============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TRP 22 1.040 25.845 23.729 17.641 -99.200 -91.000 TRP6 22 1.020 24.388 25.252 16.613 -99.200 -91.000 TRP 30 1.040 15.231 17.016 21.759 -99.200 -91.000 TRP6 30 1.020 13.380 16.903 23.252 -99.200 -91.000 PHE 31 1.000 18.029 13.475 15.000 -99.200 -91.000 HIS 45 0.900 22.494 19.900 -0.658 -99.200 -91.000 TRP 47 1.040 22.418 10.540 2.013 -99.200 -91.000 TRP6 47 1.020 22.234 8.570 3.376 -99.200 -91.000 TRP 74 1.040 18.272 7.074 -2.324 -99.200 -91.000 TRP6 74 1.020 19.608 8.988 -2.156 -99.200 -91.000 TYR 100 0.840 13.713 21.416 9.356 -99.200 -91.000 PHE 103 1.000 7.752 16.764 4.192 -99.200 -91.000 TYR 111 0.840 8.757 15.778 18.767 -99.200 -91.000 HIS 114 0.900 13.381 27.576 20.592 -99.200 -91.000 HIS 124 0.900 17.952 32.206 7.937 -99.200 -91.000 PHE 125 1.000 11.539 25.184 11.993 -99.200 -91.000 TYR 128 0.840 8.105 28.803 15.379 -99.200 -91.000 TRP 133 1.040 2.814 26.230 15.692 -99.200 -91.000 TRP6 133 1.020 2.895 24.010 14.848 -99.200 -91.000 PHE 137 1.000 9.663 18.546 27.608 -99.200 -91.000 PHE 140 1.000 18.192 27.586 30.404 -99.200 -91.000 HIS 141 0.900 18.348 20.638 29.933 -99.200 -91.000 HIS 149 0.900 27.309 27.874 21.994 -99.200 -91.000 TYR 151 0.840 21.055 22.008 26.125 -99.200 -91.000 PHE 153 1.000 16.613 19.298 24.709 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ra3A1 MET 1 HA 0.05 -0.09 0.26 -0.75 4.52 3.99 1ra3A1 MET 1 HB2 0.07 -0.08 0.12 -0.04 2.15 2.21 1ra3A1 MET 1 HB3 0.04 -0.02 0.11 -0.04 2.03 2.12 1ra3A1 MET 1 HG2 0.04 0.25 0.16 -0.04 2.63 3.03 1ra3A1 MET 1 HG3 0.07 -0.07 -0.63 -0.04 2.56 1.89 1ra3A1 MET 1 HE3 0.05 0.02 -0.05 -0.04 2.10 2.08 1ra3A1 ILE 2 H 0.09 0.16 0.25 -0.55 8.25 8.20 1ra3A1 ILE 2 HA 0.05 0.23 1.00 -0.75 4.18 4.71 1ra3A1 ILE 2 HB 0.14 0.14 0.14 -0.04 1.89 2.27 1ra3A1 ILE 2 HG12 0.09 0.00 -0.06 -0.04 1.49 1.48 1ra3A1 ILE 2 HG13 0.09 -0.00 -0.15 -0.04 1.21 1.10 1ra3A1 ILE 2 HG23 0.17 -0.03 -0.26 -0.04 0.93 0.76 1ra3A1 ILE 2 HD13 0.20 0.00 -0.04 -0.04 0.88 1.00 1ra3A1 SER 3 H 0.05 0.84 0.48 -0.55 8.46 9.28 1ra3A1 SER 3 HA 0.17 0.23 1.08 -0.75 4.49 5.21 1ra3A1 SER 3 HB2 0.07 0.09 0.04 -0.04 3.95 4.10 1ra3A1 SER 3 HB3 0.33 -0.01 -0.10 -0.04 3.93 4.10 1ra3A1 LEU 4 H 0.16 0.48 0.43 -0.55 8.37 8.89 1ra3A1 LEU 4 HA 0.15 0.20 1.20 -0.75 4.35 5.14 1ra3A1 LEU 4 HB2 0.13 -0.01 0.18 -0.04 1.64 1.90 1ra3A1 LEU 4 HB3 0.17 -0.01 -0.06 -0.04 1.64 1.71 1ra3A1 LEU 4 HG 0.33 -0.03 -0.02 -0.04 1.64 1.88 1ra3A1 LEU 4 HD13 0.20 0.02 -0.32 -0.04 0.93 0.79 1ra3A1 LEU 4 HD23 0.11 -0.01 -0.04 -0.04 0.89 0.91 1ra3A1 ILE 5 H 0.22 0.67 0.30 -0.55 8.25 8.89 1ra3A1 ILE 5 HA 0.14 0.26 1.05 -0.75 4.18 4.88 1ra3A1 ILE 5 HB -0.14 0.02 -0.08 -0.04 1.89 1.65 1ra3A1 ILE 5 HG12 0.27 -0.09 -0.26 -0.04 1.49 1.38 1ra3A1 ILE 5 HG13 0.23 0.16 0.06 -0.04 1.21 1.63 1ra3A1 ILE 5 HG23 0.04 0.00 -0.08 -0.04 0.93 0.85 1ra3A1 ILE 5 HD13 -0.28 -0.01 -0.12 -0.04 0.88 0.44 1ra3A1 ALA 6 H 0.03 0.63 0.35 -0.55 8.40 8.87 1ra3A1 ALA 6 HA 0.18 0.12 0.68 -0.75 4.34 4.57 1ra3A1 ALA 6 HB3 -0.32 0.01 -0.18 -0.04 1.41 0.88 1ra3A1 ALA 7 H 0.09 0.24 0.18 -0.55 8.40 8.36 1ra3A1 ALA 7 HA -0.08 0.13 0.90 -0.75 4.34 4.55 1ra3A1 ALA 7 HB3 -0.00 0.00 0.05 -0.04 1.41 1.42 1ra3A1 LEU 8 H -0.17 0.73 0.36 -0.55 8.37 8.74 1ra3A1 LEU 8 HA 0.05 0.27 0.95 -0.75 4.35 4.86 1ra3A1 LEU 8 HB2 -0.20 -0.01 0.10 -0.04 1.64 1.48 1ra3A1 LEU 8 HB3 0.01 0.10 -0.14 -0.04 1.64 1.57 1ra3A1 LEU 8 HG -0.07 0.04 -0.19 -0.04 1.64 1.38 1ra3A1 LEU 8 HD13 -0.57 -0.05 -0.38 -0.04 0.93 -0.12 1ra3A1 LEU 8 HD23 -0.10 -0.01 -0.09 -0.04 0.89 0.65 1ra3A1 ALA 9 H 0.13 0.60 0.17 -0.55 8.40 8.76 1ra3A1 ALA 9 HA 0.01 0.17 0.78 -0.75 4.34 4.56 1ra3A1 ALA 9 HB3 0.25 0.04 0.12 -0.04 1.41 1.78 1ra3A1 VAL 10 H 0.09 0.63 0.41 -0.55 8.24 8.82 1ra3A1 VAL 10 HA 0.08 0.05 0.54 -0.75 4.13 4.04 1ra3A1 VAL 10 HB 0.06 -0.04 0.15 -0.04 2.12 2.25 1ra3A1 VAL 10 HG13 0.06 0.19 0.03 -0.04 0.97 1.21 1ra3A1 VAL 10 HG23 0.07 -0.02 -0.04 -0.04 0.95 0.92 1ra3A1 ASP 11 H 0.08 0.14 0.21 -0.55 8.40 8.29 1ra3A1 ASP 11 HA 0.09 0.04 0.37 -0.75 4.63 4.37 1ra3A1 ASP 11 HB2 0.12 0.24 -0.09 -0.04 2.71 2.94 1ra3A1 ASP 11 HB3 0.15 0.00 0.24 -0.04 2.70 3.05 1ra3A1 ARG 12 H 0.13 0.28 -0.22 -0.55 8.46 8.10 1ra3A1 ARG 12 HA 0.16 0.07 0.23 -0.75 4.34 4.05 1ra3A1 ARG 12 HB2 0.27 0.16 0.01 -0.04 1.90 2.30 1ra3A1 ARG 12 HB3 0.31 -0.11 0.19 -0.04 1.80 2.15 1ra3A1 ARG 12 HG2 0.18 -0.00 -0.06 -0.04 1.67 1.75 1ra3A1 ARG 12 HG3 0.13 -0.08 -0.30 -0.04 1.67 1.38 1ra3A1 ARG 12 HD2 0.40 0.06 -0.21 -0.04 3.22 3.42 1ra3A1 ARG 12 HD3 0.10 -0.07 -0.11 -0.04 3.22 3.10 1ra3A1 VAL 13 H 0.14 0.30 -0.62 -0.55 8.24 7.51 1ra3A1 VAL 13 HA -0.22 0.15 0.53 -0.75 4.13 3.84 1ra3A1 VAL 13 HB 0.08 -0.06 0.05 -0.04 2.12 2.14 1ra3A1 VAL 13 HG13 -0.04 -0.02 -0.27 -0.04 0.97 0.60 1ra3A1 VAL 13 HG23 -0.00 0.07 -0.00 -0.04 0.95 0.97 1ra3A1 ILE 14 H -0.02 0.53 0.40 -0.55 8.25 8.62 1ra3A1 ILE 14 HA 0.18 0.28 1.02 -0.75 4.18 4.90 1ra3A1 ILE 14 HB 0.23 -0.02 0.13 -0.04 1.89 2.19 1ra3A1 ILE 14 HG12 0.15 0.07 -0.34 -0.04 1.49 1.32 1ra3A1 ILE 14 HG13 0.14 -0.08 -0.28 -0.04 1.21 0.95 1ra3A1 ILE 14 HG23 0.23 0.10 -0.13 -0.04 0.93 1.08 1ra3A1 ILE 14 HD13 0.44 -0.03 -0.25 -0.04 0.88 1.00 1ra3A1 GLY 15 H -0.04 0.25 0.26 -0.55 8.43 8.35 1ra3A1 GLY 15 HA2 -0.06 0.17 0.52 -0.51 4.01 4.13 1ra3A1 GLY 15 HA3 -0.02 -0.00 0.35 -0.51 4.01 3.83 1ra3A1 MET 16 H -0.08 0.54 0.25 -0.55 8.47 8.63 1ra3A1 MET 16 HA -0.06 -0.11 0.57 -0.75 4.52 4.16 1ra3A1 MET 16 HB2 -0.07 -0.10 0.19 -0.04 2.15 2.13 1ra3A1 MET 16 HB3 -0.09 0.13 0.06 -0.04 2.03 2.10 1ra3A1 MET 16 HG2 -0.16 -0.07 -0.23 -0.04 2.63 2.14 1ra3A1 MET 16 HG3 -0.11 0.25 -0.36 -0.04 2.56 2.29 1ra3A1 MET 16 HE3 -0.07 -0.13 0.01 -0.04 2.10 1.87 1ra3A1 GLU 17 H -0.05 0.11 0.15 -0.55 8.60 8.26 1ra3A1 GLU 17 HA -0.06 0.08 0.45 -0.75 4.29 4.00 1ra3A1 GLU 17 HB2 -0.04 -0.04 0.14 -0.04 2.09 2.11 1ra3A1 GLU 17 HB3 -0.04 0.05 -0.01 -0.04 1.99 1.95 1ra3A1 GLU 17 HG2 -0.04 -0.07 0.07 -0.04 2.34 2.26 1ra3A1 GLU 17 HG3 -0.03 0.03 0.04 -0.04 2.34 2.34 1ra3A1 ASN 18 H -0.07 -0.02 -0.08 -0.55 8.53 7.81 1ra3A1 ASN 18 HA -0.07 0.22 0.78 -0.75 4.76 