============================================================================= 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 -1.697 -7.435 -7.915 -99.200 -91.000 TYR 12 0.840 4.109 -7.518 4.238 -99.200 -91.000 HIS 19 0.900 -2.588 -11.848 7.778 -99.200 -91.000 PHE 20 1.000 1.400 -11.664 1.574 -99.200 -91.000 HIS 47 0.900 2.547 5.989 8.099 -99.200 -91.000 TRP 52 1.040 11.835 -0.141 -4.397 -99.200 -91.000 TRP6 52 1.020 11.975 2.197 -4.283 -99.200 -91.000 PHE 66 1.000 -3.248 2.205 -10.873 -99.200 -91.000 PHE 72 1.000 6.791 2.484 -3.711 -99.200 -91.000 PHE 81 1.000 1.348 0.082 -1.048 -99.200 -91.000 PHE 82 1.000 5.843 -1.968 4.257 -99.200 -91.000 HIS 85 0.900 -4.236 1.432 13.160 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2uwqA1 GLY -2 HA2 -0.01 -0.13 0.21 -0.51 4.01 3.57 2uwqA1 GLY -2 HA3 -0.01 -0.00 0.14 -0.51 4.01 3.63 2uwqA1 GLY -1 H -0.01 0.04 0.02 -0.55 8.43 7.93 2uwqA1 GLY -1 HA2 -0.02 0.04 0.37 -0.51 4.01 3.89 2uwqA1 GLY -1 HA3 -0.01 0.12 0.39 -0.51 4.01 4.00 2uwqA1 SER 0 H -0.00 0.08 0.10 -0.55 8.46 8.09 2uwqA1 SER 0 HA -0.00 0.04 0.42 -0.75 4.49 4.19 2uwqA1 SER 0 HB2 0.00 -0.01 0.09 -0.04 3.95 3.99 2uwqA1 SER 0 HB3 0.01 0.07 -0.04 -0.04 3.93 3.93 2uwqA1 MET 1 H 0.01 0.17 0.17 -0.55 8.47 8.28 2uwqA1 MET 1 HA 0.02 0.13 0.93 -0.75 4.52 4.85 2uwqA1 MET 1 HB2 -0.00 0.07 -0.05 -0.04 2.15 2.13 2uwqA1 MET 1 HB3 0.04 0.05 -0.08 -0.04 2.03 1.99 2uwqA1 MET 1 HG2 0.03 -0.04 -0.09 -0.04 2.63 2.49 2uwqA1 MET 1 HG3 0.03 -0.09 0.06 -0.04 2.56 2.52 2uwqA1 MET 1 HE3 0.01 0.03 0.01 -0.04 2.10 2.11 2uwqA1 MET 2 H 0.03 0.10 0.11 -0.55 8.47 8.16 2uwqA1 MET 2 HA 0.04 0.04 0.40 -0.75 4.52 4.24 2uwqA1 MET 2 HB2 0.03 -0.02 0.15 -0.04 2.15 2.27 2uwqA1 MET 2 HB3 0.01 -0.02 0.03 -0.04 2.03 2.01 2uwqA1 MET 2 HG2 0.01 0.01 0.03 -0.04 2.63 2.64 2uwqA1 MET 2 HG3 0.02 -0.01 0.08 -0.04 2.56 2.60 2uwqA1 MET 2 HE3 -0.01 -0.00 0.00 -0.04 2.10 2.05 2uwqA1 PRO 3 HA 0.41 0.01 0.32 -0.51 4.44 4.68 2uwqA1 PRO 3 HB2 0.22 0.13 -0.13 -0.04 2.28 2.46 2uwqA1 PRO 3 HB3 0.37 -0.07 0.04 -0.04 2.02 2.32 2uwqA1 PRO 3 HG2 0.09 0.07 -0.19 -0.04 2.03 1.97 2uwqA1 PRO 3 HG3 0.10 0.00 -0.05 -0.04 2.03 2.04 2uwqA1 PRO 3 HD2 0.06 -0.08 0.04 -0.04 3.68 3.66 2uwqA1 PRO 3 HD3 0.07 0.10 0.11 -0.04 3.65 3.88 2uwqA1 MET 4 H 0.09 0.13 0.16 -0.55 8.47 8.31 2uwqA1 MET 4 HA 0.18 0.28 0.84 -0.75 4.52 5.06 2uwqA1 MET 4 HB2 -0.25 -0.09 0.04 -0.04 2.15 1.81 2uwqA1 MET 4 HB3 -0.19 -0.02 0.18 -0.04 2.03 1.96 2uwqA1 MET 4 HG2 0.13 0.26 -0.10 -0.04 2.63 2.88 2uwqA1 MET 4 HG3 0.33 -0.05 -0.13 -0.04 2.56 2.67 2uwqA1 MET 4 HE3 0.05 0.00 0.00 -0.04 2.10 2.12 2uwqA1 PHE 5 H -0.29 0.25 0.19 -0.55 8.34 7.93 2uwqA1 PHE 5 HA -0.24 0.17 1.13 -0.75 4.62 4.93 2uwqA1 PHE 5 HB2 -0.14 -0.08 -0.35 -0.04 3.15 2.54 2uwqA1 PHE 5 HB3 -0.11 -0.03 -0.48 -0.04 3.06 2.39 2uwqA1 PHE 5 HD2 -0.09 -0.07 -0.19 -0.04 7.28 6.89 2uwqA1 PHE 5 HE2 -0.06 0.03 -0.05 -0.04 7.38 7.26 2uwqA1 PHE 5 HZ -0.05 0.02 -0.03 -0.04 7.32 7.22 2uwqA1 LEU 6 H -0.15 0.52 0.36 -0.55 8.37 8.54 2uwqA1 LEU 6 HA -0.48 0.23 0.92 -0.75 4.35 4.26 2uwqA1 LEU 6 HB2 -1.75 0.07 -0.07 -0.04 1.64 -0.15 2uwqA1 LEU 6 HB3 -0.81 0.04 -0.10 -0.04 1.64 0.73 2uwqA1 LEU 6 HG -0.39 0.05 0.20 -0.04 1.64 1.46 2uwqA1 LEU 6 HD13 -0.55 0.00 -0.20 -0.04 0.93 0.14 2uwqA1 