============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TRP 6 1.040 1.858 -7.050 -5.190 -99.200 -91.000 TRP6 6 1.020 1.120 -8.255 -7.065 -99.200 -91.000 PHE 42 1.000 -18.133 1.728 -6.006 -99.200 -91.000 HIS 77 0.900 -9.011 -7.479 11.190 -99.200 -91.000 HIS 80 0.900 -3.558 -3.199 3.495 -99.200 -91.000 PHE 87 1.000 3.123 -3.769 -7.367 -99.200 -91.000 HIS 95 0.900 -2.478 10.607 -11.843 -99.200 -91.000 HIS 99 0.900 10.133 4.613 -3.091 -99.200 -91.000 PHE 106 1.000 11.028 12.052 2.894 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nr3A13 MET 1 H -0.05 0.00 0.04 -0.55 8.47 7.92 1nr3A13 MET 1 HA -0.05 -0.03 0.19 -0.75 4.52 3.88 1nr3A13 MET 1 HB3 -0.03 -0.01 0.10 -0.04 2.03 2.05 1nr3A13 MET 1 HG3 -0.04 -0.01 0.03 -0.04 2.56 2.50 1nr3A13 MET 1 HE3 -0.05 0.01 -0.01 -0.04 2.10 2.01 1nr3A13 MET 1 HB2 -0.03 -0.03 0.10 -0.04 2.15 2.15 1nr3A13 MET 1 HG2 -0.05 0.01 0.04 -0.04 2.63 2.59 1nr3A13 ARG 2 H -0.05 0.13 0.08 -0.55 8.46 8.06 1nr3A13 ARG 2 HA -0.02 0.24 0.93 -0.75 4.34 4.73 1nr3A13 ARG 2 HB3 -0.02 0.07 0.06 -0.04 1.80 1.88 1nr3A13 ARG 2 HG3 -0.01 0.03 -0.04 -0.04 1.67 1.60 1nr3A13 ARG 2 HD3 -0.01 0.04 0.10 -0.04 3.22 3.30 1nr3A13 ARG 2 HB2 -0.02 -0.02 -0.04 -0.04 1.90 1.78 1nr3A13 ARG 2 HG2 -0.01 0.03 0.15 -0.04 1.67 1.79 1nr3A13 ARG 2 HD2 -0.00 -0.02 0.02 -0.04 3.22 3.18 1nr3A13 GLU 3 H -0.02 0.17 0.17 -0.55 8.60 8.38 1nr3A13 GLU 3 HA -0.03 0.25 1.01 -0.75 4.29 4.77 1nr3A13 GLU 3 HB3 -0.02 0.04 -0.02 -0.04 1.99 1.94 1nr3A13 GLU 3 HG3 -0.02 -0.03 0.13 -0.04 2.34 2.38 1nr3A13 GLU 3 HB2 -0.03 -0.00 0.03 -0.04 2.09 2.06 1nr3A13 GLU 3 HG2 -0.01 0.03 0.03 -0.04 2.34 2.34 1nr3A13 ARG 4 H -0.02 0.31 0.17 -0.55 8.46 8.37 1nr3A13 ARG 4 HA -0.04 0.03 0.34 -0.75 4.34 3.92 1nr3A13 ARG 4 HB3 0.01 0.26 0.16 -0.04 1.80 2.19 1nr3A13 ARG 4 HG3 0.13 -0.01 -0.26 -0.04 1.67 1.50 1nr3A13 ARG 4 HD3 0.03 0.03 -0.15 -0.04 3.22 3.09 1nr3A13 ARG 4 HB2 0.03 -0.07 0.05 -0.04 1.90 1.87 1nr3A13 ARG 4 HG2 0.00 -0.04 -0.52 -0.04 1.67 1.07 1nr3A13 ARG 4 HD2 0.08 -0.04 -0.11 -0.04 3.22 3.10 1nr3A13 GLY 5 H -0.15 0.26 0.16 -0.55 8.43 8.15 1nr3A13 GLY 5 HA2 -1.24 0.17 0.40 -0.51 4.01 2.82 1nr3A13 GLY 5 HA3 -0.79 0.11 0.31 -0.51 4.01 3.13 1nr3A13 TRP 6 H -1.73 0.27 0.03 -0.55 7.97 6.00 1nr3A13 TRP 6 HA -0.16 0.04 0.72 -0.75 4.62 4.47 1nr3A13 TRP 6 HB3 -0.17 -0.08 0.10 -0.04 3.23 3.05 1nr3A13 TRP 6 HD1 -0.32 -0.06 -0.02 -0.04 7.22 6.78 1nr3A13 TRP 6 HE1 -0.11 0.05 -0.07 -0.04 10.20 10.03 1nr3A13 TRP 6 HE3 -0.14 0.03 -0.06 -0.04 7.59 7.37 1nr3A13 TRP 6 HZ2 0.16 0.09 -0.11 -0.04 7.44 7.53 1nr3A13 TRP 6 HZ3 -0.05 0.09 -0.03 -0.04 7.13 7.10 1nr3A13 TRP 6 HH2 0.03 0.17 0.11 -0.04 7.19 7.46 1nr3A13 TRP 6 HB2 -0.14 0.09 0.25 -0.04 3.23 3.39 1nr3A13 SER 7 H -0.06 0.31 -0.54 -0.55 8.46 7.62 1nr3A13 SER 7 HA 0.08 0.20 0.70 -0.75 4.49 4.71 1nr3A13 SER 7 HB3 0.02 0.08 0.12 -0.04 3.93 4.12 1nr3A13 SER 7 HB2 -0.03 -0.02 -0.13 -0.04 3.95 3.73 1nr3A13 GLN 8 H 0.01 -0.09 0.06 -0.55 8.47 7.90 1nr3A13 GLN 8 HA 0.01 0.13 0.30 -0.75 4.36 4.04 1nr3A13 GLN 8 HB3 -0.01 0.02 0.19 -0.04 2.02 2.19 1nr3A13 GLN 8 HG3 0.00 0.08 0.27 -0.04 2.39 2.70 1nr3A13 GLN 8 HE21 -0.00 -0.01 0.03 -0.04 6.97 6.95 1nr3A13 GLN 8 HE22 -0.01 0.00 0.01 -0.04 7.69 7.65 1nr3A13 GLN 8 HB2 -0.02 -0.08 -0.39 -0.04 2.15 1.62 1nr3A13 GLN 8 HG2 -0.00 -0.01 0.11 -0.04 2.40 2.45 1nr3A13 LYS 9 H 0.02 -0.08 0.05 -0.55 8.42 7.86 1nr3A13 LYS 9 HA 0.01 0.33 0.89 -0.75 4.32 4.79 1nr3A13 LYS 9 HB3 0.04 0.03 0.10 -0.04 1.79 1.91 1nr3A13 LYS 9 HG3 0.04 -0.05 -0.00 -0.04 1.46 1.41 1nr3A13 LYS 9 HD3 0.02 -0.00 0.03 -0.04 1.68 1.69 1nr3A13 LYS 9 HE3 -0.03 -0.07 -0.18 -0.04 2.99 2.67 1nr3A13 LYS 9 HB2 0.05 -0.27 0.22 -0.04 1.87 1.82 1nr3A13 LYS 9 HG2 -0.00 -0.08 0.11 -0.04 1.46 1.44 1nr3A13 LYS 9 HD2 0.02 0.03 -0.03 -0.04 1.69 1.66 1nr3A13 LYS 9 HE2 0.00 0.28 -0.13 -0.04 2.99 3.11 1nr3A13 LYS 10 H 0.03 -0.22 0.06 -0.55 8.42 7.74 1nr3A13 LYS 10 HA 0.02 0.25 0.48 -0.75 4.32 4.32 1nr3A13 LYS 10 HB3 0.02 -0.15 0.14 -0.04 1.79 1.75 1nr3A13 LYS 10 HG3 0.01 0.08 0.08 -0.04 1.46 1.59 1nr3A13 LYS 10 HD3 0.01 0.04 -0.01 -0.04 1.68 1.68 1nr3A13 LYS 10 HE3 0.01 -0.07 0.04 -0.04 2.99 2.93 1nr3A13 LYS 10 HB2 0.02 0.07 -0.35 -0.04 1.87 1.56 1nr3A13 LYS 10 HG2 0.01 0.05 0.15 -0.04 1.46 1.62 1nr3A13 LYS 10 HD2 0.01 -0.10 -0.02 -0.04 1.69 1.54 1nr3A13 LYS 10 HE2 0.01 0.07 0.04 -0.04 2.99 3.06 1nr3A13 ILE 11 H 0.02 0.20 0.16 -0.55 8.25 8.09 1nr3A13 ILE 11 HA 0.01 0.22 0.59 -0.75 4.18 4.25 1nr3A13 ILE 11 HB 0.02 -0.02 0.08 -0.04 1.89 1.93 1nr3A13 ILE 11 HG13 0.02 -0.09 0.11 -0.04 1.21 1.21 1nr3A13 ILE 11 HG23 0.00 0.02 0.13 -0.04 0.93 1.04 1nr3A13 ILE 11 HD13 0.01 0.02 0.06 -0.04 0.88 0.93 1nr3A13 ILE 11 HG12 0.01 0.09 0.02 -0.04 1.49 1.57 1nr3A13 ALA 12 H 0.04 -0.22 -0.55 -0.55 8.40 7.12 1nr3A13 ALA 12 HA 0.05 0.05 0.33 -0.75 4.34 4.02 1nr3A13 ALA 12 HB3 0.08 0.08 -0.04 -0.04 1.41 1.49 1nr3A13 ARG 13 H 0.02 0.20 -0.48 -0.55 8.46 7.64 1nr3A13 ARG 13 HA 0.01 0.11 0.34 -0.75 4.34 4.04 1nr3A13 ARG 13 HB3 0.00 0.07 -0.04 -0.04 1.80 1.79 1nr3A13 ARG 13 HG3 0.01 -0.03 0.01 -0.04 1.67 1.62 1nr3A13 ARG 13 HD3 0.00 0.01 -0.00 -0.04 3.22 3.19 1nr3A13 ARG 13 HB2 0.01 -0.02 0.11 -0.04 1.90 1.96 1nr3A13 ARG 13 HG2 0.01 0.03 0.01 -0.04 1.67 1.68 1nr3A13 ARG 13 HD2 0.01 0.02 0.01 -0.04 3.22 3.22 1nr3A13 GLU 14 H -0.00 0.14 -0.01 -0.55 8.60 8.18 1nr3A13 GLU 14 HA -0.02 0.07 0.40 -0.75 4.29 3.99 1nr3A13 GLU 14 HB3 -0.02 0.05 0.03 -0.04 1.99 2.02 1nr3A13 GLU 14 HG3 -0.01 0.01 0.07 -0.04 2.34 2.36 1nr3A13 GLU 14 HB2 -0.01 -0.06 0.20 -0.04 2.09 2.18 1nr3A13 GLU 14 HG2 -0.02 0.02 0.04 -0.04 2.34 2.34 1nr3A13 LEU 15 H -0.02 0.36 -0.24 -0.55 8.37 7.93 1nr3A13 LEU 15 HA -0.06 0.04 0.42 -0.75 4.35 3.99 1nr3A13 LEU 15 HB3 -0.09 0.02 0.02 -0.04 1.64 1.55 1nr3A13 LEU 15 HG -0.02 0.36 0.00 -0.04 1.64 1.94 1nr3A13 LEU 15 HD13 0.06 -0.06 0.06 -0.04 0.93 0.94 1nr3A13 LEU 15 HD23 -0.04 -0.03 -0.01 -0.04 0.89 0.76 1nr3A13 LEU 15 HB2 -0.01 -0.08 0.11 -0.04 1.64 1.61 1nr3A13 LYS 16 H -0.05 0.60 -0.08 -0.55 8.42 8.34 1nr3A13 LYS 16 HA -0.14 -0.05 0.43 -0.75 4.32 3.81 1nr3A13 LYS 16 HB3 -0.02 0.14 0.27 -0.04 1.79 2.13 1nr3A13 LYS 16 HG3 -0.05 -0.02 -0.09 -0.04 1.46 1.25 1nr3A13 LYS 16 HD3 0.00 -0.03 0.01 -0.04 1.68 1.63 1nr3A13 LYS 16 HE3 0.00 -0.00 0.00 -0.04 2.99 2.95 1nr3A13 LYS 16 HB2 -0.04 -0.08 0.13 -0.04 1.87 1.84 1nr3A13 LYS 16 HG2 -0.03 0.02 -0.16 -0.04 1.46 1.26 1nr3A13 LYS 16 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.60 1nr3A13 LYS 16 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1nr3A13 THR 17 H -0.04 0.38 -0.19 -0.55 8.28 7.88 1nr3A13 THR 17 HA -0.04 0.01 0.40 -0.75 4.39 4.02 1nr3A13 THR 17 HB -0.02 0.02 0.14 -0.04 4.32 4.42 1nr3A13 THR 17 HG23 -0.03 0.01 -0.08 -0.04 1.22 1.09 1nr3A13 THR 18 H -0.06 0.29 -0.45 -0.55 8.28 7.50 1nr3A13 THR 18 HA -0.05 0.02 0.80 -0.75 4.39 4.41 1nr3A13 THR 18 HB -0.06 0.15 0.12 -0.04 4.32 4.49 1nr3A13 THR 18 HG23 -0.10 -0.05 -0.02 -0.04 1.22 1.01 1nr3A13 ARG 19 H -0.05 0.07 0.18 -0.55 8.46 8.10 1nr3A13 ARG 19 HA -0.06 -0.06 0.29 -0.75 4.34 3.75 1nr3A13 ARG 19 HB3 -0.08 -0.12 0.31 -0.04 1.80 1.87 1nr3A13 ARG 19 HG3 -0.11 0.04 0.22 -0.04 1.67 1.78 1nr3A13 ARG 19 HD3 -0.23 -0.11 0.13 -0.04 3.22 2.97 1nr3A13 ARG 19 HB2 -0.10 0.34 -0.39 -0.04 1.90 1.71 1nr3A13 ARG 19 HG2 -0.12 -0.48 0.26 -0.04 1.67 1.29 1nr3A13 ARG 19 HD2 -0.20 0.56 0.20 -0.04 3.22 3.74 1nr3A13 GLN 20 H -0.04 0.17 0.16 -0.55 8.47 8.22 1nr3A13 GLN 20 HA -0.03 0.18 0.49 -0.75 4.36 4.25 1nr3A13 GLN 20 HB3 -0.02 0.07 0.25 -0.04 2.02 2.28 1nr3A13 GLN 20 HG3 -0.02 0.03 0.08 -0.04 2.39 2.45 1nr3A13 GLN 20 HE21 -0.02 0.01 0.03 -0.04 6.97 6.95 1nr3A13 GLN 20 HE22 -0.01 0.01 0.01 -0.04 7.69 7.66 1nr3A13 GLN 20 HB2 -0.02 -0.03 0.22 -0.04 2.15 2.28 1nr3A13 GLN 20 HG2 -0.02 0.01 0.07 -0.04 2.40 2.42 1nr3A13 ASN 21 H -0.03 0.88 0.08 -0.55 8.53 8.92 1nr3A13 ASN 21 HA -0.02 -0.01 0.26 -0.75 4.76 4.23 1nr3A13 ASN 21 HB3 -0.02 -0.00 0.18 -0.04 2.79 2.91 1nr3A13 ASN 21 HD21 -0.02 0.08 -0.15 -0.04 7.03 6.90 1nr3A13 ASN 21 HD22 -0.02 0.01 -0.06 -0.04 7.74 7.64 1nr3A13 ASN 21 HB2 -0.02 0.24 0.03 -0.04 2.88 3.09 1nr3A13 VAL 22 H -0.02 -0.08 -0.67 -0.55 8.24 6.91 1nr3A13 VAL 22 HA 0.00 0.30 0.67 -0.75 4.13 4.35 1nr3A13 VAL 22 HB -0.02 -0.17 -0.08 -0.04 2.12 1.80 1nr3A13 VAL 22 HG13 0.01 0.01 0.01 -0.04 0.97 0.97 1nr3A13 VAL 22 HG23 -0.00 0.11 -0.12 -0.04 0.95 0.89 1nr3A13 SER 23 H -0.02 0.01 -0.53 -0.55 8.46 7.39 1nr3A13 SER 23 HA 0.02 0.12 0.24 -0.75 4.49 4.11 1nr3A13 SER 23 HB3 -0.01 -0.19 -0.02 -0.04 3.93 3.67 1nr3A13 SER 23 HB2 0.00 0.03 -0.49 -0.04 3.95 3.46 1nr3A13 ALA 24 H -0.06 0.17 0.07 -0.55 8.40 8.03 1nr3A13 ALA 24 HA -0.13 0.07 0.43 -0.75 4.34 3.96 1nr3A13 ALA 24 HB3 -0.05 0.04 0.08 -0.04 1.41 1.44 1nr3A13 ILE 25 H -0.09 0.12 -0.13 -0.55 8.25 7.60 1nr3A13 ILE 25 HA 0.04 0.18 0.52 -0.75 4.18 4.16 1nr3A13 ILE 25 HB 0.05 -0.04 0.02 -0.04 1.89 1.89 1nr3A13 ILE 25 HG13 0.03 -0.13 -0.19 -0.04 1.21 0.88 1nr3A13 ILE 25 HG23 0.21 0.03 -0.05 -0.04 0.93 1.09 1nr3A13 ILE 25 HD13 0.09 0.02 0.03 -0.04 0.88 0.99 1nr3A13 ILE 25 HG12 0.06 0.01 -0.02 -0.04 1.49 1.50 1nr3A13 GLU 26 H -0.32 0.03 -0.10 -0.55 8.60 7.67 1nr3A13 GLU 26 HA 0.28 0.14 0.41 -0.75 4.29 4.37 1nr3A13 GLU 26 HB3 -2.61 -0.02 0.08 -0.04 1.99 -0.60 1nr3A13 GLU 26 HG3 -0.36 -0.31 0.08 -0.04 2.34 1.72 1nr3A13 GLU 26 HB2 -0.81 0.09 0.00 -0.04 2.09 1.33 1nr3A13 GLU 26 HG2 -0.66 0.10 0.06 -0.04 2.34 1.80 1nr3A13 ARG 27 H -0.10 0.02 -0.22 -0.55 8.46 7.60 1nr3A13 ARG 27 HA 0.04 0.14 0.43 -0.75 4.34 4.19 1nr3A13 ARG 27 HB3 -0.00 0.09 -0.05 -0.04 1.80 1.79 1nr3A13 ARG 27 HG3 -0.05 0.02 0.04 -0.04 1.67 1.64 1nr3A13 ARG 27 HD3 0.00 0.02 -0.01 -0.04 3.22 3.18 1nr3A13 ARG 27 HB2 -0.04 -0.03 0.14 -0.04 1.90 1.93 1nr3A13 ARG 27 HG2 -0.03 -0.04 -0.03 -0.04 1.67 1.53 1nr3A13 ARG 27 HD2 0.00 0.03 -0.02 -0.04 3.22 3.19 1nr3A13 LYS 28 H 0.01 0.48 -0.01 -0.55 8.42 8.35 1nr3A13 LYS 28 HA 0.03 0.08 0.39 -0.75 4.32 4.07 1nr3A13 LYS 28 HB3 0.03 0.25 0.30 -0.04 1.79 2.32 1nr3A13 LYS 28 HG3 0.04 -0.05 -0.01 -0.04 