============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 6 0.840 14.271 -5.686 1.316 -99.200 -91.000 PHE 9 1.000 12.104 -1.112 6.145 -99.200 -91.000 HIS 13 0.900 13.159 0.175 10.731 -99.200 -91.000 HIS 15 0.900 9.246 -10.438 15.611 -99.200 -91.000 TYR 25 0.840 7.886 -7.185 20.142 -99.200 -91.000 TYR 38 0.840 28.832 -1.058 18.783 -99.200 -91.000 HIS 39 0.900 23.825 6.085 22.681 -99.200 -91.000 PHE 43 1.000 9.674 6.123 18.407 -99.200 -91.000 PHE 46 1.000 11.326 -4.037 16.807 -99.200 -91.000 HIS 48 0.900 4.730 -6.237 15.578 -99.200 -91.000 TRP 52 1.040 6.482 -11.536 -0.908 -99.200 -91.000 TRP6 52 1.020 7.491 -10.519 -2.781 -99.200 -91.000 HIS 73 0.900 6.730 4.909 -2.285 -99.200 -91.000 TYR 95 0.840 14.672 0.514 24.001 -99.200 -91.000 HIS 117 0.900 14.772 6.722 6.359 -99.200 -91.000 PHE 118 1.000 9.248 3.461 10.477 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rnfA1 MET 0 HA 0.02 -0.02 0.24 -0.75 4.52 4.01 1rnfA1 MET 0 HB2 0.02 0.01 0.05 -0.04 2.15 2.19 1rnfA1 MET 0 HB3 0.02 0.05 0.07 -0.04 2.03 2.13 1rnfA1 MET 0 HG2 0.01 -0.05 -0.08 -0.04 2.63 2.48 1rnfA1 MET 0 HG3 0.01 0.04 -0.05 -0.04 2.56 2.52 1rnfA1 MET 0 HE3 0.00 0.00 0.01 -0.04 2.10 2.07 1rnfA1 GLN 1 H 0.02 0.32 0.11 -0.55 8.47 8.37 1rnfA1 GLN 1 HA 0.04 0.08 0.43 -0.75 4.36 4.15 1rnfA1 GLN 1 HB2 -0.00 0.03 0.01 -0.04 2.15 2.15 1rnfA1 GLN 1 HB3 -0.02 0.09 0.00 -0.04 2.02 2.05 1rnfA1 GLN 1 HG2 -0.02 -0.04 -0.21 -0.04 2.40 2.09 1rnfA1 GLN 1 HG3 0.00 0.00 -0.03 -0.04 2.39 2.33 1rnfA1 GLN 1 HE21 -0.00 0.04 0.03 -0.04 6.97 6.99 1rnfA1 GLN 1 HE22 -0.00 -0.04 0.01 -0.04 7.69 7.62 1rnfA1 ASP 2 H 0.04 0.14 -0.34 -0.55 8.40 7.70 1rnfA1 ASP 2 HA 0.14 0.20 0.69 -0.75 4.63 4.90 1rnfA1 ASP 2 HB2 0.04 0.00 0.05 -0.04 2.71 2.76 1rnfA1 ASP 2 HB3 0.06 0.03 -0.01 -0.04 2.70 2.74 1rnfA1 GLY 3 H 0.05 0.16 -0.13 -0.55 8.43 7.96 1rnfA1 GLY 3 HA2 0.04 0.10 0.55 -0.51 4.01 4.19 1rnfA1 GLY 3 HA3 0.04 0.09 0.32 -0.51 4.01 3.95 1rnfA1 MET 4 H 0.07 0.38 -0.11 -0.55 8.47 8.27 1rnfA1 MET 4 HA 0.10 0.07 0.48 -0.75 4.52 4.41 1rnfA1 MET 4 HB2 0.08 -0.04 0.12 -0.04 2.15 2.27 1rnfA1 MET 4 HB3 0.11 0.10 0.07 -0.04 2.03 2.27 1rnfA1 MET 4 HG2 0.07 -0.00 0.03 -0.04 2.63 2.69 1rnfA1 MET 4 HG3 0.06 0.11 0.04 -0.04 2.56 2.73 1rnfA1 MET 4 HE3 0.07 0.03 -0.03 -0.04 2.10 2.12 1rnfA1 TYR 5 H 0.19 0.26 -0.35 -0.55 8.29 7.85 1rnfA1 TYR 5 HA 0.04 0.32 0.60 -0.75 4.56 4.76 1rnfA1 TYR 5 HB2 -0.02 0.17 0.18 -0.04 3.06 3.34 1rnfA1 TYR 5 HB3 0.00 -0.02 0.18 -0.04 2.98 3.10 1rnfA1 TYR 5 HD2 -0.04 0.14 0.11 -0.04 7.15 7.31 1rnfA1 TYR 5 HE2 -0.06 -0.03 0.02 -0.04 6.85 6.73 1rnfA1 GLN 6 H 0.06 0.37 -0.32 -0.55 8.47 8.03 1rnfA1 GLN 6 HA -0.20 0.02 0.49 -0.75 4.36 3.92 1rnfA1 GLN 6 HB2 -0.00 0.10 0.18 -0.04 2.15 2.38 1rnfA1 GLN 6 HB3 -0.05 -0.04 0.05 -0.04 2.02 1.95 1rnfA1 GLN 6 HG2 0.01 0.38 0.16 -0.04 2.40 2.91 1rnfA1 GLN 6 HG3 -0.02 -0.06 0.05 -0.04 2.39 2.32 1rnfA1 GLN 6 HE21 -0.19 -0.03 -0.03 -0.04 6.97 6.68 1rnfA1 GLN 6 HE22 0.01 0.04 -0.00 -0.04 7.69 7.69 1rnfA1 ARG 7 H 0.05 0.44 -0.16 -0.55 8.46 8.24 1rnfA1 ARG 7 HA -0.02 0.04 0.48 -0.75 4.34 4.09 1rnfA1 ARG 7 HB2 0.03 -0.00 0.14 -0.04 1.90 2.03 1rnfA1 ARG 7 HB3 0.09 0.10 0.17 -0.04 1.80 2.11 1rnfA1 ARG 7 HG2 0.08 0.02 -0.18 -0.04 1.67 1.55 1rnfA1 ARG 7 HG3 -0.01 -0.02 0.06 -0.04 1.67 1.66 1rnfA1 ARG 7 HD2 0.03 -0.01 0.03 -0.04 3.22 3.23 1rnfA1 ARG 7 HD3 0.06 -0.01 0.02 -0.04 3.22 3.25 1rnfA1 PHE 8 H 0.22 0.40 -0.40 -0.55 8.34 8.01 1rnfA1 PHE 8 HA 0.15 -0.01 0.39 -0.75 4.62 4.40 1rnfA1 PHE 8 HB2 0.17 0.08 -0.06 -0.04 3.15 3.30 1rnfA1 PHE 8 HB3 0.14 0.23 0.14 -0.04 3.06 3.53 1rnfA1 PHE 8 HD2 0.16 0.00 -0.27 -0.04 7.28 7.13 1rnfA1 PHE 8 HE2 0.10 -0.04 -0.24 -0.04 7.38 7.16 1rnfA1 PHE 8 HZ 0.13 -0.01 -0.15 -0.04 7.32 7.25 1rnfA1 LEU 9 H 0.03 0.45 -0.15 -0.55 8.37 8.14 1rnfA1 LEU 9 HA -0.05 -0.05 0.41 -0.75 4.35 3.91 1rnfA1 LEU 9 HB2 -0.15 0.12 0.21 -0.04 1.64 1.78 1rnfA1 LEU 9 HB3 -0.11 -0.05 0.05 -0.04 1.64 1.49 1rnfA1 LEU 9 HG -0.39 0.29 0.13 -0.04 1.64 1.63 1rnfA1 LEU 9 HD13 -0.54 -0.03 0.01 -0.04 0.93 0.33 1rnfA1 LEU 9 HD23 -0.01 -0.03 0.02 -0.04 0.89 0.83 1rnfA1 ARG 10 H -0.10 0.47 -0.07 -0.55 8.46 8.22 1rnfA1 ARG 10 HA -0.10 0.01 0.41 -0.75 4.34 3.90 1rnfA1 ARG 10 HB2 -0.08 -0.07 0.14 -0.04 1.90 1.84 1rnfA1 ARG 10 HB3 -0.09 0.03 0.18 -0.04 1.80 1.88 1rnfA1 ARG 10 HG2 -0.12 0.11 -0.22 -0.04 1.67 1.40 1rnfA1 ARG 10 HG3 -0.09 -0.08 0.09 -0.04 1.67 1.55 1rnfA1 ARG 10 HD2 -0.07 0.11 -0.04 -0.04 3.22 3.18 1rnfA1 ARG 10 HD3 -0.06 -0.10 0.01 -0.04 3.22 3.03 1rnfA1 GLN 11 H -0.28 0.38 -0.31 -0.55 8.47 7.71 1rnfA1 GLN 11 HA -0.36 0.12 0.62 -0.75 4.36 3.99 1rnfA1 GLN 11 