============================================================================= 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 3.063 -16.254 -1.110 -99.200 -91.000 HIS 27 0.900 2.936 -5.486 8.925 -99.200 -91.000 TYR 28 0.840 7.760 -0.292 4.030 -99.200 -91.000 HIS 30 0.900 -1.692 -2.609 8.749 -99.200 -91.000 PHE 37 1.000 -6.624 7.817 8.947 -99.200 -91.000 PHE 40 1.000 -5.319 14.501 6.748 -99.200 -91.000 TYR 44 0.840 -3.457 18.930 8.657 -99.200 -91.000 HIS 46 0.900 -6.240 15.226 19.146 -99.200 -91.000 PHE 50 1.000 -15.428 16.550 9.495 -99.200 -91.000 HIS 59 0.900 -14.380 4.689 -3.406 -99.200 -91.000 PHE 80 1.000 -8.601 -15.258 -0.343 -99.200 -91.000 TRP 91 1.040 -6.526 1.243 -1.257 -99.200 -91.000 TRP6 91 1.020 -7.851 3.117 -0.583 -99.200 -91.000 TYR 96 0.840 -1.075 11.755 -9.473 -99.200 -91.000 HIS 97 0.900 -6.004 12.677 -7.673 -99.200 -91.000 HIS 138 0.900 -6.473 -21.365 -11.829 -99.200 -91.000 TYR 147 0.840 -9.013 -0.335 -11.883 -99.200 -91.000 TRP 150 1.040 -11.610 8.750 -5.513 -99.200 -91.000 TRP6 150 1.020 -9.468 9.612 -6.145 -99.200 -91.000 TYR 168 0.840 -6.856 14.858 1.327 -99.200 -91.000 TYR 169 0.840 -11.482 10.063 9.591 -99.200 -91.000 HIS 173 0.900 -10.597 4.508 9.420 -99.200 -91.000 HIS 180 0.900 -4.313 -6.647 8.915 -99.200 -91.000 TYR 185 0.840 -7.905 -10.852 1.172 -99.200 -91.000 HIS 195 0.900 5.224 -24.470 5.900 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rw5A16 LEU 1 HA 0.00 -0.04 0.20 -0.75 4.35 3.76 1rw5A16 LEU 1 HB2 0.00 -0.04 0.07 -0.04 1.64 1.63 1rw5A16 LEU 1 HB3 0.00 -0.03 0.14 -0.04 1.64 1.71 1rw5A16 LEU 1 HG 0.00 -0.03 0.03 -0.04 1.64 1.60 1rw5A16 LEU 1 HD13 0.00 -0.02 0.01 -0.04 0.93 0.88 1rw5A16 LEU 1 HD23 0.00 0.01 -0.10 -0.04 0.89 0.75 1rw5A16 PRO 2 HA 0.00 0.03 0.37 -0.51 4.44 4.34 1rw5A16 PRO 2 HB2 0.00 0.04 -0.12 -0.04 2.28 2.16 1rw5A16 PRO 2 HB3 0.00 0.01 0.08 -0.04 2.02 2.07 1rw5A16 PRO 2 HG2 0.00 -0.01 0.01 -0.04 2.03 1.99 1rw5A16 PRO 2 HG3 0.00 0.01 0.05 -0.04 2.03 2.05 1rw5A16 PRO 2 HD2 0.00 0.06 0.17 -0.04 3.68 3.86 1rw5A16 PRO 2 HD3 0.00 0.16 0.13 -0.04 3.65 3.90 1rw5A16 ILE 3 H 0.00 0.12 0.13 -0.55 8.25 7.95 1rw5A16 ILE 3 HA 0.00 0.16 0.87 -0.75 4.18 4.45 1rw5A16 ILE 3 HB 0.00 -0.02 0.11 -0.04 1.89 1.94 1rw5A16 ILE 3 HG12 0.00 -0.01 -0.01 -0.04 1.49 1.43 1rw5A16 ILE 3 HG13 0.00 0.12 -0.27 -0.04 1.21 1.03 1rw5A16 ILE 3 HG23 0.00 -0.03 0.01 -0.04 0.93 0.87 1rw5A16 ILE 3 HD13 0.00 -0.01 0.02 -0.04 0.88 0.85 1rw5A16 CYS 4 H 0.00 0.11 0.14 -0.55 8.50 8.20 1rw5A16 CYS 4 HA 0.00 -0.06 0.38 -0.75 4.58 4.15 1rw5A16 CYS 4 HB2 0.00 0.17 -0.16 -0.04 2.97 2.95 1rw5A16 CYS 4 HB3 0.00 0.00 0.15 -0.04 2.97 3.08 1rw5A16 PRO 5 HA 0.00 0.02 0.25 -0.51 4.44 4.20 1rw5A16 PRO 5 HB2 0.00 0.14 -0.06 -0.04 2.28 2.31 1rw5A16 PRO 5 HB3 0.00 0.02 0.01 -0.04 2.02 2.01 1rw5A16 PRO 5 HG2 0.00 0.01 -0.00 -0.04 2.03 2.00 1rw5A16 PRO 5 HG3 0.00 0.07 -0.00 -0.04 2.03 2.06 1rw5A16 PRO 5 HD2 0.00 -0.01 0.16 -0.04 3.68 3.80 1rw5A16 PRO 5 HD3 0.00 0.18 -0.12 -0.04 3.65 3.67 1rw5A16 GLY 6 H 0.00 0.06 0.13 -0.55 8.43 8.08 1rw5A16 GLY 6 HA2 0.00 0.08 0.37 -0.51 4.01 3.95 1rw5A16 GLY 6 HA3 0.00 0.01 0.32 -0.51 4.01 3.84 1rw5A16 GLY 7 H 0.00 0.15 0.06 -0.55 8.43 8.09 1rw5A16 GLY 7 HA2 0.00 -0.02 0.30 -0.51 4.01 3.78 1rw5A16 GLY 7 HA3 0.00 0.19 0.69 -0.51 4.01 4.38 1rw5A16 ALA 8 H 0.00 0.35 -0.46 -0.55 8.40 7.75 1rw5A16 ALA 8 HA 0.00 0.05 0.54 -0.75 4.34 4.19 1rw5A16 ALA 8 HB3 0.00 0.06 -0.16 -0.04 1.41 1.28 1rw5A16 ALA 9 H 0.00 0.23 0.14 -0.55 8.40 8.23 1rw5A16 ALA 9 HA 0.00 0.03 0.32 -0.75 4.34 3.94 1rw5A16 ALA 9 HB3 0.01 -0.00 0.08 -0.04 1.41 1.45 1rw5A16 ARG 10 H 0.01 0.07 -0.27 -0.55 8.46 7.71 1rw5A16 ARG 10 HA 0.01 0.16 0.83 -0.75 4.34 4.58 1rw5A16 ARG 10 HB2 0.01 0.00 -0.09 -0.04 1.90 1.77 1rw5A16 ARG 10 HB3 0.01 -0.05 0.09 -0.04 1.80 1.81 1rw5A16 ARG 10 HG2 0.01 0.03 0.01 -0.04 1.67 1.68 1rw5A16 ARG 10 HG3 0.01 -0.03 -0.03 -0.04 1.67 1.59 1rw5A16 ARG 10 HD2 0.01 -0.08 -0.11 -0.04 3.22 2.99 1rw5A16 ARG 10 HD3 0.01 0.21 -0.58 -0.04 3.22 2.81 1rw5A16 CYS 11 H 0.01 0.14 -0.01 -0.55 8.50 8.09 1rw5A16 CYS 11 HA 0.01 0.19 0.80 -0.75 4.58 4.83 1rw5A16 CYS 11 HB2 0.00 -0.10 0.16 -0.04 2.97 2.98 1rw5A16 CYS 11 HB3 0.01 0.12 -0.05 -0.04 2.97 3.00 1rw5A16 GLN 12 H 0.01 0.08 0.13 -0.55 8.47 8.14 1rw5A16 GLN 12 HA 0.01 0.08 0.47 -0.75 4.36 4.16 1rw5A16 GLN 12 HB2 0.01 -0.04 0.20 -0.04 2.15 2.27 1rw5A16 GLN 12 HB3 0.01 0.02 0.01 -0.04 2.02 2.02 1rw5A16 GLN 12 HG2 0.00 0.05 0.03 -0.04 2.40 2.44 1rw5A16 GLN 12 HG3 0.00 -0.04 0.10 -0.04 2.39 2.41 1rw5A16 GLN 12 HE21 0.00 0.01 0.02 -0.04 6.97 6.96 1rw5A16 GLN 12 HE22 0.00 0.02 0.02 -0.04 7.69 7.69 1rw5A16 VAL 13 H 0.01 0.25 0.25 -0.55 8.24 8.20 1rw5A16 VAL 13 HA 0.02 0.12 0.90 -0.75 4.13 4.41 1rw5A16 VAL 13 HB 0.02 0.03 0.05 -0.04 2.12 2.18 1rw5A16 VAL 13 HG13 0.03 -0.01 0.02 -0.04 0.97 0.97 1rw5A16 VAL 13 HG23 0.01 0.04 -0.37 -0.04 0.95 0.59 1rw5A16 THR 14 H 0.02 0.12 0.15 -0.55 8.28 8.02 1rw5A16 THR 14 HA 0.02 0.25 0.77 -0.75 4.39 4.67 1rw5A16 THR 14 HB 0.01 0.05 0.11 -0.04 4.32 4.46 1rw5A16 THR 14 HG23 0.01 0.04 -0.06 -0.04 1.22 1.17 1rw5A16 LEU 15 H 0.02 0.25 0.18 -0.55 8.37 8.27 1rw5A16 LEU 15 HA 0.06 0.10 0.41 -0.75 4.35 4.16 1rw5A16 LEU 15 HB2 0.01 0.08 0.14 -0.04 1.64 1.82 1rw5A16 LEU 15 HB3 -0.01 0.04 0.08 -0.04 1.64 1.72 1rw5A16 LEU 15 HG 0.04 -0.05 0.08 -0.04 1.64 1.68 1rw5A16 LEU 15 HD13 -0.01 0.03 0.01 -0.04 0.93 0.92 1rw5A16 LEU 15 HD23 -0.08 0.00 -0.17 -0.04 0.89 0.60 1rw5A16 ARG 16 H 0.03 0.09 -0.18 -0.55 8.46 7.84 1rw5A16 ARG 16 HA 0.09 0.14 0.44 -0.75 4.34 4.26 1rw5A16 ARG 16 HB2 0.05 0.04 0.12 -0.04 1.90 2.07 1rw5A16 ARG 16 HB3 0.00 0.09 0.07 -0.04 1.80 1.92 1rw5A16 ARG 16 HG2 0.02 -0.15 -0.04 -0.04 1.67 1.46 1rw5A16 ARG 16 HG3 0.04 0.02 -0.28 -0.04 1.67 1.40 1rw5A16 ARG 16 HD2 0.01 0.04 -0.00 -0.04 3.22 3.23 1rw5A16 ARG 16 HD3 -0.00 0.04 0.02 -0.04 3.22 3.24 1rw5A16 ASP 17 H 0.07 0.35 -0.73 -0.55 8.40 7.54 1rw5A16 ASP 17 HA 0.06 0.22 0.78 -0.75 4.63 4.94 1rw5A16 ASP 17 HB2 0.04 0.07 0.24 -0.04 2.71 3.01 1rw5A16 ASP 17 HB3 0.03 0.06 0.04 -0.04 2.70 2.79 1rw5A16 LEU 18 H 0.06 0.33 0.12 -0.55 8.37 8.34 1rw5A16 LEU 18 HA 0.03 0.05 0.41 -0.75 4.35 4.09 1rw5A16 LEU 18 HB2 0.06 0.08 0.14 -0.04 1.64 1.88 1rw5A16 LEU 18 HB3 0.05 0.03 0.04 -0.04 1.64 1.72 1rw5A16 LEU 18 HG 0.03 0.07 0.01 -0.04 1.64 1.72 1rw5A16 LEU 18 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 1rw5A16 LEU 18 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 1rw5A16 PHE 19 H 0.20 0.25 -0.37 -0.55 8.34 7.87 1rw5A16 PHE 19 HA 0.03 0.04 0.36 -0.75 4.62 4.30 1rw5A16 PHE 19 HB2 0.03 0.07 0.12 -0.04 3.15 3.33 1rw5A16 PHE 19 HB3 0.03 0.02 0.08 -0.04 3.06 3.14 1rw5A16 PHE 19 HD2 0.04 0.01 -0.14 -0.04 7.28 7.15 1rw5A16 PHE 19 HE2 0.06 -0.02 -0.06 -0.04 7.38 7.31 1rw5A16 PHE 19 HZ 0.06 0.11 -0.08 -0.04 7.32 7.36 1rw5A16 ASP 20 H 0.17 0.25 -0.47 -0.55 8.40 7.80 1rw5A16 ASP 20 HA -0.07 0.03 0.35 -0.75 4.63 4.18 1rw5A16 ASP 20 HB2 0.12 0.12 0.12 -0.04 2.71 3.03 1rw5A16 ASP 20 HB3 0.04 0.11 0.09 -0.04 2.70 2.90 1rw5A16 ARG 21 H -0.02 0.31 -0.38 -0.55 8.46 7.82 1rw5A16 ARG 21 HA -0.04 0.04 0.50 -0.75 4.34 4.08 1rw5A16 ARG 21 HB2 -0.02 0.09 0.17 -0.04 1.90 2.11 1rw5A16 ARG 21 HB3 -0.03 -0.04 0.03 -0.04 1.80 1.72 1rw5A16 ARG 21 HG2 -0.01 -0.01 -0.01 -0.04 1.67 1.59 1rw5A16 ARG 21 HG3 0.00 0.12 0.00 -0.04 1.67 1.75 1rw5A16 ARG 21 HD2 -0.00 -0.02 -0.03 -0.04 3.22 3.12 1rw5A16 ARG 21 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.14 1rw5A16 ALA 22 H -0.11 0.82 -0.02 -0.55 8.40 8.54 1rw5A16 ALA 22 HA -0.06 -0.03 0.43 -0.75 4.34 3.92 1rw5A16 ALA 22 HB3 -0.09 0.00 0.02 -0.04 1.41 1.31 1rw5A16 VAL 23 H -0.40 0.65 -0.28 -0.55 8.24 7.66 1rw5A16 VAL 23 HA -0.23 0.00 0.43 -0.75 4.13 3.58 1rw5A16 VAL 23 HB -0.27 0.12 0.11 -0.04 2.12 2.04 1rw5A16 VAL 23 HG13 -0.09 -0.01 -0.12 -0.04 0.97 0.72 1rw5A16 VAL 23 HG23 -1.14 -0.01 -0.07 -0.04 0.95 -0.31 1rw5A16 VAL 24 H -0.10 0.39 -0.21 -0.55 8.24 7.76 1rw5A16 VAL 24 HA 0.01 0.09 0.65 -0.75 4.13 4.12 1rw5A16 VAL 24 HB 0.02 -0.06 0.07 -0.04 2.12 2.12 1rw5A16 