============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. HIS 5 0.900 38.521 16.879 -35.481 -99.200 -91.000 HIS 6 0.900 38.840 17.762 -27.221 -99.200 -91.000 HIS 7 0.900 36.879 12.278 -31.888 -99.200 -91.000 HIS 8 0.900 32.645 12.111 -25.606 -99.200 -91.000 HIS 9 0.900 29.806 10.901 -33.146 -99.200 -91.000 HIS 10 0.900 27.773 5.742 -27.682 -99.200 -91.000 TRP 42 1.040 -12.130 -10.159 2.682 -99.200 -91.000 TRP6 42 1.020 -13.232 -9.535 0.691 -99.200 -91.000 PHE 50 1.000 -8.664 -1.396 2.398 -99.200 -91.000 PHE 51 1.000 -1.432 -1.038 -5.397 -99.200 -91.000 TYR 58 0.840 0.412 11.439 -2.959 -99.200 -91.000 PHE 64 1.000 -4.785 19.036 -8.447 -99.200 -91.000 TYR 79 0.840 18.289 9.550 10.631 -99.200 -91.000 TYR 81 0.840 12.046 5.358 7.688 -99.200 -91.000 HIS 82 0.900 16.002 1.273 2.885 -99.200 -91.000 TRP 83 1.040 11.474 -0.639 -1.984 -99.200 -91.000 TRP6 83 1.020 10.807 0.456 -3.962 -99.200 -91.000 TYR 100 0.840 8.862 8.117 1.605 -99.200 -91.000 TYR 103 0.840 11.861 3.788 -3.441 -99.200 -91.000 TRP 107 1.040 7.395 -2.544 -0.301 -99.200 -91.000 TRP6 107 1.020 5.519 -1.847 0.944 -99.200 -91.000 PHE 118 1.000 0.176 -11.436 -3.327 -99.200 -91.000 PHE 126 1.000 -0.077 -15.512 0.206 -99.200 -91.000 PHE 130 1.000 -1.466 -12.406 2.157 -99.200 -91.000 PHE 142 1.000 -5.969 5.793 7.446 -99.200 -91.000 TYR 145 0.840 -7.057 8.555 2.478 -99.200 -91.000 HIS 147 0.900 1.136 15.655 5.162 -99.200 -91.000 TYR 149 0.840 -9.819 13.187 3.054 -99.200 -91.000 HIS 150 0.900 -2.984 17.163 6.767 -99.200 -91.000 HIS 152 0.900 -1.826 17.649 -1.089 -99.200 -91.000 PHE 153 1.000 -10.499 18.240 3.175 -99.200 -91.000 HIS 164 0.900 -13.097 10.240 -7.537 -99.200 -91.000 PHE 169 1.000 -11.630 7.838 7.007 -99.200 -91.000 HIS 171 0.900 -13.204 -0.975 0.027 -99.200 -91.000 PHE 172 1.000 -6.937 2.684 3.315 -99.200 -91.000 PHE 174 1.000 -18.891 0.533 6.018 -99.200 -91.000 PHE 175 1.000 -9.864 -5.431 5.197 -99.200 -91.000 PHE 179 1.000 -12.818 -10.206 7.613 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r3bA7 MET 14 HA 0.01 -0.13 0.20 -0.75 4.52 3.84 1r3bA7 MET 14 HB2 0.00 -0.00 0.09 -0.04 2.15 2.20 1r3bA7 MET 14 HB3 0.00 -0.00 -0.01 -0.04 2.03 1.98 1r3bA7 MET 14 HG2 0.00 -0.03 0.03 -0.04 2.63 2.59 1r3bA7 MET 14 HG3 0.00 0.00 0.03 -0.04 2.56 2.55 1r3bA7 MET 14 HE3 0.00 -0.00 -0.01 -0.04 2.10 2.05 1r3bA7 GLY 15 H 0.01 0.04 0.00 -0.55 8.43 7.93 1r3bA7 GLY 15 HA2 0.01 -0.07 0.35 -0.51 4.01 3.79 1r3bA7 GLY 15 HA3 0.01 0.23 0.91 -0.51 4.01 4.65 1r3bA7 SER 16 H 0.02 0.15 0.12 -0.55 8.46 8.20 1r3bA7 SER 16 HA 0.02 0.21 0.97 -0.75 4.49 4.93 1r3bA7 SER 16 HB2 0.02 -0.06 0.12 -0.04 3.95 3.99 1r3bA7 SER 16 HB3 0.03 0.03 -0.01 -0.04 3.93 3.93 1r3bA7 SER 17 H 0.03 0.29 