============================================================================= 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 1.629 -6.572 -5.171 -99.200 -91.000 TRP6 6 1.020 1.109 -7.808 -7.099 -99.200 -91.000 PHE 42 1.000 -17.995 0.318 -4.338 -99.200 -91.000 HIS 77 0.900 -8.350 -8.829 9.329 -99.200 -91.000 HIS 80 0.900 -3.071 -5.917 0.939 -99.200 -91.000 PHE 87 1.000 3.358 -3.567 -8.286 -99.200 -91.000 HIS 95 0.900 -0.588 11.153 -12.325 -99.200 -91.000 HIS 99 0.900 8.321 6.639 -4.037 -99.200 -91.000 PHE 106 1.000 10.916 12.313 3.146 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nr3A2 MET 1 H 0.05 0.00 -0.03 -0.55 8.47 7.95 1nr3A2 MET 1 HA 0.03 0.07 0.16 -0.75 4.52 4.03 1nr3A2 MET 1 HB3 0.02 -0.12 0.05 -0.04 2.03 1.93 1nr3A2 MET 1 HG3 0.02 0.04 -0.10 -0.04 2.56 2.48 1nr3A2 MET 1 HE3 -0.01 -0.02 -0.15 -0.04 2.10 1.89 1nr3A2 MET 1 HB2 0.05 0.02 0.04 -0.04 2.15 2.22 1nr3A2 MET 1 HG2 -0.01 -0.10 -0.25 -0.04 2.63 2.24 1nr3A2 ARG 2 H -0.00 0.14 0.04 -0.55 8.46 8.09 1nr3A2 ARG 2 HA -0.03 0.01 0.28 -0.75 4.34 3.85 1nr3A2 ARG 2 HB3 -0.01 -0.06 0.10 -0.04 1.80 1.79 1nr3A2 ARG 2 HG3 -0.02 -0.01 0.01 -0.04 1.67 1.61 1nr3A2 ARG 2 HD3 -0.00 -0.00 0.02 -0.04 3.22 3.19 1nr3A2 ARG 2 HB2 -0.00 0.01 0.13 -0.04 1.90 2.00 1nr3A2 ARG 2 HG2 -0.01 -0.00 -0.13 -0.04 1.67 1.49 1nr3A2 ARG 2 HD2 -0.01 0.00 -0.01 -0.04 3.22 3.16 1nr3A2 GLU 3 H -0.04 0.00 -0.19 -0.55 8.60 7.84 1nr3A2 GLU 3 HA -0.05 -0.03 0.43 -0.75 4.29 3.88 1nr3A2 GLU 3 HB3 -0.02 -0.04 0.07 -0.04 1.99 1.96 1nr3A2 GLU 3 HG3 -0.08 0.10 -0.07 -0.04 2.34 2.25 1nr3A2 GLU 3 HB2 -0.02 0.03 0.03 -0.04 2.09 2.08 1nr3A2 GLU 3 HG2 -0.12 -0.06 -0.02 -0.04 2.34 2.09 1nr3A2 ARG 4 H -0.08 0.03 0.18 -0.55 8.46 8.04 1nr3A2 ARG 4 HA -0.23 0.01 0.29 -0.75 4.34 3.65 1nr3A2 ARG 4 HB3 -0.05 0.04 0.15 -0.04 1.80 1.89 1nr3A2 ARG 4 HG3 0.20 0.00 -0.09 -0.04 1.67 1.74 1nr3A2 ARG 4 HD3 -0.01 0.00 0.10 -0.04 3.22 3.26 1nr3A2 ARG 4 HB2 -0.06 -0.12 0.09 -0.04 1.90 1.77 1nr3A2 ARG 4 HG2 0.14 0.01 -0.11 -0.04 1.67 1.67 1nr3A2 ARG 4 HD2 0.01 0.02 0.02 -0.04 3.22 3.22 1nr3A2 GLY 5 H -0.58 -0.07 0.08 -0.55 8.43 7.31 1nr3A2 GLY 5 HA2 -1.78 -0.10 0.38 -0.51 4.01 2.00 1nr3A2 GLY 5 HA3 -4.66 0.28 0.70 -0.51 4.01 -0.18 1nr3A2 TRP 6 H -0.49 0.06 0.08 -0.55 7.97 7.07 1nr3A2 TRP 6 HA -0.13 -0.19 0.28 -0.75 4.62 3.82 1nr3A2 TRP 6 HB3 -0.11 -0.15 0.09 -0.04 3.23 3.02 1nr3A2 TRP 6 HD1 -0.11 -0.13 0.02 -0.04 7.22 6.96 1nr3A2 TRP 6 HE1 0.25 0.02 -0.17 -0.04 10.20 10.26 1nr3A2 TRP 6 HE3 -0.14 -0.01 0.01 -0.04 7.59 7.41 1nr3A2 TRP 6 HZ2 0.25 0.03 -0.21 -0.04 7.44 7.47 1nr3A2 TRP 6 HZ3 -0.06 0.01 -0.02 -0.04 7.13 7.02 1nr3A2 TRP 6 HH2 0.05 0.07 0.03 -0.04 7.19 7.30 1nr3A2 TRP 6 HB2 -0.11 0.14 0.23 -0.04 3.23 3.44 1nr3A2 SER 7 H -0.24 -0.16 -0.42 -0.55 8.46 7.10 1nr3A2 SER 7 HA -0.06 0.28 0.38 -0.75 4.49 4.34 1nr3A2 SER 7 HB3 -0.13 -0.31 0.03 -0.04 3.93 3.48 1nr3A2 SER 7 HB2 -0.21 0.28 -0.15 -0.04 3.95 3.83 1nr3A2 GLN 8 H -0.04 0.04 -0.11 -0.55 8.47 7.81 1nr3A2 GLN 8 HA 0.02 0.11 0.39 -0.75 4.36 4.12 1nr3A2 GLN 8 HB3 0.00 0.16 -0.23 -0.04 2.02 1.91 1nr3A2 GLN 8 HG3 -0.02 -0.06 -0.06 -0.04 2.39 2.21 1nr3A2 GLN 8 HE21 -0.01 -0.04 0.00 -0.04 6.97 6.88 1nr3A2 GLN 8 HE22 -0.00 0.02 0.02 -0.04 7.69 7.68 1nr3A2 GLN 8 HB2 0.00 0.03 0.07 -0.04 2.15 2.21 1nr3A2 GLN 8 HG2 -0.02 0.05 -0.15 -0.04 2.40 2.24 1nr3A2 LYS 9 H 0.01 0.00 -0.10 -0.55 8.42 7.78 1nr3A2 LYS 9 HA -0.00 0.21 0.51 -0.75 4.32 4.28 1nr3A2 LYS 9 HB3 0.01 0.07 0.06 -0.04 1.79 1.89 1nr3A2 LYS 9 HG3 -0.01 -0.08 0.04 -0.04 1.46 1.37 1nr3A2 LYS 9 HD3 -0.00 0.10 0.04 -0.04 1.68 1.77 1nr3A2 LYS 9 HE3 -0.02 0.05 0.02 -0.04 2.99 3.00 1nr3A2 LYS 9 HB2 0.03 -0.22 0.16 -0.04 1.87 1.80 1nr3A2 LYS 9 HG2 -0.03 -0.08 0.01 -0.04 1.46 1.32 1nr3A2 LYS 9 HD2 -0.00 -0.02 0.03 -0.04 1.69 1.66 1nr3A2 LYS 9 HE2 -0.05 -0.10 -0.00 -0.04 2.99 2.79 1nr3A2 LYS 10 H 0.03 -0.24 -0.02 -0.55 8.42 7.63 1nr3A2 LYS 10 HA 0.01 0.33 0.56 -0.75 4.32 4.47 1nr3A2 LYS 10 HB3 0.02 -0.10 0.14 -0.04 1.79 1.81 1nr3A2 LYS 10 HG3 0.01 0.10 0.05 -0.04 1.46 1.58 1nr3A2 LYS 10 HD3 0.01 -0.11 0.01 -0.04 1.68 1.56 1nr3A2 LYS 10 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 1nr3A2 LYS 10 HB2 0.02 -0.06 -0.19 -0.04 1.87 1.59 1nr3A2 LYS 10 HG2 0.01 0.08 0.14 -0.04 1.46 1.65 1nr3A2 LYS 10 HD2 0.01 0.05 0.02 -0.04 1.69 1.73 1nr3A2 LYS 10 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.89 1nr3A2 ILE 11 H 0.03 0.18 0.15 -0.55 8.25 8.06 1nr3A2 ILE 11 HA 0.02 0.21 0.54 -0.75 4.18 4.19 1nr3A2 ILE 11 HB 0.03 -0.04 0.05 -0.04 1.89 1.89 1nr3A2 ILE 11 HG13 0.02 -0.10 0.10 -0.04 1.21 1.19 1nr3A2 ILE 11 HG23 0.01 0.03 0.10 -0.04 0.93 1.03 1nr3A2 ILE 11 HD13 0.02 0.03 0.03 -0.04 0.88 0.92 1nr3A2 ILE 11 HG12 0.02 0.10 0.02 -0.04 1.49 1.58 1nr3A2 ALA 12 H 0.04 -0.21 -0.57 -0.55 8.40 7.11 1nr3A2 ALA 12 HA 0.08 0.01 0.29 -0.75 4.34 3.97 1nr3A2 ALA 12 HB3 0.08 0.01 -0.16 -0.04 1.41 1.30 1nr3A2 ARG 13 H 0.03 