VAL 24 HG13 -0.03 0.04 0.01 -0.04 0.97 0.96 1rw5A16 VAL 24 HG23 -0.02 0.03 0.08 -0.04 0.95 0.99 1rw5A16 LEU 25 H -0.04 0.71 -0.04 -0.55 8.37 8.46 1rw5A16 LEU 25 HA 0.03 -0.02 0.43 -0.75 4.35 4.04 1rw5A16 LEU 25 HB2 -0.03 0.15 0.09 -0.04 1.64 1.81 1rw5A16 LEU 25 HB3 -0.01 0.04 0.11 -0.04 1.64 1.74 1rw5A16 LEU 25 HG 0.02 -0.06 -0.02 -0.04 1.64 1.54 1rw5A16 LEU 25 HD13 -0.07 -0.01 0.03 -0.04 0.93 0.84 1rw5A16 LEU 25 HD23 -0.01 0.00 -0.07 -0.04 0.89 0.77 1rw5A16 SER 26 H 0.00 0.44 -0.43 -0.55 8.46 7.91 1rw5A16 SER 26 HA 0.04 0.00 0.38 -0.75 4.49 4.15 1rw5A16 SER 26 HB2 -0.01 0.13 0.07 -0.04 3.95 4.10 1rw5A16 SER 26 HB3 -0.01 -0.06 -0.06 -0.04 3.93 3.76 1rw5A16 HIS 27 H 0.13 0.33 -0.40 -0.55 8.41 7.93 1rw5A16 HIS 27 HA 0.05 0.04 0.47 -0.75 4.63 4.45 1rw5A16 HIS 27 HB2 0.00 0.05 0.13 -0.04 3.26 3.41 1rw5A16 HIS 27 HB3 0.05 0.15 0.13 -0.04 3.20 3.49 1rw5A16 HIS 27 HD2 0.06 0.02 -0.09 -0.04 6.97 6.90 1rw5A16 HIS 27 HE1 0.14 -0.00 -0.01 -0.04 7.75 7.83 1rw5A16 TYR 28 H 0.20 0.40 -0.22 -0.55 8.29 8.12 1rw5A16 TYR 28 HA -0.07 0.01 0.40 -0.75 4.56 4.15 1rw5A16 TYR 28 HB2 0.01 0.04 0.15 -0.04 3.06 3.22 1rw5A16 TYR 28 HB3 -0.02 0.11 0.16 -0.04 2.98 3.19 1rw5A16 TYR 28 HD2 -0.01 0.02 -0.07 -0.04 7.15 7.04 1rw5A16 TYR 28 HE2 -0.02 0.01 -0.04 -0.04 6.85 6.76 1rw5A16 ILE 29 H 0.11 0.45 -0.17 -0.55 8.25 8.08 1rw5A16 ILE 29 HA -0.06 -0.02 0.40 -0.75 4.18 3.75 1rw5A16 ILE 29 HB 0.01 0.18 0.08 -0.04 1.89 2.12 1rw5A16 ILE 29 HG12 0.05 -0.02 -0.06 -0.04 1.49 1.42 1rw5A16 ILE 29 HG13 0.13 -0.06 0.03 -0.04 1.21 1.27 1rw5A16 ILE 29 HG23 -0.06 -0.02 0.04 -0.04 0.93 0.85 1rw5A16 ILE 29 HD13 0.05 0.02 -0.04 -0.04 0.88 0.87 1rw5A16 HIS 30 H -0.02 0.32 -0.54 -0.55 8.41 7.62 1rw5A16 HIS 30 HA -0.15 0.02 0.38 -0.75 4.63 4.13 1rw5A16 HIS 30 HB2 -0.05 0.10 0.04 -0.04 3.26 3.31 1rw5A16 HIS 30 HB3 -0.36 0.19 0.18 -0.04 3.20 3.16 1rw5A16 HIS 30 HD2 -0.03 0.13 0.01 -0.04 6.97 7.04 1rw5A16 HIS 30 HE1 -0.11 -0.01 -0.05 -0.04 7.75 7.54 1rw5A16 ASN 31 H -0.34 0.57 -0.12 -0.55 8.53 8.10 1rw5A16 ASN 31 HA -0.35 -0.01 0.44 -0.75 4.76 4.08 1rw5A16 ASN 31 HB2 -0.48 0.17 0.20 -0.04 2.88 2.74 1rw5A16 ASN 31 HB3 -0.28 -0.07 0.05 -0.04 2.79 2.45 1rw5A16 ASN 31 HD21 -0.16 -0.02 0.01 -0.04 7.03 6.82 1rw5A16 ASN 31 HD22 -0.03 -0.02 -0.04 -0.04 7.74 7.61 1rw5A16 LEU 32 H -0.35 0.58 -0.13 -0.55 8.37 7.92 1rw5A16 LEU 32 HA -0.22 -0.03 0.43 -0.75 4.35 3.77 1rw5A16 LEU 32 HB2 -0.17 0.09 0.21 -0.04 1.64 1.74 1rw5A16 LEU 32 HB3 -0.13 -0.01 0.06 -0.04 1.64 1.51 1rw5A16 LEU 32 HG -0.47 0.29 -0.01 -0.04 1.64 1.40 1rw5A16 LEU 32 HD13 0.07 -0.01 -0.15 -0.04 0.93 0.80 1rw5A16 LEU 32 HD23 -0.32 -0.03 -0.02 -0.04 0.89 0.48 1rw5A16 SER 33 H -0.22 0.86 -0.01 -0.55 8.46 8.55 1rw5A16 SER 33 HA -0.19 -0.06 0.35 -0.75 4.49 3.84 1rw5A16 SER 33 HB2 -0.27 0.03 0.02 -0.04 3.95 3.69 1rw5A16 SER 33 HB3 -0.26 0.09 0.07 -0.04 3.93 3.78 1rw5A16 SER 34 H -0.33 0.62 -0.34 -0.55 8.46 7.87 1rw5A16 SER 34 HA -0.19 -0.00 0.47 -0.75 4.49 4.02 1rw5A16 SER 34 HB2 -0.60 0.11 0.12 -0.04 3.95 3.54 1rw5A16 SER 34 HB3 -0.30 -0.00 0.23 -0.04 3.93 3.82 1rw5A16 GLU 35 H -0.19 0.83 0.14 -0.55 8.60 8.83 1rw5A16 GLU 35 HA -0.11 0.01 0.48 -0.75 4.29 3.92 1rw5A16 GLU 35 HB2 -0.13 0.08 0.15 -0.04 2.09 2.15 1rw5A16 GLU 35 HB3 -0.09 -0.05 0.02 -0.04 1.99 1.83 1rw5A16 GLU 35 HG2 -0.10 -0.03 0.02 -0.04 2.34 2.19 1rw5A16 GLU 35 HG3 -0.15 0.07 0.11 -0.04 2.34 2.33 1rw5A16 MET 36 H -0.11 0.77 0.03 -0.55 8.47 8.61 1rw5A16 MET 36 HA -0.03 -0.04 0.40 -0.75 4.52 4.10 1rw5A16 MET 36 HB2 -0.08 0.04 0.09 -0.04 2.15 2.16 1rw5A16 MET 36 HB3 -0.06 0.00 0.03 -0.04 2.03 1.95 1rw5A16 MET 36 HG2 -0.01 -0.05 0.09 -0.04 2.63 2.62 1rw5A16 MET 36 HG3 -0.05 -0.09 -0.17 -0.04 2.56 2.21 1rw5A16 MET 36 HE3 -0.10 0.00 -0.13 -0.04 2.10 1.83 1rw5A16 PHE 37 H 0.04 0.51 -0.29 -0.55 8.34 8.05 1rw5A16 PHE 37 HA -0.02 -0.05 0.45 -0.75 4.62 4.24 1rw5A16 PHE 37 HB2 -0.17 0.00 0.09 -0.04 3.15 3.03 1rw5A16 PHE 37 HB3 -0.17 0.23 0.19 -0.04 3.06 3.27 1rw5A16 PHE 37 HD2 -0.12 0.01 0.02 -0.04 7.28 7.15 1rw5A16 PHE 37 HE2 -0.02 -0.02 -0.01 -0.04 7.38 7.30 1rw5A16 PHE 37 HZ -0.67 0.02 0.00 -0.04 7.32 6.63 1rw5A16 SER 38 H -0.11 0.65 -0.13 -0.55 8.46 8.32 1rw5A16 SER 38 HA -0.44 -0.03 0.38 -0.75 4.49 3.65 1rw5A16 SER 38 HB2 -0.18 0.13 0.16 -0.04 3.95 4.02 1rw5A16 SER 38 HB3 -0.13 0.02 0.17 -0.04 3.93 3.95 1rw5A16 GLU 39 H -0.07 0.77 -0.21 -0.55 8.60 8.55 1rw5A16 GLU 39 HA -0.09 0.02 0.36 -0.75 4.29 3.82 1rw5A16 GLU 39 HB2 -0.01 0.13 0.11 -0.04 2.09 2.28 1rw5A16 GLU 39 HB3 -0.05 -0.10 -0.03 -0.04 1.99 1.77 1rw5A16 GLU 39 HG2 -0.06 -0.05 -0.00 -0.04 2.34 2.19 1rw5A16 GLU 39 HG3 -0.06 0.22 0.05 -0.04 2.34 2.51 1rw5A16 PHE 40 H 0.10 0.40 -0.35 -0.55 8.34 7.95 1rw5A16 PHE 40 HA -0.17 -0.01 0.52 -0.75 4.62 4.21 1rw5A16 PHE 40 HB2 0.08 0.05 0.12 -0.04 3.15 3.36 1rw5A16 PHE 40 HB3 0.20 0.10 0.19 -0.04 3.06 3.51 1rw5A16 PHE 40 HD2 0.28 0.05 -0.16 -0.04 7.28 7.41 1rw5A16 PHE 40 HE2 0.49 0.02 -0.05 -0.04 7.38 7.80 1rw5A16 PHE 40 HZ 0.50 0.00 -0.08 -0.04 7.32 7.70 1rw5A16 ASP 41 H -0.06 1.01 0.12 -0.55 8.40 8.92 1rw5A16 ASP 41 HA 0.21 -0.08 0.30 -0.75 4.63 4.30 1rw5A16 ASP 41 HB2 -1.24 0.01 0.03 -0.04 2.71 1.47 1rw5A16 ASP 41 HB3 -0.46 0.06 0.04 -0.04 2.70 2.30 1rw5A16 LYS 42 H -0.14 0.60 -0.46 -0.55 8.42 7.86 1rw5A16 LYS 42 HA 0.06 0.07 0.60 -0.75 4.32 4.29 1rw5A16 LYS 42 HB2 -0.09 0.26 0.09 -0.04 1.87 2.09 1rw5A16 LYS 42 HB3 -0.07 -0.03 0.00 -0.04 1.79 1.65 1rw5A16 LYS 42 HG2 -0.00 -0.04 0.01 -0.04 1.46 1.39 1rw5A16 LYS 42 HG3 0.16 -0.03 0.10 -0.04 1.46 1.65 1rw5A16 LYS 42 HD2 0.04 -0.03 -0.02 -0.04 1.69 1.64 1rw5A16 LYS 42 HD3 0.03 0.07 -0.15 -0.04 1.68 1.59 1rw5A16 LYS 42 HE2 -0.14 -0.03 -0.12 -0.04 2.99 2.65 1rw5A16 LYS 42 HE3 -0.09 0.00 -0.02 -0.04 2.99 2.84 1rw5A16 ARG 43 H -0.30 0.40 -0.38 -0.55 8.46 7.64 1rw5A16 ARG 43 HA -0.21 0.18 0.88 -0.75 4.34 4.44 1rw5A16 ARG 43 HB2 -0.88 0.03 0.30 -0.04 1.90 1.30 1rw5A16 ARG 43 HB3 -0.91 -0.06 0.03 -0.04 1.80 0.83 1rw5A16 ARG 43 HG2 -0.21 -0.04 0.03 -0.04 1.67 1.42 1rw5A16 ARG 43 HG3 -0.24 0.19 0.02 -0.04 1.67 1.60 1rw5A16 ARG 43 HD2 -0.31 -0.04 -0.03 -0.04 3.22 2.80 1rw5A16 ARG 43 HD3 -0.22 0.01 0.02 -0.04 3.22 2.99 1rw5A16 TYR 44 H -0.87 0.31 0.19 -0.55 8.29 7.37 1rw5A16 TYR 44 HA -0.08 0.18 0.73 -0.75 4.56 4.64 1rw5A16 TYR 44 HB2 -0.36 0.00 0.02 -0.04 3.06 2.68 1rw5A16 TYR 44 HB3 -0.08 -0.02 0.09 -0.04 2.98 2.93 1rw5A16 TYR 44 HD2 -0.47 0.05 -0.11 -0.04 7.15 6.57 1rw5A16 TYR 44 HE2 0.03 0.03 -0.06 -0.04 6.85 6.81 1rw5A16 THR 45 H -0.10 0.28 -0.11 -0.55 8.28 7.80 1rw5A16 THR 45 HA 0.12 0.09 0.88 -0.75 4.39 4.72 1rw5A16 THR 45 HB 0.09 -0.09 0.10 -0.04 4.32 4.38 1rw5A16 THR 45 HG23 0.30 0.02 -0.18 -0.04 1.22 1.32 1rw5A16 HIS 46 H 0.09 0.13 -0.55 -0.55 8.41 7.54 1rw5A16 HIS 46 HA -0.03 0.15 0.45 -0.75 4.63 4.45 1rw5A16 HIS 46 HB2 -0.06 0.29 0.04 -0.04 3.26 3.50 1rw5A16 HIS 46 HB3 -0.02 -0.07 -0.03 -0.04 3.20 3.04 1rw5A16 HIS 46 HD2 -0.04 -0.01 0.07 -0.04 6.97 6.94 1rw5A16 HIS 46 HE1 -0.01 -0.03 -0.06 -0.04 7.75 7.60 1rw5A16 GLY 47 H 0.08 0.08 -0.38 -0.55 8.43 7.66 1rw5A16 GLY 47 HA2 -0.12 0.16 0.57 -0.51 4.01 4.11 1rw5A16 GLY 47 HA3 -0.05 0.04 0.26 -0.51 4.01 3.74 1rw5A16 ARG 48 H 0.04 0.24 -0.20 -0.55 8.46 7.99 1rw5A16 ARG 48 HA 0.09 0.11 0.40 -0.75 4.34 4.18 1rw5A16 ARG 48 HB2 0.18 0.07 0.19 -0.04 1.90 2.29 1rw5A16 ARG 48 HB3 0.34 -0.14 0.03 -0.04 1.80 1.98 1rw5A16 ARG 48 HG2 0.25 -0.03 0.01 -0.04 1.67 1.86 1rw5A16 ARG 48 HG3 0.09 0.00 0.11 -0.04 1.67 1.83 1rw5A16 ARG 48 HD2 0.14 0.28 0.17 -0.04 3.22 3.78 1rw5A16 ARG 48 HD3 0.03 -0.09 0.04 -0.04 3.22 3.15 1rw5A16 GLY 49 H 0.03 0.10 -0.32 -0.55 8.43 7.69 1rw5A16 GLY 49 HA2 0.02 0.05 0.29 -0.51 4.01 3.86 1rw5A16 GLY 49 HA3 0.06 0.23 0.71 -0.51 4.01 4.50 1rw5A16 PHE 50 H 0.39 0.11 -0.58 -0.55 8.34 7.70 1rw5A16 PHE 50 HA -0.04 0.21 0.66 -0.75 4.62 4.70 1rw5A16 PHE 50 HB2 -0.03 0.01 0.09 -0.04 3.15 3.18 1rw5A16 PHE 50 HB3 -0.03 0.03 -0.01 -0.04 3.06 3.01 1rw5A16 PHE 50 HD2 -0.04 -0.04 -0.06 -0.04 7.28 7.09 1rw5A16 PHE 50 HE2 -0.03 -0.02 -0.05 -0.04 7.38 7.25 1rw5A16 PHE 50 HZ -0.00 -0.00 0.01 -0.04 7.32 7.28 1rw5A16 ILE 51 H -0.20 0.02 -0.43 -0.55 8.25 7.09 1rw5A16 ILE 51 HA -0.80 0.19 0.87 -0.75 4.18 3.69 1rw5A16 ILE 51 HB -1.27 0.06 -0.07 -0.04 1.89 0.57 1rw5A16 ILE 51 HG12 -0.17 -0.28 0.00 -0.04 1.49 1.00 1rw5A16 ILE 51 HG13 -0.21 0.06 -0.14 -0.04 1.21 0.88 1rw5A16 ILE 51 HG23 -0.95 0.01 -0.20 -0.04 0.93 -0.26 1rw5A16 ILE 51 HD13 -0.12 -0.01 0.01 -0.04 0.88 0.71 1rw5A16 THR 52 H -0.27 0.21 0.05 -0.55 8.28 7.72 1rw5A16 THR 52 HA -0.03 0.17 0.88 -0.75 4.39 4.65 1rw5A16 THR 52 HB -0.04 0.06 -0.01 -0.04 4.32 4.30 1rw5A16 THR 52 HG23 -0.01 0.00 0.02 -0.04 1.22 1.20 1rw5A16 LYS 53 H 0.07 0.17 0.09 -0.55 8.42 8.20 1rw5A16 LYS 53 HA 0.27 0.08 0.37 -0.75 4.32 4.28 1rw5A16 LYS 53 HB2 0.14 0.03 0.11 -0.04 1.87 2.11 1rw5A16 LYS 53 HB3 0.09 -0.04 0.09 -0.04 1.79 1.90 1rw5A16 LYS 53 HG2 0.26 -0.00 -0.13 -0.04 1.46 1.55 1rw5A16 LYS 53 HG3 0.33 0.01 0.05 -0.04 1.46 1.81 1rw5A16 LYS 53 HD2 0.08 0.02 0.01 -0.04 1.69 1.76 1rw5A16 LYS 53 HD3 0.08 -0.01 -0.03 -0.04 1.68 1.68 1rw5A16 LYS 53 HE2 0.12 -0.01 -0.01 -0.04 2.99 3.06 1rw5A16 LYS 53 HE3 0.05 0.01 -0.00 -0.04 2.99 3.01 1rw5A16 ALA 54 H 0.03 0.01 -0.19 -0.55 8.40 7.70 1rw5A16 ALA 54 HA -0.00 0.11 0.62 -0.75 4.34 4.31 1rw5A16 ALA 54 HB3 0.01 -0.01 0.04 -0.04 1.41 1.42 1rw5A16 ILE 55 H -0.13 0.25 0.22 -0.55 8.25 8.04 1rw5A16 ILE 55 HA -0.04 0.16 0.92 -0.75 4.18 4.47 1rw5A16 ILE 55 HB -0.16 0.04 0.12 -0.04 1.89 1.86 1rw5A16 ILE 55 HG12 0.01 0.03 -0.20 -0.04 1.49 1.28 1rw5A16 ILE 55 HG13 -0.28 0.17 -0.26 -0.04 1.21 0.79 1rw5A16 ILE 55 HG23 -0.02 -0.03 0.03 -0.04 0.93 0.87 1rw5A16 ILE 55 HD13 -0.03 -0.02 -0.04 -0.04 0.88 0.75 1rw5A16 ASN 56 H -0.02 0.18 0.08 -0.55 8.53 8.22 1rw5A16 ASN 56 HA -0.00 0.21 0.72 -0.75 4.76 4.93 1rw5A16 ASN 56 HB2 -0.00 0.00 0.03 -0.04 2.88 2.86 1rw5A16 ASN 56 HB3 -0.00 -0.01 0.11 -0.04 2.79 2.85 1rw5A16 ASN 56 HD21 0.00 -0.01 0.02 -0.04 7.03 7.00 1rw5A16 ASN 56 HD22 0.01 0.01 0.02 -0.04 7.74 7.74 1rw5A16 SER 57 H -0.03 0.13 -0.54 -0.55 8.46 7.47 1rw5A16 SER 57 HA -0.04 0.19 0.91 -0.75 4.49 4.79 1rw5A16 SER 57 HB2 -0.01 -0.01 -0.05 -0.04 3.95 3.85 1rw5A16 SER 57 HB3 -0.02 0.01 0.06 -0.04 3.93 3.94 1rw5A16 CYS 58 H -0.15 0.24 0.08 -0.55 8.50 8.12 1rw5A16 CYS 58 HA -0.14 0.03 0.43 -0.75 4.58 4.16 1rw5A16 CYS 58 HB2 0.00 0.18 -0.50 -0.04 2.97 2.62 1rw5A16 CYS 58 HB3 -0.00 -0.12 -0.08 -0.04 2.97 2.72 1rw5A16 HIS 59 H -0.27 0.19 0.18 -0.55 8.41 7.97 1rw5A16 HIS 59 HA -0.05 0.19 0.79 -0.75 4.63 4.80 1rw5A16 HIS 59 HB2 -0.36 0.04 0.16 -0.04 3.26 3.06 1rw5A16 HIS 59 HB3 -0.15 -0.03 0.19 -0.04 3.20 3.16 1rw5A16 HIS 59 HD2 0.01 0.06 0.02 -0.04 6.97 7.02 1rw5A16 HIS 59 HE1 0.29 0.03 -0.00 -0.04 7.75 8.03 1rw5A16 THR 60 H -0.12 0.07 0.08 -0.55 8.28 7.76 1rw5A16 THR 60 HA -0.07 0.14 0.48 -0.75 4.39 4.19 1rw5A16 THR 60 HB 0.01 0.04 0.06 -0.04 4.32 4.39 1rw5A16 THR 60 HG23 -0.31 0.03 0.07 -0.04 1.22 0.97 1rw5A16 SER 61 H -0.00 0.01 -0.59 -0.55 8.46 7.33 1rw5A16 SER 61 HA 0.03 0.07 0.28 -0.75 4.49 4.12 1rw5A16 SER 61 HB2 0.02 0.05 -0.02 -0.04 3.95 3.96 1rw5A16 SER 61 HB3 0.02 -0.07 -0.04 -0.04 3.93 3.80 1rw5A16 SER 62 H 0.01 0.20 -0.55 -0.55 8.46 7.57 1rw5A16 SER 62 HA 0.01 0.02 0.34 -0.75 4.49 4.10 1rw5A16 SER 62 HB2 0.01 -0.04 0.05 -0.04 3.95 3.93 1rw5A16 SER 62 HB3 0.02 -0.05 0.13 -0.04 3.93 3.99 1rw5A16 LEU 63 H -0.00 0.31 -0.46 -0.55 8.37 7.67 1rw5A16 LEU 63 HA -0.02 0.01 0.32 -0.75 4.35 3.91 1rw5A16 LEU 63 HB2 -0.00 0.21 0.10 -0.04 1.64 1.91 1rw5A16 LEU 63 HB3 -0.03 -0.13 0.04 -0.04 1.64 1.48 1rw5A16 LEU 63 HG -0.02 -0.03 0.04 -0.04 1.64 1.58 1rw5A16 LEU 63 HD13 -0.03 -0.01 0.02 -0.04 0.93 0.87 1rw5A16 LEU 63 HD23 -0.02 0.01 0.02 -0.04 0.89 0.86 1rw5A16 ALA 64 H -0.02 0.07 0.06 -0.55 8.40 7.96 1rw5A16 ALA 64 HA 0.01 0.26 0.65 -0.75 4.34 4.50 1rw5A16 ALA 64 HB3 -0.00 -0.02 0.11 -0.04 1.41 1.46 1rw5A16 THR 65 H -0.00 0.22 -0.74 -0.55 8.28 7.21 1rw5A16 THR 65 HA -0.11 -0.01 0.30 -0.75 4.39 3.81 1rw5A16 THR 65 HB 0.12 0.04 -0.04 -0.04 4.32 4.40 1rw5A16 THR 65 HG23 -0.06 -0.03 -0.07 -0.04 1.22 1.02 1rw5A16 PRO 66 HA 0.11 0.04 0.32 -0.51 4.44 4.41 1rw5A16 PRO 66 HB2 0.21 0.06 -0.09 -0.04 2.28 2.42 1rw5A16 PRO 66 HB3 0.27 0.02 -0.07 -0.04 2.02 2.21 1rw5A16 PRO 66 HG2 0.37 0.03 -0.01 -0.04 2.03 2.38 1rw5A16 PRO 66 HG3 0.53 0.02 0.04 -0.04 2.03 2.58 1rw5A16 PRO 66 HD2 -0.11 0.08 0.15 -0.04 3.68 3.75 1rw5A16 PRO 66 HD3 0.03 0.13 0.13 -0.04 3.65 3.89 1rw5A16 GLU 67 H 0.07 0.10 0.15 -0.55 8.60 8.37 1rw5A16 GLU 67 HA 0.06 0.16 0.39 -0.75 4.29 4.14 1rw5A16 GLU 67 HB2 0.04 0.07 0.12 -0.04 2.09 2.29 1rw5A16 GLU 67 HB3 0.05 -0.12 0.09 -0.04 1.99 1.97 1rw5A16 GLU 67 HG2 0.04 -0.03 -0.10 -0.04 2.34 2.20 1rw5A16 GLU 67 HG3 0.04 0.06 0.06 -0.04 2.34 2.45 1rw5A16 ASP 68 H 0.08 0.01 -0.11 -0.55 8.40 7.84 1rw5A16 ASP 68 HA 0.06 0.28 0.56 -0.75 4.63 4.78 1rw5A16 ASP 68 HB2 0.04 -0.08 0.16 -0.04 2.71 2.79 1rw5A16 ASP 68 HB3 0.04 0.22 -0.14 -0.04 2.70 2.78 1rw5A16 LYS 69 H 0.06 0.25 0.13 -0.55 8.42 8.30 1rw5A16 LYS 69 HA 0.11 0.12 0.40 -0.75 4.32 4.20 1rw5A16 LYS 69 HB2 0.05 0.05 0.04 -0.04 1.87 1.98 1rw5A16 LYS 69 HB3 0.05 0.07 0.11 -0.04 1.79 1.99 1rw5A16 LYS 69 HG2 0.04 -0.27 0.15 -0.04 1.46 1.34 1rw5A16 LYS 69 HG3 0.03 0.07 -0.05 -0.04 1.46 1.47 1rw5A16 LYS 69 HD2 0.03 0.05 0.04 -0.04 1.69 1.77 1rw5A16 LYS 69 HD3 0.03 -0.00 0.07 -0.04 1.68 1.74 1rw5A16 LYS 69 HE2 0.02 -0.00 0.01 -0.04 2.99 2.98 1rw5A16 LYS 69 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98 1rw5A16 GLU 70 H 0.05 0.07 -0.22 -0.55 8.60 7.95 1rw5A16 GLU 70 HA 0.03 0.14 0.41 -0.75 4.29 4.12 1rw5A16 GLU 70 HB2 0.03 -0.06 0.04 -0.04 2.09 2.06 1rw5A16 GLU 70 HB3 0.02 0.09 -0.01 -0.04 1.99 2.05 1rw5A16 GLU 70 HG2 0.02 0.07 0.01 -0.04 2.34 2.40 1rw5A16 GLU 70 HG3 0.03 -0.09 0.04 -0.04 2.34 2.28 1rw5A16 GLN 71 H 0.06 0.05 -0.27 -0.55 8.47 7.76 1rw5A16 GLN 71 HA 0.03 0.13 0.43 -0.75 4.36 4.19 1rw5A16 GLN 71 HB2 0.05 0.00 0.11 -0.04 2.15 2.27 1rw5A16 GLN 71 HB3 0.08 -0.04 0.11 -0.04 2.02 2.13 1rw5A16 GLN 71 HG2 0.06 0.04 -0.08 -0.04 2.40 2.38 1rw5A16 GLN 71 HG3 0.03 0.07 0.06 -0.04 2.39 2.51 1rw5A16 GLN 71 HE21 0.03 0.05 -0.02 -0.04 6.97 6.99 1rw5A16 GLN 71 HE22 0.04 0.10 -0.00 -0.04 7.69 7.78 1rw5A16 ALA 72 H 0.11 0.35 -0.31 -0.55 8.40 8.01 1rw5A16 ALA 72 HA 0.16 -0.00 0.40 -0.75 4.34 4.14 1rw5A16 ALA 72 HB3 0.32 0.04 0.10 -0.04 1.41 1.84 1rw5A16 GLN 73 H 0.03 0.36 -0.30 -0.55 8.47 8.01 1rw5A16 GLN 73 HA -0.06 0.02 0.38 -0.75 4.36 3.94 1rw5A16 GLN 73 HB2 0.01 -0.04 0.13 -0.04 2.15 2.20 1rw5A16 GLN 73 HB3 -0.00 0.12 0.11 -0.04 2.02 2.21 1rw5A16 GLN 73 HG2 -0.02 0.05 -0.11 -0.04 2.40 2.27 1rw5A16 GLN 73 HG3 -0.02 -0.02 0.05 -0.04 2.39 2.36 1rw5A16 GLN 73 HE21 -0.00 0.02 0.01 -0.04 6.97 6.96 1rw5A16 GLN 73 HE22 0.00 -0.03 -0.00 -0.04 7.69 7.62 1rw5A16 GLN 74 H -0.01 0.21 -0.33 -0.55 8.47 7.79 1rw5A16 GLN 74 HA -0.03 0.02 0.36 -0.75 4.36 3.95 1rw5A16 GLN 74 HB2 -0.00 0.09 0.19 -0.04 2.15 2.38 1rw5A16 GLN 74 HB3 -0.01 -0.04 0.04 -0.04 2.02 1.97 1rw5A16 GLN 74 HG2 -0.01 -0.01 0.02 -0.04 2.40 2.36 1rw5A16 GLN 74 HG3 0.00 0.17 0.08 -0.04 2.39 2.60 1rw5A16 GLN 74 HE21 0.00 0.02 -0.05 -0.04 6.97 6.90 1rw5A16 GLN 74 HE22 0.01 -0.04 -0.05 -0.04 7.69 7.57 1rw5A16 MET 75 H -0.09 0.40 -0.31 -0.55 8.47 7.93 1rw5A16 MET 75 HA -0.08 -0.04 0.35 -0.75 4.52 3.99 1rw5A16 MET 75 HB2 -0.53 0.20 0.31 -0.04 2.15 2.08 1rw5A16 MET 75 HB3 -0.30 -0.19 0.11 -0.04 2.03 1.61 1rw5A16 MET 75 HG2 0.00 0.20 0.02 -0.04 2.63 2.81 1rw5A16 MET 75 HG3 0.20 -0.10 0.02 -0.04 2.56 2.64 1rw5A16 MET 75 HE3 0.25 -0.03 -0.06 -0.04 2.10 2.22 1rw5A16 ASN 76 H -0.42 0.19 0.08 -0.55 8.53 7.83 1rw5A16 ASN 76 HA -0.21 -0.04 0.32 -0.75 4.76 4.08 1rw5A16 ASN 76 HB2 -0.11 0.18 -0.17 -0.04 2.88 2.74 1rw5A16 ASN 76 HB3 -0.08 0.17 0.10 -0.04 2.79 2.94 1rw5A16 ASN 76 HD21 -0.04 0.01 0.14 -0.04 7.03 7.10 1rw5A16 ASN 76 HD22 -0.04 -0.03 0.07 -0.04 7.74 7.71 1rw5A16 GLN 77 H -0.22 -0.02 -0.16 -0.55 8.47 7.53 1rw5A16 GLN 77 HA -0.08 0.29 0.80 -0.75 4.36 4.61 1rw5A16 GLN 77 HB2 -0.08 -0.08 -0.05 -0.04 2.15 1.90 1rw5A16 GLN 77 HB3 -0.10 -0.15 0.15 -0.04 2.02 1.88 