0.16 -0.55 8.46 8.39 1r3bA7 SER 17 HA 0.06 0.17 0.70 -0.75 4.49 4.66 1r3bA7 SER 17 HB2 0.04 -0.03 -0.26 -0.04 3.95 3.66 1r3bA7 SER 17 HB3 0.08 -0.00 -0.11 -0.04 3.93 3.86 1r3bA7 HIS 18 H 0.11 0.21 0.07 -0.55 8.41 8.25 1r3bA7 HIS 18 HA 0.09 0.11 0.74 -0.75 4.63 4.82 1r3bA7 HIS 18 HB2 0.07 0.01 -0.25 -0.04 3.26 3.05 1r3bA7 HIS 18 HB3 0.13 -0.01 0.06 -0.04 3.20 3.34 1r3bA7 HIS 18 HD2 0.05 -0.02 -0.03 -0.04 6.97 6.92 1r3bA7 HIS 18 HE1 0.10 0.01 0.01 -0.04 7.75 7.82 1r3bA7 HIS 19 H 0.26 0.15 0.11 -0.55 8.41 8.39 1r3bA7 HIS 19 HA -0.08 0.13 0.73 -0.75 4.63 4.65 1r3bA7 HIS 19 HB2 0.04 -0.02 0.11 -0.04 3.26 3.36 1r3bA7 HIS 19 HB3 0.06 0.03 -0.06 -0.04 3.20 3.19 1r3bA7 HIS 19 HD2 0.02 0.01 -0.03 -0.04 6.97 6.93 1r3bA7 HIS 19 HE1 -0.01 0.00 -0.03 -0.04 7.75 7.68 1r3bA7 HIS 20 H -0.33 0.26 0.20 -0.55 8.41 8.00 1r3bA7 HIS 20 HA 0.18 0.08 0.52 -0.75 4.63 4.65 1r3bA7 HIS 20 HB2 0.11 -0.04 -0.02 -0.04 3.26 3.27 1r3bA7 HIS 20 HB3 0.04 0.14 -0.11 -0.04 3.20 3.23 1r3bA7 HIS 20 HD2 -0.15 0.04 -0.31 -0.04 6.97 6.50 1r3bA7 HIS 20 HE1 -0.12 -0.01 0.00 -0.04 7.75 7.57 1r3bA7 HIS 21 H 0.32 0.20 0.01 -0.55 8.41 8.40 1r3bA7 HIS 21 HA 0.07 0.05 0.49 -0.75 4.63 4.49 1r3bA7 HIS 21 HB2 0.07 0.02 -0.37 -0.04 3.26 2.95 1r3bA7 HIS 21 HB3 0.08 0.00 0.09 -0.04 3.20 3.33 1r3bA7 HIS 21 HD2 0.03 -0.06 -0.13 -0.04 6.97 6.76 1r3bA7 HIS 21 HE1 -0.00 -0.00 0.00 -0.04 7.75 7.70 1r3bA7 HIS 22 H -0.08 0.20 -0.00 -0.55 8.41 7.98 1r3bA7 HIS 22 HA 0.14 0.16 0.77 -0.75 4.63 4.95 1r3bA7 HIS 22 HB2 0.08 0.03 0.05 -0.04 3.26 3.38 1r3bA7 HIS 22 HB3 0.10 0.05 -0.10 -0.04 3.20 3.20 1r3bA7 HIS 22 HD2 0.08 -0.09 -0.09 -0.04 6.97 6.82 1r3bA7 HIS 22 HE1 0.01 0.01 0.03 -0.04 7.75 7.76 1r3bA7 HIS 23 H 0.19 0.28 0.11 -0.55 8.41 8.45 1r3bA7 HIS 23 HA 0.03 0.16 0.76 -0.75 4.63 4.83 1r3bA7 HIS 23 HB2 0.00 -0.01 -0.21 -0.04 3.26 3.00 1r3bA7 HIS 23 HB3 0.07 0.00 -0.07 -0.04 3.20 3.16 1r3bA7 HIS 23 HD2 0.03 -0.03 -0.15 -0.04 6.97 6.77 1r3bA7 HIS 23 HE1 0.00 -0.01 0.06 -0.04 7.75 7.75 1r3bA7 SER 24 H -0.73 0.22 0.17 -0.55 8.46 7.58 1r3bA7 SER 24 HA -0.09 0.19 0.92 -0.75 4.49 4.76 1r3bA7 SER 24 HB2 -0.14 -0.01 0.04 -0.04 3.95 3.81 1r3bA7 SER 24 HB3 -0.08 0.02 -0.02 -0.04 3.93 3.81 1r3bA7 SER 25 H -0.06 0.22 0.01 -0.55 8.46 8.09 1r3bA7 SER 25 HA -0.06 0.05 0.56 -0.75 4.49 4.29 1r3bA7 SER 25 HB2 0.02 0.01 0.03 -0.04 3.95 3.97 1r3bA7 SER 25 HB3 0.01 0.11 -0.00 -0.04 3.93 4.01 1r3bA7 GLY 26 H -0.02 0.13 -0.05 -0.55 8.43 7.95 1r3bA7 GLY 26 HA2 0.00 -0.00 0.34 -0.51 4.01 3.84 1r3bA7 GLY 26 HA3 0.00 0.18 0.70 -0.51 4.01 4.37 1r3bA7 LEU 27 H 0.00 0.20 0.03 -0.55 8.37 8.05 1r3bA7 LEU 27 HA 0.00 0.09 0.56 -0.75 4.35 4.25 1r3bA7 LEU 27 HB2 -0.01 -0.08 -0.34 -0.04 1.64 1.18 1r3bA7 LEU 27 HB3 0.00 0.01 