HB2 -0.79 0.05 0.17 -0.04 2.15 1.54 1rnfA1 GLN 11 HB3 -1.02 -0.10 0.04 -0.04 2.02 0.90 1rnfA1 GLN 11 HG2 -0.25 -0.01 0.01 -0.04 2.40 2.11 1rnfA1 GLN 11 HG3 -0.20 0.09 0.06 -0.04 2.39 2.31 1rnfA1 GLN 11 HE21 -0.01 -0.07 0.02 -0.04 6.97 6.88 1rnfA1 GLN 11 HE22 -0.07 0.04 0.02 -0.04 7.69 7.63 1rnfA1 HIS 12 H -0.54 0.58 0.04 -0.55 8.41 7.94 1rnfA1 HIS 12 HA -0.55 0.32 1.22 -0.75 4.63 4.87 1rnfA1 HIS 12 HB2 -1.02 -0.00 -0.00 -0.04 3.26 2.20 1rnfA1 HIS 12 HB3 -0.68 -0.09 0.12 -0.04 3.20 2.50 1rnfA1 HIS 12 HD2 -0.82 0.21 0.08 -0.04 6.97 6.39 1rnfA1 HIS 12 HE1 -0.05 -0.03 0.02 -0.04 7.75 7.63 1rnfA1 VAL 13 H -0.13 0.61 0.16 -0.55 8.24 8.33 1rnfA1 VAL 13 HA 0.03 0.18 1.30 -0.75 4.13 4.89 1rnfA1 VAL 13 HB -0.00 0.04 0.19 -0.04 2.12 2.30 1rnfA1 VAL 13 HG13 0.07 -0.04 -0.02 -0.04 0.97 0.94 1rnfA1 VAL 13 HG23 -0.00 0.01 -0.12 -0.04 0.95 0.79 1rnfA1 HIS 14 H 0.16 0.67 0.17 -0.55 8.41 8.87 1rnfA1 HIS 14 HA 0.05 0.08 0.59 -0.75 4.63 4.59 1rnfA1 HIS 14 HB2 0.08 0.12 -0.31 -0.04 3.26 3.11 1rnfA1 HIS 14 HB3 0.26 -0.02 0.01 -0.04 3.20 3.40 1rnfA1 HIS 14 HD2 0.01 0.03 0.04 -0.04 6.97 7.00 1rnfA1 HIS 14 HE1 0.05 -0.03 -0.05 -0.04 7.75 7.68 1rnfA1 PRO 15 HA 0.06 0.07 0.39 -0.51 4.44 4.45 1rnfA1 PRO 15 HB2 0.04 -0.00 -0.09 -0.04 2.28 2.19 1rnfA1 PRO 15 HB3 0.06 -0.06 -0.39 -0.04 2.02 1.59 1rnfA1 PRO 15 HG2 0.06 -0.06 0.09 -0.04 2.03 2.08 1rnfA1 PRO 15 HG3 0.07 0.22 0.14 -0.04 2.03 2.42 1rnfA1 PRO 15 HD2 0.12 0.05 0.14 -0.04 3.68 3.94 1rnfA1 PRO 15 HD3 0.12 0.19 -0.06 -0.04 3.65 3.85 1rnfA1 GLU 16 H -0.04 0.08 -0.12 -0.55 8.60 7.97 1rnfA1 GLU 16 HA -0.06 0.07 0.33 -0.75 4.29 3.87 1rnfA1 GLU 16 HB2 -0.06 0.01 -0.04 -0.04 2.09 1.95 1rnfA1 GLU 16 HB3 -0.01 -0.01 0.06 -0.04 1.99 1.99 1rnfA1 GLU 16 HG2 -0.26 -0.06 -0.03 -0.04 2.34 1.95 1rnfA1 GLU 16 HG3 0.10 0.02 -0.04 -0.04 2.34 2.38 1rnfA1 GLU 17 H -0.59 0.11 -0.32 -0.55 8.60 7.25 1rnfA1 GLU 17 HA -0.24 0.17 0.75 -0.75 4.29 4.22 1rnfA1 GLU 17 HB2 -0.75 0.01 -0.01 -0.04 2.09 1.30 1rnfA1 GLU 17 HB3 -0.39 -0.06 -0.05 -0.04 1.99 1.45 1rnfA1 GLU 17 HG2 0.10 0.02 -0.01 -0.04 2.34 2.41 1rnfA1 GLU 17 HG3 -0.13 -0.13 0.09 -0.04 2.34 2.13 1rnfA1 THR 18 H -0.37 0.03 0.15 -0.55 8.28 7.54 1rnfA1 THR 18 HA -0.58 0.27 0.80 -0.75 4.39 4.13 1rnfA1 THR 18 HB -0.22 0.01 0.01 -0.04 4.32 4.08 1rnfA1 THR 18 HG23 -0.13 0.02 -0.06 -0.04 1.22 1.00 1rnfA1 GLY 19 H -0.69 -0.09 0.04 -0.55 8.43 7.15 1rnfA1 GLY 19 HA2 -1.12 -0.03 0.27 -0.51 4.01 2.61 1rnfA1 GLY 19 HA3 -1.53 0.03 0.27 -0.51 4.01 2.27 1rnfA1 GLY 20 H -0.24 0.09 0.12 -0.55 8.43 7.86 1rnfA1 GLY 20 HA2 -0.01 0.01 0.26 -0.51 4.01 3.75 1rnfA1 GLY 20 HA3 -0.08 0.20 0.50 -0.51 4.01 4.13 1rnfA1 SER 21 H 0.05 0.08 -0.07 -0.55 8.46 7.97 1rnfA1 SER 21 HA 0.04 0.30 0.85 -0.75 4.49 4.93 1rnfA1 SER 21 HB2 0.04 0.00 0.12 -0.04 3.95 4.07 1rnfA1 SER 21 HB3 0.01 0.20 -0.22 -0.04 3.93 3.88 1rnfA1 ASP 22 H 0.06 0.27 0.19 -0.55 8.40 8.37 1rnfA1 ASP 22 HA 0.11 0.08 0.34 -0.75 4.63 4.40 1rnfA1 ASP 22 HB2 0.05 -0.03 0.14 -0.04 2.71 2.83 1rnfA1 ASP 22 HB3 0.07 0.29 0.16 -0.04 2.70 3.18 1rnfA1 ARG 23 H 0.06 0.11 -0.10 -0.55 8.46 7.98 1rnfA1 ARG 23 HA 0.03 0.13 0.40 -0.75 4.34 4.14 1rnfA1 ARG 23 HB2 0.03 0.06 0.07 -0.04 1.90 2.02 1rnfA1 ARG 23 HB3 0.04 -0.05 0.03 -0.04 1.80 1.78 1rnfA1 ARG 23 HG2 0.02 0.03 -0.10 -0.04 1.67 1.59 1rnfA1 ARG 23 HG3 0.01 -0.01 -0.32 -0.04 1.67 1.31 1rnfA1 ARG 23 HD2 0.01 -0.00 0.03 -0.04 3.22 3.21 1rnfA1 ARG 23 HD3 0.01 0.02 -0.00 -0.04 3.22 3.21 1rnfA1 TYR 24 H 0.15 0.06 -0.45 -0.55 8.29 7.50 1rnfA1 TYR 24 HA -0.07 0.10 0.40 -0.75 4.56 4.25 1rnfA1 TYR 24 HB2 -0.05 0.03 0.00 -0.04 3.06 3.00 1rnfA1 TYR 24 HB3 -0.03 0.05 0.06 -0.04 2.98 3.02 1rnfA1 TYR 24 HD2 -0.05 0.04 -0.11 -0.04 7.15 6.99 1rnfA1 TYR 24 HE2 -0.03 0.06 -0.10 -0.04 6.85 6.74 1rnfA1 CYS 25 H 0.09 0.32 -0.28 -0.55 8.50 8.09 1rnfA1 CYS 25 HA -0.15 0.06 0.31 -0.75 4.58 4.05 1rnfA1 CYS 25 HB2 0.11 0.14 0.04 -0.04 2.97 3.22 1rnfA1 CYS 25 HB3 -0.02 -0.00 -0.16 -0.04 2.97 2.75 1rnfA1 ASN 26 H 0.02 0.55 -0.05 -0.55 8.53 8.50 1rnfA1 ASN 26 HA 0.09 0.07 0.30 -0.75 4.76 4.47 1rnfA1 ASN 26 HB2 0.02 0.02 0.14 -0.04 2.88 3.01 1rnfA1 ASN 26 HB3 0.02 0.04 -0.01 -0.04 2.79 2.80 1rnfA1 ASN 26 HD21 0.05 -0.04 0.02 -0.04 7.03 7.03 1rnfA1 ASN 26 HD22 0.04 -0.02 -0.02 -0.04 7.74 7.70 1rnfA1 LEU 27 H -0.14 0.30 -0.45 -0.55 8.37 7.54 1rnfA1 LEU 27 HA -0.10 0.10 0.56 -0.75 4.35 4.16 1rnfA1 LEU 27 HB2 -0.14 0.20 0.18 -0.04 1.64 1.84 1rnfA1 LEU 27 HB3 -0.21 -0.01 -0.03 -0.04 1.64 1.36 1rnfA1 LEU 27 HG -0.09 -0.01 -0.01 -0.04 1.64 1.49 1rnfA1 LEU 27 HD13 -0.05 0.00 -0.02 -0.04 0.93 0.82 1rnfA1 LEU 27 HD23 -0.04 -0.00 -0.05 -0.04 0.89 