1.46 1.39 1nr3A13 LYS 28 HD3 0.05 -0.01 0.01 -0.04 1.68 1.69 1nr3A13 LYS 28 HE3 0.02 0.10 0.09 -0.04 2.99 3.16 1nr3A13 LYS 28 HB2 0.02 -0.01 0.16 -0.04 1.87 2.00 1nr3A13 LYS 28 HG2 0.06 0.08 -0.34 -0.04 1.46 1.22 1nr3A13 LYS 28 HD2 0.03 0.14 0.05 -0.04 1.69 1.87 1nr3A13 LYS 28 HE2 0.04 -0.06 0.07 -0.04 2.99 2.99 1nr3A13 ALA 29 H 0.11 0.46 -0.38 -0.55 8.40 8.04 1nr3A13 ALA 29 HA 0.10 -0.02 0.39 -0.75 4.34 4.05 1nr3A13 ALA 29 HB3 0.24 -0.02 0.12 -0.04 1.41 1.72 1nr3A13 MET 30 H 0.18 0.54 -0.06 -0.55 8.47 8.59 1nr3A13 MET 30 HA 0.10 0.02 0.40 -0.75 4.52 4.29 1nr3A13 MET 30 HB3 0.09 0.01 0.04 -0.04 2.03 2.13 1nr3A13 MET 30 HG3 0.12 -0.05 0.07 -0.04 2.56 2.66 1nr3A13 MET 30 HE3 0.04 -0.00 0.03 -0.04 2.10 2.13 1nr3A13 MET 30 HB2 0.19 0.18 0.22 -0.04 2.15 2.70 1nr3A13 MET 30 HG2 0.07 -0.00 0.17 -0.04 2.63 2.83 1nr3A13 GLU 31 H 0.07 0.16 -1.18 -0.55 8.60 7.10 1nr3A13 GLU 31 HA 0.04 0.05 0.53 -0.75 4.29 4.15 1nr3A13 GLU 31 HB3 0.03 -0.08 0.24 -0.04 1.99 2.14 1nr3A13 GLU 31 HG3 0.03 -0.00 -0.03 -0.04 2.34 2.29 1nr3A13 GLU 31 HB2 0.04 0.03 0.23 -0.04 2.09 2.35 1nr3A13 GLU 31 HG2 0.02 -0.03 0.02 -0.04 2.34 2.31 1nr3A13 ASN 32 H 0.04 0.43 -0.63 -0.55 8.53 7.82 1nr3A13 ASN 32 HA 0.03 0.01 0.30 -0.75 4.76 4.35 1nr3A13 ASN 32 HB3 0.02 -0.04 0.23 -0.04 2.79 2.96 1nr3A13 ASN 32 HD21 0.02 -0.01 -0.05 -0.04 7.03 6.95 1nr3A13 ASN 32 HD22 0.02 -0.04 0.02 -0.04 7.74 7.71 1nr3A13 ASN 32 HB2 0.02 0.03 -0.35 -0.04 2.88 2.55 1nr3A13 ILE 33 H 0.05 0.35 -0.41 -0.55 8.25 7.69 1nr3A13 ILE 33 HA 0.03 -0.07 0.34 -0.75 4.18 3.72 1nr3A13 ILE 33 HB 0.06 0.31 0.34 -0.04 1.89 2.56 1nr3A13 ILE 33 HG13 0.04 0.19 -0.06 -0.04 1.21 1.34 1nr3A13 ILE 33 HG23 0.05 -0.04 -0.16 -0.04 0.93 0.74 1nr3A13 ILE 33 HD13 0.06 -0.04 -0.11 -0.04 0.88 0.75 1nr3A13 ILE 33 HG12 0.04 -0.26 0.09 -0.04 1.49 1.31 1nr3A13 GLU 34 H 0.03 -0.15 0.13 -0.55 8.60 8.06 1nr3A13 GLU 34 HA 0.02 0.09 0.43 -0.75 4.29 4.07 1nr3A13 GLU 34 HB3 0.01 -0.01 -0.08 -0.04 1.99 1.88 1nr3A13 GLU 34 HG3 0.01 0.06 0.03 -0.04 2.34 2.40 1nr3A13 GLU 34 HB2 0.02 0.12 -0.32 -0.04 2.09 1.86 1nr3A13 GLU 34 HG2 0.01 -0.01 0.21 -0.04 2.34 2.51 1nr3A13 LYS 35 H 0.02 0.07 0.03 -0.55 8.42 7.99 1nr3A13 LYS 35 HA 0.03 -0.05 0.31 -0.75 4.32 3.86 1nr3A13 LYS 35 HB3 0.02 0.20 0.43 -0.04 1.79 2.40 1nr3A13 LYS 35 HG3 0.01 -0.06 -0.21 -0.04 1.46 1.17 1nr3A13 LYS 35 HD3 0.01 -0.00 -0.04 -0.04 1.68 1.61 1nr3A13 LYS 35 HE3 0.01 -0.02 0.06 -0.04 2.99 3.00 1nr3A13 LYS 35 HB2 0.02 0.01 0.14 -0.04 1.87 1.99 1nr3A13 LYS 35 HG2 0.01 0.14 -0.57 -0.04 1.46 1.01 1nr3A13 LYS 35 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 1nr3A13 LYS 35 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 1nr3A13 SER 36 H 0.02 -0.06 0.04 -0.55 8.46 7.92 1nr3A13 SER 36 HA 0.01 0.31 0.91 -0.75 4.49 4.98 1nr3A13 SER 36 HB3 0.01 0.08 0.05 -0.04 3.93 4.03 1nr3A13 SER 36 HB2 0.02 -0.17 0.18 -0.04 3.95 3.93 1nr3A13 ARG 37 H 0.02 0.07 0.15 -0.55 8.46 8.14 1nr3A13 ARG 37 HA 0.00 0.15 0.36 -0.75 4.34 4.10 1nr3A13 ARG 37 HB3 0.02 -0.22 0.15 -0.04 1.80 1.71 1nr3A13 ARG 37 HG3 -0.00 0.07 0.07 -0.04 1.67 1.77 1nr3A13 ARG 37 HD3 0.00 0.02 0.04 -0.04 3.22 3.24 1nr3A13 ARG 37 HB2 0.02 -0.00 0.23 -0.04 1.90 2.10 1nr3A13 ARG 37 HG2 -0.01 0.01 0.01 -0.04 1.67 1.65 1nr3A13 ARG 37 HD2 0.01 -0.03 0.09 -0.04 3.22 3.24 1nr3A13 ASN 38 H 0.03 -0.03 0.06 -0.55 8.53 8.04 1nr3A13 ASN 38 HA 0.05 -0.02 0.25 -0.75 4.76 4.30 1nr3A13 ASN 38 HB3 0.07 -0.05 0.15 -0.04 2.79 2.92 1nr3A13 ASN 38 HD21 0.03 0.03 -0.54 -0.04 7.03 6.51 1nr3A13 ASN 38 HD22 0.04 -0.13 -0.28 -0.04 7.74 7.33 1nr3A13 ASN 38 HB2 0.06 0.21 0.51 -0.04 2.88 3.61 1nr3A13 THR 39 H 0.04 -0.00 0.05 -0.55 8.28 7.83 1nr3A13 THR 39 HA 0.05 0.26 0.52 -0.75 4.39 4.46 1nr3A13 THR 39 HB 0.04 -0.13 0.19 -0.04 4.32 4.38 1nr3A13 THR 39 HG23 0.02 0.04 -0.09 -0.04 1.22 1.16 1nr3A13 LEU 40 H 0.06 0.13 0.08 -0.55 8.37 8.09 1nr3A13 LEU 40 HA 0.08 0.12 0.29 -0.75 4.35 4.09 1nr3A13 LEU 40 HB3 0.06 -0.03 0.10 -0.04 1.64 1.73 1nr3A13 LEU 40 HG 0.07 0.05 -0.08 -0.04 1.64 1.64 1nr3A13 LEU 40 HD13 0.06 -0.08 -0.00 -0.04 0.93 0.87 1nr3A13 LEU 40 HD23 0.06 -0.00 -0.62 -0.04 0.89 0.28 1nr3A13 LEU 40 HB2 0.06 0.12 0.04 -0.04 1.64 1.82 1nr3A13 ASP 41 H 0.08 -0.14 -0.89 -0.55 8.40 6.90 1nr3A13 ASP 41 HA 0.05 0.17 0.39 -0.75 4.63 4.48 1nr3A13 ASP 41 HB3 0.09 0.10 -0.03 -0.04 2.70 2.82 1nr3A13 ASP 41 HB2 0.06 -0.11 -0.04 -0.04 2.71 2.58 1nr3A13 PHE 42 H 0.21 0.43 -0.09 -0.55 8.34 8.34 1nr3A13 PHE 42 HA 0.01 0.00 0.40 -0.75 4.62 4.27 1nr3A13 PHE 42 HB3 0.01 0.12 0.30 -0.04 3.06 3.46 1nr3A13 PHE 42 HD2 0.01 -0.00 -0.08 -0.04 7.28 7.16 1nr3A13 PHE 42 HE2 0.01 -0.01 -0.03 -0.04 7.38 7.30 1nr3A13 PHE 42 HZ 0.00 -0.01 -0.02 -0.04 7.32 7.25 1nr3A13 PHE 42 HB2 0.01 0.06 0.24 -0.04 3.15 3.43 1nr3A13 VAL 43 H 0.18 0.33 -0.50 -0.55 8.24 7.69 1nr3A13 VAL 43 HA -0.13 0.09 0.59 -0.75 4.13 3.92 1nr3A13 VAL 43 HB 0.16 -0.03 -0.02 -0.04 2.12 2.19 1nr3A13 VAL 43 HG13 0.05 0.04 -0.14 -0.04 0.97 0.87 1nr3A13 VAL 43 HG23 0.12 -0.00 -0.01 -0.04 