============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. PHE 19 1.000 3.172 -15.833 -1.397 -99.200 -91.000 HIS 27 0.900 3.286 -5.611 8.879 -99.200 -91.000 TYR 28 0.840 7.775 -0.120 4.072 -99.200 -91.000 HIS 30 0.900 -1.412 -2.765 9.087 -99.200 -91.000 PHE 37 1.000 -6.795 7.905 9.513 -99.200 -91.000 PHE 40 1.000 -5.401 14.632 7.138 -99.200 -91.000 TYR 44 0.840 -4.238 19.962 8.119 -99.200 -91.000 HIS 46 0.900 -4.608 15.699 18.905 -99.200 -91.000 PHE 50 1.000 -14.766 16.915 10.866 -99.200 -91.000 HIS 59 0.900 -15.078 4.741 -3.730 -99.200 -91.000 PHE 80 1.000 -8.390 -16.191 -0.039 -99.200 -91.000 TRP 91 1.040 -7.082 1.263 -1.732 -99.200 -91.000 TRP6 91 1.020 -8.351 3.214 -1.174 -99.200 -91.000 TYR 96 0.840 -0.656 11.567 -9.654 -99.200 -91.000 HIS 97 0.900 -5.664 12.132 -7.951 -99.200 -91.000 HIS 138 0.900 -5.438 -21.395 -10.753 -99.200 -91.000 TYR 147 0.840 -8.893 -0.564 -12.102 -99.200 -91.000 TRP 150 1.040 -10.365 7.795 -5.936 -99.200 -91.000 TRP6 150 1.020 -9.188 9.785 -6.554 -99.200 -91.000 TYR 168 0.840 -6.791 14.883 1.838 -99.200 -91.000 TYR 169 0.840 -12.045 9.597 9.515 -99.200 -91.000 HIS 173 0.900 -11.325 3.763 8.669 -99.200 -91.000 HIS 180 0.900 -4.561 -6.735 8.600 -99.200 -91.000 TYR 185 0.840 -7.942 -10.952 1.124 -99.200 -91.000 HIS 195 0.900 1.945 -26.961 -1.430 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rw5A18 LEU 1 HA 0.00 -0.04 0.16 -0.75 4.35 3.72 1rw5A18 LEU 1 HB2 0.00 -0.05 0.05 -0.04 1.64 1.60 1rw5A18 LEU 1 HB3 0.00 -0.02 0.11 -0.04 1.64 1.69 1rw5A18 LEU 1 HG 0.00 -0.04 -0.00 -0.04 1.64 1.56 1rw5A18 LEU 1 HD13 0.00 -0.01 -0.03 -0.04 0.93 0.86 1rw5A18 LEU 1 HD23 0.00 0.00 -0.20 -0.04 0.89 0.66 1rw5A18 PRO 2 HA 0.00 0.03 0.39 -0.51 4.44 4.35 1rw5A18 PRO 2 HB2 0.00 -0.00 -0.16 -0.04 2.28 2.08 1rw5A18 PRO 2 HB3 0.00 0.02 0.07 -0.04 2.02 2.07 1rw5A18 PRO 2 HG2 0.00 -0.02 -0.07 -0.04 2.03 1.89 1rw5A18 PRO 2 HG3 0.00 0.01 0.04 -0.04 2.03 2.05 1rw5A18 PRO 2 HD2 0.00 0.05 0.13 -0.04 3.68 3.82 1rw5A18 PRO 2 HD3 0.00 0.16 0.11 -0.04 3.65 3.88 1rw5A18 ILE 3 H 0.01 0.11 0.15 -0.55 8.25 7.96 1rw5A18 ILE 3 HA 0.01 0.09 0.38 -0.75 4.18 3.90 1rw5A18 ILE 3 HB 0.01 -0.04 0.09 -0.04 1.89 1.90 1rw5A18 ILE 3 HG12 0.01 0.01 0.05 -0.04 1.49 1.52 1rw5A18 ILE 3 HG13 0.01 0.04 0.09 -0.04 1.21 1.30 1rw5A18 ILE 3 HG23 0.01 0.01 -0.01 -0.04 0.93 0.89 1rw5A18 ILE 3 HD13 0.01 -0.01 0.06 -0.04 0.88 0.90 1rw5A18 CYS 4 H 0.00 -0.03 -0.38 -0.55 8.50 7.55 1rw5A18 CYS 4 HA 0.00 0.23 0.81 -0.75 4.58 4.87 1rw5A18 CYS 4 HB2 0.00 -0.09 0.05 -0.04 2.97 2.89 1rw5A18 CYS 4 HB3 0.00 0.03 0.03 -0.04 2.97 2.99 1rw5A18 PRO 5 HA 0.00 -0.00 0.33 -0.51 4.44 4.26 1rw5A18 PRO 5 HB2 0.00 -0.04 -0.06 -0.04 2.28 2.14 1rw5A18 PRO 5 HB3 0.00 0.04 0.03 -0.04 2.02 2.05 1rw5A18 PRO 5 HG2 0.00 -0.04 0.02 -0.04 2.03 1.97 1rw5A18 PRO 5 HG3 0.00 0.04 0.01 -0.04 2.03 2.04 1rw5A18 PRO 5 HD2 0.00 0.07 0.15 -0.04 3.68 3.87 1rw5A18 PRO 5 HD3 0.00 0.33 -0.24 -0.04 3.65 3.70 1rw5A18 GLY 6 H 0.00 0.08 0.17 -0.55 8.43 8.14 1rw5A18 GLY 6 HA2 0.00 -0.02 0.36 -0.51 4.01 3.84 1rw5A18 GLY 6 HA3 0.00 -0.03 0.41 -0.51 4.01 3.87 1rw5A18 GLY 7 H 0.00 0.14 0.25 -0.55 8.43 8.27 1rw5A18 GLY 7 HA2 0.00 0.19 0.81 -0.51 4.01 4.50 1rw5A18 GLY 7 HA3 0.00 -0.05 0.25 -0.51 4.01 3.70 1rw5A18 ALA 8 H 0.00 0.23 0.10 -0.55 8.40 8.19 1rw5A18 ALA 8 HA 0.00 0.16 0.83 -0.75 4.34 4.58 1rw5A18 ALA 8 HB3 0.00 0.02 -0.14 -0.04 1.41 1.25 1rw5A18 ALA 9 H 0.00 0.21 0.13 -0.55 8.40 8.19 1rw5A18 ALA 9 HA 0.00 0.10 0.45 -0.75 4.34 4.14 1rw5A18 ALA 9 HB3 0.00 0.02 0.09 -0.04 1.41 1.49 1rw5A18 ARG 10 H 0.00 0.04 -0.27 -0.55 8.46 7.68 1rw5A18 ARG 10 HA 0.00 0.24 0.77 -0.75 4.34 4.60 1rw5A18 ARG 10 HB2 0.00 0.05 0.11 -0.04 1.90 2.02 1rw5A18 ARG 10 HB3 0.00 -0.05 -0.00 -0.04 1.80 1.71 1rw5A18 ARG 10 HG2 0.00 -0.11 -0.10 -0.04 1.67 1.42 1rw5A18 ARG 10 HG3 0.00 0.08 -0.13 -0.04 1.67 1.58 1rw5A18 ARG 10 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.17 1rw5A18 ARG 10 HD3 -0.00 -0.04 -0.02 -0.04 3.22 3.12 1rw5A18 CYS 11 H 0.00 0.44 -0.66 -0.55 8.50 7.74 1rw5A18 CYS 11 HA 0.00 0.03 0.27 -0.75 4.58 4.13 1rw5A18 CYS 11 HB2 0.00 0.25 0.17 -0.04 2.97 3.35 1rw5A18 CYS 11 HB3 0.00 0.00 -0.08 -0.04 2.97 2.85 1rw5A18 GLN 12 H 0.00 0.06 -0.43 -0.55 8.47 7.56 1rw5A18 GLN 12 HA 0.01 0.21 0.88 -0.75 4.36 4.71 1rw5A18 GLN 12 HB2 0.01 -0.04 -0.03 -0.04 2.15 2.04 1rw5A18 GLN 12 HB3 0.01 0.02 0.00 -0.04 2.02 2.01 1rw5A18 GLN 12 HG2 0.01 0.09 -0.11 -0.04 2.40 2.34 1rw5A18 GLN 12 HG3 0.00 -0.10 -0.36 -0.04 2.39 1.90 1rw5A18 GLN 12 HE21 0.00 0.02 -0.05 -0.04 6.97 6.91 1rw5A18 GLN 12 HE22 0.00 -0.01 -0.03 -0.04 7.69 7.61 1rw5A18 VAL 13 H 0.01 0.21 0.13 -0.55 8.24 8.03 1rw5A18 VAL 13 HA 0.01 0.18 0.90 -0.75 4.13 4.46 1rw5A18 VAL 13 HB 0.02 -0.08 0.06 -0.04 2.12 2.07 1rw5A18 VAL 13 HG13 0.01 0.06 -0.32 -0.04 0.97 0.68 1rw5A18 VAL 13 HG23 0.02 0.01 -0.12 -0.04 0.95 0.82 1rw5A18 THR 14 H 0.02 0.13 0.14 -0.55 8.28 8.02 1rw5A18 THR 14 HA 0.02 0.15 0.54 -0.75 4.39 4.34 1rw5A18 THR 14 HB 0.03 -0.14 0.18 -0.04 4.32 4.35 1rw5A18 THR 14 HG23 0.02 -0.02 0.07 -0.04 1.22 1.25 1rw5A18 LEU 15 H 0.02 0.23 0.22 -0.55 8.37 8.29 1rw5A18 LEU 15 HA 0.04 0.11 0.35 -0.75 4.35 4.10 1rw5A18 LEU 15 HB2 -0.00 0.08 0.15 -0.04 1.64 1.84 1rw5A18 LEU 15 HB3 -0.01 -0.02 0.14 -0.04 1.64 1.71 1rw5A18 LEU 15 HG -0.04 -0.05 -0.16 -0.04 1.64 1.35 1rw5A18 LEU 15 HD13 -0.00 0.01 -0.01 -0.04 0.93 0.89 1rw5A18 LEU 15 HD23 -0.09 0.04 -0.00 -0.04 0.89 0.80 1rw5A18 ARG 16 H 0.04 0.08 -0.14 -0.55 8.46 7.88 1rw5A18 ARG 16 HA 0.14 0.14 0.37 -0.75 4.34 4.23 1rw5A18 ARG 16 HB2 0.04 0.09 0.09 -0.04 1.90 2.08 1rw5A18 ARG 16 HB3 0.05 -0.08 0.05 -0.04 1.80 1.77 1rw5A18 ARG 16 HG2 0.08 -0.03 -0.23 -0.04 1.67 1.45 1rw5A18 ARG 16 HG3 0.10 0.05 0.01 -0.04 1.67 1.79 1rw5A18 ARG 16 HD2 0.04 0.06 0.00 -0.04 3.22 3.28 1rw5A18 ARG 16 HD3 0.04 -0.03 -0.04 -0.04 3.22 3.14 1rw5A18 ASP 17 H 0.05 0.02 -0.26 -0.55 8.40 7.66 1rw5A18 ASP 17 HA 0.03 0.08 0.40 -0.75 4.63 4.39 1rw5A18 ASP 17 HB2 0.02 -0.02 0.12 -0.04 2.71 2.79 1rw5A18 ASP 17 HB3 0.03 -0.01 0.16 -0.04 2.70 2.84 1rw5A18 LEU 18 H 0.05 0.59 -0.03 -0.55 8.37 8.43 1rw5A18 LEU 18 HA 0.02 0.02 0.39 -0.75 4.35 4.03 1rw5A18 LEU 18 HB2 0.04 0.01 0.03 -0.04 1.64 1.68 1rw5A18 LEU 18 HB3 0.07 0.09 0.00 -0.04 1.64 1.76 1rw5A18 LEU 18 HG 0.03 0.08 -0.01 -0.04 1.64 1.70 1rw5A18 LEU 18 HD13 0.02 -0.01 0.03 -0.04 0.93 0.94 1rw5A18 LEU 18 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 1rw5A18 PHE 19 H 0.18 0.52 -0.25 -0.55 8.34 8.23 1rw5A18 PHE 19 HA 0.00 0.02 0.41 -0.75 4.62 4.30 1rw5A18 PHE 19 HB2 -0.00 -0.00 0.11 -0.04 3.15 3.21 1rw5A18 PHE 19 HB3 -0.00 0.12 0.18 -0.04 3.06 3.32 1rw5A18 PHE 19 HD2 -0.00 0.02 -0.06 -0.04 7.28 7.20 1rw5A18 PHE 19 HE2 0.00 -0.01 -0.04 -0.04 7.38 7.29 1rw5A18 PHE 19 HZ 0.01 0.14 -0.08 -0.04 7.32 7.35 1rw5A18 ASP 20 H 0.10 0.70 -0.16 -0.55 8.40 8.50 1rw5A18 ASP 20 HA -0.22 -0.02 0.39 -0.75 4.63 4.02 1rw5A18 ASP 20 HB2 0.05 0.13 0.17 -0.04 2.71 3.02 1rw5A18 ASP 20 HB3 -0.01 0.07 0.16 -0.04 2.70 2.88 1rw5A18 ARG 21 H -0.06 0.50 -0.43 -0.55 8.46 7.93 1rw5A18 ARG 21 HA -0.07 -0.01 0.46 -0.75 4.34 3.97 1rw5A18 ARG 21 HB2 -0.03 0.23 0.19 -0.04 1.90 2.25 1rw5A18 ARG 21 HB3 -0.04 -0.08 0.03 -0.04 1.80 1.67 1rw5A18 ARG 21 HG2 -0.03 -0.07 0.02 -0.04 1.67 1.55 1rw5A18 ARG 21 HG3 -0.02 0.27 0.07 -0.04 1.67 1.95 1rw5A18 ARG 21 HD2 -0.01 -0.00 -0.02 -0.04 3.22 3.14 1rw5A18 ARG 21 HD3 -0.03 -0.03 -0.01 -0.04 3.22 3.11 1rw5A18 ALA 22 H -0.14 0.51 -0.15 -0.55 8.40 8.07 1rw5A18 ALA 22 HA -0.07 -0.04 0.44 -0.75 4.34 3.92 1rw5A18 ALA 22 HB3 -0.08 0.01 0.05 -0.04 1.41 1.35 1rw5A18 VAL 23 H -0.46 0.66 -0.18 -0.55 8.24 7.71 1rw5A18 VAL 23 HA -0.23 0.02 0.44 -0.75 4.13 3.61 1rw5A18 VAL 23 HB -0.32 0.10 0.14 -0.04 2.12 2.00 1rw5A18 VAL 23 HG13 -0.11 -0.01 -0.10 -0.04 0.97 0.70 1rw5A18 VAL 23 HG23 -1.07 0.00 -0.07 -0.04 0.95 -0.23 1rw5A18 VAL 24 H -0.14 0.49 -0.14 -0.55 8.24 7.90 1rw5A18 VAL 24 HA -0.01 0.06 0.56 -0.75 4.13 3.98 1rw5A18 VAL 24 HB -0.04 0.09 0.17 -0.04 2.12 2.29 1rw5A18 VAL 24 HG13 0.03 -0.03 -0.02 -0.04 0.97 