1rw5A16 GLN 77 HG2 -0.06 0.01 0.08 -0.04 2.40 2.39 1rw5A16 GLN 77 HG3 -0.08 0.45 -0.48 -0.04 2.39 2.25 1rw5A16 GLN 77 HE21 -0.03 0.05 0.04 -0.04 6.97 6.99 1rw5A16 GLN 77 HE22 -0.03 -0.06 0.03 -0.04 7.69 7.59 1rw5A16 LYS 78 H -0.20 0.27 0.16 -0.55 8.42 8.10 1rw5A16 LYS 78 HA -0.05 0.10 0.39 -0.75 4.32 4.01 1rw5A16 LYS 78 HB2 -0.15 0.01 0.12 -0.04 1.87 1.81 1rw5A16 LYS 78 HB3 -0.55 0.15 0.13 -0.04 1.79 1.49 1rw5A16 LYS 78 HG2 -0.43 0.10 0.13 -0.04 1.46 1.22 1rw5A16 LYS 78 HG3 -0.16 -0.12 0.03 -0.04 1.46 1.17 1rw5A16 LYS 78 HD2 -0.13 0.07 0.08 -0.04 1.69 1.66 1rw5A16 LYS 78 HD3 -0.20 0.08 0.12 -0.04 1.68 1.65 1rw5A16 LYS 78 HE2 -0.07 0.02 -0.15 -0.04 2.99 2.75 1rw5A16 LYS 78 HE3 -0.06 -0.25 0.09 -0.04 2.99 2.73 1rw5A16 ASP 79 H -0.05 0.09 -0.52 -0.55 8.40 7.37 1rw5A16 ASP 79 HA -0.01 0.04 0.34 -0.75 4.63 4.24 1rw5A16 ASP 79 HB2 0.04 -0.00 0.01 -0.04 2.71 2.72 1rw5A16 ASP 79 HB3 0.03 0.07 -0.03 -0.04 2.70 2.73 1rw5A16 PHE 80 H 0.17 0.32 -0.27 -0.55 8.34 8.02 1rw5A16 PHE 80 HA -0.24 0.04 0.37 -0.75 4.62 4.03 1rw5A16 PHE 80 HB2 -0.05 0.15 0.14 -0.04 3.15 3.34 1rw5A16 PHE 80 HB3 -0.04 0.03 -0.07 -0.04 3.06 2.94 1rw5A16 PHE 80 HD2 -0.05 -0.01 -0.01 -0.04 7.28 7.16 1rw5A16 PHE 80 HE2 0.08 0.01 0.05 -0.04 7.38 7.47 1rw5A16 PHE 80 HZ 0.15 -0.05 0.06 -0.04 7.32 7.44 1rw5A16 LEU 81 H 0.11 0.19 -0.23 -0.55 8.37 7.89 1rw5A16 LEU 81 HA 0.07 0.01 0.38 -0.75 4.35 4.06 1rw5A16 LEU 81 HB2 0.04 0.15 0.20 -0.04 1.64 1.99 1rw5A16 LEU 81 HB3 0.05 -0.00 0.01 -0.04 1.64 1.65 1rw5A16 LEU 81 HG 0.09 -0.03 -0.00 -0.04 1.64 1.66 1rw5A16 LEU 81 HD13 0.12 0.00 -0.06 -0.04 0.93 0.95 1rw5A16 LEU 81 HD23 0.07 0.03 -0.05 -0.04 0.89 0.89 1rw5A16 SER 82 H 0.00 0.45 -0.16 -0.55 8.46 8.21 1rw5A16 SER 82 HA -0.00 0.04 0.39 -0.75 4.49 4.16 1rw5A16 SER 82 HB2 -0.02 -0.02 0.05 -0.04 3.95 3.92 1rw5A16 SER 82 HB3 -0.02 0.05 0.10 -0.04 3.93 4.02 1rw5A16 LEU 83 H -0.07 0.64 -0.14 -0.55 8.37 8.26 1rw5A16 LEU 83 HA -0.07 -0.00 0.40 -0.75 4.35 3.92 1rw5A16 LEU 83 HB2 -0.37 0.13 0.16 -0.04 1.64 1.51 1rw5A16 LEU 83 HB3 -0.26 -0.07 -0.02 -0.04 1.64 1.25 1rw5A16 LEU 83 HG -0.09 0.20 0.00 -0.04 1.64 1.72 1rw5A16 LEU 83 HD13 -0.23 0.01 -0.26 -0.04 0.93 0.40 1rw5A16 LEU 83 HD23 -0.07 -0.02 -0.12 -0.04 0.89 0.64 1rw5A16 ILE 84 H -0.08 0.54 -0.18 -0.55 8.25 7.98 1rw5A16 ILE 84 HA 0.04 -0.04 0.39 -0.75 4.18 3.82 1rw5A16 ILE 84 HB 0.03 0.14 0.14 -0.04 1.89 2.16 1rw5A16 ILE 84 HG12 0.09 -0.05 0.06 -0.04 1.49 1.55 1rw5A16 ILE 84 HG13 -0.06 0.29 0.12 -0.04 1.21 1.52 1rw5A16 ILE 84 HG23 0.06 -0.02 -0.07 -0.04 0.93 0.86 1rw5A16 ILE 84 HD13 0.11 -0.02 -0.04 -0.04 0.88 0.88 1rw5A16 VAL 85 H 0.02 0.40 -0.22 -0.55 8.24 7.89 1rw5A16 VAL 85 HA 0.04 -0.02 0.36 -0.75 4.13 3.76 1rw5A16 VAL 85 HB 0.02 0.16 0.13 -0.04 2.12 2.39 1rw5A16 VAL 85 HG13 0.05 -0.02 -0.11 -0.04 0.97 0.85 1rw5A16 VAL 85 HG23 0.03 0.03 0.02 -0.04 0.95 0.99 1rw5A16 SER 86 H 0.01 0.48 -0.16 -0.55 8.46 8.25 1rw5A16 SER 86 HA 0.11 0.01 0.31 -0.75 4.49 4.16 1rw5A16 SER 86 HB2 -0.01 -0.02 0.19 -0.04 3.95 4.07 1rw5A16 SER 86 HB3 0.01 -0.07 0.22 -0.04 3.93 4.04 1rw5A16 ILE 87 H 0.02 0.70 -0.09 -0.55 8.25 8.32 1rw5A16 ILE 87 HA -0.03 -0.04 0.48 -0.75 4.18 3.83 1rw5A16 ILE 87 HB 0.09 0.05 0.18 -0.04 1.89 2.17 1rw5A16 ILE 87 HG12 0.06 -0.08 0.02 -0.04 1.49 1.46 1rw5A16 ILE 87 HG13 0.02 0.23 0.10 -0.04 1.21 1.52 1rw5A16 ILE 87 HG23 0.21 -0.03 -0.11 -0.04 0.93 0.96 1rw5A16 ILE 87 HD13 0.15 -0.04 -0.11 -0.04 0.88 0.84 1rw5A16 LEU 88 H 0.07 0.69 0.06 -0.55 8.37 8.64 1rw5A16 LEU 88 HA 0.17 -0.02 0.38 -0.75 4.35 4.12 1rw5A16 LEU 88 HB2 0.05 0.08 0.12 -0.04 1.64 1.85 1rw5A16 LEU 88 HB3 0.06 0.01 0.01 -0.04 1.64 1.68 1rw5A16 LEU 88 HG 0.08 0.05 0.12 -0.04 1.64 1.85 1rw5A16 LEU 88 HD13 0.05 -0.02 -0.13 -0.04 0.93 0.79 1rw5A16 LEU 88 HD23 0.09 -0.01 0.02 -0.04 0.89 0.94 1rw5A16 ARG 89 H 0.02 0.61 -0.22 -0.55 8.46 8.32 1rw5A16 ARG 89 HA -0.08 -0.01 0.45 -0.75 4.34 3.94 1rw5A16 ARG 89 HB2 0.09 0.14 0.06 -0.04 1.90 2.15 1rw5A16 ARG 89 HB3 -0.24 -0.07 0.01 -0.04 1.80 1.45 1rw5A16 ARG 89 HG2 0.01 -0.08 0.01 -0.04 1.67 1.57 1rw5A16 ARG 89 HG3 0.06 0.20 0.10 -0.04 1.67 1.98 1rw5A16 ARG 89 HD2 0.25 0.03 -0.15 -0.04 3.22 3.31 1rw5A16 ARG 89 HD3 0.17 -0.04 -0.03 -0.04 3.22 3.28 1rw5A16 SER 90 H -0.14 0.47 -0.35 -0.55 8.46 7.90 1rw5A16 SER 90 HA -0.44 0.02 0.37 -0.75 4.49 3.68 1rw5A16 SER 90 HB2 -0.54 -0.16 0.07 -0.04 3.95 3.27 1rw5A16 SER 90 HB3 -0.26 0.27 0.25 -0.04 3.93 4.15 1rw5A16 TRP 91 H -0.11 0.42 -0.41 -0.55 7.97 7.32 1rw5A16 TRP 91 HA -0.18 0.04 0.67 -0.75 4.62 4.40 1rw5A16 TRP 91 HB2 -0.07 0.16 0.08 -0.04 3.23 3.36 1rw5A16 TRP 91 HB3 -0.08 -0.08 0.05 -0.04 3.23 3.08 1rw5A16 TRP 91 HD1 -0.04 0.08 -0.09 -0.04 7.22 7.13 1rw5A16 TRP 91 HE1 -0.03 -0.05 -0.07 -0.04 10.20 10.01 1rw5A16 TRP 91 HE3 -0.14 -0.06 0.03 -0.04 7.59 7.38 1rw5A16 TRP 91 HZ2 -0.05 -0.03 -0.24 -0.04 7.44 7.08 1rw5A16 TRP 91 HZ3 -0.08 -0.07 -0.01 -0.04 7.13 6.94 1rw5A16 TRP 91 HH2 -0.05 0.00 0.06 -0.04 7.19 7.16 1rw5A16 ASN 92 H -0.06 0.37 -0.25 -0.55 8.53 8.04 1rw5A16 ASN 92 HA 0.04 0.02 0.39 -0.75 4.76 4.45 1rw5A16 ASN 92 HB2 -0.04 0.04 0.13 -0.04 2.88 2.98 1rw5A16 ASN 92 HB3 -0.13 0.09 0.13 -0.04 2.79 2.84 1rw5A16 ASN 92 HD21 0.02 0.02 0.03 -0.04 7.03 7.06 1rw5A16 ASN 92 HD22 0.02 -0.03 0.01 -0.04 7.74 7.70 1rw5A16 GLU 93 H -0.20 0.30 -0.25 -0.55 8.60 7.90 1rw5A16 GLU 93 HA -0.00 0.05 0.51 -0.75 4.29 4.09 1rw5A16 GLU 93 HB2 -0.28 0.09 0.09 -0.04 2.09 1.95 1rw5A16 GLU 93 HB3 -0.35 0.01 -0.02 -0.04 1.99 1.58 1rw5A16 GLU 93 HG2 0.15 -0.05 -0.00 -0.04 2.34 2.40 1rw5A16 GLU 93 HG3 -0.07 -0.00 0.01 -0.04 2.34 2.24 1rw5A16 PRO 94 HA -0.36 0.01 0.33 -0.51 4.44 3.91 1rw5A16 PRO 94 HB2 0.36 0.05 0.03 -0.04 2.28 2.69 1rw5A16 PRO 94 HB3 -0.01 -0.04 0.08 -0.04 2.02 2.01 1rw5A16 PRO 94 HG2 -0.41 0.12 0.21 -0.04 2.03 1.91 1rw5A16 PRO 94 HG3 -1.09 -0.04 0.10 -0.04 2.03 0.96 1rw5A16 PRO 94 HD2 -0.25 -0.04 -0.26 -0.04 3.68 3.09 1rw5A16 PRO 94 HD3 -0.68 0.09 0.12 -0.04 3.65 3.14 1rw5A16 LEU 95 H 0.12 0.62 -0.36 -0.55 8.37 8.19 1rw5A16 LEU 95 HA 0.06 -0.05 0.40 -0.75 4.35 4.00 1rw5A16 LEU 95 HB2 0.08 0.19 0.08 -0.04 1.64 1.95 1rw5A16 LEU 95 HB3 0.03 -0.07 0.01 -0.04 1.64 1.56 1rw5A16 LEU 95 HG 0.14 0.14 0.07 -0.04 1.64 1.95 1rw5A16 LEU 95 HD13 0.03 -0.03 -0.16 -0.04 0.93 0.73 1rw5A16 LEU 95 HD23 -0.08 -0.04 -0.05 -0.04 0.89 0.68 1rw5A16 TYR 96 H 0.19 0.43 -0.30 -0.55 8.29 8.06 1rw5A16 TYR 96 HA -0.02 -0.00 0.40 -0.75 4.56 4.19 1rw5A16 TYR 96 HB2 -0.03 0.08 0.20 -0.04 3.06 3.28 1rw5A16 TYR 96 HB3 -0.02 0.16 0.23 -0.04 2.98 3.31 1rw5A16 TYR 96 HD2 -0.44 0.01 -0.11 -0.04 7.15 6.57 1rw5A16 TYR 96 HE2 -0.15 -0.01 -0.03 -0.04 6.85 6.61 1rw5A16 HIS 97 H 0.44 0.39 -0.16 -0.55 8.41 8.54 1rw5A16 HIS 97 HA 0.10 0.02 0.47 -0.75 4.63 4.46 1rw5A16 HIS 97 HB2 0.54 0.12 0.12 -0.04 3.26 4.00 1rw5A16 HIS 97 HB3 0.25 -0.05 0.01 -0.04 3.20 3.37 1rw5A16 HIS 97 HD2 0.17 -0.04 0.01 -0.04 6.97 7.07 1rw5A16 HIS 97 HE1 0.29 0.02 -0.03 -0.04 7.75 7.98 1rw5A16 LEU 98 H 0.18 0.51 -0.12 -0.55 8.37 8.39 1rw5A16 LEU 98 HA -0.27 -0.03 0.36 -0.75 4.35 3.66 1rw5A16 LEU 98 HB2 -0.03 0.12 0.17 -0.04 1.64 1.86 1rw5A16 LEU 98 HB3 -0.15 -0.06 0.00 -0.04 1.64 1.40 1rw5A16 LEU 98 HG 0.14 0.31 0.08 -0.04 1.64 2.12 1rw5A16 LEU 98 HD13 -0.04 -0.03 -0.09 -0.04 0.93 0.73 1rw5A16 LEU 98 HD23 -0.19 -0.03 0.01 -0.04 0.89 0.63 1rw5A16 VAL 99 H -0.08 0.63 -0.26 -0.55 8.24 7.98 1rw5A16 VAL 99 HA -0.08 -0.03 0.41 -0.75 4.13 3.68 1rw5A16 VAL 99 HB -0.19 0.17 0.12 -0.04 2.12 2.18 1rw5A16 VAL 99 HG13 -0.10 -0.02 -0.11 -0.04 0.97 0.70 1rw5A16 VAL 99 HG23 -0.06 -0.06 -0.22 -0.04 0.95 0.57 1rw5A16 THR 100 H -0.23 0.47 -0.10 -0.55 8.28 7.87 1rw5A16 THR 100 HA -0.13 0.03 0.45 -0.75 4.39 3.98 1rw5A16 THR 100 HB -0.05 -0.02 -0.02 -0.04 4.32 4.19 1rw5A16 THR 100 HG23 -0.23 -0.01 0.02 -0.04 1.22 0.96 1rw5A16 GLU 101 H -0.03 0.74 -0.01 -0.55 8.60 8.75 1rw5A16 GLU 101 HA 0.05 0.03 0.39 -0.75 4.29 4.00 1rw5A16 GLU 101 HB2 -0.13 0.05 0.08 -0.04 2.09 2.05 1rw5A16 GLU 101 HB3 0.13 -0.03 -0.02 -0.04 1.99 2.02 1rw5A16 GLU 101 HG2 0.14 0.06 0.07 -0.04 2.34 2.56 