0.19 -0.73 -0.55 8.46 7.40 1nr3A2 ARG 13 HA 0.02 0.15 0.40 -0.75 4.34 4.16 1nr3A2 ARG 13 HB3 0.01 0.05 -0.05 -0.04 1.80 1.76 1nr3A2 ARG 13 HG3 0.01 0.04 -0.00 -0.04 1.67 1.68 1nr3A2 ARG 13 HD3 0.01 -0.00 -0.02 -0.04 3.22 3.16 1nr3A2 ARG 13 HB2 0.01 0.04 0.10 -0.04 1.90 2.02 1nr3A2 ARG 13 HG2 0.02 0.01 -0.01 -0.04 1.67 1.65 1nr3A2 ARG 13 HD2 0.01 0.01 -0.03 -0.04 3.22 3.16 1nr3A2 GLU 14 H 0.01 0.13 0.07 -0.55 8.60 8.26 1nr3A2 GLU 14 HA -0.01 0.09 0.39 -0.75 4.29 4.00 1nr3A2 GLU 14 HB3 -0.01 0.04 0.01 -0.04 1.99 1.99 1nr3A2 GLU 14 HG3 -0.03 0.01 0.10 -0.04 2.34 2.38 1nr3A2 GLU 14 HB2 -0.00 -0.07 0.18 -0.04 2.09 2.16 1nr3A2 GLU 14 HG2 -0.02 0.01 0.04 -0.04 2.34 2.33 1nr3A2 LEU 15 H 0.02 0.28 -0.58 -0.55 8.37 7.54 1nr3A2 LEU 15 HA 0.01 0.11 0.54 -0.75 4.35 4.26 1nr3A2 LEU 15 HB3 0.10 -0.03 0.00 -0.04 1.64 1.67 1nr3A2 LEU 15 HG 0.17 0.22 0.02 -0.04 1.64 2.00 1nr3A2 LEU 15 HD13 0.04 -0.02 -0.19 -0.04 0.93 0.73 1nr3A2 LEU 15 HD23 0.16 -0.06 0.05 -0.04 0.89 1.00 1nr3A2 LEU 15 HB2 0.07 -0.03 0.11 -0.04 1.64 1.74 1nr3A2 LYS 16 H -0.01 0.79 0.17 -0.55 8.42 8.82 1nr3A2 LYS 16 HA -0.18 -0.08 0.38 -0.75 4.32 3.70 1nr3A2 LYS 16 HB3 -0.00 0.05 0.21 -0.04 1.79 2.00 1nr3A2 LYS 16 HG3 -0.02 0.05 -0.10 -0.04 1.46 1.36 1nr3A2 LYS 16 HD3 0.03 -0.03 -0.01 -0.04 1.68 1.64 1nr3A2 LYS 16 HE3 -0.00 0.02 -0.06 -0.04 2.99 2.91 1nr3A2 LYS 16 HB2 -0.05 -0.04 0.11 -0.04 1.87 1.85 1nr3A2 LYS 16 HG2 0.01 0.05 0.37 -0.04 1.46 1.85 1nr3A2 LYS 16 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 1nr3A2 LYS 16 HE2 0.01 -0.07 0.00 -0.04 2.99 2.89 1nr3A2 THR 17 H -0.03 0.27 -0.66 -0.55 8.28 7.32 1nr3A2 THR 17 HA -0.04 0.05 0.49 -0.75 4.39 4.15 1nr3A2 THR 17 HB -0.03 0.02 0.04 -0.04 4.32 4.32 1nr3A2 THR 17 HG23 -0.02 -0.03 -0.03 -0.04 1.22 1.09 1nr3A2 THR 18 H -0.05 0.33 -0.28 -0.55 8.28 7.73 1nr3A2 THR 18 HA -0.08 0.01 0.72 -0.75 4.39 4.28 1nr3A2 THR 18 HB -0.11 0.35 0.28 -0.04 4.32 4.79 1nr3A2 THR 18 HG23 -0.26 -0.05 -0.02 -0.04 1.22 0.85 1nr3A2 ARG 19 H -0.06 0.15 0.10 -0.55 8.46 8.09 1nr3A2 ARG 19 HA -0.03 -0.07 0.33 -0.75 4.34 3.82 1nr3A2 ARG 19 HB3 -0.06 0.28 0.20 -0.04 1.80 2.18 1nr3A2 ARG 19 HG3 -0.04 -0.06 0.08 -0.04 1.67 1.61 1nr3A2 ARG 19 HD3 -0.07 0.34 -0.25 -0.04 3.22 3.20 1nr3A2 ARG 19 HB2 -0.05 -0.19 0.23 -0.04 1.90 1.85 1nr3A2 ARG 19 HG2 -0.05 0.10 -0.24 -0.04 1.67 1.44 1nr3A2 ARG 19 HD2 -0.10 -0.17 -0.04 -0.04 3.22 2.86 1nr3A2 GLN 20 H -0.05 0.21 0.10 -0.55 8.47 8.18 1nr3A2 GLN 20 HA -0.02 0.19 0.50 -0.75 4.36 4.28 1nr3A2 GLN 20 HB3 -0.01 0.09 0.22 -0.04 2.02 2.28 1nr3A2 GLN 20 HG3 -0.03 -0.05 0.06 -0.04 2.39 2.33 1nr3A2 GLN 20 HE21 -0.01 0.00 0.02 -0.04 6.97 6.95 1nr3A2 GLN 20 HE22 0.02 0.02 0.02 -0.04 7.69 7.71 1nr3A2 GLN 20 HB2 -0.03 -0.00 0.19 -0.04 2.15 2.26 1nr3A2 GLN 20 HG2 -0.01 0.06 0.06 -0.04 2.40 2.47 1nr3A2 ASN 21 H -0.02 0.83 -0.02 -0.55 8.53 8.78 1nr3A2 ASN 21 HA -0.00 0.01 0.22 -0.75 4.76 4.24 1nr3A2 ASN 21 HB3 0.00 0.01 0.17 -0.04 2.79 2.93 1nr3A2 ASN 21 HD21 -0.01 -0.01 0.04 -0.04 7.03 7.02 1nr3A2 ASN 21 HD22 -0.01 0.02 0.02 -0.04 7.74 7.73 1nr3A2 ASN 21 HB2 0.00 0.17 -0.08 -0.04 2.88 2.94 1nr3A2 VAL 22 H 0.00 -0.14 -0.88 -0.55 8.24 6.67 1nr3A2 VAL 22 HA 0.04 0.30 0.76 -0.75 4.13 4.47 1nr3A2 VAL 22 HB 0.01 0.19 -0.09 -0.04 2.12 2.19 1nr3A2 VAL 22 HG13 -0.01 -0.06 -0.18 -0.04 0.97 0.68 1nr3A2 VAL 22 HG23 0.03 0.01 0.03 -0.04 0.95 0.97 1nr3A2 SER 23 H 0.01 0.02 -0.45 -0.55 8.46 7.50 1nr3A2 SER 23 HA 0.03 0.09 0.24 -0.75 4.49 4.10 1nr3A2 SER 23 HB3 0.02 -0.20 0.06 -0.04 3.93 3.76 1nr3A2 SER 23 HB2 0.08 0.05 -0.49 -0.04 3.95 3.55 1nr3A2 ALA 24 H -0.02 0.19 0.07 -0.55 8.40 8.10 1nr3A2 ALA 24 HA -0.13 0.11 0.42 -0.75 4.34 3.98 1nr3A2 ALA 24 HB3 -0.05 0.03 0.09 -0.04 1.41 1.43 1nr3A2 ILE 25 H -0.16 0.11 -0.10 -0.55 8.25 7.55 1nr3A2 ILE 25 HA -0.00 0.15 0.46 -0.75 4.18 4.03 1nr3A2 ILE 25 HB -0.02 -0.03 0.02 -0.04 1.89 1.82 1nr3A2 ILE 25 HG13 -0.04 -0.14 -0.10 -0.04 1.21 0.89 1nr3A2 ILE 25 HG23 0.16 0.03 -0.02 -0.04 0.93 1.05 1nr3A2 ILE 25 HD13 0.04 0.01 0.05 -0.04 0.88 0.93 1nr3A2 ILE 25 HG12 0.01 0.02 -0.09 -0.04 1.49 1.39 1nr3A2 GLU 26 H -0.50 0.02 -0.12 -0.55 8.60 7.46 1nr3A2 GLU 26 HA 0.01 0.16 0.40 -0.75 4.29 4.11 1nr3A2 GLU 26 HB3 -3.37 -0.01 0.04 -0.04 1.99 -1.39 1nr3A2 GLU 26 HG3 -0.50 -0.32 0.08 -0.04 2.34 1.56 1nr3A2 GLU 26 HB2 -0.95 0.13 -0.01 -0.04 2.09 1.22 1nr3A2 GLU 26 HG2 -0.78 0.07 0.04 -0.04 2.34 1.63 1nr3A2 ARG 27 H -0.19 -0.01 -0.21 -0.55 8.46 7.50 1nr3A2 ARG 27 HA -0.03 0.12 0.35 -0.75 4.34 4.03 1nr3A2 ARG 27 HB3 -0.03 0.07 -0.05 -0.04 1.80 1.75 1nr3A2 ARG 27 HG3 -0.05 0.04 0.03 -0.04 1.67 1.65 1nr3A2 ARG 27 HD3 -0.01 0.01 -0.00 -0.04 3.22 3.17 1nr3A2 ARG 27 HB2 -0.08 -0.09 0.14 -0.04 1.90 1.82 1nr3A2 ARG 27 HG2 -0.07 -0.00 0.02 -0.04 1.67 1.58 1nr3A2 ARG 27 HD2 -0.01 0.01 0.01 -0.04 3.22 3.19 1nr3A2 LYS 28 H -0.03 0.51 -0.07 -0.55 8.42 8.27 1nr3A2 LYS 28 HA 0.01 0.08 0.39 -0.75 4.32 4.05 1nr3A2 