0.90 1rw5A18 VAL 24 HG23 -0.05 0.02 0.03 -0.04 0.95 0.91 1rw5A18 LEU 25 H -0.05 0.78 -0.04 -0.55 8.37 8.51 1rw5A18 LEU 25 HA 0.02 -0.04 0.42 -0.75 4.35 3.99 1rw5A18 LEU 25 HB2 -0.04 0.13 0.12 -0.04 1.64 1.80 1rw5A18 LEU 25 HB3 -0.03 0.04 0.13 -0.04 1.64 1.74 1rw5A18 LEU 25 HG 0.01 -0.06 -0.05 -0.04 1.64 1.51 1rw5A18 LEU 25 HD13 -0.08 -0.02 0.05 -0.04 0.93 0.84 1rw5A18 LEU 25 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.76 1rw5A18 SER 26 H -0.01 0.47 -0.43 -0.55 8.46 7.94 1rw5A18 SER 26 HA 0.02 -0.01 0.40 -0.75 4.49 4.15 1rw5A18 SER 26 HB2 -0.03 -0.08 0.02 -0.04 3.95 3.83 1rw5A18 SER 26 HB3 -0.02 0.12 0.13 -0.04 3.93 4.11 1rw5A18 HIS 27 H 0.12 0.37 -0.37 -0.55 8.41 7.99 1rw5A18 HIS 27 HA 0.05 0.04 0.47 -0.75 4.63 4.44 1rw5A18 HIS 27 HB2 0.01 0.05 0.14 -0.04 3.26 3.43 1rw5A18 HIS 27 HB3 0.05 0.15 0.14 -0.04 3.20 3.49 1rw5A18 HIS 27 HD2 0.05 0.01 -0.09 -0.04 6.97 6.90 1rw5A18 HIS 27 HE1 0.17 -0.00 -0.01 -0.04 7.75 7.87 1rw5A18 TYR 28 H 0.19 0.40 -0.24 -0.55 8.29 8.10 1rw5A18 TYR 28 HA -0.08 0.00 0.41 -0.75 4.56 4.13 1rw5A18 TYR 28 HB2 -0.00 0.05 0.16 -0.04 3.06 3.22 1rw5A18 TYR 28 HB3 -0.03 0.10 0.14 -0.04 2.98 3.16 1rw5A18 TYR 28 HD2 -0.02 0.02 -0.06 -0.04 7.15 7.05 1rw5A18 TYR 28 HE2 -0.03 0.00 -0.03 -0.04 6.85 6.75 1rw5A18 ILE 29 H 0.09 0.44 -0.18 -0.55 8.25 8.05 1rw5A18 ILE 29 HA -0.06 -0.04 0.39 -0.75 4.18 3.72 1rw5A18 ILE 29 HB -0.01 0.20 0.09 -0.04 1.89 2.13 1rw5A18 ILE 29 HG12 0.02 -0.01 -0.02 -0.04 1.49 1.44 1rw5A18 ILE 29 HG13 0.10 -0.05 0.04 -0.04 1.21 1.26 1rw5A18 ILE 29 HG23 -0.07 -0.03 0.04 -0.04 0.93 0.83 1rw5A18 ILE 29 HD13 0.03 0.06 -0.03 -0.04 0.88 0.89 1rw5A18 HIS 30 H -0.03 0.34 -0.54 -0.55 8.41 7.63 1rw5A18 HIS 30 HA -0.14 0.01 0.36 -0.75 4.63 4.10 1rw5A18 HIS 30 HB2 -0.08 0.08 0.08 -0.04 3.26 3.30 1rw5A18 HIS 30 HB3 -0.41 0.20 0.18 -0.04 3.20 3.12 1rw5A18 HIS 30 HD2 -0.08 0.05 0.03 -0.04 6.97 6.92 1rw5A18 HIS 30 HE1 -0.09 -0.01 -0.04 -0.04 7.75 7.56 1rw5A18 ASN 31 H -0.35 0.51 -0.11 -0.55 8.53 8.03 1rw5A18 ASN 31 HA -0.38 -0.01 0.43 -0.75 4.76 4.04 1rw5A18 ASN 31 HB2 -0.37 0.04 0.14 -0.04 2.88 2.65 1rw5A18 ASN 31 HB3 -0.49 0.11 0.15 -0.04 2.79 2.51 1rw5A18 ASN 31 HD21 -0.14 -0.01 0.02 -0.04 7.03 6.85 1rw5A18 ASN 31 HD22 -0.21 0.01 0.05 -0.04 7.74 7.55 1rw5A18 LEU 32 H -0.34 0.56 -0.13 -0.55 8.37 7.91 1rw5A18 LEU 32 HA -0.20 -0.03 0.42 -0.75 4.35 3.79 1rw5A18 LEU 32 HB2 -0.15 0.07 0.21 -0.04 1.64 1.72 1rw5A18 LEU 32 HB3 -0.13 -0.01 0.05 -0.04 1.64 1.51 1rw5A18 LEU 32 HG -0.46 0.30 -0.01 -0.04 1.64 1.44 1rw5A18 LEU 32 HD13 0.08 -0.01 -0.15 -0.04 0.93 0.82 1rw5A18 LEU 32 HD23 -0.29 -0.03 -0.02 -0.04 0.89 0.51 1rw5A18 SER 33 H -0.17 0.82 0.04 -0.55 8.46 8.60 1rw5A18 SER 33 HA -0.15 -0.04 0.37 -0.75 4.49 3.91 1rw5A18 SER 33 HB2 -0.25 -0.09 -0.26 -0.04 3.95 3.31 1rw5A18 SER 33 HB3 -0.21 -0.01 -0.00 -0.04 3.93 3.66 1rw5A18 SER 34 H -0.25 0.69 -0.23 -0.55 8.46 8.13 1rw5A18 SER 34 HA -0.11 -0.00 0.50 -0.75 4.49 4.12 1rw5A18 SER 34 HB2 -0.40 0.00 0.21 -0.04 3.95 3.72 1rw5A18 SER 34 HB3 -0.28 -0.09 0.02 -0.04 3.93 3.53 1rw5A18 GLU 35 H -0.18 0.85 0.10 -0.55 8.60 8.82 1rw5A18 GLU 35 HA -0.09 0.02 0.54 -0.75 4.29 4.00 1rw5A18 GLU 35 HB2 -0.13 0.12 0.17 -0.04 2.09 2.21 1rw5A18 GLU 35 HB3 -0.08 -0.07 0.03 -0.04 1.99 1.82 1rw5A18 GLU 35 HG2 -0.11 -0.04 0.03 -0.04 2.34 2.18 1rw5A18 GLU 35 HG3 -0.17 0.06 0.14 -0.04 2.34 2.32 1rw5A18 MET 36 H -0.09 0.71 0.05 -0.55 8.47 8.59 1rw5A18 MET 36 HA -0.01 -0.04 0.40 -0.75 4.52 4.11 1rw5A18 MET 36 HB2 -0.07 0.04 0.15 -0.04 2.15 2.22 1rw5A18 MET 36 HB3 -0.05 0.03 0.06 -0.04 2.03 2.03 1rw5A18 MET 36 HG2 0.01 -0.10 0.09 -0.04 2.63 2.58 1rw5A18 MET 36 HG3 -0.05 -0.01 0.04 -0.04 2.56 2.49 1rw5A18 MET 36 HE3 -0.12 0.00 -0.21 -0.04 2.10 1.74 1rw5A18 PHE 37 H 0.08 0.44 -0.45 -0.55 8.34 7.86 1rw5A18 PHE 37 HA 0.01 -0.04 0.45 -0.75 4.62 4.28 1rw5A18 PHE 37 HB2 -0.12 0.05 0.10 -0.04 3.15 3.14 1rw5A18 PHE 37 HB3 -0.09 0.18 0.15 -0.04 3.06 3.26 1rw5A18 PHE 37 HD2 0.00 -0.00 0.03 -0.04 7.28 7.27 1rw5A18 PHE 37 HE2 0.13 -0.02 -0.02 -0.04 7.38 7.43 1rw5A18 PHE 37 HZ -0.28 0.03 0.01 -0.04 7.32 7.04 1rw5A18 SER 38 H -0.05 0.46 -0.16 -0.55 8.46 8.16 1rw5A18 SER 38 HA -0.38 -0.01 0.38 -0.75 4.49 3.73 1rw5A18 SER 38 HB2 -0.14 0.10 0.18 -0.04 3.95 4.05 1rw5A18 SER 38 HB3 -0.09 0.06 0.17 -0.04 3.93 4.04 1rw5A18 GLU 39 H -0.01 0.70 -0.19 -0.55 8.60 8.55 1rw5A18 GLU 39 HA -0.01 0.03 0.35 -0.75 4.29 3.90 1rw5A18 GLU 39 HB2 0.06 0.11 0.11 -0.04 2.09 2.32 1rw5A18 GLU 39 HB3 0.04 -0.09 -0.03 -0.04 1.99 1.87 1rw5A18 GLU 39 HG2 -0.02 -0.04 -0.01 -0.04 2.34 2.24 1rw5A18 GLU 39 HG3 -0.02 0.25 0.01 -0.04 2.34 2.54 1rw5A18 PHE 40 H 0.21 0.49 -0.24 -0.55 8.34 8.25 1rw5A18 PHE 40 HA 0.14 -0.03 0.46 -0.75 4.62 4.44 1rw5A18 PHE 40 HB2 0.12 0.04 0.14 -0.04 3.15 3.40 1rw5A18 PHE 40 HB3 0.26 0.13 0.18 -0.04 3.06 3.59 1rw5A18 PHE 40 HD2 0.22 0.05 -0.11 -0.04 7.28 7.40 1rw5A18 PHE 40 HE2 0.08 0.02 -0.04 -0.04 7.38 7.40 1rw5A18 PHE 40 HZ 0.09 0.01 -0.07 -0.04 7.32 7.31 1rw5A18 ASP 41 H 0.07 0.92 -0.00 -0.55 8.40 8.83 1rw5A18 ASP 41 HA 0.15 -0.09 0.31 -0.75 4.63 4.25 1rw5A18 ASP 41 HB2 -0.77 0.02 0.05 -0.04 2.71 1.97 1rw5A18 ASP 41 HB3 -0.27 0.11 0.07 -0.04 2.70 2.58 1rw5A18 LYS 42 H -0.02 0.52 -0.55 -0.55 8.42 7.81 1rw5A18 LYS 42 HA 0.17 0.07 0.61 -0.75 4.32 4.41 1rw5A18 LYS 42 HB2 -0.02 0.20 0.10 -0.04 1.87 2.11 1rw5A18 LYS 42 HB3 -0.06 -0.04 0.03 -0.04 1.79 1.68 1rw5A18 LYS 42 HG2 -0.01 -0.04 0.01 -0.04 1.46 1.38 1rw5A18 LYS 42 HG3 0.04 -0.04 0.10 -0.04 1.46 1.52 1rw5A18 LYS 42 HD2 0.11 -0.04 -0.02 -0.04 1.69 1.69 1rw5A18 LYS 42 HD3 0.20 0.07 -0.13 -0.04 1.68 1.78 1rw5A18 LYS 42 HE2 -0.05 -0.09 -0.19 -0.04 2.99 2.61 1rw5A18 LYS 42 HE3 -0.04 0.02 -0.05 -0.04 2.99 2.89 1rw5A18 ARG 43 H -0.06 0.46 -0.29 -0.55 8.46 8.01 1rw5A18 ARG 43 HA -0.10 0.19 0.90 -0.75 4.34 4.57 1rw5A18 ARG 43 HB2 0.03 -0.03 0.26 -0.04 1.90 2.12 1rw5A18 ARG 43 HB3 0.02 -0.06 0.02 -0.04 1.80 1.74 1rw5A18 ARG 43 HG2 -0.03 -0.00 -0.02 -0.04 1.67 1.58 1rw5A18 ARG 43 HG3 -0.00 0.28 -0.03 -0.04 1.67 1.88 1rw5A18 ARG 43 HD2 0.13 -0.07 -0.07 -0.04 3.22 3.16 1rw5A18 ARG 43 HD3 0.09 0.04 -0.06 -0.04 3.22 3.25 1rw5A18 TYR 44 H -0.13 0.33 0.21 -0.55 8.29 8.14 1rw5A18 TYR 44 HA -0.09 0.16 0.70 -0.75 4.56 4.58 1rw5A18 TYR 44 HB2 -0.72 0.03 0.09 -0.04 3.06 2.41 1rw5A18 TYR 44 HB3 -0.06 -0.01 0.07 -0.04 2.98 2.94 1rw5A18 TYR 44 HD2 -0.16 -0.03 0.04 -0.04 7.15 6.96 1rw5A18 TYR 44 HE2 0.03 0.00 -0.05 -0.04 6.85 6.79 1rw5A18 THR 45 H -0.04 0.28 -0.12 -0.55 8.28 7.84 1rw5A18 THR 45 HA 0.18 0.08 0.88 -0.75 4.39 4.78 1rw5A18 THR 45 HB 0.21 -0.09 0.11 -0.04 4.32 4.51 1rw5A18 THR 45 HG23 0.26 0.02 -0.21 -0.04 1.22 1.25 1rw5A18 HIS 46 H 0.10 0.11 -0.49 -0.55 8.41 7.58 1rw5A18 HIS 46 HA -0.02 0.17 0.47 -0.75 4.63 4.50 1rw5A18 HIS 46 HB2 -0.05 0.29 -0.04 -0.04 3.26 3.43 1rw5A18 HIS 46 HB3 -0.03 -0.09 -0.02 -0.04 3.20 3.01 1rw5A18 HIS 46 HD2 -0.03 -0.03 -0.09 -0.04 6.97 6.77 1rw5A18 HIS 46 HE1 -0.02 -0.03 0.03 -0.04 7.75 7.67 1rw5A18 GLY 47 H 0.05 0.06 -0.35 -0.55 8.43 7.64 1rw5A18 GLY 47 HA2 -0.09 0.12 0.50 -0.51 4.01 4.03 1rw5A18 GLY 47 HA3 -0.11 0.06 0.28 -0.51 4.01 3.72 1rw5A18 ARG 48 H 0.09 0.20 -0.12 -0.55 8.46 8.08 1rw5A18 ARG 48 HA 0.03 0.13 0.39 -0.75 4.34 4.13 1rw5A18 ARG 48 HB2 0.41 -0.09 0.12 -0.04 1.90 2.30 1rw5A18 ARG 48 HB3 0.10 0.01 -0.02 -0.04 1.80 1.85 1rw5A18 ARG 48 HG2 0.03 0.00 0.05 -0.04 1.67 1.70 1rw5A18 ARG 48 HG3 0.17 0.16 0.21 -0.04 1.67 2.18 1rw5A18 ARG 48 HD2 0.13 0.03 0.03 -0.04 3.22 3.37 1rw5A18 ARG 48 HD3 -0.44 -0.06 0.01 -0.04 3.22 2.68 1rw5A18 GLY 49 H 0.10 0.02 -0.24 -0.55 8.43 7.76 1rw5A18 GLY 49 HA2 0.04 0.00 0.25 -0.51 4.01 3.79 1rw5A18 GLY 49 HA3 0.05 0.24 0.61 -0.51 4.01 4.40 1rw5A18 PHE 50 H 0.32 -0.05 -0.05 -0.55 8.34 8.01 1rw5A18 PHE 50 HA -0.05 0.19 0.64 -0.75 4.62 4.65 1rw5A18 PHE 50 HB2 -0.04 0.02 0.12 -0.04 3.15 3.21 1rw5A18 PHE 50 HB3 -0.03 0.10 -0.34 -0.04 3.06 2.74 1rw5A18 PHE 50 HD2 -0.04 -0.09 -0.06 -0.04 7.28 7.05 1rw5A18 PHE 50 HE2 -0.00 0.05 0.00 -0.04 7.38 7.38 1rw5A18 PHE 50 HZ 0.03 0.04 0.06 -0.04 7.32 7.41 