LEU 6 HD23 -0.44 -0.01 -0.02 -0.04 0.89 0.38 2uwqA1 THR 7 H -0.27 0.24 0.11 -0.55 8.28 7.81 2uwqA1 THR 7 HA -0.02 0.07 0.69 -0.75 4.39 4.38 2uwqA1 THR 7 HB -0.11 0.04 0.18 -0.04 4.32 4.38 2uwqA1 THR 7 HG23 -0.29 0.02 -0.18 -0.04 1.22 0.73 2uwqA1 VAL 8 H 0.03 0.65 0.14 -0.55 8.24 8.51 2uwqA1 VAL 8 HA 0.15 0.12 0.74 -0.75 4.13 4.39 2uwqA1 VAL 8 HB 0.06 0.03 -0.02 -0.04 2.12 2.15 2uwqA1 VAL 8 HG13 0.15 -0.03 -0.08 -0.04 0.97 0.97 2uwqA1 VAL 8 HG23 -0.04 -0.01 -0.11 -0.04 0.95 0.75 2uwqA1 TYR 9 H 0.24 0.14 0.17 -0.55 8.29 8.29 2uwqA1 TYR 9 HA 0.10 0.21 1.20 -0.75 4.56 5.31 2uwqA1 TYR 9 HB2 0.18 -0.07 0.36 -0.04 3.06 3.49 2uwqA1 TYR 9 HB3 0.17 0.07 0.10 -0.04 2.98 3.28 2uwqA1 TYR 9 HD2 0.09 -0.01 -0.27 -0.04 7.15 6.92 2uwqA1 TYR 9 HE2 0.02 0.01 -0.13 -0.04 6.85 6.70 2uwqA1 LEU 10 H -0.08 0.58 0.28 -0.55 8.37 8.59 2uwqA1 LEU 10 HA 0.07 0.09 0.89 -0.75 4.35 4.65 2uwqA1 LEU 10 HB2 -0.01 0.06 0.12 -0.04 1.64 1.76 2uwqA1 LEU 10 HB3 -0.04 -0.06 -0.29 -0.04 1.64 1.20 2uwqA1 LEU 10 HG -0.21 0.12 -0.17 -0.04 1.64 1.34 2uwqA1 LEU 10 HD13 -0.84 -0.03 -0.19 -0.04 0.93 -0.17 2uwqA1 LEU 10 HD23 -0.01 -0.01 -0.25 -0.04 0.89 0.57 2uwqA1 SER 11 H 0.07 0.13 0.12 -0.55 8.46 8.23 2uwqA1 SER 11 HA 0.07 -0.01 0.39 -0.75 4.49 4.18 2uwqA1 SER 11 HB2 0.17 0.00 -0.24 -0.04 3.95 3.83 2uwqA1 SER 11 HB3 0.21 0.15 0.29 -0.04 3.93 4.54 2uwqA1 ASN 12 H 0.06 0.12 0.11 -0.55 8.53 8.27 2uwqA1 ASN 12 HA 0.08 0.05 0.41 -0.75 4.76 4.54 2uwqA1 ASN 12 HB2 0.04 -0.01 0.23 -0.04 2.88 3.09 2uwqA1 ASN 12 HB3 0.04 0.01 0.15 -0.04 2.79 2.95 2uwqA1 ASN 12 HD21 0.04 0.00 0.01 -0.04 7.03 7.04 2uwqA1 ASN 12 HD22 0.04 0.01 0.01 -0.04 7.74 7.77 2uwqA1 ASN 13 H 0.12 0.48 0.41 -0.55 8.53 8.99 2uwqA1 ASN 13 HA 0.08 -0.01 0.44 -0.75 4.76 4.52 2uwqA1 ASN 13 HB2 0.07 0.09 -0.57 -0.04 2.88 2.43 2uwqA1 ASN 13 HB3 0.08 -0.21 -0.02 -0.04 2.79 2.60 2uwqA1 ASN 13 HD21 0.02 -0.10 -0.03 -0.04 7.03 6.88 2uwqA1 ASN 13 HD22 0.01 0.04 0.01 -0.04 7.74 7.76 2uwqA1 GLU 14 H 0.12 0.17 0.11 -0.55 8.60 8.46 2uwqA1 GLU 14 HA 0.40 0.24 0.72 -0.75 4.29 4.89 2uwqA1 GLU 14 HB2 0.14 -0.02 0.10 -0.04 2.09 2.27 2uwqA1 GLU 14 HB3 0.23 0.04 0.19 -0.04 1.99 2.40 2uwqA1 GLU 14 HG2 0.15 0.03 0.01 -0.04 2.34 2.49 2uwqA1 GLU 14 HG3 0.17 -0.01 -0.12 -0.04 2.34 2.33 2uwqA1 GLN 15 H 0.10 -0.04 -0.46 -0.55 8.47 7.53 2uwqA1 GLN 15 HA 0.19 0.23 0.80 -0.75 4.36 4.82 2uwqA1 GLN 15 HB2 0.05 -0.08 -0.03 -0.04 2.15 2.05 2uwqA1 GLN 15 HB3 0.01 0.02 0.01 -0.04 2.02 2.03 2uwqA1 GLN 15 HG2 0.12 0.06 -0.18 -0.04 2.40 2.37 2uwqA1 GLN 15 HG3 0.06 -0.03 -0.03 -0.04 2.39 2.35 2uwqA1 GLN 15 HE21 0.07 -0.02 0.00 -0.04 6.97 6.98 2uwqA1 GLN 15 HE22 0.11 -0.01 0.02 -0.04 7.69 7.77 2uwqA1 HIS 16 H 0.03 0.05 -0.07 -0.55 8.41 7.87 2uwqA1 HIS 16 HA -0.47 0.15 0.97 -0.75 4.63 4.52 2uwqA1 HIS 16 HB2 -0.12 -0.11 0.04 -0.04 3.26 3.04 2uwqA1 HIS 16 HB3 -0.09 0.28 0.23 -0.04 3.20 3.58 2uwqA1 HIS 16 HD2 -0.34 -0.01 0.13 -0.04 6.97 6.71 2uwqA1 HIS 16 HE1 -0.05 -0.02 -0.06 -0.04 7.75 7.58 2uwqA1 PHE 17 H -0.87 0.25 0.24 -0.55 8.34 7.42 2uwqA1 PHE 17 HA -0.36 0.07 1.00 -0.75 4.62 4.58 2uwqA1 PHE 17 HB2 -0.19 -0.00 -0.10 -0.04 3.15 2.82 2uwqA1 PHE 17 HB3 -1.11 -0.01 -0.22 -0.04 3.06 1.68 2uwqA1 PHE 17 HD2 -0.31 -0.06 -0.42 -0.04 7.28 6.45 2uwqA1 PHE 17 HE2 -0.03 -0.02 -0.02 -0.04 7.38 7.27 2uwqA1 PHE 17 HZ -0.00 -0.03 0.00 -0.04 7.32 7.25 2uwqA1 THR 18 H 0.06 0.80 0.22 -0.55 8.28 8.80 2uwqA1 THR 18 HA 0.04 0.16 1.04 -0.75 4.39 4.88 2uwqA1 THR 18 HB -0.10 0.06 -0.16 -0.04 4.32 4.08 2uwqA1 THR 18 HG23 -0.01 -0.01 -0.11 -0.04 1.22 1.05 2uwqA1 GLU 19 H 0.11 0.18 0.13 -0.55 8.60 8.48 2uwqA1 GLU 19 HA 0.03 0.31 0.98 -0.75 4.29 4.85 2uwqA1 GLU 19 HB2 0.22 -0.02 -0.12 -0.04 2.09 2.14 2uwqA1 GLU 19 HB3 0.13 -0.02 -0.06 -0.04 1.99 1.99 2uwqA1 GLU 19 HG2 0.07 -0.01 0.10 -0.04 2.34 2.46 2uwqA1 GLU 19 HG3 0.06 0.02 -0.05 -0.04 2.34 2.32 2uwqA1 VAL 20 H 0.04 0.36 0.25 -0.55 8.24 8.34 2uwqA1 VAL 20 HA -0.03 0.21 0.64 -0.75 4.13 4.20 2uwqA1 VAL 20 HB -0.03 0.01 -0.10 -0.04 2.12 1.96 2uwqA1 VAL 20 HG13 -0.02 0.02 -0.29 -0.04 0.97 0.64 2uwqA1 VAL 20 HG23 -0.08 -0.02 -0.02 -0.04 0.95 0.78 2uwqA1 PRO 21 HA 0.07 0.25 0.66 -0.51 4.44 4.92 2uwqA1 PRO 21 HB2 0.01 0.03 -0.05 -0.04 2.28 2.22 2uwqA1 PRO 21 HB3 -0.04 0.02 -0.10 -0.04 2.02 1.85 2uwqA1 PRO 21 HG2 -0.03 0.02 0.15 -0.04 2.03 2.12 2uwqA1 PRO 21 HG3 -0.09 0.07 0.04 -0.04 2.03 2.01 2uwqA1 PRO 21 HD2 -0.03 0.09 0.15 -0.04 3.68 3.85 2uwqA1 PRO 21 HD3 -0.08 0.16 0.14 -0.04 3.65 3.83 2uwqA1 VAL 22 H -0.12 0.37 0.39 -0.55 8.24 8.33 2uwqA1 VAL 22 HA -0.00 0.16 1.04 -0.75 4.13 4.57 2uwqA1 VAL 22 HB -0.03 -0.03 0.04 -0.04 2.12 2.06 2uwqA1 VAL 22 HG13 -0.14 -0.00 0.01 -0.04 0.97 0.80 2uwqA1 VAL 22 HG23 -0.03 -0.02 -0.05 -0.04 0.95 0.80 2uwqA1 THR 23 H 0.07 0.12 0.22 -0.55 8.28 8.14 2uwqA1 THR 23 HA 0.45 0.17 0.71 -0.75 4.39 4.97 2uwqA1 THR 23 HB 0.12 0.09 0.13 -0.04 4.32 4.61 2uwqA1 THR 23 HG23 0.08 0.02 0.01 -0.04 1.22 1.29 2uwqA1 PRO 24 HA 0.21 0.00 0.44 -0.51 4.44 4.58 2uwqA1 PRO 24 HB2 0.05 0.09 0.24 -0.04 2.28 2.61 2uwqA1 PRO 24 HB3 0.12 -0.04 0.12 -0.04 2.02 2.18 2uwqA1 PRO 24 HG2 -0.01 0.08 0.09 -0.04 2.03 2.15 2uwqA1 PRO 24 HG3 -0.17 0.07 0.10 -0.04 2.03 1.99 2uwqA1 PRO 24 HD2 0.08 0.12 0.16 -0.04 3.68 3.99 2uwqA1 PRO 24 HD3 0.09 0.12 0.22 -0.04 3.65 4.04 2uwqA1 GLU 25 H 0.09 0.63 0.01 -0.55 8.60 8.79 2uwqA1 GLU 25 HA 0.04 0.20 0.79 -0.75 4.29 4.57 2uwqA1 GLU 25 HB2 0.04 0.02 -0.21 -0.04 2.09 1.90 2uwqA1 GLU 25 HB3 0.04 -0.08 0.03 -0.04 1.99 1.94 2uwqA1 GLU 25 HG2 0.03 -0.02 -0.07 -0.04 2.34 2.23 2uwqA1 GLU 25 HG3 0.03 0.01 -0.00 -0.04 2.34 2.34 2uwqA1 THR 26 H 0.05 0.08 0.21 -0.55 8.28 8.08 2uwqA1 THR 26 HA 0.03 0.21 0.71 -0.75 4.39 4.58 2uwqA1 THR 26 HB 0.02 -0.08 0.04 -0.04 4.32 4.26 2uwqA1 THR 26 HG23 0.02 0.04 0.01 -0.04 1.22 1.25 2uwqA1 ILE 27 H 0.03 0.24 0.15 -0.55 8.25 8.12 2uwqA1 ILE 27 HA 0.05 0.11 0.75 -0.75 4.18 4.32 2uwqA1 ILE 27 HB 0.05 -0.02 -0.47 -0.04 1.89 1.42 2uwqA1 ILE 27 HG12 0.03 0.01 -0.01 -0.04 1.49 1.49 2uwqA1 ILE 27 HG13 0.03 0.04 -0.08 -0.04 1.21 1.16 2uwqA1 ILE 27 HG23 0.05 0.04 -0.63 -0.04 0.93 0.35 2uwqA1 ILE 27 HD13 0.03 0.04 0.17 -0.04 0.88 1.08 2uwqA1 CYS 28 H 0.06 0.30 0.07 -0.55 8.50 8.38 2uwqA1 CYS 28 HA 0.09 -0.07 0.30 -0.75 4.58 4.14 2uwqA1 CYS 28 HB2 0.07 0.12 -0.26 -0.04 2.97 2.87 2uwqA1 CYS 28 HB3 0.07 -0.04 0.24 -0.04 2.97 3.20 2uwqA1 ARG 29 H 0.03 -0.06 -0.94 -0.55 8.46 6.94 2uwqA1 ARG 29 HA 0.03 0.18 0.62 -0.75 4.34 4.41 2uwqA1 ARG 29 HB2 0.02 -0.13 0.04 -0.04 1.90 1.79 2uwqA1 ARG 29 HB3 0.02 0.04 -0.05 -0.04 1.80 