1rw5A16 GLU 101 HG3 0.28 -0.05 -0.02 -0.04 2.34 2.50 1rw5A16 VAL 102 H -0.08 0.49 -0.24 -0.55 8.24 7.87 1rw5A16 VAL 102 HA 0.06 -0.04 0.46 -0.75 4.13 3.86 1rw5A16 VAL 102 HB -0.04 0.07 0.16 -0.04 2.12 2.27 1rw5A16 VAL 102 HG13 0.04 -0.00 -0.18 -0.04 0.97 0.79 1rw5A16 VAL 102 HG23 -0.06 -0.08 0.00 -0.04 0.95 0.77 1rw5A16 ARG 103 H -0.03 0.52 -0.22 -0.55 8.46 8.18 1rw5A16 ARG 103 HA 0.00 0.05 0.47 -0.75 4.34 4.11 1rw5A16 ARG 103 HB2 -0.04 0.05 0.18 -0.04 1.90 2.05 1rw5A16 ARG 103 HB3 -0.03 0.10 0.16 -0.04 1.80 1.99 1rw5A16 ARG 103 HG2 -0.00 -0.01 -0.14 -0.04 1.67 1.47 1rw5A16 ARG 103 HG3 -0.01 -0.04 0.08 -0.04 1.67 1.66 1rw5A16 ARG 103 HD2 -0.02 0.00 -0.01 -0.04 3.22 3.15 1rw5A16 ARG 103 HD3 -0.01 -0.05 -0.02 -0.04 3.22 3.10 1rw5A16 GLY 104 H 0.01 0.37 -0.37 -0.55 8.43 7.89 1rw5A16 GLY 104 HA2 0.02 0.06 0.57 -0.51 4.01 4.15 1rw5A16 GLY 104 HA3 0.02 -0.05 0.30 -0.51 4.01 3.77 1rw5A16 MET 105 H 0.04 0.56 -0.60 -0.55 8.47 7.92 1rw5A16 MET 105 HA 0.05 0.00 0.67 -0.75 4.52 4.48 1rw5A16 MET 105 HB2 0.11 0.14 0.11 -0.04 2.15 2.47 1rw5A16 MET 105 HB3 0.12 0.31 0.17 -0.04 2.03 2.59 1rw5A16 MET 105 HG2 0.21 -0.11 -0.04 -0.04 2.63 2.65 1rw5A16 MET 105 HG3 0.04 -0.14 -0.01 -0.04 2.56 2.41 1rw5A16 MET 105 HE3 0.49 -0.00 -0.06 -0.04 2.10 2.49 1rw5A16 GLN 106 H 0.02 0.22 0.16 -0.55 8.47 8.32 1rw5A16 GLN 106 HA 0.03 0.11 0.33 -0.75 4.36 4.08 1rw5A16 GLN 106 HB2 0.01 -0.07 0.13 -0.04 2.15 2.18 1rw5A16 GLN 106 HB3 0.02 0.01 0.03 -0.04 2.02 2.04 1rw5A16 GLN 106 HG2 0.01 0.03 0.02 -0.04 2.40 2.43 1rw5A16 GLN 106 HG3 0.01 0.09 0.10 -0.04 2.39 2.56 1rw5A16 GLN 106 HE21 0.01 0.03 0.02 -0.04 6.97 6.99 1rw5A16 GLN 106 HE22 0.00 -0.02 0.03 -0.04 7.69 7.66 1rw5A16 GLU 107 H 0.04 0.05 -0.15 -0.55 8.60 7.99 1rw5A16 GLU 107 HA 0.09 0.08 0.43 -0.75 4.29 4.14 1rw5A16 GLU 107 HB2 0.05 -0.03 0.02 -0.04 2.09 2.10 1rw5A16 GLU 107 HB3 0.35 0.02 0.03 -0.04 1.99 2.35 1rw5A16 GLU 107 HG2 0.05 0.04 0.02 -0.04 2.34 2.41 1rw5A16 GLU 107 HG3 -0.02 -0.06 0.05 -0.04 2.34 2.27 1rw5A16 ALA 108 H 0.15 0.06 -0.65 -0.55 8.40 7.41 1rw5A16 ALA 108 HA 0.10 0.06 0.83 -0.75 4.34 4.58 1rw5A16 ALA 108 HB3 0.25 -0.03 0.05 -0.04 1.41 1.63 1rw5A16 PRO 109 HA 0.04 0.39 0.62 -0.51 4.44 4.98 1rw5A16 PRO 109 HB2 0.02 -0.05 0.03 -0.04 2.28 2.25 1rw5A16 PRO 109 HB3 0.03 0.12 0.06 -0.04 2.02 2.19 1rw5A16 PRO 109 HG2 0.02 -0.15 0.15 -0.04 2.03 2.01 1rw5A16 PRO 109 HG3 0.03 0.22 0.13 -0.04 2.03 2.36 1rw5A16 PRO 109 HD2 0.04 -0.17 0.12 -0.04 3.68 3.63 1rw5A16 PRO 109 HD3 0.06 0.34 -0.59 -0.04 3.65 3.42 1rw5A16 GLU 110 H 0.02 0.12 0.14 -0.55 8.60 8.33 1rw5A16 GLU 110 HA 0.01 0.23 0.85 -0.75 4.29 4.63 1rw5A16 GLU 110 HB2 0.01 0.06 -0.01 -0.04 2.09 2.11 1rw5A16 GLU 110 HB3 0.01 0.00 0.04 -0.04 1.99 2.00 1rw5A16 GLU 110 HG2 0.00 -0.04 -0.03 -0.04 2.34 2.23 1rw5A16 GLU 110 HG3 0.00 0.03 0.05 -0.04 2.34 2.38 1rw5A16 ALA 111 H 0.02 0.08 0.05 -0.55 8.40 8.00 1rw5A16 ALA 111 HA -0.00 0.11 0.39 -0.75 4.34 4.08 1rw5A16 ALA 111 HB3 -0.00 0.04 0.13 -0.04 1.41 1.54 1rw5A16 ILE 112 H 0.03 0.15 -0.10 -0.55 8.25 7.79 1rw5A16 ILE 112 HA 0.01 0.10 0.46 -0.75 4.18 4.00 1rw5A16 ILE 112 HB 0.09 0.10 -0.02 -0.04 1.89 2.02 1rw5A16 ILE 112 HG12 0.06 0.04 -0.07 -0.04 1.49 1.48 1rw5A16 ILE 112 HG13 0.04 -0.06 -0.01 -0.04 1.21 1.13 1rw5A16 ILE 112 HG23 0.07 0.01 0.01 -0.04 0.93 0.97 1rw5A16 ILE 112 HD13 0.24 0.03 -0.05 -0.04 0.88 1.05 1rw5A16 LEU 113 H 0.02 0.07 -0.71 -0.55 8.37 7.20 1rw5A16 LEU 113 HA -0.01 0.02 0.34 -0.75 4.35 3.94 1rw5A16 LEU 113 HB2 0.01 0.25 -0.05 -0.04 1.64 1.80 1rw5A16 LEU 113 HB3 0.00 -0.04 0.08 -0.04 1.64 1.64 1rw5A16 LEU 113 HG -0.02 -0.12 0.08 -0.04 1.64 1.53 1rw5A16 LEU 113 HD13 -0.01 0.08 0.06 -0.04 0.93 1.02 1rw5A16 LEU 113 HD23 -0.01 -0.03 -0.18 -0.04 0.89 0.63 1rw5A16 SER 114 H -0.00 0.55 -0.36 -0.55 8.46 8.10 1rw5A16 SER 114 HA -0.00 0.01 0.38 -0.75 4.49 4.12 1rw5A16 SER 114 HB2 -0.01 0.08 0.12 -0.04 3.95 4.09 1rw5A16 SER 114 HB3 -0.00 -0.06 0.05 -0.04 3.93 3.87 1rw5A16 LYS 115 H -0.02 0.28 -0.34 -0.55 8.42 7.79 1rw5A16 LYS 115 HA -0.03 0.06 0.54 -0.75 4.32 4.13 1rw5A16 LYS 115 HB2 -0.04 0.11 0.12 -0.04 1.87 2.03 1rw5A16 LYS 115 HB3 -0.07 -0.03 0.08 -0.04 1.79 1.72 1rw5A16 LYS 115 HG2 -0.03 0.08 0.03 -0.04 1.46 1.49 1rw5A16 LYS 115 HG3 -0.06 -0.01 -0.05 -0.04 1.46 1.30 1rw5A16 LYS 115 HD2 -0.10 -0.04 0.01 -0.04 1.69 1.53 1rw5A16 LYS 115 HD3 -0.04 0.00 -0.16 -0.04 1.68 1.44 1rw5A16 LYS 115 HE2 -0.06 0.03 -0.06 -0.04 2.99 2.86 1rw5A16 LYS 115 HE3 -0.10 -0.01 -0.05 -0.04 2.99 2.79 1rw5A16 ALA 116 H -0.03 0.52 -0.10 -0.55 8.40 8.26 1rw5A16 ALA 116 HA -0.05 -0.01 0.42 -0.75 4.34 3.96 1rw5A16 ALA 116 HB3 -0.05 0.04 0.00 -0.04 1.41 1.37 1rw5A16 VAL 117 H -0.02 0.81 -0.07 -0.55 8.24 8.41 1rw5A16 VAL 117 HA -0.02 0.04 0.47 -0.75 4.13 3.86 1rw5A16 VAL 117 HB -0.02 0.07 0.10 -0.04 2.12 2.24 1rw5A16 VAL 117 HG13 0.00 0.02 -0.04 -0.04 0.97 0.91 1rw5A16 VAL 117 HG23 -0.01 -0.02 0.02 -0.04 0.95 0.91 1rw5A16 GLU 118 H 0.00 0.34 -0.34 -0.55 8.60 8.05 1rw5A16 GLU 118 HA 0.03 0.07 0.60 -0.75 4.29 4.24 1rw5A16 GLU 118 HB2 0.11 -0.07 0.07 -0.04 2.09 2.16 1rw5A16 GLU 118 HB3 0.04 0.06 0.11 -0.04 1.99 2.16 1rw5A16 GLU 118 HG2 0.00 0.11 0.31 -0.04 2.34 2.73 1rw5A16 GLU 118 HG3 0.03 -0.02 -0.10 -0.04 2.34 2.21 1rw5A16 ILE 119 H -0.01 0.59 -0.12 -0.55 8.25 8.16 1rw5A16 ILE 119 HA 0.02 -0.00 0.50 -0.75 4.18 3.95 1rw5A16 ILE 119 HB -0.06 0.19 0.13 -0.04 1.89 2.10 1rw5A16 ILE 119 HG12 -0.09 0.00 -0.06 -0.04 1.49 1.31 1rw5A16 ILE 119 HG13 -0.07 -0.06 0.11 -0.04 1.21 1.15 1rw5A16 ILE 119 HG23 -0.05 0.03 -0.01 -0.04 0.93 0.86 1rw5A16 ILE 119 HD13 -0.16 0.00 -0.17 -0.04 0.88 0.51 1rw5A16 GLU 120 H -0.00 0.47 -0.19 -0.55 8.60 8.34 1rw5A16 GLU 120 HA 0.03 0.06 0.41 -0.75 4.29 4.03 1rw5A16 GLU 120 HB2 0.01 0.03 0.05 -0.04 2.09 2.14 1rw5A16 GLU 120 HB3 0.01 0.08 0.04 -0.04 1.99 2.08 1rw5A16 GLU 120 HG2 0.05 -0.04 -0.11 -0.04 2.34 2.20 1rw5A16 GLU 120 HG3 0.06 0.02 0.05 -0.04 2.34 2.43 1rw5A16 GLU 121 H 0.02 0.26 -0.42 -0.55 8.60 7.91 1rw5A16 GLU 121 HA 0.02 0.07 0.50 -0.75 4.29 4.13 1rw5A16 GLU 121 HB2 0.02 0.06 0.17 -0.04 2.09 2.30 1rw5A16 GLU 121 HB3 0.01 -0.05 0.03 -0.04 1.99 1.94 1rw5A16 GLU 121 HG2 0.02 -0.05 0.03 -0.04 2.34 2.29 1rw5A16 GLU 121 HG3 0.01 0.23 0.14 -0.04 2.34 2.68 1rw5A16 GLN 122 H 0.04 0.62 -0.06 -0.55 8.47 8.52 1rw5A16 GLN 122 HA 0.01 0.00 0.44 -0.75 4.36 4.06 1rw5A16 GLN 122 HB2 0.11 0.12 0.16 -0.04 2.15 2.49 1rw5A16 GLN 122 HB3 0.10 0.04 0.08 -0.04 2.02 2.20 1rw5A16 GLN 122 HG2 0.21 -0.02 -0.00 -0.04 2.40 2.54 1rw5A16 GLN 122 HG3 0.04 -0.06 0.02 -0.04 2.39 2.35 1rw5A16 GLN 122 HE21 -0.29 -0.00 0.01 -0.04 6.97 6.65 1rw5A16 GLN 122 HE22 -0.29 0.02 0.01 -0.04 7.69 7.38 1rw5A16 THR 123 H 0.04 0.43 -0.40 -0.55 8.28 7.79 1rw5A16 THR 123 HA 0.04 -0.01 0.38 -0.75 4.39 4.05 1rw5A16 THR 123 HB 0.06 -0.02 0.01 -0.04 4.32 4.33 1rw5A16 THR 123 HG23 0.03 -0.03 0.04 -0.04 1.22 1.21 1rw5A16 LYS 124 H 0.03 0.35 -0.39 -0.55 8.42 7.85 1rw5A16 LYS 124 HA 0.02 0.05 0.49 -0.75 4.32 4.14 1rw5A16 LYS 124 HB2 0.02 0.13 0.16 -0.04 1.87 2.13 1rw5A16 LYS 124 HB3 0.02 -0.05 0.05 -0.04 1.79 1.77 1rw5A16 LYS 124 HG2 0.02 -0.05 -0.00 -0.04 1.46 1.38 1rw5A16 LYS 124 HG3 0.03 0.29 0.15 -0.04 1.46 1.89 1rw5A16 LYS 124 HD2 0.02 0.01 0.01 -0.04 1.69 1.69 1rw5A16 LYS 124 HD3 0.02 -0.02 0.02 -0.04 1.68 1.66 1rw5A16 LYS 124 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 1rw5A16 LYS 124 HE3 0.01 -0.01 0.02 -0.04 2.99 2.96 1rw5A16 ARG 125 H 0.01 0.42 -0.14 -0.55 8.46 8.20 1rw5A16 ARG 125 HA 0.01 0.03 0.46 -0.75 4.34 4.08 1rw5A16 ARG 125 HB2 -0.00 0.10 0.18 -0.04 1.90 2.13 1rw5A16 ARG 125 HB3 -0.01 -0.05 0.03 -0.04 1.80 1.73 1rw5A16 ARG 125 HG2 -0.00 -0.03 0.03 -0.04 1.67 1.63 1rw5A16 ARG 125 HG3 0.00 0.21 0.08 -0.04 1.67 1.93 1rw5A16 ARG 125 HD2 -0.03 -0.02 -0.01 -0.04 3.22 3.12 1rw5A16 ARG 125 HD3 -0.02 -0.02 -0.00 -0.04 3.22 3.13 1rw5A16 LEU 126 H 0.02 0.64 -0.15 -0.55 8.37 8.33 1rw5A16 LEU 126 HA 0.01 -0.03 0.35 -0.75 4.35 3.92 1rw5A16 LEU 126 HB2 0.03 0.13 0.08 -0.04 1.64 1.84 1rw5A16 LEU 126 HB3 0.03 0.10 -0.00 -0.04 