1rw5A18 ILE 51 H -0.12 -0.02 0.12 -0.55 8.25 7.67 1rw5A18 ILE 51 HA -0.84 0.27 0.91 -0.75 4.18 3.76 1rw5A18 ILE 51 HB -0.54 0.09 0.13 -0.04 1.89 1.53 1rw5A18 ILE 51 HG12 -0.03 -0.34 0.09 -0.04 1.49 1.16 1rw5A18 ILE 51 HG13 -0.07 0.09 -0.15 -0.04 1.21 1.05 1rw5A18 ILE 51 HG23 -0.77 0.03 -0.16 -0.04 0.93 -0.01 1rw5A18 ILE 51 HD13 0.09 -0.00 0.08 -0.04 0.88 1.00 1rw5A18 THR 52 H -0.11 -0.03 -0.02 -0.55 8.28 7.56 1rw5A18 THR 52 HA -0.00 0.14 0.36 -0.75 4.39 4.14 1rw5A18 THR 52 HB -0.01 0.05 0.06 -0.04 4.32 4.38 1rw5A18 THR 52 HG23 -0.01 -0.00 -0.00 -0.04 1.22 1.16 1rw5A18 LYS 53 H -0.16 -0.05 -0.69 -0.55 8.42 6.96 1rw5A18 LYS 53 HA -0.04 -0.02 0.28 -0.75 4.32 3.79 1rw5A18 LYS 53 HB2 -0.15 0.02 -0.03 -0.04 1.87 1.66 1rw5A18 LYS 53 HB3 -0.05 0.03 -0.14 -0.04 1.79 1.58 1rw5A18 LYS 53 HG2 -0.05 0.02 -0.06 -0.04 1.46 1.33 1rw5A18 LYS 53 HG3 -0.12 -0.08 -0.13 -0.04 1.46 1.09 1rw5A18 LYS 53 HD2 -0.12 0.02 -0.03 -0.04 1.69 1.52 1rw5A18 LYS 53 HD3 -0.04 0.00 -0.05 -0.04 1.68 1.55 1rw5A18 LYS 53 HE2 -0.03 -0.03 -0.04 -0.04 2.99 2.85 1rw5A18 LYS 53 HE3 -0.02 0.02 -0.00 -0.04 2.99 2.94 1rw5A18 ALA 54 H -0.00 0.08 0.13 -0.55 8.40 8.07 1rw5A18 ALA 54 HA 0.01 0.11 0.43 -0.75 4.34 4.14 1rw5A18 ALA 54 HB3 0.02 -0.00 0.14 -0.04 1.41 1.53 1rw5A18 ILE 55 H -0.03 0.46 0.28 -0.55 8.25 8.41 1rw5A18 ILE 55 HA 0.00 0.11 0.87 -0.75 4.18 4.40 1rw5A18 ILE 55 HB 0.11 0.06 0.12 -0.04 1.89 2.14 1rw5A18 ILE 55 HG12 -0.01 0.19 -0.40 -0.04 1.49 1.22 1rw5A18 ILE 55 HG13 -0.02 -0.03 -0.08 -0.04 1.21 1.04 1rw5A18 ILE 55 HG23 0.04 -0.07 -0.03 -0.04 0.93 0.83 1rw5A18 ILE 55 HD13 0.00 0.03 -0.26 -0.04 0.88 0.61 1rw5A18 ASN 56 H 0.04 0.20 0.03 -0.55 8.53 8.25 1rw5A18 ASN 56 HA 0.19 0.15 0.64 -0.75 4.76 4.98 1rw5A18 ASN 56 HB2 0.18 0.00 0.09 -0.04 2.88 3.11 1rw5A18 ASN 56 HB3 0.21 0.03 -0.26 -0.04 2.79 2.73 1rw5A18 ASN 56 HD21 0.10 -0.01 -0.02 -0.04 7.03 7.05 1rw5A18 ASN 56 HD22 0.07 0.01 -0.03 -0.04 7.74 7.75 1rw5A18 SER 57 H 0.07 0.06 -0.03 -0.55 8.46 8.01 1rw5A18 SER 57 HA 0.09 0.09 0.41 -0.75 4.49 4.32 1rw5A18 SER 57 HB2 0.08 -0.15 0.16 -0.04 3.95 4.01 1rw5A18 SER 57 HB3 0.11 0.09 0.02 -0.04 3.93 4.12 1rw5A18 CYS 58 H 0.10 0.00 -0.04 -0.55 8.50 8.01 1rw5A18 CYS 58 HA 0.14 -0.03 0.37 -0.75 4.58 4.31 1rw5A18 CYS 58 HB2 0.16 0.23 0.15 -0.04 2.97 3.47 1rw5A18 CYS 58 HB3 0.29 -0.10 0.07 -0.04 2.97 3.19 1rw5A18 HIS 59 H -0.05 0.13 0.13 -0.55 8.41 8.08 1rw5A18 HIS 59 HA 0.02 0.23 0.69 -0.75 4.63 4.81 1rw5A18 HIS 59 HB2 -0.13 0.02 0.03 -0.04 3.26 3.13 1rw5A18 HIS 59 HB3 -0.03 0.02 0.00 -0.04 3.20 3.15 1rw5A18 HIS 59 HD2 0.04 0.12 -0.36 -0.04 6.97 6.72 1rw5A18 HIS 59 HE1 -0.07 -0.12 -0.00 -0.04 7.75 7.52 1rw5A18 THR 60 H 0.04 0.04 0.01 -0.55 8.28 7.83 1rw5A18 THR 60 HA 0.02 0.12 0.44 -0.75 4.39 4.22 1rw5A18 THR 60 HB 0.09 0.04 0.06 -0.04 4.32 4.47 1rw5A18 THR 60 HG23 -0.21 0.03 0.06 -0.04 1.22 1.05 1rw5A18 SER 61 H 0.12 0.09 -0.59 -0.55 8.46 7.54 1rw5A18 SER 61 HA 0.09 0.05 0.32 -0.75 4.49 4.19 1rw5A18 SER 61 HB2 0.09 0.04 0.00 -0.04 3.95 4.04 1rw5A18 SER 61 HB3 0.08 -0.01 0.05 -0.04 3.93 4.00 1rw5A18 SER 62 H 0.07 0.21 -0.51 -0.55 8.46 7.68 1rw5A18 SER 62 HA 0.03 0.02 0.32 -0.75 4.49 4.11 1rw5A18 SER 62 HB2 0.01 -0.05 0.04 -0.04 3.95 3.91 1rw5A18 SER 62 HB3 0.02 -0.02 0.09 -0.04 3.93 3.98 1rw5A18 LEU 63 H 0.05 0.42 -0.49 -0.55 8.37 7.79 1rw5A18 LEU 63 HA 0.02 -0.04 0.33 -0.75 4.35 3.90 1rw5A18 LEU 63 HB2 0.05 0.25 0.09 -0.04 1.64 1.99 1rw5A18 LEU 63 HB3 0.03 -0.08 -0.10 -0.04 1.64 1.44 1rw5A18 LEU 63 HG 0.04 -0.04 -0.03 -0.04 1.64 1.57 1rw5A18 LEU 63 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 1rw5A18 LEU 63 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.87 1rw5A18 ALA 64 H 0.01 0.05 0.07 -0.55 8.40 7.99 1rw5A18 ALA 64 HA 0.02 0.18 0.47 -0.75 4.34 4.26 1rw5A18 ALA 64 HB3 0.01 -0.03 0.15 -0.04 1.41 1.49 1rw5A18 THR 65 H 0.04 0.76 -0.14 -0.55 8.28 8.40 1rw5A18 THR 65 HA -0.01 0.03 0.44 -0.75 4.39 4.09 1rw5A18 THR 65 HB 0.15 0.02 -0.05 -0.04 4.32 4.41 1rw5A18 THR 65 HG23 0.06 -0.02 -0.13 -0.04 1.22 1.09 1rw5A18 PRO 66 HA 0.11 -0.00 0.27 -0.51 4.44 4.31 1rw5A18 PRO 66 HB2 0.20 0.03 -0.11 -0.04 2.28 2.35 1rw5A18 PRO 66 HB3 0.27 0.01 0.05 -0.04 2.02 2.31 1rw5A18 PRO 66 HG2 0.35 0.03 -0.02 -0.04 2.03 2.35 1rw5A18 PRO 66 HG3 0.34 0.06 0.03 -0.04 2.03 2.42 1rw5A18 PRO 66 HD2 0.05 0.09 0.13 -0.04 3.68 3.91 1rw5A18 PRO 66 HD3 -0.01 0.14 0.09 -0.04 3.65 3.83 1rw5A18 GLU 67 H 0.07 0.08 0.13 -0.55 8.60 8.34 1rw5A18 GLU 67 HA 0.06 0.17 0.40 -0.75 4.29 4.16 1rw5A18 GLU 67 HB2 0.05 -0.13 0.12 -0.04 2.09 2.08 1rw5A18 GLU 67 HB3 0.04 0.01 0.05 -0.04 1.99 2.06 1rw5A18 GLU 67 HG2 0.04 -0.00 0.09 -0.04 2.34 2.43 1rw5A18 GLU 67 HG3 0.03 -0.02 0.04 -0.04 2.34 2.35 1rw5A18 ASP 68 H 0.08 0.03 -0.15 -0.55 8.40 7.81 1rw5A18 ASP 68 HA 0.07 0.27 0.49 -0.75 4.63 4.70 1rw5A18 ASP 68 HB2 0.05 -0.07 0.15 -0.04 2.71 2.79 1rw5A18 ASP 68 HB3 0.05 0.24 -0.12 -0.04 2.70 2.83 1rw5A18 LYS 69 H 0.06 0.24 0.12 -0.55 8.42 8.30 1rw5A18 LYS 69 HA 0.11 0.13 0.40 -0.75 4.32 4.21 1rw5A18 LYS 69 HB2 0.06 0.07 0.03 -0.04 1.87 1.99 1rw5A18 LYS 69 HB3 0.05 0.07 0.11 -0.04 1.79 1.99 1rw5A18 LYS 69 HG2 0.05 -0.28 0.16 -0.04 1.46 1.34 1rw5A18 LYS 69 HG3 0.04 0.07 -0.03 -0.04 1.46 1.51 1rw5A18 LYS 69 HD2 0.04 0.06 0.04 -0.04 1.69 1.79 1rw5A18 LYS 69 HD3 0.04 -0.01 0.08 -0.04 1.68 1.76 1rw5A18 LYS 69 HE2 0.03 -0.02 0.01 -0.04 2.99 2.98 1rw5A18 LYS 69 HE3 0.03 0.04 0.01 -0.04 2.99 3.03 1rw5A18 GLU 70 H 0.06 0.06 -0.22 -0.55 8.60 7.96 1rw5A18 GLU 70 HA 0.05 0.15 0.44 -0.75 4.29 4.17 1rw5A18 GLU 70 HB2 0.04 -0.06 0.05 -0.04 2.09 2.07 1rw5A18 GLU 70 HB3 0.03 0.08 -0.01 -0.04 1.99 2.05 1rw5A18 GLU 70 HG2 0.03 0.07 0.00 -0.04 2.34 2.40 1rw5A18 GLU 70 HG3 0.04 -0.08 0.04 -0.04 2.34 2.29 1rw5A18 GLN 71 H 0.06 0.03 -0.23 -0.55 8.47 7.78 1rw5A18 GLN 71 HA 0.03 0.12 0.42 -0.75 4.36 4.17 1rw5A18 GLN 71 HB2 0.04 0.03 0.09 -0.04 2.15 2.26 1rw5A18 GLN 71 HB3 0.07 -0.14 0.11 -0.04 2.02 2.01 1rw5A18 GLN 71 HG2 0.04 -0.03 0.02 -0.04 2.40 2.39 1rw5A18 GLN 71 HG3 0.03 0.03 -0.08 -0.04 2.39 2.33 1rw5A18 GLN 71 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.89 1rw5A18 GLN 71 HE22 0.00 0.04 -0.01 -0.04 7.69 7.68 1rw5A18 ALA 72 H 0.12 0.47 -0.23 -0.55 8.40 8.21 1rw5A18 ALA 72 HA 0.23 -0.01 0.40 -0.75 4.34 4.20 1rw5A18 ALA 72 HB3 0.40 0.03 0.07 -0.04 1.41 1.88 1rw5A18 GLN 73 H 0.10 0.34 -0.27 -0.55 8.47 8.09 1rw5A18 GLN 73 HA 0.01 0.05 0.39 -0.75 4.36 4.05 1rw5A18 GLN 73 HB2 0.06 -0.02 0.14 -0.04 2.15 2.29 1rw5A18 GLN 73 HB3 0.03 0.08 0.12 -0.04 2.02 2.20 1rw5A18 GLN 73 HG2 -0.00 0.03 -0.11 -0.04 2.40 2.27 1rw5A18 GLN 73 HG3 0.03 -0.01 0.06 -0.04 2.39 2.42 1rw5A18 GLN 73 HE21 0.01 0.02 -0.02 -0.04 6.97 6.95 1rw5A18 GLN 73 HE22 0.02 -0.03 -0.01 -0.04 7.69 7.63 1rw5A18 GLN 74 H -0.00 0.20 -0.36 -0.55 8.47 7.76 1rw5A18 GLN 74 HA -0.04 -0.01 0.38 -0.75 4.36 3.94 1rw5A18 GLN 74 HB2 -0.01 0.07 0.20 -0.04 2.15 2.37 1rw5A18 GLN 74 HB3 -0.02 -0.09 0.05 -0.04 2.02 1.93 1rw5A18 GLN 74 HG2 -0.01 -0.02 0.02 -0.04 2.40 2.35 1rw5A18 GLN 74 HG3 0.01 0.27 0.09 -0.04 2.39 2.71 1rw5A18 GLN 74 HE21 0.00 -0.04 -0.02 -0.04 6.97 6.87 1rw5A18 GLN 74 HE22 -0.00 0.03 0.00 -0.04 7.69 7.67 1rw5A18 MET 75 H -0.11 0.43 -0.27 -0.55 8.47 7.98 1rw5A18 MET 75 HA -0.13 -0.07 0.59 -0.75 4.52 4.15 1rw5A18 MET 75 HB2 -0.27 0.13 0.21 -0.04 2.15 2.17 1rw5A18 MET 75 HB3 -0.17 -0.21 0.04 -0.04 2.03 1.65 1rw5A18 MET 75 HG2 -0.04 -0.03 -0.03 -0.04 2.63 2.49 1rw5A18 MET 75 HG3 -0.00 0.17 -0.09 -0.04 2.56 2.60 1rw5A18 MET 75 HE3 0.22 -0.01 -0.04 -0.04 2.10 2.24 1rw5A18 ASN 76 H -0.15 0.06 0.18 -0.55 8.53 8.07 1rw5A18 ASN 76 HA -0.31 0.21 0.76 -0.75 4.76 4.66 1rw5A18 ASN 76 HB2 -0.09 -0.01 0.18 -0.04 2.88 2.91 1rw5A18 ASN 76 HB3 -0.13 0.17 -0.18 -0.04 2.79 2.60 1rw5A18 ASN 76 HD21 -0.03 0.02 0.05 -0.04 7.03 7.02 1rw5A18 ASN 76 HD22 -0.03 -0.05 0.02 -0.04 7.74 7.64 1rw5A18 GLN 77 H -0.14 0.03 0.05 -0.55 8.47 7.86 1rw5A18 GLN 77 HA -0.05 0.33 0.87 -0.75 4.36 4.76 1rw5A18 GLN 77 HB2 -0.04 -0.05 0.13 -0.04 2.15 2.15 1rw5A18 GLN 77 HB3 -0.05 -0.08 0.24 -0.04 2.02 2.08 1rw5A18 