LYS 28 HB3 0.02 -0.10 0.02 -0.04 1.79 1.69 1nr3A2 LYS 28 HG3 0.00 -0.01 0.07 -0.04 1.46 1.48 1nr3A2 LYS 28 HD3 0.01 0.04 0.08 -0.04 1.68 1.76 1nr3A2 LYS 28 HE3 -0.00 0.01 0.02 -0.04 2.99 2.97 1nr3A2 LYS 28 HB2 0.01 0.11 0.24 -0.04 1.87 2.18 1nr3A2 LYS 28 HG2 -0.01 -0.01 0.10 -0.04 1.46 1.51 1nr3A2 LYS 28 HD2 0.01 -0.11 0.05 -0.04 1.69 1.60 1nr3A2 LYS 28 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1nr3A2 ALA 29 H 0.07 0.54 -0.14 -0.55 8.40 8.32 1nr3A2 ALA 29 HA 0.08 -0.05 0.31 -0.75 4.34 3.93 1nr3A2 ALA 29 HB3 0.22 -0.02 0.13 -0.04 1.41 1.70 1nr3A2 MET 30 H 0.14 0.59 -0.14 -0.55 8.47 8.51 1nr3A2 MET 30 HA 0.09 -0.02 0.40 -0.75 4.52 4.24 1nr3A2 MET 30 HB3 0.07 -0.00 -0.01 -0.04 2.03 2.04 1nr3A2 MET 30 HG3 0.14 -0.03 0.05 -0.04 2.56 2.67 1nr3A2 MET 30 HE3 0.05 -0.01 0.01 -0.04 2.10 2.11 1nr3A2 MET 30 HB2 0.13 0.30 0.19 -0.04 2.15 2.73 1nr3A2 MET 30 HG2 0.12 -0.04 0.09 -0.04 2.63 2.76 1nr3A2 GLU 31 H 0.05 0.29 -0.83 -0.55 8.60 7.55 1nr3A2 GLU 31 HA 0.03 0.02 0.57 -0.75 4.29 4.16 1nr3A2 GLU 31 HB3 0.02 -0.13 0.25 -0.04 1.99 2.09 1nr3A2 GLU 31 HG3 0.01 -0.11 -0.04 -0.04 2.34 2.16 1nr3A2 GLU 31 HB2 0.02 0.06 0.32 -0.04 2.09 2.44 1nr3A2 GLU 31 HG2 0.01 0.00 -0.01 -0.04 2.34 2.30 1nr3A2 ASN 32 H 0.04 0.43 -0.60 -0.55 8.53 7.85 1nr3A2 ASN 32 HA 0.03 0.01 0.32 -0.75 4.76 4.36 1nr3A2 ASN 32 HB3 0.02 -0.05 0.22 -0.04 2.79 2.94 1nr3A2 ASN 32 HD21 0.01 -0.01 -0.06 -0.04 7.03 6.93 1nr3A2 ASN 32 HD22 0.01 -0.04 0.02 -0.04 7.74 7.69 1nr3A2 ASN 32 HB2 0.02 0.03 -0.29 -0.04 2.88 2.59 1nr3A2 ILE 33 H 0.04 0.42 -0.41 -0.55 8.25 7.75 1nr3A2 ILE 33 HA 0.02 -0.07 0.29 -0.75 4.18 3.67 1nr3A2 ILE 33 HB 0.05 0.26 -0.27 -0.04 1.89 1.89 1nr3A2 ILE 33 HG13 0.03 0.07 -0.17 -0.04 1.21 1.09 1nr3A2 ILE 33 HG23 0.04 -0.02 -0.22 -0.04 0.93 0.70 1nr3A2 ILE 33 HD13 0.04 -0.02 -0.11 -0.04 0.88 0.75 1nr3A2 ILE 33 HG12 0.02 -0.25 0.02 -0.04 1.49 1.25 1nr3A2 GLU 34 H 0.02 -0.17 0.10 -0.55 8.60 8.01 1nr3A2 GLU 34 HA 0.02 0.17 0.60 -0.75 4.29 4.32 1nr3A2 GLU 34 HB3 0.01 -0.03 -0.01 -0.04 1.99 1.92 1nr3A2 GLU 34 HG3 0.01 0.16 0.15 -0.04 2.34 2.63 1nr3A2 GLU 34 HB2 0.01 0.11 -0.16 -0.04 2.09 2.01 1nr3A2 GLU 34 HG2 0.01 -0.06 0.04 -0.04 2.34 2.29 1nr3A2 LYS 35 H 0.01 0.11 0.04 -0.55 8.42 8.03 1nr3A2 LYS 35 HA 0.02 -0.06 0.37 -0.75 4.32 3.89 1nr3A2 LYS 35 HB3 0.01 0.27 0.35 -0.04 1.79 2.39 1nr3A2 LYS 35 HG3 0.01 0.02 0.02 -0.04 1.46 1.47 1nr3A2 LYS 35 HD3 0.01 -0.02 -0.21 -0.04 1.68 1.42 1nr3A2 LYS 35 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 1nr3A2 LYS 35 HB2 0.01 0.00 0.15 -0.04 1.87 1.99 1nr3A2 LYS 35 HG2 0.01 -0.12 -0.25 -0.04 1.46 1.06 1nr3A2 LYS 35 HD2 0.01 0.09 -0.05 -0.04 1.69 1.69 1nr3A2 LYS 35 HE2 0.01 0.01 -0.03 -0.04 2.99 2.93 1nr3A2 SER 36 H 0.01 -0.12 0.16 -0.55 8.46 7.97 1nr3A2 SER 36 HA 0.00 0.30 0.84 -0.75 4.49 4.89 1nr3A2 SER 36 HB3 0.00 0.04 0.01 -0.04 3.93 3.94 1nr3A2 SER 36 HB2 0.01 -0.10 -0.04 -0.04 3.95 3.78 1nr3A2 ARG 37 H 0.01 0.04 0.18 -0.55 8.46 8.14 1nr3A2 ARG 37 HA -0.01 0.18 0.37 -0.75 4.34 4.14 1nr3A2 ARG 37 HB3 0.02 -0.17 0.03 -0.04 1.80 1.64 1nr3A2 ARG 37 HG3 0.00 0.04 0.02 -0.04 1.67 1.70 1nr3A2 ARG 37 HD3 -0.00 -0.01 0.04 -0.04 3.22 3.21 1nr3A2 ARG 37 HB2 0.01 0.02 0.17 -0.04 1.90 2.06 1nr3A2 ARG 37 HG2 0.01 0.02 0.03 -0.04 1.67 1.69 1nr3A2 ARG 37 HD2 -0.01 0.06 0.04 -0.04 3.22 3.27 1nr3A2 ASN 38 H 0.02 -0.09 -0.22 -0.55 8.53 7.70 1nr3A2 ASN 38 HA 0.04 -0.02 0.22 -0.75 4.76 4.25 1nr3A2 ASN 38 HB3 0.03 0.03 -0.15 -0.04 2.79 2.65 1nr3A2 ASN 38 HD21 -0.04 -0.08 -0.08 -0.04 7.03 6.79 1nr3A2 ASN 38 HD22 -0.00 0.56 -0.49 -0.04 7.74 7.76 1nr3A2 ASN 38 HB2 0.06 -0.03 0.12 -0.04 2.88 2.99 1nr3A2 THR 39 H 0.05 -0.02 -0.33 -0.55 8.28 7.42 1nr3A2 THR 39 HA 0.13 0.29 0.53 -0.75 4.39 4.57 1nr3A2 THR 39 HB 0.04 -0.13 0.10 -0.04 4.32 4.29 1nr3A2 THR 39 HG23 0.06 0.03 -0.19 -0.04 1.22 1.08 1nr3A2 LEU 40 H 0.05 0.14 0.03 -0.55 8.37 8.04 1nr3A2 LEU 40 HA 0.04 0.12 0.28 -0.75 4.35 4.04 1nr3A2 LEU 40 HB3 0.03 -0.04 0.08 -0.04 1.64 1.67 1nr3A2 LEU 40 HG 0.03 0.07 -0.10 -0.04 1.64 1.60 1nr3A2 LEU 40 HD13 0.04 -0.07 -0.04 -0.04 0.93 0.81 1nr3A2 LEU 40 HD23 0.03 0.02 -0.38 -0.04 0.89 0.52 1nr3A2 LEU 40 HB2 0.02 0.11 0.06 -0.04 1.64 1.79 1nr3A2 ASP 41 H 0.06 -0.14 -1.01 -0.55 8.40 6.77 1nr3A2 ASP 41 HA 0.03 0.16 0.40 -0.75 4.63 4.46 1nr3A2 ASP 41 HB3 0.08 0.07 -0.06 -0.04 2.70 2.75 1nr3A2 ASP 41 HB2 0.05 -0.10 -0.06 -0.04 2.71 2.55 1nr3A2 PHE 42 H 0.20 0.45 -0.10 -0.55 8.34 8.33 1nr3A2 PHE 42 HA 0.00 -0.01 0.39 -0.75 4.62 4.26 1nr3A2 PHE 42 HB3 0.00 0.12 0.34 -0.04 3.06 3.49 1nr3A2 PHE 42 HD2 0.00 -0.02 0.03 -0.04 7.28 7.25 1nr3A2 PHE 42 HE2 0.00 -0.02 -0.01 -0.04 7.38 7.31 1nr3A2 PHE 42 HZ 0.00 -0.02 -0.01 -0.04 7.32 7.25 1nr3A2 PHE 42 HB2 0.00 0.07 0.27 -0.04 3.15 3.45 1nr3A2 VAL 43 H 0.01 0.39 -0.39 -0.55 8.24 7.70 1nr3A2 VAL 43 HA -0.45 0.08 0.54 -0.75 4.13 3.56 1nr3A2 VAL 43 HB -0.02 -0.01 -0.02 -0.04 2.12 2.03 1nr3A2 