0.76 1rnfA1 MET 28 H -0.48 0.63 0.06 -0.55 8.47 8.13 1rnfA1 MET 28 HA -0.38 0.02 0.46 -0.75 4.52 3.87 1rnfA1 MET 28 HB2 -1.03 0.10 0.12 -0.04 2.15 1.29 1rnfA1 MET 28 HB3 -1.13 0.06 -0.07 -0.04 2.03 0.84 1rnfA1 MET 28 HG2 -1.24 0.02 0.07 -0.04 2.63 1.43 1rnfA1 MET 28 HG3 -1.25 -0.02 -0.04 -0.04 2.56 1.20 1rnfA1 MET 28 HE3 -0.67 0.02 -0.02 -0.04 2.10 1.38 1rnfA1 MET 29 H -0.24 0.65 -0.16 -0.55 8.47 8.17 1rnfA1 MET 29 HA -0.05 0.09 0.31 -0.75 4.52 4.11 1rnfA1 MET 29 HB2 -0.32 0.11 -0.05 -0.04 2.15 1.85 1rnfA1 MET 29 HB3 -0.30 -0.07 -0.15 -0.04 2.03 1.48 1rnfA1 MET 29 HG2 -0.33 0.04 -0.00 -0.04 2.63 2.29 1rnfA1 MET 29 HG3 -1.45 -0.06 -0.18 -0.04 2.56 0.82 1rnfA1 MET 29 HE3 -0.24 0.01 -0.13 -0.04 2.10 1.69 1rnfA1 GLN 30 H -0.13 0.25 -0.60 -0.55 8.47 7.44 1rnfA1 GLN 30 HA -0.07 -0.05 0.46 -0.75 4.36 3.96 1rnfA1 GLN 30 HB2 -0.05 0.12 0.12 -0.04 2.15 2.30 1rnfA1 GLN 30 HB3 -0.08 0.13 0.18 -0.04 2.02 2.21 1rnfA1 GLN 30 HG2 -0.06 -0.02 -0.18 -0.04 2.40 2.10 1rnfA1 GLN 30 HG3 -0.05 -0.05 0.03 -0.04 2.39 2.28 1rnfA1 GLN 30 HE21 -0.03 -0.06 0.01 -0.04 6.97 6.85 1rnfA1 GLN 30 HE22 -0.05 0.05 0.07 -0.04 7.69 7.72 1rnfA1 ARG 31 H -0.14 0.58 0.08 -0.55 8.46 8.44 1rnfA1 ARG 31 HA -0.10 0.02 0.44 -0.75 4.34 3.95 1rnfA1 ARG 31 HB2 -0.14 0.03 0.12 -0.04 1.90 1.87 1rnfA1 ARG 31 HB3 -0.20 0.03 0.13 -0.04 1.80 1.72 1rnfA1 ARG 31 HG2 -0.13 0.04 -0.09 -0.04 1.67 1.45 1rnfA1 ARG 31 HG3 -0.10 -0.03 0.07 -0.04 1.67 1.56 1rnfA1 ARG 31 HD2 -0.20 -0.01 -0.04 -0.04 3.22 2.92 1rnfA1 ARG 31 HD3 -0.13 -0.02 -0.02 -0.04 3.22 3.00 1rnfA1 ARG 32 H -0.12 0.52 -0.31 -0.55 8.46 8.01 1rnfA1 ARG 32 HA -0.10 0.10 0.64 -0.75 4.34 4.23 1rnfA1 ARG 32 HB2 -0.03 -0.01 0.06 -0.04 1.90 1.89 1rnfA1 ARG 32 HB3 -0.08 0.14 0.16 -0.04 1.80 1.99 1rnfA1 ARG 32 HG2 -0.17 -0.06 0.05 -0.04 1.67 1.45 1rnfA1 ARG 32 HG3 0.06 0.04 0.03 -0.04 1.67 1.75 1rnfA1 ARG 32 HD2 -0.10 0.10 0.13 -0.04 3.22 3.31 1rnfA1 ARG 32 HD3 -0.13 -0.05 -0.19 -0.04 3.22 2.81 1rnfA1 LYS 33 H -0.09 0.37 -0.67 -0.55 8.42 7.47 1rnfA1 LYS 33 HA -0.09 0.03 0.33 -0.75 4.32 3.84 1rnfA1 LYS 33 HB2 -0.07 0.20 -0.45 -0.04 1.87 1.51 1rnfA1 LYS 33 HB3 -0.07 -0.09 0.29 -0.04 1.79 1.88 1rnfA1 LYS 33 HG2 -0.07 -0.07 0.04 -0.04 1.46 1.32 1rnfA1 LYS 33 HG3 -0.09 -0.01 0.07 -0.04 1.46 1.39 1rnfA1 LYS 33 HD2 -0.07 0.19 -0.07 -0.04 1.69 1.70 1rnfA1 LYS 33 HD3 -0.06 0.02 -0.14 -0.04 1.68 1.45 1rnfA1 LYS 33 HE2 -0.04 -0.05 0.00 -0.04 2.99 2.86 1rnfA1 LYS 33 HE3 -0.06 -0.05 0.02 -0.04 2.99 2.86 1rnfA1 MET 34 H -0.08 0.64 0.01 -0.55 8.47 8.49 1rnfA1 MET 34 HA -0.04 0.19 0.99 -0.75 4.52 4.91 1rnfA1 MET 34 HB2 -0.11 0.11 0.11 -0.04 2.15 2.22 1rnfA1 MET 34 HB3 -0.06 -0.12 0.20 -0.04 2.03 2.00 1rnfA1 MET 34 HG2 -0.09 -0.05 0.01 -0.04 2.63 2.45 1rnfA1 MET 34 HG3 -0.12 0.16 -0.27 -0.04 2.56 2.29 1rnfA1 MET 34 HE3 -0.18 0.03 0.00 -0.04 2.10 1.91 1rnfA1 THR 35 H -0.06 0.16 -0.17 -0.55 8.28 7.65 1rnfA1 THR 35 HA 0.03 0.37 0.88 -0.75 4.39 4.92 1rnfA1 THR 35 HB 0.04 -0.12 -0.00 -0.04 4.32 4.20 1rnfA1 THR 35 HG23 0.07 0.04 -0.36 -0.04 1.22 0.93 1rnfA1 LEU 36 H -0.12 0.19 -0.21 -0.55 8.37 7.68 1rnfA1 LEU 36 HA -0.23 0.08 0.38 -0.75 4.35 3.83 1rnfA1 LEU 36 HB2 -0.30 0.13 0.12 -0.04 1.64 1.55 1rnfA1 LEU 36 HB3 -1.18 -0.03 0.04 -0.04 1.64 0.43 1rnfA1 LEU 36 HG -0.52 -0.01 0.01 -0.04 1.64 1.08 1rnfA1 LEU 36 HD13 -0.16 0.00 0.05 -0.04 0.93 0.77 1rnfA1 LEU 36 HD23 -0.23 0.03 0.05 -0.04 0.89 0.70 1rnfA1 TYR 37 H -0.10 0.03 -0.04 -0.55 8.29 7.63 1rnfA1 TYR 37 HA 0.04 0.26 0.90 -0.75 4.56 5.01 1rnfA1 TYR 37 HB2 0.06 -0.00 -0.05 -0.04 3.06 3.02 1rnfA1 TYR 37 HB3 0.04 0.01 0.05 -0.04 2.98 3.05 1rnfA1 TYR 37 HD2 0.02 0.03 -0.03 -0.04 7.15 7.13 1rnfA1 TYR 37 HE2 0.01 0.02 -0.02 -0.04 6.85 6.82 1rnfA1 HIS 38 H 0.17 0.13 -0.05 -0.55 8.41 8.12 1rnfA1 HIS 38 HA 0.06 0.10 0.68 -0.75 4.63 4.71 1rnfA1 HIS 38 HB2 0.10 0.01 -0.32 -0.04 3.26 3.01 1rnfA1 HIS 38 HB3 0.08 0.01 -0.15 -0.04 3.20 3.10 1rnfA1 HIS 38 HD2 0.04 0.06 0.04 -0.04 6.97 7.07 1rnfA1 HIS 38 HE1 0.03 0.00 -0.00 -0.04 7.75 7.74 1rnfA1 CYS 39 H -0.43 0.12 0.10 -0.55 8.50 7.74 1rnfA1 CYS 39 HA 0.06 0.14 0.69 -0.75 4.58 4.72 1rnfA1 CYS 39 HB2 -0.17 -0.00 0.14 -0.04 2.97 2.89 1rnfA1 CYS 39 HB3 -0.07 0.07 -0.05 -0.04 2.97 2.89 1rnfA1 LYS 40 H 0.14 0.44 0.25 -0.55 8.42 8.70 1rnfA1 LYS 40 HA 0.15 -0.04 0.41 -0.75 4.32 4.08 1rnfA1 LYS 40 HB2 0.06 0.15 0.21 -0.04 1.87 2.25 1rnfA1 LYS 40 HB3 0.06 -0.04 0.08 -0.04 1.79 1.85 1rnfA1 LYS 40 HG2 0.06 0.01 -0.18 -0.04 1.46 1.31 1rnfA1 LYS 40 HG3 0.08 -0.07 0.09 -0.04 1.46 1.52 1rnfA1 LYS 40 HD2 -0.04 0.02 0.07 -0.04 1.69 1.70 1rnfA1 LYS 40 HD3 -0.11 -0.00 -0.01 -0.04 1.68 1.51 