GLN 77 HG2 -0.05 0.12 0.00 -0.04 2.40 2.43 1rw5A18 GLN 77 HG3 -0.06 -0.10 -0.04 -0.04 2.39 2.14 1rw5A18 GLN 77 HE21 -0.04 0.05 0.02 -0.04 6.97 6.96 1rw5A18 GLN 77 HE22 -0.03 0.02 0.02 -0.04 7.69 7.66 1rw5A18 LYS 78 H -0.06 0.21 0.18 -0.55 8.42 8.20 1rw5A18 LYS 78 HA 0.05 0.17 0.40 -0.75 4.32 4.18 1rw5A18 LYS 78 HB2 -0.04 -0.01 0.12 -0.04 1.87 1.91 1rw5A18 LYS 78 HB3 -0.00 -0.00 0.14 -0.04 1.79 1.89 1rw5A18 LYS 78 HG2 -0.11 0.14 0.10 -0.04 1.46 1.55 1rw5A18 LYS 78 HG3 -0.18 -0.00 0.16 -0.04 1.46 1.41 1rw5A18 LYS 78 HD2 -0.08 -0.08 0.16 -0.04 1.69 1.65 1rw5A18 LYS 78 HD3 -0.05 0.05 0.18 -0.04 1.68 1.83 1rw5A18 LYS 78 HE2 -0.25 0.01 0.10 -0.04 2.99 2.81 1rw5A18 LYS 78 HE3 -0.12 -0.05 0.14 -0.04 2.99 2.92 1rw5A18 ASP 79 H 0.01 0.05 -0.52 -0.55 8.40 7.39 1rw5A18 ASP 79 HA 0.01 0.02 0.35 -0.75 4.63 4.26 1rw5A18 ASP 79 HB2 0.06 -0.04 0.02 -0.04 2.71 2.71 1rw5A18 ASP 79 HB3 0.04 0.17 -0.00 -0.04 2.70 2.87 1rw5A18 PHE 80 H 0.20 0.32 -0.28 -0.55 8.34 8.03 1rw5A18 PHE 80 HA -0.25 0.05 0.35 -0.75 4.62 4.02 1rw5A18 PHE 80 HB2 -0.03 0.11 0.03 -0.04 3.15 3.22 1rw5A18 PHE 80 HB3 -0.02 0.01 -0.06 -0.04 3.06 2.95 1rw5A18 PHE 80 HD2 -0.06 -0.09 -0.08 -0.04 7.28 7.00 1rw5A18 PHE 80 HE2 0.02 -0.08 -0.01 -0.04 7.38 7.27 1rw5A18 PHE 80 HZ 0.11 -0.15 -0.08 -0.04 7.32 7.16 1rw5A18 LEU 81 H 0.09 0.30 -0.55 -0.55 8.37 7.68 1rw5A18 LEU 81 HA 0.06 0.16 0.80 -0.75 4.35 4.62 1rw5A18 LEU 81 HB2 0.08 -0.00 0.17 -0.04 1.64 1.85 1rw5A18 LEU 81 HB3 0.06 -0.01 -0.01 -0.04 1.64 1.64 1rw5A18 LEU 81 HG 0.06 -0.04 -0.06 -0.04 1.64 1.56 1rw5A18 LEU 81 HD13 0.11 0.03 -0.32 -0.04 0.93 0.70 1rw5A18 LEU 81 HD23 0.09 0.03 -0.08 -0.04 0.89 0.89 1rw5A18 SER 82 H 0.03 0.80 0.23 -0.55 8.46 8.98 1rw5A18 SER 82 HA 0.03 0.05 0.38 -0.75 4.49 4.18 1rw5A18 SER 82 HB2 0.01 -0.03 -0.01 -0.04 3.95 3.87 1rw5A18 SER 82 HB3 0.01 0.03 -0.04 -0.04 3.93 3.89 1rw5A18 LEU 83 H -0.02 0.50 -0.19 -0.55 8.37 8.11 1rw5A18 LEU 83 HA -0.01 -0.01 0.34 -0.75 4.35 3.92 1rw5A18 LEU 83 HB2 -0.25 0.15 0.04 -0.04 1.64 1.55 1rw5A18 LEU 83 HB3 -0.15 -0.07 -0.09 -0.04 1.64 1.30 1rw5A18 LEU 83 HG -0.04 -0.08 0.09 -0.04 1.64 1.56 1rw5A18 LEU 83 HD13 -0.15 0.06 -0.19 -0.04 0.93 0.62 1rw5A18 LEU 83 HD23 -0.01 -0.02 -0.29 -0.04 0.89 0.53 1rw5A18 ILE 84 H -0.02 0.29 -0.46 -0.55 8.25 7.50 1rw5A18 ILE 84 HA 0.08 -0.02 0.36 -0.75 4.18 3.85 1rw5A18 ILE 84 HB 0.05 0.14 0.12 -0.04 1.89 2.15 1rw5A18 ILE 84 HG12 0.10 -0.04 0.08 -0.04 1.49 1.59 1rw5A18 ILE 84 HG13 -0.01 0.11 0.07 -0.04 1.21 1.34 1rw5A18 ILE 84 HG23 0.07 -0.02 -0.10 -0.04 0.93 0.84 1rw5A18 ILE 84 HD13 0.09 -0.02 0.07 -0.04 0.88 0.99 1rw5A18 VAL 85 H 0.04 0.34 -0.19 -0.55 8.24 7.88 1rw5A18 VAL 85 HA 0.05 0.00 0.38 -0.75 4.13 3.81 1rw5A18 VAL 85 HB 0.05 0.10 0.12 -0.04 2.12 2.34 1rw5A18 VAL 85 HG13 0.07 -0.02 -0.08 -0.04 0.97 0.90 1rw5A18 VAL 85 HG23 0.05 -0.00 -0.00 -0.04 0.95 0.95 1rw5A18 SER 86 H 0.05 0.52 -0.14 -0.55 8.46 8.34 1rw5A18 SER 86 HA 0.15 0.01 0.24 -0.75 4.49 4.14 1rw5A18 SER 86 HB2 0.04 -0.04 0.14 -0.04 3.95 4.05 1rw5A18 SER 86 HB3 0.06 -0.00 0.18 -0.04 3.93 4.13 1rw5A18 ILE 87 H 0.07 0.76 -0.09 -0.55 8.25 8.44 1rw5A18 ILE 87 HA 0.06 -0.04 0.46 -0.75 4.18 3.92 1rw5A18 ILE 87 HB 0.13 0.04 0.16 -0.04 1.89 2.18 1rw5A18 ILE 87 HG12 0.12 -0.06 -0.00 -0.04 1.49 1.50 1rw5A18 ILE 87 HG13 0.08 0.14 0.09 -0.04 1.21 1.48 1rw5A18 ILE 87 HG23 0.23 -0.03 -0.13 -0.04 0.93 0.96 1rw5A18 ILE 87 HD13 0.19 -0.03 -0.15 -0.04 0.88 0.85 1rw5A18 LEU 88 H 0.10 0.62 0.07 -0.55 8.37 8.61 1rw5A18 LEU 88 HA 0.20 -0.01 0.41 -0.75 4.35 4.20 1rw5A18 LEU 88 HB2 0.08 -0.03 0.12 -0.04 1.64 1.78 1rw5A18 LEU 88 HB3 0.06 0.07 0.08 -0.04 1.64 1.82 1rw5A18 LEU 88 HG 0.05 -0.01 -0.17 -0.04 1.64 1.48 1rw5A18 LEU 88 HD13 0.07 -0.03 0.05 -0.04 0.93 0.98 1rw5A18 LEU 88 HD23 0.04 -0.01 0.00 -0.04 0.89 0.88 1rw5A18 ARG 89 H 0.03 0.57 -0.17 -0.55 8.46 8.35 1rw5A18 ARG 89 HA -0.06 -0.01 0.42 -0.75 4.34 3.94 1rw5A18 ARG 89 HB2 0.01 -0.03 0.13 -0.04 1.90 1.97 1rw5A18 ARG 89 HB3 -0.00 0.10 0.05 -0.04 1.80 1.91 1rw5A18 ARG 89 HG2 -0.44 -0.05 -0.15 -0.04 1.67 0.99 1rw5A18 ARG 89 HG3 -0.12 -0.05 0.05 -0.04 1.67 1.51 1rw5A18 ARG 89 HD2 0.24 0.04 -0.14 -0.04 3.22 3.32 1rw5A18 ARG 89 HD3 0.02 -0.03 -0.04 -0.04 3.22 3.12 1rw5A18 SER 90 H -0.08 0.45 -0.38 -0.55 8.46 7.90 1rw5A18 SER 90 HA -0.37 0.01 0.40 -0.75 4.49 3.77 1rw5A18 SER 90 HB2 -0.09 0.21 0.24 -0.04 3.95 4.27 1rw5A18 SER 90 HB3 -0.43 0.11 0.14 -0.04 3.93 3.71 1rw5A18 TRP 91 H -0.04 0.41 -0.42 -0.55 7.97 7.37 1rw5A18 TRP 91 HA -0.18 0.00 0.58 -0.75 4.62 4.26 1rw5A18 TRP 91 HB2 -0.08 0.19 0.09 -0.04 3.23 3.39 1rw5A18 TRP 91 HB3 -0.11 -0.09 0.05 -0.04 3.23 3.04 1rw5A18 TRP 91 HD1 -0.03 0.15 -0.06 -0.04 7.22 7.24 1rw5A18 TRP 91 HE1 -0.01 -0.04 -0.06 -0.04 10.20 10.05 1rw5A18 TRP 91 HE3 -0.18 -0.04 0.04 -0.04 7.59 7.36 1rw5A18 TRP 91 HZ2 -0.03 -0.07 -0.07 -0.04 7.44 7.22 1rw5A18 TRP 91 HZ3 -0.04 -0.04 0.00 -0.04 7.13 7.01 1rw5A18 TRP 91 HH2 -0.06 -0.03 0.02 -0.04 7.19 7.09 1rw5A18 ASN 92 H -0.06 0.46 -0.36 -0.55 8.53 8.03 1rw5A18 ASN 92 HA -0.01 0.01 0.39 -0.75 4.76 4.39 1rw5A18 ASN 92 HB2 -0.06 0.04 0.15 -0.04 2.88 2.97 1rw5A18 ASN 92 HB3 -0.14 0.06 0.12 -0.04 2.79 2.80 1rw5A18 ASN 92 HD21 -0.05 -0.03 -0.04 -0.04 7.03 6.86 1rw5A18 ASN 92 HD22 -0.10 0.00 -0.14 -0.04 7.74 7.46 1rw5A18 GLU 93 H -0.22 0.27 -0.24 -0.55 8.60 7.87 1rw5A18 GLU 93 HA -0.16 0.06 0.51 -0.75 4.29 3.94 1rw5A18 GLU 93 HB2 -0.22 0.08 0.15 -0.04 2.09 2.06 1rw5A18 GLU 93 HB3 -0.35 -0.00 0.04 -0.04 1.99 1.64 1rw5A18 GLU 93 HG2 0.06 0.00 0.02 -0.04 2.34 2.38 1rw5A18 GLU 93 HG3 -0.10 -0.04 0.06 -0.04 2.34 2.22 1rw5A18 PRO 94 HA -1.53 0.01 0.34 -0.51 4.44 2.75 1rw5A18 PRO 94 HB2 0.18 0.08 0.04 -0.04 2.28 2.53 1rw5A18 PRO 94 HB3 -0.26 -0.05 0.08 -0.04 2.02 1.76 1rw5A18 PRO 94 HG2 -0.43 0.06 0.14 -0.04 2.03 1.76 1rw5A18 PRO 94 HG3 -1.46 -0.05 0.10 -0.04 2.03 0.58 1rw5A18 PRO 94 HD2 -0.32 0.04 -0.14 -0.04 3.68 3.23 1rw5A18 PRO 94 HD3 -0.66 0.09 0.19 -0.04 3.65 3.23 1rw5A18 LEU 95 H -0.08 0.58 -0.40 -0.55 8.37 7.92 1rw5A18 LEU 95 HA -0.08 -0.05 0.43 -0.75 4.35 3.90 1rw5A18 LEU 95 HB2 -0.03 0.19 0.09 -0.04 1.64 1.85 1rw5A18 LEU 95 HB3 -0.06 -0.06 0.04 -0.04 1.64 1.51 1rw5A18 LEU 95 HG 0.05 0.20 0.06 -0.04 1.64 1.90 1rw5A18 LEU 95 HD13 -0.02 -0.03 -0.16 -0.04 0.93 0.68 1rw5A18 LEU 95 HD23 -0.13 -0.04 -0.05 -0.04 0.89 0.64 1rw5A18 TYR 96 H -0.03 0.48 -0.23 -0.55 8.29 7.95 1rw5A18 TYR 96 HA -0.15 0.00 0.41 -0.75 4.56 4.07 1rw5A18 TYR 96 HB2 -0.19 0.08 0.22 -0.04 3.06 3.13 1rw5A18 TYR 96 HB3 -0.39 0.13 0.23 -0.04 2.98 2.91 1rw5A18 TYR 96 HD2 -0.61 0.01 -0.10 -0.04 7.15 6.41 1rw5A18 TYR 96 HE2 -0.13 -0.01 -0.03 -0.04 6.85 6.64 1rw5A18 HIS 97 H 0.01 0.37 -0.17 -0.55 8.41 8.07 1rw5A18 HIS 97 HA 0.01 0.04 0.50 -0.75 4.63 4.43 1rw5A18 HIS 97 HB2 0.20 0.09 0.07 -0.04 3.26 3.59 1rw5A18 HIS 97 HB3 0.25 -0.05 0.04 -0.04 3.20 3.39 1rw5A18 HIS 97 HD2 0.29 -0.03 -0.00 -0.04 6.97 7.18 1rw5A18 HIS 97 HE1 0.25 0.01 -0.04 -0.04 7.75 7.92 1rw5A18 LEU 98 H -0.01 0.44 -0.17 -0.55 8.37 8.09 1rw5A18 LEU 98 HA -0.24 -0.03 0.37 -0.75 4.35 3.69 1rw5A18 LEU 98 HB2 -0.12 0.13 0.25 -0.04 1.64 1.86 1rw5A18 LEU 98 HB3 -0.19 -0.04 -0.02 -0.04 1.64 1.35 1rw5A18 LEU 98 HG -0.31 -0.06 0.03 -0.04 1.64 1.26 1rw5A18 LEU 98 HD13 0.01 0.05 0.02 -0.04 0.93 0.97 1rw5A18 LEU 98 HD23 -0.11 -0.01 -0.12 -0.04 0.89 0.60 1rw5A18 VAL 99 H -0.16 0.60 -0.28 -0.55 8.24 7.85 1rw5A18 VAL 99 HA -0.13 -0.02 0.43 -0.75 4.13 3.65 1rw5A18 VAL 99 HB -0.27 0.18 0.12 -0.04 2.12 2.11 1rw5A18 VAL 99 HG13 -0.14 -0.02 -0.07 -0.04 0.97 0.69 1rw5A18 VAL 99 HG23 -0.12 -0.05 -0.22 -0.04 0.95 0.52 1rw5A18 THR 100 H -0.25 0.40 -0.13 -0.55 8.28 7.75 1rw5A18 THR 100 HA -0.14 0.01 0.41 -0.75 4.39 3.92 1rw5A18 THR 100 HB -0.05 -0.05 0.05 -0.04 4.32 4.22 1rw5A18 THR 100 HG23 -0.53 -0.03 0.05 -0.04 1.22 0.67 1rw5A18 GLU 101 H -0.04 0.78 -0.08 -0.55 8.60 8.71 1rw5A18 GLU 101 HA 0.05 0.03 0.41 -0.75 4.29 4.02 1rw5A18 GLU 101 HB2 -0.13 0.06 0.08 -0.04 2.09 2.06 1rw5A18 GLU 101 HB3 0.10 -0.04 -0.02 -0.04 1.99 1.99 1rw5A18 GLU 101 HG2 0.13 0.10 0.03 -0.04 2.34 2.55 