============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 8 1.000 -1.253 -7.347 -7.494 -99.200 -91.000 TYR 12 0.840 3.834 -7.779 4.390 -99.200 -91.000 HIS 19 0.900 -2.677 -11.327 7.951 -99.200 -91.000 PHE 20 1.000 1.033 -11.860 1.822 -99.200 -91.000 HIS 47 0.900 2.768 5.839 8.284 -99.200 -91.000 TRP 52 1.040 11.690 -0.630 -4.455 -99.200 -91.000 TRP6 52 1.020 12.049 1.680 -4.297 -99.200 -91.000 PHE 66 1.000 -2.734 2.170 -10.875 -99.200 -91.000 PHE 72 1.000 7.005 2.335 -3.443 -99.200 -91.000 PHE 81 1.000 1.459 -0.325 -1.168 -99.200 -91.000 PHE 82 1.000 5.778 -2.317 4.441 -99.200 -91.000 HIS 85 0.900 -2.634 0.391 14.567 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2uwqA18 GLY -2 HA2 0.00 0.00 0.13 -0.51 4.01 3.63 2uwqA18 GLY -2 HA3 0.00 -0.11 0.23 -0.51 4.01 3.62 2uwqA18 GLY -1 H 0.00 0.10 0.09 -0.55 8.43 8.07 2uwqA18 GLY -1 HA2 0.00 0.07 0.43 -0.51 4.01 4.01 2uwqA18 GLY -1 HA3 0.00 0.00 0.29 -0.51 4.01 3.80 2uwqA18 SER 0 H 0.00 0.03 -0.18 -0.55 8.46 7.76 2uwqA18 SER 0 HA -0.00 0.12 0.67 -0.75 4.49 4.52 2uwqA18 SER 0 HB2 0.00 -0.05 -0.00 -0.04 3.95 3.86 2uwqA18 SER 0 HB3 -0.00 0.03 -0.05 -0.04 3.93 3.87 2uwqA18 MET 1 H -0.01 0.12 0.14 -0.55 8.47 8.18 2uwqA18 MET 1 HA -0.01 0.03 0.41 -0.75 4.52 4.21 2uwqA18 MET 1 HB2 -0.02 -0.00 0.18 -0.04 2.15 2.26 2uwqA18 MET 1 HB3 -0.03 -0.01 0.03 -0.04 2.03 1.98 2uwqA18 MET 1 HG2 -0.04 0.02 -0.01 -0.04 2.63 2.55 2uwqA18 MET 1 HG3 -0.02 0.02 0.03 -0.04 2.56 2.55 2uwqA18 MET 1 HE3 -0.02 0.01 0.02 -0.04 2.10 2.06 2uwqA18 MET 2 H 0.01 0.21 0.27 -0.55 8.47 8.41 2uwqA18 MET 2 HA 0.02 0.12 0.77 -0.75 4.52 4.67 2uwqA18 MET 2 HB2 0.04 -0.03 0.06 -0.04 2.15 2.18 2uwqA18 MET 2 HB3 0.02 0.03 -0.19 -0.04 2.03 1.85 2uwqA18 MET 2 HG2 0.03 0.09 0.03 -0.04 2.63 2.73 2uwqA18 MET 2 HG3 0.06 0.05 0.03 -0.04 2.56 2.65 2uwqA18 MET 2 HE3 0.08 -0.00 -0.02 -0.04 2.10 2.12 2uwqA18 PRO 3 HA 0.35 0.02 0.37 -0.51 4.44 4.67 2uwqA18 PRO 3 HB2 0.26 0.10 0.02 -0.04 2.28 2.62 2uwqA18 PRO 3 HB3 0.33 -0.05 0.12 -0.04 2.02 2.38 2uwqA18 PRO 3 HG2 0.09 0.06 -0.05 -0.04 2.03 2.08 2uwqA18 PRO 3 HG3 0.09 0.01 0.02 -0.04 2.03 2.12 2uwqA18 PRO 3 HD2 0.05 0.13 0.20 -0.04 3.68 4.02 2uwqA18 PRO 3 HD3 0.05 0.12 0.15 -0.04 3.65 3.93 2uwqA18 MET 4 H 0.22 0.18 0.20 -0.55 8.47 8.52 2uwqA18 MET 4 HA 0.20 0.24 0.73 -0.75 4.52 4.93 2uwqA18 MET 4 HB2 -0.16 -0.09 0.03 -0.04 2.15 1.89 2uwqA18 MET 4 HB3 -0.08 -0.07 0.21 -0.04 2.03 2.04 2uwqA18 MET 4 HG2 0.27 0.19 -0.58 -0.04 2.63 2.48 2uwqA18 MET 4 HG3 0.20 -0.05 -0.06 -0.04 2.56 2.60 2uwqA18 MET 4 HE3 -0.06 -0.01 0.01 -0.04 2.10 1.99 2uwqA18 PHE 5 H -0.10 0.27 0.22 -0.55 8.34 8.18 2uwqA18 PHE 5 HA -0.26 0.07 0.95 -0.75 4.62 4.63 2uwqA18 PHE 5 HB2 -0.15 0.02 -0.43 -0.04 3.15 2.54 2uwqA18 PHE 5 HB3 -0.11 -0.00 -0.31 -0.04 3.06 2.60 2uwqA18 PHE 5 HD2 -0.10 -0.09 -0.18 -0.04 7.28 6.87 2uwqA18 PHE 5 HE2 -0.07 0.03 -0.07 -0.04 7.38 7.23 2uwqA18 PHE 5 HZ -0.06 0.05 -0.05 -0.04 7.32 7.22 2uwqA18 LEU 6 H -0.23 0.51 0.34 -0.55 8.37 8.45 2uwqA18 LEU 6 HA -0.72 0.21 0.94 -0.75 4.35 4.03 2uwqA18 LEU 6 HB2 -2.69 0.06 -0.06 -0.04 1.64 -1.10 2uwqA18 LEU 6 HB3 -1.02 0.01 -0.10 -0.04 1.64 0.49 2uwqA18 LEU 6 HG -0.42 0.04 0.20 -0.04 1.64 1.43 2uwqA18 LEU 6 HD13 -0.44 0.01 -0.23 -0.04 0.93 0.23 2uwqA18 LEU 6 HD23 -0.22 -0.01 -0.01 -0.04 0.89 0.61 2uwqA18 THR 7 H -0.44 0.23 0.11 -0.55 8.28 7.64 2uwqA18 THR 7 HA -0.05 0.10 0.81 -0.75 4.39 4.49 2uwqA18 THR 7 HB -0.14 0.03 0.16 -0.04 4.32 4.32 2uwqA18 THR 7 HG23 -0.17 0.02 -0.21 -0.04 1.22 0.82 2uwqA18 VAL 8 H 0.03 0.70 0.18 -0.55 8.24 8.60 2uwqA18 VAL 8 HA 0.17 0.12 0.60 -0.75 4.13 4.27 2uwqA18 VAL 8 HB 0.07 0.06 -0.01 -0.04 2.12 2.20 2uwqA18 VAL 8 HG13 0.14 0.00 -0.17 -0.04 0.97 0.90 2uwqA18 VAL 8 HG23 0.03 -0.02 -0.09 -0.04 0.95 0.84 2uwqA18 TYR 9 H 0.26 0.07 0.14 -0.55 8.29 8.20 2uwqA18 TYR 9 HA 0.11 0.20 1.24 -0.75 4.56 5.35 2uwqA18 TYR 9 HB2 0.23 -0.09 0.34 -0.04 3.06 3.51 2uwqA18 TYR 9 HB3 0.17 0.04 0.07 -0.04 2.98 3.23 2uwqA18 TYR 9 HD2 0.11 -0.13 -0.26 -0.04 7.15 6.84 2uwqA18 TYR 9 HE2 0.04 0.02 -0.22 -0.04 6.85 6.65 2uwqA18 LEU 10 H -0.21 0.42 0.04 -0.55 8.37 8.08 2uwqA18 LEU 10 HA -0.05 0.10 0.80 -0.75 4.35 4.45 2uwqA18 LEU 10 HB2 -1.30 -0.05 -0.05 -0.04 1.64 0.20 2uwqA18 LEU 10 HB3 -0.29 0.03 -0.04 -0.04 1.64 1.30 2uwqA18 LEU 10 HG -0.18 -0.02 -0.30 -0.04 1.64 1.09 2uwqA18 LEU 10 HD13 -0.51 -0.00 -0.43 -0.04 0.93 -0.06 2uwqA18 LEU 10 HD23 -0.15 0.02 -0.09 -0.04 0.89 0.63 2uwqA18 SER 11 H 0.03 0.14 0.16 -0.55 8.46 8.25 2uwqA18 SER 11 HA 0.03 0.03 0.33 -0.75 4.49 4.13 2uwqA18 SER 11 HB2 0.05 -0.02 -0.36 -0.04 3.95 3.58 2uwqA18 SER 11 HB3 0.07 0.08 0.13 -0.04 3.93 4.18 2uwqA18 ASN 12 H 0.05 0.08 0.13 -0.55 8.53 8.23 2uwqA18 ASN 12 HA 0.07 -0.01 0.37 -0.75 4.76 4.44 2uwqA18 ASN 12 HB2 0.04 -0.04 0.18 -0.04 2.88 3.02 2uwqA18 ASN 12 HB3 0.07 -0.01 0.16 -0.04 2.79 2.97 2uwqA18 ASN 12 HD21 0.08 0.19 -0.27 -0.04 7.03 6.98 2uwqA18 ASN 12 HD22 0.04 -0.03 -0.03 -0.04 7.74 7.69 2uwqA18 ASN 13 H 0.14 0.09 0.28 -0.55 8.53 8.49 2uwqA18 ASN 13 HA 0.46 0.03 0.34 -0.75 4.76 4.84 2uwqA18 ASN 13 HB2 0.30 0.00 -0.05 -0.04 2.88 3.09 2uwqA18 ASN 13 HB3 0.36 0.02 0.10 -0.04 2.79 3.23 2uwqA18 ASN 13 HD21 0.11 0.11 0.07 -0.04 7.03 7.28 2uwqA18 ASN 13 HD22 -0.01 -0.03 0.01 -0.04 7.74 7.68 2uwqA18 GLU 14 H 0.49 0.06 0.13 -0.55 8.60 8.73 2uwqA18 GLU 14 HA 0.26 0.06 0.42 -0.75 4.29 4.28 2uwqA18 GLU 14 HB2 0.14 0.15 -0.37 -0.04 2.09 1.98 2uwqA18 GLU 14 HB3 0.13 -0.04 -0.03 -0.04 1.99 2.01 2uwqA18 GLU 14 HG2 0.12 0.04 0.22 -0.04 2.34 2.67 2uwqA18 GLU 14 HG3 0.09 -0.01 0.00 -0.04 2.34 2.37 2uwqA18 GLN 15 H 0.15 0.08 0.23 -0.55 8.47 8.38 2uwqA18 GLN 15 HA 0.21 0.20 0.74 -0.75 4.36 4.76 2uwqA18 GLN 15 HB2 0.03 0.00 0.12 -0.04 2.15 2.26 2uwqA18 GLN 15 HB3 0.10 0.07 -0.06 -0.04 2.02 2.09 2uwqA18 GLN 15 HG2 0.07 -0.02 -0.06 -0.04 2.40 2.34 2uwqA18 GLN 15 HG3 0.02 0.03 -0.05 -0.04 2.39 2.35 2uwqA18 GLN 15 HE21 0.05 0.01 -0.05 -0.04 6.97 6.93 2uwqA18 GLN 15 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.64 2uwqA18 HIS 16 H 0.07 -0.05 0.20 -0.55 8.41 8.09 2uwqA18 HIS 16 HA -0.42 0.20 0.98 -0.75 4.63 4.64 2uwqA18 HIS 16 HB2 -0.10 -0.03 0.07 -0.04 3.26 3.17 2uwqA18 HIS 16 HB3 -0.06 0.20 0.19 -0.04 3.20 3.50 2uwqA18 HIS 16 HD2 -0.04 -0.01 -0.08 -0.04 6.97 6.79 2uwqA18 HIS 16 HE1 -0.11 0.04 -0.06 -0.04 7.75 7.58 2uwqA18 PHE 17 H -0.63 0.30 0.25 -0.55 8.34 7.70 2uwqA18 PHE 17 HA -0.29 0.04 1.04 -0.75 4.62 4.66 2uwqA18 PHE 17 HB2 -0.17 0.02 -0.12 -0.04 3.15 2.84 2uwqA18 PHE 17 HB3 -1.20 -0.02 -0.24 -0.04 3.06 1.55 2uwqA18 PHE 17 HD2 -0.31 -0.08 -0.42 -0.04 7.28 6.44 2uwqA18 PHE 17 HE2 -0.03 -0.01 -0.02 -0.04 7.38 7.29 2uwqA18 PHE 