1.64 1.73 1rw5A16 LEU 126 HG 0.01 -0.05 0.02 -0.04 1.64 1.57 1rw5A16 LEU 126 HD13 0.03 0.01 -0.13 -0.04 0.93 0.80 1rw5A16 LEU 126 HD23 0.02 -0.02 -0.07 -0.04 0.89 0.78 1rw5A16 LEU 127 H 0.03 0.33 -0.63 -0.55 8.37 7.55 1rw5A16 LEU 127 HA 0.04 -0.02 0.38 -0.75 4.35 3.99 1rw5A16 LEU 127 HB2 0.02 0.28 0.19 -0.04 1.64 2.09 1rw5A16 LEU 127 HB3 0.03 -0.06 0.01 -0.04 1.64 1.57 1rw5A16 LEU 127 HG 0.03 0.28 0.11 -0.04 1.64 2.02 1rw5A16 LEU 127 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.86 1rw5A16 LEU 127 HD23 0.04 -0.04 -0.02 -0.04 0.89 0.83 1rw5A16 GLU 128 H 0.02 0.43 -0.10 -0.55 8.60 8.40 1rw5A16 GLU 128 HA 0.02 0.02 0.42 -0.75 4.29 4.00 1rw5A16 GLU 128 HB2 0.01 0.10 0.16 -0.04 2.09 2.33 1rw5A16 GLU 128 HB3 0.02 -0.03 0.04 -0.04 1.99 1.98 1rw5A16 GLU 128 HG2 0.02 -0.03 0.04 -0.04 2.34 2.32 1rw5A16 GLU 128 HG3 0.02 0.13 0.11 -0.04 2.34 2.56 1rw5A16 GLY 129 H 0.02 0.46 -0.23 -0.55 8.43 8.13 1rw5A16 GLY 129 HA2 0.03 -0.01 0.38 -0.51 4.01 3.91 1rw5A16 GLY 129 HA3 0.02 0.03 0.27 -0.51 4.01 3.83 1rw5A16 MET 130 H 0.04 0.64 -0.10 -0.55 8.47 8.50 1rw5A16 MET 130 HA 0.09 0.03 0.62 -0.75 4.52 4.51 1rw5A16 MET 130 HB2 0.08 -0.07 0.08 -0.04 2.15 2.19 1rw5A16 MET 130 HB3 0.05 0.04 0.08 -0.04 2.03 2.15 1rw5A16 MET 130 HG2 0.05 0.03 -0.05 -0.04 2.63 2.61 1rw5A16 MET 130 HG3 0.05 0.17 0.06 -0.04 2.56 2.79 1rw5A16 MET 130 HE3 0.06 0.02 -0.23 -0.04 2.10 1.90 1rw5A16 GLU 131 H 0.04 0.82 -0.06 -0.55 8.60 8.86 1rw5A16 GLU 131 HA 0.04 -0.01 0.42 -0.75 4.29 3.98 1rw5A16 GLU 131 HB2 0.03 0.09 0.16 -0.04 2.09 2.34 1rw5A16 GLU 131 HB3 0.03 -0.04 0.00 -0.04 1.99 1.94 1rw5A16 GLU 131 HG2 0.03 -0.06 0.03 -0.04 2.34 2.30 1rw5A16 GLU 131 HG3 0.04 0.10 0.07 -0.04 2.34 2.51 1rw5A16 LEU 132 H 0.05 0.41 -0.38 -0.55 8.37 7.89 1rw5A16 LEU 132 HA 0.03 0.09 0.46 -0.75 4.35 4.18 1rw5A16 LEU 132 HB2 0.03 -0.03 0.03 -0.04 1.64 1.63 1rw5A16 LEU 132 HB3 0.03 0.05 0.07 -0.04 1.64 1.76 1rw5A16 LEU 132 HG 0.06 0.05 0.03 -0.04 1.64 1.75 1rw5A16 LEU 132 HD13 0.06 -0.04 -0.21 -0.04 0.93 0.70 1rw5A16 LEU 132 HD23 0.04 0.03 0.07 -0.04 0.89 0.99 1rw5A16 ILE 133 H 0.07 0.24 -0.41 -0.55 8.25 7.60 1rw5A16 ILE 133 HA 0.07 0.03 0.46 -0.75 4.18 3.99 1rw5A16 ILE 133 HB 0.12 0.14 0.28 -0.04 1.89 2.39 1rw5A16 ILE 133 HG12 0.22 -0.02 0.04 -0.04 1.49 1.69 1rw5A16 ILE 133 HG13 0.13 -0.04 0.06 -0.04 1.21 1.32 1rw5A16 ILE 133 HG23 0.12 -0.02 -0.09 -0.04 0.93 0.89 1rw5A16 ILE 133 HD13 0.27 0.01 0.02 -0.04 0.88 1.15 1rw5A16 VAL 134 H 0.07 0.53 0.02 -0.55 8.24 8.31 1rw5A16 VAL 134 HA 0.07 -0.05 0.37 -0.75 4.13 3.77 1rw5A16 VAL 134 HB 0.05 -0.01 0.07 -0.04 2.12 2.20 1rw5A16 VAL 134 HG13 0.04 0.05 -0.09 -0.04 0.97 0.94 1rw5A16 VAL 134 HG23 0.04 -0.01 -0.08 -0.04 0.95 0.86 1rw5A16 SER 135 H 0.04 0.27 -0.59 -0.55 8.46 7.64 1rw5A16 SER 135 HA 0.03 0.11 0.30 -0.75 4.49 4.17 1rw5A16 SER 135 HB2 0.03 0.05 0.07 -0.04 3.95 4.06 1rw5A16 SER 135 HB3 0.02 -0.07 0.07 -0.04 3.93 3.91 1rw5A16 GLN 136 H 0.04 0.33 -0.49 -0.55 8.47 7.80 1rw5A16 GLN 136 HA 0.00 0.13 0.81 -0.75 4.36 4.55 1rw5A16 GLN 136 HB2 0.02 0.01 0.19 -0.04 2.15 2.33 1rw5A16 GLN 136 HB3 0.00 -0.09 0.04 -0.04 2.02 1.93 1rw5A16 GLN 136 HG2 0.01 -0.03 -0.03 -0.04 2.40 2.31 1rw5A16 GLN 136 HG3 0.02 0.19 -0.07 -0.04 2.39 2.49 1rw5A16 GLN 136 HE21 0.02 0.02 -0.02 -0.04 6.97 6.95 1rw5A16 GLN 136 HE22 0.02 -0.03 -0.06 -0.04 7.69 7.58 1rw5A16 VAL 137 H 0.04 0.86 0.18 -0.55 8.24 8.77 1rw5A16 VAL 137 HA 0.01 0.02 0.45 -0.75 4.13 3.85 1rw5A16 VAL 137 HB 0.09 -0.03 0.07 -0.04 2.12 2.20 1rw5A16 VAL 137 HG13 0.10 -0.03 -0.05 -0.04 0.97 0.95 1rw5A16 VAL 137 HG23 0.02 0.01 0.01 -0.04 0.95 0.95 1rw5A16 HIS 138 H 0.10 0.43 -0.27 -0.55 8.41 8.13 1rw5A16 HIS 138 HA -0.00 0.15 0.75 -0.75 4.63 4.77 1rw5A16 HIS 138 HB2 0.00 -0.15 -0.02 -0.04 3.26 3.06 1rw5A16 HIS 138 HB3 0.00 0.16 0.09 -0.04 3.20 3.41 1rw5A16 HIS 138 HD2 -0.01 0.00 -0.12 -0.04 6.97 6.80 1rw5A16 HIS 138 HE1 -0.01 -0.04 0.06 -0.04 7.75 7.72 1rw5A16 PRO 139 HA 0.01 0.20 0.37 -0.51 4.44 4.51 1rw5A16 PRO 139 HB2 -0.01 -0.05 0.01 -0.04 2.28 2.18 1rw5A16 PRO 139 HB3 -0.01 0.00 0.12 -0.04 2.02 2.10 1rw5A16 PRO 139 HG2 -0.06 -0.04 0.07 -0.04 2.03 1.97 1rw5A16 PRO 139 HG3 -0.03 0.10 0.08 -0.04 2.03 2.13 1rw5A16 PRO 139 HD2 -0.17 0.03 0.14 -0.04 3.68 3.65 1rw5A16 PRO 139 HD3 -0.09 0.31 -0.17 -0.04 3.65 3.67 1rw5A16 GLU 140 H 0.07 0.06 -0.49 -0.55 8.60 7.70 1rw5A16 GLU 140 HA 0.04 0.17 0.90 -0.75 4.29 4.65 1rw5A16 GLU 140 HB2 0.07 -0.05 -0.01 -0.04 2.09 2.06 1rw5A16 GLU 140 HB3 0.04 0.00 -0.06 -0.04 1.99 1.92 1rw5A16 GLU 140 HG2 0.02 0.09 -0.14 -0.04 2.34 2.27 1rw5A16 GLU 140 HG3 0.02 -0.07 -0.28 -0.04 2.34 1.97 1rw5A16 THR 141 H 0.03 0.20 0.08 -0.55 8.28 8.03 1rw5A16 THR 141 HA 0.00 0.10 0.95 -0.75 4.39 4.69 1rw5A16 THR 141 HB -0.00 0.25 0.05 -0.04 4.32 4.58 1rw5A16 THR 141 HG23 -0.02 -0.06 -0.00 -0.04 1.22 1.10 1rw5A16 LYS 142 H -0.04 0.13 0.10 -0.55 8.42 8.06 1rw5A16 LYS 142 HA -0.01 0.08 0.35 -0.75 4.32 3.98 1rw5A16 LYS 142 HB2 -0.03 0.01 0.11 -0.04 1.87 1.92 1rw5A16 LYS 142 HB3 -0.04 -0.06 0.05 -0.04 1.79 1.70 1rw5A16 LYS 142 HG2 -0.02 0.01 -0.08 -0.04 1.46 1.33 1rw5A16 LYS 142 HG3 -0.01 0.02 0.05 -0.04 1.46 1.47 1rw5A16 LYS 142 HD2 -0.02 0.00 0.01 -0.04 1.69 1.63 1rw5A16 LYS 142 HD3 -0.02 -0.02 -0.04 -0.04 1.68 1.55 1rw5A16 LYS 142 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.92 1rw5A16 LYS 142 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.95 1rw5A16 GLU 143 H -0.03 -0.04 -0.25 -0.55 8.60 7.73 1rw5A16 GLU 143 HA -0.03 0.12 0.73 -0.75 4.29 4.36 1rw5A16 GLU 143 HB2 -0.03 -0.11 0.04 -0.04 2.09 1.95 1rw5A16 GLU 143 HB3 -0.03 0.08 -0.08 -0.04 1.99 1.92 1rw5A16 GLU 143 HG2 -0.04 0.02 0.08 -0.04 2.34 2.37 1rw5A16 GLU 143 HG3 -0.03 -0.01 -0.01 -0.04 2.34 2.25 1rw5A16 ASN 144 H -0.04 0.08 0.14 -0.55 8.53 8.17 1rw5A16 ASN 144 HA -0.03 0.18 0.61 -0.75 4.76 4.78 1rw5A16 ASN 144 HB2 -0.04 0.05 0.05 -0.04 2.88 2.90 1rw5A16 ASN 144 HB3 -0.06 -0.01 -0.05 -0.04 2.79 2.62 1rw5A16 ASN 144 HD21 -0.05 -0.00 -0.04 -0.04 7.03 6.90 1rw5A16 ASN 144 HD22 -0.04 0.01 -0.01 -0.04 7.74 7.66 1rw5A16 GLU 145 H -0.03 0.14 0.07 -0.55 8.60 8.23 1rw5A16 GLU 145 HA -0.02 0.09 0.38 -0.75 4.29 3.98 1rw5A16 GLU 145 HB2 0.02 0.02 0.10 -0.04 2.09 2.18 1rw5A16 GLU 145 HB3 0.00 0.02 0.10 -0.04 1.99 2.07 1rw5A16 GLU 145 HG2 -0.02 -0.01 0.12 -0.04 2.34 2.39 1rw5A16 GLU 145 HG3 -0.06 0.00 0.11 -0.04 2.34 2.36 1rw5A16 ILE 146 H -0.10 0.58 0.26 -0.55 8.25 8.45 1rw5A16 ILE 146 HA -0.50 0.15 0.89 -0.75 4.18 3.97 1rw5A16 ILE 146 HB -0.12 -0.01 0.04 -0.04 1.89 1.75 1rw5A16 ILE 146 HG12 -0.18 0.05 -0.18 -0.04 1.49 1.13 1rw5A16 ILE 146 HG13 -0.12 -0.12 -0.53 -0.04 1.21 0.39 1rw5A16 ILE 146 HG23 -0.20 0.03 -0.08 -0.04 0.93 0.63 1rw5A16 ILE 146 HD13 -0.08 -0.01 -0.05 -0.04 0.88 0.70 1rw5A16 TYR 147 H -1.09 0.18 0.17 -0.55 8.29 7.00 1rw5A16 TYR 147 HA -0.08 0.13 0.90 -0.75 4.56 4.76 1rw5A16 TYR 147 HB2 -0.14 0.03 0.06 -0.04 3.06 2.96 1rw5A16 TYR 147 HB3 -0.09 0.02 0.02 -0.04 2.98 2.89 1rw5A16 TYR 147 HD2 -0.08 0.20 -0.20 -0.04 7.15 7.03 1rw5A16 TYR 147 HE2 -0.04 -0.02 -0.01 -0.04 6.85 6.74 1rw5A16 PRO 148 HA 0.00 0.06 0.33 -0.51 4.44 4.32 1rw5A16 PRO 148 HB2 -0.12 0.04 -0.02 -0.04 2.28 2.14 1rw5A16 PRO 148 HB3 0.00 0.14 0.14 -0.04 2.02 2.27 1rw5A16 PRO 148 HG2 -0.15 -0.12 -0.24 -0.04 2.03 1.48 1rw5A16 PRO 148 HG3 -0.04 0.07 0.02 -0.04 2.03 2.04 1rw5A16 PRO 148 HD2 -0.07 0.12 0.17 -0.04 3.68 3.86 1rw5A16 PRO 148 HD3 0.01 0.14 0.19 -0.04 3.65 3.94 1rw5A16 VAL 149 H -0.06 0.05 0.17 -0.55 8.24 7.86 1rw5A16 VAL 149 HA -0.04 0.28 0.86 -0.75 4.13 4.47 1rw5A16 VAL 149 HB 0.00 -0.08 0.11 -0.04 2.12 2.12 1rw5A16 VAL 149 HG13 0.02 0.06 -0.09 -0.04 0.97 0.93 1rw5A16 VAL 149 HG23 -0.00 -0.02 -0.03 -0.04 0.95 0.85 1rw5A16 TRP 150 H 0.06 0.20 0.05 -0.55 7.97 7.73 1rw5A16 TRP 150 HA -0.73 0.11 0.91 -0.75 4.62 4.15 1rw5A16 TRP 150 HB2 -0.16 -0.03 0.04 -0.04 3.23 3.04 1rw5A16 TRP 150 HB3 -0.12 0.10 0.22 -0.04 3.23 3.38 1rw5A16 TRP 150 HD1 -0.06 -0.22 -0.14 -0.04 7.22 6.75 1rw5A16 TRP 150 HE1 0.12 -0.08 -0.14 -0.04 10.20 10.05 1rw5A16 TRP 150 HE3 -0.05 