1.77 2uwqA1 ARG 29 HG2 0.02 0.01 0.05 -0.04 1.67 1.72 2uwqA1 ARG 29 HG3 0.03 0.13 0.05 -0.04 1.67 1.84 2uwqA1 ARG 29 HD2 0.02 0.07 0.07 -0.04 3.22 3.34 2uwqA1 ARG 29 HD3 0.02 -0.18 0.08 -0.04 3.22 3.11 2uwqA1 ASP 30 H 0.01 -0.03 -0.15 -0.55 8.40 7.68 2uwqA1 ASP 30 HA 0.00 0.16 0.35 -0.75 4.63 4.39 2uwqA1 ASP 30 HB2 -0.02 0.14 -0.09 -0.04 2.71 2.69 2uwqA1 ASP 30 HB3 -0.02 0.00 -0.01 -0.04 2.70 2.63 2uwqA1 VAL 31 H 0.03 -0.06 -0.33 -0.55 8.24 7.34 2uwqA1 VAL 31 HA 0.05 0.13 0.28 -0.75 4.13 3.84 2uwqA1 VAL 31 HB 0.14 0.05 -0.10 -0.04 2.12 2.16 2uwqA1 VAL 31 HG13 0.20 -0.01 -0.05 -0.04 0.97 1.07 2uwqA1 VAL 31 HG23 0.09 -0.01 -0.05 -0.04 0.95 0.94 2uwqA1 VAL 32 H 0.05 0.34 -0.36 -0.55 8.24 7.73 2uwqA1 VAL 32 HA 0.09 0.13 0.28 -0.75 4.13 3.87 2uwqA1 VAL 32 HB 0.05 0.03 0.10 -0.04 2.12 2.25 2uwqA1 VAL 32 HG13 0.10 -0.01 -0.15 -0.04 0.97 0.87 2uwqA1 VAL 32 HG23 0.04 0.05 -0.05 -0.04 0.95 0.95 2uwqA1 ASP 33 H 0.04 0.52 -0.11 -0.55 8.40 8.30 2uwqA1 ASP 33 HA 0.03 -0.03 0.33 -0.75 4.63 4.21 2uwqA1 ASP 33 HB2 0.02 0.06 0.16 -0.04 2.71 2.90 2uwqA1 ASP 33 HB3 0.02 -0.04 -0.03 -0.04 2.70 2.60 2uwqA1 LEU 34 H 0.02 0.42 -0.30 -0.55 8.37 7.96 2uwqA1 LEU 34 HA 0.00 0.09 0.58 -0.75 4.35 4.27 2uwqA1 LEU 34 HB2 0.00 0.17 0.05 -0.04 1.64 1.82 2uwqA1 LEU 34 HB3 -0.02 -0.03 -0.06 -0.04 1.64 1.49 2uwqA1 LEU 34 HG 0.00 -0.08 -0.08 -0.04 1.64 1.44 2uwqA1 LEU 34 HD13 -0.01 -0.02 -0.09 -0.04 0.93 0.77 2uwqA1 LEU 34 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.83 2uwqA1 CYS 35 H 0.03 0.31 -0.31 -0.55 8.50 7.99 2uwqA1 CYS 35 HA 0.00 0.13 0.74 -0.75 4.58 4.70 2uwqA1 CYS 35 HB2 0.08 0.05 0.17 -0.04 2.97 3.23 2uwqA1 CYS 35 HB3 0.07 -0.01 0.21 -0.04 2.97 3.19 2uwqA1 LYS 36 H 0.03 0.14 -0.80 -0.55 8.42 7.24 2uwqA1 LYS 36 HA 0.07 0.06 0.61 -0.75 4.32 4.30 2uwqA1 LYS 36 HB2 0.04 0.28 0.04 -0.04 1.87 2.19 2uwqA1 LYS 36 HB3 0.01 -0.10 -0.03 -0.04 1.79 1.63 2uwqA1 LYS 36 HG2 0.14 -0.11 -0.09 -0.04 1.46 1.36 2uwqA1 LYS 36 HG3 0.13 0.08 -0.18 -0.04 1.46 1.44 2uwqA1 LYS 36 HD2 0.03 -0.07 -0.01 -0.04 1.69 1.61 2uwqA1 LYS 36 HD3 0.09 -0.16 -0.01 -0.04 1.68 1.56 2uwqA1 LYS 36 HE2 0.04 0.23 -0.04 -0.04 2.99 3.18 2uwqA1 LYS 36 HE3 0.03 -0.00 -0.01 -0.04 2.99 2.97 2uwqA1 GLU 37 H -0.13 -0.05 -0.02 -0.55 8.60 7.86 2uwqA1 GLU 37 HA -0.05 0.07 0.38 -0.75 4.29 3.94 2uwqA1 GLU 37 HB2 -0.11 -0.00 -0.42 -0.04 2.09 1.51 2uwqA1 GLU 37 HB3 -0.09 -0.02 -0.03 -0.04 1.99 1.82 2uwqA1 GLU 37 HG2 -0.02 -0.06 0.16 -0.04 2.34 2.37 2uwqA1 GLU 37 HG3 -0.01 0.21 0.13 -0.04 2.34 2.62 2uwqA1 PRO 38 HA -0.06 0.13 0.54 -0.51 4.44 4.54 2uwqA1 PRO 38 HB2 -0.05 0.08 0.17 -0.04 2.28 2.44 2uwqA1 PRO 38 HB3 -0.08 0.00 0.09 -0.04 2.02 1.99 2uwqA1 PRO 38 HG2 -0.53 0.11 -0.09 -0.04 2.03 1.48 2uwqA1 PRO 38 HG3 -0.28 0.06 0.01 -0.04 2.03 1.78 2uwqA1 PRO 38 HD2 -0.72 -0.02 0.04 -0.04 3.68 2.94 2uwqA1 PRO 38 HD3 -0.30 0.16 0.05 -0.04 3.65 3.51 2uwqA1 GLY 39 H -0.08 -0.09 -0.70 -0.55 8.43 7.02 2uwqA1 GLY 39 HA2 0.02 0.18 0.44 -0.51 4.01 4.15 2uwqA1 GLY 39 HA3 0.02 -0.04 0.29 -0.51 4.01 3.77 2uwqA1 GLU 40 H 0.07 0.11 0.04 -0.55 8.60 8.28 2uwqA1 GLU 40 HA 0.24 0.03 0.33 -0.75 4.29 4.13 2uwqA1 GLU 40 HB2 0.06 -0.01 0.04 -0.04 2.09 2.14 2uwqA1 GLU 40 HB3 0.09 0.02 0.05 -0.04 1.99 2.11 2uwqA1 GLU 40 HG2 0.05 0.00 0.09 -0.04 2.34 2.44 2uwqA1 GLU 40 HG3 0.05 0.02 0.16 -0.04 2.34 2.53 2uwqA1 SER 41 H 0.20 0.28 0.18 -0.55 8.46 8.57 2uwqA1 SER 41 HA 0.05 0.07 0.84 -0.75 4.49 4.70 2uwqA1 SER 41 HB2 0.05 -0.04 0.02 -0.04 3.95 3.95 2uwqA1 SER 41 HB3 0.06 0.01 -0.14 -0.04 3.93 3.82 2uwqA1 ASP 42 H 0.02 0.14 0.05 -0.55 8.40 8.07 2uwqA1 ASP 42 HA 0.01 0.01 0.35 -0.75 4.63 4.24 2uwqA1 ASP 42 HB2 0.02 0.16 -0.25 -0.04 2.71 2.60 2uwqA1 ASP 42 HB3 0.01 -0.01 0.25 -0.04 2.70 2.91 2uwqA1 CYS 43 H -0.03 0.00 -0.07 -0.55 8.50 7.85 2uwqA1 CYS 43 HA -0.12 0.26 0.99 -0.75 4.58 4.95 2uwqA1 CYS 43 HB2 -0.51 0.12 0.03 -0.04 2.97 2.57 2uwqA1 CYS 43 HB3 -0.84 0.06 -0.05 -0.04 2.97 2.09 2uwqA1 HIS 44 H -0.07 0.50 0.32 -0.55 8.41 8.62 2uwqA1 HIS 44 HA -0.02 0.04 0.87 -0.75 4.63 4.77 2uwqA1 HIS 44 HB2 -0.02 -0.01 0.11 -0.04 3.26 3.30 2uwqA1 HIS 44 HB3 -0.03 -0.03 -0.18 -0.04 3.20 2.91 2uwqA1 HIS 44 HD2 -0.03 0.01 -0.01 -0.04 6.97 6.89 2uwqA1 HIS 44 HE1 -0.01 -0.08 -0.06 -0.04 7.75 7.55 2uwqA1 LEU 45 H 0.05 0.30 0.23 -0.55 8.37 8.40 2uwqA1 LEU 45 HA -0.13 0.24 1.02 -0.75 4.35 4.73 2uwqA1 LEU 45 HB2 0.05 -0.07 -0.03 -0.04 1.64 1.55 2uwqA1 LEU 45 HB3 0.05 0.02 -0.05 -0.04 1.64 1.62 2uwqA1 LEU 45 HG 0.26 -0.13 -0.04 -0.04 1.64 1.69 2uwqA1 LEU 45 HD13 -0.21 0.04 -0.19 -0.04 0.93 0.52 2uwqA1 LEU 45 HD23 0.10 -0.04 0.00 -0.04 0.89 0.91 2uwqA1 ALA 46 H 0.05 0.54 0.46 -0.55 8.40 8.90 2uwqA1 ALA 46 HA 0.10 0.10 1.18 -0.75 4.34 4.97 2uwqA1 ALA 46 HB3 0.06 0.02 0.02 -0.04 1.41 1.46 2uwqA1 GLU 47 H 0.12 0.61 0.34 -0.55 8.60 9.12 2uwqA1 GLU 47 HA 0.16 0.45 1.12 -0.75 4.29 5.27 2uwqA1 GLU 47 HB2 0.38 0.02 0.00 -0.04 2.09 2.44 2uwqA1 GLU 47 HB3 -0.18 -0.03 -0.07 -0.04 1.99 1.67 2uwqA1 GLU 47 HG2 -0.02 0.27 0.18 -0.04 2.34 2.74 2uwqA1 GLU 47 HG3 -0.12 0.00 0.07 -0.04 2.34 2.25 2uwqA1 VAL 48 H 0.73 0.54 0.28 -0.55 8.24 9.25 2uwqA1 VAL 48 HA 0.25 0.43 1.03 -0.75 4.13 5.09 2uwqA1 VAL 48 HB 0.24 -0.00 0.01 -0.04 2.12 2.34 2uwqA1 VAL 48 HG13 -0.03 -0.02 -0.31 -0.04 0.97 0.57 2uwqA1 VAL 48 HG23 -0.61 -0.03 -0.29 -0.04 0.95 -0.01 2uwqA1 TRP 49 H 0.28 0.66 0.11 -0.55 7.97 8.47 2uwqA1 TRP 49 HA 0.04 0.19 0.88 -0.75 4.62 4.98 2uwqA1 TRP 49 HB2 -0.07 0.31 -0.26 -0.04 3.23 3.17 2uwqA1 TRP 49 HB3 0.14 -0.06 -0.22 -0.04 3.23 3.04 2uwqA1 TRP 49 HD1 -0.02 0.04 -0.19 -0.04 7.22 7.02 2uwqA1 TRP 49 HE1 0.03 -0.07 -0.09 -0.04 10.20 10.02 2uwqA1 TRP 49 HE3 0.47 0.08 0.01 -0.04 7.59 8.11 2uwqA1 TRP 49 HZ2 0.07 -0.07 -0.07 -0.04 7.44 7.33 2uwqA1 TRP 49 HZ3 0.06 0.04 -0.01 -0.04 7.13 7.18 2uwqA1 TRP 49 HH2 0.07 0.17 0.08 -0.04 7.19 7.48 2uwqA1 CYS 50 H 0.05 0.28 0.14 -0.55 8.50 8.42 2uwqA1 CYS 50 HA -0.10 0.05 0.34 -0.75 4.58 4.11 2uwqA1 CYS 50 HB2 -0.19 0.00 -0.14 -0.04 2.97 2.61 2uwqA1 CYS 50 HB3 -0.59 0.09 0.16 -0.04 2.97 2.60 2uwqA1 GLY 51 H -0.12 0.04 -0.46 -0.55 8.43 7.34 2uwqA1 GLY 51 HA2 -0.17 0.19 0.66 -0.51 4.01 4.19 2uwqA1 GLY 51 HA3 -0.11 -0.02 0.23 -0.51 4.01 3.60 2uwqA1 SER 52 H -0.46 0.70 -0.46 -0.55 8.46 7.69 2uwqA1 SER 52 HA -0.21 0.13 0.73 -0.75 4.49 4.38 2uwqA1 SER 52 HB2 -1.59 0.26 0.19 -0.04 3.95 2.77 2uwqA1 SER 52 HB3 -0.29 -0.05 0.13 -0.04 3.93 3.68 2uwqA1 GLU 53 H -0.06 0.30 0.19 -0.55 8.60 8.48 2uwqA1 GLU 53 HA 0.07 0.32 1.14 -0.75 4.29 5.07 2uwqA1 GLU 53 HB2 -0.09 -0.01 -0.06 -0.04 2.09 