1rnfA1 LYS 40 HE2 0.05 -0.04 0.08 -0.04 2.99 3.04 1rnfA1 LYS 40 HE3 0.00 -0.02 0.05 -0.04 2.99 2.99 1rnfA1 ARG 41 H 0.15 0.08 0.23 -0.55 8.46 8.37 1rnfA1 ARG 41 HA 0.12 0.06 0.40 -0.75 4.34 4.16 1rnfA1 ARG 41 HB2 0.12 0.02 0.18 -0.04 1.90 2.18 1rnfA1 ARG 41 HB3 0.15 -0.01 0.13 -0.04 1.80 2.03 1rnfA1 ARG 41 HG2 0.12 -0.02 -0.04 -0.04 1.67 1.70 1rnfA1 ARG 41 HG3 0.07 0.01 0.08 -0.04 1.67 1.78 1rnfA1 ARG 41 HD2 0.07 -0.00 0.00 -0.04 3.22 3.25 1rnfA1 ARG 41 HD3 0.04 -0.00 -0.01 -0.04 3.22 3.21 1rnfA1 PHE 42 H 0.22 0.19 0.02 -0.55 8.34 8.22 1rnfA1 PHE 42 HA 0.10 0.38 0.96 -0.75 4.62 5.30 1rnfA1 PHE 42 HB2 0.06 -0.00 -0.16 -0.04 3.15 3.00 1rnfA1 PHE 42 HB3 0.06 -0.04 0.03 -0.04 3.06 3.07 1rnfA1 PHE 42 HD2 0.07 0.01 -0.07 -0.04 7.28 7.24 1rnfA1 PHE 42 HE2 0.07 -0.03 -0.17 -0.04 7.38 7.21 1rnfA1 PHE 42 HZ 0.06 -0.04 -0.09 -0.04 7.32 7.21 1rnfA1 ASN 43 H -0.70 0.59 0.34 -0.55 8.53 8.21 1rnfA1 ASN 43 HA -0.36 0.09 0.59 -0.75 4.76 4.32 1rnfA1 ASN 43 HB2 -0.28 0.01 -0.20 -0.04 2.88 2.37 1rnfA1 ASN 43 HB3 -0.50 -0.06 -0.05 -0.04 2.79 2.14 1rnfA1 ASN 43 HD21 -1.11 0.65 0.09 -0.04 7.03 6.62 1rnfA1 ASN 43 HD22 -1.53 -0.20 -0.22 -0.04 7.74 5.74 1rnfA1 THR 44 H -0.58 0.25 0.19 -0.55 8.28 7.59 1rnfA1 THR 44 HA -0.39 0.23 1.15 -0.75 4.39 4.63 1rnfA1 THR 44 HB -1.05 -0.00 0.03 -0.04 4.32 3.25 1rnfA1 THR 44 HG23 -0.13 0.01 -0.19 -0.04 1.22 0.86 1rnfA1 PHE 45 H -0.08 0.52 0.35 -0.55 8.34 8.58 1rnfA1 PHE 45 HA -0.22 0.29 0.93 -0.75 4.62 4.86 1rnfA1 PHE 45 HB2 -0.01 -0.12 0.08 -0.04 3.15 3.06 1rnfA1 PHE 45 HB3 -0.04 0.03 -0.17 -0.04 3.06 2.84 1rnfA1 PHE 45 HD2 -0.05 -0.03 -0.23 -0.04 7.28 6.94 1rnfA1 PHE 45 HE2 -0.25 0.03 -0.15 -0.04 7.38 6.96 1rnfA1 PHE 45 HZ -0.28 -0.01 -0.34 -0.04 7.32 6.65 1rnfA1 ILE 46 H -0.06 1.10 0.38 -0.55 8.25 9.11 1rnfA1 ILE 46 HA -0.18 0.23 1.08 -0.75 4.18 4.56 1rnfA1 ILE 46 HB 0.00 -0.02 0.14 -0.04 1.89 1.98 1rnfA1 ILE 46 HG12 0.04 -0.02 -0.17 -0.04 1.49 1.30 1rnfA1 ILE 46 HG13 -0.16 -0.02 -0.29 -0.04 1.21 0.70 1rnfA1 ILE 46 HG23 0.05 -0.03 -0.17 -0.04 0.93 0.75 1rnfA1 ILE 46 HD13 0.09 -0.01 -0.12 -0.04 0.88 0.79 1rnfA1 HIS 47 H -0.13 0.73 0.17 -0.55 8.41 8.63 1rnfA1 HIS 47 HA 0.01 0.31 0.71 -0.75 4.63 4.91 1rnfA1 HIS 47 HB2 -0.03 -0.11 0.17 -0.04 3.26 3.26 1rnfA1 HIS 47 HB3 -0.07 0.26 0.20 -0.04 3.20 3.55 1rnfA1 HIS 47 HD2 -0.06 0.01 -0.33 -0.04 6.97 6.54 1rnfA1 HIS 47 HE1 0.06 -0.08 -0.28 -0.04 7.75 7.40 1rnfA1 GLU 48 H 0.08 0.32 -0.24 -0.55 8.60 8.22 1rnfA1 GLU 48 HA 0.07 0.17 0.73 -0.75 4.29 4.51 1rnfA1 GLU 48 HB2 0.08 0.00 -0.16 -0.04 2.09 1.97 1rnfA1 GLU 48 HB3 0.08 -0.06 0.05 -0.04 1.99 2.01 1rnfA1 GLU 48 HG2 0.07 -0.02 -0.70 -0.04 2.34 1.65 1rnfA1 GLU 48 HG3 0.07 0.00 -0.14 -0.04 2.34 2.23 1rnfA1 ASP 49 H 0.08 0.15 0.14 -0.55 8.40 8.23 1rnfA1 ASP 49 HA 0.08 0.13 0.53 -0.75 4.63 4.61 1rnfA1 ASP 49 HB2 0.12 0.00 0.17 -0.04 2.71 2.96 1rnfA1 ASP 49 HB3 0.17 -0.09 0.07 -0.04 2.70 2.80 1rnfA1 ILE 50 H 0.06 0.21 0.21 -0.55 8.25 8.18 1rnfA1 ILE 50 HA 0.03 0.14 0.37 -0.75 4.18 3.96 1rnfA1 ILE 50 HB -0.11 -0.03 0.15 -0.04 1.89 1.85 1rnfA1 ILE 50 HG12 -0.01 0.05 0.08 -0.04 1.49 1.58 1rnfA1 ILE 50 HG13 0.01 -0.01 0.13 -0.04 1.21 1.29 1rnfA1 ILE 50 HG23 -0.32 0.02 -0.10 -0.04 0.93 0.50 1rnfA1 ILE 50 HD13 -0.06 0.02 0.04 -0.04 0.88 0.84 1rnfA1 TRP 51 H 0.22 0.07 -0.28 -0.55 7.97 7.43 1rnfA1 TRP 51 HA 0.05 0.15 0.55 -0.75 4.62 4.62 1rnfA1 TRP 51 HB2 0.04 -0.04 0.03 -0.04 3.23 3.22 1rnfA1 TRP 51 HB3 0.03 0.07 -0.02 -0.04 3.23 3.27 1rnfA1 TRP 51 HD1 0.04 -0.03 0.00 -0.04 7.22 7.19 1rnfA1 TRP 51 HE1 0.04 0.02 -0.02 -0.04 10.20 10.20 1rnfA1 TRP 51 HE3 0.02 -0.03 0.02 -0.04 7.59 7.56 1rnfA1 TRP 51 HZ2 0.03 0.01 -0.02 -0.04 7.44 7.42 1rnfA1 TRP 51 HZ3 -0.00 0.05 -0.03 -0.04 7.13 7.10 1rnfA1 TRP 51 HH2 0.01 0.03 -0.02 -0.04 7.19 7.17 1rnfA1 ASN 52 H 0.19 0.23 -0.27 -0.55 8.53 8.13 1rnfA1 ASN 52 HA 0.14 0.11 0.48 -0.75 4.76 4.73 1rnfA1 ASN 52 HB2 0.11 0.17 0.14 -0.04 2.88 3.25 1rnfA1 ASN 52 HB3 0.09 0.04 -0.04 -0.04 2.79 2.84 1rnfA1 ASN 52 HD21 0.08 0.06 0.06 -0.04 7.03 7.19 1rnfA1 ASN 52 HD22 0.09 -0.29 0.15 -0.04 7.74 7.65 1rnfA1 ILE 53 H 0.11 0.31 -0.29 -0.55 8.25 7.83 1rnfA1 ILE 53 HA 0.10 0.11 0.49 -0.75 4.18 4.13 1rnfA1 ILE 53 HB 0.14 0.09 0.02 -0.04 1.89 2.09 1rnfA1 ILE 53 HG12 0.14 0.00 -0.16 -0.04 1.49 1.43 1rnfA1 ILE 53 HG13 0.11 -0.05 -0.20 -0.04 1.21 1.02 1rnfA1 ILE 53 HG23 0.25 0.00 -0.16 -0.04 0.93 0.98 1rnfA1 ILE 53 HD13 0.12 -0.01 -0.22 -0.04 0.88 0.73 1rnfA1 ARG 54 H 0.05 0.41 -0.06 -0.55 8.46 8.30 1rnfA1 ARG 54 HA -0.07 0.07 0.43 -0.75 4.34 4.02 1rnfA1 ARG 54 HB2 0.01 -0.02 0.13 -0.04 1.90 1.97 1rnfA1 ARG 54 HB3 -0.07 0.06 