0.01 -0.03 -0.04 7.59 7.47 1rw5A16 TRP 150 HZ2 0.12 -0.01 0.00 -0.04 7.44 7.52 1rw5A16 TRP 150 HZ3 0.16 0.00 -0.11 -0.04 7.13 7.13 1rw5A16 TRP 150 HH2 0.20 -0.03 -0.02 -0.04 7.19 7.30 1rw5A16 SER 151 H -0.38 0.16 -0.08 -0.55 8.46 7.62 1rw5A16 SER 151 HA 0.10 0.10 0.42 -0.75 4.49 4.35 1rw5A16 SER 151 HB2 0.51 -0.07 0.03 -0.04 3.95 4.38 1rw5A16 SER 151 HB3 0.17 0.03 0.02 -0.04 3.93 4.11 1rw5A16 GLY 152 H 0.63 -0.07 -0.20 -0.55 8.43 8.24 1rw5A16 GLY 152 HA2 0.10 0.15 0.54 -0.51 4.01 4.29 1rw5A16 GLY 152 HA3 0.25 -0.05 0.25 -0.51 4.01 3.95 1rw5A16 LEU 153 H 0.00 0.06 0.06 -0.55 8.37 7.95 1rw5A16 LEU 153 HA -0.19 -0.03 0.29 -0.75 4.35 3.67 1rw5A16 LEU 153 HB2 -1.34 0.14 -0.43 -0.04 1.64 -0.03 1rw5A16 LEU 153 HB3 -1.11 -0.04 0.13 -0.04 1.64 0.58 1rw5A16 LEU 153 HG 0.30 0.01 -0.04 -0.04 1.64 1.86 1rw5A16 LEU 153 HD13 -0.07 -0.01 -0.04 -0.04 0.93 0.77 1rw5A16 LEU 153 HD23 0.19 0.04 0.07 -0.04 0.89 1.15 1rw5A16 PRO 154 HA -0.14 0.16 0.29 -0.51 4.44 4.24 1rw5A16 PRO 154 HB2 -0.08 -0.02 -0.00 -0.04 2.28 2.14 1rw5A16 PRO 154 HB3 -0.06 0.05 0.06 -0.04 2.02 2.03 1rw5A16 PRO 154 HG2 -0.04 0.00 0.04 -0.04 2.03 1.99 1rw5A16 PRO 154 HG3 -0.04 0.10 0.02 -0.04 2.03 2.07 1rw5A16 PRO 154 HD2 -0.09 0.07 0.12 -0.04 3.68 3.74 1rw5A16 PRO 154 HD3 -0.07 -0.03 0.07 -0.04 3.65 3.58 1rw5A16 SER 155 H -0.15 0.12 -0.27 -0.55 8.46 7.62 1rw5A16 SER 155 HA -0.16 0.14 0.52 -0.75 4.49 4.24 1rw5A16 SER 155 HB2 -0.08 0.21 -0.20 -0.04 3.95 3.84 1rw5A16 SER 155 HB3 -0.06 -0.08 -0.01 -0.04 3.93 3.74 1rw5A16 LEU 156 H -0.15 0.24 0.08 -0.55 8.37 7.99 1rw5A16 LEU 156 HA -0.03 0.10 0.41 -0.75 4.35 4.08 1rw5A16 LEU 156 HB2 0.00 -0.02 0.10 -0.04 1.64 1.69 1rw5A16 LEU 156 HB3 0.09 0.07 -0.02 -0.04 1.64 1.74 1rw5A16 LEU 156 HG 0.05 0.02 0.02 -0.04 1.64 1.68 1rw5A16 LEU 156 HD13 0.16 0.00 -0.02 -0.04 0.93 1.03 1rw5A16 LEU 156 HD23 -0.50 -0.01 -0.06 -0.04 0.89 0.28 1rw5A16 GLN 157 H -0.02 0.01 -0.27 -0.55 8.47 7.65 1rw5A16 GLN 157 HA 0.02 0.08 0.26 -0.75 4.36 3.97 1rw5A16 GLN 157 HB2 -0.01 -0.04 -0.04 -0.04 2.15 2.02 1rw5A16 GLN 157 HB3 0.00 0.02 -0.01 -0.04 2.02 1.99 1rw5A16 GLN 157 HG2 0.02 0.05 0.01 -0.04 2.40 2.43 1rw5A16 GLN 157 HG3 0.00 -0.08 0.04 -0.04 2.39 2.31 1rw5A16 GLN 157 HE21 0.02 0.01 -0.00 -0.04 6.97 6.95 1rw5A16 GLN 157 HE22 0.01 0.01 -0.00 -0.04 7.69 7.67 1rw5A16 MET 158 H -0.03 0.20 -0.70 -0.55 8.47 7.39 1rw5A16 MET 158 HA -0.02 -0.09 0.34 -0.75 4.52 4.00 1rw5A16 MET 158 HB2 -0.04 -0.01 0.10 -0.04 2.15 2.17 1rw5A16 MET 158 HB3 -0.04 0.11 0.14 -0.04 2.03 2.20 1rw5A16 MET 158 HG2 -0.03 -0.20 -0.17 -0.04 2.63 2.19 1rw5A16 MET 158 HG3 -0.03 -0.00 0.03 -0.04 2.56 2.52 1rw5A16 MET 158 HE3 -0.06 -0.01 -0.26 -0.04 2.10 1.73 1rw5A16 ALA 159 H -0.01 0.07 0.24 -0.55 8.40 8.16 1rw5A16 ALA 159 HA 0.01 0.25 0.76 -0.75 4.34 4.62 1rw5A16 ALA 159 HB3 0.00 0.01 0.13 -0.04 1.41 1.51 1rw5A16 ASP 160 H -0.02 0.02 -0.27 -0.55 8.40 7.58 1rw5A16 ASP 160 HA -0.03 0.08 0.44 -0.75 4.63 4.37 1rw5A16 ASP 160 HB2 -0.04 -0.03 0.04 -0.04 2.71 2.65 1rw5A16 ASP 160 HB3 -0.05 -0.11 0.06 -0.04 2.70 2.56 1rw5A16 GLU 161 H -0.05 0.12 0.20 -0.55 8.60 8.33 1rw5A16 GLU 161 HA -0.03 0.21 0.51 -0.75 4.29 4.22 1rw5A16 GLU 161 HB2 -0.07 -0.11 0.23 -0.04 2.09 2.10 1rw5A16 GLU 161 HB3 -0.06 0.07 0.05 -0.04 1.99 2.02 1rw5A16 GLU 161 HG2 -0.06 0.08 0.06 -0.04 2.34 2.38 1rw5A16 GLU 161 HG3 -0.04 -0.02 0.14 -0.04 2.34 2.38 1rw5A16 GLU 162 H -0.12 0.12 0.10 -0.55 8.60 8.15 1rw5A16 GLU 162 HA -0.23 0.13 0.41 -0.75 4.29 3.85 1rw5A16 GLU 162 HB2 -0.28 -0.05 0.10 -0.04 2.09 1.82 1rw5A16 GLU 162 HB3 -0.83 0.06 0.01 -0.04 1.99 1.18 1rw5A16 GLU 162 HG2 -0.33 0.06 0.06 -0.04 2.34 2.09 1rw5A16 GLU 162 HG3 -0.19 -0.06 0.11 -0.04 2.34 2.16 1rw5A16 SER 163 H -0.09 0.03 -0.28 -0.55 8.46 7.57 1rw5A16 SER 163 HA 0.04 0.10 0.39 -0.75 4.49 4.26 1rw5A16 SER 163 HB2 -0.03 0.01 -0.04 -0.04 3.95 3.85 1rw5A16 SER 163 HB3 -0.01 0.05 0.01 -0.04 3.93 3.93 1rw5A16 ARG 164 H -0.02 0.26 -0.44 -0.55 8.46 7.71 1rw5A16 ARG 164 HA -0.16 0.01 0.36 -0.75 4.34 3.79 1rw5A16 ARG 164 HB2 -0.02 0.21 0.08 -0.04 1.90 2.13 1rw5A16 ARG 164 HB3 0.03 0.07 0.08 -0.04 1.80 1.93 1rw5A16 ARG 164 HG2 0.16 0.03 -0.04 -0.04 1.67 1.78 1rw5A16 ARG 164 HG3 -0.46 -0.15 -0.09 -0.04 1.67 0.93 1rw5A16 ARG 164 HD2 -0.21 -0.12 0.03 -0.04 3.22 2.88 1rw5A16 ARG 164 HD3 -0.09 -0.01 0.07 -0.04 3.22 3.14 1rw5A16 LEU 165 H 0.12 0.40 -0.38 -0.55 8.37 7.96 1rw5A16 LEU 165 HA 0.49 0.00 0.35 -0.75 4.35 4.44 1rw5A16 LEU 165 HB2 0.50 0.17 0.09 -0.04 1.64 2.36 1rw5A16 LEU 165 HB3 0.45 -0.06 -0.01 -0.04 1.64 1.98 1rw5A16 LEU 165 HG 0.18 0.32 0.12 -0.04 1.64 2.21 1rw5A16 LEU 165 HD13 0.22 -0.01 -0.07 -0.04 0.93 1.02 1rw5A16 LEU 165 HD23 0.41 -0.03 -0.07 -0.04 0.89 1.16 1rw5A16 SER 166 H 0.23 0.40 -0.35 -0.55 8.46 8.19 1rw5A16 SER 166 HA 0.15 -0.01 0.41 -0.75 4.49 4.29 1rw5A16 SER 166 HB2 0.10 0.17 0.14 -0.04 3.95 4.32 1rw5A16 SER 166 HB3 0.10 -0.06 0.07 -0.04 3.93 4.00 1rw5A16 ALA 167 H -0.08 0.39 -0.27 -0.55 8.40 7.90 1rw5A16 ALA 167 HA 0.00 -0.08 0.40 -0.75 4.34 3.90 1rw5A16 ALA 167 HB3 -0.50 0.03 0.13 -0.04 1.41 1.02 1rw5A16 TYR 168 H -0.32 0.43 -0.15 -0.55 8.29 7.70 1rw5A16 TYR 168 HA -0.02 0.10 0.86 -0.75 4.56 4.75 1rw5A16 TYR 168 HB2 -0.75 0.05 0.04 -0.04 3.06 2.35 1rw5A16 TYR 168 HB3 -0.45 -0.04 0.08 -0.04 2.98 2.53 1rw5A16 TYR 168 HD2 -0.02 0.03 -0.24 -0.04 7.15 6.87 1rw5A16 TYR 168 HE2 0.14 0.00 -0.11 -0.04 6.85 6.85 1rw5A16 TYR 169 H 0.25 0.80 0.10 -0.55 8.29 8.88 1rw5A16 TYR 169 HA 0.22 0.01 0.42 -0.75 4.56 4.46 1rw5A16 TYR 169 HB2 0.28 0.05 0.07 -0.04 3.06 3.42 1rw5A16 TYR 169 HB3 0.08 -0.03 0.09 -0.04 2.98 3.08 1rw5A16 TYR 169 HD2 0.22 -0.01 -0.12 -0.04 7.15 7.20 1rw5A16 TYR 169 HE2 0.07 0.16 -0.06 -0.04 6.85 6.97 1rw5A16 ASN 170 H 0.17 0.49 -0.17 -0.55 8.53 8.48 1rw5A16 ASN 170 HA 0.00 0.07 0.44 -0.75 4.76 4.52 1rw5A16 ASN 170 HB2 0.14 0.11 0.09 -0.04 2.88 3.18 1rw5A16 ASN 170 HB3 0.09 -0.08 -0.02 -0.04 2.79 2.73 1rw5A16 ASN 170 HD21 0.10 -0.06 -0.02 -0.04 7.03 7.01 1rw5A16 ASN 170 HD22 0.07 -0.05 0.02 -0.04 7.74 7.74 1rw5A16 LEU 171 H 0.13 0.22 -0.33 -0.55 8.37 7.83 1rw5A16 LEU 171 HA 0.37 0.03 0.52 -0.75 4.35 4.51 1rw5A16 LEU 171 HB2 0.21 0.01 0.24 -0.04 1.64 2.06 1rw5A16 LEU 171 HB3 0.36 -0.02 0.02 -0.04 1.64 1.95 1rw5A16 LEU 171 HG 0.36 0.07 0.10 -0.04 1.64 2.13 1rw5A16 LEU 171 HD13 0.67 -0.01 0.05 -0.04 0.93 1.59 1rw5A16 LEU 171 HD23 0.49 -0.02 -0.05 -0.04 0.89 1.27 1rw5A16 LEU 172 H -0.14 0.52 0.13 -0.55 8.37 8.34 1rw5A16 LEU 172 HA -0.40 -0.01 0.37 -0.75 4.35 3.55 1rw5A16 LEU 172 HB2 -0.49 0.14 0.13 -0.04 1.64 1.38 1rw5A16 LEU 172 HB3 -0.17 -0.05 0.06 -0.04 1.64 1.44 1rw5A16 LEU 172 HG -0.13 -0.03 0.17 -0.04 1.64 1.61 1rw5A16 LEU 172 HD13 -0.22 -0.00 -0.04 -0.04 0.93 0.62 1rw5A16 LEU 172 HD23 -0.14 -0.01 -0.04 -0.04 0.89 0.65 1rw5A16 HIS 173 H -0.82 0.39 -0.40 -0.55 8.41 7.03 1rw5A16 HIS 173 HA -1.07 0.02 0.48 -0.75 4.63 3.30 1rw5A16 HIS 173 HB2 -1.20 0.04 0.20 -0.04 3.26 2.26 1rw5A16 HIS 173 HB3 -0.50 0.05 0.21 -0.04 3.20 2.91 1rw5A16 HIS 173 HD2 -0.12 -0.05 -0.27 -0.04 6.97 6.49 1rw5A16 HIS 173 HE1 0.06 -0.10 0.11 -0.04 7.75 7.78 1rw5A16 CYS 174 H -0.11 0.45 -0.11 -0.55 8.50 8.18 1rw5A16 CYS 174 HA 0.09 -0.01 0.52 -0.75 4.58 4.42 1rw5A16 CYS 174 HB2 0.20 0.36 0.32 -0.04 2.97 3.82 1rw5A16 CYS 174 HB3 0.56 -0.13 0.06 -0.04 2.97 3.43 1rw5A16 LEU 175 H -0.54 0.73 -0.28 -0.55 8.37 7.74 1rw5A16 LEU 175 HA -1.89 -0.05 0.35 -0.75 4.35 2.02 1rw5A16 LEU 175 HB2 -1.01 0.15 0.03 -0.04 1.64 0.76 1rw5A16 LEU 175 HB3 -0.62 0.11 0.07 -0.04 1.64 1.15 1rw5A16 LEU 175 HG -1.52 -0.03 -0.01 -0.04 1.64 0.03 1rw5A16 LEU 175 HD13 -0.37 -0.01 -0.06 -0.04 0.93 0.46 1rw5A16 LEU 175 HD23 -0.83 -0.01 0.00 -0.04 0.89 0.01 1rw5A16 ARG 176 H -0.41 0.48 -0.35 -0.55 8.46 7.64 1rw5A16 ARG 176 HA -0.21 0.01 0.41 -0.75 4.34 3.79 1rw5A16 ARG 176 HB2 -0.22 0.18 0.11 -0.04 1.90 1.92 1rw5A16 ARG 176 HB3 -0.24 -0.02 0.19 -0.04 1.80 1.69 1rw5A16 ARG 176 HG2 -0.20 -0.06 -0.12 -0.04 1.67 1.25 1rw5A16 ARG 176 HG3 -0.31 -0.02 -0.23 -0.04 1.67 1.08 1rw5A16 ARG 176 HD2 -0.21 -0.06 0.02 -0.04 