1.89 2uwqA1 GLU 53 HB3 -0.08 -0.08 -0.08 -0.04 1.99 1.71 2uwqA1 GLU 53 HG2 -0.08 0.01 0.01 -0.04 2.34 2.25 2uwqA1 GLU 53 HG3 -0.05 0.01 0.20 -0.04 2.34 2.46 2uwqA1 ARG 54 H 0.06 0.59 0.34 -0.55 8.46 8.90 2uwqA1 ARG 54 HA -0.01 0.15 0.74 -0.75 4.34 4.47 2uwqA1 ARG 54 HB2 -0.03 0.02 -0.08 -0.04 1.90 1.78 2uwqA1 ARG 54 HB3 -0.05 0.02 -0.08 -0.04 1.80 1.65 2uwqA1 ARG 54 HG2 -0.01 0.16 0.12 -0.04 1.67 1.90 2uwqA1 ARG 54 HG3 0.01 -0.02 -0.16 -0.04 1.67 1.46 2uwqA1 ARG 54 HD2 -0.04 0.00 -0.01 -0.04 3.22 3.13 2uwqA1 ARG 54 HD3 -0.03 -0.02 0.06 -0.04 3.22 3.19 2uwqA1 PRO 55 HA 0.20 0.07 0.60 -0.51 4.44 4.81 2uwqA1 PRO 55 HB2 -0.19 0.02 0.01 -0.04 2.28 2.08 2uwqA1 PRO 55 HB3 -0.14 0.02 0.07 -0.04 2.02 1.93 2uwqA1 PRO 55 HG2 -0.06 0.02 0.17 -0.04 2.03 2.11 2uwqA1 PRO 55 HG3 -0.07 0.04 0.09 -0.04 2.03 2.05 2uwqA1 PRO 55 HD2 -0.03 0.12 0.21 -0.04 3.68 3.94 2uwqA1 PRO 55 HD3 -0.03 0.15 0.19 -0.04 3.65 3.91 2uwqA1 VAL 56 H 0.20 0.45 0.49 -0.55 8.24 8.84 2uwqA1 VAL 56 HA 0.01 0.10 0.89 -0.75 4.13 4.38 2uwqA1 VAL 56 HB -0.06 -0.01 -0.02 -0.04 2.12 1.99 2uwqA1 VAL 56 HG13 -0.09 0.03 -0.32 -0.04 0.97 0.56 2uwqA1 VAL 56 HG23 0.02 0.00 -0.25 -0.04 0.95 0.67 2uwqA1 ALA 57 H 0.03 0.15 0.16 -0.55 8.40 8.19 2uwqA1 ALA 57 HA 0.07 0.14 0.59 -0.75 4.34 4.39 2uwqA1 ALA 57 HB3 0.02 0.02 0.06 -0.04 1.41 1.47 2uwqA1 ASP 58 H 0.05 0.25 0.21 -0.55 8.40 8.37 2uwqA1 ASP 58 HA 0.06 0.06 0.38 -0.75 4.63 4.37 2uwqA1 ASP 58 HB2 0.04 0.01 0.02 -0.04 2.71 2.74 2uwqA1 ASP 58 HB3 0.04 0.06 0.09 -0.04 2.70 2.85 2uwqA1 ASN 59 H 0.04 -0.00 -0.66 -0.55 8.53 7.36 2uwqA1 ASN 59 HA 0.04 0.22 0.66 -0.75 4.76 4.93 2uwqA1 ASN 59 HB2 0.03 -0.01 -0.04 -0.04 2.88 2.81 2uwqA1 ASN 59 HB3 0.03 0.01 -0.03 -0.04 2.79 2.76 2uwqA1 ASN 59 HD21 0.02 -0.01 0.03 -0.04 7.03 7.03 2uwqA1 ASN 59 HD22 0.02 0.03 0.02 -0.04 7.74 7.77 2uwqA1 GLU 60 H 0.06 0.38 -0.49 -0.55 8.60 8.00 2uwqA1 GLU 60 HA 0.05 0.11 0.64 -0.75 4.29 4.34 2uwqA1 GLU 60 HB2 0.09 0.01 0.07 -0.04 2.09 2.22 2uwqA1 GLU 60 HB3 0.06 0.04 -0.07 -0.04 1.99 1.98 2uwqA1 GLU 60 HG2 0.04 -0.13 -0.03 -0.04 2.34 2.17 2uwqA1 GLU 60 HG3 0.03 -0.11 0.10 -0.04 2.34 2.31 2uwqA1 ARG 61 H 0.07 0.21 0.09 -0.55 8.46 8.28 2uwqA1 ARG 61 HA 0.07 0.19 0.43 -0.75 4.34 4.27 2uwqA1 ARG 61 HB2 0.09 0.05 0.10 -0.04 1.90 2.10 2uwqA1 ARG 61 HB3 0.16 -0.16 -0.08 -0.04 1.80 1.68 2uwqA1 ARG 61 HG2 0.11 -0.13 -0.15 -0.04 1.67 1.45 2uwqA1 ARG 61 HG3 0.08 0.25 -0.18 -0.04 1.67 1.77 2uwqA1 ARG 61 HD2 0.05 0.03 -0.10 -0.04 3.22 3.16 2uwqA1 ARG 61 HD3 0.06 0.01 -0.08 -0.04 3.22 3.16 2uwqA1 MET 62 H 0.01 0.27 0.15 -0.55 8.47 8.35 2uwqA1 MET 62 HA -0.08 0.07 0.31 -0.75 4.52 4.07 2uwqA1 MET 62 HB2 -0.24 -0.02 0.15 -0.04 2.15 2.00 2uwqA1 MET 62 HB3 -0.54 -0.03 0.12 -0.04 2.03 1.54 2uwqA1 MET 62 HG2 -0.41 0.00 -0.20 -0.04 2.63 1.99 2uwqA1 MET 62 HG3 -0.43 0.00 -0.04 -0.04 2.56 2.05 2uwqA1 MET 62 HE3 -0.32 0.03 -0.25 -0.04 2.10 1.52 2uwqA1 PHE 63 H -0.40 0.17 -0.07 -0.55 8.34 7.49 2uwqA1 PHE 63 HA 0.01 0.10 0.34 -0.75 4.62 4.32 2uwqA1 PHE 63 HB2 0.01 0.02 -0.06 -0.04 3.15 3.07 2uwqA1 PHE 63 HB3 -0.00 0.08 0.02 -0.04 3.06 3.12 2uwqA1 PHE 63 HD2 -0.01 -0.02 -0.02 -0.04 7.28 7.20 2uwqA1 PHE 63 HE2 -0.00 -0.04 0.07 -0.04 7.38 7.37 2uwqA1 PHE 63 HZ 0.01 -0.10 0.18 -0.04 7.32 7.37 2uwqA1 