4.94 1ra3A1 ASN 18 HB2 -0.08 0.04 -0.01 -0.04 2.88 2.79 1ra3A1 ASN 18 HB3 -0.07 -0.03 0.14 -0.04 2.79 2.79 1ra3A1 ASN 18 HD21 -0.04 0.00 -0.01 -0.04 7.03 6.95 1ra3A1 ASN 18 HD22 -0.05 0.03 0.00 -0.04 7.74 7.69 1ra3A1 ALA 19 H -0.09 0.08 0.12 -0.55 8.40 7.96 1ra3A1 ALA 19 HA -0.15 0.05 0.44 -0.75 4.34 3.93 1ra3A1 ALA 19 HB3 -0.11 0.02 0.10 -0.04 1.41 1.37 1ra3A1 MET 20 H -0.34 0.08 0.15 -0.55 8.47 7.81 1ra3A1 MET 20 HA -0.54 0.07 0.33 -0.75 4.52 3.63 1ra3A1 MET 20 HB2 -0.99 -0.03 0.07 -0.04 2.15 1.17 1ra3A1 MET 20 HB3 -2.42 -0.01 -0.10 -0.04 2.03 -0.54 1ra3A1 MET 20 HG2 -0.38 0.01 0.06 -0.04 2.63 2.28 1ra3A1 MET 20 HG3 -0.60 0.04 -0.06 -0.04 2.56 1.90 1ra3A1 MET 20 HE3 -0.24 0.01 -0.32 -0.04 2.10 1.51 1ra3A1 PRO 21 HA -0.13 0.21 0.64 -0.51 4.44 4.65 1ra3A1 PRO 21 HB2 0.02 0.01 0.20 -0.04 2.28 2.47 1ra3A1 PRO 21 HB3 -0.07 0.03 0.09 -0.04 2.02 2.04 1ra3A1 PRO 21 HG2 -0.03 0.00 0.07 -0.04 2.03 2.03 1ra3A1 PRO 21 HG3 -0.07 0.01 0.09 -0.04 2.03 2.01 1ra3A1 PRO 21 HD2 -0.49 0.04 0.02 -0.04 3.68 3.21 1ra3A1 PRO 21 HD3 -0.28 0.14 0.13 -0.04 3.65 3.60 1ra3A1 TRP 22 H -0.22 0.60 -0.15 -0.55 7.97 7.65 1ra3A1 TRP 22 HA 0.14 0.14 0.50 -0.75 4.62 4.65 1ra3A1 TRP 22 HB2 0.01 -0.13 -0.02 -0.04 3.23 3.05 1ra3A1 TRP 22 HB3 -0.25 0.14 -0.24 -0.04 3.23 2.84 1ra3A1 TRP 22 HD1 -0.04 -0.05 -0.63 -0.04 7.22 6.46 1ra3A1 TRP 22 HE1 -0.06 0.02 -0.13 -0.04 10.20 9.99 1ra3A1 TRP 22 HE3 -0.28 0.04 -0.27 -0.04 7.59 7.05 1ra3A1 TRP 22 HZ2 -0.05 0.06 -0.12 -0.04 7.44 7.29 1ra3A1 TRP 22 HZ3 -0.10 -0.02 -0.19 -0.04 7.13 6.78 1ra3A1 TRP 22 HH2 -0.05 0.10 -0.19 -0.04 7.19 7.00 1ra3A1 ASN 23 H 0.34 0.13 0.02 -0.55 8.53 8.48 1ra3A1 ASN 23 HA 0.19 0.13 0.69 -0.75 4.76 5.02 1ra3A1 ASN 23 HB2 0.12 0.03 -0.16 -0.04 2.88 2.83 1ra3A1 ASN 23 HB3 0.09 -0.02 0.18 -0.04 2.79 3.00 1ra3A1 ASN 23 HD21 0.04 0.01 0.02 -0.04 7.03 7.05 1ra3A1 ASN 23 HD22 0.05 -0.01 -0.02 -0.04 7.74 7.72 1ra3A1 LEU 24 H 0.12 0.24 -0.02 -0.55 8.37 8.17 1ra3A1 LEU 24 HA -0.10 0.21 0.99 -0.75 4.35 4.70 1ra3A1 LEU 24 HB2 -0.23 0.07 0.12 -0.04 1.64 1.56 1ra3A1 LEU 24 HB3 -0.42 -0.09 0.07 -0.04 1.64 1.17 1ra3A1 LEU 24 HG -0.29 -0.10 -0.42 -0.04 1.64 0.79 1ra3A1 LEU 24 HD13 -0.91 0.03 -0.16 -0.04 0.93 -0.15 1ra3A1 LEU 24 HD23 -0.15 0.08 -0.05 -0.04 0.89 0.73 1ra3A1 PRO 25 HA 0.01 0.10 0.39 -0.51 4.44 4.43 1ra3A1 PRO 25 HB2 0.01 0.05 -0.03 -0.04 2.28 2.26 1ra3A1 PRO 25 HB3 0.01 0.09 0.08 -0.04 2.02 2.17 1ra3A1 PRO 25 HG2 0.00 -0.03 -0.06 -0.04 2.03 1.90 1ra3A1 PRO 25 HG3 0.02 0.14 0.06 -0.04 2.03 2.20 1ra3A1 PRO 25 HD2 -0.02 0.21 0.04 -0.04 3.68 3.87 1ra3A1 PRO 25 HD3 0.02 0.08 -0.15 -0.04 3.65 3.56 1ra3A1 ALA 26 H -0.11 0.13 -0.29 -0.55 8.40 7.59 1ra3A1 ALA 26 HA 0.03 0.10 0.30 -0.75 4.34 4.02 1ra3A1 ALA 26 HB3 -0.17 0.02 -0.02 -0.04 1.41 1.20 1ra3A1 ASP 27 H -0.20 0.23 -0.30 -0.55 8.40 7.58 1ra3A1 ASP 27 HA 0.24 0.10 0.42 -0.75 4.63 4.63 1ra3A1 ASP 27 HB2 -0.23 -0.04 0.00 -0.04 2.71 2.40 1ra3A1 ASP 27 HB3 -0.10 0.13 0.07 -0.04 2.70 2.77 1ra3A1 LEU 28 H 0.03 0.29 -0.17 -0.55 8.37 7.98 1ra3A1 LEU 28 HA 0.12 0.08 0.43 -0.75 4.35 4.22 1ra3A1 LEU 28 HB2 0.04 0.04 0.13 -0.04 1.64 1.80 1ra3A1 LEU 28 HB3 0.06 0.03 -0.02 -0.04 1.64 1.67 1ra3A1 LEU 28 HG 0.01 -0.04 -0.03 -0.04 1.64 1.54 1ra3A1 LEU 28 HD13 0.01 0.01 -0.02 -0.04 0.93 0.88 1ra3A1 LEU 28 HD23 -0.11 0.01 -0.02 -0.04 0.89 0.74 1ra3A1 ALA 29 H 0.08 0.52 -0.14 -0.55 8.40 8.31 1ra3A1 ALA 29 HA 0.05 0.05 0.43 -0.75 4.34 4.12 1ra3A1 ALA 29 HB3 0.06 0.02 0.05 -0.04 1.41 1.50 1ra3A1 TRP 30 H 0.23 0.44 -0.29 -0.55 7.97 7.80 1ra3A1 TRP 30 HA -0.22 0.03 0.41 -0.75 4.62 4.08 1ra3A1 TRP 30 HB2 -0.69 -0.03 0.06 -0.04 3.23 2.53 1ra3A1 TRP 30 HB3 -0.21 0.09 0.19 -0.04 3.23 3.26 1ra3A1 TRP 30 HD1 -0.04 0.04 -0.17 -0.04 7.22 7.01 1ra3A1 TRP 30 HE1 0.03 0.02 -0.28 -0.04 10.20 9.93 1ra3A1 TRP 30 HE3 -0.55 -0.00 -0.05 -0.04 7.59 6.94 1ra3A1 TRP 30 HZ2 0.14 0.02 -0.16 -0.04 7.44 7.40 1ra3A1 TRP 30 HZ3 -0.30 0.00 -0.10 -0.04 7.13 6.70 1ra3A1 TRP 30 HH2 -0.18 -0.01 -0.18 -0.04 7.19 6.78 1ra3A1 PHE 31 H 0.29 0.53 -0.19 -0.55 8.34 8.41 1ra3A1 PHE 31 HA -0.28 0.02 0.32 -0.75 4.62 3.93 1ra3A1 PHE 31 HB2 0.06 -0.02 0.04 -0.04 3.15 3.18 1ra3A1 PHE 31 HB3 -0.00 0.09 0.20 -0.04 3.06 3.30 1ra3A1 PHE 31 HD2 -0.03 0.00 -0.11 -0.04 7.28 7.10 1ra3A1 PHE 31 HE2 -0.03 0.01 -0.08 -0.04 7.38 7.24 1ra3A1 PHE 31 HZ -0.03 -0.02 -0.09 -0.04 7.32 7.14 1ra3A1 LYS 32 H 0.09 0.62 -0.14 -0.55 8.42 8.43 1ra3A1 LYS 32 HA -0.28 0.02 0.37 -0.75 4.32 3.68 1ra3A1 LYS 32 HB2 0.07 -0.01 0.10 -0.04 1.87 1.99 1ra3A1 LYS 32 HB3 -0.01 0.05 0.17 -0.04 1.79 1.95 1ra3A1 LYS 32 HG2 -0.08 0.01 -0.20 -0.04 1.46 1.15 1ra3A1 LYS 32 HG3 -0.04 0.00 -0.01 -0.04 1.46 1.38 1ra3A1 LYS 32 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 1ra3A1 LYS 32 HD3 -0.02 -0.02 -0.05 -0.04 1.68 1.54 1ra3A1 LYS 32 HE2 0.03 0.01 -0.03 -0.04 2.99 2.96 1ra3A1 LYS 32 HE3 0.01 -0.05 -0.03 -0.04 2.99 2.88 1ra3A1 ARG 33 H -0.17 0.59 -0.17 -0.55 8.46 8.15 1ra3A1 ARG 33 HA -0.18 -0.02 0.40 -0.75 4.34 3.79 1ra3A1 ARG 33 HB2 -0.12 -0.01 0.12 -0.04 1.90 1.85 1ra3A1 ARG 33 HB3 -0.29 0.11 0.15 -0.04 1.80 1.73 1ra3A1 ARG 33 HG2 -0.27 0.01 -0.15 -0.04 1.67 1.22 1ra3A1 ARG 33 HG3 -0.16 -0.02 -0.01 -0.04 1.67 1.45 1ra3A1 ARG 33 HD2 -0.05 -0.04 -0.04 -0.04 3.22 3.05 1ra3A1 ARG 33 HD3 -0.04 -0.03 -0.03 -0.04 3.22 3.08 1ra3A1 ASN 34 H -0.58 0.46 -0.33 -0.55 8.53 7.53 1ra3A1 ASN 34 HA -0.47 0.11 0.62 -0.75 4.76 4.28 1ra3A1 ASN 34 HB2 -0.97 0.05 0.03 -0.04 2.88 1.95 1ra3A1 ASN 34 HB3 -1.00 -0.05 0.02 -0.04 2.79 1.72 1ra3A1 ASN 34 HD21 -2.88 -0.12 -0.08 -0.04 7.03 3.90 1ra3A1 ASN 34 HD22 -2.25 0.25 -0.05 -0.04 7.74 5.64 1ra3A1 THR 35 H -0.50 0.33 -0.25 -0.55 8.28 7.31 1ra3A1 THR 35 HA -0.38 0.25 1.02 -0.75 4.39 4.52 1ra3A1 THR 35 HB -0.39 -0.06 -0.08 -0.04 4.32 3.74 1ra3A1 THR 35 HG23 -0.72 -0.03 -0.20 -0.04 1.22 0.24 1ra3A1 LEU 36 H -0.27 0.46 0.01 -0.55 8.37 8.03 1ra3A1 LEU 36 HA -0.14 -0.03 0.39 -0.75 4.35 3.83 1ra3A1 LEU 36 HB2 -0.15 0.20 0.15 -0.04 1.64 1.79 1ra3A1 LEU 36 HB3 -0.13 -0.01 0.00 -0.04 1.64 1.46 1ra3A1 LEU 36 HG -0.08 -0.03 0.02 -0.04 1.64 1.51 1ra3A1 LEU 36 HD13 -0.08 -0.02 0.04 -0.04 