VAL 43 HG13 -0.04 0.03 -0.15 -0.04 0.97 0.77 1nr3A2 VAL 43 HG23 -0.13 0.00 0.00 -0.04 0.95 0.78 1nr3A2 LYS 44 H -0.03 0.23 -0.34 -0.55 8.42 7.72 1nr3A2 LYS 44 HA -0.04 -0.01 0.46 -0.75 4.32 3.97 1nr3A2 LYS 44 HB3 -0.01 -0.06 0.05 -0.04 1.79 1.74 1nr3A2 LYS 44 HG3 -0.00 -0.05 0.09 -0.04 1.46 1.45 1nr3A2 LYS 44 HD3 -0.00 0.26 0.14 -0.04 1.68 2.05 1nr3A2 LYS 44 HE3 0.01 -0.10 -0.03 -0.04 2.99 2.83 1nr3A2 LYS 44 HB2 0.00 0.02 0.44 -0.04 1.87 2.30 1nr3A2 LYS 44 HG2 -0.01 -0.00 0.15 -0.04 1.46 1.55 1nr3A2 LYS 44 HD2 -0.00 -0.08 0.03 -0.04 1.69 1.59 1nr3A2 LYS 44 HE2 0.01 0.00 0.13 -0.04 2.99 3.09 1nr3A2 SER 45 H -0.07 0.39 -0.32 -0.55 8.46 7.92 1nr3A2 SER 45 HA -0.03 -0.03 0.28 -0.75 4.49 3.96 1nr3A2 SER 45 HB3 -0.11 0.15 0.09 -0.04 3.93 4.02 1nr3A2 SER 45 HB2 -0.01 -0.05 0.09 -0.04 3.95 3.95 1nr3A2 LEU 46 H -0.15 0.21 -0.36 -0.55 8.37 7.53 1nr3A2 LEU 46 HA -0.07 -0.06 0.32 -0.75 4.35 3.79 1nr3A2 LEU 46 HB3 -0.07 -0.06 -0.01 -0.04 1.64 1.46 1nr3A2 LEU 46 HG -0.14 -0.04 0.07 -0.04 1.64 1.48 1nr3A2 LEU 46 HD13 -0.09 -0.01 0.03 -0.04 0.93 0.82 1nr3A2 LEU 46 HD23 -0.05 -0.00 0.02 -0.04 0.89 0.82 1nr3A2 LEU 46 HB2 -0.13 0.33 0.20 -0.04 1.64 2.00 1nr3A2 LYS 47 H -0.05 0.21 -0.18 -0.55 8.42 7.85 1nr3A2 LYS 47 HA -0.02 -0.02 0.43 -0.75 4.32 3.96 1nr3A2 LYS 47 HB3 -0.02 -0.14 0.26 -0.04 1.79 1.84 1nr3A2 LYS 47 HG3 -0.03 0.29 -0.06 -0.04 1.46 1.62 1nr3A2 LYS 47 HD3 -0.02 -0.17 0.03 -0.04 1.68 1.48 1nr3A2 LYS 47 HE3 -0.01 -0.09 0.01 -0.04 2.99 2.85 1nr3A2 LYS 47 HB2 -0.02 0.25 0.11 -0.04 1.87 2.17 1nr3A2 LYS 47 HG2 -0.02 -0.12 0.09 -0.04 1.46 1.36 1nr3A2 LYS 47 HD2 -0.02 0.01 0.04 -0.04 1.69 1.68 1nr3A2 LYS 47 HE2 -0.02 0.10 0.02 -0.04 2.99 3.05 1nr3A2 SER 48 H -0.03 0.03 0.08 -0.55 8.46 8.00 1nr3A2 SER 48 HA -0.02 0.20 0.88 -0.75 4.49 4.81 1nr3A2 SER 48 HB3 -0.01 0.11 0.01 -0.04 3.93 4.00 1nr3A2 SER 48 HB2 -0.02 -0.08 0.08 -0.04 3.95 3.88 1nr3A2 PRO 49 HA -0.00 0.11 0.71 -0.51 4.44 4.75 1nr3A2 PRO 49 HB3 -0.00 -0.05 0.18 -0.04 2.02 2.10 1nr3A2 PRO 49 HG3 -0.00 0.01 0.13 -0.04 2.03 2.13 1nr3A2 PRO 49 HD3 -0.01 0.25 0.34 -0.04 3.65 4.19 1nr3A2 PRO 49 HB2 0.00 -0.04 0.02 -0.04 2.28 2.22 1nr3A2 PRO 49 HG2 -0.00 -0.02 0.11 -0.04 2.03 2.08 1nr3A2 PRO 49 HD2 -0.01 0.06 0.27 -0.04 3.68 3.96 1nr3A2 VAL 50 H 0.00 0.77 0.43 -0.55 8.24 8.89 1nr3A2 VAL 50 HA 0.01 0.18 0.75 -0.75 4.13 4.31 1nr3A2 VAL 50 HB 0.01 -0.08 -0.05 -0.04 2.12 1.96 1nr3A2 VAL 50 HG13 0.02 -0.01 -0.12 -0.04 0.97 0.81 1nr3A2 VAL 50 HG23 0.00 0.13 -0.33 -0.04 0.95 0.71 1nr3A2 ARG 51 H 0.01 0.33 0.14 -0.55 8.46 8.39 1nr3A2 ARG 51 HA 0.02 0.14 0.95 -0.75 4.34 4.70 1nr3A2 ARG 51 HB3 0.02 0.03 -0.02 -0.04 1.80 1.79 1nr3A2 ARG 51 HG3 0.01 -0.00 -0.04 -0.04 1.67 1.60 1nr3A2 ARG 51 HD3 0.01 -0.10 -0.52 -0.04 3.22 2.57 1nr3A2 ARG 51 HB2 0.02 -0.03 -0.06 -0.04 1.90 1.79 1nr3A2 ARG 51 HG2 0.01 0.03 0.12 -0.04 1.67 1.79 1nr3A2 ARG 51 HD2 0.01 -0.00 -0.18 -0.04 3.22 3.01 1nr3A2 ILE 52 H 0.03 0.77 0.38 -0.55 8.25 8.88 1nr3A2 ILE 52 HA 0.03 0.09 0.66 -0.75 4.18 4.20 1nr3A2 ILE 52 HB 0.03 0.01 -0.02 -0.04 1.89 1.87 1nr3A2 ILE 52 HG13 0.02 0.09 -0.08 -0.04 1.21 1.20 1nr3A2 ILE 52 HG23 0.03 -0.01 0.11 -0.04 0.93 1.01 1nr3A2 ILE 52 HD13 0.03 -0.01 -0.15 -0.04 0.88 0.70 1nr3A2 ILE 52 HG12 0.02 0.01 -0.53 -0.04 1.49 0.96 1nr3A2 LEU 53 H 0.03 0.16 0.20 -0.55 8.37 8.22 1nr3A2 LEU 53 HA 0.06 0.07 1.03 -0.75 4.35 4.76 1nr3A2 LEU 53 HB3 0.03 0.01 0.09 -0.04 1.64 1.73 1nr3A2 LEU 53 HG 0.06 0.07 -0.10 -0.04 1.64 1.64 1nr3A2 LEU 53 HD13 0.03 -0.01 -0.09 -0.04 0.93 0.83 1nr3A2 LEU 53 HD23 0.04 -0.03 -0.43 -0.04 0.89 0.43 1nr3A2 LEU 53 HB2 0.04 0.01 0.03 -0.04 1.64 1.68 1nr3A2 CYS 54 H 0.09 0.74 0.44 -0.55 8.50 9.23 1nr3A2 CYS 54 HA 0.06 0.09 1.03 -0.75 4.58 5.00 1nr3A2 CYS 54 HB3 0.11 0.18 0.25 -0.04 2.97 3.47 1nr3A2 CYS 54 HB2 0.06 0.01 0.06 -0.04 2.97 3.06 1nr3A2 ARG 55 H 0.05 0.10 0.14 -0.55 8.46 8.19 1nr3A2 ARG 55 HA 0.05 0.24 1.02 -0.75 4.34 4.89 1nr3A2 ARG 55 HB3 0.03 -0.12 0.12 -0.04 1.80 1.79 1nr3A2 ARG 55 HG3 0.03 0.03 -0.14 -0.04 1.67 1.55 1nr3A2 ARG 55 HD3 0.02 0.05 -0.04 -0.04 3.22 3.21 1nr3A2 ARG 55 HB2 0.03 -0.01 -0.01 -0.04 1.90 1.87 1nr3A2 ARG 55 HG2 0.03 0.08 -0.20 -0.04 1.67 1.55 1nr3A2 ARG 55 HD2 0.02 -0.08 0.02 -0.04 3.22 3.13 1nr3A2 ARG 56 H 0.03 0.14 0.09 -0.55 8.46 8.16 1nr3A2 ARG 56 HA 0.03 0.16 0.55 -0.75 4.34 4.33 1nr3A2 ARG 56 HB3 0.02 -0.18 -0.01 -0.04 1.80 1.59 1nr3A2 ARG 56 HG3 0.02 0.11 -0.07 -0.04 1.67 1.69 1nr3A2 ARG 56 HD3 0.02 0.04 -0.21 -0.04 3.22 3.02 1nr3A2 ARG 56 HB2 0.02 0.06 0.11 -0.04 1.90 2.05 1nr3A2 ARG 56 HG2 0.02 -0.09 -0.07 -0.04 1.67 1.49 1nr3A2 ARG 56 HD2 0.01 -0.05 -0.04 -0.04 3.22 3.09 1nr3A2 GLY 57 H 0.03 0.20 0.22 -0.55 8.43 8.34 1nr3A2 GLY 57 HA2 0.03 0.05 0.40 -0.51 4.01 3.98 1nr3A2 GLY 57 HA3 0.03 0.12 0.28 -0.51 4.01 3.92 1nr3A2 ASP 58 H 0.02 0.07 -0.50 -0.55 8.40 7.44 1nr3A2 ASP 58 HA 0.02 0.15 0.49 -0.75 4.63 4.53 1nr3A2 ASP 58 HB3 