17 HZ -0.01 -0.01 0.00 -0.04 7.32 7.26 2uwqA18 THR 18 H 0.12 0.91 0.20 -0.55 8.28 8.96 2uwqA18 THR 18 HA 0.10 0.15 0.98 -0.75 4.39 4.87 2uwqA18 THR 18 HB -0.00 0.05 -0.17 -0.04 4.32 4.15 2uwqA18 THR 18 HG23 0.01 -0.00 -0.13 -0.04 1.22 1.06 2uwqA18 GLU 19 H 0.15 0.18 0.13 -0.55 8.60 8.51 2uwqA18 GLU 19 HA 0.03 0.23 1.01 -0.75 4.29 4.80 2uwqA18 GLU 19 HB2 0.28 -0.01 -0.12 -0.04 2.09 2.20 2uwqA18 GLU 19 HB3 0.14 -0.02 -0.05 -0.04 1.99 2.01 2uwqA18 GLU 19 HG2 0.15 0.03 -0.05 -0.04 2.34 2.43 2uwqA18 GLU 19 HG3 0.22 0.01 0.04 -0.04 2.34 2.57 2uwqA18 VAL 20 H 0.03 0.44 0.25 -0.55 8.24 8.41 2uwqA18 VAL 20 HA 0.00 0.22 0.70 -0.75 4.13 4.30 2uwqA18 VAL 20 HB -0.02 -0.00 -0.10 -0.04 2.12 1.96 2uwqA18 VAL 20 HG13 -0.00 0.06 -0.22 -0.04 0.97 0.77 2uwqA18 VAL 20 HG23 -0.07 -0.04 -0.01 -0.04 0.95 0.79 2uwqA18 PRO 21 HA 0.07 0.16 0.73 -0.51 4.44 4.89 2uwqA18 PRO 21 HB2 -0.02 0.04 0.04 -0.04 2.28 2.30 2uwqA18 PRO 21 HB3 -0.10 0.03 -0.01 -0.04 2.02 1.89 2uwqA18 PRO 21 HG2 -0.03 0.02 0.17 -0.04 2.03 2.15 2uwqA18 PRO 21 HG3 -0.08 0.07 0.06 -0.04 2.03 2.04 2uwqA18 PRO 21 HD2 -0.02 0.09 0.17 -0.04 3.68 3.88 2uwqA18 PRO 21 HD3 -0.05 0.17 0.14 -0.04 3.65 3.87 2uwqA18 VAL 22 H -0.09 0.30 0.41 -0.55 8.24 8.30 2uwqA18 VAL 22 HA -0.00 0.16 1.07 -0.75 4.13 4.60 2uwqA18 VAL 22 HB -0.03 -0.03 0.04 -0.04 2.12 2.06 2uwqA18 VAL 22 HG13 -0.14 -0.00 0.06 -0.04 0.97 0.85 2uwqA18 VAL 22 HG23 -0.04 -0.02 -0.01 -0.04 0.95 0.84 2uwqA18 THR 23 H 0.07 0.12 0.24 -0.55 8.28 8.16 2uwqA18 THR 23 HA 0.44 0.17 0.76 -0.75 4.39 5.01 2uwqA18 THR 23 HB 0.12 0.09 0.13 -0.04 4.32 4.62 2uwqA18 THR 23 HG23 0.08 0.02 0.01 -0.04 1.22 1.28 2uwqA18 PRO 24 HA 0.23 -0.02 0.41 -0.51 4.44 4.56 2uwqA18 PRO 24 HB2 0.04 0.09 0.23 -0.04 2.28 2.60 2uwqA18 PRO 24 HB3 0.09 -0.04 0.12 -0.04 2.02 2.15 2uwqA18 PRO 24 HG2 -0.01 0.08 0.09 -0.04 2.03 2.15 2uwqA18 PRO 24 HG3 -0.17 0.07 0.09 -0.04 2.03 1.98 2uwqA18 PRO 24 HD2 0.08 0.13 0.16 -0.04 3.68 4.01 2uwqA18 PRO 24 HD3 0.06 0.12 0.21 -0.04 3.65 4.00 2uwqA18 GLU 25 H 0.10 0.74 0.09 -0.55 8.60 8.98 2uwqA18 GLU 25 HA 0.04 0.20 0.80 -0.75 4.29 4.57 2uwqA18 GLU 25 HB2 0.05 -0.07 -0.19 -0.04 2.09 1.84 2uwqA18 GLU 25 HB3 0.04 -0.02 0.02 -0.04 1.99 1.99 2uwqA18 GLU 25 HG2 0.03 0.01 0.04 -0.04 2.34 2.37 2uwqA18 GLU 25 HG3 0.03 0.07 -0.01 -0.04 2.34 2.39 2uwqA18 THR 26 H 0.05 0.10 0.23 -0.55 8.28 8.11 2uwqA18 THR 26 HA 0.03 0.22 0.76 -0.75 4.39 4.65 2uwqA18 THR 26 HB 0.02 -0.09 0.06 -0.04 4.32 4.26 2uwqA18 THR 26 HG23 0.02 0.04 0.01 -0.04 1.22 1.26 2uwqA18 ILE 27 H 0.03 0.26 0.16 -0.55 8.25 8.15 2uwqA18 ILE 27 HA 0.04 0.06 0.85 -0.75 4.18 4.37 2uwqA18 ILE 27 HB 0.05 0.10 -1.00 -0.04 1.89 1.00 2uwqA18 ILE 27 HG12 0.04 0.39 0.04 -0.04 1.49 1.92 2uwqA18 ILE 27 HG13 0.03 0.09 -0.19 -0.04 1.21 1.10 2uwqA18 ILE 27 HG23 0.05 0.06 -0.60 -0.04 0.93 0.40 2uwqA18 ILE 27 HD13 0.03 -0.02 0.16 -0.04 0.88 1.01 2uwqA18 CYS 28 H 0.06 0.23 0.11 -0.55 8.50 8.34 2uwqA18 CYS 28 HA 0.08 -0.06 0.30 -0.75 4.58 4.14 2uwqA18 CYS 28 HB2 0.09 0.13 0.02 -0.04 2.97 3.17 2uwqA18 CYS 28 HB3 0.05 0.20 0.05 -0.04 2.97 3.23 2uwqA18 ARG 29 H 0.03 -0.08 -0.95 -0.55 8.46 6.90 2uwqA18 ARG 29 HA 0.02 0.21 0.68 -0.75 4.34 4.50 2uwqA18 ARG 29 HB2 0.02 -0.15 0.06 -0.04 1.90 1.79 2uwqA18 ARG 29 HB3 0.01 0.05 0.00 -0.04 1.80 1.83 2uwqA18 ARG 29 HG2 0.02 0.36 0.13 -0.04 1.67 2.14 2uwqA18 ARG 29 HG3 0.02 -0.03 0.08 -0.04 1.67 1.69 2uwqA18 ARG 29 HD2 0.02 0.00 0.08 -0.04 3.22 3.27 2uwqA18 ARG 29 HD3 0.02 0.03 0.04 -0.04 3.22 3.27 2uwqA18 ASP 30 H 0.01 -0.01 -0.08 -0.55 8.40 7.79 2uwqA18 ASP 30 HA 0.01 0.17 0.38 -0.75 4.63 4.44 2uwqA18 ASP 30 HB2 -0.01 -0.10 0.01 -0.04 2.71 2.57 2uwqA18 ASP 30 HB3 -0.01 0.12 -0.13 -0.04 2.70 2.64 2uwqA18 VAL 31 H 0.03 -0.12 -0.56 -0.55 8.24 7.04 2uwqA18 VAL 31 HA 0.05 0.14 0.29 -0.75 4.13 3.85 2uwqA18 VAL 31 HB 0.08 0.08 0.02 -0.04 2.12 2.25 2uwqA18 VAL 31 HG13 0.12 0.02 -0.22 -0.04 0.97 0.85 2uwqA18 VAL 31 HG23 0.16 -0.01 -0.04 -0.04 0.95 1.01 2uwqA18 VAL 32 H 0.03 0.36 -0.28 -0.55 8.24 7.81 2uwqA18 VAL 32 HA 0.01 0.10 0.34 -0.75 4.13 3.83 2uwqA18 VAL 32 HB 0.01 0.04 0.13 -0.04 2.12 2.26 2uwqA18 VAL 32 HG13 -0.02 -0.00 -0.14 -0.04 0.97 0.78 2uwqA18 VAL 32 HG23 0.01 0.07 0.01 -0.04 0.95 1.00 2uwqA18 ASP 33 H 0.02 0.56 -0.08 -0.55 8.40 8.34 2uwqA18 ASP 33 HA 0.01 0.01 0.33 -0.75 4.63 4.23 2uwqA18 ASP 33 HB2 0.01 -0.02 0.13 -0.04 2.71 2.79 2uwqA18 ASP 33 HB3 0.01 -0.02 -0.04 -0.04 2.70 2.61 2uwqA18 LEU 34 H 0.01 0.33 -0.43 -0.55 8.37 7.73 2uwqA18 LEU 34 HA 0.01 0.10 0.57 -0.75 4.35 4.27 2uwqA18 LEU 34 HB2 0.01 0.28 0.10 -0.04 1.64 1.99 2uwqA18 LEU 34 HB3 0.01 -0.06 -0.07 -0.04 1.64 1.48 2uwqA18 LEU 34 HG 0.01 -0.08 -0.04 -0.04 1.64 1.49 2uwqA18 LEU 34 HD13 0.01 -0.02 -0.10 -0.04 0.93 0.78 2uwqA18 LEU 34 HD23 0.01 -0.00 0.01 -0.04 0.89 0.87 2uwqA18 CYS 35 H 0.02 0.33 -0.31 -0.55 8.50 7.99 2uwqA18 CYS 35 HA -0.01 0.11 0.70 -0.75 4.58 4.63 2uwqA18 CYS 35 HB2 0.04 0.15 0.13 -0.04 2.97 3.24 2uwqA18 CYS 35 HB3 0.04 -0.09 0.22 -0.04 2.97 3.10 2uwqA18 LYS 36 H 0.02 0.24 -0.81 -0.55 8.42 7.31 2uwqA18 LYS 36 HA 0.05 0.01 0.88 -0.75 4.32 4.51 2uwqA18 LYS 36 HB2 0.01 0.20 0.07 -0.04 1.87 2.12 2uwqA18 LYS 36 HB3 0.02 -0.08 -0.08 -0.04 1.79 1.60 2uwqA18 LYS 36 HG2 -0.01 0.04 -0.14 -0.04 1.46 1.31 2uwqA18 LYS 36 HG3 -0.00 -0.10 -0.19 -0.04 1.46 1.12 2uwqA18 LYS 36 HD2 -0.03 0.03 -0.03 -0.04 1.69 1.62 2uwqA18 LYS 36 HD3 0.01 -0.07 0.00 -0.04 1.68 1.58 2uwqA18 LYS 36 HE2 0.05 -0.29 0.14 -0.04 2.99 2.85 2uwqA18 LYS 36 HE3 -0.04 0.20 0.04 -0.04 2.99 3.15 2uwqA18 GLU 37 H 0.08 -0.03 0.11 -0.55 8.60 8.21 2uwqA18 GLU 37 HA 0.04 0.13 0.47 -0.75 4.29 4.17 2uwqA18 GLU 37 HB2 0.05 -0.01 -0.45 -0.04 2.09 1.64 2uwqA18 GLU 37 HB3 0.04 -0.02 -0.05 -0.04 1.99 1.92 2uwqA18 GLU 37 HG2 0.03 -0.06 -0.02 -0.04 2.34 2.25 2uwqA18 GLU 37 HG3 0.03 -0.04 0.11 -0.04 2.34 2.40 2uwqA18 PRO 38 HA 0.04 0.11 0.36 -0.51 4.44 4.43 2uwqA18 PRO 38 HB2 0.22 -0.05 -0.04 -0.04 2.28 2.37 2uwqA18 PRO 38 HB3 0.01 0.06 0.08 -0.04 2.02 2.13 2uwqA18 PRO 38 HG2 -0.06 0.05 0.07 -0.04 2.03 2.05 2uwqA18 PRO 38 HG3 -0.02 0.07 0.08 -0.04 2.03 2.11 2uwqA18 PRO 38 HD2 0.19 -0.02 0.23 -0.04 3.68 4.05 2uwqA18 PRO 38 HD3 0.08 0.20 0.12 -0.04 3.65 4.00 2uwqA18 GLY 39 H 0.09 -0.11 -0.51 -0.55 8.43 7.34 2uwqA18 GLY 39 HA2 0.04 0.15 0.47 -0.51 4.01 4.16 2uwqA18 GLY 39 HA3 0.04 0.02 0.21 -0.51 4.01 3.76 2uwqA18 GLU 40 H 0.09 -0.05 -0.05 -0.55 8.60 8.04 2uwqA18 GLU 40 HA 0.06 0.18 0.60 -0.75 4.29 4.37 2uwqA18 GLU 40 HB2 0.31 -0.02 -0.04 -0.04 2.09 2.30 2uwqA18 GLU 40 HB3 -0.09 -0.04 -0.06 -0.04 1.99 1.77 2uwqA18 GLU 40 HG2 0.21 -0.10 -0.06 -0.04 2.34 2.35 2uwqA18 GLU 40 HG3 0.04 0.24 -0.12 -0.04 2.34 2.46 2uwqA18 SER 41 H 0.03 0.17 0.14 -0.55 8.46 8.25 2uwqA18 SER 41 HA -0.00 0.12 0.85 -0.75 4.49 4.70 2uwqA18 SER 41 HB2 0.01 -0.01 0.01 -0.04 3.95 3.92 2uwqA18 SER 41 HB3 0.01 0.04 0.00 -0.04 3.93 3.94 2uwqA18 ASP 42 H -0.00 0.09 0.12 -0.55 8.40 8.06 2uwqA18 ASP 42 HA 0.00 -0.03 0.41 -0.75 4.63 4.26 2uwqA18 ASP 42 HB2 0.01 0.32 0.19 -0.04 2.71 3.19 2uwqA18 ASP 42 HB3 0.01 -0.02 0.12 -0.04 2.70 2.76 2uwqA18 CYS 43 H -0.01 0.10 0.14 -0.55 8.50 8.18 2uwqA18 CYS 43 HA 0.01 0.14 0.90 -0.75 4.58 4.88 2uwqA18 CYS 43 HB2 -0.12 -0.06 -0.03 -0.04 2.97 2.72 2uwqA18 CYS 43 HB3 -0.18 0.37 0.20 -0.04 2.97 3.32 2uwqA18 HIS 44 H 0.01 0.37 0.21 -0.55 8.41 8.44 2uwqA18 HIS 44 HA -0.00 0.07 1.00 -0.75 4.63 4.95 2uwqA18 HIS 44 HB2 -0.00 0.16 0.20 -0.04 3.26 3.58 2uwqA18 HIS 44 HB3 -0.00 -0.06 -0.12 -0.04 3.20 2.97 2uwqA18 HIS 44 HD2 0.01 -0.02 -0.13 -0.04 6.97 6.78 2uwqA18 HIS 44 HE1 -0.00 -0.04 -0.12 -0.04 7.75 7.54 2uwqA18 LEU 45 H 0.09 0.33 0.19 -0.55 8.37 8.43 2uwqA18 LEU 45 HA -0.08 0.18 0.97 -0.75 4.35 4.67 2uwqA18 LEU 45 HB2 0.05 -0.03 -0.02 -0.04 1.64 1.59 2uwqA18 LEU 45 HB3 0.05 -0.06 -0.07 -0.04 1.64 1.52 2uwqA18 LEU 45 HG -0.06 0.10 -0.26 -0.04 1.64 1.38 2uwqA18 LEU 45 HD13 0.13 -0.04 0.06 -0.04 0.93 1.04 2uwqA18 LEU 45 HD23 0.14 -0.02 -0.09 -0.04 0.89 0.88 2uwqA18 ALA 46 H 0.10 0.75 0.47 -0.55 8.40 9.17 2uwqA18 ALA 46 HA 0.16 0.17 1.07 -0.75 4.34 4.98 2uwqA18 ALA 46 HB3 0.07 0.01 -0.01 -0.04 1.41 1.44 2uwqA18 GLU 47 H 0.16 0.48 0.26 -0.55 8.60 8.96 2uwqA18 GLU 47 HA 0.20 0.47 1.07 -0.75 4.29 5.27 2uwqA18 GLU 47 HB2 0.37 -0.03 -0.01 -0.04 2.09 2.37 2uwqA18 GLU 47 HB3 -0.20 -0.06 -0.23 -0.04 1.99 1.45 2uwqA18 GLU 47 HG2 -0.02 0.07 0.28 -0.04 2.34 2.63 2uwqA18 GLU 47 HG3 -0.31 0.01 -0.04 -0.04 2.34 1.96 2uwqA18 VAL 48 H 0.73 0.51 0.26 -0.55 8.24 9.20 2uwqA18 VAL 48 HA 0.31 0.44 1.02 -0.75 4.13 5.14 2uwqA18 VAL 48 HB -0.08 -0.03 -0.11 -0.04 2.12 1.85 2uwqA18 VAL 48 HG13 0.20 -0.03 -0.12 -0.04 0.97 0.98 2uwqA18 VAL 48 HG23 -0.01 0.00 -0.35 -0.04 0.95 0.55 2uwqA18 TRP 49 H 0.35 0.68 0.09 -0.55 7.97 8.55 2uwqA18 TRP 49 HA 0.05 0.15 0.86 -0.75 4.62 4.93 2uwqA18 TRP 49 HB2 -0.07 0.35 -0.10 -0.04 3.23 3.37 2uwqA18 TRP 49 HB3 0.11 -0.11 -0.21 -0.04 3.23 2.99 2uwqA18 TRP 49 HD1 -0.02 0.10 -0.16 -0.04 7.22 7.09 2uwqA18 TRP 49 HE1 0.03 -0.00 -0.09 -0.04 10.20 10.10 2uwqA18 TRP 49 HE3 0.51 0.07 0.04 -0.04 7.59 8.17 2uwqA18 TRP 49 HZ2 0.08 -0.04 -0.03 -0.04 7.44 7.41 2uwqA18 TRP 49 HZ3 0.08 0.01 -0.01 -0.04 7.13 7.17 2uwqA18 TRP 49 HH2 0.08 0.11 0.12 -0.04 7.19 7.46 2uwqA18 CYS 50 H -0.01 0.23 0.12 -0.55 8.50 8.29 2uwqA18 CYS 50 HA -0.15 0.05 0.34 -0.75 4.58 4.07 2uwqA18 CYS 50 HB2 -0.40 0.02 -0.16 -0.04 2.97 2.39 2uwqA18 CYS 50 HB3 -0.84 0.14 0.23 -0.04 2.97 2.46 2uwqA18 GLY 51 H -0.11 0.05 -0.28 -0.55 8.43 7.54 2uwqA18 GLY 51 HA2 -0.14 0.19 0.57 -0.51 4.01 4.11 2uwqA18 GLY 51 HA3 -0.09 -0.01 0.23 -0.51 4.01 3.63 2uwqA18 SER 52 H -0.38 0.35 -0.76 -0.55 8.46 7.13 2uwqA18 SER 52 HA -0.13 0.14 0.73 -0.75 4.49 4.47 2uwqA18 SER 52 HB2 -0.21 -0.06 0.15 -0.04 3.95 3.79 2uwqA18 SER 52 HB3 -0.26 0.01 0.05 -0.04 3.93 3.69 2uwqA18 GLU 53 H -0.02 0.27 0.17 -0.55 8.60 8.48 2uwqA18 GLU 53 HA 0.12 0.30 1.09 -0.75 4.29 5.05 2uwqA18 GLU 53 HB2 -0.03 -0.03 -0.05 -0.04 2.09 1.94 2uwqA18 GLU 53 HB3 -0.03 0.01 0.00 -0.04 