0.07 -0.04 1.64 1.68 1r3bA7 LEU 27 HG -0.00 0.07 0.10 -0.04 1.64 1.77 1r3bA7 LEU 27 HD13 -0.00 -0.01 -0.04 -0.04 0.93 0.84 1r3bA7 LEU 27 HD23 0.00 0.00 -0.16 -0.04 0.89 0.70 1r3bA7 VAL 28 H 0.01 0.19 0.04 -0.55 8.24 7.94 1r3bA7 VAL 28 HA 0.01 0.25 0.98 -0.75 4.13 4.62 1r3bA7 VAL 28 HB 0.02 -0.04 -0.06 -0.04 2.12 2.00 1r3bA7 VAL 28 HG13 0.02 -0.01 0.04 -0.04 0.97 0.98 1r3bA7 VAL 28 HG23 0.02 0.04 -0.11 -0.04 0.95 0.86 1r3bA7 PRO 29 HA 0.01 0.02 0.45 -0.51 4.44 4.41 1r3bA7 PRO 29 HB2 0.01 0.06 -0.06 -0.04 2.28 2.25 1r3bA7 PRO 29 HB3 0.01 0.01 0.07 -0.04 2.02 2.06 1r3bA7 PRO 29 HG2 0.01 0.03 0.10 -0.04 2.03 2.13 1r3bA7 PRO 29 HG3 0.01 0.04 0.06 -0.04 2.03 2.09 1r3bA7 PRO 29 HD2 0.01 0.09 0.24 -0.04 3.68 3.99 1r3bA7 PRO 29 HD3 0.01 0.16 0.06 -0.04 3.65 3.83 1r3bA7 ARG 30 H 0.01 0.15 0.23 -0.55 8.46 8.30 1r3bA7 ARG 30 HA 0.02 0.19 0.91 -0.75 4.34 4.70 1r3bA7 ARG 30 HB2 0.02 -0.04 0.03 -0.04 1.90 1.87 1r3bA7 ARG 30 HB3 0.02 0.07 -0.04 -0.04 1.80 1.81 1r3bA7 ARG 30 HG2 0.01 -0.01 0.14 -0.04 1.67 1.78 1r3bA7 ARG 30 HG3 0.01 -0.00 0.00 -0.04 1.67 1.64 1r3bA7 ARG 30 HD2 0.02 -0.00 -0.01 -0.04 3.22 3.18 1r3bA7 ARG 30 HD3 0.02 0.03 0.01 -0.04 3.22 3.23 1r3bA7 GLY 31 H 0.01 0.14 -0.01 -0.55 8.43 8.03 1r3bA7 GLY 31 HA2 0.01 0.01 0.33 -0.51 4.01 3.85 1r3bA7 GLY 31 HA3 0.01 0.12 0.53 -0.51 4.01 4.16 1r3bA7 SER 32 H 0.01 0.19 0.10 -0.55 8.46 8.22 1r3bA7 SER 32 HA 0.01 0.19 0.98 -0.75 4.49 4.91 1r3bA7 SER 32 HB2 0.02 -0.08 -0.03 -0.04 3.95 3.81 1r3bA7 SER 32 HB3 0.02 0.01 0.05 -0.04 3.93 3.97 1r3bA7 ALA 33 H 0.00 0.20 0.13 -0.55 8.40 8.19 1r3bA7 ALA 33 HA 0.01 0.17 0.93 -0.75 4.34 4.69 1r3bA7 ALA 33 HB3 0.00 0.02 0.02 -0.04 1.41 1.41 1r3bA7 THR 34 H 0.01 0.19 0.19 -0.55 8.28 8.12 1r3bA7 THR 34 HA 0.00 0.21 0.86 -0.75 4.39 4.71 1r3bA7 THR 34 HB 0.01 0.05 -0.13 -0.04 4.32 4.22 1r3bA7 THR 34 HG23 0.00 0.00 -0.07 -0.04 1.22 1.11 1r3bA7 LEU 35 H -0.00 0.27 0.20 -0.55 8.37 8.30 1r3bA7 LEU 35 HA -0.00 0.12 0.68 -0.75 4.35 4.40 1r3bA7 LEU 35 HB2 0.00 0.02 0.08 -0.04 1.64 1.70 1r3bA7 LEU 35 HB3 -0.00 0.07 -0.15 -0.04 1.64 1.52 1r3bA7 LEU 35 HG -0.01 0.00 -0.04 -0.04 1.64 1.56 1r3bA7 LEU 35 HD13 -0.00 0.00 -0.06 -0.04 0.93 0.84 1r3bA7 LEU 35 HD23 -0.00 -0.02 -0.14 -0.04 0.89 0.68 1r3bA7 GLY 36 H 0.00 0.21 0.10 -0.55 8.43 8.20 1r3bA7 GLY 36 HA2 -0.00 0.10 0.38 -0.51 4.01 3.98 1r3bA7 GLY 36 HA3 -0.01 -0.02 0.44 -0.51 4.01 3.91 1r3bA7 SER 37 H -0.00 0.09 0.07 -0.55 8.46 8.07 1r3bA7 SER 37 HA 0.01 -0.00 0.33 -0.75 4.49 4.07 1r3bA7 SER 37 HB2 0.01 0.11 -0.38 -0.04 3.95 3.64 1r3bA7 SER 37 HB3 0.01 0.01 0.07 -0.04 3.93 3.98 1r3bA7 GLY 38 H 0.02 0.17 0.12 -0.55 8.43 8.19 1r3bA7 GLY 38 HA2 0.02 0.07 0.28 -0.51 4.01 3.86 1r3bA7 GLY 38 HA3 0.02 0.17 0.75 -0.51 