0.93 0.83 1ra3A1 LEU 36 HD23 -0.07 -0.03 -0.03 -0.04 0.89 0.71 1ra3A1 ASP 37 H -0.09 0.47 0.33 -0.55 8.40 8.56 1ra3A1 ASP 37 HA -0.07 0.14 0.53 -0.75 4.63 4.47 1ra3A1 ASP 37 HB2 -0.07 0.06 0.09 -0.04 2.71 2.75 1ra3A1 ASP 37 HB3 -0.05 -0.07 0.23 -0.04 2.70 2.76 1ra3A1 LYS 38 H -0.12 0.34 -0.02 -0.55 8.42 8.08 1ra3A1 LYS 38 HA -0.08 0.19 1.11 -0.75 4.32 4.79 1ra3A1 LYS 38 HB2 -0.16 0.05 -0.03 -0.04 1.87 1.69 1ra3A1 LYS 38 HB3 -0.11 0.12 0.17 -0.04 1.79 1.93 1ra3A1 LYS 38 HG2 -0.10 -0.07 -0.07 -0.04 1.46 1.18 1ra3A1 LYS 38 HG3 -0.13 0.15 -0.51 -0.04 1.46 0.92 1ra3A1 LYS 38 HD2 -0.24 0.10 -0.06 -0.04 1.69 1.45 1ra3A1 LYS 38 HD3 -0.17 -0.09 -0.09 -0.04 1.68 1.30 1ra3A1 LYS 38 HE2 -0.11 -0.11 -0.07 -0.04 2.99 2.66 1ra3A1 LYS 38 HE3 -0.16 0.03 -0.13 -0.04 2.99 2.68 1ra3A1 PRO 39 HA -0.07 0.03 0.72 -0.51 4.44 4.61 1ra3A1 PRO 39 HB2 -0.07 -0.07 0.00 -0.04 2.28 2.10 1ra3A1 PRO 39 HB3 -0.06 0.03 0.11 -0.04 2.02 2.06 1ra3A1 PRO 39 HG2 -0.04 0.04 0.10 -0.04 2.03 2.09 1ra3A1 PRO 39 HG3 -0.04 0.07 0.12 -0.04 2.03 2.14 1ra3A1 PRO 39 HD2 -0.07 0.30 0.41 -0.04 3.68 4.28 1ra3A1 PRO 39 HD3 -0.06 0.12 0.29 -0.04 3.65 3.96 1ra3A1 VAL 40 H -0.08 0.67 0.39 -0.55 8.24 8.67 1ra3A1 VAL 40 HA -0.10 0.43 1.24 -0.75 4.13 4.95 1ra3A1 VAL 40 HB -0.03 -0.08 -0.02 -0.04 2.12 1.95 1ra3A1 VAL 40 HG13 -0.13 0.04 -0.17 -0.04 0.97 0.67 1ra3A1 VAL 40 HG23 -0.02 -0.03 -0.01 -0.04 0.95 0.84 1ra3A1 ILE 41 H -0.14 0.61 0.36 -0.55 8.25 8.53 1ra3A1 ILE 41 HA -0.13 0.28 0.93 -0.75 4.18 4.50 1ra3A1 ILE 41 HB -0.36 -0.05 0.12 -0.04 1.89 1.56 1ra3A1 ILE 41 HG12 -0.10 0.01 -0.09 -0.04 1.49 1.27 1ra3A1 ILE 41 HG13 -0.13 0.04 -0.23 -0.04 1.21 0.85 1ra3A1 ILE 41 HG23 -0.18 -0.04 -0.18 -0.04 0.93 0.49 1ra3A1 ILE 41 HD13 -0.14 0.01 -0.21 -0.04 0.88 0.50 1ra3A1 MET 42 H -0.12 0.70 0.46 -0.55 8.47 8.96 1ra3A1 MET 42 HA -0.09 0.29 1.01 -0.75 4.52 4.98 1ra3A1 MET 42 HB2 0.01 -0.13 0.04 -0.04 2.15 2.03 1ra3A1 MET 42 HB3 0.00 0.06 -0.15 -0.04 2.03 1.90 1ra3A1 MET 42 HG2 -0.09 0.14 0.01 -0.04 2.63 2.66 1ra3A1 MET 42 HG3 0.01 -0.03 -0.25 -0.04 2.56 2.25 1ra3A1 MET 42 HE3 0.03 0.00 -0.13 -0.04 2.10 1.96 1ra3A1 GLY 43 H -0.03 0.28 0.41 -0.55 8.43 8.54 1ra3A1 GLY 43 HA2 0.00 0.20 0.76 -0.51 4.01 4.46 1ra3A1 GLY 43 HA3 0.02 -0.14 0.47 -0.51 4.01 3.85 1ra3A1 ARG 44 H 0.00 0.33 0.28 -0.55 8.46 8.52 1ra3A1 ARG 44 HA 0.09 0.10 0.38 -0.75 4.34 4.15 1ra3A1 ARG 44 HB2 0.04 0.18 0.27 -0.04 1.90 2.36 1ra3A1 ARG 44 HB3 -0.20 -0.07 0.10 -0.04 1.80 1.59 1ra3A1 ARG 44 HG2 0.30 -0.02 0.07 -0.04 1.67 1.97 1ra3A1 ARG 44 HG3 0.29 0.05 0.01 -0.04 1.67 1.97 1ra3A1 ARG 44 HD2 -0.02 -0.01 -0.15 -0.04 3.22 3.00 1ra3A1 ARG 44 HD3 0.12 0.06 -0.04 -0.04 3.22 3.32 1ra3A1 HIS 45 H -0.03 0.02 -0.16 -0.55 8.41 7.69 1ra3A1 HIS 45 HA 0.09 0.18 0.53 -0.75 4.63 4.67 1ra3A1 HIS 45 HB2 0.03 -0.13 0.07 -0.04 3.26 3.19 1ra3A1 HIS 45 HB3 0.02 0.10 0.01 -0.04 3.20 3.29 1ra3A1 HIS 45 HD2 0.04 -0.08 0.04 -0.04 6.97 6.93 1ra3A1 HIS 45 HE1 0.04 0.06 -0.01 -0.04 7.75 7.79 1ra3A1 THR 46 H 0.11 0.03 -0.22 -0.55 8.28 7.65 1ra3A1 THR 46 HA 0.03 0.11 0.42 -0.75 4.39 4.19 1ra3A1 THR 46 HB 0.04 0.05 -0.00 -0.04 4.32 4.36 1ra3A1 THR 46 HG23 0.01 0.06 -0.16 -0.04 1.22 1.09 1ra3A1 TRP 47 H 0.22 0.37 -0.23 -0.55 7.97 7.79 1ra3A1 TRP 47 HA -0.06 0.06 0.29 -0.75 4.62 4.16 1ra3A1 TRP 47 HB2 -0.17 -0.01 -0.03 -0.04 3.23 2.98 1ra3A1 TRP 47 HB3 -0.08 0.08 0.12 -0.04 3.23 3.31 1ra3A1 TRP 47 HD1 0.11 0.02 -0.10 -0.04 7.22 7.21 1ra3A1 TRP 47 HE1 0.26 -0.00 -0.15 -0.04 10.20 10.27 1ra3A1 TRP 47 HE3 -0.12 0.01 -0.11 -0.04 7.59 7.33 1ra3A1 TRP 47 HZ2 0.13 0.00 -0.15 -0.04 7.44 7.39 1ra3A1 TRP 47 HZ3 -0.07 -0.02 -0.26 -0.04 7.13 6.73 1ra3A1 TRP 47 HH2 0.01 -0.01 -0.20 -0.04 7.19 6.96 1ra3A1 GLU 48 H 0.13 0.41 -0.30 -0.55 8.60 8.30 1ra3A1 GLU 48 HA -0.38 0.04 0.29 -0.75 4.29 3.48 1ra3A1 GLU 48 HB2 0.07 0.03 0.13 -0.04 2.09 2.28 1ra3A1 GLU 48 HB3 -0.01 -0.02 0.03 -0.04 1.99 1.95 1ra3A1 GLU 48 HG2 0.17 -0.03 -0.02 -0.04 2.34 2.42 1ra3A1 GLU 48 HG3 0.23 0.32 0.11 -0.04 2.34 2.96 1ra3A1 SER 49 H -0.03 0.35 -0.21 -0.55 8.46 8.03 1ra3A1 SER 49 HA -0.09 0.12 0.68 -0.75 4.49 4.45 1ra3A1 SER 49 HB2 -0.06 -0.04 0.09 -0.04 3.95 3.90 1ra3A1 SER 49 HB3 -0.03 -0.05 0.07 -0.04 3.93 3.88 1ra3A1 ILE 50 H -0.15 0.66 -0.09 -0.55 8.25 8.12 1ra3A1 ILE 50 HA -0.12 -0.02 0.44 -0.75 4.18 3.73 1ra3A1 ILE 50 HB -0.17 0.02 0.11 -0.04 1.89 1.80 1ra3A1 ILE 50 HG12 -0.09 -0.04 -0.01 -0.04 1.49 1.31 1ra3A1 ILE 50 HG13 -0.05 0.12 -0.03 -0.04 1.21 1.21 1ra3A1 ILE 50 HG23 -0.09 -0.05 -0.11 -0.04 0.93 0.65 1ra3A1 ILE 50 HD13 0.04 -0.02 -0.09 -0.04 0.88 0.77 1ra3A1 GLY 51 H -0.50 0.49 -0.19 -0.55 8.43 7.69 1ra3A1 GLY 51 HA2 -0.41 -0.00 0.29 -0.51 4.01 3.38 1ra3A1 GLY 51 HA3 -0.24 0.09 0.42 -0.51 4.01 3.78 1ra3A1 ARG 52 H -0.41 0.37 -0.22 -0.55 8.46 7.65 1ra3A1 ARG 52 HA -0.21 0.05 0.48 -0.75 4.34 3.90 1ra3A1 ARG 52 HB2 -0.02 0.06 0.06 -0.04 1.90 1.96 1ra3A1 ARG 52 HB3 -0.08 0.03 0.08 -0.04 1.80 1.79 1ra3A1 ARG 52 HG2 -0.09 0.01 -0.25 -0.04 1.67 1.31 1ra3A1 ARG 52 HG3 -0.11 -0.03 -0.23 -0.04 1.67 1.27 1ra3A1 ARG 52 HD2 -0.01 0.19 -0.10 -0.04 3.22 3.25 1ra3A1 ARG 52 HD3 -0.02 -0.07 -0.05 -0.04 3.22 3.03 1ra3A1 PRO 53 HA 0.45 0.05 0.44 -0.51 4.44 4.87 1ra3A1 PRO 53 HB2 0.11 0.07 -0.13 -0.04 2.28 2.29 1ra3A1 PRO 53 HB3 0.19 0.03 -0.00 -0.04 2.02 2.19 1ra3A1 PRO 53 HG2 0.14 0.04 0.02 -0.04 2.03 2.19 1ra3A1 PRO 53 HG3 0.33 -0.04 -0.03 -0.04 2.03 2.25 1ra3A1 PRO 53 HD2 0.09 0.11 0.16 -0.04 3.68 4.00 1ra3A1 PRO 53 HD3 0.20 0.10 0.11 -0.04 3.65 4.02 1ra3A1 LEU 54 H 0.13 0.07 0.10 -0.55 8.37 8.13 1ra3A1 LEU 54 HA 0.05 0.17 0.61 -0.75 4.35 4.43 1ra3A1 LEU 54 HB2 0.06 -0.04 0.06 -0.04 1.64 1.68 1ra3A1 LEU 54 HB3 0.06 0.09 -0.05 -0.04 1.64 1.69 1ra3A1 LEU 54 HG 0.10 -0.02 -0.04 -0.04 1.64 1.64 1ra3A1 LEU 54 HD13 0.20 -0.01 -0.07 -0.04 0.93 1.01 1ra3A1 LEU 54 HD23 0.09 0.01 -0.07 -0.04 0.89 0.88 1ra3A1 PRO 55 HA 0.01 0.02 0.41 -0.51 4.44 4.37 1ra3A1 PRO 55 HB2 -0.00 0.02 -0.07 -0.04 2.28 2.18 1ra3A1 PRO 55 HB3 0.01 -0.01 0.09 -0.04 2.02 2.06 1ra3A1 PRO 55 HG2 0.01 -0.00 0.06 -0.04 2.03 2.06 1ra3A1 PRO 55 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 