1rw5A18 GLU 101 HG3 0.25 -0.06 -0.04 -0.04 2.34 2.46 1rw5A18 VAL 102 H -0.11 0.46 -0.22 -0.55 8.24 7.83 1rw5A18 VAL 102 HA -0.02 -0.03 0.45 -0.75 4.13 3.78 1rw5A18 VAL 102 HB -0.08 0.08 0.16 -0.04 2.12 2.24 1rw5A18 VAL 102 HG13 -0.01 -0.02 -0.07 -0.04 0.97 0.83 1rw5A18 VAL 102 HG23 -0.15 -0.06 0.00 -0.04 0.95 0.70 1rw5A18 ARG 103 H -0.05 0.52 -0.21 -0.55 8.46 8.17 1rw5A18 ARG 103 HA -0.02 0.03 0.43 -0.75 4.34 4.03 1rw5A18 ARG 103 HB2 -0.04 0.17 0.16 -0.04 1.90 2.15 1rw5A18 ARG 103 HB3 -0.02 -0.08 0.03 -0.04 1.80 1.69 1rw5A18 ARG 103 HG2 -0.04 -0.06 0.07 -0.04 1.67 1.60 1rw5A18 ARG 103 HG3 -0.07 0.23 0.12 -0.04 1.67 1.91 1rw5A18 ARG 103 HD2 -0.09 -0.06 -0.05 -0.04 3.22 2.98 1rw5A18 ARG 103 HD3 -0.09 -0.01 -0.02 -0.04 3.22 3.07 1rw5A18 GLY 104 H 0.01 0.32 -0.49 -0.55 8.43 7.71 1rw5A18 GLY 104 HA2 0.02 0.07 0.60 -0.51 4.01 4.19 1rw5A18 GLY 104 HA3 0.03 -0.04 0.29 -0.51 4.01 3.78 1rw5A18 MET 105 H 0.03 0.65 -0.49 -0.55 8.47 8.11 1rw5A18 MET 105 HA 0.09 0.01 0.72 -0.75 4.52 4.58 1rw5A18 MET 105 HB2 0.06 0.09 0.09 -0.04 2.15 2.35 1rw5A18 MET 105 HB3 0.07 0.35 0.18 -0.04 2.03 2.58 1rw5A18 MET 105 HG2 0.17 -0.08 -0.03 -0.04 2.63 2.65 1rw5A18 MET 105 HG3 0.19 -0.16 -0.04 -0.04 2.56 2.51 1rw5A18 MET 105 HE3 0.07 -0.00 -0.04 -0.04 2.10 2.08 1rw5A18 GLN 106 H 0.08 0.21 0.14 -0.55 8.47 8.36 1rw5A18 GLN 106 HA 0.04 0.13 0.35 -0.75 4.36 4.13 1rw5A18 GLN 106 HB2 0.06 -0.07 0.14 -0.04 2.15 2.23 1rw5A18 GLN 106 HB3 0.04 0.01 0.03 -0.04 2.02 2.05 1rw5A18 GLN 106 HG2 0.03 0.03 0.01 -0.04 2.40 2.44 1rw5A18 GLN 106 HG3 0.05 0.09 0.08 -0.04 2.39 2.56 1rw5A18 GLN 106 HE21 0.03 0.03 0.02 -0.04 6.97 7.01 1rw5A18 GLN 106 HE22 0.02 -0.02 0.02 -0.04 7.69 7.67 1rw5A18 GLU 107 H 0.13 0.05 -0.10 -0.55 8.60 8.14 1rw5A18 GLU 107 HA 0.05 0.09 0.44 -0.75 4.29 4.12 1rw5A18 GLU 107 HB2 0.06 -0.01 0.09 -0.04 2.09 2.19 1rw5A18 GLU 107 HB3 0.31 -0.02 -0.01 -0.04 1.99 2.23 1rw5A18 GLU 107 HG2 0.06 -0.00 -0.03 -0.04 2.34 2.33 1rw5A18 GLU 107 HG3 -0.03 0.02 0.08 -0.04 2.34 2.37 1rw5A18 ALA 108 H 0.14 0.05 -0.67 -0.55 8.40 7.37 1rw5A18 ALA 108 HA 0.08 0.07 0.85 -0.75 4.34 4.58 1rw5A18 ALA 108 HB3 0.15 -0.03 0.05 -0.04 1.41 1.54 1rw5A18 PRO 109 HA 0.02 0.38 0.60 -0.51 4.44 4.93 1rw5A18 PRO 109 HB2 0.01 -0.04 0.02 -0.04 2.28 2.24 1rw5A18 PRO 109 HB3 0.02 0.14 0.09 -0.04 2.02 2.23 1rw5A18 PRO 109 HG2 0.02 -0.16 0.15 -0.04 2.03 1.99 1rw5A18 PRO 109 HG3 0.02 0.20 0.12 -0.04 2.03 2.33 1rw5A18 PRO 109 HD2 0.03 -0.15 0.11 -0.04 3.68 3.63 1rw5A18 PRO 109 HD3 0.05 0.35 -0.59 -0.04 3.65 3.42 1rw5A18 GLU 110 H 0.01 0.12 0.13 -0.55 8.60 8.31 1rw5A18 GLU 110 HA -0.00 0.23 0.84 -0.75 4.29 4.60 1rw5A18 GLU 110 HB2 0.00 0.06 -0.03 -0.04 2.09 2.09 1rw5A18 GLU 110 HB3 0.00 0.01 0.04 -0.04 1.99 2.00 1rw5A18 GLU 110 HG2 -0.00 -0.04 -0.05 -0.04 2.34 2.21 1rw5A18 GLU 110 HG3 -0.01 0.03 0.04 -0.04 2.34 2.37 1rw5A18 ALA 111 H 0.02 0.07 0.05 -0.55 8.40 7.99 1rw5A18 ALA 111 HA 0.00 0.11 0.38 -0.75 4.34 4.07 1rw5A18 ALA 111 HB3 0.02 0.04 0.14 -0.04 1.41 1.56 1rw5A18 ILE 112 H 0.04 0.14 -0.10 -0.55 8.25 7.78 1rw5A18 ILE 112 HA 0.01 0.10 0.49 -0.75 4.18 4.03 1rw5A18 ILE 112 HB 0.05 0.09 -0.01 -0.04 1.89 1.98 1rw5A18 ILE 112 HG12 0.11 0.03 -0.05 -0.04 1.49 1.54 1rw5A18 ILE 112 HG13 0.09 -0.06 0.00 -0.04 1.21 1.20 1rw5A18 ILE 112 HG23 0.02 0.01 0.01 -0.04 0.93 0.93 1rw5A18 ILE 112 HD13 0.30 0.02 -0.03 -0.04 0.88 1.13 1rw5A18 LEU 113 H 0.00 0.06 -0.64 -0.55 8.37 7.25 1rw5A18 LEU 113 HA -0.05 0.02 0.34 -0.75 4.35 3.91 1rw5A18 LEU 113 HB2 -0.02 0.20 -0.05 -0.04 1.64 1.73 1rw5A18 LEU 113 HB3 -0.02 -0.03 0.07 -0.04 1.64 1.63 1rw5A18 LEU 113 HG -0.05 -0.11 0.08 -0.04 1.64 1.51 1rw5A18 LEU 113 HD13 -0.03 0.08 0.02 -0.04 0.93 0.96 1rw5A18 LEU 113 HD23 -0.03 -0.03 -0.18 -0.04 0.89 0.61 1rw5A18 SER 114 H -0.01 0.59 -0.41 -0.55 8.46 8.08 1rw5A18 SER 114 HA -0.01 0.01 0.38 -0.75 4.49 4.11 1rw5A18 SER 114 HB2 -0.01 0.12 0.14 -0.04 3.95 4.16 1rw5A18 SER 114 HB3 -0.01 -0.07 0.03 -0.04 3.93 3.84 1rw5A18 LYS 115 H -0.03 0.30 -0.30 -0.55 8.42 7.84 1rw5A18 LYS 115 HA -0.03 0.07 0.58 -0.75 4.32 4.18 1rw5A18 LYS 115 HB2 -0.05 0.10 0.14 -0.04 1.87 2.02 1rw5A18 LYS 115 HB3 -0.08 -0.04 0.07 -0.04 1.79 1.69 1rw5A18 LYS 115 HG2 -0.07 -0.01 -0.02 -0.04 1.46 1.32 1rw5A18 LYS 115 HG3 -0.04 0.07 0.02 -0.04 1.46 1.46 1rw5A18 LYS 115 HD2 -0.06 -0.01 -0.02 -0.04 1.69 1.56 1rw5A18 LYS 115 HD3 -0.12 0.00 0.11 -0.04 1.68 1.63 1rw5A18 LYS 115 HE2 -0.08 -0.04 -0.09 -0.04 2.99 2.74 1rw5A18 LYS 115 HE3 -0.10 -0.00 -0.05 -0.04 2.99 2.79 1rw5A18 ALA 116 H -0.05 0.48 -0.12 -0.55 8.40 8.16 1rw5A18 ALA 116 HA -0.08 -0.00 0.41 -0.75 4.34 3.91 1rw5A18 ALA 116 HB3 -0.09 0.05 -0.00 -0.04 1.41 1.32 1rw5A18 VAL 117 H -0.04 0.69 -0.13 -0.55 8.24 8.20 1rw5A18 VAL 117 HA -0.05 0.06 0.50 -0.75 4.13 3.89 1rw5A18 VAL 117 HB -0.04 0.06 0.10 -0.04 2.12 2.19 1rw5A18 VAL 117 HG13 -0.02 0.04 -0.01 -0.04 0.97 0.94 1rw5A18 VAL 117 HG23 -0.03 -0.01 -0.01 -0.04 0.95 0.85 1rw5A18 GLU 118 H -0.01 0.34 -0.23 -0.55 8.60 8.15 1rw5A18 GLU 118 HA 0.01 0.07 0.59 -0.75 4.29 4.21 1rw5A18 GLU 118 HB2 0.11 -0.06 0.08 -0.04 2.09 2.18 1rw5A18 GLU 118 HB3 0.04 0.05 0.11 -0.04 1.99 2.15 1rw5A18 GLU 118 HG2 0.01 0.10 0.31 -0.04 2.34 2.71 1rw5A18 GLU 118 HG3 0.06 -0.03 -0.12 -0.04 2.34 2.21 1rw5A18 ILE 119 H -0.02 0.60 -0.16 -0.55 8.25 8.11 1rw5A18 ILE 119 HA 0.01 0.01 0.51 -0.75 4.18 3.96 1rw5A18 ILE 119 HB -0.07 0.12 0.11 -0.04 1.89 2.02 1rw5A18 ILE 119 HG12 -0.09 0.01 -0.09 -0.04 1.49 1.28 1rw5A18 ILE 119 HG13 -0.07 -0.06 0.10 -0.04 1.21 1.14 1rw5A18 ILE 119 HG23 -0.08 0.02 0.03 -0.04 0.93 0.86 1rw5A18 ILE 119 HD13 -0.15 -0.01 -0.14 -0.04 0.88 0.54 1rw5A18 GLU 120 H -0.03 0.44 -0.18 -0.55 8.60 8.28 1rw5A18 GLU 120 HA -0.02 0.05 0.41 -0.75 4.29 3.99 1rw5A18 GLU 120 HB2 -0.05 0.02 0.06 -0.04 2.09 2.08 1rw5A18 GLU 120 HB3 -0.03 0.09 0.05 -0.04 1.99 2.06 1rw5A18 GLU 120 HG2 -0.00 -0.04 -0.08 -0.04 2.34 2.18 1rw5A18 GLU 120 HG3 -0.01 0.04 0.09 -0.04 2.34 2.42 1rw5A18 GLU 121 H -0.01 0.23 -0.47 -0.55 8.60 7.81 1rw5A18 GLU 121 HA -0.00 0.07 0.51 -0.75 4.29 4.12 1rw5A18 GLU 121 HB2 -0.01 0.12 0.14 -0.04 2.09 2.30 1rw5A18 GLU 121 HB3 -0.00 0.03 0.16 -0.04 1.99 2.13 1rw5A18 GLU 121 HG2 -0.01 -0.05 -0.16 -0.04 2.34 2.08 1rw5A18 GLU 121 HG3 -0.01 -0.01 0.05 -0.04 2.34 2.33 1rw5A18 GLN 122 H 0.02 0.66 -0.07 -0.55 8.47 8.54 1rw5A18 GLN 122 HA -0.01 -0.00 0.43 -0.75 4.36 4.02 1rw5A18 GLN 122 HB2 0.10 0.21 0.19 -0.04 2.15 2.61 1rw5A18 GLN 122 HB3 0.08 0.02 0.06 -0.04 2.02 2.14 1rw5A18 GLN 122 HG2 0.18 -0.03 0.02 -0.04 2.40 2.53 1rw5A18 GLN 122 HG3 0.01 -0.06 0.08 -0.04 2.39 2.38 1rw5A18 GLN 122 HE21 -0.43 -0.01 0.01 -0.04 6.97 6.49 1rw5A18 GLN 122 HE22 -0.17 0.00 -0.01 -0.04 7.69 7.48 1rw5A18 THR 123 H 0.01 0.44 -0.41 -0.55 8.28 7.78 1rw5A18 THR 123 HA 0.02 -0.01 0.38 -0.75 4.39 4.04 1rw5A18 THR 123 HB 0.03 -0.01 -0.00 -0.04 4.32 4.30 1rw5A18 THR 123 HG23 0.00 -0.04 0.03 -0.04 1.22 1.18 1rw5A18 LYS 124 H 0.00 0.36 -0.38 -0.55 8.42 7.84 1rw5A18 LYS 124 HA 0.00 0.04 0.48 -0.75 4.32 4.09 1rw5A18 LYS 124 HB2 -0.00 0.13 0.15 -0.04 1.87 2.10 1rw5A18 LYS 124 HB3 -0.00 -0.05 0.06 -0.04 1.79 1.75 1rw5A18 LYS 124 HG2 -0.01 -0.06 0.02 -0.04 1.46 1.37 1rw5A18 LYS 124 HG3 -0.00 0.32 0.17 -0.04 1.46 1.90 1rw5A18 LYS 124 HD2 -0.01 0.00 0.01 -0.04 1.69 1.66 1rw5A18 LYS 124 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.64 1rw5A18 LYS 124 HE2 -0.02 -0.02 0.03 -0.04 2.99 2.94 1rw5A18 LYS 124 HE3 -0.03 -0.01 0.00 -0.04 2.99 2.92 1rw5A18 ARG 125 H -0.00 0.40 -0.20 -0.55 8.46 8.11 1rw5A18 ARG 125 HA -0.01 0.03 0.45 -0.75 4.34 4.06 1rw5A18 ARG 125 HB2 -0.02 0.12 0.18 -0.04 1.90 2.14 1rw5A18 ARG 125 HB3 -0.02 -0.05 0.02 -0.04 1.80 1.71 1rw5A18 ARG 125 HG2 -0.02 -0.03 0.02 -0.04 1.67 1.61 1rw5A18 ARG 125 HG3 -0.02 0.23 0.08 -0.04 1.67 1.92 1rw5A18 ARG 125 HD2 -0.03 -0.01 -0.04 -0.04 3.22 3.09 1rw5A18 ARG 125 HD3 -0.05 -0.01 -0.00 -0.04 3.22 3.12 1rw5A18 LEU 126 H 0.00 0.56 -0.15 -0.55 8.37 8.23 1rw5A18 LEU 126 HA 0.00 -0.02 0.36 -0.75 4.35 3.94 1rw5A18 LEU 126 HB2 0.01 0.16 0.12 -0.04 1.64 1.89 1rw5A18 