4.01 4.45 1r3bA7 ASN 39 H 0.03 0.24 0.06 -0.55 8.53 8.32 1r3bA7 ASN 39 HA 0.02 0.11 0.71 -0.75 4.76 4.84 1r3bA7 ASN 39 HB2 0.04 -0.11 0.09 -0.04 2.88 2.86 1r3bA7 ASN 39 HB3 0.03 0.08 0.10 -0.04 2.79 2.97 1r3bA7 ASN 39 HD21 0.03 0.00 0.09 -0.04 7.03 7.11 1r3bA7 ASN 39 HD22 0.04 0.08 0.05 -0.04 7.74 7.87 1r3bA7 LEU 40 H 0.01 0.32 0.21 -0.55 8.37 8.37 1r3bA7 LEU 40 HA 0.06 0.14 0.43 -0.75 4.35 4.23 1r3bA7 LEU 40 HB2 -0.01 0.05 0.08 -0.04 1.64 1.72 1r3bA7 LEU 40 HB3 -0.08 0.03 -0.03 -0.04 1.64 1.52 1r3bA7 LEU 40 HG 0.01 0.00 0.02 -0.04 1.64 1.64 1r3bA7 LEU 40 HD13 0.03 0.01 -0.03 -0.04 0.93 0.89 1r3bA7 LEU 40 HD23 -0.54 0.02 -0.10 -0.04 0.89 0.22 1r3bA7 ARG 41 H 0.00 0.05 -0.12 -0.55 8.46 7.84 1r3bA7 ARG 41 HA -0.02 0.13 0.35 -0.75 4.34 4.05 1r3bA7 ARG 41 HB2 0.01 -0.06 0.10 -0.04 1.90 1.91 1r3bA7 ARG 41 HB3 0.03 0.08 -0.07 -0.04 1.80 1.79 1r3bA7 ARG 41 HG2 -0.03 -0.00 0.02 -0.04 1.67 1.62 1r3bA7 ARG 41 HG3 0.00 0.02 0.01 -0.04 1.67 1.66 1r3bA7 ARG 41 HD2 0.03 0.02 -0.05 -0.04 3.22 3.17 1r3bA7 ARG 41 HD3 0.00 0.01 0.04 -0.04 3.22 3.24 1r3bA7 GLN 42 H 0.07 0.07 -0.29 -0.55 8.47 7.77 1r3bA7 GLN 42 HA 0.09 0.15 0.44 -0.75 4.36 4.29 1r3bA7 GLN 42 HB2 0.12 0.08 -0.01 -0.04 2.15 2.30 1r3bA7 GLN 42 HB3 0.09 0.06 0.05 -0.04 2.02 2.17 1r3bA7 GLN 42 HG2 0.05 -0.11 -0.02 -0.04 2.40 2.29 1r3bA7 GLN 42 HG3 0.05 -0.01 0.03 -0.04 2.39 2.41 1r3bA7 GLN 42 HE21 0.03 -0.02 0.01 -0.04 6.97 6.94 1r3bA7 GLN 42 HE22 0.02 0.01 0.00 -0.04 7.69 7.67 1r3bA7 ALA 43 H 0.18 0.07 -0.58 -0.55 8.40 7.53 1r3bA7 ALA 43 HA 0.53 0.03 0.27 -0.75 4.34 4.42 1r3bA7 ALA 43 HB3 0.22 0.04 0.05 -0.04 1.41 1.68 1r3bA7 VAL 44 H 0.30 0.24 -0.74 -0.55 8.24 7.50 1r3bA7 VAL 44 HA 0.59 0.07 0.57 -0.75 4.13 4.60 1r3bA7 VAL 44 HB 0.22 0.10 0.03 -0.04 2.12 2.43 1r3bA7 VAL 44 HG13 0.40 -0.03 -0.08 -0.04 0.97 1.22 1r3bA7 VAL 44 HG23 -0.03 0.02 -0.02 -0.04 0.95 0.87 1r3bA7 MET 45 H 0.30 0.27 -0.15 -0.55 8.47 8.34 1r3bA7 MET 45 HA 0.09 0.10 0.77 -0.75 4.52 4.73 1r3bA7 MET 45 HB2 0.08 -0.06 -0.13 -0.04 2.15 2.00 1r3bA7 MET 45 HB3 -0.06 0.04 -0.09 -0.04 2.03 1.88 1r3bA7 MET 45 HG2 -0.04 -0.02 0.10 -0.04 2.63 2.62 1r3bA7 MET 45 HG3 0.02 0.01 -0.06 -0.04 2.56 2.49 1r3bA7 MET 45 HE3 -0.16 0.00 0.00 -0.04 2.10 1.91 1r3bA7 LEU 46 H -0.89 0.09 0.05 -0.55 8.37 7.07 1r3bA7 LEU 46 HA -1.17 0.09 0.34 -0.75 4.35 2.86 1r3bA7 LEU 46 HB2 -0.45 0.01 0.05 -0.04 1.64 1.21 1r3bA7 LEU 46 HB3 -0.36 -0.17 -0.04 -0.04 1.64 1.02 1r3bA7 LEU 46 HG -2.55 0.02 0.02 -0.04 1.64 -0.92 1r3bA7 LEU 46 HD13 -0.25 0.02 -0.07 -0.04 0.93 0.59 1r3bA7 LEU 46 HD23 0.02 0.01 -0.05 -0.04 0.89 0.84 1r3bA7 PRO 47 HA -0.08 0.09 0.49 -0.51 4.44 4.43 1r3bA7 PRO 47 HB2 -0.02 0.01 0.02 -0.04 2.28 2.24 1r3bA7 PRO 47 HB3 -0.02 0.05 