1ra3A1 PRO 55 HD2 0.03 0.06 0.17 -0.04 3.68 3.90 1ra3A1 PRO 55 HD3 0.03 0.36 0.33 -0.04 3.65 4.33 1ra3A1 GLY 56 H -0.01 0.12 0.17 -0.55 8.43 8.16 1ra3A1 GLY 56 HA2 -0.03 -0.01 0.35 -0.51 4.01 3.81 1ra3A1 GLY 56 HA3 -0.04 0.06 0.49 -0.51 4.01 4.02 1ra3A1 ARG 57 H -0.02 0.27 -0.19 -0.55 8.46 7.96 1ra3A1 ARG 57 HA -0.06 0.14 0.76 -0.75 4.34 4.43 1ra3A1 ARG 57 HB2 -0.03 0.04 -0.24 -0.04 1.90 1.62 1ra3A1 ARG 57 HB3 -0.06 0.01 -0.20 -0.04 1.80 1.51 1ra3A1 ARG 57 HG2 -0.12 0.34 -0.03 -0.04 1.67 1.82 1ra3A1 ARG 57 HG3 -0.10 -0.12 -0.27 -0.04 1.67 1.13 1ra3A1 ARG 57 HD2 -0.10 -0.09 -0.21 -0.04 3.22 2.78 1ra3A1 ARG 57 HD3 -0.20 -0.05 -0.49 -0.04 3.22 2.44 1ra3A1 LYS 58 H -0.06 0.31 -0.01 -0.55 8.42 8.11 1ra3A1 LYS 58 HA -0.04 0.07 0.72 -0.75 4.32 4.31 1ra3A1 LYS 58 HB2 -0.04 0.02 0.02 -0.04 1.87 1.82 1ra3A1 LYS 58 HB3 -0.06 -0.03 0.18 -0.04 1.79 1.84 1ra3A1 LYS 58 HG2 -0.07 -0.01 -0.20 -0.04 1.46 1.14 1ra3A1 LYS 58 HG3 -0.05 -0.02 0.01 -0.04 1.46 1.36 1ra3A1 LYS 58 HD2 -0.04 -0.03 -0.02 -0.04 1.69 1.57 1ra3A1 LYS 58 HD3 -0.04 0.04 0.00 -0.04 1.68 1.64 1ra3A1 LYS 58 HE2 -0.03 -0.01 -0.00 -0.04 2.99 2.91 1ra3A1 LYS 58 HE3 -0.04 0.18 -0.01 -0.04 2.99 3.08 1ra3A1 ASN 59 H -0.06 0.19 0.23 -0.55 8.53 8.34 1ra3A1 ASN 59 HA -0.08 0.23 0.80 -0.75 4.76 4.95 1ra3A1 ASN 59 HB2 -0.09 -0.04 0.19 -0.04 2.88 2.90 1ra3A1 ASN 59 HB3 -0.10 -0.04 0.00 -0.04 2.79 2.62 1ra3A1 ASN 59 HD21 0.03 0.44 0.07 -0.04 7.03 7.53 1ra3A1 ASN 59 HD22 -0.02 -0.01 -0.00 -0.04 7.74 7.66 1ra3A1 ILE 60 H -0.16 0.60 0.36 -0.55 8.25 8.51 1ra3A1 ILE 60 HA -0.28 0.29 0.95 -0.75 4.18 4.38 1ra3A1 ILE 60 HB -0.13 -0.02 0.15 -0.04 1.89 1.85 1ra3A1 ILE 60 HG12 -0.11 0.01 -0.18 -0.04 1.49 1.17 1ra3A1 ILE 60 HG13 -0.12 -0.12 -0.77 -0.04 1.21 0.16 1ra3A1 ILE 60 HG23 -0.09 -0.01 -0.15 -0.04 0.93 0.64 1ra3A1 ILE 60 HD13 -0.07 0.03 -0.22 -0.04 0.88 0.58 1ra3A1 ILE 61 H -0.58 0.81 0.36 -0.55 8.25 8.28 1ra3A1 ILE 61 HA -0.32 0.26 1.00 -0.75 4.18 4.36 1ra3A1 ILE 61 HB -1.74 -0.00 0.04 -0.04 1.89 0.14 1ra3A1 ILE 61 HG12 -1.95 -0.02 -0.15 -0.04 1.49 -0.68 1ra3A1 ILE 61 HG13 -0.53 0.00 -0.19 -0.04 1.21 0.46 1ra3A1 ILE 61 HG23 -0.58 0.00 -0.26 -0.04 0.93 0.05 1ra3A1 ILE 61 HD13 -0.75 -0.04 -0.47 -0.04 0.88 -0.42 1ra3A1 LEU 62 H -0.11 0.61 0.38 -0.55 8.37 8.70 1ra3A1 LEU 62 HA 0.00 0.20 0.76 -0.75 4.35 4.56 1ra3A1 LEU 62 HB2 0.02 -0.07 0.15 -0.04 1.64 1.70 1ra3A1 LEU 62 HB3 0.04 -0.04 -0.10 -0.04 1.64 1.50 1ra3A1 LEU 62 HG 0.04 0.07 -0.16 -0.04 1.64 1.55 1ra3A1 LEU 62 HD13 0.20 -0.00 -0.15 -0.04 0.93 0.93 1ra3A1 LEU 62 HD23 0.07 0.00 -0.37 -0.04 0.89 0.55 1ra3A1 SER 63 H 0.09 0.73 0.33 -0.55 8.46 9.07 1ra3A1 SER 63 HA 0.08 -0.05 0.58 -0.75 4.49 4.35 1ra3A1 SER 63 HB2 0.29 0.02 -0.05 -0.04 3.95 4.17 1ra3A1 SER 63 HB3 0.36 0.17 -0.08 -0.04 3.93 4.34 1ra3A1 SER 64 H 0.04 0.10 0.16 -0.55 8.46 8.21 1ra3A1 SER 64 HA 0.03 0.16 0.66 -0.75 4.49 4.59 1ra3A1 SER 64 HB2 0.02 0.04 0.12 -0.04 3.95 4.10 1ra3A1 SER 64 HB3 0.03 -0.03 0.10 -0.04 3.93 3.99 1ra3A1 GLN 65 H 0.02 -0.11 -0.14 -0.55 8.47 7.70 1ra3A1 GLN 65 HA -0.03 0.22 0.75 -0.75 4.36 4.55 1ra3A1 GLN 65 HB2 -0.04 -0.02 -0.03 -0.04 2.15 2.02 1ra3A1 GLN 65 HB3 -0.06 0.10 0.07 -0.04 2.02 2.09 1ra3A1 GLN 65 HG2 0.01 -0.22 -0.04 -0.04 2.40 2.10 1ra3A1 GLN 65 HG3 -0.01 0.02 -0.02 -0.04 2.39 2.35 1ra3A1 GLN 65 HE21 -0.02 0.01 -0.01 -0.04 6.97 6.91 1ra3A1 GLN 65 HE22 -0.03 0.02 0.01 -0.04 7.69 7.65 1ra3A1 PRO 66 HA -0.16 0.04 0.38 -0.51 4.44 4.19 1ra3A1 PRO 66 HB2 -0.19 0.08 -0.07 -0.04 2.28 2.05 1ra3A1 PRO 66 HB3 -0.14 0.03 0.07 -0.04 2.02 1.94 1ra3A1 PRO 66 HG2 -0.09 0.02 0.06 -0.04 2.03 1.98 1ra3A1 PRO 66 HG3 -0.07 0.05 0.06 -0.04 2.03 2.02 1ra3A1 PRO 66 HD2 -0.06 0.05 0.21 -0.04 3.68 3.84 1ra3A1 PRO 66 HD3 -0.06 0.20 0.08 -0.04 3.65 3.84 1ra3A1 GLY 67 H -0.46 0.09 0.12 -0.55 8.43 7.64 1ra3A1 GLY 67 HA2 -2.46 0.04 0.39 -0.51 4.01 1.46 1ra3A1 GLY 67 HA3 -2.25 0.03 0.28 -0.51 4.01 1.57 1ra3A1 THR 68 H -1.46 0.12 0.07 -0.55 8.28 6.47 1ra3A1 THR 68 HA -0.25 0.21 0.78 -0.75 4.39 4.37 1ra3A1 THR 68 HB -0.04 0.01 0.16 -0.04 4.32 4.40 1ra3A1 THR 68 HG23 -0.24 0.04 -0.15 -0.04 1.22 0.83 1ra3A1 ASP 69 H -0.08 0.22 -0.30 -0.55 8.40 7.69 1ra3A1 ASP 69 HA 0.16 0.10 0.58 -0.75 4.63 4.72 1ra3A1 ASP 69 HB2 0.50 0.13 -0.18 -0.04 2.71 3.13 1ra3A1 ASP 69 HB3 0.39 -0.03 0.03 -0.04 2.70 3.05 1ra3A1 ASP 70 H 0.09 0.19 0.05 -0.55 8.40 8.18 1ra3A1 ASP 70 HA 0.12 0.21 0.63 -0.75 4.63 4.83 1ra3A1 ASP 70 HB2 0.04 -0.02 0.07 -0.04 2.71 2.77 1ra3A1 ASP 70 HB3 0.04 0.06 0.11 -0.04 2.70 2.87 1ra3A1 ARG 71 H 0.13 -0.04 -0.37 -0.55 8.46 7.63 1ra3A1 ARG 71 HA 0.05 0.11 0.51 -0.75 4.34 4.26 1ra3A1 ARG 71 HB2 0.16 -0.05 0.03 -0.04 1.90 2.00 1ra3A1 ARG 71 HB3 0.09 0.04 0.03 -0.04 1.80 1.93 1ra3A1 ARG 71 HG2 0.07 0.05 0.01 -0.04 1.67 1.75 1ra3A1 ARG 71 HG3 0.10 -0.12 -0.00 -0.04 1.67 1.60 1ra3A1 ARG 71 HD2 0.09 0.04 0.02 -0.04 3.22 3.32 1ra3A1 ARG 71 HD3 0.08 -0.00 0.01 -0.04 3.22 3.26 1ra3A1 VAL 72 H 0.03 0.12 -0.31 -0.55 8.24 7.53 1ra3A1 VAL 72 HA -0.13 0.22 0.88 -0.75 4.13 4.34 1ra3A1 VAL 72 HB -0.52 0.11 0.04 -0.04 2.12 1.70 1ra3A1 VAL 72 HG13 -0.10 -0.03 -0.21 -0.04 0.97 0.59 1ra3A1 VAL 72 HG23 -1.04 -0.03 -0.18 -0.04 0.95 -0.34 1ra3A1 THR 73 H -0.29 0.64 0.32 -0.55 8.28 8.40 1ra3A1 THR 73 HA -0.02 0.12 0.84 -0.75 4.39 4.57 1ra3A1 THR 73 HB -0.15 0.07 0.23 -0.04 4.32 4.42 1ra3A1 THR 73 HG23 -0.04 -0.01 -0.15 -0.04 1.22 0.98 1ra3A1 TRP 74 H 0.24 0.19 0.20 -0.55 7.97 8.05 1ra3A1 TRP 74 HA -0.15 0.26 0.92 -0.75 4.62 4.91 1ra3A1 TRP 74 HB2 -0.10 -0.04 0.15 -0.04 3.23 3.21 1ra3A1 TRP 74 HB3 -0.11 0.07 0.02 -0.04 3.23 3.17 1ra3A1 TRP 74 HD1 -0.15 0.14 -0.04 -0.04 7.22 7.14 1ra3A1 TRP 74 HE1 -0.24 0.51 0.04 -0.04 10.20 10.48 1ra3A1 TRP 74 HE3 -0.16 0.10 -0.16 -0.04 7.59 7.33 1ra3A1 TRP 74 HZ2 -0.41 0.05 -0.12 -0.04 7.44 6.93 1ra3A1 TRP 74 HZ3 -0.15 -0.02 -0.12 -0.04 7.13 6.79 1ra3A1 TRP 74 HH2 -0.20 0.05 -0.08 -0.04 7.19 6.91 1ra3A1 VAL 75 H 0.04 0.59 0.40 -0.55 8.24 8.72 1ra3A1 VAL 75 HA 0.06 0.20 0.92 -0.75 4.13 4.56 1ra3A1 VAL 75 HB 0.03 -0.18 -0.06 -0.04 2.12 1.88 1ra3A1 VAL 75 HG13 0.00 0.05 -0.36 -0.04 0.97 0.61 1ra3A1 VAL 75 