ASP 64 H 0.21 -0.03 -0.60 -0.55 8.40 7.43 2uwqA1 ASP 64 HA 0.10 0.05 0.30 -0.75 4.63 4.32 2uwqA1 ASP 64 HB2 0.11 -0.11 0.08 -0.04 2.71 2.74 2uwqA1 ASP 64 HB3 0.09 0.06 0.03 -0.04 2.70 2.84 2uwqA1 VAL 65 H 0.13 0.77 -0.29 -0.55 8.24 8.31 2uwqA1 VAL 65 HA 0.03 0.05 0.52 -0.75 4.13 3.98 2uwqA1 VAL 65 HB 0.44 0.08 -0.05 -0.04 2.12 2.54 2uwqA1 VAL 65 HG13 -0.01 -0.02 -0.05 -0.04 0.97 0.85 2uwqA1 VAL 65 HG23 0.17 -0.07 -0.26 -0.04 0.95 0.75 2uwqA1 LEU 66 H 0.17 0.31 -0.18 -0.55 8.37 8.12 2uwqA1 LEU 66 HA 0.35 0.06 0.52 -0.75 4.35 4.53 2uwqA1 LEU 66 HB2 0.04 -0.02 0.09 -0.04 1.64 1.71 2uwqA1 LEU 66 HB3 0.05 -0.00 0.03 -0.04 1.64 1.68 2uwqA1 LEU 66 HG -0.19 0.05 0.19 -0.04 1.64 1.65 2uwqA1 LEU 66 HD13 -0.06 -0.01 -0.07 -0.04 0.93 0.75 2uwqA1 LEU 66 HD23 -0.16 -0.03 -0.06 -0.04 0.89 0.60 2uwqA1 GLN 67 H 0.11 0.28 -0.56 -0.55 8.47 7.75 2uwqA1 GLN 67 HA 0.04 0.15 0.70 -0.75 4.36 4.49 2uwqA1 GLN 67 HB2 0.07 0.10 0.03 -0.04 2.15 2.31 2uwqA1 GLN 67 HB3 0.03 0.00 -0.06 -0.04 2.02 1.94 2uwqA1 GLN 67 HG2 0.04 -0.01 -0.05 -0.04 2.40 2.34 2uwqA1 GLN 67 HG3 0.03 -0.06 -0.04 -0.04 2.39 2.28 2uwqA1 GLN 67 HE21 0.01 0.07 0.05 -0.04 6.97 7.07 2uwqA1 GLN 67 HE22 0.01 -0.04 0.01 -0.04 7.69 7.63 2uwqA1 ARG 68 H -0.01 0.21 -0.30 -0.55 8.46 7.81 2uwqA1 ARG 68 HA -0.05 0.12 0.58 -0.75 4.34 4.23 2uwqA1 ARG 68 HB2 -0.15 -0.02 0.03 -0.04 1.90 1.72 2uwqA1 ARG 68 HB3 -0.10 0.00 0.07 -0.04 1.80 1.73 2uwqA1 ARG 68 HG2 -0.27 0.02 0.17 -0.04 1.67 1.55 2uwqA1 ARG 68 HG3 -0.75 -0.02 0.01 -0.04 1.67 0.87 2uwqA1 ARG 68 HD2 -0.73 -0.01 -0.08 -0.04 3.22 2.36 2uwqA1 ARG 68 HD3 -0.29 -0.01 -0.12 -0.04 3.22 2.77 2uwqA1 PHE 69 H -0.07 0.12 -0.24 -0.55 8.34 7.60 2uwqA1 PHE 69 HA -0.39 0.05 0.33 -0.75 4.62 3.87 2uwqA1 PHE 69 HB2 -0.61 0.03 -0.02 -0.04 3.15 2.50 2uwqA1 PHE 69 HB3 -1.95 -0.00 -0.10 -0.04 3.06 0.96 2uwqA1 PHE 69 HD2 -0.26 -0.03 0.06 -0.04 7.28 7.01 2uwqA1 PHE 69 HE2 0.07 -0.08 -0.31 -0.04 7.38 7.02 2uwqA1 PHE 69 HZ -0.25 -0.06 -0.09 -0.04 7.32 6.89 2uwqA1 GLY 70 H -0.10 0.25 -0.27 -0.55 8.43 7.77 2uwqA1 GLY 70 HA2 0.03 0.07 0.65 -0.51 4.01 4.24 2uwqA1 GLY 70 HA3 0.00 0.11 0.09 -0.51 4.01 3.71 2uwqA1 SER 71 H 0.04 0.17 0.07 -0.55 8.46 8.19 2uwqA1 SER 71 HA -0.01 0.13 0.47 -0.75 4.49 4.32 2uwqA1 SER 71 HB2 0.04 0.02 0.13 -0.04 3.95 4.09 2uwqA1 SER 71 HB3 0.03 0.00 0.01 -0.04 3.93 3.93 2uwqA1 GLN 72 H -0.02 0.09 -0.19 -0.55 8.47 7.80 2uwqA1 GLN 72 HA -0.08 0.10 0.56 -0.75 4.36 4.19 2uwqA1 GLN 72 HB2 0.14 0.01 0.06 -0.04 2.15 2.32 2uwqA1 GLN 72 HB3 -0.09 -0.02 0.04 -0.04 2.02 1.90 2uwqA1 GLN 72 HG2 0.03 0.02 -0.08 -0.04 2.40 2.33 2uwqA1 GLN 72 HG3 0.04 0.01 -0.07 -0.04 2.39 2.33 2uwqA1 GLN 72 HE21 0.06 0.00 -0.03 -0.04 6.97 6.96 2uwqA1 GLN 72 HE22 0.09 0.02 -0.02 -0.04 7.69 7.74 2uwqA1 ARG 73 H -0.14 0.41 0.13 -0.55 8.46 8.31 2uwqA1 ARG 73 HA -0.36 0.15 0.54 -0.75 4.34 3.90 2uwqA1 ARG 73 HB2 -0.13 -0.04 0.11 -0.04 1.90 1.80 2uwqA1 ARG 73 HB3 -0.10 0.18 0.10 -0.04 1.80 1.94 2uwqA1 ARG 73 HG2 -0.12 -0.18 0.15 -0.04 1.67 1.48 2uwqA1 ARG 73 HG3 -0.12 -0.02 -0.07 -0.04 1.67 1.42 2uwqA1 ARG 73 HD2 -0.04 -0.03 0.04 -0.04 3.22 3.15 2uwqA1 ARG 73 HD3 -0.03 0.01 0.04 -0.04 3.22 3.20 2uwqA1 ASN 74 H -0.18 0.09 -0.09 -0.55 8.53 7.80 2uwqA1 ASN 74 HA -0.26 0.22 0.78 -0.75 4.76 4.74 2uwqA1 