0.12 -0.04 2.02 2.12 1r3bA7 PRO 47 HG2 -0.03 -0.04 0.15 -0.04 2.03 2.07 1r3bA7 PRO 47 HG3 0.02 0.05 0.08 -0.04 2.03 2.14 1r3bA7 PRO 47 HD2 -0.18 -0.01 0.20 -0.04 3.68 3.64 1r3bA7 PRO 47 HD3 -0.14 0.26 0.18 -0.04 3.65 3.90 1r3bA7 GLU 48 H -0.06 0.19 0.14 -0.55 8.60 8.32 1r3bA7 GLU 48 HA -0.04 0.02 0.40 -0.75 4.29 3.92 1r3bA7 GLU 48 HB2 -0.03 -0.05 -0.42 -0.04 2.09 1.55 1r3bA7 GLU 48 HB3 -0.03 0.01 0.17 -0.04 1.99 2.10 1r3bA7 GLU 48 HG2 -0.02 0.00 -0.03 -0.04 2.34 2.26 1r3bA7 GLU 48 HG3 -0.02 0.02 0.02 -0.04 2.34 2.31 1r3bA7 GLY 49 H -0.05 0.55 0.16 -0.55 8.43 8.54 1r3bA7 GLY 49 HA2 -0.07 0.05 0.21 -0.51 4.01 3.70 1r3bA7 GLY 49 HA3 -0.04 0.04 0.41 -0.51 4.01 3.91 1r3bA7 GLU 50 H -0.10 0.12 -0.02 -0.55 8.60 8.04 1r3bA7 GLU 50 HA -0.01 0.14 0.70 -0.75 4.29 4.36 1r3bA7 GLU 50 HB2 -0.06 -0.00 0.10 -0.04 2.09 2.09 1r3bA7 GLU 50 HB3 0.04 0.00 0.06 -0.04 1.99 2.05 1r3bA7 GLU 50 HG2 0.01 -0.01 0.06 -0.04 2.34 2.36 1r3bA7 GLU 50 HG3 -0.02 0.10 0.04 -0.04 2.34 2.42 1r3bA7 ASP 51 H 0.03 0.12 0.15 -0.55 8.40 8.15 1r3bA7 ASP 51 HA 0.03 0.10 0.41 -0.75 4.63 4.42 1r3bA7 ASP 51 HB2 0.06 0.05 0.14 -0.04 2.71 2.91 1r3bA7 ASP 51 HB3 0.06 -0.15 -0.00 -0.04 2.70 2.57 1r3bA7 LEU 52 H 0.04 0.16 0.22 -0.55 8.37 8.24 1r3bA7 LEU 52 HA 0.07 0.18 0.51 -0.75 4.35 4.36 1r3bA7 LEU 52 HB2 0.03 0.13 0.15 -0.04 1.64 1.91 1r3bA7 LEU 52 HB3 0.03 -0.10 0.21 -0.04 1.64 1.74 1r3bA7 LEU 52 HG -0.02 -0.04 -0.21 -0.04 1.64 1.32 1r3bA7 LEU 52 HD13 -0.20 -0.00 0.02 -0.04 0.93 0.71 1r3bA7 LEU 52 HD23 0.00 0.03 0.02 -0.04 0.89 0.91 1r3bA7 ASN 53 H 0.06 0.08 0.07 -0.55 8.53 8.19 1r3bA7 ASN 53 HA 0.16 0.05 0.32 -0.75 4.76 4.54 1r3bA7 ASN 53 HB2 0.05 -0.10 0.22 -0.04 2.88 3.00 1r3bA7 ASN 53 HB3 -0.02 0.12 0.06 -0.04 2.79 2.92 1r3bA7 ASN 53 HD21 -0.08 0.12 -0.47 -0.04 7.03 6.56 1r3bA7 ASN 53 HD22 -0.35 -0.03 -0.01 -0.04 7.74 7.31 1r3bA7 GLU 54 H 0.13 -0.01 -0.80 -0.55 8.60 7.38 1r3bA7 GLU 54 HA 0.17 0.13 0.50 -0.75 4.29 4.34 1r3bA7 GLU 54 HB2 0.11 0.00 0.02 -0.04 2.09 2.18 1r3bA7 GLU 54 HB3 0.13 0.10 0.04 -0.04 1.99 2.22 1r3bA7 GLU 54 HG2 0.16 0.02 -0.11 -0.04 2.34 2.36 1r3bA7 GLU 54 HG3 0.14 -0.03 -0.18 -0.04 2.34 2.23 1r3bA7 TRP 55 H 0.29 0.37 -0.02 -0.55 7.97 8.06 1r3bA7 TRP 55 HA -0.00 0.02 0.36 -0.75 4.62 4.24 1r3bA7 TRP 55 HB2 -0.04 0.07 0.15 -0.04 3.23 3.36 1r3bA7 TRP 55 HB3 -0.16 0.04 0.19 -0.04 3.23 3.25 1r3bA7 TRP 55 HD1 -0.77 -0.00 -0.05 -0.04 7.22 6.36 1r3bA7 TRP 55 HE1 0.41 0.14 -0.08 -0.04 10.20 10.63 1r3bA7 TRP 55 HE3 0.02 -0.06 -0.01 -0.04 7.59 7.50 1r3bA7 TRP 55 HZ2 0.25 0.02 -1.03 -0.04 7.44 6.64 1r3bA7 TRP 55 HZ3 0.05 -0.04 -0.12 -0.04 7.13 6.97 1r3bA7 TRP 55 HH2 0.11 0.04 -0.11 -0.04 7.19 7.19 1r3bA7 ILE 56 H 0.11 0.56 -0.15 -0.55 8.25 8.22 1r3bA7 ILE 