LEU 126 HB3 0.02 0.03 -0.06 -0.04 1.64 1.59 1rw5A18 LEU 126 HG -0.01 -0.04 -0.01 -0.04 1.64 1.54 1rw5A18 LEU 126 HD13 0.01 0.02 -0.08 -0.04 0.93 0.84 1rw5A18 LEU 126 HD23 0.00 -0.01 0.06 -0.04 0.89 0.90 1rw5A18 LEU 127 H 0.01 0.35 -0.53 -0.55 8.37 7.66 1rw5A18 LEU 127 HA 0.03 -0.03 0.36 -0.75 4.35 3.96 1rw5A18 LEU 127 HB2 0.01 0.24 0.17 -0.04 1.64 2.01 1rw5A18 LEU 127 HB3 0.02 -0.05 0.02 -0.04 1.64 1.58 1rw5A18 LEU 127 HG 0.02 0.31 0.10 -0.04 1.64 2.02 1rw5A18 LEU 127 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.85 1rw5A18 LEU 127 HD23 0.03 -0.04 -0.04 -0.04 0.89 0.80 1rw5A18 GLU 128 H 0.01 0.42 -0.12 -0.55 8.60 8.37 1rw5A18 GLU 128 HA 0.02 0.04 0.44 -0.75 4.29 4.03 1rw5A18 GLU 128 HB2 0.01 0.02 0.12 -0.04 2.09 2.20 1rw5A18 GLU 128 HB3 0.01 0.05 0.13 -0.04 1.99 2.14 1rw5A18 GLU 128 HG2 0.01 -0.00 -0.02 -0.04 2.34 2.29 1rw5A18 GLU 128 HG3 0.01 -0.02 -0.14 -0.04 2.34 2.15 1rw5A18 GLY 129 H 0.01 0.54 -0.13 -0.55 8.43 8.30 1rw5A18 GLY 129 HA2 0.03 0.01 0.39 -0.51 4.01 3.93 1rw5A18 GLY 129 HA3 0.02 0.03 0.28 -0.51 4.01 3.83 1rw5A18 MET 130 H 0.04 0.86 -0.03 -0.55 8.47 8.79 1rw5A18 MET 130 HA 0.12 0.01 0.58 -0.75 4.52 4.48 1rw5A18 MET 130 HB2 0.09 -0.05 0.08 -0.04 2.15 2.23 1rw5A18 MET 130 HB3 0.05 0.27 0.13 -0.04 2.03 2.44 1rw5A18 MET 130 HG2 0.06 -0.04 -0.13 -0.04 2.63 2.47 1rw5A18 MET 130 HG3 0.05 0.10 -0.26 -0.04 2.56 2.41 1rw5A18 MET 130 HE3 0.05 -0.03 -0.17 -0.04 2.10 1.91 1rw5A18 GLU 131 H 0.04 0.77 -0.10 -0.55 8.60 8.76 1rw5A18 GLU 131 HA 0.04 -0.06 0.38 -0.75 4.29 3.89 1rw5A18 GLU 131 HB2 0.03 0.15 0.20 -0.04 2.09 2.44 1rw5A18 GLU 131 HB3 0.03 -0.06 0.03 -0.04 1.99 1.95 1rw5A18 GLU 131 HG2 0.04 -0.10 0.06 -0.04 2.34 2.29 1rw5A18 GLU 131 HG3 0.03 0.05 0.12 -0.04 2.34 2.50 1rw5A18 LEU 132 H 0.04 0.34 -0.61 -0.55 8.37 7.59 1rw5A18 LEU 132 HA 0.03 0.11 0.56 -0.75 4.35 4.29 1rw5A18 LEU 132 HB2 0.02 -0.05 0.04 -0.04 1.64 1.61 1rw5A18 LEU 132 HB3 0.03 0.06 0.06 -0.04 1.64 1.75 1rw5A18 LEU 132 HG 0.06 0.03 0.07 -0.04 1.64 1.76 1rw5A18 LEU 132 HD13 0.05 -0.04 -0.13 -0.04 0.93 0.76 1rw5A18 LEU 132 HD23 0.04 0.04 0.09 -0.04 0.89 1.03 1rw5A18 ILE 133 H 0.06 0.31 -0.22 -0.55 8.25 7.85 1rw5A18 ILE 133 HA -0.00 0.02 0.42 -0.75 4.18 3.86 1rw5A18 ILE 133 HB 0.10 0.23 0.29 -0.04 1.89 2.47 1rw5A18 ILE 133 HG12 0.15 -0.02 0.04 -0.04 1.49 1.62 1rw5A18 ILE 133 HG13 0.04 -0.03 0.07 -0.04 1.21 1.24 1rw5A18 ILE 133 HG23 0.00 -0.02 -0.12 -0.04 0.93 0.76 1rw5A18 ILE 133 HD13 0.26 0.00 0.10 -0.04 0.88 1.21 1rw5A18 VAL 134 H 0.05 0.41 -0.07 -0.55 8.24 8.08 1rw5A18 VAL 134 HA 0.05 -0.03 0.36 -0.75 4.13 3.76 1rw5A18 VAL 134 HB 0.05 -0.01 0.04 -0.04 2.12 2.16 1rw5A18 VAL 134 HG13 0.04 0.06 -0.10 -0.04 0.97 0.93 1rw5A18 VAL 134 HG23 0.07 -0.02 -0.06 -0.04 0.95 0.90 1rw5A18 SER 135 H 0.03 0.20 -0.60 -0.55 8.46 7.55 1rw5A18 SER 135 HA 0.03 0.17 0.35 -0.75 4.49 4.28 1rw5A18 SER 135 HB2 0.02 0.03 0.14 -0.04 3.95 4.10 1rw5A18 SER 135 HB3 0.02 -0.07 0.09 -0.04 3.93 3.92 1rw5A18 GLN 136 H -0.00 0.37 -0.37 -0.55 8.47 7.92 1rw5A18 GLN 136 HA -0.02 0.07 0.67 -0.75 4.36 4.33 1rw5A18 GLN 136 HB2 -0.04 0.02 0.20 -0.04 2.15 2.29 1rw5A18 GLN 136 HB3 -0.04 -0.09 0.03 -0.04 2.02 1.87 1rw5A18 GLN 136 HG2 0.00 0.19 -0.04 -0.04 2.40 2.50 1rw5A18 GLN 136 HG3 -0.00 -0.15 -0.03 -0.04 2.39 2.17 1rw5A18 GLN 136 HE21 0.00 0.01 -0.10 -0.04 6.97 6.84 1rw5A18 GLN 136 HE22 -0.00 -0.05 -0.02 -0.04 7.69 7.58 1rw5A18 VAL 137 H -0.06 0.86 0.14 -0.55 8.24 8.63 1rw5A18 VAL 137 HA -0.23 0.00 0.43 -0.75 4.13 3.58 1rw5A18 VAL 137 HB -0.05 -0.01 0.09 -0.04 2.12 2.11 1rw5A18 VAL 137 HG13 -0.27 -0.03 -0.04 -0.04 0.97 0.59 1rw5A18 VAL 137 HG23 -0.10 -0.02 -0.05 -0.04 0.95 0.73 1rw5A18 HIS 138 H -0.01 0.52 -0.31 -0.55 8.41 8.07 1rw5A18 HIS 138 HA -0.01 0.13 0.73 -0.75 4.63 4.72 1rw5A18 HIS 138 HB2 -0.00 -0.04 0.08 -0.04 3.26 3.26 1rw5A18 HIS 138 HB3 -0.00 0.04 0.09 -0.04 3.20 3.28 1rw5A18 HIS 138 HD2 -0.01 -0.03 0.13 -0.04 6.97 7.01 1rw5A18 HIS 138 HE1 -0.02 -0.01 -0.05 -0.04 7.75 7.63 1rw5A18 PRO 139 HA 0.03 0.22 0.43 -0.51 4.44 4.60 1rw5A18 PRO 139 HB2 0.03 -0.06 0.04 -0.04 2.28 2.24 1rw5A18 PRO 139 HB3 0.02 -0.00 0.12 -0.04 2.02 2.12 1rw5A18 PRO 139 HG2 0.03 -0.04 0.09 -0.04 2.03 2.07 1rw5A18 PRO 139 HG3 0.01 0.08 0.10 -0.04 2.03 2.17 1rw5A18 PRO 139 HD2 0.08 0.02 0.20 -0.04 3.68 3.93 1rw5A18 PRO 139 HD3 0.01 0.26 0.03 -0.04 3.65 3.90 1rw5A18 GLU 140 H 0.06 0.07 -0.29 -0.55 8.60 7.90 1rw5A18 GLU 140 HA 0.02 0.20 0.91 -0.75 4.29 4.67 1rw5A18 GLU 140 HB2 0.01 -0.05 -0.03 -0.04 2.09 1.98 1rw5A18 GLU 140 HB3 0.01 0.01 -0.04 -0.04 1.99 1.92 1rw5A18 GLU 140 HG2 0.01 0.10 -0.13 -0.04 2.34 2.28 1rw5A18 GLU 140 HG3 0.02 -0.07 -0.28 -0.04 2.34 1.97 1rw5A18 THR 141 H 0.01 0.19 0.08 -0.55 8.28 8.02 1rw5A18 THR 141 HA -0.01 0.12 0.96 -0.75 4.39 4.70 1rw5A18 THR 141 HB 0.01 0.20 0.06 -0.04 4.32 4.54 1rw5A18 THR 141 HG23 0.01 -0.06 0.04 -0.04 1.22 1.17 1rw5A18 LYS 142 H -0.05 0.13 0.13 -0.55 8.42 8.08 1rw5A18 LYS 142 HA -0.02 0.08 0.36 -0.75 4.32 3.98 1rw5A18 LYS 142 HB2 -0.05 0.02 0.13 -0.04 1.87 1.93 1rw5A18 LYS 142 HB3 -0.04 -0.08 0.09 -0.04 1.79 1.72 1rw5A18 LYS 142 HG2 -0.03 0.02 -0.09 -0.04 1.46 1.32 1rw5A18 LYS 142 HG3 -0.03 0.02 0.06 -0.04 1.46 1.47 1rw5A18 LYS 142 HD2 -0.04 -0.01 0.02 -0.04 1.69 1.62 1rw5A18 LYS 142 HD3 -0.03 -0.03 -0.03 -0.04 1.68 1.54 1rw5A18 LYS 142 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.91 1rw5A18 LYS 142 HE3 -0.02 0.02 0.01 -0.04 2.99 2.95 1rw5A18 GLU 143 H -0.02 -0.03 -0.19 -0.55 8.60 7.81 1rw5A18 GLU 143 HA -0.02 0.17 0.84 -0.75 4.29 4.53 1rw5A18 GLU 143 HB2 -0.02 -0.11 0.01 -0.04 2.09 1.93 1rw5A18 GLU 143 HB3 -0.01 0.03 -0.07 -0.04 1.99 1.90 1rw5A18 GLU 143 HG2 -0.02 0.03 0.09 -0.04 2.34 2.40 1rw5A18 GLU 143 HG3 -0.02 0.01 0.02 -0.04 2.34 2.31 1rw5A18 ASN 144 H -0.02 0.09 0.12 -0.55 8.53 8.17 1rw5A18 ASN 144 HA -0.00 0.18 0.63 -0.75 4.76 4.82 1rw5A18 ASN 144 HB2 -0.03 -0.02 -0.02 -0.04 2.88 2.76 1rw5A18 ASN 144 HB3 -0.02 0.00 0.03 -0.04 2.79 2.77 1rw5A18 ASN 144 HD21 -0.00 0.04 -0.11 -0.04 7.03 6.92 1rw5A18 ASN 144 HD22 -0.01 0.04 -0.09 -0.04 7.74 7.64 1rw5A18 GLU 145 H 0.01 0.15 0.07 -0.55 8.60 8.28 1rw5A18 GLU 145 HA 0.04 0.05 0.36 -0.75 4.29 3.98 1rw5A18 GLU 145 HB2 0.11 0.03 0.03 -0.04 2.09 2.21 1rw5A18 GLU 145 HB3 0.05 0.02 0.10 -0.04 1.99 2.12 1rw5A18 GLU 145 HG2 0.02 -0.06 0.11 -0.04 2.34 2.37 1rw5A18 GLU 145 HG3 0.09 0.02 0.09 -0.04 2.34 2.50 1rw5A18 ILE 146 H -0.02 0.38 0.33 -0.55 8.25 8.38 1rw5A18 ILE 146 HA -0.38 0.15 0.87 -0.75 4.18 4.07 1rw5A18 ILE 146 HB -0.08 -0.03 0.07 -0.04 1.89 1.81 1rw5A18 ILE 146 HG12 -0.14 0.02 -0.16 -0.04 1.49 1.18 1rw5A18 ILE 146 HG13 -0.08 -0.05 -0.58 -0.04 1.21 0.46 1rw5A18 ILE 146 HG23 -0.19 0.01 -0.09 -0.04 0.93 0.62 1rw5A18 ILE 146 HD13 -0.06 -0.04 -0.02 -0.04 0.88 0.72 1rw5A18 TYR 147 H -1.06 0.18 0.15 -0.55 8.29 7.01 1rw5A18 TYR 147 HA -0.03 0.15 0.86 -0.75 4.56 4.79 1rw5A18 TYR 147 HB2 -0.07 0.04 0.11 -0.04 3.06 3.10 1rw5A18 TYR 147 HB3 -0.04 0.06 0.01 -0.04 2.98 2.97 1rw5A18 TYR 147 HD2 -0.02 0.17 -0.27 -0.04 7.15 6.99 1rw5A18 TYR 147 HE2 -0.00 -0.01 -0.02 -0.04 6.85 6.77 1rw5A18 PRO 148 HA 0.01 0.07 0.36 -0.51 4.44 4.37 1rw5A18 PRO 148 HB2 0.05 -0.06 -0.20 -0.04 2.28 2.03 1rw5A18 PRO 148 HB3 0.02 0.11 0.03 -0.04 2.02 2.14 1rw5A18 PRO 148 HG2 -0.03 -0.11 -0.28 -0.04 2.03 1.56 1rw5A18 PRO 148 HG3 0.02 0.09 -0.03 -0.04 2.03 2.08 1rw5A18 PRO 148 HD2 0.04 0.11 0.16 -0.04 3.68 3.95 1rw5A18 PRO 148 HD3 0.07 0.17 0.18 -0.04 3.65 4.04 1rw5A18 VAL 149 H -0.01 0.12 0.13 -0.55 8.24 7.93 1rw5A18 VAL 149 HA 0.15 0.18 0.77 -0.75 4.13 4.47 1rw5A18 VAL 149 HB -0.03 -0.04 0.15 -0.04 2.12 2.16 1rw5A18 VAL 149 HG13 0.03 0.00 -0.14 -0.04 0.97 0.83 1rw5A18 VAL 149 HG23 0.00 0.03 -0.02 -0.04 0.95 0.92 1rw5A18 TRP 150 H 0.28 0.25 0.10 -0.55 7.97 8.05 1rw5A18 TRP 150 HA 0.12 -0.02 0.43 -0.75 4.62 4.39 1rw5A18 TRP 150 HB2 -0.04 0.10 0.15 -0.04 3.23 3.40 1rw5A18 TRP 150 HB3 0.01 0.03 0.23 -0.04 3.23 3.45 1rw5A18 TRP 150 HD1 -0.03 -0.03 0.00 -0.04 7.22 7.13 1rw5A18 TRP 150 HE1 0.07 -0.03 -0.03 -0.04 10.20 10.16 1rw5A18 TRP 