0.95 1.02 1nr3A13 LYS 44 H 0.02 0.25 -0.25 -0.55 8.42 7.88 1nr3A13 LYS 44 HA -0.01 -0.01 0.52 -0.75 4.32 4.07 1nr3A13 LYS 44 HB3 0.02 0.04 0.40 -0.04 1.79 2.21 1nr3A13 LYS 44 HG3 -0.01 0.06 0.08 -0.04 1.46 1.55 1nr3A13 LYS 44 HD3 -0.01 0.06 -0.03 -0.04 1.68 1.66 1nr3A13 LYS 44 HE3 -0.02 -0.08 -0.07 -0.04 2.99 2.78 1nr3A13 LYS 44 HB2 0.01 0.05 0.23 -0.04 1.87 2.12 1nr3A13 LYS 44 HG2 0.01 -0.14 0.08 -0.04 1.46 1.37 1nr3A13 LYS 44 HD2 -0.03 -0.03 -0.65 -0.04 1.69 0.94 1nr3A13 LYS 44 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 1nr3A13 SER 45 H -0.08 0.42 -0.13 -0.55 8.46 8.12 1nr3A13 SER 45 HA -0.06 -0.02 0.29 -0.75 4.49 3.96 1nr3A13 SER 45 HB3 -0.21 0.14 0.07 -0.04 3.93 3.89 1nr3A13 SER 45 HB2 -0.09 -0.05 0.09 -0.04 3.95 3.87 1nr3A13 LEU 46 H -0.14 0.16 -0.48 -0.55 8.37 7.36 1nr3A13 LEU 46 HA -0.09 -0.06 0.30 -0.75 4.35 3.75 1nr3A13 LEU 46 HB3 -0.05 -0.04 -0.05 -0.04 1.64 1.46 1nr3A13 LEU 46 HG -0.12 -0.04 0.06 -0.04 1.64 1.50 1nr3A13 LEU 46 HD13 -0.03 -0.02 0.03 -0.04 0.93 0.87 1nr3A13 LEU 46 HD23 -0.05 -0.01 0.02 -0.04 0.89 0.81 1nr3A13 LEU 46 HB2 -0.09 0.31 0.15 -0.04 1.64 1.97 1nr3A13 LYS 47 H -0.04 0.35 -0.25 -0.55 8.42 7.92 1nr3A13 LYS 47 HA -0.03 0.10 0.45 -0.75 4.32 4.09 1nr3A13 LYS 47 HB3 -0.03 -0.16 0.33 -0.04 1.79 1.90 1nr3A13 LYS 47 HG3 -0.04 0.26 0.01 -0.04 1.46 1.64 1nr3A13 LYS 47 HD3 -0.03 -0.16 0.04 -0.04 1.68 1.48 1nr3A13 LYS 47 HE3 -0.04 0.03 -0.00 -0.04 2.99 2.94 1nr3A13 LYS 47 HB2 -0.03 0.23 0.11 -0.04 1.87 2.14 1nr3A13 LYS 47 HG2 -0.03 -0.22 0.05 -0.04 1.46 1.21 1nr3A13 LYS 47 HD2 -0.04 0.19 0.04 -0.04 1.69 1.84 1nr3A13 LYS 47 HE2 -0.04 -0.15 -0.02 -0.04 2.99 2.74 1nr3A13 SER 48 H -0.02 0.05 0.05 -0.55 8.46 8.00 1nr3A13 SER 48 HA -0.01 0.19 0.69 -0.75 4.49 4.60 1nr3A13 SER 48 HB3 0.00 0.01 -0.10 -0.04 3.93 3.80 1nr3A13 SER 48 HB2 -0.01 -0.07 0.07 -0.04 3.95 3.90 1nr3A13 PRO 49 HA -0.00 0.05 0.59 -0.51 4.44 4.57 1nr3A13 PRO 49 HB3 -0.00 -0.05 0.23 -0.04 2.02 2.16 1nr3A13 PRO 49 HG3 -0.00 0.02 0.16 -0.04 2.03 2.16 1nr3A13 PRO 49 HD3 -0.01 0.29 0.36 -0.04 3.65 4.25 1nr3A13 PRO 49 HB2 0.00 -0.04 0.04 -0.04 2.28 2.24 1nr3A13 PRO 49 HG2 -0.00 -0.03 0.14 -0.04 2.03 2.10 1nr3A13 PRO 49 HD2 -0.00 0.03 0.26 -0.04 3.68 3.93 1nr3A13 VAL 50 H -0.00 0.73 0.38 -0.55 8.24 8.80 1nr3A13 VAL 50 HA 0.00 0.18 0.77 -0.75 4.13 4.33 1nr3A13 VAL 50 HB -0.00 -0.08 -0.06 -0.04 2.12 1.93 1nr3A13 VAL 50 HG13 -0.00 -0.03 -0.10 -0.04 0.97 0.80 1nr3A13 VAL 50 HG23 -0.00 0.14 -0.37 -0.04 0.95 0.67 1nr3A13 ARG 51 H 0.01 0.33 0.14 -0.55 8.46 8.39 1nr3A13 ARG 51 HA 0.01 0.12 0.98 -0.75 4.34 4.70 1nr3A13 ARG 51 HB3 0.01 0.04 -0.05 -0.04 1.80 1.76 1nr3A13 ARG 51 HG3 0.01 -0.01 -0.03 -0.04 1.67 1.59 1nr3A13 ARG 51 HD3 0.01 -0.03 -0.29 -0.04 3.22 2.87 1nr3A13 ARG 51 HB2 0.01 -0.03 -0.05 -0.04 1.90 1.80 1nr3A13 ARG 51 HG2 0.01 0.03 0.16 -0.04 1.67 1.82 1nr3A13 ARG 51 HD2 0.01 0.00 -0.17 -0.04 3.22 3.02 1nr3A13 ILE 52 H 0.02 0.77 0.39 -0.55 8.25 8.88 1nr3A13 ILE 52 HA 0.02 0.10 0.69 -0.75 4.18 4.23 1nr3A13 ILE 52 HB 0.01 0.01 -0.02 -0.04 1.89 1.85 1nr3A13 ILE 52 HG13 0.01 0.10 -0.05 -0.04 1.21 1.22 1nr3A13 ILE 52 HG23 0.01 -0.02 0.10 -0.04 0.93 0.98 1nr3A13 ILE 52 HD13 -0.01 -0.02 -0.14 -0.04 0.88 0.67 1nr3A13 ILE 52 HG12 0.00 0.01 -0.49 -0.04 1.49 0.98 1nr3A13 LEU 53 H 0.02 0.16 0.19 -0.55 8.37 8.20 1nr3A13 LEU 53 HA 0.05 0.07 1.04 -0.75 4.35 4.75 1nr3A13 LEU 53 HB3 0.02 0.00 0.09 -0.04 1.64 1.72 1nr3A13 LEU 53 HG 0.04 0.11 -0.11 -0.04 1.64 1.64 1nr3A13 LEU 53 HD13 0.02 -0.00 -0.09 -0.04 0.93 0.82 1nr3A13 LEU 53 HD23 0.02 -0.04 -0.32 -0.04 0.89 0.51 1nr3A13 LEU 53 HB2 0.03 0.02 0.03 -0.04 1.64 1.67 1nr3A13 CYS 54 H 0.07 0.77 0.48 -0.55 8.50 9.28 1nr3A13 CYS 54 HA 0.03 0.08 1.03 -0.75 4.58 4.96 1nr3A13 CYS 54 HB3 0.08 0.18 0.23 -0.04 2.97 3.42 1nr3A13 CYS 54 HB2 0.02 0.04 0.06 -0.04 2.97 3.05 1nr3A13 ARG 55 H 0.02 0.10 0.10 -0.55 8.46 8.13 1nr3A13 ARG 55 HA 0.03 0.23 0.97 -0.75 4.34 4.82 1nr3A13 ARG 55 HB3 0.01 -0.15 0.12 -0.04 1.80 1.75 1nr3A13 ARG 55 HG3 0.02 0.04 -0.12 -0.04 1.67 1.57 1nr3A13 ARG 55 HD3 0.01 0.04 -0.04 -0.04 3.22 3.19 1nr3A13 ARG 55 HB2 0.01 0.00 -0.03 -0.04 1.90 1.85 1nr3A13 ARG 55 HG2 0.02 0.04 -0.33 -0.04 1.67 1.36 1nr3A13 ARG 55 HD2 0.01 -0.07 0.02 -0.04 3.22 3.13 1nr3A13 ARG 56 H 0.01 0.14 0.08 -0.55 8.46 8.14 1nr3A13 ARG 56 HA 0.01 0.08 0.46 -0.75 4.34 4.13 1nr3A13 ARG 56 HB3 0.01 -0.17 -0.00 -0.04 1.80 1.60 1nr3A13 ARG 56 HG3 0.01 0.11 -0.03 -0.04 1.67 1.71 1nr3A13 ARG 56 HD3 0.01 0.08 -0.12 -0.04 3.22 3.14 1nr3A13 ARG 56 HB2 0.01 0.06 0.14 -0.04 1.90 2.07 1nr3A13 ARG 56 HG2 0.01 -0.05 -0.03 -0.04 1.67 1.55 1nr3A13 ARG 56 HD2 0.00 -0.14 -0.02 -0.04 3.22 3.02 1nr3A13 GLY 57 H -0.00 0.15 0.25 -0.55 8.43 8.28 1nr3A13 GLY 57 HA2 -0.01 0.08 0.32 -0.51 4.01 3.89 1nr3A13 GLY 57 HA3 -0.01 0.11 0.27 -0.51 4.01 3.87 1nr3A13 ASP 58 H 0.00 0.08 -0.36 -0.55 8.40 7.57 1nr3A13 ASP 58 HA 0.00 0.11 0.37 -0.75 4.63 4.36 1nr3A13 ASP 58 HB3 0.00 0.04 -0.09 -0.04 2.70 2.61 1nr3A13 ASP 58 HB2 0.00 -0.03 0.06 -0.04 2.71 2.71 1nr3A13 THR 59 H 0.00 0.46 -0.31 -0.55 8.28 7.89 1nr3A13 THR 59 HA 0.01 0.15 0.77 -0.75 4.39 4.56 1nr3A13 THR 59 HB 0.01 -0.03 0.05 -0.04 4.32 4.31 1nr3A13 THR 59 HG23 0.01 0.00 -0.09 -0.04 1.22 1.10 1nr3A13 LEU 60 H 0.01 0.47 -0.56 -0.55 8.37 7.73 1nr3A13 LEU 60 HA 0.01 0.04 0.33 -0.75 4.35 3.97 1nr3A13 LEU 60 HB3 0.01 -0.00 0.08 -0.04 1.64 1.69 1nr3A13 LEU 60 HG 0.01 -0.15 0.00 -0.04 1.64 1.46 1nr3A13 LEU 60 HD13 -0.00 0.03 -0.05 -0.04 0.93 0.86 1nr3A13 LEU 60 HD23 0.00 -0.02 -0.04 -0.04 0.89 0.79 1nr3A13 LEU 60 HB2 0.00 0.04 0.22 -0.04 1.64 1.86 1nr3A13 ASP 61 H 0.01 0.30 -0.23 -0.55 8.40 7.94 1nr3A13 ASP 61 HA 0.02 -0.03 0.35 -0.75 4.63 4.22 1nr3A13 ASP 61 HB3 0.01 0.04 0.11 -0.04 2.70 2.82 1nr3A13 ASP 61 HB2 0.01 0.01 0.05 -0.04 2.71 2.74 1nr3A13 GLU 62 H 0.01 0.15 -0.27 -0.55 8.60 7.94 1nr3A13 GLU 62 HA 0.01 0.10 0.55 -0.75 4.29 4.19 1nr3A13 GLU 62 HB3 0.01 0.07 0.01 -0.04 1.99 2.03 1nr3A13 GLU 62 HG3 0.00 0.02 0.03 -0.04 2.34 2.36 1nr3A13 GLU 62 HB2 0.01 -0.02 0.14 -0.04 2.09 2.17 1nr3A13 GLU 62 HG2 0.00 -0.02 0.10 -0.04 2.34 2.39 1nr3A13 ILE 63 H 0.01 0.93 0.07 -0.55 8.25 8.71 1nr3A13 ILE 63 HA 0.01 0.04 0.42 -0.75 4.18 3.91 1nr3A13 ILE 63 HB 0.01 0.18 -0.00 -0.04 1.89 2.04 1nr3A13 ILE 63 HG13 0.02 -0.13 -0.01 -0.04 1.21 1.05 1nr3A13 ILE 63 HG23 0.01 0.02 -0.05 -0.04 0.93 0.88 1nr3A13 ILE 63 HD13 0.01 0.00 0.07 -0.04 0.88 0.92 1nr3A13 ILE 63 HG12 0.01 0.00 -0.02 -0.04 1.49 1.45 1nr3A13 ILE 64 H 0.02 0.44 -0.55 -0.55 8.25 7.60 1nr3A13 ILE 64 HA 0.03 -0.04 0.52 -0.75 4.18 3.94 1nr3A13 ILE 64 HB 0.02 0.37 0.24 -0.04 1.89 2.48 1nr3A13 ILE 64 HG13 0.02 0.14 0.10 -0.04 1.21 1.43 1nr3A13 ILE 64 HG23 0.04 0.02 -0.10 -0.04 0.93 0.85 1nr3A13 ILE 64 HD13 0.03 -0.06 -0.23 -0.04 0.88 0.58 1nr3A13 ILE 64 HG12 0.04 -0.46 0.21 -0.04 1.49 1.24 1nr3A13 LYS 65 H 0.01 0.33 -0.05 -0.55 8.42 8.16 1nr3A13 LYS 65 HA 0.00 0.06 0.48 -0.75 4.32 4.11 1nr3A13 LYS 65 HB3 0.00 -0.02 0.16 -0.04 1.79 1.89 1nr3A13 LYS 65 HG3 0.01 0.07 0.09 -0.04 1.46 1.59 1nr3A13 LYS 65 HD3 -0.00 -0.03 0.03 -0.04 1.68 1.64 1nr3A13 LYS 65 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 1nr3A13 LYS 65 HB2 -0.00 0.01 0.10 -0.04 1.87 1.93 1nr3A13 LYS 65 HG2 0.00 -0.05 0.26 -0.04 1.46 1.63 1nr3A13 LYS 65 HD2 -0.00 0.00 -0.06 -0.04 1.69 1.59 1nr3A13 LYS 65 HE2 0.00 0.01 0.04 -0.04 2.99 3.00 1nr3A13 ARG 66 H 0.01 0.36 -0.25 -0.55 8.46 8.03 1nr3A13 ARG 66 HA 0.01 0.09 0.47 -0.75 4.34 4.16 1nr3A13 ARG 66 HB3 0.01 -0.01 0.01 -0.04 1.80 1.77 1nr3A13 ARG 66 HG3 0.01 -0.05 -0.05 -0.04 1.67 1.54 1nr3A13 ARG 66 HD3 0.01 0.02 0.05 -0.04 3.22 3.26 1nr3A13 ARG 66 HB2 0.01 -0.01 0.16 -0.04 1.90 2.02 1nr3A13 ARG 66 HG2 0.01 0.01 -0.00 -0.04 1.67 1.64 1nr3A13 ARG 66 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 1nr3A13 LEU 67 H 0.02 0.54 -0.14 -0.55 8.37 8.24 1nr3A13 LEU 67 HA 0.02 0.07 0.59 -0.75 4.35 4.27 1nr3A13 LEU 67 HB3 0.01 -0.08 0.04 -0.04 1.64 1.57 1nr3A13 LEU 67 HG 0.02 0.08 0.09 -0.04 1.64 1.79 1nr3A13 LEU 67 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 1nr3A13 LEU 67 HD23 0.02 0.03 0.09 -0.04 0.89 0.98 1nr3A13 LEU 67 HB2 0.02 0.04 0.29 -0.04 1.64 1.95 1nr3A13 LEU 68 H 0.03 0.76 0.02 -0.55 8.37 8.63 1nr3A13 LEU 68 HA 0.07 -0.15 0.46 -0.75 4.35 3.98 1nr3A13 LEU 68 HB3 0.04 0.19 0.24 -0.04 1.64 2.07 1nr3A13 LEU 68 HG -0.01 0.16 0.10 -0.04 1.64 1.85 1nr3A13 LEU 68 HD13 -0.06 -0.00 -0.28 -0.04 0.93 0.55 1nr3A13 LEU 68 HD23 -0.03 -0.02 0.09 -0.04 0.89 0.89 1nr3A13 LEU 68 HB2 0.05 0.01 0.18 -0.04 1.64 1.83 1nr3A13 GLU 69 H 0.01 0.36 -0.42 -0.55 8.60 7.99 1nr3A13 GLU 69 HA 0.00 0.02 0.29 -0.75 4.29 3.84 1nr3A13 GLU 69 HB3 0.01 -0.03 0.09 -0.04 1.99 2.01 1nr3A13 GLU 69 HG3 0.00 0.06 0.19 -0.04 2.34 2.56 1nr3A13 GLU 69 HB2 0.01 0.16 0.04 -0.04 2.09 2.25 1nr3A13 GLU 69 HG2 -0.00 -0.06 0.10 -0.04 2.34 2.33 1nr3A13 GLU 70 H 0.02 0.49 -0.57 -0.55 8.60 7.99 1nr3A13 GLU 70 HA 0.01 0.13 0.83 -0.75 4.29 4.50 1nr3A13 GLU 70 HB3 0.01 0.09 0.22 -0.04 1.99 2.27 1nr3A13 GLU 70 HG3 0.01 -0.12 0.15 -0.04 2.34 2.34 1nr3A13 GLU 70 HB2 0.01 -0.00 0.27 -0.04 2.09 2.33 1nr3A13 GLU 70 HG2 0.01 0.00 0.00 -0.04 2.34 2.32 1nr3A13 SER 71 H 0.02 0.45 0.18 -0.55 8.46 8.57 1nr3A13 SER 71 HA 0.01 0.18 0.73 -0.75 4.49 4.66 1nr3A13 SER 71 HB3 -0.02 -0.00 -0.07 -0.04 3.93 3.80 1nr3A13 SER 71 HB2 0.02 -0.11 0.08 -0.04 3.95 3.90 1nr3A13 ASN 72 H 0.09 0.02 0.27 -0.55 8.53 8.36 1nr3A13 ASN 72 HA 0.13 -0.04 0.23 -0.75 4.76 4.32 1nr3A13 ASN 72 HB3 -0.01 0.03 -0.22 -0.04 2.79 2.55 1nr3A13 ASN 72 HD21 0.34 -0.14 0.12 -0.04 7.03 7.30 1nr3A13 ASN 72 HD22 -0.27 -0.16 0.31 -0.04 7.74 7.58 1nr3A13 ASN 72 HB2 0.04 -0.14 0.14 -0.04 2.88 2.88 1nr3A13 LYS 73 H 0.03 0.14 -1.08 -0.55 8.42 6.96 1nr3A13 LYS 73 HA 0.03 -0.03 0.34 -0.75 4.32 3.91 1nr3A13 LYS 73 HB3 0.02 -0.01 -0.03 -0.04 1.79 1.74 1nr3A13 LYS 73 HG3 0.02 0.20 0.14 -0.04 1.46 1.78 1nr3A13 LYS 73 HD3 0.02 0.01 0.00 -0.04 1.68 1.67 1nr3A13 LYS 73 HE3 0.03 -0.07 0.03 -0.04 2.99 2.94 1nr3A13 LYS 73 HB2 0.02 