56 HA -0.27 0.06 0.36 -0.75 4.18 3.57 1r3bA7 ILE 56 HB -0.04 0.08 0.06 -0.04 1.89 1.95 1r3bA7 ILE 56 HG12 -0.17 0.02 -0.02 -0.04 1.49 1.28 1r3bA7 ILE 56 HG13 -0.07 0.02 0.02 -0.04 1.21 1.13 1r3bA7 ILE 56 HG23 -0.49 -0.01 -0.04 -0.04 0.93 0.35 1r3bA7 ILE 56 HD13 -0.03 -0.02 -0.29 -0.04 0.88 0.49 1r3bA7 ALA 57 H 0.31 0.37 -0.22 -0.55 8.40 8.31 1r3bA7 ALA 57 HA 0.34 -0.01 0.44 -0.75 4.34 4.35 1r3bA7 ALA 57 HB3 0.31 0.03 0.14 -0.04 1.41 1.85 1r3bA7 VAL 58 H -0.03 0.60 -0.23 -0.55 8.24 8.03 1r3bA7 VAL 58 HA -0.12 0.02 0.45 -0.75 4.13 3.72 1r3bA7 VAL 58 HB -0.24 0.14 0.17 -0.04 2.12 2.15 1r3bA7 VAL 58 HG13 -0.01 -0.02 -0.09 -0.04 0.97 0.81 1r3bA7 VAL 58 HG23 0.13 -0.06 -0.11 -0.04 0.95 0.87 1r3bA7 ASN 59 H -0.58 0.74 -0.00 -0.55 8.53 8.15 1r3bA7 ASN 59 HA -0.57 0.03 0.54 -0.75 4.76 4.00 1r3bA7 ASN 59 HB2 -1.08 0.09 0.13 -0.04 2.88 1.98 1r3bA7 ASN 59 HB3 -1.55 -0.07 0.05 -0.04 2.79 1.18 1r3bA7 ASN 59 HD21 -1.44 0.19 0.13 -0.04 7.03 5.87 1r3bA7 ASN 59 HD22 -4.28 0.00 -0.05 -0.04 7.74 3.37 1r3bA7 THR 60 H -0.34 0.50 -0.25 -0.55 8.28 7.64 1r3bA7 THR 60 HA -0.28 0.00 0.44 -0.75 4.39 3.79 1r3bA7 THR 60 HB -0.06 0.14 0.19 -0.04 4.32 4.55 1r3bA7 THR 60 HG23 -0.07 -0.03 -0.07 -0.04 1.22 1.01 1r3bA7 VAL 61 H -0.14 0.46 -0.13 -0.55 8.24 7.89 1r3bA7 VAL 61 HA 0.15 0.04 0.39 -0.75 4.13 3.95 1r3bA7 VAL 61 HB -0.07 0.09 0.07 -0.04 2.12 2.17 1r3bA7 VAL 61 HG13 0.06 -0.01 0.04 -0.04 0.97 1.02 1r3bA7 VAL 61 HG23 -0.19 0.01 0.10 -0.04 0.95 0.82 1r3bA7 ASP 62 H -0.13 0.27 -0.42 -0.55 8.40 7.57 1r3bA7 ASP 62 HA -0.05 0.02 0.46 -0.75 4.63 4.30 1r3bA7 ASP 62 HB2 -0.23 0.08 0.25 -0.04 2.71 2.77 1r3bA7 ASP 62 HB3 -0.15 -0.03 -0.02 -0.04 2.70 2.45 1r3bA7 PHE 63 H -0.08 1.01 0.06 -0.55 8.34 8.78 1r3bA7 PHE 63 HA -0.45 -0.02 0.43 -0.75 4.62 3.82 1r3bA7 PHE 63 HB2 -0.47 0.26 0.23 -0.04 3.15 3.13 1r3bA7 PHE 63 HB3 -0.45 -0.04 -0.02 -0.04 3.06 2.51 1r3bA7 PHE 63 HD2 -0.95 -0.03 -0.00 -0.04 7.28 6.25 1r3bA7 PHE 63 HE2 -0.86 0.03 -0.05 -0.04 7.38 6.47 1r3bA7 PHE 63 HZ -0.24 0.20 -0.20 -0.04 7.32 7.05 1r3bA7 PHE 64 H 0.18 0.75 -0.02 -0.55 8.34 8.69 1r3bA7 PHE 64 HA 0.07 -0.02 0.36 -0.75 4.62 4.28 1r3bA7 PHE 64 HB2 0.00 -0.07 0.06 -0.04 3.15 3.11 1r3bA7 PHE 64 HB3 -0.05 0.33 0.13 -0.04 3.06 3.43 1r3bA7 PHE 64 HD2 -0.03 0.05 0.04 -0.04 7.28 7.30 1r3bA7 PHE 64 HE2 -0.03 0.09 0.02 -0.04 7.38 7.41 1r3bA7 PHE 64 HZ -0.04 0.01 -0.04 -0.04 7.32 7.21 1r3bA7 ASN 65 H -0.08 0.29 -0.69 -0.55 8.53 7.51 1r3bA7 ASN 65 HA -0.76 0.02 0.49 -0.75 4.76 3.76 1r3bA7 ASN 65 HB2 -0.13 0.18 0.17 -0.04 2.88 3.06 1r3bA7 ASN 65 HB3 -0.11 0.08 0.26 -0.04 2.79 2.97 1r3bA7 ASN 65 HD21 -0.12 0.05 -0.00 -0.04 7.03 6.92 1r3bA7 ASN 65 HD22 -0.08 -0.05 -0.07 -0.04 7.74 7.50 1r3bA7 GLN 66 H -0.13 