0.07 -0.04 1.80 1.82 1rnfA1 ARG 54 HG2 -0.17 -0.02 0.09 -0.04 1.67 1.53 1rnfA1 ARG 54 HG3 -0.16 0.24 0.13 -0.04 1.67 1.83 1rnfA1 ARG 54 HD2 -0.27 -0.01 0.02 -0.04 3.22 2.93 1rnfA1 ARG 54 HD3 -0.82 -0.08 -0.03 -0.04 3.22 2.25 1rnfA1 SER 55 H 0.11 0.21 -0.68 -0.55 8.46 7.56 1rnfA1 SER 55 HA 0.06 0.06 0.40 -0.75 4.49 4.26 1rnfA1 SER 55 HB2 0.15 0.04 0.09 -0.04 3.95 4.19 1rnfA1 SER 55 HB3 0.10 0.17 0.06 -0.04 3.93 4.22 1rnfA1 ILE 56 H 0.03 0.35 -0.56 -0.55 8.25 7.51 1rnfA1 ILE 56 HA 0.02 0.07 0.45 -0.75 4.18 3.96 1rnfA1 ILE 56 HB 0.03 0.20 -0.00 -0.04 1.89 2.07 1rnfA1 ILE 56 HG12 0.05 -0.03 -0.07 -0.04 1.49 1.40 1rnfA1 ILE 56 HG13 0.06 0.15 0.01 -0.04 1.21 1.39 1rnfA1 ILE 56 HG23 0.06 0.02 -0.33 -0.04 0.93 0.64 1rnfA1 ILE 56 HD13 0.09 -0.03 -0.13 -0.04 0.88 0.77 1rnfA1 CYS 57 H -0.10 0.29 -0.44 -0.55 8.50 7.70 1rnfA1 CYS 57 HA -0.60 0.03 0.21 -0.75 4.58 3.46 1rnfA1 CYS 57 HB2 -0.15 0.22 -0.04 -0.04 2.97 2.96 1rnfA1 CYS 57 HB3 -0.25 -0.06 -0.10 -0.04 2.97 2.52 1rnfA1 SER 58 H -0.10 0.22 -0.68 -0.55 8.46 7.36 1rnfA1 SER 58 HA -0.10 0.16 0.68 -0.75 4.49 4.47 1rnfA1 SER 58 HB2 -0.02 0.11 0.04 -0.04 3.95 4.04 1rnfA1 SER 58 HB3 -0.02 -0.07 0.11 -0.04 3.93 3.91 1rnfA1 THR 59 H -0.05 0.41 -0.33 -0.55 8.28 7.76 1rnfA1 THR 59 HA 0.04 0.01 0.55 -0.75 4.39 4.23 1rnfA1 THR 59 HB 0.07 -0.10 0.17 -0.04 4.32 4.41 1rnfA1 THR 59 HG23 0.03 -0.01 0.09 -0.04 1.22 1.29 1rnfA1 THR 60 H 0.05 -0.00 0.16 -0.55 8.28 7.94 1rnfA1 THR 60 HA 0.06 0.02 0.38 -0.75 4.39 4.09 1rnfA1 THR 60 HB 0.03 -0.03 0.05 -0.04 4.32 4.32 1rnfA1 THR 60 HG23 0.01 0.05 0.05 -0.04 1.22 1.29 1rnfA1 ASN 61 H 0.03 0.00 0.20 -0.55 8.53 8.22 1rnfA1 ASN 61 HA -0.28 0.31 0.69 -0.75 4.76 4.73 1rnfA1 ASN 61 HB2 -0.01 -0.14 0.22 -0.04 2.88 2.91 1rnfA1 ASN 61 HB3 -0.08 0.02 0.07 -0.04 2.79 2.76 1rnfA1 ASN 61 HD21 0.10 -0.03 0.06 -0.04 7.03 7.12 1rnfA1 ASN 61 HD22 0.05 -0.11 0.09 -0.04 7.74 7.72 1rnfA1 ILE 62 H -0.25 0.64 0.26 -0.55 8.25 8.35 1rnfA1 ILE 62 HA -0.06 0.13 0.73 -0.75 4.18 4.22 1rnfA1 ILE 62 HB -0.05 -0.07 0.04 -0.04 1.89 1.77 1rnfA1 ILE 62 HG12 -0.11 0.05 -0.32 -0.04 1.49 1.08 1rnfA1 ILE 62 HG13 -0.10 -0.03 -0.52 -0.04 1.21 0.52 1rnfA1 ILE 62 HG23 -0.04 0.03 -0.27 -0.04 0.93 0.62 1rnfA1 ILE 62 HD13 -0.04 -0.01 -0.21 -0.04 0.88 0.57 1rnfA1 GLN 63 H -0.05 0.10 0.08 -0.55 8.47 8.06 1rnfA1 GLN 63 HA -0.05 0.18 0.63 -0.75 4.36 4.36 1rnfA1 GLN 63 HB2 -0.03 -0.04 0.07 -0.04 2.15 2.11 1rnfA1 GLN 63 HB3 -0.03 -0.04 0.04 -0.04 2.02 1.95 1rnfA1 GLN 63 HG2 -0.03 0.31 -0.08 -0.04 2.40 2.56 1rnfA1 GLN 63 HG3 -0.03 0.12 -0.06 -0.04 2.39 2.38 1rnfA1 GLN 63 HE21 -0.01 -0.04 -0.02 -0.04 6.97 6.85 1rnfA1 GLN 63 HE22 -0.02 0.03 -0.04 -0.04 7.69 7.62 1rnfA1 CYS 64 H -0.04 0.61 0.20 -0.55 8.50 8.72 1rnfA1 CYS 64 HA -0.03 0.14 0.53 -0.75 4.58 4.46 1rnfA1 CYS 64 HB2 -0.03 -0.14 -0.02 -0.04 2.97 2.74 1rnfA1 CYS 64 HB3 -0.01 -0.05 0.06 -0.04 2.97 2.93 1rnfA1 LYS 65 H 0.00 0.16 0.09 -0.55 8.42 8.12 1rnfA1 LYS 65 HA -0.01 0.14 0.33 -0.75 4.32 4.03 1rnfA1 LYS 65 HB2 0.02 -0.02 0.07 -0.04 1.87 1.90 1rnfA1 LYS 65 HB3 0.01 0.04 0.04 -0.04 1.79 1.84 1rnfA1 LYS 65 HG2 -0.00 0.03 -0.01 -0.04 1.46 1.43 1rnfA1 LYS 65 HG3 -0.00 -0.05 -0.02 -0.04 1.46 1.35 1rnfA1 LYS 65 HD2 0.04 0.07 0.00 -0.04 1.69 1.76 1rnfA1 LYS 65 HD3 0.02 -0.01 -0.00 -0.04 1.68 1.65 1rnfA1 LYS 65 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.88 1rnfA1 LYS 65 HE3 -0.02 -0.06 -0.16 -0.04 2.99 2.71 1rnfA1 ASN 66 H -0.02 -0.04 -0.40 -0.55 8.53 7.52 1rnfA1 ASN 66 HA -0.02 0.25 0.69 -0.75 4.76 4.93 1rnfA1 ASN 66 HB2 -0.03 0.05 0.13 -0.04 2.88 2.99 1rnfA1 ASN 66 HB3 -0.04 0.03 0.00 -0.04 2.79 2.74 1rnfA1 ASN 66 HD21 -0.08 -0.00 -0.05 -0.04 7.03 6.86 1rnfA1 ASN 66 HD22 -0.08 0.06 -0.02 -0.04 7.74 7.66 1rnfA1 GLY 67 H -0.02 0.43 -0.39 -0.55 8.43 7.90 1rnfA1 GLY 67 HA2 -0.02 0.05 0.30 -0.51 4.01 3.83 1rnfA1 GLY 67 HA3 -0.02 0.18 0.73 -0.51 4.01 4.40 1rnfA1 LYS 68 H -0.03 0.01 -0.39 -0.55 8.42 7.46 1rnfA1 LYS 68 HA -0.03 0.13 0.40 -0.75 4.32 4.08 1rnfA1 LYS 68 HB2 -0.04 -0.07 0.00 -0.04 1.87 1.72 1rnfA1 LYS 68 HB3 -0.03 -0.04 0.07 -0.04 1.79 1.76 1rnfA1 LYS 68 HG2 -0.02 0.06 0.00 -0.04 1.46 1.46 1rnfA1 LYS 68 HG3 -0.03 0.04 -0.04 -0.04 1.46 1.39 1rnfA1 LYS 68 HD2 -0.03 -0.03 -0.02 -0.04 1.69 1.56 1rnfA1 LYS 68 HD3 -0.02 0.03 -0.01 -0.04 1.68 1.64 1rnfA1 LYS 68 HE2 -0.03 0.04 -0.02 -0.04 2.99 2.94 1rnfA1 LYS 68 HE3 -0.05 -0.03 -0.03 -0.04 2.99 2.83 1rnfA1 MET 69 H -0.03 0.16 0.11 -0.55 8.47 8.16 1rnfA1 MET 69 HA -0.06 0.26 0.89 -0.75 4.52 4.86 1rnfA1 MET 69 HB2 -0.03 -0.01 0.11 -0.04 2.15 2.18 1rnfA1 MET 69 HB3 -0.05 0.04 0.12 -0.04 2.03 2.09 1rnfA1 MET 