0.01 0.02 -0.06 -0.04 2.70 2.63 1nr3A2 ASP 58 HB2 0.01 0.01 0.06 -0.04 2.71 2.75 1nr3A2 THR 59 H 0.02 0.67 -0.39 -0.55 8.28 8.03 1nr3A2 THR 59 HA 0.02 0.18 0.83 -0.75 4.39 4.67 1nr3A2 THR 59 HB 0.02 -0.04 -0.09 -0.04 4.32 4.17 1nr3A2 THR 59 HG23 0.02 0.00 -0.09 -0.04 1.22 1.12 1nr3A2 LEU 60 H 0.02 0.27 -0.18 -0.55 8.37 7.93 1nr3A2 LEU 60 HA 0.03 0.08 0.38 -0.75 4.35 4.09 1nr3A2 LEU 60 HB3 0.03 -0.02 0.07 -0.04 1.64 1.68 1nr3A2 LEU 60 HG 0.04 -0.15 0.03 -0.04 1.64 1.51 1nr3A2 LEU 60 HD13 0.04 0.05 0.00 -0.04 0.93 0.98 1nr3A2 LEU 60 HD23 0.04 -0.00 -0.00 -0.04 0.89 0.88 1nr3A2 LEU 60 HB2 0.03 0.08 0.21 -0.04 1.64 1.93 1nr3A2 ASP 61 H 0.02 0.23 -0.22 -0.55 8.40 7.88 1nr3A2 ASP 61 HA 0.03 -0.01 0.34 -0.75 4.63 4.23 1nr3A2 ASP 61 HB3 0.02 0.02 0.08 -0.04 2.70 2.77 1nr3A2 ASP 61 HB2 0.02 0.04 0.03 -0.04 2.71 2.76 1nr3A2 GLU 62 H 0.02 0.14 -0.31 -0.55 8.60 7.89 1nr3A2 GLU 62 HA 0.02 0.10 0.54 -0.75 4.29 4.20 1nr3A2 GLU 62 HB3 0.02 0.07 0.01 -0.04 1.99 2.04 1nr3A2 GLU 62 HG3 0.01 0.02 0.03 -0.04 2.34 2.37 1nr3A2 GLU 62 HB2 0.02 -0.03 0.13 -0.04 2.09 2.17 1nr3A2 GLU 62 HG2 0.01 -0.02 0.10 -0.04 2.34 2.40 1nr3A2 ILE 63 H 0.02 0.74 0.02 -0.55 8.25 8.48 1nr3A2 ILE 63 HA 0.02 0.05 0.44 -0.75 4.18 3.94 1nr3A2 ILE 63 HB 0.03 0.14 0.03 -0.04 1.89 2.05 1nr3A2 ILE 63 HG13 0.03 -0.11 -0.00 -0.04 1.21 1.08 1nr3A2 ILE 63 HG23 0.03 -0.01 -0.03 -0.04 0.93 0.88 1nr3A2 ILE 63 HD13 0.03 0.01 0.07 -0.04 0.88 0.95 1nr3A2 ILE 63 HG12 0.03 0.01 -0.02 -0.04 1.49 1.46 1nr3A2 ILE 64 H 0.03 0.43 -0.51 -0.55 8.25 7.64 1nr3A2 ILE 64 HA 0.03 -0.02 0.52 -0.75 4.18 3.96 1nr3A2 ILE 64 HB 0.03 0.36 0.23 -0.04 1.89 2.46 1nr3A2 ILE 64 HG13 0.04 -0.23 0.10 -0.04 1.21 1.09 1nr3A2 ILE 64 HG23 0.03 0.01 -0.07 -0.04 0.93 0.85 1nr3A2 ILE 64 HD13 0.04 -0.04 0.00 -0.04 0.88 0.84 1nr3A2 ILE 64 HG12 0.03 0.09 -0.06 -0.04 1.49 1.51 1nr3A2 LYS 65 H 0.02 0.31 -0.05 -0.55 8.42 8.15 1nr3A2 LYS 65 HA 0.02 0.07 0.48 -0.75 4.32 4.14 1nr3A2 LYS 65 HB3 0.02 -0.01 0.16 -0.04 1.79 1.91 1nr3A2 LYS 65 HG3 0.02 0.07 0.10 -0.04 1.46 1.60 1nr3A2 LYS 65 HD3 0.01 -0.02 0.01 -0.04 1.68 1.65 1nr3A2 LYS 65 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1nr3A2 LYS 65 HB2 0.02 0.02 0.10 -0.04 1.87 1.96 1nr3A2 LYS 65 HG2 0.02 -0.07 0.24 -0.04 1.46 1.60 1nr3A2 LYS 65 HD2 0.01 0.01 -0.09 -0.04 1.69 1.58 1nr3A2 LYS 65 HE2 0.01 0.00 0.04 -0.04 2.99 3.00 1nr3A2 ARG 66 H 0.02 0.35 -0.24 -0.55 8.46 8.04 1nr3A2 ARG 66 HA 0.02 0.10 0.48 -0.75 4.34 4.19 1nr3A2 ARG 66 HB3 0.02 -0.01 -0.00 -0.04 1.80 1.77 1nr3A2 ARG 66 HG3 0.02 -0.04 -0.03 -0.04 1.67 1.57 1nr3A2 ARG 66 HD3 0.01 0.02 0.07 -0.04 3.22 3.28 1nr3A2 ARG 66 HB2 0.02 -0.02 0.16 -0.04 1.90 2.02 1nr3A2 ARG 66 HG2 0.02 0.03 0.00 -0.04 1.67 1.68 1nr3A2 ARG 66 HD2 0.01 -0.01 0.00 -0.04 3.22 3.18 1nr3A2 LEU 67 H 0.03 0.60 -0.11 -0.55 8.37 8.34 1nr3A2 LEU 67 HA 0.02 0.06 0.59 -0.75 4.35 4.28 1nr3A2 LEU 67 HB3 0.03 -0.08 0.05 -0.04 1.64 1.59 1nr3A2 LEU 67 HG 0.03 0.09 0.13 -0.04 1.64 1.85 1nr3A2 LEU 67 HD13 0.04 -0.02 -0.03 -0.04 0.93 0.88 1nr3A2 LEU 67 HD23 0.03 0.03 0.12 -0.04 0.89 1.02 1nr3A2 LEU 67 HB2 0.03 0.05 0.29 -0.04 1.64 1.97 1nr3A2 LEU 68 H 0.03 0.79 -0.02 -0.55 8.37 8.62 1nr3A2 LEU 68 HA 0.03 -0.15 0.45 -0.75 4.35 3.92 1nr3A2 LEU 68 HB3 0.02 0.25 0.25 -0.04 1.64 2.12 1nr3A2 LEU 68 HG 0.02 0.15 0.04 -0.04 1.64 1.82 1nr3A2 LEU 68 HD13 0.03 -0.01 -0.28 -0.04 0.93 0.62 1nr3A2 LEU 68 HD23 0.02 -0.01 0.09 -0.04 0.89 0.95 1nr3A2 LEU 68 HB2 0.02 -0.00 0.16 -0.04 1.64 1.78 1nr3A2 GLU 69 H 0.02 0.32 -0.51 -0.55 8.60 7.89 1nr3A2 GLU 69 HA 0.01 0.02 0.29 -0.75 4.29 3.86 1nr3A2 GLU 69 HB3 0.01 -0.04 0.09 -0.04 1.99 2.01 1nr3A2 GLU 69 HG3 0.01 0.01 0.18 -0.04 2.34 2.50 1nr3A2 GLU 69 HB2 0.01 0.16 0.05 -0.04 2.09 2.27 1nr3A2 GLU 69 HG2 0.02 -0.02 0.11 -0.04 2.34 2.40 1nr3A2 GLU 70 H 0.02 0.57 -0.46 -0.55 8.60 8.18 1nr3A2 GLU 70 HA 0.01 0.13 0.84 -0.75 4.29 4.52 1nr3A2 GLU 70 HB3 0.02 0.09 0.21 -0.04 1.99 2.27 1nr3A2 GLU 70 HG3 0.02 -0.12 0.15 -0.04 2.34 2.34 1nr3A2 GLU 70 HB2 0.02 -0.00 0.26 -0.04 2.09 2.33 1nr3A2 GLU 70 HG2 0.02 -0.02 -0.02 -0.04 2.34 2.28 1nr3A2 SER 71 H 0.02 0.43 0.15 -0.55 8.46 8.52 1nr3A2 SER 71 HA 0.02 0.17 0.65 -0.75 4.49 4.57 1nr3A2 SER 71 HB3 0.03 0.01 -0.06 -0.04 3.93 3.87 1nr3A2 SER 71 HB2 0.03 -0.12 0.08 -0.04 3.95 3.90 1nr3A2 ASN 72 H 0.03 0.02 0.25 -0.55 8.53 8.28 1nr3A2 ASN 72 HA 0.03 -0.03 0.15 -0.75 4.76 4.16 1nr3A2 ASN 72 HB3 0.03 0.04 -0.21 -0.04 2.79 2.61 1nr3A2 ASN 72 HD21 0.03 -0.08 0.15 -0.04 7.03 7.08 1nr3A2 ASN 72 HD22 0.04 0.07 0.23 -0.04 7.74 8.04 1nr3A2 ASN 72 HB2 0.03 -0.14 0.13 -0.04 2.88 2.86 1nr3A2 LYS 73 H 0.02 0.14 -1.00 -0.55 8.42 7.02 1nr3A2 LYS 73 HA 0.01 -0.02 0.38 -0.75 4.32 3.94 1nr3A2 LYS 73 HB3 0.01 -0.02 0.00 -0.04 1.79 1.74 1nr3A2 LYS 73 HG3 0.01 0.16 0.13 -0.04 1.46 1.73 1nr3A2 LYS 73 HD3 0.00 0.02 -0.01 -0.04 1.68 1.65 1nr3A2 LYS 73 HE3 -0.00 -0.06 0.02 -0.04 2.99 2.91 1nr3A2 