0.79 0.09 -0.55 8.47 8.67 1r3bA7 GLN 66 HA -0.08 -0.00 0.40 -0.75 4.36 3.92 1r3bA7 GLN 66 HB2 -0.16 0.15 0.24 -0.04 2.15 2.34 1r3bA7 GLN 66 HB3 -0.06 -0.02 0.01 -0.04 2.02 1.90 1r3bA7 GLN 66 HG2 -0.00 -0.03 0.03 -0.04 2.40 2.35 1r3bA7 GLN 66 HG3 -0.05 -0.04 0.06 -0.04 2.39 2.31 1r3bA7 GLN 66 HE21 -0.04 -0.05 -0.00 -0.04 6.97 6.83 1r3bA7 GLN 66 HE22 -0.02 -0.05 0.03 -0.04 7.69 7.61 1r3bA7 ILE 67 H -0.02 0.66 -0.08 -0.55 8.25 8.27 1r3bA7 ILE 67 HA 0.10 0.02 0.38 -0.75 4.18 3.92 1r3bA7 ILE 67 HB 0.32 0.04 0.05 -0.04 1.89 2.25 1r3bA7 ILE 67 HG12 0.15 -0.04 -0.00 -0.04 1.49 1.55 1r3bA7 ILE 67 HG13 0.10 -0.04 -0.28 -0.04 1.21 0.95 1r3bA7 ILE 67 HG23 0.14 0.02 0.01 -0.04 0.93 1.05 1r3bA7 ILE 67 HD13 0.21 -0.02 -0.21 -0.04 0.88 0.82 1r3bA7 ASN 68 H -0.11 0.45 -0.34 -0.55 8.53 7.99 1r3bA7 ASN 68 HA 0.03 -0.04 0.43 -0.75 4.76 4.43 1r3bA7 ASN 68 HB2 -0.30 0.10 0.20 -0.04 2.88 2.84 1r3bA7 ASN 68 HB3 -0.42 0.06 0.25 -0.04 2.79 2.65 1r3bA7 ASN 68 HD21 -0.25 0.04 -0.06 -0.04 7.03 6.72 1r3bA7 ASN 68 HD22 -0.04 -0.04 -0.07 -0.04 7.74 7.55 1r3bA7 MET 69 H -0.11 0.95 -0.03 -0.55 8.47 8.73 1r3bA7 MET 69 HA -0.02 -0.02 0.37 -0.75 4.52 4.10 1r3bA7 MET 69 HB2 -0.09 0.26 0.14 -0.04 2.15 2.41 1r3bA7 MET 69 HB3 -0.06 0.01 -0.03 -0.04 2.03 1.91 1r3bA7 MET 69 HG2 -0.02 -0.03 0.07 -0.04 2.63 2.61 1r3bA7 MET 69 HG3 -0.05 -0.02 -0.01 -0.04 2.56 2.43 1r3bA7 MET 69 HE3 -0.08 -0.00 -0.05 -0.04 2.10 1.93 1r3bA7 LEU 70 H 0.03 0.39 -0.55 -0.55 8.37 7.70 1r3bA7 LEU 70 HA 0.02 0.03 0.45 -0.75 4.35 4.10 1r3bA7 LEU 70 HB2 0.17 0.21 0.22 -0.04 1.64 2.21 1r3bA7 LEU 70 HB3 0.08 -0.07 -0.01 -0.04 1.64 1.60 1r3bA7 LEU 70 HG 0.02 0.20 0.06 -0.04 1.64 1.89 1r3bA7 LEU 70 HD13 0.27 -0.04 -0.04 -0.04 0.93 1.08 1r3bA7 LEU 70 HD23 0.01 0.01 -0.08 -0.04 0.89 0.79 1r3bA7 TYR 71 H 0.20 0.54 0.05 -0.55 8.29 8.53 1r3bA7 TYR 71 HA -0.00 0.02 0.36 -0.75 4.56 4.19 1r3bA7 TYR 71 HB2 0.07 0.06 0.11 -0.04 3.06 3.26 1r3bA7 TYR 71 HB3 0.05 0.07 0.04 -0.04 2.98 3.10 1r3bA7 TYR 71 HD2 0.05 0.01 -0.15 -0.04 7.15 7.01 1r3bA7 TYR 71 HE2 0.03 0.02 -0.00 -0.04 6.85 6.86 1r3bA7 GLY 72 H 0.14 0.59 -0.33 -0.55 8.43 8.28 1r3bA7 GLY 72 HA2 0.15 -0.00 0.42 -0.51 4.01 4.07 1r3bA7 GLY 72 HA3 0.08 0.09 0.27 -0.51 4.01 3.94 1r3bA7 THR 73 H 0.07 0.46 -0.26 -0.55 8.28 8.00 1r3bA7 THR 73 HA 0.08 0.05 0.54 -0.75 4.39 4.31 1r3bA7 THR 73 HB 0.08 0.05 0.16 -0.04 4.32 4.56 1r3bA7 THR 73 HG23 0.05 0.01 0.09 -0.04 1.22 1.33 1r3bA7 ILE 74 H 0.03 0.30 -0.40 -0.55 8.25 7.63 1r3bA7 ILE 74 HA 0.34 0.18 0.85 -0.75 4.18 4.81 1r3bA7 ILE 74 HB -0.16 0.03 -0.09 -0.04 1.89 1.63 1r3bA7 ILE 74 HG12 -0.17 -0.09 0.14 -0.04 1.49 1.32 1r3bA7 ILE 74 HG13 -0.32 0.04 -0.05 -0.04 1.21 0.83 1r3bA7 ILE 74 HG23 -0.33 0.06 -0.04 -0.04 