150 HE3 0.01 0.02 0.01 -0.04 7.59 7.58 1rw5A18 TRP 150 HZ2 0.06 -0.01 -0.04 -0.04 7.44 7.41 1rw5A18 TRP 150 HZ3 -0.69 0.01 -0.05 -0.04 7.13 6.36 1rw5A18 TRP 150 HH2 -0.47 -0.03 -0.03 -0.04 7.19 6.62 1rw5A18 SER 151 H -0.11 0.41 0.27 -0.55 8.46 8.49 1rw5A18 SER 151 HA -0.24 0.20 0.69 -0.75 4.49 4.39 1rw5A18 SER 151 HB2 -0.13 0.00 0.12 -0.04 3.95 3.90 1rw5A18 SER 151 HB3 -0.12 -0.01 -0.02 -0.04 3.93 3.74 1rw5A18 GLY 152 H -0.47 -0.05 -0.31 -0.55 8.43 7.05 1rw5A18 GLY 152 HA2 -0.12 0.11 0.40 -0.51 4.01 3.89 1rw5A18 GLY 152 HA3 -0.14 -0.07 0.29 -0.51 4.01 3.58 1rw5A18 LEU 153 H -0.11 0.06 0.07 -0.55 8.37 7.84 1rw5A18 LEU 153 HA -0.07 -0.02 0.33 -0.75 4.35 3.83 1rw5A18 LEU 153 HB2 -0.80 0.23 -0.34 -0.04 1.64 0.69 1rw5A18 LEU 153 HB3 -0.20 -0.10 0.10 -0.04 1.64 1.40 1rw5A18 LEU 153 HG 0.42 0.01 -0.06 -0.04 1.64 1.97 1rw5A18 LEU 153 HD13 0.18 0.00 0.00 -0.04 0.93 1.07 1rw5A18 LEU 153 HD23 0.22 -0.03 -0.08 -0.04 0.89 0.96 1rw5A18 PRO 154 HA -0.10 0.14 0.26 -0.51 4.44 4.23 1rw5A18 PRO 154 HB2 -0.04 -0.01 -0.03 -0.04 2.28 2.16 1rw5A18 PRO 154 HB3 -0.04 0.05 0.06 -0.04 2.02 2.04 1rw5A18 PRO 154 HG2 -0.03 0.02 0.03 -0.04 2.03 2.01 1rw5A18 PRO 154 HG3 -0.05 0.07 0.03 -0.04 2.03 2.04 1rw5A18 PRO 154 HD2 -0.05 0.08 0.12 -0.04 3.68 3.79 1rw5A18 PRO 154 HD3 -0.07 0.00 0.08 -0.04 3.65 3.62 1rw5A18 SER 155 H -0.05 0.03 -0.61 -0.55 8.46 7.28 1rw5A18 SER 155 HA -0.04 0.11 0.43 -0.75 4.49 4.24 1rw5A18 SER 155 HB2 -0.02 0.32 -0.04 -0.04 3.95 4.16 1rw5A18 SER 155 HB3 -0.01 -0.09 -0.04 -0.04 3.93 3.75 1rw5A18 LEU 156 H 0.00 0.27 0.08 -0.55 8.37 8.17 1rw5A18 LEU 156 HA 0.08 0.09 0.39 -0.75 4.35 4.15 1rw5A18 LEU 156 HB2 0.09 -0.01 0.12 -0.04 1.64 1.80 1rw5A18 LEU 156 HB3 0.13 0.07 -0.04 -0.04 1.64 1.76 1rw5A18 LEU 156 HG 0.22 0.03 0.01 -0.04 1.64 1.86 1rw5A18 LEU 156 HD13 0.08 0.00 -0.05 -0.04 0.93 0.92 1rw5A18 LEU 156 HD23 0.22 0.01 0.00 -0.04 0.89 1.08 1rw5A18 GLN 157 H 0.04 0.02 -0.28 -0.55 8.47 7.70 1rw5A18 GLN 157 HA 0.05 0.08 0.27 -0.75 4.36 4.01 1rw5A18 GLN 157 HB2 0.02 -0.03 -0.03 -0.04 2.15 2.06 1rw5A18 GLN 157 HB3 0.03 0.01 -0.01 -0.04 2.02 2.01 1rw5A18 GLN 157 HG2 0.04 0.05 0.01 -0.04 2.40 2.46 1rw5A18 GLN 157 HG3 0.04 -0.07 0.03 -0.04 2.39 2.35 1rw5A18 GLN 157 HE21 0.04 0.01 -0.00 -0.04 6.97 6.97 1rw5A18 GLN 157 HE22 0.03 0.01 -0.00 -0.04 7.69 7.69 1rw5A18 MET 158 H 0.02 0.20 -0.68 -0.55 8.47 7.46 1rw5A18 MET 158 HA 0.01 -0.09 0.33 -0.75 4.52 4.02 1rw5A18 MET 158 HB2 -0.00 -0.03 0.10 -0.04 2.15 2.18 1rw5A18 MET 158 HB3 0.00 0.16 0.15 -0.04 2.03 2.30 1rw5A18 MET 158 HG2 0.00 -0.22 -0.17 -0.04 2.63 2.20 1rw5A18 MET 158 HG3 0.00 -0.00 0.03 -0.04 2.56 2.54 1rw5A18 MET 158 HE3 -0.04 0.00 -0.28 -0.04 2.10 1.74 1rw5A18 ALA 159 H 0.02 0.09 0.23 -0.55 8.40 8.19 1rw5A18 ALA 159 HA 0.05 0.25 0.74 -0.75 4.34 4.62 1rw5A18 ALA 159 HB3 0.04 0.01 0.15 -0.04 1.41 1.57 1rw5A18 ASP 160 H 0.02 0.08 -0.32 -0.55 8.40 7.63 1rw5A18 ASP 160 HA 0.02 0.12 0.58 -0.75 4.63 4.60 1rw5A18 ASP 160 HB2 0.01 0.10 0.11 -0.04 2.71 2.89 1rw5A18 ASP 160 HB3 0.01 -0.08 0.15 -0.04 2.70 2.74 1rw5A18 GLU 161 H 0.04 0.24 0.25 -0.55 8.60 8.58 1rw5A18 GLU 161 HA 0.12 0.11 0.35 -0.75 4.29 4.12 1rw5A18 GLU 161 HB2 0.10 0.08 0.17 -0.04 2.09 2.41 1rw5A18 GLU 161 HB3 0.03 -0.04 0.13 -0.04 1.99 2.07 1rw5A18 GLU 161 HG2 0.16 0.00 -0.12 -0.04 2.34 2.34 1rw5A18 GLU 161 HG3 0.37 0.01 0.07 -0.04 2.34 2.75 1rw5A18 GLU 162 H -0.02 0.06 -0.15 -0.55 8.60 7.96 1rw5A18 GLU 162 HA -0.12 0.14 0.44 -0.75 4.29 4.00 1rw5A18 GLU 162 HB2 -0.07 -0.08 0.08 -0.04 2.09 1.98 1rw5A18 GLU 162 HB3 -0.21 0.07 -0.00 -0.04 1.99 1.81 1rw5A18 GLU 162 HG2 -0.39 0.07 0.02 -0.04 2.34 1.99 1rw5A18 GLU 162 HG3 -0.13 -0.07 0.06 -0.04 2.34 2.16 1rw5A18 SER 163 H 0.02 0.02 -0.20 -0.55 8.46 7.75 1rw5A18 SER 163 HA 0.08 0.10 0.49 -0.75 4.49 4.40 1rw5A18 SER 163 HB2 0.01 0.01 0.07 -0.04 3.95 4.00 1rw5A18 SER 163 HB3 0.01 0.03 0.02 -0.04 3.93 3.96 1rw5A18 ARG 164 H 0.01 0.74 -0.06 -0.55 8.46 8.60 1rw5A18 ARG 164 HA -0.17 0.01 0.34 -0.75 4.34 3.76 1rw5A18 ARG 164 HB2 -0.03 0.09 -0.04 -0.04 1.90 1.88 1rw5A18 ARG 164 HB3 -0.00 0.01 -0.02 -0.04 1.80 1.74 1rw5A18 ARG 164 HG2 -0.02 0.02 -0.09 -0.04 1.67 1.54 1rw5A18 ARG 164 HG3 -0.69 -0.12 -0.14 -0.04 1.67 0.68 1rw5A18 ARG 164 HD2 -0.27 -0.11 0.01 -0.04 3.22 2.81 1rw5A18 ARG 164 HD3 -0.11 -0.01 0.05 -0.04 3.22 3.11 1rw5A18 LEU 165 H 0.11 0.42 -0.49 -0.55 8.37 7.86 1rw5A18 LEU 165 HA 0.31 -0.01 0.35 -0.75 4.35 4.25 1rw5A18 LEU 165 HB2 0.41 0.23 0.17 -0.04 1.64 2.41 1rw5A18 LEU 165 HB3 0.36 -0.05 -0.04 -0.04 1.64 1.88 1rw5A18 LEU 165 HG 0.54 -0.10 -0.05 -0.04 1.64 2.00 1rw5A18 LEU 165 HD13 0.29 -0.04 0.03 -0.04 0.93 1.18 1rw5A18 LEU 165 HD23 0.43 0.04 -0.08 -0.04 0.89 1.24 1rw5A18 SER 166 H 0.11 0.39 -0.27 -0.55 8.46 8.14 1rw5A18 SER 166 HA 0.06 -0.01 0.44 -0.75 4.49 4.23 1rw5A18 SER 166 HB2 0.06 0.04 0.18 -0.04 3.95 4.19 1rw5A18 SER 166 HB3 0.02 0.14 0.15 -0.04 3.93 4.21 1rw5A18 ALA 167 H -0.11 0.41 -0.31 -0.55 8.40 7.84 1rw5A18 ALA 167 HA -0.01 -0.09 0.40 -0.75 4.34 3.89 1rw5A18 ALA 167 HB3 -0.39 -0.02 0.11 -0.04 1.41 1.07 1rw5A18 TYR 168 H -0.31 0.46 -0.21 -0.55 8.29 7.68 1rw5A18 TYR 168 HA -0.11 0.09 0.89 -0.75 4.56 4.68 1rw5A18 TYR 168 HB2 -0.74 0.07 0.05 -0.04 3.06 2.40 1rw5A18 TYR 168 HB3 -0.52 -0.05 0.09 -0.04 2.98 2.46 1rw5A18 TYR 168 HD2 -0.43 0.04 -0.30 -0.04 7.15 6.42 1rw5A18 TYR 168 HE2 0.01 -0.00 -0.10 -0.04 6.85 6.71 1rw5A18 TYR 169 H 0.16 0.82 0.14 -0.55 8.29 8.85 1rw5A18 TYR 169 HA -0.02 0.02 0.45 -0.75 4.56 4.25 1rw5A18 TYR 169 HB2 0.11 0.07 0.07 -0.04 3.06 3.26 1rw5A18 TYR 169 HB3 -0.02 -0.03 0.15 -0.04 2.98 3.04 1rw5A18 TYR 169 HD2 0.13 -0.04 -0.06 -0.04 7.15 7.13 1rw5A18 TYR 169 HE2 0.04 0.00 0.06 -0.04 6.85 6.91 1rw5A18 ASN 170 H 0.12 0.54 -0.12 -0.55 8.53 8.52 1rw5A18 ASN 170 HA 0.02 0.04 0.41 -0.75 4.76 4.49 1rw5A18 ASN 170 HB2 0.09 0.05 0.12 -0.04 2.88 3.09 1rw5A18 ASN 170 HB3 0.09 0.08 0.06 -0.04 2.79 2.98 1rw5A18 ASN 170 HD21 0.07 0.06 0.02 -0.04 7.03 7.14 1rw5A18 ASN 170 HD22 0.06 -0.16 0.03 -0.04 7.74 7.63 1rw5A18 LEU 171 H 0.05 0.21 -0.37 -0.55 8.37 7.72 1rw5A18 LEU 171 HA 0.16 0.01 0.50 -0.75 4.35 4.27 1rw5A18 LEU 171 HB2 0.06 -0.01 0.26 -0.04 1.64 1.91 1rw5A18 LEU 171 HB3 0.09 -0.01 0.01 -0.04 1.64 1.69 1rw5A18 LEU 171 HG 0.24 0.02 0.14 -0.04 1.64 2.00 1rw5A18 LEU 171 HD13 0.40 -0.02 0.08 -0.04 0.93 1.35 1rw5A18 LEU 171 HD23 0.61 -0.03 0.00 -0.04 0.89 1.43 1rw5A18 LEU 172 H -0.21 0.60 0.16 -0.55 8.37 8.37 1rw5A18 LEU 172 HA -0.37 -0.01 0.38 -0.75 4.35 3.60 1rw5A18 LEU 172 HB2 -0.72 0.08 0.12 -0.04 1.64 1.08 1rw5A18 LEU 172 HB3 -0.24 -0.04 0.08 -0.04 1.64 1.39 1rw5A18 LEU 172 HG -0.21 0.07 0.19 -0.04 1.64 1.64 1rw5A18 LEU 172 HD13 -0.11 -0.00 -0.02 -0.04 0.93 0.75 1rw5A18 LEU 172 HD23 -0.21 -0.02 -0.03 -0.04 0.89 0.59 1rw5A18 HIS 173 H -0.67 0.43 -0.33 -0.55 8.41 7.29 1rw5A18 HIS 173 HA -0.71 0.03 0.49 -0.75 4.63 3.68 1rw5A18 HIS 173 HB2 -1.09 0.03 0.20 -0.04 3.26 2.35 1rw5A18 HIS 173 HB3 -0.47 0.02 0.20 -0.04 3.20 2.92 1rw5A18 HIS 173 HD2 -0.02 -0.02 0.05 -0.04 6.97 6.93 1rw5A18 HIS 173 HE1 -0.01 -0.07 -0.07 -0.04 7.75 7.55 1rw5A18 CYS 174 H -0.16 0.45 -0.13 -0.55 8.50 8.10 1rw5A18 CYS 174 HA -0.06 0.00 0.41 -0.75 4.58 4.18 1rw5A18 CYS 174 HB2 0.13 0.21 0.27 -0.04 2.97 3.53 1rw5A18 CYS 174 HB3 0.42 -0.14 0.05 -0.04 2.97 3.27 1rw5A18 LEU 175 H -0.61 0.80 -0.24 -0.55 8.37 7.78 1rw5A18 LEU 175 HA -1.43 -0.03 0.36 -0.75 4.35 2.49 1rw5A18 LEU 175 HB2 -0.79 0.15 0.03 -0.04 1.64 0.98 1rw5A18 LEU 175 HB3 -0.49 0.09 0.06 -0.04 1.64 1.26 1rw5A18 LEU 175 HG -0.88 -0.03 -0.02 -0.04 1.64 0.68 1rw5A18 LEU 175 HD13 -0.29 -0.01 -0.06 -0.04 0.93 0.52 1rw5A18 LEU 175 HD23 -0.53 -0.01 -0.02 -0.04 0.89 0.29 1rw5A18 ARG 176 H -0.40 0.53 -0.28 -0.55 8.46 7.75 1rw5A18 ARG 176 HA -0.15 -0.01 0.35 -0.75 4.34 3.78 1rw5A18 ARG 176 HB2 -0.19 0.19 0.11 -0.04 1.90 1.98 1rw5A18 ARG 176 HB3 -0.27 -0.02 0.20 -0.04 1.80 1.67 1rw5A18 ARG 176 HG2 -0.01 -0.05 -0.14 -0.04 1.67 1.42 1rw5A18 ARG 176 HG3 -0.13 -0.02 -0.15 -0.04 1.67 1.33 1rw5A18 ARG 176 HD2 0.06 0.07 0.06 -0.04 3.22 3.36 