LYS 73 HB2 0.01 0.15 -0.15 -0.04 1.87 1.85 1nr3A2 LYS 73 HG2 0.01 -0.11 0.03 -0.04 1.46 1.34 1nr3A2 LYS 73 HD2 0.00 -0.07 0.03 -0.04 1.69 1.62 1nr3A2 LYS 73 HE2 -0.00 -0.05 0.03 -0.04 2.99 2.93 1nr3A2 GLU 74 H 0.01 0.27 -0.01 -0.55 8.60 8.32 1nr3A2 GLU 74 HA 0.00 0.06 0.62 -0.75 4.29 4.22 1nr3A2 GLU 74 HB3 0.01 -0.05 0.17 -0.04 1.99 2.07 1nr3A2 GLU 74 HG3 0.01 0.13 0.19 -0.04 2.34 2.64 1nr3A2 GLU 74 HB2 0.00 -0.03 0.21 -0.04 2.09 2.23 1nr3A2 GLU 74 HG2 0.01 -0.05 0.15 -0.04 2.34 2.41 1nr3A2 GLY 75 H 0.01 0.24 -0.95 -0.55 8.43 7.19 1nr3A2 GLY 75 HA2 0.01 0.12 0.77 -0.51 4.01 4.40 1nr3A2 GLY 75 HA3 0.02 -0.14 0.10 -0.51 4.01 3.47 1nr3A2 ILE 76 H 0.02 0.04 0.07 -0.55 8.25 7.83 1nr3A2 ILE 76 HA 0.03 0.25 0.79 -0.75 4.18 4.50 1nr3A2 ILE 76 HB 0.02 0.06 0.01 -0.04 1.89 1.94 1nr3A2 ILE 76 HG13 0.03 0.02 0.02 -0.04 1.21 1.25 1nr3A2 ILE 76 HG23 0.02 -0.01 -0.07 -0.04 0.93 0.83 1nr3A2 ILE 76 HD13 0.04 -0.00 -0.18 -0.04 0.88 0.70 1nr3A2 ILE 76 HG12 0.05 -0.09 0.15 -0.04 1.49 1.56 1nr3A2 HIS 77 H 0.12 0.14 0.12 -0.55 8.41 8.24 1nr3A2 HIS 77 HA -0.03 0.05 0.34 -0.75 4.63 4.24 1nr3A2 HIS 77 HB3 -0.03 -0.04 0.17 -0.04 3.20 3.27 1nr3A2 HIS 77 HD2 -0.03 0.04 -0.04 -0.04 6.97 6.89 1nr3A2 HIS 77 HE1 -0.03 -0.01 -0.03 -0.04 7.75 7.64 1nr3A2 HIS 77 HB2 -0.02 0.05 0.16 -0.04 3.26 3.42 1nr3A2 VAL 78 H 0.00 0.22 0.29 -0.55 8.24 8.21 1nr3A2 VAL 78 HA -0.30 0.08 0.86 -0.75 4.13 4.02 1nr3A2 VAL 78 HB -0.03 0.18 0.08 -0.04 2.12 2.31 1nr3A2 VAL 78 HG13 -0.15 -0.04 -0.11 -0.04 0.97 0.62 1nr3A2 VAL 78 HG23 -0.06 0.00 -0.19 -0.04 0.95 0.66 1nr3A2 ILE 79 H -0.45 0.17 0.03 -0.55 8.25 7.45 1nr3A2 ILE 79 HA -0.10 0.27 0.90 -0.75 4.18 4.50 1nr3A2 ILE 79 HB -0.08 -0.02 0.12 -0.04 1.89 1.86 1nr3A2 ILE 79 HG13 -0.21 -0.05 -0.05 -0.04 1.21 0.86 1nr3A2 ILE 79 HG23 -0.18 0.05 -0.17 -0.04 0.93 0.58 1nr3A2 ILE 79 HD13 -0.08 -0.00 -0.05 -0.04 0.88 0.70 1nr3A2 ILE 79 HG12 -0.26 -0.01 0.02 -0.04 1.49 1.20 1nr3A2 HIS 80 H -0.10 0.15 -0.31 -0.55 8.41 7.60 1nr3A2 HIS 80 HA -0.01 0.11 0.66 -0.75 4.63 4.63 1nr3A2 HIS 80 HB3 0.02 -0.08 0.01 -0.04 3.20 3.10 1nr3A2 HIS 80 HD2 -0.06 -0.03 -0.06 -0.04 6.97 6.77 1nr3A2 HIS 80 HE1 -0.08 -0.06 -0.07 -0.04 7.75 7.50 1nr3A2 HIS 80 HB2 -0.00 0.09 -0.06 -0.04 3.26 3.25 1nr3A2 ASP 81 H 0.14 0.03 0.16 -0.55 8.40 8.19 1nr3A2 ASP 81 HA 0.07 0.41 0.96 -0.75 4.63 5.31 1nr3A2 ASP 81 HB3 0.06 0.18 -0.01 -0.04 2.70 2.89 1nr3A2 ASP 81 HB2 0.06 -0.09 0.11 -0.04 2.71 2.74 1nr3A2 SER 82 H 0.05 0.26 0.12 -0.55 8.46 8.34 1nr3A2 SER 82 HA 0.05 0.17 0.31 -0.75 4.49 4.26 1nr3A2 SER 82 HB3 0.04 -0.08 0.07 -0.04 3.93 3.92 1nr3A2 SER 82 HB2 0.04 0.12 0.07 -0.04 3.95 4.13 1nr3A2 ILE 83 H 0.06 0.03 -0.24 -0.55 8.25 7.55 1nr3A2 ILE 83 HA 0.04 0.21 0.39 -0.75 4.18 4.08 1nr3A2 ILE 83 HB 0.06 -0.10 0.05 -0.04 1.89 1.86 1nr3A2 ILE 83 HG13 0.04 -0.09 0.04 -0.04 1.21 1.17 1nr3A2 ILE 83 HG23 0.01 0.01 0.04 -0.04 0.93 0.95 1nr3A2 ILE 83 HD13 0.02 0.02 0.02 -0.04 0.88 0.90 1nr3A2 ILE 83 HG12 0.03 0.10 -0.00 -0.04 1.49 1.58 1nr3A2 THR 84 H 0.11 0.01 -0.22 -0.55 8.28 7.63 1nr3A2 THR 84 HA 0.37 0.06 0.54 -0.75 4.39 4.60 1nr3A2 THR 84 HB 0.11 -0.25 0.20 -0.04 4.32 4.35 1nr3A2 THR 84 HG23 -0.23 0.05 -0.11 -0.04 1.22 0.89 1nr3A2 LEU 85 H 0.08 0.73 -0.08 -0.55 8.37 8.55 1nr3A2 LEU 85 HA 0.05 0.03 0.32 -0.75 4.35 4.00 1nr3A2 LEU 85 HB3 0.04 0.07 -0.11 -0.04 1.64 1.60 1nr3A2 LEU 85 HG 0.06 0.08 -0.12 -0.04 1.64 1.62 1nr3A2 LEU 85 HD13 0.11 -0.00 -0.19 -0.04 0.93 0.81 1nr3A2 LEU 85 HD23 0.06 -0.02 -0.31 -0.04 0.89 0.58 1nr3A2 LEU 85 HB2 0.05 -0.04 0.06 -0.04 1.64 1.67 1nr3A2 ALA 86 H 0.06 0.45 -0.34 -0.55 8.40 8.02 1nr3A2 ALA 86 HA -0.03 0.02 0.44 -0.75 4.34 4.02 1nr3A2 ALA 86 HB3 -0.02 0.06 0.12 -0.04 1.41 1.53 1nr3A2 PHE 87 H 0.24 0.22 -0.19 -0.55 8.34 8.06 1nr3A2 PHE 87 HA -0.03 0.13 0.44 -0.75 4.62 4.41 1nr3A2 PHE 87 HB3 0.35 0.01 0.05 -0.04 3.06 3.43 1nr3A2 PHE 87 HD2 0.04 -0.04 -0.11 -0.04 7.28 7.13 1nr3A2 PHE 87 HE2 -0.31 -0.03 -0.22 -0.04 7.38 6.78 1nr3A2 PHE 87 HZ -0.35 0.10 -0.16 -0.04 7.32 6.87 1nr3A2 PHE 87 HB2 -0.06 -0.01 0.19 -0.04 3.15 3.24 1nr3A2 LEU 88 H 0.30 1.03 0.08 -0.55 8.37 9.23 1nr3A2 LEU 88 HA 0.21 -0.03 0.33 -0.75 4.35 4.10 1nr3A2 LEU 88 HB3 -0.00 0.03 -0.07 -0.04 1.64 1.55 1nr3A2 LEU 88 HG -0.11 -0.11 0.00 -0.04 1.64 1.38 1nr3A2 LEU 88 HD13 0.06 0.03 -0.02 -0.04 0.93 0.96 1nr3A2 LEU 88 HD23 -0.65 -0.01 -0.09 -0.04 0.89 0.09 1nr3A2 LEU 88 HB2 0.03 0.12 0.05 -0.04 1.64 1.79 1nr3A2 ILE 89 H 0.06 0.57 -0.42 -0.55 8.25 7.91 1nr3A2 ILE 89 HA 0.01 0.02 0.44 -0.75 4.18 3.90 1nr3A2 ILE 89 HB -0.00 0.09 0.19 -0.04 1.89 2.13 1nr3A2 ILE 89 HG13 0.03 -0.12 0.02 -0.04 1.21 1.10 1nr3A2 ILE 89 HG23 -0.01 0.03 -0.17 -0.04 0.93 0.73 1nr3A2 ILE 89 HD13 0.01 -0.08 -0.14 -0.04 0.88 0.63 1nr3A2 ILE 89 HG12 0.01 0.00 -0.06 -0.04 1.49 1.41 1nr3A2 ARG 90 H -0.04 0.65 -0.11 -0.55 8.46 8.40 1nr3A2 ARG 90 HA -0.07 0.31 -0.02 -0.75 4.34 3.81 1nr3A2 ARG 90 HB3 -0.25 -0.05 -0.12 -0.04 1.80 1.34 1nr3A2 ARG 90 HG3 -0.16 -0.02 -0.00 -0.04 1.67 1.45 1nr3A2 ARG 90 HD3 -0.15 0.06 0.02 -0.04 3.22 3.10 1nr3A2 ARG 90 HB2 -0.21 0.05 0.25 -0.04 1.90 1.94 1nr3A2 ARG 90 HG2 -0.12 0.05 0.04 -0.04 1.67 1.60 1nr3A2 ARG 90 HD2 -0.29 -0.03 -0.04 -0.04 3.22 2.82 1nr3A2 GLU 91 H -0.03 0.26 -0.93 -0.55 8.60 7.36 1nr3A2 GLU 91 HA -0.04 0.05 0.39 -0.75 4.29 3.93 1nr3A2 GLU 91 HB3 0.03 -0.08 -0.08 -0.04 1.99 1.81 1nr3A2 GLU 91 HG3 0.09 -0.04 -0.06 -0.04 2.34 2.29 1nr3A2 GLU 91 HB2 0.04 0.16 0.05 -0.04 2.09 2.30 1nr3A2 GLU 91 HG2 -0.02 0.03 -0.04 -0.04 2.34 2.26 1nr3A2 LYS 92 H 0.01 0.35 -0.00 -0.55 8.42 8.22 1nr3A2 LYS 92 HA 0.01 0.05 0.62 -0.75 4.32 4.24 1nr3A2 LYS 92 HB3 0.02 -0.16 0.01 -0.04 1.79 1.62 1nr3A2 LYS 92 HG3 0.01 0.22 0.15 -0.04 1.46 1.81 1nr3A2 LYS 92 HD3 0.00 0.00 0.01 -0.04 1.68 1.65 1nr3A2 LYS 92 HE3 0.00 0.02 -0.05 -0.04 2.99 2.92 1nr3A2 LYS 92 HB2 0.01 0.02 0.09 -0.04 1.87 1.96 1nr3A2 LYS 92 HG2 0.01 -0.10 0.01 -0.04 1.46 1.34 1nr3A2 LYS 92 HD2 0.00 0.02 -0.25 -0.04 1.69 1.43 1nr3A2 LYS 92 HE2 0.01 -0.11 -0.05 -0.04 2.99 2.80 1nr3A2 ALA 93 H -0.01 0.30 -0.81 -0.55 8.40 7.33 1nr3A2 ALA 93 HA 0.03 -0.04 0.32 -0.75 4.34 3.90 1nr3A2 ALA 93 HB3 0.01 0.04 -0.03 -0.04 1.41 1.39 1nr3A2 SER 94 H 0.03 0.15 0.00 -0.55 8.46 8.09 1nr3A2 SER 94 HA -0.07 0.02 0.60 -0.75 4.49 4.28 1nr3A2 SER 94 HB3 -0.08 0.16 0.13 -0.04 3.93 4.11 1nr3A2 SER 94 HB2 -0.10 -0.08 0.16 -0.04 3.95 3.89 1nr3A2 HIS 95 H 0.11 -0.02 -0.74 -0.55 8.41 7.22 1nr3A2 HIS 95 HA -0.02 0.15 0.70 -0.75 4.63 4.71 1nr3A2 HIS 95 HB3 -0.01 0.05 0.08 -0.04 3.20 3.28 1nr3A2 HIS 95 HD2 -0.01 -0.00 -0.02 -0.04 6.97 6.89 1nr3A2 HIS 95 HE1 -0.01 -0.00 -0.04 -0.04 7.75 7.65 1nr3A2 HIS 95 HB2 -0.02 -0.01 0.06 -0.04 3.26 3.26 1nr3A2 ARG 96 H 0.11 0.21 0.06 -0.55 8.46 8.28 1nr3A2 ARG 96 HA 0.04 0.11 0.85 -0.75 4.34 4.59 1nr3A2 ARG 96 HB3 0.03 -0.08 0.03 -0.04 1.80 1.73 1nr3A2 ARG 96 HG3 0.04 0.22 0.23 -0.04 1.67 2.12 1nr3A2 ARG 96 HD3 0.03 -0.05 0.01 -0.04 3.22 3.17 1nr3A2 ARG 96 HB2 0.02 0.16 0.17 -0.04 1.90 2.21 1nr3A2 ARG 96 HG2 0.09 -0.16 -0.11 -0.04 1.67 1.45 1nr3A2 ARG 96 HD2 0.02 -0.03 0.12 -0.04 3.22 3.29 1nr3A2 ILE 97 H -0.02 0.19 0.07 -0.55 8.25 7.94 1nr3A2 ILE 97 HA -0.05 0.22 0.84 -0.75 4.18 4.43 1nr3A2 ILE 97 HB -0.23 -0.04 -0.07 -0.04 1.89 1.51 1nr3A2 ILE 97 HG13 -0.04 -0.07 -0.82 -0.04 1.21 0.24 1nr3A2 ILE 97 HG23 -0.10 -0.02 0.15 -0.04 0.93 0.93 1nr3A2 ILE 97 HD13 -0.08 0.00 -0.21 -0.04 0.88 0.55 1nr3A2 ILE 97 HG12 -0.08 0.06 -0.08 -0.04 1.49 1.35 1nr3A2 VAL 98 H -0.11 0.13 0.09 -0.55 8.24 7.80 1nr3A2 VAL 98 HA -0.04 0.16 0.77 -0.75 4.13 4.26 1nr3A2 VAL 98 HB -0.02 0.05 -0.07 -0.04 2.12 2.04 1nr3A2 VAL 98 HG13 -0.03 -0.01 -0.06 -0.04 0.97 0.84 1nr3A2 VAL 98 HG23 0.01 -0.04 -0.07 -0.04 0.95 0.81 1nr3A2 HIS 99 H 0.08 0.14 0.09 -0.55 8.41 8.17 1nr3A2 HIS 99 HA -0.01 0.22 0.87 -0.75 4.63 4.96 1nr3A2 HIS 99 HB3 -0.03 -0.08 0.08 -0.04 3.20 3.13 1nr3A2 HIS 99 HD2 -0.09 0.03 -0.08 -0.04 6.97 6.79 1nr3A2 HIS 99 HE1 -0.04 0.03 -0.08 -0.04 7.75 7.62 1nr3A2 HIS 99 HB2 -0.07 -0.00 -0.04 -0.04 3.26 3.11 1nr3A2 ARG 100 H 0.12 0.25 0.06 -0.55 8.46 8.33 1nr3A2 ARG 100 HA 0.07 0.18 0.80 -0.75 4.34 4.63 1nr3A2 ARG 100 HB3 0.05 0.02 -0.11 -0.04 1.80 1.71 1nr3A2 ARG 100 HG3 0.06 0.03 0.17 -0.04 1.67 1.89 1nr3A2 ARG 100 HD3 0.03 -0.04 0.01 -0.04 3.22 3.18 1nr3A2 ARG 100 HB2 0.05 -0.01 -0.03 -0.04 1.90 1.87 1nr3A2 ARG 100 HG2 0.04 0.01 -0.12 -0.04 1.67 1.56 1nr3A2 ARG 100 HD2 0.03 -0.05 -0.01 -0.04 3.22 3.15 1nr3A2 VAL 101 H 0.08 0.25 0.09 -0.55 8.24 8.11 1nr3A2 VAL 101 HA 0.05 0.22 0.93 -0.75 4.13 4.58 1nr3A2 VAL 101 HB 0.08 0.06 -0.07 -0.04 2.12 2.15 1nr3A2 VAL 101 HG13 0.15 0.03 -0.09 -0.04 0.97 1.02 1nr3A2 VAL 101 HG23 0.07 -0.01 -0.06 -0.04 0.95 0.91 1nr3A2 VAL 102 H 0.04 0.28 0.07 -0.55 8.24 8.08 1nr3A2 VAL 102 HA 0.03 0.01 1.07 -0.75 4.13 4.48 1nr3A2 VAL 102 HB 0.02 0.16 0.27 -0.04 2.12 2.54 1nr3A2 VAL 102 HG13 0.02 0.02 0.11 -0.04 0.97 1.07 1nr3A2 VAL 102 HG23 0.03 0.06 -0.16 -0.04 0.95 0.84 1nr3A2 LYS 103 H 0.04 0.16 -0.10 -0.55 8.42 7.96 1nr3A2 LYS 103 HA 0.01 0.12 0.51 -0.75 4.32 4.21 1nr3A2 LYS 103 HB3 0.02 0.04 -0.07 -0.04 1.79 1.74 1nr3A2 LYS 103 HG3 0.01 0.00 0.05 -0.04 1.46 1.49 1nr3A2 LYS 103 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.59 1nr3A2 LYS 103 HE3 0.01 0.00 0.09 -0.04 2.99 3.04 1nr3A2 LYS 103 HB2 0.02 -0.10 -0.37 -0.04 1.87 1.38 1nr3A2 LYS 103 HG2 0.01 0.05 0.25 -0.04 1.46 1.73 1nr3A2 LYS 103 HD2 0.01 0.02 0.02 -0.04 1.69 1.69 1nr3A2 LYS 103 HE2 0.00 -0.01 0.08 -0.04 2.99 3.02 1nr3A2 SER 104 H 0.04 0.04 0.07 -0.55 8.46 8.06 1nr3A2 SER 104 HA -0.00 0.28 0.91 -0.75 4.49 4.93 1nr3A2 SER 104 HB3 -0.06 0.13 -0.00 -0.04 3.93 3.95 1nr3A2 SER 104 HB2 0.00 -0.07 -0.06 -0.04 3.95 3.79 1nr3A2 ASP 105 H -0.05 0.24 0.17 -0.55 8.40 8.22 1nr3A2 ASP 105 HA 0.05 0.21 0.99 -0.75 4.63 5.13 1nr3A2 ASP 105 HB3 -0.03 0.07 