1.99 1.93 2uwqA18 GLU 53 HG2 -0.03 0.01 -0.16 -0.04 2.34 2.12 2uwqA18 GLU 53 HG3 -0.04 -0.04 -0.22 -0.04 2.34 1.99 2uwqA18 ARG 54 H 0.07 0.70 0.38 -0.55 8.46 9.06 2uwqA18 ARG 54 HA -0.02 0.16 0.80 -0.75 4.34 4.53 2uwqA18 ARG 54 HB2 -0.11 0.01 -0.11 -0.04 1.90 1.65 2uwqA18 ARG 54 HB3 -0.12 0.03 -0.07 -0.04 1.80 1.60 2uwqA18 ARG 54 HG2 -0.02 0.13 0.07 -0.04 1.67 1.80 2uwqA18 ARG 54 HG3 -0.05 -0.01 -0.11 -0.04 1.67 1.46 2uwqA18 ARG 54 HD2 -0.09 0.01 0.02 -0.04 3.22 3.12 2uwqA18 ARG 54 HD3 -0.05 -0.01 0.10 -0.04 3.22 3.22 2uwqA18 PRO 55 HA 0.07 0.05 0.56 -0.51 4.44 4.61 2uwqA18 PRO 55 HB2 -0.09 -0.00 -0.01 -0.04 2.28 2.14 2uwqA18 PRO 55 HB3 -0.23 0.03 0.05 -0.04 2.02 1.83 2uwqA18 PRO 55 HG2 -0.07 0.04 0.08 -0.04 2.03 2.03 2uwqA18 PRO 55 HG3 -0.08 0.04 0.05 -0.04 2.03 2.01 2uwqA18 PRO 55 HD2 -0.06 0.11 0.21 -0.04 3.68 3.90 2uwqA18 PRO 55 HD3 -0.04 0.17 0.24 -0.04 3.65 3.98 2uwqA18 VAL 56 H 0.27 0.53 0.42 -0.55 8.24 8.91 2uwqA18 VAL 56 HA -0.00 0.11 0.88 -0.75 4.13 4.36 2uwqA18 VAL 56 HB 0.04 -0.18 -0.10 -0.04 2.12 1.84 2uwqA18 VAL 56 HG13 -0.04 -0.04 -0.07 -0.04 0.97 0.78 2uwqA18 VAL 56 HG23 -0.06 0.06 -0.39 -0.04 0.95 0.52 2uwqA18 ALA 57 H 0.02 0.19 0.16 -0.55 8.40 8.22 2uwqA18 ALA 57 HA 0.06 0.20 0.85 -0.75 4.34 4.70 2uwqA18 ALA 57 HB3 0.02 0.01 0.02 -0.04 1.41 1.41 2uwqA18 ASP 58 H 0.04 0.27 0.21 -0.55 8.40 8.37 2uwqA18 ASP 58 HA 0.05 0.06 0.39 -0.75 4.63 4.37 2uwqA18 ASP 58 HB2 0.03 0.01 0.03 -0.04 2.71 2.74 2uwqA18 ASP 58 HB3 0.03 0.06 0.13 -0.04 2.70 2.88 2uwqA18 ASN 59 H 0.03 -0.03 -0.69 -0.55 8.53 7.30 2uwqA18 ASN 59 HA 0.03 0.25 0.73 -0.75 4.76 5.02 2uwqA18 ASN 59 HB2 0.02 -0.02 -0.05 -0.04 2.88 2.79 2uwqA18 ASN 59 HB3 0.02 0.01 -0.00 -0.04 2.79 2.77 2uwqA18 ASN 59 HD21 0.02 0.05 -0.01 -0.04 7.03 7.05 2uwqA18 ASN 59 HD22 0.02 0.01 0.02 -0.04 7.74 7.74 2uwqA18 GLU 60 H 0.04 0.43 -0.41 -0.55 8.60 8.11 2uwqA18 GLU 60 HA 0.04 0.15 0.79 -0.75 4.29 4.51 2uwqA18 GLU 60 HB2 0.05 0.07 0.11 -0.04 2.09 2.28 2uwqA18 GLU 60 HB3 0.04 0.04 -0.08 -0.04 1.99 1.96 2uwqA18 GLU 60 HG2 0.02 -0.14 -0.15 -0.04 2.34 2.03 2uwqA18 GLU 60 HG3 0.01 -0.17 0.09 -0.04 2.34 2.24 2uwqA18 ARG 61 H 0.06 0.21 0.06 -0.55 8.46 8.24 2uwqA18 ARG 61 HA 0.07 0.14 0.34 -0.75 4.34 4.13 2uwqA18 ARG 61 HB2 0.09 0.08 0.10 -0.04 1.90 2.13 2uwqA18 ARG 61 HB3 0.17 -0.20 -0.09 -0.04 1.80 1.64 2uwqA18 ARG 61 HG2 0.14 -0.10 -0.07 -0.04 1.67 1.59 2uwqA18 ARG 61 HG3 0.08 0.10 -0.21 -0.04 1.67 1.60 2uwqA18 ARG 61 HD2 0.06 -0.03 -0.02 -0.04 3.22 3.19 2uwqA18 ARG 61 HD3 0.06 0.10 -0.11 -0.04 3.22 3.23 2uwqA18 MET 62 H 0.02 0.31 0.18 -0.55 8.47 8.43 2uwqA18 MET 62 HA -0.02 0.07 0.34 -0.75 4.52 4.15 2uwqA18 MET 62 HB2 -0.22 0.00 0.16 -0.04 2.15 2.06 2uwqA18 MET 62 HB3 -0.55 -0.02 0.12 -0.04 2.03 1.53 2uwqA18 MET 62 HG2 -0.38 -0.02 -0.22 -0.04 2.63 1.97 2uwqA18 MET 62 HG3 -0.40 -0.02 -0.03 -0.04 2.56 2.07 2uwqA18 MET 62 HE3 -0.32 -0.00 -0.19 -0.04 2.10 1.54 2uwqA18 PHE 63 H -0.36 0.18 -0.08 -0.55 8.34 7.53 2uwqA18 PHE 63 HA 0.02 0.08 0.35 -0.75 4.62 4.31 2uwqA18 PHE 63 HB2 0.01 0.03 -0.07 -0.04 3.15 3.09 2uwqA18 PHE 63 HB3 0.00 0.09 0.02 -0.04 3.06 3.12 2uwqA18 PHE 63 HD2 0.00 -0.02 -0.02 -0.04 7.28 7.20 2uwqA18 PHE 63 HE2 0.01 -0.05 -0.00 -0.04 7.38 7.29 2uwqA18 PHE 63 HZ 0.01 -0.06 0.22 -0.04 7.32 7.45 2uwqA18 ASP 64 H 0.20 -0.02 -0.61 -0.55 8.40 7.42 2uwqA18 ASP 64 HA 0.10 0.07 0.32 -0.75 4.63 4.37 2uwqA18 ASP 64 HB2 0.10 -0.02 0.13 -0.04 2.71 2.87 2uwqA18 ASP 64 HB3 0.06 0.02 -0.01 -0.04 2.70 2.73 2uwqA18 VAL 65 H 0.12 0.75 -0.30 -0.55 8.24 8.25 2uwqA18 VAL 65 HA 0.03 0.07 0.52 -0.75 4.13 4.00 2uwqA18 VAL 65 HB 0.28 0.11 0.01 -0.04 2.12 2.48 2uwqA18 VAL 65 HG13 -0.01 -0.02 -0.06 -0.04 0.97 0.83 2uwqA18 VAL 65 HG23 0.11 -0.04 -0.21 -0.04 0.95 0.76 2uwqA18 LEU 66 H 0.16 0.29 -0.21 -0.55 8.37 8.06 2uwqA18 LEU 66 HA 0.36 0.04 0.51 -0.75 4.35 4.50 2uwqA18 LEU 66 HB2 0.05 0.02 0.10 -0.04 1.64 1.76 2uwqA18 LEU 66 HB3 0.05 0.04 0.04 -0.04 1.64 1.73 2uwqA18 LEU 66 HG -0.24 -0.09 0.15 -0.04 1.64 1.42 2uwqA18 LEU 66 HD13 -0.05 0.02 -0.07 -0.04 0.93 0.78 2uwqA18 LEU 66 HD23 -0.16 -0.04 0.03 -0.04 0.89 0.68 2uwqA18 GLN 67 H 0.11 0.28 -0.51 -0.55 8.47 7.80 2uwqA18 GLN 67 HA 0.04 0.15 0.65 -0.75 4.36 4.44 2uwqA18 GLN 67 HB2 0.07 0.04 0.03 -0.04 2.15 2.25 2uwqA18 GLN 67 HB3 0.03 0.08 0.01 -0.04 2.02 2.10 2uwqA18 GLN 67 HG2 0.02 -0.02 -0.02 -0.04 2.40 2.34 2uwqA18 GLN 67 HG3 0.02 0.01 0.10 -0.04 2.39 2.48 2uwqA18 GLN 67 HE21 0.03 -0.01 -0.06 -0.04 6.97 6.89 2uwqA18 GLN 67 HE22 0.01 -0.03 -0.06 -0.04 7.69 7.58 2uwqA18 ARG 68 H -0.01 0.22 -0.27 -0.55 8.46 7.84 2uwqA18 ARG 68 HA -0.06 0.10 0.47 -0.75 4.34 4.10 2uwqA18 ARG 68 HB2 -0.16 -0.01 0.04 -0.04 1.90 1.73 2uwqA18 ARG 68 HB3 -0.11 0.00 0.09 -0.04 1.80 1.74 2uwqA18 ARG 68 HG2 -0.31 0.11 0.13 -0.04 1.67 1.56 2uwqA18 ARG 68 HG3 -0.81 -0.06 -0.06 -0.04 1.67 0.69 2uwqA18 ARG 68 HD2 -0.25 -0.03 -0.07 -0.04 3.22 2.83 2uwqA18 ARG 68 HD3 -0.37 -0.02 -0.06 -0.04 3.22 2.73 2uwqA18 PHE 69 H -0.04 0.11 -0.36 -0.55 8.34 7.49 2uwqA18 PHE 69 HA -0.33 0.09 0.32 -0.75 4.62 3.95 2uwqA18 PHE 69 HB2 -0.69 0.06 -0.12 -0.04 3.15 2.35 2uwqA18 PHE 69 HB3 -2.28 0.01 -0.11 -0.04 3.06 0.64 2uwqA18 PHE 69 HD2 -0.19 0.00 0.01 -0.04 7.28 7.06 2uwqA18 PHE 69 HE2 0.04 -0.03 -0.32 -0.04 7.38 7.03 2uwqA18 PHE 69 HZ -0.27 -0.05 -0.13 -0.04 7.32 6.83 2uwqA18 GLY 70 H -0.04 0.17 -0.52 -0.55 8.43 7.49 2uwqA18 GLY 70 HA2 0.05 0.17 0.88 -0.51 4.01 4.61 2uwqA18 GLY 70 HA3 0.02 0.11 0.17 -0.51 4.01 3.80 2uwqA18 SER 71 H 0.05 0.22 0.05 -0.55 8.46 8.23 2uwqA18 SER 71 HA -0.01 0.17 0.75 -0.75 4.49 4.64 2uwqA18 SER 71 HB2 0.04 0.01 0.14 -0.04 3.95 4.09 2uwqA18 SER 71 HB3 0.02 0.02 0.24 -0.04 3.93 4.17 2uwqA18 GLN 72 H -0.11 0.19 -0.83 -0.55 8.47 7.17 2uwqA18 GLN 72 HA -0.01 0.23 0.75 -0.75 4.36 4.57 2uwqA18 GLN 72 HB2 0.18 -0.05 -0.21 -0.04 2.15 2.03 2uwqA18 GLN 72 HB3 0.04 -0.02 0.02 -0.04 2.02 2.03 2uwqA18 GLN 72 HG2 0.21 -0.01 0.02 -0.04 2.40 2.59 2uwqA18 GLN 72 HG3 0.10 0.07 0.06 -0.04 2.39 2.58 2uwqA18 GLN 72 HE21 0.21 -0.00 -0.01 -0.04 6.97 7.13 2uwqA18 GLN 72 HE22 0.16 -0.01 -0.01 -0.04 7.69 7.78 2uwqA18 ARG 73 H -0.13 0.12 -0.14 -0.55 8.46 7.76 2uwqA18 ARG 73 HA -0.39 0.01 0.36 -0.75 4.34 3.57 2uwqA18 ARG 73 HB2 -0.14 -0.11 0.13 -0.04 1.90 1.74 2uwqA18 ARG 73 HB3 -0.11 0.18 0.13 -0.04 1.80 1.96 2uwqA18 ARG 73 HG2 -0.06 -0.01 -0.03 -0.04 1.67 1.52 2uwqA18 ARG 73 HG3 -0.07 0.03 -0.20 -0.04 1.67 1.39 2uwqA18 ARG 73 HD2 0.01 -0.05 -0.03 -0.04 3.22 3.11 2uwqA18 ARG 73 HD3 -0.00 0.05 -0.01 -0.04 3.22 3.22 2uwqA18 ASN 74 H -0.29 0.10 0.19 -0.55 8.53 7.97 2uwqA18 ASN 74 HA -0.29 0.01 0.39 -0.75 4.76 4.12 2uwqA18 ASN 74 HB2 -0.12 -0.04 -0.47 -0.04 2.88 2.21 2uwqA18 ASN 74 HB3 -0.11 0.08 0.19 -0.04 2.79 2.91 2uwqA18 ASN 74 HD21 -0.04 0.03 -0.02 -0.04 7.03 6.95 2uwqA18 ASN 74 HD22 -0.02 -0.02 0.03 -0.04 7.74 7.68 2uwqA18 GLU 75 H -0.35 -0.08 -0.33 -0.55 8.60 7.30 2uwqA18 GLU 75 HA -0.02 0.19 0.86 -0.75 4.29 4.56 2uwqA18 GLU 75 HB2 -0.02 0.19 -0.13 -0.04 2.09 2.09 2uwqA18 GLU 75 HB3 0.01 -0.00 -0.04 -0.04 1.99 1.92 2uwqA18 GLU 75 HG2 0.38 -0.03 0.01 -0.04 2.34 2.66 2uwqA18 GLU 75 HG3 0.27 -0.10 0.15 -0.04 2.34 2.62 2uwqA18 VAL 76 H -0.38 -0.15 0.04 -0.55 8.24 7.21 2uwqA18 VAL 76 HA 0.13 0.20 0.65 -0.75 4.13 4.36 2uwqA18 VAL 76 HB -0.92 0.07 -0.11 -0.04 2.12 1.11 2uwqA18 VAL 76 HG13 -1.62 -0.01 -0.00 -0.04 0.97 -0.71 2uwqA18 VAL 76 HG23 -0.07 -0.01 -0.33 -0.04 0.95 0.50 2uwqA18 ARG 77 H 0.11 0.29 0.17 -0.55 8.46 8.48 2uwqA18 ARG 77 HA -0.14 0.17 0.95 -0.75 4.34 4.56 2uwqA18 ARG 77 HB2 0.21 0.05 0.19 -0.04 1.90 2.31 2uwqA18 ARG 77 HB3 -0.58 0.02 -0.03 -0.04 1.80 1.17 2uwqA18 ARG 77 HG2 -0.06 0.05 -0.07 -0.04 1.67 1.55 2uwqA18 ARG 77 HG3 0.05 0.03 -0.18 -0.04 1.67 1.53 2uwqA18 ARG 77 HD2 0.09 -0.05 -0.05 -0.04 3.22 3.16 2uwqA18 ARG 77 HD3 -0.09 -0.02 -0.07 -0.04 3.22 3.00 2uwqA18 PHE 78 H -0.15 0.54 0.28 -0.55 8.34 8.46 2uwqA18 PHE 78 HA -0.51 0.40 1.08 -0.75 4.62 4.84 2uwqA18 PHE 78 HB2 -0.16 0.15 -0.52 -0.04 3.15 2.58 2uwqA18 PHE 78 HB3 -0.12 -0.07 -0.06 -0.04 3.06 2.77 2uwqA18 PHE 78 HD2 -0.14 -0.06 -0.28 -0.04 7.28 6.76 2uwqA18 PHE 78 HE2 -0.13 -0.03 -0.14 -0.04 7.38 7.04 2uwqA18 PHE 78 HZ -0.02 0.02 -0.15 -0.04 7.32 7.14 2uwqA18 PHE 79 H -0.00 0.53 0.39 -0.55 8.34 8.70 2uwqA18 PHE 79 HA 0.17 -0.03 0.99 -0.75 4.62 4.99 2uwqA18 PHE 79 HB2 -0.01 -0.00 -0.09 -0.04 3.15 3.00 2uwqA18 PHE 79 HB3 0.03 0.06 0.08 -0.04 3.06 3.19 2uwqA18 PHE 79 HD2 -0.25 -0.04 -0.11 -0.04 7.28 6.83 2uwqA18 PHE 79 HE2 -0.16 -0.11 -0.26 -0.04 7.38 6.80 2uwqA18 PHE 79 HZ -0.02 -0.03 0.14 -0.04 7.32 7.36 2uwqA18 LEU 80 H 0.20 0.54 0.31 -0.55 8.37 8.88 2uwqA18 LEU 80 HA 0.03 0.05 0.88 -0.75 4.35 4.55 2uwqA18 LEU 80 HB2 0.09 0.11 0.27 -0.04 1.64 2.07 2uwqA18 LEU 80 HB3 0.11 -0.04 0.18 -0.04 1.64 1.85 2uwqA18 LEU 80 HG 0.03 0.27 0.04 -0.04 1.64 1.94 2uwqA18 LEU 80 HD13 -0.07 -0.03 -0.14 -0.04 0.93 0.65 2uwqA18 LEU 80 HD23 0.03 -0.01 -0.24 -0.04 0.89 0.63 2uwqA18 ARG 81 H -0.14 0.48 0.39 -0.55 8.46 8.63 2uwqA18 ARG 81 HA 0.05 0.13 0.93 -0.75 4.34 4.69 2uwqA18 ARG 81 HB2 -0.74 0.14 0.04 -0.04 1.90 1.30 2uwqA18 ARG 81 HB3 -0.07 0.01 -0.05 -0.04 1.80 1.65 2uwqA18 ARG 81 HG2 -0.05 -0.02 -0.39 -0.04 1.67 1.17 2uwqA18 ARG 81 HG3 -0.23 -0.03 -0.16 -0.04 1.67 1.20 2uwqA18 ARG 81 HD2 -0.05 -0.03 -0.10 -0.04 3.22 3.00 2uwqA18 ARG 81 HD3 0.06 0.01 -0.07 -0.04 3.22 3.18 2uwqA18 HIS 82 H 0.18 0.17 0.16 -0.55 8.41 8.37 2uwqA18 HIS 82 HA 0.02 0.12 0.88 -0.75 4.63 4.90 2uwqA18 HIS 82 HB2 0.01 -0.00 0.14 -0.04 3.26 3.38 2uwqA18 HIS 82 HB3 0.02 0.02 -0.03 -0.04 3.20 3.17 2uwqA18 HIS 82 HD2 0.01 0.05 -0.25 -0.04 6.97 6.73 2uwqA18 HIS 82 HE1 0.01 -0.16 0.01 -0.04 7.75 7.57 2uwqA18 GLU 83 H 0.04 0.27 0.13 -0.55 8.60 8.50 2uwqA18 GLU 83 HA 0.08 0.21 0.77 -0.75 4.29 4.59 2uwqA18 GLU 83 HB2 0.10 -0.05 0.05 -0.04 2.09 2.15 2uwqA18 GLU 83 HB3 0.05 0.04 0.08 -0.04 1.99 2.13 2uwqA18 GLU 83 HG2 0.12 0.09 -0.12 -0.04 2.34 2.39 2uwqA18 GLU 83 HG3 0.19 -0.05 -0.13 -0.04 2.34 2.31