69 HG2 -0.03 0.04 -0.28 -0.04 2.63 2.32 1rnfA1 MET 69 HG3 -0.02 -0.00 -0.03 -0.04 2.56 2.46 1rnfA1 MET 69 HE3 -0.03 0.00 -0.12 -0.04 2.10 1.91 1rnfA1 ASN 70 H -0.05 0.01 -0.23 -0.55 8.53 7.72 1rnfA1 ASN 70 HA -0.05 0.30 0.97 -0.75 4.76 5.23 1rnfA1 ASN 70 HB2 0.04 0.23 0.29 -0.04 2.88 3.41 1rnfA1 ASN 70 HB3 0.00 -0.05 0.05 -0.04 2.79 2.76 1rnfA1 ASN 70 HD21 -0.01 -0.07 -0.05 -0.04 7.03 6.87 1rnfA1 ASN 70 HD22 0.01 0.20 0.06 -0.04 7.74 7.96 1rnfA1 CYS 71 H -0.22 0.33 -0.22 -0.55 8.50 7.84 1rnfA1 CYS 71 HA -0.07 0.25 1.05 -0.75 4.58 5.06 1rnfA1 CYS 71 HB2 -0.11 0.14 -0.29 -0.04 2.97 2.67 1rnfA1 CYS 71 HB3 -0.09 0.01 -0.15 -0.04 2.97 2.70 1rnfA1 HIS 72 H -0.01 0.49 0.37 -0.55 8.41 8.71 1rnfA1 HIS 72 HA -0.02 0.18 0.71 -0.75 4.63 4.75 1rnfA1 HIS 72 HB2 -0.02 -0.14 -0.18 -0.04 3.26 2.89 1rnfA1 HIS 72 HB3 -0.01 0.11 0.06 -0.04 3.20 3.32 1rnfA1 HIS 72 HD2 -0.01 0.32 -0.30 -0.04 6.97 6.94 1rnfA1 HIS 72 HE1 -0.03 -0.07 -0.12 -0.04 7.75 7.49 1rnfA1 GLU 73 H 0.07 0.26 0.19 -0.55 8.60 8.58 1rnfA1 GLU 73 HA 0.02 0.36 1.27 -0.75 4.29 5.18 1rnfA1 GLU 73 HB2 0.01 -0.04 0.02 -0.04 2.09 2.04 1rnfA1 GLU 73 HB3 -0.01 -0.01 -0.08 -0.04 1.99 1.84 1rnfA1 GLU 73 HG2 -0.01 -0.00 -0.08 -0.04 2.34 2.21 1rnfA1 GLU 73 HG3 0.02 0.02 0.10 -0.04 2.34 2.44 1rnfA1 GLY 74 H 0.03 0.51 0.37 -0.55 8.43 8.79 1rnfA1 GLY 74 HA2 0.04 0.08 0.53 -0.51 4.01 4.14 1rnfA1 GLY 74 HA3 0.05 0.07 0.28 -0.51 4.01 3.91 1rnfA1 VAL 75 H 0.04 0.19 0.09 -0.55 8.24 8.01 1rnfA1 VAL 75 HA 0.04 0.24 0.65 -0.75 4.13 4.31 1rnfA1 VAL 75 HB 0.03 0.00 0.07 -0.04 2.12 2.18 1rnfA1 VAL 75 HG13 0.03 -0.04 -0.33 -0.04 0.97 0.59 1rnfA1 VAL 75 HG23 0.03 -0.01 -0.09 -0.04 0.95 0.84 1rnfA1 VAL 76 H 0.06 0.69 0.23 -0.55 8.24 8.66 1rnfA1 VAL 76 HA 0.05 0.16 0.88 -0.75 4.13 4.47 1rnfA1 VAL 76 HB 0.06 0.00 -0.04 -0.04 2.12 2.11 1rnfA1 VAL 76 HG13 0.07 -0.02 -0.42 -0.04 0.97 0.57 1rnfA1 VAL 76 HG23 0.08 0.02 -0.21 -0.04 0.95 0.80 1rnfA1 LYS 77 H 0.06 0.16 0.15 -0.55 8.42 8.23 1rnfA1 LYS 77 HA 0.06 0.10 0.75 -0.75 4.32 4.47 1rnfA1 LYS 77 HB2 0.09 0.09 0.24 -0.04 1.87 2.26 1rnfA1 LYS 77 HB3 0.12 0.07 0.08 -0.04 1.79 2.02 1rnfA1 LYS 77 HG2 0.04 -0.05 0.05 -0.04 1.46 1.46 1rnfA1 LYS 77 HG3 0.05 -0.03 0.11 -0.04 1.46 1.55 1rnfA1 LYS 77 HD2 0.03 0.02 0.03 -0.04 1.69 1.73 1rnfA1 LYS 77 HD3 0.02 -0.04 0.03 -0.04 1.68 1.64 1rnfA1 LYS 77 HE2 0.04 0.01 0.11 -0.04 2.99 3.10 1rnfA1 LYS 77 HE3 0.06 0.07 0.10 -0.04 2.99 3.18 1rnfA1 VAL 78 H 0.06 0.78 0.56 -0.55 8.24 9.09 1rnfA1 VAL 78 HA -0.19 0.30 1.08 -0.75 4.13 4.56 1rnfA1 VAL 78 HB -0.05 0.01 0.04 -0.04 2.12 2.07 1rnfA1 VAL 78 HG13 0.04 0.05 -0.32 -0.04 0.97 0.70 1rnfA1 VAL 78 HG23 0.06 -0.01 -0.24 -0.04 0.95 0.71 1rnfA1 THR 79 H -0.04 0.45 0.30 -0.55 8.28 8.44 1rnfA1 THR 79 HA 0.10 0.23 0.89 -0.75 4.39 4.86 1rnfA1 THR 79 HB 0.37 0.02 0.10 -0.04 4.32 4.76 1rnfA1 THR 79 HG23 0.23 -0.02 -0.17 -0.04 1.22 1.22 1rnfA1 ASP 80 H 0.07 0.63 0.32 -0.55 8.40 8.87 1rnfA1 ASP 80 HA -0.23 0.20 0.99 -0.75 4.63 4.84 1rnfA1 ASP 80 HB2 0.15 -0.03 0.17 -0.04 2.71 2.96 1rnfA1 ASP 80 HB3 0.18 0.04 -0.04 -0.04 2.70 2.84 1rnfA1 CYS 81 H -0.38 0.91 0.40 -0.55 8.50 8.89 1rnfA1 CYS 81 HA 0.11 0.24 0.97 -0.75 4.58 5.15 1rnfA1 CYS 81 HB2 -0.21 0.04 0.08 -0.04 2.97 2.84 1rnfA1 CYS 81 HB3 -0.10 -0.04 -0.10 -0.04 2.97 2.68 1rnfA1 ARG 82 H 0.25 0.49 0.31 -0.55 8.46 8.96 1rnfA1 ARG 82 HA 0.42 0.29 1.10 -0.75 4.34 5.39 1rnfA1 ARG 82 HB2 0.42 -0.05 -0.04 -0.04 1.90 2.19 1rnfA1 ARG 82 HB3 0.20 -0.07 0.14 -0.04 1.80 2.03 1rnfA1 ARG 82 HG2 0.15 0.18 0.02 -0.04 1.67 1.98 1rnfA1 ARG 82 HG3 0.13 -0.07 0.01 -0.04 1.67 1.70 1rnfA1 ARG 82 HD2 0.09 -0.11 -0.05 -0.04 3.22 3.12 1rnfA1 ARG 82 HD3 0.05 0.19 -0.18 -0.04 3.22 3.24 1rnfA1 ASP 83 H 0.16 0.77 0.33 -0.55 8.40 9.11 1rnfA1 ASP 83 HA -0.76 0.03 0.47 -0.75 4.63 3.61 1rnfA1 ASP 83 HB2 -0.16 0.21 0.06 -0.04 2.71 2.78 1rnfA1 ASP 83 HB3 -0.05 -0.00 0.17 -0.04 2.70 2.78 1rnfA1 THR 84 H -0.26 0.59 0.43 -0.55 8.28 8.49 1rnfA1 THR 84 HA -0.04 0.19 0.71 -0.75 4.39 4.49 1rnfA1 THR 84 HB -0.03 0.00 0.09 -0.04 4.32 4.34 1rnfA1 THR 84 HG23 -0.03 0.02 -0.16 -0.04 1.22 1.02 1rnfA1 GLY 85 H -0.14 0.08 0.02 -0.55 8.43 7.85 1rnfA1 GLY 85 HA2 -0.08 0.04 0.28 -0.51 4.01 3.74 1rnfA1 GLY 85 HA3 -0.05 0.18 0.50 -0.51 4.01 4.13 1rnfA1 SER 86 H -0.07 -0.03 -0.38 -0.55 8.46 7.44 1rnfA1 SER 86 HA -0.03 0.10 0.41 -0.75 4.49 4.22 1rnfA1 SER 86 HB2 -0.03 0.03 -0.05 -0.04 3.95 3.86 1rnfA1 SER 86 HB3 -0.03 0.03 0.04 -0.04 3.93 3.93 1rnfA1 SER 87 H -0.07 -0.03 -0.01 -0.55 8.46 7.80 1rnfA1 SER 87 HA -0.04 0.25 0.74 -0.75 4.49 4.69 1rnfA1 SER 87 HB2 -0.03 0.01 0.10 -0.04 3.95 3.99 1rnfA1 SER 87 