HG23 -0.01 0.00 -0.16 -0.04 0.95 0.74 1ra3A1 LYS 76 H 0.04 0.14 0.13 -0.55 8.42 8.17 1ra3A1 LYS 76 HA 0.05 0.36 1.08 -0.75 4.32 5.05 1ra3A1 LYS 76 HB2 0.02 -0.04 0.07 -0.04 1.87 1.89 1ra3A1 LYS 76 HB3 0.02 -0.00 0.22 -0.04 1.79 1.99 1ra3A1 LYS 76 HG2 0.04 0.29 -0.13 -0.04 1.46 1.62 1ra3A1 LYS 76 HG3 0.04 -0.10 -0.24 -0.04 1.46 1.12 1ra3A1 LYS 76 HD2 0.01 -0.04 -0.03 -0.04 1.69 1.58 1ra3A1 LYS 76 HD3 0.01 -0.00 0.01 -0.04 1.68 1.66 1ra3A1 LYS 76 HE2 -0.01 0.02 -0.09 -0.04 2.99 2.88 1ra3A1 LYS 76 HE3 0.00 0.07 -0.35 -0.04 2.99 2.67 1ra3A1 SER 77 H 0.03 0.21 -0.05 -0.55 8.46 8.11 1ra3A1 SER 77 HA 0.02 0.18 0.43 -0.75 4.49 4.36 1ra3A1 SER 77 HB2 -0.00 -0.04 0.16 -0.04 3.95 4.02 1ra3A1 SER 77 HB3 0.01 0.27 -0.15 -0.04 3.93 4.01 1ra3A1 VAL 78 H -0.03 0.24 0.13 -0.55 8.24 8.03 1ra3A1 VAL 78 HA 0.04 0.12 0.36 -0.75 4.13 3.89 1ra3A1 VAL 78 HB -0.13 -0.02 0.16 -0.04 2.12 2.09 1ra3A1 VAL 78 HG13 -0.43 0.05 -0.14 -0.04 0.97 0.42 1ra3A1 VAL 78 HG23 -0.25 0.02 0.01 -0.04 0.95 0.69 1ra3A1 ASP 79 H -0.03 0.13 -0.04 -0.55 8.40 7.92 1ra3A1 ASP 79 HA 0.01 0.14 0.34 -0.75 4.63 4.38 1ra3A1 ASP 79 HB2 -0.00 -0.02 0.00 -0.04 2.71 2.65 1ra3A1 ASP 79 HB3 0.01 0.07 0.04 -0.04 2.70 2.78 1ra3A1 GLU 80 H 0.02 0.05 -0.51 -0.55 8.60 7.61 1ra3A1 GLU 80 HA 0.02 0.13 0.48 -0.75 4.29 4.16 1ra3A1 GLU 80 HB2 0.03 -0.07 0.08 -0.04 2.09 2.08 1ra3A1 GLU 80 HB3 0.02 0.06 -0.12 -0.04 1.99 1.91 1ra3A1 GLU 80 HG2 0.01 0.09 0.02 -0.04 2.34 2.43 1ra3A1 GLU 80 HG3 0.01 -0.01 -0.04 -0.04 2.34 2.26 1ra3A1 ALA 81 H 0.06 0.46 -0.14 -0.55 8.40 8.23 1ra3A1 ALA 81 HA 0.02 0.03 0.35 -0.75 4.34 3.99 1ra3A1 ALA 81 HB3 0.16 0.03 0.04 -0.04 1.41 1.60 1ra3A1 ILE 82 H 0.10 0.38 -0.19 -0.55 8.25 8.00 1ra3A1 ILE 82 HA 0.08 0.10 0.35 -0.75 4.18 3.96 1ra3A1 ILE 82 HB 0.07 -0.00 0.12 -0.04 1.89 2.04 1ra3A1 ILE 82 HG12 0.22 0.05 -0.05 -0.04 1.49 1.67 1ra3A1 ILE 82 HG13 0.29 -0.02 -0.05 -0.04 1.21 1.39 1ra3A1 ILE 82 HG23 0.06 0.02 -0.14 -0.04 0.93 0.82 1ra3A1 ILE 82 HD13 0.10 -0.01 -0.08 -0.04 0.88 0.84 1ra3A1 ALA 83 H 0.03 0.51 -0.08 -0.55 8.40 8.32 1ra3A1 ALA 83 HA 0.02 0.06 0.39 -0.75 4.34 4.05 1ra3A1 ALA 83 HB3 0.01 -0.01 0.10 -0.04 1.41 1.46 1ra3A1 ALA 84 H 0.01 0.44 -0.52 -0.55 8.40 7.79 1ra3A1 ALA 84 HA -0.01 -0.01 0.39 -0.75 4.34 3.96 1ra3A1 ALA 84 HB3 -0.01 0.02 0.04 -0.04 1.41 1.42 1ra3A1 CYS 85 H 0.00 0.43 -0.50 -0.55 8.50 7.89 1ra3A1 CYS 85 HA -0.03 -0.01 0.50 -0.75 4.58 4.29 1ra3A1 CYS 85 HB2 0.00 0.18 0.12 -0.04 2.97 3.23 1ra3A1 CYS 85 HB3 -0.02 -0.03 0.01 -0.04 2.97 2.89 1ra3A1 GLY 86 H -0.00 0.29 -0.27 -0.55 8.43 7.90 1ra3A1 GLY 86 HA2 -0.00 -0.02 0.30 -0.51 4.01 3.77 1ra3A1 GLY 86 HA3 -0.01 0.09 0.41 -0.51 4.01 3.99 1ra3A1 ASP 87 H -0.01 0.09 0.10 -0.55 8.40 8.03 1ra3A1 ASP 87 HA 0.00 0.11 0.64 -0.75 4.63 4.63 1ra3A1 ASP 87 HB2 -0.00 -0.07 0.10 -0.04 2.71 2.70 1ra3A1 ASP 87 HB3 -0.00 -0.01 0.23 -0.04 2.70 2.87 1ra3A1 VAL 88 H -0.00 0.34 0.07 -0.55 8.24 8.10 1ra3A1 VAL 88 HA -0.01 0.17 0.94 -0.75 4.13 4.47 1ra3A1 VAL 88 HB -0.03 -0.00 0.11 -0.04 2.12 2.16 1ra3A1 VAL 88 HG13 -0.02 -0.02 -0.21 -0.04 0.97 0.68 1ra3A1 VAL 88 HG23 -0.02 0.02 -0.22 -0.04 0.95 0.69 1ra3A1 PRO 89 HA -0.00 0.08 0.53 -0.51 4.44 4.54 1ra3A1 PRO 89 HB2 -0.02 0.05 0.05 -0.04 2.28 2.32 1ra3A1 PRO 89 HB3 -0.01 -0.03 0.11 -0.04 2.02 2.05 1ra3A1 PRO 89 HG2 -0.02 0.03 0.10 -0.04 2.03 2.10 1ra3A1 PRO 89 HG3 -0.01 -0.02 0.07 -0.04 2.03 2.03 1ra3A1 PRO 89 HD2 -0.03 0.15 0.25 -0.04 3.68 4.01 1ra3A1 PRO 89 HD3 -0.02 0.11 0.24 -0.04 3.65 3.94 1ra3A1 GLU 90 H -0.03 0.15 -0.05 -0.55 8.60 8.13 1ra3A1 GLU 90 HA 0.01 0.53 0.89 -0.75 4.29 4.97 1ra3A1 GLU 90 HB2 -0.00 -0.05 -0.36 -0.04 2.09 1.63 1ra3A1 GLU 90 HB3 -0.04 -0.03 -0.01 -0.04 1.99 1.87 1ra3A1 GLU 90 HG2 -0.00 0.02 -0.24 -0.04 2.34 2.08 1ra3A1 GLU 90 HG3 0.05 0.02 -0.06 -0.04 2.34 2.31 1ra3A1 ILE 91 H 0.00 0.74 0.42 -0.55 8.25 8.86 1ra3A1 ILE 91 HA -0.06 0.21 0.92 -0.75 4.18 4.49 1ra3A1 ILE 91 HB 0.00 -0.05 0.12 -0.04 1.89 1.91 1ra3A1 ILE 91 HG12 -0.03 0.02 -0.06 -0.04 1.49 1.39 1ra3A1 ILE 91 HG13 -0.01 0.04 -0.30 -0.04 1.21 0.90 1ra3A1 ILE 91 HG23 -0.08 -0.04 -0.21 -0.04 0.93 0.56 1ra3A1 ILE 91 HD13 0.02 -0.01 -0.07 -0.04 0.88 0.78 1ra3A1 MET 92 H -0.11 0.73 0.33 -0.55 8.47 8.88 1ra3A1 MET 92 HA -0.08 0.23 1.01 -0.75 4.52 4.92 1ra3A1 MET 92 HB2 -0.16 -0.02 0.15 -0.04 2.15 2.08 1ra3A1 MET 92 HB3 -0.19 -0.07 -0.10 -0.04 2.03 1.63 1ra3A1 MET 92 HG2 -0.17 0.06 -0.11 -0.04 2.63 2.37 1ra3A1 MET 92 HG3 -0.28 0.08 -0.03 -0.04 2.56 2.28 1ra3A1 MET 92 HE3 -0.70 -0.02 -0.22 -0.04 2.10 1.11 1ra3A1 VAL 93 H -0.03 0.79 0.46 -0.55 8.24 8.91 1ra3A1 VAL 93 HA -0.18 0.15 0.96 -0.75 4.13 4.31 1ra3A1 VAL 93 HB 0.01 0.01 0.24 -0.04 2.12 2.34 1ra3A1 VAL 93 HG13 -0.17 -0.04 -0.12 -0.04 0.97 0.60 1ra3A1 VAL 93 HG23 -0.50 0.03 -0.10 -0.04 0.95 0.34 1ra3A1 ILE 94 H -0.04 0.57 0.31 -0.55 8.25 8.54 1ra3A1 ILE 94 HA 0.23 0.34 1.16 -0.75 4.18 5.16 1ra3A1 ILE 94 HB 0.31 -0.02 0.15 -0.04 1.89 2.29 1ra3A1 ILE 94 HG12 0.02 0.13 -0.12 -0.04 1.49 1.48 1ra3A1 ILE 94 HG13 0.04 -0.10 -0.17 -0.04 1.21 0.94 1ra3A1 ILE 94 HG23 0.09 0.04 -0.19 -0.04 0.93 0.83 1ra3A1 ILE 94 HD13 0.16 -0.01 -0.11 -0.04 0.88 0.89 1ra3A1 GLY 95 H -0.26 0.12 -0.01 -0.55 8.43 7.73 1ra3A1 GLY 95 HA2 -1.52 0.04 0.34 -0.51 4.01 2.36 1ra3A1 GLY 95 HA3 -0.28 0.28 1.05 -0.51 4.01 4.54 1ra3A1 GLY 96 H -0.09 -0.10 0.15 -0.55 8.43 7.85 1ra3A1 GLY 96 HA2 -0.25 0.28 0.39 -0.51 4.01 3.92 1ra3A1 GLY 96 HA3 -0.05 0.06 0.37 -0.51 4.01 3.87 1ra3A1 GLY 97 H 0.04 0.19 0.09 -0.55 8.43 8.22 1ra3A1 GLY 97 HA2 0.23 0.20 0.31 -0.51 4.01 4.24 1ra3A1 GLY 97 HA3 0.11 0.08 0.34 -0.51 4.01 4.03 1ra3A1 ARG 98 H 0.05 0.05 -0.06 -0.55 8.46 7.93 1ra3A1 ARG 98 HA 0.06 0.16 0.39 -0.75 4.34 4.19 1ra3A1 ARG 98 HB2 0.06 -0.12 0.04 -0.04 1.90 1.83 1ra3A1 ARG 98 HB3 0.05 0.07 -0.04 -0.04 1.80 1.85 1ra3A1 ARG 98 HG2 0.05 0.08 0.04 -0.04 1.67 1.80 1ra3A1 ARG 98 HG3 0.06 -0.05 0.05 -0.04 1.67 1.69 1ra3A1 ARG 98 HD2 0.06 0.05 0.01 -0.04 3.22 3.30 1ra3A1 ARG 98 HD3 0.09 -0.07 0.01 -0.04 3.22 3.21 1ra3A1 VAL 99 H -0.01 -0.06 -0.40 -0.55 8.24 7.22 1ra3A1 VAL 99 HA 0.15 0.07 0.39 -0.75 4.13 4.00 1ra3A1 VAL 99 HB -0.17 