ASN 74 HB2 -0.12 -0.03 0.12 -0.04 2.88 2.82 2uwqA1 ASN 74 HB3 -0.14 0.04 0.23 -0.04 2.79 2.88 2uwqA1 ASN 74 HD21 -0.35 -0.01 0.04 -0.04 7.03 6.67 2uwqA1 ASN 74 HD22 -0.27 0.01 0.07 -0.04 7.74 7.51 2uwqA1 GLU 75 H -0.34 0.22 -0.76 -0.55 8.60 7.17 2uwqA1 GLU 75 HA -0.02 0.21 0.83 -0.75 4.29 4.56 2uwqA1 GLU 75 HB2 -0.01 -0.12 -0.18 -0.04 2.09 1.74 2uwqA1 GLU 75 HB3 0.04 0.10 -0.10 -0.04 1.99 1.99 2uwqA1 GLU 75 HG2 0.30 -0.02 -0.01 -0.04 2.34 2.57 2uwqA1 GLU 75 HG3 0.36 -0.08 0.11 -0.04 2.34 2.68 2uwqA1 VAL 76 H -0.38 0.06 -0.05 -0.55 8.24 7.32 2uwqA1 VAL 76 HA 0.12 0.15 0.66 -0.75 4.13 4.31 2uwqA1 VAL 76 HB -0.93 0.01 -0.07 -0.04 2.12 1.09 2uwqA1 VAL 76 HG13 -1.67 0.02 0.04 -0.04 0.97 -0.69 2uwqA1 VAL 76 HG23 -0.13 -0.01 -0.29 -0.04 0.95 0.48 2uwqA1 ARG 77 H 0.11 0.25 0.22 -0.55 8.46 8.49 2uwqA1 ARG 77 HA -0.16 0.17 0.94 -0.75 4.34 4.54 2uwqA1 ARG 77 HB2 0.22 0.06 0.17 -0.04 1.90 2.31 2uwqA1 ARG 77 HB3 -0.70 0.03 -0.02 -0.04 1.80 1.08 2uwqA1 ARG 77 HG2 -0.12 0.02 -0.02 -0.04 1.67 1.51 2uwqA1 ARG 77 HG3 -0.01 0.03 -0.39 -0.04 1.67 1.26 2uwqA1 ARG 77 HD2 0.15 -0.03 -0.04 -0.04 3.22 3.25 2uwqA1 ARG 77 HD3 -0.02 0.01 -0.05 -0.04 3.22 3.12 2uwqA1 PHE 78 H -0.22 0.56 0.33 -0.55 8.34 8.45 2uwqA1 PHE 78 HA -0.50 0.46 1.15 -0.75 4.62 4.98 2uwqA1 PHE 78 HB2 -0.17 0.22 -0.25 -0.04 3.15 2.91 2uwqA1 PHE 78 HB3 -0.12 -0.11 -0.01 -0.04 3.06 2.78 2uwqA1 PHE 78 HD2 -0.12 -0.06 -0.23 -0.04 7.28 6.83 2uwqA1 PHE 78 HE2 -0.06 0.00 -0.13 -0.04 7.38 7.15 2uwqA1 PHE 78 HZ 0.06 0.02 -0.13 -0.04 7.32 7.23 2uwqA1 PHE 79 H 0.02 0.43 0.39 -0.55 8.34 8.63 2uwqA1 PHE 79 HA 0.16 0.07 1.00 -0.75 4.62 5.09 2uwqA1 PHE 79 HB2 -0.02 -0.01 -0.09 -0.04 3.15 2.98 2uwqA1 PHE 79 HB3 0.02 0.08 0.05 -0.04 3.06 3.18 2uwqA1 PHE 79 HD2 -0.24 -0.03 -0.07 -0.04 7.28 6.90 2uwqA1 PHE 79 HE2 -0.19 -0.11 -0.25 -0.04 7.38 6.79 2uwqA1 PHE 79 HZ -0.04 0.00 0.17 -0.04 7.32 7.41 2uwqA1 LEU 80 H 0.20 0.56 0.32 -0.55 8.37 8.90 2uwqA1 LEU 80 HA 0.03 0.05 0.83 -0.75 4.35 4.50 2uwqA1 LEU 80 HB2 0.12 0.11 0.28 -0.04 1.64 2.11 2uwqA1 LEU 80 HB3 0.15 0.02 0.13 -0.04 1.64 1.90 2uwqA1 LEU 80 HG 0.12 0.17 -0.10 -0.04 1.64 1.79 2uwqA1 LEU 80 HD13 0.10 -0.03 -0.19 -0.04 0.93 0.77 2uwqA1 LEU 80 HD23 0.06 -0.07 -0.44 -0.04 0.89 0.39 2uwqA1 ARG 81 H -0.15 0.54 0.34 -0.55 8.46 8.63 2uwqA1 ARG 81 HA 0.03 0.14 0.93 -0.75 4.34 4.69 2uwqA1 ARG 81 HB2 -0.29 0.04 0.16 -0.04 1.90 1.77 2uwqA1 ARG 81 HB3 0.03 -0.02 -0.04 -0.04 1.80 1.72 2uwqA1 ARG 81 HG2 -0.06 -0.02 -0.44 -0.04 1.67 1.11 2uwqA1 ARG 81 HG3 -0.24 -0.01 -0.14 -0.04 1.67 1.24 2uwqA1 ARG 81 HD2 0.04 -0.02 -0.10 -0.04 3.22 3.10 2uwqA1 ARG 81 HD3 0.02 0.01 -0.07 -0.04 3.22 3.14 2uwqA1 HIS 82 H 0.13 0.23 0.09 -0.55 8.41 8.31 2uwqA1 HIS 82 HA 0.04 0.13 0.98 -0.75 4.63 5.03 2uwqA1 HIS 82 HB2 0.03 -0.02 0.08 -0.04 3.26 3.31 2uwqA1 HIS 82 HB3 0.03 0.09 0.00 -0.04 3.20 3.28 2uwqA1 HIS 82 HD2 0.03 0.10 -0.20 -0.04 6.97 6.85 2uwqA1 HIS 82 HE1 0.03 -0.02 -0.21 -0.04 7.75 7.50 2uwqA1 GLU 83 H 0.04 0.21 0.05 -0.55 8.60 8.35 2uwqA1 GLU 83 HA 0.06 0.10 0.30 -0.75 4.29 4.00 2uwqA1 GLU 83 HB2 0.04 0.12 0.15 -0.04 2.09 2.36 2uwqA1 GLU 83 HB3 0.04 0.00 0.09 -0.04 1.99 2.08 2uwqA1 GLU 83 HG2 0.03 -0.01 0.01 -0.04 2.34 2.33 2uwqA1 GLU 83 HG3 0.05 -0.04 -0.07 -0.04 2.34 2.24