HB3 -0.03 0.03 -0.03 -0.04 3.93 3.86 1rnfA1 ARG 88 H -0.03 0.19 0.09 -0.55 8.46 8.15 1rnfA1 ARG 88 HA -0.09 0.09 0.76 -0.75 4.34 4.35 1rnfA1 ARG 88 HB2 -0.02 0.19 -0.07 -0.04 1.90 1.97 1rnfA1 ARG 88 HB3 -0.04 -0.02 0.07 -0.04 1.80 1.76 1rnfA1 ARG 88 HG2 -0.04 -0.02 -0.19 -0.04 1.67 1.38 1rnfA1 ARG 88 HG3 -0.02 -0.00 0.06 -0.04 1.67 1.66 1rnfA1 ARG 88 HD2 -0.00 0.02 -0.00 -0.04 3.22 3.19 1rnfA1 ARG 88 HD3 -0.01 0.01 -0.03 -0.04 3.22 3.15 1rnfA1 ALA 89 H -0.07 0.04 0.02 -0.55 8.40 7.84 1rnfA1 ALA 89 HA -0.01 -0.06 0.16 -0.75 4.34 3.67 1rnfA1 ALA 89 HB3 0.01 0.09 -0.32 -0.04 1.41 1.15 1rnfA1 PRO 90 HA -0.01 0.15 0.31 -0.51 4.44 4.38 1rnfA1 PRO 90 HB2 -0.02 -0.01 0.10 -0.04 2.28 2.31 1rnfA1 PRO 90 HB3 -0.03 0.11 0.11 -0.04 2.02 2.17 1rnfA1 PRO 90 HG2 -0.01 -0.00 -0.05 -0.04 2.03 1.92 1rnfA1 PRO 90 HG3 -0.01 0.02 0.06 -0.04 2.03 2.06 1rnfA1 PRO 90 HD2 -0.01 0.06 0.16 -0.04 3.68 3.84 1rnfA1 PRO 90 HD3 0.00 0.13 0.34 -0.04 3.65 4.07 1rnfA1 ASN 91 H -0.01 0.44 -0.09 -0.55 8.53 8.32 1rnfA1 ASN 91 HA -0.00 0.18 0.71 -0.75 4.76 4.90 1rnfA1 ASN 91 HB2 -0.01 0.02 0.12 -0.04 2.88 2.96 1rnfA1 ASN 91 HB3 -0.01 -0.03 0.07 -0.04 2.79 2.77 1rnfA1 ASN 91 HD21 -0.01 -0.00 -0.02 -0.04 7.03 6.95 1rnfA1 ASN 91 HD22 -0.01 -0.01 -0.00 -0.04 7.74 7.67 1rnfA1 CYS 92 H 0.02 0.26 -0.46 -0.55 8.50 7.78 1rnfA1 CYS 92 HA -0.08 0.07 0.27 -0.75 4.58 4.09 1rnfA1 CYS 92 HB2 0.24 0.05 -0.09 -0.04 2.97 3.13 1rnfA1 CYS 92 HB3 -0.06 0.01 -0.14 -0.04 2.97 2.74 1rnfA1 ARG 93 H -0.18 0.11 0.17 -0.55 8.46 8.00 1rnfA1 ARG 93 HA 0.04 0.18 0.92 -0.75 4.34 4.74 1rnfA1 ARG 93 HB2 -0.07 -0.12 0.10 -0.04 1.90 1.77 1rnfA1 ARG 93 HB3 -0.01 0.04 0.04 -0.04 1.80 1.83 1rnfA1 ARG 93 HG2 -0.02 0.11 -0.55 -0.04 1.67 1.17 1rnfA1 ARG 93 HG3 -0.05 -0.04 -0.02 -0.04 1.67 1.53 1rnfA1 ARG 93 HD2 -0.02 0.01 -0.06 -0.04 3.22 3.11 1rnfA1 ARG 93 HD3 -0.01 -0.03 -0.04 -0.04 3.22 3.10 1rnfA1 TYR 94 H 0.18 0.19 0.14 -0.55 8.29 8.24 1rnfA1 TYR 94 HA 0.03 0.31 0.95 -0.75 4.56 5.09 1rnfA1 TYR 94 HB2 0.02 -0.09 -0.15 -0.04 3.06 2.80 1rnfA1 TYR 94 HB3 0.04 0.03 -0.11 -0.04 2.98 2.90 1rnfA1 TYR 94 HD2 0.01 -0.03 -0.58 -0.04 7.15 6.51 1rnfA1 TYR 94 HE2 -0.01 0.15 -0.28 -0.04 6.85 6.68 1rnfA1 ARG 95 H 0.17 0.57 0.32 -0.55 8.46 8.97 1rnfA1 ARG 95 HA 0.09 0.06 0.87 -0.75 4.34 4.61 1rnfA1 ARG 95 HB2 0.06 0.01 0.03 -0.04 1.90 1.96 1rnfA1 ARG 95 HB3 0.10 0.06 0.12 -0.04 1.80 2.03 1rnfA1 ARG 95 HG2 0.07 0.01 -0.04 -0.04 1.67 1.67 1rnfA1 ARG 95 HG3 0.08 0.11 -0.14 -0.04 1.67 1.68 1rnfA1 ARG 95 HD2 0.04 0.01 0.04 -0.04 3.22 3.28 1rnfA1 ARG 95 HD3 0.05 -0.01 0.11 -0.04 3.22 3.33 1rnfA1 ALA 96 H 0.09 0.10 0.12 -0.55 8.40 8.16 1rnfA1 ALA 96 HA 0.13 0.50 1.14 -0.75 4.34 5.34 1rnfA1 ALA 96 HB3 0.12 -0.06 -0.35 -0.04 1.41 1.08 1rnfA1 ILE 97 H 0.10 0.49 0.29 -0.55 8.25 8.59 1rnfA1 ILE 97 HA 0.07 0.14 0.79 -0.75 4.18 4.42 1rnfA1 ILE 97 HB 0.12 -0.04 0.10 -0.04 1.89 2.02 1rnfA1 ILE 97 HG12 0.08 0.09 -0.04 -0.04 1.49 1.58 1rnfA1 ILE 97 HG13 0.11 -0.03 -0.36 -0.04 1.21 0.90 1rnfA1 ILE 97 HG23 0.07 0.02 -0.10 -0.04 0.93 0.88 1rnfA1 ILE 97 HD13 0.09 -0.00 -0.05 -0.04 0.88 0.87 1rnfA1 ALA 98 H 0.05 0.21 0.20 -0.55 8.40 8.31 1rnfA1 ALA 98 HA 0.06 0.27 1.13 -0.75 4.34 5.05 1rnfA1 ALA 98 HB3 0.01 -0.01 0.14 -0.04 1.41 1.51 1rnfA1 SER 99 H 0.06 0.65 0.41 -0.55 8.46 9.02 1rnfA1 SER 99 HA 0.04 0.06 0.43 -0.75 4.49 4.26 1rnfA1 SER 99 HB2 0.04 -0.00 0.01 -0.04 3.95 3.97 1rnfA1 SER 99 HB3 0.05 0.18 -0.12 -0.04 3.93 4.00 1rnfA1 THR 100 H 0.04 0.29 0.12 -0.55 8.28 8.18 1rnfA1 THR 100 HA 0.05 0.19 0.64 -0.75 4.39 4.51 1rnfA1 THR 100 HB 0.03 -0.02 0.15 -0.04 4.32 4.44 1rnfA1 THR 100 HG23 0.03 -0.01 -0.29 -0.04 1.22 0.91 1rnfA1 ARG 101 H 0.05 0.64 0.18 -0.55 8.46 8.79 1rnfA1 ARG 101 HA 0.04 0.14 0.85 -0.75 4.34 4.62 1rnfA1 ARG 101 HB2 0.05 -0.03 0.07 -0.04 1.90 1.95 1rnfA1 ARG 101 HB3 0.06 -0.04 -0.30 -0.04 1.80 1.47 1rnfA1 ARG 101 HG2 0.08 -0.01 -0.18 -0.04 1.67 1.51 1rnfA1 ARG 101 HG3 0.08 0.19 -0.53 -0.04 1.67 1.36 1rnfA1 ARG 101 HD2 0.08 0.02 -0.08 -0.04 3.22 3.20 1rnfA1 ARG 101 HD3 0.09 -0.04 -0.16 -0.04 3.22 3.06 1rnfA1 ARG 102 H 0.04 0.12 0.15 -0.55 8.46 8.21 1rnfA1 ARG 102 HA 0.03 0.16 0.50 -0.75 4.34 4.28 1rnfA1 ARG 102 HB2 0.02 -0.02 0.05 -0.04 1.90 1.91 1rnfA1 ARG 102 HB3 0.02 -0.03 0.14 -0.04 1.80 1.90 1rnfA1 ARG 102 HG2 0.00 0.00 -0.30 -0.04 1.67 1.34 1rnfA1 ARG 102 HG3 0.01 0.02 -0.05 -0.04 1.67 1.61 1rnfA1 ARG 102 HD2 0.01 -0.02 -0.04 -0.04 3.22 3.13 1rnfA1 ARG 102 HD3 -0.00 0.01 -0.10 -0.04 3.22 3.09 1rnfA1 VAL 103 H 0.03 0.64 0.48 -0.55 8.24 8.83 1rnfA1 VAL 103 HA -0.02 0.25 0.96 -0.75 4.13 4.57 1rnfA1 VAL 103 HB 0.03 -0.02 