0.01 -0.39 -0.04 2.12 1.53 1ra3A1 VAL 99 HG13 0.08 0.04 -0.21 -0.04 0.97 0.84 1ra3A1 VAL 99 HG23 0.03 -0.03 -0.04 -0.04 0.95 0.87 1ra3A1 TYR 100 H -0.13 0.65 -0.03 -0.55 8.29 8.23 1ra3A1 TYR 100 HA 0.08 0.03 0.29 -0.75 4.56 4.20 1ra3A1 TYR 100 HB2 -0.08 0.08 0.12 -0.04 3.06 3.13 1ra3A1 TYR 100 HB3 -0.36 0.03 -0.01 -0.04 2.98 2.59 1ra3A1 TYR 100 HD2 0.11 -0.02 -0.14 -0.04 7.15 7.05 1ra3A1 TYR 100 HE2 0.17 0.13 -0.11 -0.04 6.85 7.00 1ra3A1 GLU 101 H 0.11 0.45 -0.30 -0.55 8.60 8.31 1ra3A1 GLU 101 HA 0.03 0.03 0.44 -0.75 4.29 4.04 1ra3A1 GLU 101 HB2 0.04 -0.02 0.11 -0.04 2.09 2.18 1ra3A1 GLU 101 HB3 0.05 0.05 0.17 -0.04 1.99 2.23 1ra3A1 GLU 101 HG2 0.03 0.02 -0.17 -0.04 2.34 2.18 1ra3A1 GLU 101 HG3 0.03 0.00 0.06 -0.04 2.34 2.39 1ra3A1 GLN 102 H 0.09 0.35 -0.23 -0.55 8.47 8.13 1ra3A1 GLN 102 HA -0.03 0.12 0.59 -0.75 4.36 4.28 1ra3A1 GLN 102 HB2 -0.12 0.02 0.07 -0.04 2.15 2.08 1ra3A1 GLN 102 HB3 -0.22 -0.07 0.06 -0.04 2.02 1.74 1ra3A1 GLN 102 HG2 -0.04 -0.02 0.00 -0.04 2.40 2.31 1ra3A1 GLN 102 HG3 0.01 0.10 0.04 -0.04 2.39 2.50 1ra3A1 GLN 102 HE21 0.04 -0.12 -0.12 -0.04 6.97 6.72 1ra3A1 GLN 102 HE22 0.05 0.28 -0.19 -0.04 7.69 7.79 1ra3A1 PHE 103 H 0.28 0.40 -0.13 -0.55 8.34 8.33 1ra3A1 PHE 103 HA 0.06 0.15 0.79 -0.75 4.62 4.86 1ra3A1 PHE 103 HB2 0.10 0.02 0.01 -0.04 3.15 3.24 1ra3A1 PHE 103 HB3 0.10 0.01 -0.11 -0.04 3.06 3.02 1ra3A1 PHE 103 HD2 0.04 0.13 -0.07 -0.04 7.28 7.34 1ra3A1 PHE 103 HE2 0.01 -0.03 -0.10 -0.04 7.38 7.21 1ra3A1 PHE 103 HZ 0.00 -0.03 -0.07 -0.04 7.32 7.18 1ra3A1 LEU 104 H 0.17 0.68 0.01 -0.55 8.37 8.68 1ra3A1 LEU 104 HA 0.20 -0.03 0.34 -0.75 4.35 4.10 1ra3A1 LEU 104 HB2 0.01 0.01 0.08 -0.04 1.64 1.70 1ra3A1 LEU 104 HB3 0.09 0.09 0.07 -0.04 1.64 1.84 1ra3A1 LEU 104 HG 0.25 0.02 -0.26 -0.04 1.64 1.61 1ra3A1 LEU 104 HD13 0.13 -0.02 -0.07 -0.04 0.93 0.93 1ra3A1 LEU 104 HD23 0.09 -0.02 -0.14 -0.04 0.89 0.77 1ra3A1 PRO 105 HA 0.12 0.04 0.34 -0.51 4.44 4.42 1ra3A1 PRO 105 HB2 0.04 0.02 -0.08 -0.04 2.28 2.21 1ra3A1 PRO 105 HB3 0.05 -0.04 0.09 -0.04 2.02 2.09 1ra3A1 PRO 105 HG2 0.02 0.09 -0.02 -0.04 2.03 2.08 1ra3A1 PRO 105 HG3 0.05 -0.03 0.04 -0.04 2.03 2.05 1ra3A1 PRO 105 HD2 0.07 0.03 -0.73 -0.04 3.68 3.01 1ra3A1 PRO 105 HD3 0.08 0.11 0.02 -0.04 3.65 3.82 1ra3A1 LYS 106 H 0.14 0.71 -0.49 -0.55 8.42 8.22 1ra3A1 LYS 106 HA 0.08 0.18 1.02 -0.75 4.32 4.84 1ra3A1 LYS 106 HB2 0.19 0.09 -0.00 -0.04 1.87 2.10 1ra3A1 LYS 106 HB3 0.11 -0.08 0.12 -0.04 1.79 1.90 1ra3A1 LYS 106 HG2 0.02 -0.03 -0.07 -0.04 1.46 1.35 1ra3A1 LYS 106 HG3 0.01 0.04 -0.07 -0.04 1.46 1.39 1ra3A1 LYS 106 HD2 -0.13 -0.05 -0.02 -0.04 1.69 1.44 1ra3A1 LYS 106 HD3 0.07 -0.00 -0.02 -0.04 1.68 1.69 1ra3A1 LYS 106 HE2 0.03 -0.08 -0.04 -0.04 2.99 2.86 1ra3A1 LYS 106 HE3 0.06 0.05 0.00 -0.04 2.99 3.06 1ra3A1 ALA 107 H 0.23 0.47 -0.00 -0.55 8.40 8.55 1ra3A1 ALA 107 HA 0.20 0.14 0.74 -0.75 4.34 4.66 1ra3A1 ALA 107 HB3 0.29 -0.01 0.03 -0.04 1.41 1.68 1ra3A1 GLN 108 H 0.18 0.67 0.48 -0.55 8.47 9.25 1ra3A1 GLN 108 HA 0.11 0.23 1.07 -0.75 4.36 5.02 1ra3A1 GLN 108 HB2 0.11 0.03 0.11 -0.04 2.15 2.35 1ra3A1 GLN 108 HB3 0.07 -0.05 0.18 -0.04 2.02 2.17 1ra3A1 GLN 108 HG2 0.09 0.06 0.01 -0.04 2.40 2.52 1ra3A1 GLN 108 HG3 0.06 -0.01 0.09 -0.04 2.39 2.49 1ra3A1 GLN 108 HE21 0.01 -0.05 0.01 -0.04 6.97 6.89 1ra3A1 GLN 108 HE22 0.03 0.00 0.03 -0.04 7.69 7.71 1ra3A1 LYS 109 H 0.26 0.28 0.31 -0.55 8.42 8.71 1ra3A1 LYS 109 HA 0.30 0.30 0.97 -0.75 4.32 5.13 1ra3A1 LYS 109 HB2 0.11 0.00 -0.20 -0.04 1.87 1.74 1ra3A1 LYS 109 HB3 0.16 -0.04 0.08 -0.04 1.79 1.94 1ra3A1 LYS 109 HG2 -0.31 -0.05 -0.18 -0.04 1.46 0.88 1ra3A1 LYS 109 HG3 -0.12 0.11 0.05 -0.04 1.46 1.46 1ra3A1 LYS 109 HD2 0.00 -0.00 -0.07 -0.04 1.69 1.58 1ra3A1 LYS 109 HD3 0.07 0.03 -0.10 -0.04 1.68 1.64 1ra3A1 LYS 109 HE2 -0.71 -0.02 -0.10 -0.04 2.99 2.12 1ra3A1 LYS 109 HE3 -0.17 -0.04 -0.09 -0.04 2.99 2.65 1ra3A1 LEU 110 H -0.05 0.72 0.37 -0.55 8.37 8.86 1ra3A1 LEU 110 HA -0.02 0.22 1.11 -0.75 4.35 4.91 1ra3A1 LEU 110 HB2 -0.47 -0.10 0.08 -0.04 1.64 1.10 1ra3A1 LEU 110 HB3 -0.40 0.00 -0.08 -0.04 1.64 1.12 1ra3A1 LEU 110 HG -1.29 0.01 -0.30 -0.04 1.64 0.02 1ra3A1 LEU 110 HD13 -1.32 -0.01 -0.16 -0.04 0.93 -0.60 1ra3A1 LEU 110 HD23 -0.15 0.03 -0.08 -0.04 0.89 0.65 1ra3A1 TYR 111 H 0.21 0.73 0.36 -0.55 8.29 9.04 1ra3A1 TYR 111 HA 0.15 0.22 1.15 -0.75 4.56 5.32 1ra3A1 TYR 111 HB2 0.04 -0.06 0.22 -0.04 3.06 3.22 1ra3A1 TYR 111 HB3 0.25 -0.01 0.02 -0.04 2.98 3.20 1ra3A1 TYR 111 HD2 -0.18 0.02 -0.13 -0.04 7.15 6.82 1ra3A1 TYR 111 HE2 -0.17 0.00 -0.12 -0.04 6.85 6.52 1ra3A1 LEU 112 H 0.11 0.74 0.32 -0.55 8.37 8.99 1ra3A1 LEU 112 HA -0.07 0.35 1.35 -0.75 4.35 5.22 1ra3A1 LEU 112 HB2 -0.36 -0.06 -0.05 -0.04 1.64 1.13 1ra3A1 LEU 112 HB3 -0.57 -0.00 -0.06 -0.04 1.64 0.97 1ra3A1 LEU 112 HG -0.27 0.02 -0.26 -0.04 1.64 1.10 1ra3A1 LEU 112 HD13 -0.50 -0.01 -0.15 -0.04 0.93 0.24 1ra3A1 LEU 112 HD23 -0.64 0.03 -0.29 -0.04 0.89 -0.05 1ra3A1 THR 113 H -0.14 0.58 0.41 -0.55 8.28 8.58 1ra3A1 THR 113 HA -0.06 0.26 1.09 -0.75 4.39 4.92 1ra3A1 THR 113 HB -0.08 -0.12 0.24 -0.04 4.32 4.32 1ra3A1 THR 113 HG23 -0.22 -0.02 -0.22 -0.04 1.22 0.72 1ra3A1 HIS 114 H -0.02 0.64 0.28 -0.55 8.41 8.76 1ra3A1 HIS 114 HA -0.08 0.24 0.85 -0.75 4.63 4.88 1ra3A1 HIS 114 HB2 -0.05 -0.08 0.19 -0.04 3.26 3.29 1ra3A1 HIS 114 HB3 -0.03 0.01 -0.02 -0.04 3.20 3.11 1ra3A1 HIS 114 HD2 -0.03 0.08 -0.08 -0.04 6.97 6.90 1ra3A1 HIS 114 HE1 0.07 0.00 -0.10 -0.04 7.75 7.68 1ra3A1 ILE 115 H -0.08 0.80 0.41 -0.55 8.25 8.83 1ra3A1 ILE 115 HA -0.11 0.17 0.94 -0.75 4.18 4.42 1ra3A1 ILE 115 HB -0.39 -0.03 -0.03 -0.04 1.89 1.41 1ra3A1 ILE 115 HG12 -0.49 -0.03 -0.24 -0.04 1.49 0.68 1ra3A1 ILE 115 HG13 -0.33 0.06 -0.36 -0.04 1.21 0.54 1ra3A1 ILE 115 HG23 -0.59 -0.01 -0.28 -0.04 0.93 0.01 1ra3A1 ILE 115 HD13 -1.08 -0.02 -0.22 -0.04 0.88 -0.47 1ra3A1 ASP 116 H 0.01 0.75 0.23 -0.55 8.40 8.85 1ra3A1 ASP 116 HA 0.05 0.09 0.59 -0.75 4.63 4.60 1ra3A1 ASP 116 HB2 0.10 -0.07 0.29 -0.04 2.71 2.98 1ra3A1 ASP 116 HB3 0.08 -0.01 0.14 -0.04 2.70 2.87 1ra3A1 ALA 117 H 0.03 0.51 0.12 -0.55 8.40 8.51 1ra3A1 ALA 117 HA 0.15 0.15 0.70 -0.75 4.34 4.58 