0.04 -0.04 2.70 2.74 1nr3A2 ASP 105 HB2 -0.00 -0.05 0.04 -0.04 2.71 2.66 1nr3A2 PHE 106 H 0.15 0.65 0.32 -0.55 8.34 8.91 1nr3A2 PHE 106 HA 0.01 0.10 0.79 -0.75 4.62 4.77 1nr3A2 PHE 106 HB3 0.03 0.00 -0.08 -0.04 3.06 2.97 1nr3A2 PHE 106 HD2 0.01 -0.07 -0.08 -0.04 7.28 7.10 1nr3A2 PHE 106 HE2 0.00 -0.02 -0.07 -0.04 7.38 7.26 1nr3A2 PHE 106 HZ -0.00 0.03 -0.03 -0.04 7.32 7.27 1nr3A2 PHE 106 HB2 0.02 -0.07 -0.23 -0.04 3.15 2.82 1nr3A2 GLU 107 H 0.34 0.38 0.20 -0.55 8.60 8.97 1nr3A2 GLU 107 HA 0.11 0.02 1.15 -0.75 4.29 4.82 1nr3A2 GLU 107 HB3 0.07 0.07 0.02 -0.04 1.99 2.11 1nr3A2 GLU 107 HG3 0.06 0.03 0.12 -0.04 2.34 2.50 1nr3A2 GLU 107 HB2 0.11 -0.03 0.22 -0.04 2.09 2.35 1nr3A2 GLU 107 HG2 0.07 -0.09 -0.01 -0.04 2.34 2.27 1nr3A2 ILE 108 H 0.06 0.70 0.47 -0.55 8.25 8.93 1nr3A2 ILE 108 HA 0.03 0.42 1.11 -0.75 4.18 4.98 1nr3A2 ILE 108 HB 0.02 -0.02 0.01 -0.04 1.89 1.85 1nr3A2 ILE 108 HG13 0.01 0.04 -0.86 -0.04 1.21 0.36 1nr3A2 ILE 108 HG23 -0.01 0.00 0.02 -0.04 0.93 0.90 1nr3A2 ILE 108 HD13 0.05 0.10 -0.01 -0.04 0.88 0.98 1nr3A2 ILE 108 HG12 -0.01 -0.08 -0.10 -0.04 1.49 1.25 1nr3A2 GLY 109 H 0.02 0.40 0.42 -0.55 8.43 8.72 1nr3A2 GLY 109 HA2 0.02 0.13 0.73 -0.51 4.01 4.38 1nr3A2 GLY 109 HA3 0.02 0.02 0.41 -0.51 4.01 3.95 1nr3A2 VAL 110 H 0.01 0.78 0.40 -0.55 8.24 8.88 1nr3A2 VAL 110 HA 0.00 0.16 0.73 -0.75 4.13 4.27 1nr3A2 VAL 110 HB 0.00 -0.07 -0.34 -0.04 2.12 1.68 1nr3A2 VAL 110 HG13 -0.00 -0.09 -0.38 -0.04 0.97 0.47 1nr3A2 VAL 110 HG23 0.00 0.01 -0.05 -0.04 0.95 0.88 1nr3A2 THR 111 H -0.00 0.16 0.21 -0.55 8.28 8.10 1nr3A2 THR 111 HA -0.00 0.15 0.91 -0.75 4.39 4.70 1nr3A2 THR 111 HB -0.00 0.09 0.06 -0.04 4.32 4.42 1nr3A2 THR 111 HG23 0.00 0.00 -0.13 -0.04 1.22 1.05 1nr3A2 ARG 112 H -0.01 -0.19 0.10 -0.55 8.46 7.82 1nr3A2 ARG 112 HA -0.01 0.29 0.64 -0.75 4.34 4.50 1nr3A2 ARG 112 HB3 -0.02 0.19 0.10 -0.04 1.80 2.03 1nr3A2 ARG 112 HG3 -0.01 -0.24 -0.06 -0.04 1.67 1.32 1nr3A2 ARG 112 HD3 -0.02 -0.05 0.03 -0.04 3.22 3.14 1nr3A2 ARG 112 HB2 -0.02 -0.10 0.02 -0.04 1.90 1.76 1nr3A2 ARG 112 HG2 -0.01 0.25 -0.50 -0.04 1.67 1.38 1nr3A2 ARG 112 HD2 -0.01 -0.06 0.01 -0.04 3.22 3.12 1nr3A2 ASP 113 H -0.01 -0.13 0.19 -0.55 8.40 7.91 1nr3A2 ASP 113 HA -0.00 0.09 0.28 -0.75 4.63 4.24 1nr3A2 ASP 113 HB3 -0.00 0.15 0.31 -0.04 2.70 3.12 1nr3A2 ASP 113 HB2 -0.00 -0.07 0.03 -0.04 2.71 2.63 1nr3A2 GLY 114 H -0.02 -0.00 0.16 -0.55 8.43 8.02 1nr3A2 GLY 114 HA2 -0.04 0.11 0.54 -0.51 4.01 4.11 1nr3A2 GLY 114 HA3 -0.04 0.02 0.39 -0.51 4.01 3.87 1nr3A2 GLU 115 H -0.01 0.02 0.15 -0.55 8.60 8.22 1nr3A2 GLU 115 HA -0.00 0.15 0.65 -0.75 4.29 4.33 1nr3A2 GLU 115 HB3 -0.01 0.03 0.10 -0.04 1.99 2.07 1nr3A2 GLU 115 HG3 -0.00 0.07 0.01 -0.04 2.34 2.37 1nr3A2 GLU 115 HB2 -0.00 0.10 0.02 -0.04 2.09 2.17 1nr3A2 GLU 115 HG2 -0.01 -0.22 0.20 -0.04 2.34 2.28 1nr3A2 ILE 116 H 0.01 0.19 0.24 -0.55 8.25 8.14 1nr3A2 ILE 116 HA 0.01 0.19 1.03 -0.75 4.18 4.65 1nr3A2 ILE 116 HB 0.00 0.15 0.16 -0.04 1.89 2.17 1nr3A2 ILE 116 HG13 0.01 -0.08 -0.18 -0.04 1.21 0.92 1nr3A2 ILE 116 HG23 0.01 0.01 -0.42 -0.04 0.93 0.49 1nr3A2 ILE 116 HD13 -0.00 -0.07 -0.24 -0.04 0.88 0.53 1nr3A2 ILE 116 HG12 0.01 0.01 -0.08 -0.04 1.49 1.38 1nr3A2 ILE 117 H 0.01 0.61 0.34 -0.55 8.25 8.67 1nr3A2 ILE 117 HA 0.02 0.17 0.92 -0.75 4.18 4.54 1nr3A2 ILE 117 HB 0.03 0.03 -0.05 -0.04 1.89 1.85 1nr3A2 ILE 117 HG13 0.02 -0.06 0.00 -0.04 1.21 1.13 1nr3A2 ILE 117 HG23 0.02 0.05 -0.23 -0.04 0.93 0.72 1nr3A2 ILE 117 HD13 0.03 -0.00 -0.36 -0.04 0.88 0.51 1nr3A2 ILE 117 HG12 0.02 0.05 -0.17 -0.04 1.49 1.35 1nr3A2 VAL 118 H 0.05 0.25 0.19 -0.55 8.24 8.19 1nr3A2 VAL 118 HA 0.09 0.50 0.97 -0.75 4.13 4.94 1nr3A2 VAL 118 HB 0.20 -0.07 0.03 -0.04 2.12 2.25 1nr3A2 VAL 118 HG13 -0.12 0.04 -0.03 -0.04 0.97 0.82 1nr3A2 VAL 118 HG23 0.04 0.00 -0.03 -0.04 0.95 0.92 1nr3A2 ASP 119 H 0.30 0.31 0.22 -0.55 8.40 8.68 1nr3A2 ASP 119 HA 0.10 0.12 0.48 -0.75 4.63 4.58 1nr3A2 ASP 119 HB3 0.06 -0.12 -0.03 -0.04 2.70 2.57 1nr3A2 ASP 119 HB2 0.07 0.14 -0.41 -0.04 2.71 2.47 1nr3A2 LEU 120 H -0.11 0.24 0.08 -0.55 8.37 8.04 1nr3A2 LEU 120 HA -0.20 0.04 0.69 -0.75 4.35 4.13 1nr3A2 LEU 120 HB3 -0.33 0.07 0.33 -0.04 1.64 1.68 1nr3A2 LEU 120 HG -2.20 -0.12 0.11 -0.04 1.64 -0.61 1nr3A2 LEU 120 HD13 -0.48 -0.01 0.04 -0.04 0.93 0.44 1nr3A2 LEU 120 HD23 -0.70 0.00 0.03 -0.04 0.89 0.18 1nr3A2 LEU 120 HB2 -0.28 0.02 0.25 -0.04 1.64 1.58 1nr3A2 ASN 121 H 0.00 0.34 -0.63 -0.55 8.53 7.69 1nr3A2 ASN 121 HA 0.00 -0.05 0.26 -0.75 4.76 4.22 1nr3A2 ASN 121 HB3 -0.03 0.25 -0.15 -0.04 2.79 2.81 1nr3A2 ASN 121 HD21 0.00 -0.05 0.02 -0.04 7.03 6.96 1nr3A2 ASN 121 HD22 -0.00 0.01 -0.03 -0.04 7.74 7.68 1nr3A2 ASN 121 HB2 -0.01 -0.08 -0.10 -0.04 2.88 2.66 1nr3A2 SER 122 H -0.00 0.05 -0.02 -0.55 8.46 7.94 1nr3A2 SER 122 HA -0.01 0.28 0.63 -0.75 4.49 4.64 1nr3A2 SER 122 HB3 -0.00 0.04 0.04 -0.04 3.93 3.97 1nr3A2 SER 122 HB2 0.00 -0.03 0.01 -0.04 3.95 3.89