0.12 -0.22 -0.04 1.87 1.76 1nr3A13 LYS 73 HG2 0.02 -0.12 0.05 -0.04 1.46 1.37 1nr3A13 LYS 73 HD2 0.02 -0.08 0.03 -0.04 1.69 1.62 1nr3A13 LYS 73 HE2 0.03 0.09 0.09 -0.04 2.99 3.15 1nr3A13 GLU 74 H 0.03 0.38 -0.02 -0.55 8.60 8.45 1nr3A13 GLU 74 HA 0.03 0.07 0.64 -0.75 4.29 4.28 1nr3A13 GLU 74 HB3 0.02 -0.03 0.15 -0.04 1.99 2.09 1nr3A13 GLU 74 HG3 0.02 0.21 0.11 -0.04 2.34 2.64 1nr3A13 GLU 74 HB2 0.02 -0.04 0.18 -0.04 2.09 2.20 1nr3A13 GLU 74 HG2 0.01 0.00 0.09 -0.04 2.34 2.40 1nr3A13 GLY 75 H 0.05 0.24 -0.87 -0.55 8.43 7.31 1nr3A13 GLY 75 HA2 0.06 0.13 0.78 -0.51 4.01 4.47 1nr3A13 GLY 75 HA3 0.09 -0.14 0.17 -0.51 4.01 3.62 1nr3A13 ILE 76 H 0.08 0.02 0.09 -0.55 8.25 7.89 1nr3A13 ILE 76 HA 0.07 0.23 0.71 -0.75 4.18 4.44 1nr3A13 ILE 76 HB 0.05 0.05 0.04 -0.04 1.89 1.98 1nr3A13 ILE 76 HG13 0.03 0.03 0.03 -0.04 1.21 1.26 1nr3A13 ILE 76 HG23 0.04 -0.01 -0.12 -0.04 0.93 0.80 1nr3A13 ILE 76 HD13 0.03 0.03 -0.05 -0.04 0.88 0.85 1nr3A13 ILE 76 HG12 0.05 -0.05 0.16 -0.04 1.49 1.61 1nr3A13 HIS 77 H 0.16 0.13 0.12 -0.55 8.41 8.27 1nr3A13 HIS 77 HA -0.03 0.08 0.38 -0.75 4.63 4.30 1nr3A13 HIS 77 HB3 -0.04 -0.05 0.10 -0.04 3.20 3.18 1nr3A13 HIS 77 HD2 -0.01 0.10 -0.00 -0.04 6.97 7.01 1nr3A13 HIS 77 HE1 -0.01 -0.02 -0.02 -0.04 7.75 7.66 1nr3A13 HIS 77 HB2 -0.02 -0.00 0.20 -0.04 3.26 3.39 1nr3A13 VAL 78 H -0.18 0.32 0.37 -0.55 8.24 8.20 1nr3A13 VAL 78 HA -0.21 0.10 0.81 -0.75 4.13 4.08 1nr3A13 VAL 78 HB -0.91 0.04 0.05 -0.04 2.12 1.25 1nr3A13 VAL 78 HG13 -0.62 -0.07 -0.07 -0.04 0.97 0.17 1nr3A13 VAL 78 HG23 -0.06 -0.02 -0.52 -0.04 0.95 0.31 1nr3A13 ILE 79 H -0.22 0.17 0.01 -0.55 8.25 7.66 1nr3A13 ILE 79 HA -0.12 0.27 0.89 -0.75 4.18 4.47 1nr3A13 ILE 79 HB -0.06 0.01 0.08 -0.04 1.89 1.88 1nr3A13 ILE 79 HG13 -0.04 -0.11 -0.00 -0.04 1.21 1.02 1nr3A13 ILE 79 HG23 -0.09 0.03 -0.16 -0.04 0.93 0.68 1nr3A13 ILE 79 HD13 -0.05 0.08 -0.09 -0.04 0.88 0.78 1nr3A13 ILE 79 HG12 -0.08 -0.02 -0.03 -0.04 1.49 1.32 1nr3A13 HIS 80 H -0.45 0.21 -0.37 -0.55 8.41 7.25 1nr3A13 HIS 80 HA -0.01 0.07 0.64 -0.75 4.63 4.58 1nr3A13 HIS 80 HB3 -0.01 0.02 -0.03 -0.04 3.20 3.14 1nr3A13 HIS 80 HD2 -0.00 -0.02 -0.03 -0.04 6.97 6.87 1nr3A13 HIS 80 HE1 0.01 0.09 -0.07 -0.04 7.75 7.74 1nr3A13 HIS 80 HB2 0.03 -0.02 -0.09 -0.04 3.26 3.13 1nr3A13 ASP 81 H 0.12 0.01 0.19 -0.55 8.40 8.17 1nr3A13 ASP 81 HA 0.07 0.40 0.95 -0.75 4.63 5.30 1nr3A13 ASP 81 HB3 0.05 0.18 0.04 -0.04 2.70 2.93 1nr3A13 ASP 81 HB2 0.05 -0.09 0.10 -0.04 2.71 2.73 1nr3A13 SER 82 H 0.04 0.27 0.13 -0.55 8.46 8.35 1nr3A13 SER 82 HA 0.02 0.15 0.28 -0.75 4.49 4.19 1nr3A13 SER 82 HB3 0.02 0.14 -0.07 -0.04 3.93 3.98 1nr3A13 SER 82 HB2 0.02 -0.06 0.03 -0.04 3.95 3.89 1nr3A13 ILE 83 H 0.07 -0.05 -0.48 -0.55 8.25 7.24 1nr3A13 ILE 83 HA 0.11 0.24 0.46 -0.75 4.18 4.23 1nr3A13 ILE 83 HB 0.09 -0.12 0.01 -0.04 1.89 1.83 1nr3A13 ILE 83 HG13 0.04 -0.12 -0.02 -0.04 1.21 1.08 1nr3A13 ILE 83 HG23 0.09 0.03 -0.05 -0.04 0.93 0.96 1nr3A13 ILE 83 HD13 0.03 0.01 -0.02 -0.04 0.88 0.86 1nr3A13 ILE 83 HG12 0.03 0.13 -0.07 -0.04 1.49 1.54 1nr3A13 THR 84 H 0.13 -0.00 -0.09 -0.55 8.28 7.77 1nr3A13 THR 84 HA 0.40 0.12 0.55 -0.75 4.39 4.71 1nr3A13 THR 84 HB 0.14 -0.27 0.22 -0.04 4.32 4.36 1nr3A13 THR 84 HG23 0.10 0.01 -0.07 -0.04 1.22 1.22 1nr3A13 LEU 85 H 0.09 0.94 -0.04 -0.55 8.37 8.81 1nr3A13 LEU 85 HA -0.02 0.03 0.29 -0.75 4.35 3.90 1nr3A13 LEU 85 HB3 -0.02 0.10 -0.15 -0.04 1.64 1.52 1nr3A13 LEU 85 HG -0.23 0.07 -0.12 -0.04 1.64 1.32 1nr3A13 LEU 85 HD13 -0.55 -0.02 -0.28 -0.04 0.93 0.04 1nr3A13 LEU 85 HD23 -0.09 0.00 -0.21 -0.04 0.89 0.55 1nr3A13 LEU 85 HB2 -0.00 -0.01 -0.09 -0.04 1.64 1.50 1nr3A13 ALA 86 H 0.11 0.36 -0.39 -0.55 8.40 7.93 1nr3A13 ALA 86 HA 0.05 0.03 0.41 -0.75 4.34 4.08 1nr3A13 ALA 86 HB3 0.10 0.09 0.09 -0.04 1.41 1.64 1nr3A13 PHE 87 H 0.34 0.14 -0.44 -0.55 8.34 7.83 1nr3A13 PHE 87 HA 0.09 0.13 0.42 -0.75 4.62 4.51 1nr3A13 PHE 87 HB3 0.55 -0.03 0.02 -0.04 3.06 3.56 1nr3A13 PHE 87 HD2 0.23 0.03 -0.11 -0.04 7.28 7.39 1nr3A13 PHE 87 HE2 -0.30 0.02 -0.18 -0.04 7.38 6.88 1nr3A13 PHE 87 HZ -0.47 0.25 0.16 -0.04 7.32 7.21 1nr3A13 PHE 87 HB2 0.24 0.09 0.20 -0.04 3.15 3.64 1nr3A13 LEU 88 H 0.31 1.11 0.09 -0.55 8.37 9.33 1nr3A13 LEU 88 HA 0.22 -0.03 0.38 -0.75 4.35 4.17 1nr3A13 LEU 88 HB3 0.09 0.03 -0.06 -0.04 1.64 1.67 1nr3A13 LEU 88 HG 0.07 -0.10 0.00 -0.04 1.64 1.58 1nr3A13 LEU 88 HD13 0.15 0.03 -0.01 -0.04 0.93 1.05 1nr3A13 LEU 88 HD23 0.08 -0.01 -0.07 -0.04 0.89 0.85 1nr3A13 LEU 88 HB2 0.12 0.09 0.05 -0.04 1.64 1.86 1nr3A13 ILE 89 H 0.09 0.60 -0.32 -0.55 8.25 8.07 1nr3A13 ILE 89 HA 0.04 0.04 0.41 -0.75 4.18 3.91 1nr3A13 ILE 89 HB 0.03 0.04 0.15 -0.04 1.89 2.07 1nr3A13 ILE 89 HG13 -0.00 -0.13 -0.00 -0.04 1.21 1.03 1nr3A13 ILE 89 HG23 0.01 -0.02 -0.16 -0.04 0.93 0.73 1nr3A13 ILE 89 HD13 -0.02 -0.07 -0.22 -0.04 0.88 0.53 1nr3A13 ILE 89 HG12 -0.00 0.01 -0.07 -0.04 1.49 1.38 1nr3A13 ARG 90 H 0.03 0.61 -0.23 -0.55 8.46 8.32 1nr3A13 ARG 90 HA -0.02 0.35 0.02 -0.75 4.34 3.95 1nr3A13 ARG 90 HB3 -0.12 -0.08 -0.13 -0.04 1.80 1.43 1nr3A13 ARG 90 HG3 -0.08 0.05 0.01 -0.04 1.67 1.62 1nr3A13 ARG 90 HD3 -0.18 0.00 -0.03 -0.04 3.22 2.97 1nr3A13 ARG 90 HB2 -0.10 0.06 0.22 -0.04 1.90 2.04 1nr3A13 ARG 90 HG2 -0.08 0.06 0.00 -0.04 1.67 1.61 1nr3A13 ARG 90 HD2 -0.35 -0.07 -0.06 -0.04 3.22 2.70 1nr3A13 GLU 91 H 0.06 0.27 -0.79 -0.55 8.60 7.59 1nr3A13 GLU 91 HA 0.03 0.04 0.33 -0.75 4.29 3.93 1nr3A13 GLU 91 HB3 0.07 -0.10 -0.10 -0.04 1.99 1.82 1nr3A13 GLU 91 HG3 0.14 -0.08 -0.02 -0.04 2.34 2.34 1nr3A13 GLU 91 HB2 0.10 0.17 0.05 -0.04 2.09 2.36 1nr3A13 GLU 91 HG2 0.08 0.04 -0.04 -0.04 2.34 2.37 1nr3A13 LYS 92 H 0.05 0.37 -0.12 -0.55 8.42 8.16 1nr3A13 LYS 92 HA 0.04 0.01 0.56 -0.75 4.32 4.17 1nr3A13 LYS 92 HB3 0.04 -0.11 0.03 -0.04 1.79 1.72 1nr3A13 LYS 92 HG3 0.02 0.02 -0.02 -0.04 1.46 1.44 1nr3A13 LYS 92 HD3 0.02 -0.06 -0.05 -0.04 1.68 1.54 1nr3A13 LYS 92 HE3 0.03 -0.03 -0.03 -0.04 2.99 2.92 1nr3A13 LYS 92 HB2 0.03 0.05 0.09 -0.04 1.87 2.00 1nr3A13 LYS 92 HG2 0.03 0.22 -0.23 -0.04 1.46 1.43 1nr3A13 LYS 92 HD2 0.04 0.01 -0.03 -0.04 1.69 1.67 1nr3A13 LYS 92 HE2 0.02 0.08 -0.03 -0.04 2.99 3.02 1nr3A13 ALA 93 H 0.03 0.27 -0.85 -0.55 8.40 7.30 1nr3A13 ALA 93 HA 0.08 -0.04 0.36 -0.75 4.34 3.99 1nr3A13 ALA 93 HB3 0.02 -0.00 -0.13 -0.04 1.41 1.26 1nr3A13 SER 94 H 0.09 0.11 0.01 -0.55 8.46 8.12 1nr3A13 SER 94 HA -0.04 0.04 0.53 -0.75 4.49 4.27 1nr3A13 SER 94 HB3 -0.04 0.07 0.08 -0.04 3.93 4.00 1nr3A13 SER 94 HB2 -0.10 -0.06 0.12 -0.04 3.95 3.86 1nr3A13 HIS 95 H 0.19 -0.03 -0.69 -0.55 8.41 7.34 1nr3A13 HIS 95 HA -0.03 0.12 0.60 -0.75 4.63 4.55 1nr3A13 HIS 95 HB3 -0.02 0.03 0.08 -0.04 3.20 3.24 1nr3A13 HIS 95 HD2 -0.02 -0.07 -0.07 -0.04 6.97 6.77 1nr3A13 HIS 95 HE1 -0.01 -0.01 -0.03 -0.04 7.75 7.65 1nr3A13 HIS 95 HB2 -0.02 0.02 0.12 -0.04 3.26 3.34 1nr3A13 ARG 96 H 0.11 0.22 0.10 -0.55 8.46 8.33 1nr3A13 ARG 96 HA 0.00 0.09 0.80 -0.75 4.34 4.48 1nr3A13 ARG 96 HB3 -0.00 -0.09 -0.00 -0.04 1.80 1.66 1nr3A13 ARG 96 HG3 0.03 0.11 0.22 -0.04 1.67 1.99 1nr3A13 ARG 96 HD3 -0.00 -0.08 0.03 -0.04 3.22 3.13 1nr3A13 ARG 96 HB2 0.01 0.18 0.13 -0.04 1.90 2.18 1nr3A13 ARG 96 HG2 0.04 -0.11 -0.10 -0.04 1.67 1.47 1nr3A13 ARG 96 HD2 0.00 0.06 0.19 -0.04 3.22 3.43 1nr3A13 ILE 97 H -0.03 0.16 0.10 -0.55 8.25 7.93 1nr3A13 ILE 97 HA -0.00 0.22 0.81 -0.75 4.18 4.46 1nr3A13 ILE 97 HB -0.03 -0.05 -0.11 -0.04 1.89 1.66 1nr3A13 ILE 97 HG13 -0.01 -0.06 -0.91 -0.04 1.21 0.20 1nr3A13 ILE 97 HG23 0.01 -0.00 0.09 -0.04 0.93 0.99 1nr3A13 ILE 97 HD13 -0.07 0.00 -0.15 -0.04 0.88 0.63 1nr3A13 ILE 97 HG12 -0.02 0.07 -0.12 -0.04 1.49 1.37 1nr3A13 VAL 98 H 0.01 0.14 0.06 -0.55 8.24 7.90 1nr3A13 VAL 98 HA -0.00 0.13 0.77 -0.75 4.13 4.28 1nr3A13 VAL 98 HB 0.00 0.03 -0.10 -0.04 2.12 2.02 1nr3A13 VAL 98 HG13 0.01 -0.01 -0.04 -0.04 0.97 0.89 1nr3A13 VAL 98 HG23 0.01 -0.01 -0.11 -0.04 0.95 0.80 1nr3A13 HIS 99 H 0.04 0.12 0.08 -0.55 8.41 8.11 1nr3A13 HIS 99 HA -0.02 0.21 0.77 -0.75 4.63 4.84 1nr3A13 HIS 99 HB3 -0.10 -0.02 -0.06 -0.04 3.20 2.98 1nr3A13 HIS 99 HD2 -0.01 0.07 0.02 -0.04 6.97 7.00 1nr3A13 HIS 99 HE1 -0.02 0.01 -0.04 -0.04 7.75 7.66 1nr3A13 HIS 99 HB2 -0.07 0.09 -0.06 -0.04 3.26 3.17 1nr3A13 ARG 100 H -0.94 0.22 0.01 -0.55 8.46 7.20 1nr3A13 ARG 100 HA -0.10 0.16 0.73 -0.75 4.34 4.38 1nr3A13 ARG 100 HB3 -0.05 0.06 -0.21 -0.04 1.80 1.55 1nr3A13 ARG 100 HG3 -0.28 0.00 0.10 -0.04 1.67 1.44 1nr3A13 ARG 100 HD3 -0.04 -0.07 -0.04 -0.04 3.22 3.02 1nr3A13 ARG 100 HB2 -0.07 0.00 -0.05 -0.04 1.90 1.74 1nr3A13 ARG 100 HG2 -0.04 -0.05 -0.15 -0.04 1.67 1.39 1nr3A13 ARG 100 HD2 -0.10 0.01 -0.14 -0.04 3.22 2.95 1nr3A13 VAL 101 H -0.05 0.23 0.06 -0.55 8.24 7.93 1nr3A13 VAL 101 HA -0.10 0.21 0.90 -0.75 4.13 4.39 1nr3A13 VAL 101 HB 0.00 0.06 -0.06 -0.04 2.12 2.07 1nr3A13 VAL 101 HG13 0.13 0.03 -0.07 -0.04 0.97 1.02 1nr3A13 VAL 101 HG23 0.06 -0.06 -0.11 -0.04 0.95 0.80 1nr3A13 VAL 102 H -0.01 0.28 0.08 -0.55 8.24 8.04 1nr3A13 VAL 102 HA 0.01 0.05 1.07 -0.75 4.13 4.50 1nr3A13 VAL 102 HB -0.01 -0.03 0.09 -0.04 2.12 2.12 1nr3A13 VAL 102 HG13 -0.01 0.06 0.17 -0.04 0.97 1.15 1nr3A13 VAL 102 HG23 0.00 -0.03 0.04 -0.04 0.95 0.93 1nr3A13 LYS 103 H 0.02 0.22 -0.02 -0.55 8.42 8.09 1nr3A13 LYS 103 HA 0.01 0.08 0.43 -0.75 4.32 4.08 1nr3A13 LYS 103 HB3 0.03 -0.00 -0.09 -0.04 1.79 1.68 1nr3A13 LYS 103 HG3 0.01 -0.02 0.17 -0.04 1.46 1.58 1nr3A13 LYS 103 HD3 0.02 -0.00 0.04 -0.04 1.68 1.70 1nr3A13 LYS 103 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 1nr3A13 LYS 103 HB2 0.02 0.10 -0.34 -0.04 1.87 1.61 1nr3A13 LYS 103 HG2 0.01 0.00 -0.00 -0.04 1.46 1.44 1nr3A13 LYS 103 HD2 0.01 0.00 0.08 -0.04 1.69 1.75 1nr3A13 LYS 103 HE2 0.02 0.00 0.00 -0.04 2.99 2.97 1nr3A13 SER 104 H 0.04 0.12 0.05 -0.55 8.46 8.12 1nr3A13 SER 104 HA -0.00 0.25 0.87 -0.75 4.49 4.85 1nr3A13 SER 104 HB3 -0.01 0.04 -0.14 -0.04 3.93 3.78 1nr3A13 SER 104 HB2 -0.05 0.04 0.13 -0.04 3.95 4.03 1nr3A13 ASP 105 H -0.05 0.21 0.15 -0.55 8.40 8.16 1nr3A13 ASP 105 HA 0.03 0.19 0.86 -0.75 4.63 4.96 1nr3A13 ASP 105 HB3 -0.05 0.08 -0.01 -0.04 