1ra3A1 ALA 117 HB3 -0.12 0.02 -0.16 -0.04 1.41 1.12 1ra3A1 GLU 118 H 0.11 0.26 0.11 -0.55 8.60 8.53 1ra3A1 GLU 118 HA 0.08 0.12 0.88 -0.75 4.29 4.61 1ra3A1 GLU 118 HB2 0.06 -0.01 0.06 -0.04 2.09 2.16 1ra3A1 GLU 118 HB3 0.07 0.01 0.17 -0.04 1.99 2.20 1ra3A1 GLU 118 HG2 0.05 0.03 -0.22 -0.04 2.34 2.17 1ra3A1 GLU 118 HG3 0.06 0.01 0.02 -0.04 2.34 2.39 1ra3A1 VAL 119 H 0.08 0.27 0.11 -0.55 8.24 8.15 1ra3A1 VAL 119 HA 0.03 0.22 0.93 -0.75 4.13 4.55 1ra3A1 VAL 119 HB -0.06 0.04 0.04 -0.04 2.12 2.10 1ra3A1 VAL 119 HG13 0.05 -0.01 -0.28 -0.04 0.97 0.69 1ra3A1 VAL 119 HG23 0.03 -0.01 -0.22 -0.04 0.95 0.71 1ra3A1 GLU 120 H -0.01 0.15 0.12 -0.55 8.60 8.31 1ra3A1 GLU 120 HA 0.02 0.14 0.72 -0.75 4.29 4.41 1ra3A1 GLU 120 HB2 -0.01 -0.03 0.17 -0.04 2.09 2.18 1ra3A1 GLU 120 HB3 -0.00 0.01 0.03 -0.04 1.99 1.99 1ra3A1 GLU 120 HG2 0.02 -0.02 -0.05 -0.04 2.34 2.24 1ra3A1 GLU 120 HG3 0.01 0.01 0.02 -0.04 2.34 2.33 1ra3A1 GLY 121 H 0.01 0.32 0.24 -0.55 8.43 8.44 1ra3A1 GLY 121 HA2 -0.06 0.09 0.77 -0.51 4.01 4.30 1ra3A1 GLY 121 HA3 -0.09 0.07 0.31 -0.51 4.01 3.79 1ra3A1 ASP 122 H -0.06 0.20 0.37 -0.55 8.40 8.35 1ra3A1 ASP 122 HA 0.04 0.29 1.11 -0.75 4.63 5.31 1ra3A1 ASP 122 HB2 0.01 0.02 0.15 -0.04 2.71 2.85 1ra3A1 ASP 122 HB3 -0.00 -0.00 -0.00 -0.04 2.70 2.65 1ra3A1 THR 123 H -0.14 0.35 0.11 -0.55 8.28 8.05 1ra3A1 THR 123 HA 0.06 0.19 0.91 -0.75 4.39 4.79 1ra3A1 THR 123 HB -0.00 -0.06 0.03 -0.04 4.32 4.24 1ra3A1 THR 123 HG23 0.07 -0.00 0.02 -0.04 1.22 1.27 1ra3A1 HIS 124 H 0.20 0.20 0.15 -0.55 8.41 8.41 1ra3A1 HIS 124 HA 0.15 0.23 1.05 -0.75 4.63 5.30 1ra3A1 HIS 124 HB2 0.08 -0.08 -0.06 -0.04 3.26 3.17 1ra3A1 HIS 124 HB3 0.12 0.22 -0.03 -0.04 3.20 3.47 1ra3A1 HIS 124 HD2 0.08 0.36 -0.10 -0.04 6.97 7.27 1ra3A1 HIS 124 HE1 0.04 0.04 -0.12 -0.04 7.75 7.66 1ra3A1 PHE 125 H 0.36 0.65 0.27 -0.55 8.34 9.07 1ra3A1 PHE 125 HA 0.13 -0.00 0.51 -0.75 4.62 4.50 1ra3A1 PHE 125 HB2 0.02 -0.02 0.02 -0.04 3.15 3.12 1ra3A1 PHE 125 HB3 0.09 -0.01 0.01 -0.04 3.06 3.11 1ra3A1 PHE 125 HD2 -0.22 0.05 -0.14 -0.04 7.28 6.93 1ra3A1 PHE 125 HE2 -0.67 -0.01 -0.16 -0.04 7.38 6.50 1ra3A1 PHE 125 HZ -0.35 0.00 -0.12 -0.04 7.32 6.81 1ra3A1 PRO 126 HA 0.03 0.06 0.35 -0.51 4.44 4.37 1ra3A1 PRO 126 HB2 -0.05 0.14 -0.20 -0.04 2.28 2.12 1ra3A1 PRO 126 HB3 -0.03 0.01 0.05 -0.04 2.02 2.00 1ra3A1 PRO 126 HG2 -0.54 0.07 -0.10 -0.04 2.03 1.42 1ra3A1 PRO 126 HG3 -0.17 0.00 -0.20 -0.04 2.03 1.62 1ra3A1 PRO 126 HD2 -2.26 0.08 0.11 -0.04 3.68 1.57 1ra3A1 PRO 126 HD3 -0.30 0.11 0.17 -0.04 3.65 3.59 1ra3A1 ASP 127 H 0.07 0.06 0.11 -0.55 8.40 8.10 1ra3A1 ASP 127 HA 0.09 0.04 0.39 -0.75 4.63 4.39 1ra3A1 ASP 127 HB2 0.04 -0.03 0.13 -0.04 2.71 2.81 1ra3A1 ASP 127 HB3 0.06 -0.01 -0.02 -0.04 2.70 2.69 1ra3A1 TYR 128 H -0.25 0.21 0.19 -0.55 8.29 7.89 1ra3A1 TYR 128 HA 0.19 0.22 0.88 -0.75 4.56 5.09 1ra3A1 TYR 128 HB2 0.21 0.00 -0.07 -0.04 3.06 3.17 1ra3A1 TYR 128 HB3 0.14 0.08 -0.24 -0.04 2.98 2.92 1ra3A1 TYR 128 HD2 0.12 0.15 -0.28 -0.04 7.15 7.09 1ra3A1 TYR 128 HE2 0.00 -0.01 -0.13 -0.04 6.85 6.67 1ra3A1 GLU 129 H 0.42 0.22 0.06 -0.55 8.60 8.75 1ra3A1 GLU 129 HA 0.07 0.20 0.75 -0.75 4.29 4.56 1ra3A1 GLU 129 HB2 0.15 0.05 0.04 -0.04 2.09 2.29 1ra3A1 GLU 129 HB3 0.19 -0.02 0.08 -0.04 1.99 2.20 1ra3A1 GLU 129 HG2 0.07 0.05 -0.04 -0.04 2.34 2.38 1ra3A1 GLU 129 HG3 0.09 -0.15 -0.07 -0.04 2.34 2.16 1ra3A1 PRO 130 HA 0.37 0.08 0.35 -0.51 4.44 4.73 1ra3A1 PRO 130 HB2 0.09 0.01 0.06 -0.04 2.28 2.40 1ra3A1 PRO 130 HB3 0.13 0.05 0.07 -0.04 2.02 2.22 1ra3A1 PRO 130 HG2 0.00 0.03 0.08 -0.04 2.03 2.10 1ra3A1 PRO 130 HG3 0.01 0.05 0.03 -0.04 2.03 2.08 1ra3A1 PRO 130 HD2 0.01 0.07 0.25 -0.04 3.68 3.97 1ra3A1 PRO 130 HD3 -0.13 0.40 0.18 -0.04 3.65 4.07 1ra3A1 ASP 131 H 0.12 0.08 -0.23 -0.55 8.40 7.82 1ra3A1 ASP 131 HA 0.10 0.19 0.47 -0.75 4.63 4.63 1ra3A1 ASP 131 HB2 0.06 -0.03 0.02 -0.04 2.71 2.72 1ra3A1 ASP 131 HB3 0.04 0.04 0.14 -0.04 2.70 2.88 1ra3A1 ASP 132 H 0.27 0.53 -0.49 -0.55 8.40 8.16 1ra3A1 ASP 132 HA -0.09 0.19 0.89 -0.75 4.63 4.87 1ra3A1 ASP 132 HB2 -0.05 0.05 0.05 -0.04 2.71 2.71 1ra3A1 ASP 132 HB3 -0.40 0.02 0.13 -0.04 2.70 2.41 1ra3A1 TRP 133 H 0.30 0.45 -0.10 -0.55 7.97 8.08 1ra3A1 TRP 133 HA 0.05 0.24 1.03 -0.75 4.62 5.19 1ra3A1 TRP 133 HB2 0.11 -0.01 -0.05 -0.04 3.23 3.24 1ra3A1 TRP 133 HB3 0.05 -0.07 -0.16 -0.04 3.23 3.01 1ra3A1 TRP 133 HD1 0.21 0.20 -0.14 -0.04 7.22 7.45 1ra3A1 TRP 133 HE1 0.18 -0.08 -0.11 -0.04 10.20 10.14 1ra3A1 TRP 133 HE3 0.02 -0.08 -0.79 -0.04 7.59 6.70 1ra3A1 TRP 133 HZ2 0.08 0.01 -0.13 -0.04 7.44 7.36 1ra3A1 TRP 133 HZ3 0.03 0.01 -0.67 -0.04 7.13 6.46 1ra3A1 TRP 133 HH2 0.06 0.15 -0.31 -0.04 7.19 7.05 1ra3A1 GLU 134 H 0.23 0.76 0.30 -0.55 8.60 9.34 1ra3A1 GLU 134 HA 0.12 0.11 0.78 -0.75 4.29 4.55 1ra3A1 GLU 134 HB2 0.06 0.01 -0.03 -0.04 2.09 2.10 1ra3A1 GLU 134 HB3 0.09 0.01 0.14 -0.04 1.99 2.19 1ra3A1 GLU 134 HG2 0.07 0.05 -0.26 -0.04 2.34 2.17 1ra3A1 GLU 134 HG3 0.06 -0.01 -0.01 -0.04 2.34 2.34 1ra3A1 SER 135 H 0.11 0.16 0.10 -0.55 8.46 8.29 1ra3A1 SER 135 HA 0.12 0.12 0.65 -0.75 4.49 4.61 1ra3A1 SER 135 HB2 0.09 -0.01 0.07 -0.04 3.95 4.05 1ra3A1 SER 135 HB3 0.06 -0.02 0.17 -0.04 3.93 4.10 1ra3A1 VAL 136 H 0.12 0.69 0.52 -0.55 8.24 9.02 1ra3A1 VAL 136 HA 0.09 0.19 0.98 -0.75 4.13 4.64 1ra3A1 VAL 136 HB 0.10 -0.04 0.09 -0.04 2.12 2.23 1ra3A1 VAL 136 HG13 0.08 0.04 -0.04 -0.04 0.97 1.00 1ra3A1 VAL 136 HG23 0.10 0.03 -0.11 -0.04 0.95 0.92 1ra3A1 PHE 137 H 0.20 0.33 0.26 -0.55 8.34 8.58 1ra3A1 PHE 137 HA 0.06 0.13 0.70 -0.75 4.62 4.76 1ra3A1 PHE 137 HB2 0.08 0.12 -0.09 -0.04 3.15 3.23 1ra3A1 PHE 137 HB3 0.10 -0.08 0.04 -0.04 3.06 3.08 1ra3A1 PHE 137 HD2 0.15 -0.05 -0.19 -0.04 7.28 7.15 1ra3A1 PHE 137 HE2 0.10 -0.02 -0.13 -0.04 7.38 7.29 1ra3A1 PHE 137 HZ 0.23 -0.02 -0.10 -0.04 7.32 7.39 1ra3A1 SER 138 H -0.84 0.29 0.18 -0.55 8.46 7.54 1ra3A1 SER 138 HA -0.23 0.40 0.72 -0.75 4.49 4.63 1ra3A1 SER 138 HB2 -0.08 -0.05 0.07 -0.04 3.95 3.84 1ra3A1 SER 138 HB3 -0.04 0.09 0.14 -0.04 3.93 4.08 1ra3A1 GLU 139 H -0.14 0.48 0.21 -0.55 8.60 8.60 1ra3A1 GLU 139 HA -0.18 0.03 0.70 -0.75 4.29 4.08 1ra3A1 GLU 139 HB2 -0.34 0.13 -0.23 -0.04 2.09 1.60 1ra3A1 GLU 139 HB3 0.09 -0.03 0.05 -0.04 1.99 2.06 1ra3A1 GLU 139 HG2 0.06 -0.01 -0.24 -0.04 2.34 2.11 1ra3A1 GLU 139 HG3 -0.10 0.03 0.03 -0.04 2.34 2.27 1ra3A1 PHE 140 H -0.06 0.16 0.16 -0.55 8.34 8.05 1ra3A1 PHE 140 HA -0.28 0.15 0.89 -0.75 4.62 4.62 1ra3A1 PHE 140 HB2 -0.19 -0.02 0.05 -0.04 3.15 2.95 1ra3A1 PHE 140 HB3 -0.22 -0.00 0.11 -0.04 3.06 2.91 1ra3A1 PHE 140 HD2 -0.20 -0.02 -0.19 -0.04 7.28 6.82 1ra3A1 PHE 140 HE2 -0.14 -0.04 -0.14 -0.04 7.38 7.02 1ra3A1 PHE 140 HZ -0.12 -0.06 -0.08 -0.04 7.32 7.01 1ra3A1 HIS 141 H -1.50 0.67 0.46 -0.55 8.41 7.49 1ra3A1 HIS 141 HA -0.70 0.10 0.91 -0.75 4.63 4.19 1ra3A1 HIS 141 HB2 -2.35 -0.02 0.12 -0.04 3.26 0.97 1ra3A1 HIS 141 HB3 -0.87 0.05 0.05 -0.04 3.20 2.39 1ra3A1 HIS 141 HD2 -0.65 0.18 -0.12 -0.04 6.97 6.33 1ra3A1 HIS 141 HE1 0.06 -0.01 -0.05 -0.04 7.75 7.70 1ra3A1 ASP 142 H -0.37 0.15 0.17 -0.55 8.40 7.80 1ra3A1 ASP 142 HA -0.28 0.06 0.71 -0.75 4.63 4.37 1ra3A1 ASP 142 HB2 -0.06 0.04 0.05 -0.04 2.71 2.69 1ra3A1 ASP 142 HB3 -0.02 0.01 0.15 -0.04 2.70 2.81 1ra3A1 ALA 143 H -0.04 0.05 0.08 -0.55 8.40 7.95 1ra3A1 ALA 143 HA 0.05 0.15 0.35 -0.75 4.34 4.13 1ra3A1 ALA 143 HB3 -0.01 0.00 -0.12 -0.04 1.41 1.24 1ra3A1 ASP 144 H 0.04 0.35 0.32 -0.55 8.40 8.56 1ra3A1 ASP 144 HA 0.01 0.20 0.70 -0.75 4.63 4.78 1ra3A1 ASP 144 HB2 0.02 -0.10 0.20 -0.04 2.71 2.79 1ra3A1 ASP 144 HB3 0.02 0.18 -0.22 -0.04 2.70 2.64 1ra3A1 ALA 145 H 0.02 0.18 0.15 -0.55 8.40 8.19 1ra3A1 ALA 145 HA 0.01 0.15 0.42 -0.75 4.34 4.17 1ra3A1 ALA 145 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 1ra3A1 GLN 146 H 0.03 -0.13 -0.44 -0.55 8.47 7.39 1ra3A1 GLN 146 HA 0.02 0.30 1.01 -0.75 4.36 4.93 1ra3A1 GLN 146 HB2 0.03 -0.06 0.01 -0.04 2.15 2.09 1ra3A1 GLN 146 HB3 0.02 -0.03 -0.05 -0.04 2.02 1.92 1ra3A1 GLN 146 HG2 0.02 0.10 -0.05 -0.04 2.40 2.43 1ra3A1 GLN 146 HG3 0.02 -0.09 -0.27 -0.04 2.39 2.02 1ra3A1 GLN 146 HE21 0.02 0.02 -0.03 -0.04 6.97 6.94 1ra3A1 GLN 146 HE22 0.02 0.03 -0.04 -0.04 7.69 7.65 1ra3A1 ASN 147 H 0.04 -0.07 -0.03 -0.55 8.53 7.92 1ra3A1 ASN 147 HA 0.01 0.33 0.94 -0.75 4.76 5.29 1ra3A1 ASN 147 HB2 0.12 -0.06 0.23 -0.04 2.88 3.13 1ra3A1 ASN 147 HB3 0.07 0.13 0.12 -0.04 2.79 3.06 1ra3A1 ASN 147 HD21 0.03 0.03 -0.10 -0.04 7.03 6.95 1ra3A1 ASN 147 HD22 0.07 -0.02 0.00 -0.04 7.74 7.75 1ra3A1 SER 148 H 0.09 0.53 0.30 -0.55 8.46 8.83 1ra3A1 SER 148 HA -0.01 0.14 0.44 -0.75 4.49 4.31 1ra3A1 SER 148 HB2 0.03 0.06 0.09 -0.04 3.95 4.08 1ra3A1 SER 148 HB3 0.10 0.06 0.12 -0.04 3.93 4.16 1ra3A1 HIS 149 H 0.15 0.10 -0.15 -0.55 8.41 7.97 1ra3A1 HIS 149 HA 0.03 0.18 0.83 -0.75 4.63 4.91 1ra3A1 HIS 149 HB2 -0.07 -0.09 -0.14 -0.04 3.26 2.92 1ra3A1 HIS 149 HB3 -0.00 0.10 0.00 -0.04 3.20 3.26 1ra3A1 HIS 149 HD2 0.07 0.23 0.12 -0.04 6.97 7.34 1ra3A1 HIS 149 HE1 0.19 0.17 0.06 -0.04 7.75 8.13 1ra3A1 SER 150 H 0.09 0.17 0.23 -0.55 8.46 8.40 1ra3A1 SER 150 HA -0.15 0.15 0.53 -0.75 4.49 4.26 1ra3A1 SER 150 HB2 -0.17 0.21 0.20 -0.04 3.95 4.15 1ra3A1 SER 150 HB3 -0.01 -0.16 0.24 -0.04 3.93 3.97 1ra3A1 TYR 151 H -0.83 0.62 0.35 -0.55 8.29 7.88 1ra3A1 TYR 151 HA -0.19 0.25 0.90 -0.75 4.56 4.77 1ra3A1 TYR 151 HB2 -0.45 0.01 -0.11 -0.04 3.06 2.47 1ra3A1 TYR 151 HB3 -0.33 -0.02 -0.29 -0.04 2.98 2.30 1ra3A1 TYR 151 HD2 -0.76 0.12 -0.26 -0.04 7.15 6.21 1ra3A1 TYR 151 HE2 -0.57 0.04 -0.09 -0.04 6.85 6.19 1ra3A1 CYS 152 H -0.09 0.54 0.31 -0.55 8.50 8.71 1ra3A1 CYS 152 HA -0.32 0.29 1.09 -0.75 4.58 4.88 1ra3A1 CYS 152 HB2 0.13 -0.03 -0.17 -0.04 2.97 2.86 1ra3A1 CYS 152 HB3 0.06 -0.02 0.09 -0.04 2.97 3.06 1ra3A1 PHE 153 H -0.31 0.59 0.29 -0.55 8.34 8.35 1ra3A1 PHE 153 HA -0.33 0.24 0.97 -0.75 4.62 4.75 1ra3A1 PHE 153 HB2 -0.29 -0.05 0.10 -0.04 3.15 2.87 1ra3A1 PHE 153 HB3 -1.27 0.06 -0.06 -0.04 3.06 1.75 1ra3A1 PHE 153 HD2 -0.62 0.06 -0.04 -0.04 7.28 6.64 1ra3A1 PHE 153 HE2 -0.37 -0.04 -0.10 -0.04 7.38 6.82 1ra3A1 PHE 153 HZ -0.23 -0.04 -0.34 -0.04 7.32 6.67 1ra3A1 GLU 154 H 0.15 0.74 0.40 -0.55 8.60 9.35 1ra3A1 GLU 154 HA 0.23 0.26 0.87 -0.75 4.29 4.89 1ra3A1 GLU 154 HB2 0.17 -0.06 -0.17 -0.04 2.09 1.99 1ra3A1 GLU 154 HB3 0.18 -0.01 0.10 -0.04 1.99 2.21 1ra3A1 GLU 154 HG2 0.10 -0.03 -0.31 -0.04 2.34 2.06 1ra3A1 GLU 154 HG3 0.11 0.15 0.09 -0.04 2.34 2.64 1ra3A1 ILE 155 H 0.29 0.57 0.31 -0.55 8.25 8.87 1ra3A1 ILE 155 HA 0.01 0.37 1.25 -0.75 4.18 5.05 1ra3A1 ILE 155 HB 0.16 -0.10 0.14 -0.04 1.89 2.05 1ra3A1 ILE 155 HG12 0.08 0.09 -0.05 -0.04 1.49 1.56 1ra3A1 ILE 155 HG13 0.49 -0.13 -0.32 -0.04 1.21 1.21 1ra3A1 ILE 155 HG23 -0.32 0.02 -0.11 -0.04 0.93 0.48 1ra3A1 ILE 155 HD13 -0.13 0.01 -0.09 -0.04 0.88 0.63 1ra3A1 LEU 156 H -0.07 0.69 0.39 -0.55 8.37 8.83 1ra3A1 LEU 156 HA 0.14 0.28 1.04 -0.75 4.35 5.05 1ra3A1 LEU 156 HB2 -0.25 -0.04 0.02 -0.04 1.64 1.33 1ra3A1 LEU 156 HB3 0.25 0.01 -0.13 -0.04 1.64 1.73 1ra3A1 LEU 156 HG 0.05 -0.04 -0.50 -0.04 1.64 1.11 1ra3A1 LEU 156 HD13 -0.19 0.02 -0.17 -0.04 0.93 0.55 1ra3A1 LEU 156 HD23 0.11 -0.00 -0.23 -0.04 0.89 0.73 1ra3A1 GLU 157 H 0.25 0.51 0.35 -0.55 8.60 9.16 1ra3A1 GLU 157 HA 0.26 0.25 1.07 -0.75 4.29 5.12 1ra3A1 GLU 157 HB2 0.09 -0.05 0.10 -0.04 2.09 2.19 1ra3A1 GLU 157 HB3 0.08 0.10 0.14 -0.04 1.99 2.28 1ra3A1 GLU 157 HG2 0.05 0.05 -0.09 -0.04 2.34 2.32 1ra3A1 GLU 157 HG3 0.07 -0.07 -0.13 -0.04 2.34 2.17 1ra3A1 ARG 158 H 0.10 0.73 0.34 -0.55 8.46 9.09 1ra3A1 ARG 158 HA -0.93 0.04 0.58 -0.75 4.34 3.28 1ra3A1 ARG 158 HB2 -0.53 0.05 0.17 -0.04 1.90 1.56 1ra3A1 ARG 158 HB3 -0.27 -0.06 0.17 -0.04 1.80 1.60 1ra3A1 ARG 158 HG2 -0.59 0.12 -0.03 -0.04 1.67 1.13 1ra3A1 ARG 158 HG3 -1.67 -0.08 0.03 -0.04 1.67 -0.09 1ra3A1 ARG 158 HD2 -0.22 -0.04 0.03 -0.04 3.22 2.95 1ra3A1 ARG 158 HD3 -0.29 -0.07 -0.00 -0.04 3.22 2.83 1ra3A1 ARG 159 H -0.40 0.91 0.36 -0.55 8.46 8.78 1ra3A1 ARG 159 HA -0.08 0.12 0.31 -0.75 4.34 3.93 1ra3A1 ARG 159 HB2 -0.13 0.05 0.07 -0.04 1.90 1.85 1ra3A1 ARG 159 HB3 -0.06 -0.05 0.04 -0.04 1.80 1.68 1ra3A1 ARG 159 HG2 -0.01 -0.03 -0.16 -0.04 1.67 1.41 1ra3A1 ARG 159 HG3 -0.05 -0.01 -0.48 -0.04 1.67 1.09 1ra3A1 ARG 159 HD2 -0.02 0.19 -0.12 -0.04 3.22 3.24 1ra3A1 ARG 159 HD3 -0.01 -0.07 -0.07 -0.04 3.22 3.03