3.22 2.93 1rw5A16 ARG 176 HD3 -0.06 0.07 0.03 -0.04 3.22 3.22 1rw5A16 ARG 177 H -0.14 0.46 0.09 -0.55 8.46 8.32 1rw5A16 ARG 177 HA 0.05 0.01 0.40 -0.75 4.34 4.05 1rw5A16 ARG 177 HB2 0.05 0.04 0.16 -0.04 1.90 2.11 1rw5A16 ARG 177 HB3 0.05 -0.02 0.04 -0.04 1.80 1.83 1rw5A16 ARG 177 HG2 -0.01 -0.03 0.07 -0.04 1.67 1.66 1rw5A16 ARG 177 HG3 -0.13 0.11 0.14 -0.04 1.67 1.75 1rw5A16 ARG 177 HD2 0.16 0.02 0.05 -0.04 3.22 3.41 1rw5A16 ARG 177 HD3 0.09 -0.03 0.03 -0.04 3.22 3.27 1rw5A16 ASP 178 H 0.03 0.65 -0.21 -0.55 8.40 8.33 1rw5A16 ASP 178 HA 0.12 -0.02 0.44 -0.75 4.63 4.42 1rw5A16 ASP 178 HB2 0.31 0.18 0.11 -0.04 2.71 3.27 1rw5A16 ASP 178 HB3 0.49 -0.08 0.01 -0.04 2.70 3.08 1rw5A16 SER 179 H -0.06 0.55 -0.28 -0.55 8.46 8.12 1rw5A16 SER 179 HA 0.02 -0.04 0.40 -0.75 4.49 4.11 1rw5A16 SER 179 HB2 -0.17 0.17 0.17 -0.04 3.95 4.07 1rw5A16 SER 179 HB3 0.06 0.10 0.17 -0.04 3.93 4.21 1rw5A16 HIS 180 H 0.13 0.46 -0.42 -0.55 8.41 8.04 1rw5A16 HIS 180 HA -0.28 0.03 0.49 -0.75 4.63 4.12 1rw5A16 HIS 180 HB2 -0.28 0.03 0.10 -0.04 3.26 3.06 1rw5A16 HIS 180 HB3 -0.11 0.16 0.15 -0.04 3.20 3.36 1rw5A16 HIS 180 HD2 -0.12 0.01 -0.09 -0.04 6.97 6.73 1rw5A16 HIS 180 HE1 -0.15 0.00 -0.02 -0.04 7.75 7.54 1rw5A16 LYS 181 H -0.02 0.47 -0.11 -0.55 8.42 8.21 1rw5A16 LYS 181 HA -0.43 -0.01 0.39 -0.75 4.32 3.51 1rw5A16 LYS 181 HB2 0.00 0.16 0.22 -0.04 1.87 2.21 1rw5A16 LYS 181 HB3 -0.13 -0.05 -0.00 -0.04 1.79 1.56 1rw5A16 LYS 181 HG2 -0.06 -0.06 0.02 -0.04 1.46 1.33 1rw5A16 LYS 181 HG3 0.03 0.24 0.06 -0.04 1.46 1.75 1rw5A16 LYS 181 HD2 0.07 0.01 -0.05 -0.04 1.69 1.67 1rw5A16 LYS 181 HD3 0.06 -0.01 -0.08 -0.04 1.68 1.62 1rw5A16 LYS 181 HE2 0.12 -0.04 0.01 -0.04 2.99 3.04 1rw5A16 LYS 181 HE3 0.15 -0.01 -0.04 -0.04 2.99 3.05 1rw5A16 ILE 182 H -0.05 0.60 -0.14 -0.55 8.25 8.12 1rw5A16 ILE 182 HA 0.16 -0.02 0.38 -0.75 4.18 3.95 1rw5A16 ILE 182 HB 0.02 0.14 0.08 -0.04 1.89 2.08 1rw5A16 ILE 182 HG12 0.14 -0.07 0.03 -0.04 1.49 1.54 1rw5A16 ILE 182 HG13 0.10 0.33 0.07 -0.04 1.21 1.67 1rw5A16 ILE 182 HG23 0.08 -0.02 0.04 -0.04 0.93 0.98 1rw5A16 ILE 182 HD13 0.15 -0.01 -0.08 -0.04 0.88 0.89 1rw5A16 ASP 183 H -0.16 0.40 -0.42 -0.55 8.40 7.67 1rw5A16 ASP 183 HA -0.08 -0.01 0.42 -0.75 4.63 4.21 1rw5A16 ASP 183 HB2 -0.07 0.14 -0.02 -0.04 2.71 2.72 1rw5A16 ASP 183 HB3 -0.35 0.11 0.14 -0.04 2.70 2.57 1rw5A16 ASN 184 H -0.49 0.73 -0.10 -0.55 8.53 8.12 1rw5A16 ASN 184 HA -0.27 -0.01 0.42 -0.75 4.76 4.15 1rw5A16 ASN 184 HB2 -0.68 0.13 0.19 -0.04 2.88 2.48 1rw5A16 ASN 184 HB3 -0.29 -0.11 0.02 -0.04 2.79 2.37 1rw5A16 ASN 184 HD21 -0.33 -0.04 0.02 -0.04 7.03 6.64 1rw5A16 ASN 184 HD22 -0.77 -0.03 -0.03 -0.04 7.74 6.87 1rw5A16 TYR 185 H -0.60 0.61 -0.13 -0.55 8.29 7.62 1rw5A16 TYR 185 HA 0.08 -0.03 0.42 -0.75 4.56 4.28 1rw5A16 TYR 185 HB2 -0.12 0.14 0.13 -0.04 3.06 3.17 1rw5A16 TYR 185 HB3 -0.24 -0.08 0.03 -0.04 2.98 2.65 1rw5A16 TYR 185 HD2 -0.31 -0.05 -0.02 -0.04 7.15 6.73 1rw5A16 TYR 185 HE2 -0.17 -0.04 -0.11 -0.04 6.85 6.49 1rw5A16 LEU 186 H 0.06 0.47 -0.19 -0.55 8.37 8.17 1rw5A16 LEU 186 HA 0.24 -0.04 0.37 -0.75 4.35 4.17 1rw5A16 LEU 186 HB2 -0.03 0.21 0.21 -0.04 1.64 1.99 1rw5A16 LEU 186 HB3 -0.12 -0.07 0.02 -0.04 1.64 1.43 1rw5A16 LEU 186 HG -0.06 0.11 -0.08 -0.04 1.64 1.57 1rw5A16 LEU 186 HD13 -0.11 -0.04 -0.09 -0.04 0.93 0.65 1rw5A16 LEU 186 HD23 0.11 0.06 -0.01 -0.04 0.89 1.02 1rw5A16 LYS 187 H 0.02 0.42 -0.34 -0.55 8.42 7.97 1rw5A16 LYS 187 HA 0.06 0.00 0.41 -0.75 4.32 4.04 1rw5A16 LYS 187 HB2 -0.00 0.18 0.20 -0.04 1.87 2.21 1rw5A16 LYS 187 HB3 0.01 -0.05 0.07 -0.04 1.79 1.78 1rw5A16 LYS 187 HG2 -0.03 -0.05 0.05 -0.04 1.46 1.38 1rw5A16 LYS 187 HG3 -0.07 0.31 0.14 -0.04 1.46 1.80 1rw5A16 LYS 187 HD2 -0.09 -0.03 0.03 -0.04 1.69 1.56 1rw5A16 LYS 187 HD3 -0.04 -0.04 0.02 -0.04 1.68 1.57 1rw5A16 LYS 187 HE2 -0.09 0.05 -0.03 -0.04 2.99 2.88 1rw5A16 LYS 187 HE3 -0.13 -0.03 -0.08 -0.04 2.99 2.70 1rw5A16 LEU 188 H 0.16 0.42 -0.17 -0.55 8.37 8.23 1rw5A16 LEU 188 HA 0.10 -0.00 0.45 -0.75 4.35 4.15 1rw5A16 LEU 188 HB2 0.38 0.10 0.17 -0.04 1.64 2.25 1rw5A16 LEU 188 HB3 0.14 -0.03 0.01 -0.04 1.64 1.72 1rw5A16 LEU 188 HG 0.18 0.25 0.11 -0.04 1.64 2.15 1rw5A16 LEU 188 HD13 0.37 -0.02 -0.02 -0.04 0.93 1.21 1rw5A16 LEU 188 HD23 0.08 -0.02 -0.01 -0.04 0.89 0.90 1rw5A16 LEU 189 H 0.27 0.65 -0.03 -0.55 8.37 8.72 1rw5A16 LEU 189 HA 0.09 0.01 0.36 -0.75 4.35 4.05 1rw5A16 LEU 189 HB2 0.39 0.10 0.13 -0.04 1.64 2.23 1rw5A16 LEU 189 HB3 0.18 -0.03 -0.06 -0.04 1.64 1.69 1rw5A16 LEU 189 HG 0.18 -0.02 -0.00 -0.04 1.64 1.75 1rw5A16 LEU 189 HD13 0.33 0.01 -0.13 -0.04 0.93 1.10 1rw5A16 LEU 189 HD23 0.07 -0.01 -0.04 -0.04 0.89 0.87 1rw5A16 LYS 190 H 0.35 0.59 -0.36 -0.55 8.42 8.45 1rw5A16 LYS 190 HA 0.15 -0.05 0.37 -0.75 4.32 4.04 1rw5A16 LYS 190 HB2 0.40 0.07 0.10 -0.04 1.87 2.40 1rw5A16 LYS 190 HB3 0.18 0.18 0.11 -0.04 1.79 2.21 1rw5A16 LYS 190 HG2 0.18 -0.05 -0.21 -0.04 1.46 1.34 1rw5A16 LYS 190 HG3 0.41 -0.06 0.01 -0.04 1.46 1.78 1rw5A16 LYS 190 HD2 0.12 0.00 -0.02 -0.04 1.69 1.76 1rw5A16 LYS 190 HD3 0.07 0.05 -0.03 -0.04 1.68 1.73 1rw5A16 LYS 190 HE2 0.12 -0.02 -0.05 -0.04 2.99 3.00 1rw5A16 LYS 190 HE3 0.16 -0.02 -0.02 -0.04 2.99 3.06 1rw5A16 CYS 191 H 0.10 0.41 -0.27 -0.55 8.50 8.19 1rw5A16 CYS 191 HA 0.09 -0.08 0.15 -0.75 4.58 4.00 1rw5A16 CYS 191 HB2 0.03 -0.33 -0.17 -0.04 2.97 2.46 1rw5A16 CYS 191 HB3 0.04 0.21 -0.26 -0.04 2.97 2.92 1rw5A16 ARG 192 H 0.01 0.21 -0.57 -0.55 8.46 7.56 1rw5A16 ARG 192 HA -0.01 0.31 0.91 -0.75 4.34 4.80 1rw5A16 ARG 192 HB2 -0.02 -0.04 -0.05 -0.04 1.90 1.75 1rw5A16 ARG 192 HB3 -0.03 -0.04 0.02 -0.04 1.80 1.71 1rw5A16 ARG 192 HG2 -0.04 -0.07 -0.02 -0.04 1.67 1.50 1rw5A16 ARG 192 HG3 -0.03 0.02 -0.00 -0.04 1.67 1.61 1rw5A16 ARG 192 HD2 -0.01 0.16 0.15 -0.04 3.22 3.47 1rw5A16 ARG 192 HD3 -0.02 -0.05 0.03 -0.04 3.22 3.14 1rw5A16 ILE 193 H -0.11 0.72 0.19 -0.55 8.25 8.51 1rw5A16 ILE 193 HA -0.15 0.04 0.49 -0.75 4.18 3.81 1rw5A16 ILE 193 HB -0.40 -0.02 0.07 -0.04 1.89 1.50 1rw5A16 ILE 193 HG12 -0.40 -0.04 -0.15 -0.04 1.49 0.86 1rw5A16 ILE 193 HG13 -0.24 0.01 0.05 -0.04 1.21 0.99 1rw5A16 ILE 193 HG23 -0.93 -0.04 -0.07 -0.04 0.93 -0.15 1rw5A16 ILE 193 HD13 -0.71 -0.03 -0.06 -0.04 0.88 0.04 1rw5A16 ILE 194 H -0.07 0.28 -0.08 -0.55 8.25 7.83 1rw5A16 ILE 194 HA -0.06 0.15 0.87 -0.75 4.18 4.38 1rw5A16 ILE 194 HB 0.05 0.01 0.07 -0.04 1.89 1.97 1rw5A16 ILE 194 HG12 -0.02 -0.06 -0.01 -0.04 1.49 1.35 1rw5A16 ILE 194 HG13 -0.16 0.09 -0.70 -0.04 1.21 0.40 1rw5A16 ILE 194 HG23 0.01 -0.03 -0.07 -0.04 0.93 0.80 1rw5A16 ILE 194 HD13 0.06 -0.01 -0.05 -0.04 0.88 0.83 1rw5A16 HIS 195 H 0.11 0.34 0.10 -0.55 8.41 8.42 1rw5A16 HIS 195 HA -0.00 0.09 0.63 -0.75 4.63 4.60 1rw5A16 HIS 195 HB2 0.02 0.04 -0.03 -0.04 3.26 3.26 1rw5A16 HIS 195 HB3 0.01 -0.01 -0.13 -0.04 3.20 3.03 1rw5A16 HIS 195 HD2 0.03 -0.02 -0.08 -0.04 6.97 6.86 1rw5A16 HIS 195 HE1 0.01 -0.02 0.02 -0.04 7.75 7.72 1rw5A16 ASN 196 H 0.20 -0.02 0.09 -0.55 8.53 8.25 1rw5A16 ASN 196 HA 0.02 0.26 0.84 -0.75 4.76 5.12 1rw5A16 ASN 196 HB2 0.06 -0.15 0.23 -0.04 2.88 2.99 1rw5A16 ASN 196 HB3 0.02 0.01 0.07 -0.04 2.79 2.84 1rw5A16 ASN 196 HD21 0.00 -0.04 0.04 -0.04 7.03 7.00 1rw5A16 ASN 196 HD22 -0.03 0.01 0.00 -0.04 7.74 7.68 1rw5A16 ASN 197 H 0.09 0.07 0.15 -0.55 8.53 8.30 1rw5A16 ASN 197 HA 0.03 0.20 0.96 -0.75 4.76 5.19 1rw5A16 ASN 197 HB2 0.02 0.01 0.02 -0.04 2.88 2.90 1rw5A16 ASN 197 HB3 0.03 -0.03 0.19 -0.04 2.79 2.94 1rw5A16 ASN 197 HD21 0.01 -0.02 -0.05 -0.04 7.03 6.92 1rw5A16 ASN 197 HD22 0.01 0.01 -0.05 -0.04 7.74 7.67 1rw5A16 ASN 198 H 0.02 0.17 0.08 -0.55 8.53 8.26 1rw5A16 ASN 198 HA -0.02 0.08 0.42 -0.75 4.76 4.48 1rw5A16 ASN 198 HB2 -0.10 0.07 -0.34 -0.04 2.88 2.47 1rw5A16 ASN 198 HB3 -0.02 -0.02 -0.06 -0.04 2.79 2.65 1rw5A16 ASN 198 HD21 -0.29 -0.02 -0.03 -0.04 7.03 6.65 1rw5A16 ASN 198 HD22 -0.15 -0.02 0.02 -0.04 7.74 7.55 1rw5A16 CYS 199 H 0.01 0.16 0.06 -0.55 8.50 8.18 1rw5A16 CYS 199 HA 0.02 0.24 0.60 -0.75 4.58 4.69 1rw5A16 CYS 199 HB2 0.04 -0.02 0.07 -0.04 2.97 3.02 1rw5A16 CYS 199 HB3 0.05 0.16 -0.01 -0.04 2.97 3.13