.00 -0.04 7.69 7.66 2d4aA1 LEU 306 H 0.02 0.30 -0.19 -0.55 8.37 7.95 2d4aA1 LEU 306 HA 0.01 0.08 0.45 -0.75 4.35 4.13 2d4aA1 LEU 306 HB2 0.02 0.14 0.03 -0.04 1.64 1.79 2d4aA1 LEU 306 HB3 0.03 -0.05 0.02 -0.04 1.64 1.60 2d4aA1 LEU 306 HG 0.01 -0.07 -0.02 -0.04 1.64 1.51 2d4aA1 LEU 306 HD13 0.01 -0.02 0.02 -0.04 0.93 0.90 2d4aA1 LEU 306 HD23 0.00 0.02 -0.11 -0.04 0.89 0.75 2d4aA1 ARG 307 H 0.05 0.32 -0.55 -0.55 8.46 7.72 2d4aA1 ARG 307 HA 0.17 0.17 0.69 -0.75 4.34 4.61 2d4aA1 ARG 307 HB2 0.27 -0.05 -0.02 -0.04 1.90 2.06 2d4aA1 ARG 307 HB3 0.12 -0.02 -0.16 -0.04 1.80 1.70 2d4aA1 ARG 307 HG2 0.05 0.07 -0.33 -0.04 1.67 1.41 2d4aA1 ARG 307 HG3 0.07 0.13 0.00 -0.04 1.67 1.83 2d4aA1 ARG 307 HD2 0.10 -0.05 -0.04 -0.04 3.22 3.18 2d4aA1 ARG 307 HD3 0.03 0.04 -0.10 -0.04 3.22 3.15