0.03 -0.04 2.12 2.12 1rnfA1 VAL 103 HG13 0.17 0.03 -0.21 -0.04 0.97 0.92 1rnfA1 VAL 103 HG23 0.11 0.02 -0.14 -0.04 0.95 0.89 1rnfA1 VAL 104 H -0.35 0.73 0.20 -0.55 8.24 8.27 1rnfA1 VAL 104 HA -0.08 0.41 1.11 -0.75 4.13 4.82 1rnfA1 VAL 104 HB -0.17 -0.14 0.08 -0.04 2.12 1.85 1rnfA1 VAL 104 HG13 -0.08 0.00 -0.17 -0.04 0.97 0.68 1rnfA1 VAL 104 HG23 -0.06 0.01 -0.30 -0.04 0.95 0.55 1rnfA1 ILE 105 H -0.03 0.70 0.37 -0.55 8.25 8.75 1rnfA1 ILE 105 HA -0.11 -0.01 1.22 -0.75 4.18 4.53 1rnfA1 ILE 105 HB -0.04 0.06 0.05 -0.04 1.89 1.92 1rnfA1 ILE 105 HG12 0.06 -0.01 -0.14 -0.04 1.49 1.36 1rnfA1 ILE 105 HG13 0.05 0.01 0.02 -0.04 1.21 1.25 1rnfA1 ILE 105 HG23 0.19 -0.03 -0.21 -0.04 0.93 0.84 1rnfA1 ILE 105 HD13 -0.03 -0.00 -0.24 -0.04 0.88 0.56 1rnfA1 ALA 106 H 0.04 0.77 0.40 -0.55 8.40 9.07 1rnfA1 ALA 106 HA 0.06 0.32 1.02 -0.75 4.34 4.98 1rnfA1 ALA 106 HB3 0.12 -0.03 0.03 -0.04 1.41 1.48 1rnfA1 CYS 107 H 0.12 0.61 0.33 -0.55 8.50 9.02 1rnfA1 CYS 107 HA -0.09 0.21 1.09 -0.75 4.58 5.04 1rnfA1 CYS 107 HB2 -0.01 0.09 0.05 -0.04 2.97 3.06 1rnfA1 CYS 107 HB3 -0.11 -0.01 -0.12 -0.04 2.97 2.69 1rnfA1 GLU 108 H -0.09 0.62 0.38 -0.55 8.60 8.97 1rnfA1 GLU 108 HA -0.02 0.18 0.90 -0.75 4.29 4.59 1rnfA1 GLU 108 HB2 -0.02 -0.01 -0.03 -0.04 2.09 1.98 1rnfA1 GLU 108 HB3 -0.02 -0.04 -0.02 -0.04 1.99 1.87 1rnfA1 GLU 108 HG2 -0.01 -0.02 0.08 -0.04 2.34 2.35 1rnfA1 GLU 108 HG3 -0.00 0.08 -0.16 -0.04 2.34 2.21 1rnfA1 GLY 109 H -0.02 0.08 0.12 -0.55 8.43 8.07 1rnfA1 GLY 109 HA2 -0.02 -0.03 0.33 -0.51 4.01 3.78 1rnfA1 GLY 109 HA3 -0.04 0.18 0.51 -0.51 4.01 4.15 1rnfA1 ASN 110 H -0.02 0.19 0.02 -0.55 8.53 8.18 1rnfA1 ASN 110 HA -0.02 0.04 0.59 -0.75 4.76 4.62 1rnfA1 ASN 110 HB2 -0.01 0.04 -0.13 -0.04 2.88 2.73 1rnfA1 ASN 110 HB3 -0.01 -0.03 0.11 -0.04 2.79 2.82 1rnfA1 ASN 110 HD21 -0.00 -0.00 -0.03 -0.04 7.03 6.96 1rnfA1 ASN 110 HD22 -0.00 -0.02 -0.02 -0.04 7.74 7.66 1rnfA1 PRO 111 HA -0.02 0.04 0.32 -0.51 4.44 4.27 1rnfA1 PRO 111 HB2 -0.00 0.13 -0.06 -0.04 2.28 2.31 1rnfA1 PRO 111 HB3 0.02 0.00 0.08 -0.04 2.02 2.07 1rnfA1 PRO 111 HG2 -0.02 0.04 -0.05 -0.04 2.03 1.96 1rnfA1 PRO 111 HG3 0.03 0.01 0.04 -0.04 2.03 2.07 1rnfA1 PRO 111 HD2 -0.00 0.10 0.41 -0.04 3.68 4.15 1rnfA1 PRO 111 HD3 0.01 0.06 0.16 -0.04 3.65 3.84 1rnfA1 GLN 112 H -0.05 0.07 0.03 -0.55 8.47 7.98 1rnfA1 GLN 112 HA -0.10 0.29 0.36 -0.75 4.36 4.16 1rnfA1 GLN 112 HB2 -0.09 -0.05 0.03 -0.04 2.15 2.00 1rnfA1 GLN 112 HB3 -0.12 -0.01 -0.12 -0.04 2.02 1.73 1rnfA1 GLN 112 HG2 -0.05 0.40 -0.13 -0.04 2.40 2.58 1rnfA1 GLN 112 HG3 -0.04 -0.12 0.01 -0.04 2.39 2.19 1rnfA1 GLN 112 HE21 0.02 0.06 -0.10 -0.04 6.97 6.91 1rnfA1 GLN 112 HE22 -0.03 -0.07 -0.37 -0.04 7.69 7.18 1rnfA1 VAL 113 H -0.18 0.54 0.35 -0.55 8.24 8.41 1rnfA1 VAL 113 HA -0.42 0.16 0.78 -0.75 4.13 3.90 1rnfA1 VAL 113 HB -1.40 0.04 0.10 -0.04 2.12 0.82 1rnfA1 VAL 113 HG13 -0.51 0.00 -0.23 -0.04 0.97 0.19 1rnfA1 VAL 113 HG23 -0.23 0.01 -0.01 -0.04 0.95 0.68 1rnfA1 PRO 114 HA -0.30 0.16 0.60 -0.51 4.44 4.39 1rnfA1 PRO 114 HB2 -1.54 0.00 -0.03 -0.04 2.28 0.68 1rnfA1 PRO 114 HB3 -0.63 0.02 -0.02 -0.04 2.02 1.35 1rnfA1 PRO 114 HG2 0.00 0.00 -0.03 -0.04 2.03 1.97 1rnfA1 PRO 114 HG3 -0.15 0.11 -0.10 -0.04 2.03 1.84 1rnfA1 PRO 114 HD2 -0.58 0.09 0.22 -0.04 3.68 3.36 1rnfA1 PRO 114 HD3 -0.33 0.15 0.18 -0.04 3.65 3.61 1rnfA1 VAL 115 H -0.15 0.81 0.49 -0.55 8.24 8.85 1rnfA1 VAL 115 HA 0.04 0.24 0.81 -0.75 4.13 4.47 1rnfA1 VAL 115 HB 0.06 -0.07 0.03 -0.04 2.12 2.11 1rnfA1 VAL 115 HG13 -0.02 0.03 -0.16 -0.04 0.97 0.78 1rnfA1 VAL 115 HG23 0.02 0.01 -0.19 -0.04 0.95 0.76 1rnfA1 HIS 116 H -0.04 0.27 0.26 -0.55 8.41 8.36 1rnfA1 HIS 116 HA 0.27 0.15 0.63 -0.75 4.63 4.92 1rnfA1 HIS 116 HB2 0.08 0.16 -0.12 -0.04 3.26 3.35 1rnfA1 HIS 116 HB3 0.03 -0.10 -0.07 -0.04 3.20 3.02 1rnfA1 HIS 116 HD2 -0.00 -0.14 -0.29 -0.04 6.97 6.50 1rnfA1 HIS 116 HE1 0.08 0.02 0.00 -0.04 7.75 7.81 1rnfA1 PHE 117 H -0.18 0.26 0.12 -0.55 8.34 7.99 1rnfA1 PHE 117 HA -0.08 0.10 0.81 -0.75 4.62 4.70 1rnfA1 PHE 117 HB2 -0.85 0.03 0.06 -0.04 3.15 2.34 1rnfA1 PHE 117 HB3 -0.54 0.02 0.18 -0.04 3.06 2.69 1rnfA1 PHE 117 HD2 -0.17 0.01 -0.12 -0.04 7.28 6.96 1rnfA1 PHE 117 HE2 -0.04 -0.02 -0.12 -0.04 7.38 7.16 1rnfA1 PHE 117 HZ -0.04 -0.00 -0.08 -0.04 7.32 7.16 1rnfA1 ASP 118 H -0.42 0.48 0.35 -0.55 8.40 8.26 1rnfA1 ASP 118 HA 0.01 0.08 0.55 -0.75 4.63 4.52 1rnfA1 ASP 118 HB2 -0.00 -0.04 -0.12 -0.04 2.71 2.51 1rnfA1 ASP 118 HB3 -0.14 0.01 -0.01 -0.04 2.70 2.52 1rnfA1 GLY 119 H -0.55 0.38 0.15 -0.55 8.43 7.87 1rnfA1 GLY 119 HA2 -0.09 0.21 0.32 -0.51 4.01 3.94 1rnfA1 GLY 119 HA3 -0.11 0.08 0.16 -0.51 4.01 3.64