2.70 2.68 1nr3A13 ASP 105 HB2 -0.01 -0.04 0.06 -0.04 2.71 2.67 1nr3A13 PHE 106 H 0.13 0.70 0.34 -0.55 8.34 8.97 1nr3A13 PHE 106 HA 0.01 0.06 0.75 -0.75 4.62 4.68 1nr3A13 PHE 106 HB3 0.01 0.00 -0.07 -0.04 3.06 2.96 1nr3A13 PHE 106 HD2 0.01 -0.06 -0.08 -0.04 7.28 7.11 1nr3A13 PHE 106 HE2 0.01 -0.01 -0.05 -0.04 7.38 7.29 1nr3A13 PHE 106 HZ 0.01 0.03 -0.03 -0.04 7.32 7.29 1nr3A13 PHE 106 HB2 0.00 -0.04 -0.22 -0.04 3.15 2.86 1nr3A13 GLU 107 H 0.29 0.15 0.13 -0.55 8.60 8.62 1nr3A13 GLU 107 HA 0.10 0.04 1.21 -0.75 4.29 4.88 1nr3A13 GLU 107 HB3 0.06 0.07 0.02 -0.04 1.99 2.09 1nr3A13 GLU 107 HG3 0.05 -0.02 0.01 -0.04 2.34 2.34 1nr3A13 GLU 107 HB2 0.09 -0.08 0.23 -0.04 2.09 2.28 1nr3A13 GLU 107 HG2 0.05 -0.06 0.01 -0.04 2.34 2.30 1nr3A13 ILE 108 H 0.05 0.66 0.44 -0.55 8.25 8.84 1nr3A13 ILE 108 HA 0.03 0.44 1.11 -0.75 4.18 5.01 1nr3A13 ILE 108 HB 0.01 -0.02 0.02 -0.04 1.89 1.86 1nr3A13 ILE 108 HG13 0.01 0.02 -0.86 -0.04 1.21 0.33 1nr3A13 ILE 108 HG23 -0.02 0.00 0.01 -0.04 0.93 0.88 1nr3A13 ILE 108 HD13 0.03 -0.02 -0.03 -0.04 0.88 0.83 1nr3A13 ILE 108 HG12 -0.05 -0.06 -0.11 -0.04 1.49 1.23 1nr3A13 GLY 109 H 0.02 0.41 0.40 -0.55 8.43 8.71 1nr3A13 GLY 109 HA2 0.01 0.15 0.86 -0.51 4.01 4.52 1nr3A13 GLY 109 HA3 0.01 0.01 0.38 -0.51 4.01 3.90 1nr3A13 VAL 110 H 0.00 0.86 0.42 -0.55 8.24 8.97 1nr3A13 VAL 110 HA -0.00 0.19 0.90 -0.75 4.13 4.46 1nr3A13 VAL 110 HB -0.00 -0.05 -0.19 -0.04 2.12 1.84 1nr3A13 VAL 110 HG13 -0.01 -0.08 -0.35 -0.04 0.97 0.49 1nr3A13 VAL 110 HG23 -0.00 0.03 -0.12 -0.04 0.95 0.82 1nr3A13 THR 111 H -0.01 0.09 0.22 -0.55 8.28 8.03 1nr3A13 THR 111 HA -0.00 0.16 0.94 -0.75 4.39 4.73 1nr3A13 THR 111 HB -0.01 0.07 0.08 -0.04 4.32 4.42 1nr3A13 THR 111 HG23 -0.00 0.02 -0.18 -0.04 1.22 1.02 1nr3A13 ARG 112 H -0.01 -0.22 0.12 -0.55 8.46 7.80 1nr3A13 ARG 112 HA -0.02 0.33 0.70 -0.75 4.34 4.59 1nr3A13 ARG 112 HB3 -0.03 0.21 0.11 -0.04 1.80 2.05 1nr3A13 ARG 112 HG3 -0.02 -0.20 0.03 -0.04 1.67 1.44 1nr3A13 ARG 112 HD3 -0.03 -0.09 0.06 -0.04 3.22 3.12 1nr3A13 ARG 112 HB2 -0.03 -0.16 0.06 -0.04 1.90 1.73 1nr3A13 ARG 112 HG2 -0.02 0.21 -0.42 -0.04 1.67 1.40 1nr3A13 ARG 112 HD2 -0.02 -0.03 0.02 -0.04 3.22 3.16 1nr3A13 ASP 113 H -0.02 -0.10 0.19 -0.55 8.40 7.92 1nr3A13 ASP 113 HA -0.01 0.07 0.25 -0.75 4.63 4.19 1nr3A13 ASP 113 HB3 -0.02 -0.09 0.01 -0.04 2.70 2.56 1nr3A13 ASP 113 HB2 -0.03 0.00 -0.36 -0.04 2.71 2.28 1nr3A13 GLY 114 H -0.04 -0.00 0.14 -0.55 8.43 7.99 1nr3A13 GLY 114 HA2 -0.06 0.11 0.59 -0.51 4.01 4.13 1nr3A13 GLY 114 HA3 -0.06 0.03 0.38 -0.51 4.01 3.84 1nr3A13 GLU 115 H -0.02 0.02 0.16 -0.55 8.60 8.21 1nr3A13 GLU 115 HA -0.01 0.17 0.74 -0.75 4.29 4.44 1nr3A13 GLU 115 HB3 -0.01 0.09 0.09 -0.04 1.99 2.12 1nr3A13 GLU 115 HG3 -0.02 0.01 0.07 -0.04 2.34 2.37 1nr3A13 GLU 115 HB2 -0.01 -0.04 0.09 -0.04 2.09 2.09 1nr3A13 GLU 115 HG2 -0.02 -0.09 -0.02 -0.04 2.34 2.17 1nr3A13 ILE 116 H -0.00 0.17 0.22 -0.55 8.25 8.09 1nr3A13 ILE 116 HA 0.00 0.24 1.08 -0.75 4.18 4.75 1nr3A13 ILE 116 HB -0.00 0.05 0.05 -0.04 1.89 1.95 1nr3A13 ILE 116 HG13 -0.00 -0.07 -0.14 -0.04 1.21 0.96 1nr3A13 ILE 116 HG23 -0.00 0.01 -0.43 -0.04 0.93 0.47 1nr3A13 ILE 116 HD13 -0.01 -0.08 -0.26 -0.04 0.88 0.49 1nr3A13 ILE 116 HG12 -0.02 0.02 -0.10 -0.04 1.49 1.36 1nr3A13 ILE 117 H 0.01 0.57 0.42 -0.55 8.25 8.69 1nr3A13 ILE 117 HA 0.02 0.15 0.94 -0.75 4.18 4.54 1nr3A13 ILE 117 HB 0.03 0.02 -0.04 -0.04 1.89 1.86 1nr3A13 ILE 117 HG13 0.02 -0.13 0.21 -0.04 1.21 1.27 1nr3A13 ILE 117 HG23 0.01 0.05 -0.14 -0.04 0.93 0.80 1nr3A13 ILE 117 HD13 0.02 0.00 -0.16 -0.04 0.88 0.71 1nr3A13 ILE 117 HG12 0.01 0.04 -0.24 -0.04 1.49 1.25 1nr3A13 VAL 118 H 0.06 0.22 0.21 -0.55 8.24 8.18 1nr3A13 VAL 118 HA 0.11 0.59 1.11 -0.75 4.13 5.19 1nr3A13 VAL 118 HB 0.33 -0.05 0.12 -0.04 2.12 2.48 1nr3A13 VAL 118 HG13 -0.02 0.03 -0.20 -0.04 0.97 0.74 1nr3A13 VAL 118 HG23 0.15 0.00 -0.01 -0.04 0.95 1.05 1nr3A13 ASP 119 H 0.25 0.26 0.22 -0.55 8.40 8.58 1nr3A13 ASP 119 HA 0.04 0.15 0.56 -0.75 4.63 4.62 1nr3A13 ASP 119 HB3 0.04 -0.09 0.07 -0.04 2.70 2.68 1nr3A13 ASP 119 HB2 0.05 0.14 -0.39 -0.04 2.71 2.47 1nr3A13 LEU 120 H -0.12 0.30 0.09 -0.55 8.37 8.09 1nr3A13 LEU 120 HA -0.20 0.10 0.59 -0.75 4.35 4.09 1nr3A13 LEU 120 HB3 -0.30 0.06 0.26 -0.04 1.64 1.62 1nr3A13 LEU 120 HG -1.78 -0.15 0.11 -0.04 1.64 -0.22 1nr3A13 LEU 120 HD13 -0.57 -0.01 0.02 -0.04 0.93 0.33 1nr3A13 LEU 120 HD23 -0.83 -0.02 0.02 -0.04 0.89 0.01 1nr3A13 LEU 120 HB2 -0.28 0.03 0.19 -0.04 1.64 1.54 1nr3A13 ASN 121 H -0.02 0.39 -0.67 -0.55 8.53 7.69 1nr3A13 ASN 121 HA -0.01 0.01 0.18 -0.75 4.76 4.19 1nr3A13 ASN 121 HB3 -0.03 0.09 -0.17 -0.04 2.79 2.65 1nr3A13 ASN 121 HD21 -0.01 -0.04 -0.01 -0.04 7.03 6.93 1nr3A13 ASN 121 HD22 -0.01 0.01 0.01 -0.04 7.74 7.71 1nr3A13 ASN 121 HB2 -0.01 -0.04 -0.06 -0.04 2.88 2.73 1nr3A13 SER 122 H -0.04 -0.02 -0.58 -0.55 8.46 7.29 1nr3A13 SER 122 HA -0.02 0.11 0.16 -0.75 4.49 3.99 1nr3A13 SER 122 HB3 -0.06 0.03 -0.14 -0.04 3.93 3.72 1nr3A13 SER 122 HB2 -0.04 0.25 0.03 -0.04 3.95 4.15