1rw5A18 ARG 176 HD3 -0.05 -0.02 0.01 -0.04 3.22 3.12 1rw5A18 ARG 177 H -0.30 0.50 0.06 -0.55 8.46 8.17 1rw5A18 ARG 177 HA -0.05 0.01 0.38 -0.75 4.34 3.92 1rw5A18 ARG 177 HB2 -0.20 0.03 0.12 -0.04 1.90 1.81 1rw5A18 ARG 177 HB3 -0.10 0.03 0.10 -0.04 1.80 1.79 1rw5A18 ARG 177 HG2 0.01 -0.03 -0.18 -0.04 1.67 1.42 1rw5A18 ARG 177 HG3 -0.01 -0.03 0.04 -0.04 1.67 1.63 1rw5A18 ARG 177 HD2 0.03 0.00 -0.01 -0.04 3.22 3.20 1rw5A18 ARG 177 HD3 0.05 0.03 -0.04 -0.04 3.22 3.22 1rw5A18 ASP 178 H -0.12 0.64 -0.24 -0.55 8.40 8.14 1rw5A18 ASP 178 HA 0.07 -0.03 0.43 -0.75 4.63 4.35 1rw5A18 ASP 178 HB2 -0.14 0.18 0.12 -0.04 2.71 2.83 1rw5A18 ASP 178 HB3 0.38 -0.07 -0.01 -0.04 2.70 2.95 1rw5A18 SER 179 H -0.16 0.64 -0.24 -0.55 8.46 8.16 1rw5A18 SER 179 HA -0.05 -0.04 0.41 -0.75 4.49 4.05 1rw5A18 SER 179 HB2 -0.17 0.08 0.13 -0.04 3.95 3.95 1rw5A18 SER 179 HB3 -0.01 0.10 0.15 -0.04 3.93 4.13 1rw5A18 HIS 180 H 0.01 0.49 -0.35 -0.55 8.41 8.02 1rw5A18 HIS 180 HA -0.29 0.04 0.52 -0.75 4.63 4.15 1rw5A18 HIS 180 HB2 -0.36 0.01 0.08 -0.04 3.26 2.95 1rw5A18 HIS 180 HB3 -0.17 0.14 0.14 -0.04 3.20 3.27 1rw5A18 HIS 180 HD2 -0.14 0.01 -0.10 -0.04 6.97 6.70 1rw5A18 HIS 180 HE1 -0.15 0.01 -0.02 -0.04 7.75 7.55 1rw5A18 LYS 181 H -0.07 0.54 -0.08 -0.55 8.42 8.25 1rw5A18 LYS 181 HA -0.47 -0.01 0.40 -0.75 4.32 3.48 1rw5A18 LYS 181 HB2 -0.01 0.11 0.20 -0.04 1.87 2.13 1rw5A18 LYS 181 HB3 -0.08 -0.04 -0.02 -0.04 1.79 1.61 1rw5A18 LYS 181 HG2 -0.05 -0.05 0.00 -0.04 1.46 1.32 1rw5A18 LYS 181 HG3 -0.02 0.20 0.07 -0.04 1.46 1.67 1rw5A18 LYS 181 HD2 0.07 -0.00 -0.08 -0.04 1.69 1.63 1rw5A18 LYS 181 HD3 0.07 -0.04 -0.15 -0.04 1.68 1.52 1rw5A18 LYS 181 HE2 0.15 -0.01 -0.05 -0.04 2.99 3.04 1rw5A18 LYS 181 HE3 0.16 -0.02 -0.06 -0.04 2.99 3.03 1rw5A18 ILE 182 H -0.08 0.62 -0.12 -0.55 8.25 8.12 1rw5A18 ILE 182 HA 0.14 -0.01 0.38 -0.75 4.18 3.94 1rw5A18 ILE 182 HB -0.00 0.12 0.09 -0.04 1.89 2.05 1rw5A18 ILE 182 HG12 0.14 -0.07 0.02 -0.04 1.49 1.53 1rw5A18 ILE 182 HG13 0.09 0.29 0.08 -0.04 1.21 1.63 1rw5A18 ILE 182 HG23 0.07 -0.02 0.04 -0.04 0.93 0.98 1rw5A18 ILE 182 HD13 0.13 -0.02 -0.10 -0.04 0.88 0.85 1rw5A18 ASP 183 H -0.18 0.38 -0.41 -0.55 8.40 7.64 1rw5A18 ASP 183 HA -0.10 -0.00 0.44 -0.75 4.63 4.22 1rw5A18 ASP 183 HB2 -0.08 0.17 0.04 -0.04 2.71 2.79 1rw5A18 ASP 183 HB3 -0.29 0.08 0.15 -0.04 2.70 2.59 1rw5A18 ASN 184 H -0.55 0.76 -0.12 -0.55 8.53 8.09 1rw5A18 ASN 184 HA -0.33 -0.02 0.42 -0.75 4.76 4.07 1rw5A18 ASN 184 HB2 -0.73 0.09 0.12 -0.04 2.88 2.31 1rw5A18 ASN 184 HB3 -0.79 0.08 0.14 -0.04 2.79 2.19 1rw5A18 ASN 184 HD21 -0.23 0.02 -0.03 -0.04 7.03 6.75 1rw5A18 ASN 184 HD22 -0.07 -0.07 -0.02 -0.04 7.74 7.54 1rw5A18 TYR 185 H -0.67 0.56 -0.18 -0.55 8.29 7.46 1rw5A18 TYR 185 HA -0.34 -0.02 0.44 -0.75 4.56 3.89 1rw5A18 TYR 185 HB2 -0.20 0.13 0.15 -0.04 3.06 3.10 1rw5A18 TYR 185 HB3 -0.49 -0.00 0.09 -0.04 2.98 2.54 1rw5A18 TYR 185 HD2 -0.43 -0.04 -0.02 -0.04 7.15 6.62 1rw5A18 TYR 185 HE2 -0.11 -0.06 -0.13 -0.04 6.85 6.51 1rw5A18 LEU 186 H -0.01 0.42 -0.21 -0.55 8.37 8.03 1rw5A18 LEU 186 HA 0.22 -0.01 0.38 -0.75 4.35 4.18 1rw5A18 LEU 186 HB2 -0.05 0.21 0.19 -0.04 1.64 1.95 1rw5A18 LEU 186 HB3 -0.10 -0.09 0.02 -0.04 1.64 1.43 1rw5A18 LEU 186 HG 0.04 0.14 0.11 -0.04 1.64 1.89 1rw5A18 LEU 186 HD13 -0.06 -0.03 -0.08 -0.04 0.93 0.72 1rw5A18 LEU 186 HD23 0.17 -0.03 -0.04 -0.04 0.89 0.96 1rw5A18 LYS 187 H -0.03 0.42 -0.31 -0.55 8.42 7.94 1rw5A18 LYS 187 HA 0.04 0.01 0.39 -0.75 4.32 4.00 1rw5A18 LYS 187 HB2 -0.04 0.17 0.20 -0.04 1.87 2.16 1rw5A18 LYS 187 HB3 -0.00 -0.02 0.05 -0.04 1.79 1.77 1rw5A18 LYS 187 HG2 -0.04 -0.05 0.04 -0.04 1.46 1.37 1rw5A18 LYS 187 HG3 -0.08 0.26 0.11 -0.04 1.46 1.71 1rw5A18 LYS 187 HD2 -0.09 -0.03 0.03 -0.04 1.69 1.56 1rw5A18 LYS 187 HD3 -0.03 -0.02 0.02 -0.04 1.68 1.61 1rw5A18 LYS 187 HE2 -0.05 -0.03 -0.01 -0.04 2.99 2.85 1rw5A18 LYS 187 HE3 -0.07 0.06 -0.05 -0.04 2.99 2.90 1rw5A18 LEU 188 H 0.07 0.45 -0.12 -0.55 8.37 8.22 1rw5A18 LEU 188 HA 0.12 -0.02 0.49 -0.75 4.35 4.19 1rw5A18 LEU 188 HB2 0.34 0.07 0.16 -0.04 1.64 2.17 1rw5A18 LEU 188 HB3 0.32 -0.00 0.03 -0.04 1.64 1.95 1rw5A18 LEU 188 HG 0.07 0.28 0.12 -0.04 1.64 2.06 1rw5A18 LEU 188 HD13 0.27 -0.01 -0.04 -0.04 0.93 1.11 1rw5A18 LEU 188 HD23 0.09 -0.03 -0.04 -0.04 0.89 0.87 1rw5A18 LEU 189 H 0.20 0.93 0.07 -0.55 8.37 9.03 1rw5A18 LEU 189 HA 0.16 0.01 0.39 -0.75 4.35 4.15 1rw5A18 LEU 189 HB2 0.21 0.08 0.06 -0.04 1.64 1.96 1rw5A18 LEU 189 HB3 0.26 0.03 0.03 -0.04 1.64 1.92 1rw5A18 LEU 189 HG -0.10 -0.10 -0.01 -0.04 1.64 1.39 1rw5A18 LEU 189 HD13 0.15 -0.00 -0.04 -0.04 0.93 1.00 1rw5A18 LEU 189 HD23 0.08 0.01 -0.08 -0.04 0.89 0.85 1rw5A18 LYS 190 H 0.23 0.57 -0.54 -0.55 8.42 8.13 1rw5A18 LYS 190 HA 0.35 -0.05 0.33 -0.75 4.32 4.20 1rw5A18 LYS 190 HB2 0.19 0.29 0.21 -0.04 1.87 2.52 1rw5A18 LYS 190 HB3 0.12 -0.03 -0.01 -0.04 1.79 1.83 1rw5A18 LYS 190 HG2 0.31 -0.01 -0.01 -0.04 1.46 1.72 1rw5A18 LYS 190 HG3 0.11 -0.02 -0.03 -0.04 1.46 1.48 1rw5A18 LYS 190 HD2 0.13 -0.06 -0.21 -0.04 1.69 1.51 1rw5A18 LYS 190 HD3 0.32 -0.05 0.07 -0.04 1.68 1.98 1rw5A18 LYS 190 HE2 0.26 -0.01 -0.04 -0.04 2.99 3.16 1rw5A18 LYS 190 HE3 0.12 0.02 -0.03 -0.04 2.99 3.06 1rw5A18 CYS 191 H 0.08 0.42 -0.22 -0.55 8.50 8.22 1rw5A18 CYS 191 HA 0.02 -0.08 0.57 -0.75 4.58 4.33 1rw5A18 CYS 191 HB2 0.04 0.09 0.11 -0.04 2.97 3.17 1rw5A18 CYS 191 HB3 0.03 0.04 0.17 -0.04 2.97 3.18 1rw5A18 ARG 192 H -0.02 0.33 -0.32 -0.55 8.46 7.90 1rw5A18 ARG 192 HA -0.11 0.12 0.76 -0.75 4.34 4.35 1rw5A18 ARG 192 HB2 -0.02 0.01 0.07 -0.04 1.90 1.92 1rw5A18 ARG 192 HB3 -0.05 0.03 0.11 -0.04 1.80 1.86 1rw5A18 ARG 192 HG2 -0.10 0.00 -0.07 -0.04 1.67 1.47 1rw5A18 ARG 192 HG3 -0.04 -0.02 0.09 -0.04 1.67 1.66 1rw5A18 ARG 192 HD2 -0.04 0.02 0.02 -0.04 3.22 3.19 1rw5A18 ARG 192 HD3 -0.03 -0.03 -0.03 -0.04 3.22 3.10 1rw5A18 ILE 193 H -0.21 0.87 0.14 -0.55 8.25 8.50 1rw5A18 ILE 193 HA -0.31 0.07 0.49 -0.75 4.18 3.68 1rw5A18 ILE 193 HB -0.56 -0.02 0.04 -0.04 1.89 1.31 1rw5A18 ILE 193 HG12 -0.48 -0.04 -0.14 -0.04 1.49 0.78 1rw5A18 ILE 193 HG13 -0.37 0.02 0.07 -0.04 1.21 0.88 1rw5A18 ILE 193 HG23 -0.82 -0.01 -0.06 -0.04 0.93 -0.00 1rw5A18 ILE 193 HD13 -1.10 -0.01 -0.04 -0.04 0.88 -0.31 1rw5A18 ILE 194 H -0.24 0.30 -0.25 -0.55 8.25 7.51 1rw5A18 ILE 194 HA -0.15 0.18 0.80 -0.75 4.18 4.25 1rw5A18 ILE 194 HB -0.00 0.08 0.01 -0.04 1.89 1.93 1rw5A18 ILE 194 HG12 0.01 -0.10 -0.04 -0.04 1.49 1.32 1rw5A18 ILE 194 HG13 -0.16 0.09 -0.73 -0.04 1.21 0.38 1rw5A18 ILE 194 HG23 0.04 -0.03 0.03 -0.04 0.93 0.93 1rw5A18 ILE 194 HD13 0.21 -0.01 -0.05 -0.04 0.88 0.98 1rw5A18 HIS 195 H -0.38 0.11 -0.29 -0.55 8.41 7.30 1rw5A18 HIS 195 HA -0.00 0.22 0.45 -0.75 4.63 4.54 1rw5A18 HIS 195 HB2 -0.00 0.14 0.25 -0.04 3.26 3.60 1rw5A18 HIS 195 HB3 -0.00 -0.08 0.19 -0.04 3.20 3.26 1rw5A18 HIS 195 HD2 -0.02 0.01 -0.26 -0.04 6.97 6.65 1rw5A18 HIS 195 HE1 -0.03 -0.02 0.01 -0.04 7.75 7.66 1rw5A18 ASN 196 H 0.01 0.12 0.07 -0.55 8.53 8.18 1rw5A18 ASN 196 HA 0.05 0.21 0.87 -0.75 4.76 5.14 1rw5A18 ASN 196 HB2 0.05 0.08 -0.14 -0.04 2.88 2.83 1rw5A18 ASN 196 HB3 0.05 -0.07 -0.10 -0.04 2.79 2.62 1rw5A18 ASN 196 HD21 0.05 0.01 -0.06 -0.04 7.03 6.99 1rw5A18 ASN 196 HD22 0.03 0.01 -0.05 -0.04 7.74 7.69 1rw5A18 ASN 197 H 0.03 0.18 0.07 -0.55 8.53 8.27 1rw5A18 ASN 197 HA 0.03 0.20 0.73 -0.75 4.76 4.97 1rw5A18 ASN 197 HB2 0.02 -0.02 0.15 -0.04 2.88 3.00 1rw5A18 ASN 197 HB3 0.02 0.04 0.21 -0.04 2.79 3.02 1rw5A18 ASN 197 HD21 0.02 -0.02 0.03 -0.04 7.03 7.02 1rw5A18 ASN 197 HD22 0.02 0.02 -0.01 -0.04 7.74 7.73 1rw5A18 ASN 198 H 0.04 0.19 -0.67 -0.55 8.53 7.54 1rw5A18 ASN 198 HA 0.02 0.13 0.54 -0.75 4.76 4.70 1rw5A18 ASN 198 HB2 0.03 -0.06 -0.03 -0.04 2.88 2.78 1rw5A18 ASN 198 HB3 0.04 0.05 -0.04 -0.04 2.79 2.80 1rw5A18 ASN 198 HD21 0.02 -0.01 -0.01 -0.04 7.03 6.99 1rw5A18 ASN 198 HD22 -0.00 -0.01 0.01 -0.04 7.74 7.70 1rw5A18 CYS 199 H 0.03 0.10 -0.61 -0.55 8.50 7.48 1rw5A18 CYS 199 HA 0.03 0.17 0.46 -0.75 4.58 4.49 1rw5A18 CYS 199 HB2 0.05 -0.06 -0.08 -0.04 2.97 2.85 1rw5A18 CYS 199 HB3 0.05 0.25 -0.30 -0.04 2.97 2.92