0.93 0.57 1r3bA7 ILE 74 HD13 -0.73 0.00 -0.05 -0.04 0.88 0.06 1r3bA7 THR 75 H 0.06 0.29 -0.19 -0.55 8.28 7.90 1r3bA7 THR 75 HA -0.02 -0.00 0.46 -0.75 4.39 4.07 1r3bA7 THR 75 HB 0.28 0.11 0.13 -0.04 4.32 4.80 1r3bA7 THR 75 HG23 0.07 -0.06 0.08 -0.04 1.22 1.26 1r3bA7 GLU 76 H -0.01 0.18 -0.39 -0.55 8.60 7.84 1r3bA7 GLU 76 HA -0.12 0.06 0.35 -0.75 4.29 3.82 1r3bA7 GLU 76 HB2 -0.42 -0.01 0.00 -0.04 2.09 1.63 1r3bA7 GLU 76 HB3 -0.18 0.00 0.05 -0.04 1.99 1.83 1r3bA7 GLU 76 HG2 -0.30 -0.15 -0.12 -0.04 2.34 1.72 1r3bA7 GLU 76 HG3 -1.33 -0.01 -0.09 -0.04 2.34 0.86 1r3bA7 PHE 77 H 0.10 0.26 -0.52 -0.55 8.34 7.63 1r3bA7 PHE 77 HA -0.04 0.10 0.65 -0.75 4.62 4.58 1r3bA7 PHE 77 HB2 -0.17 0.09 0.06 -0.04 3.15 3.09 1r3bA7 PHE 77 HB3 -0.04 -0.09 0.06 -0.04 3.06 2.95 1r3bA7 PHE 77 HD2 -0.07 0.01 0.04 -0.04 7.28 7.22 1r3bA7 PHE 77 HE2 -0.03 0.17 0.08 -0.04 7.38 7.56 1r3bA7 PHE 77 HZ -0.02 0.01 -0.02 -0.04 7.32 7.25 1r3bA7 CYS 78 H -0.07 0.25 -0.08 -0.55 8.50 8.05 1r3bA7 CYS 78 HA -0.18 -0.08 0.39 -0.75 4.58 3.96 1r3bA7 CYS 78 HB2 -0.14 0.03 0.25 -0.04 2.97 3.07 1r3bA7 CYS 78 HB3 0.03 -0.03 0.04 -0.04 2.97 2.97 1r3bA7 THR 79 H 0.13 0.08 0.17 -0.55 8.28 8.11 1r3bA7 THR 79 HA 0.04 0.26 0.86 -0.75 4.39 4.79 1r3bA7 THR 79 HB 0.06 -0.25 0.03 -0.04 4.32 4.12 1r3bA7 THR 79 HG23 0.03 0.01 0.11 -0.04 1.22 1.32 1r3bA7 GLU 80 H 0.03 0.12 0.15 -0.55 8.60 8.36 1r3bA7 GLU 80 HA 0.02 0.26 0.69 -0.75 4.29 4.50 1r3bA7 GLU 80 HB2 0.02 -0.07 0.18 -0.04 2.09 2.18 1r3bA7 GLU 80 HB3 0.01 0.06 0.03 -0.04 1.99 2.05 1r3bA7 GLU 80 HG2 0.02 0.01 -0.07 -0.04 2.34 2.26 1r3bA7 GLU 80 HG3 0.01 0.02 0.05 -0.04 2.34 2.37 1r3bA7 SER 81 H 0.03 0.07 0.11 -0.55 8.46 8.11 1r3bA7 SER 81 HA 0.02 0.11 0.37 -0.75 4.49 4.24 1r3bA7 SER 81 HB2 0.03 -0.00 0.05 -0.04 3.95 3.98 1r3bA7 SER 81 HB3 0.02 0.05 0.06 -0.04 3.93 4.02 1r3bA7 THR 82 H 0.05 -0.03 -0.64 -0.55 8.28 7.11 1r3bA7 THR 82 HA 0.03 0.19 0.66 -0.75 4.39 4.52 1r3bA7 THR 82 HB 0.05 0.00 -0.01 -0.04 4.32 4.32 1r3bA7 THR 82 HG23 0.15 0.03 -0.06 -0.04 1.22 1.29 1r3bA7 CYS 83 H 0.03 0.36 -0.81 -0.55 8.50 7.53 1r3bA7 CYS 83 HA -0.00 -0.03 0.35 -0.75 4.58 4.14 1r3bA7 CYS 83 HB2 0.06 0.24 -0.26 -0.04 2.97 2.97 1r3bA7 CYS 83 HB3 -0.03 -0.14 0.09 -0.04 2.97 2.86 1r3bA7 SER 84 H 0.05 0.15 -0.01 -0.55 8.46 8.11 1r3bA7 SER 84 HA -0.01 0.22 0.85 -0.75 4.49 4.79 1r3bA7 SER 84 HB2 0.04 -0.03 0.15 -0.04 3.95 4.07 1r3bA7 SER 84 HB3 0.01 0.01 0.22 -0.04 3.93 4.13 1r3bA7 VAL 85 H -0.07 0.26 -0.36 -0.55 8.24 7.52 1r3bA7 VAL 85 HA -0.09 0.05 0.32 -0.75 4.13 3.65 1r3bA7 VAL 85 HB -0.25 -0.03 0.02 -0.04 2.12 1.82 1r3bA7 VAL 85 HG13 -0.13 -0.01 -0.05 -0.04 0.97 0.75 1r3bA7 VAL 85 HG23 -0.13 0.01 -0.14 -0.04 0.95 0.65 1r3bA7 MET 86 H -0.19 0.10 0.08 -0.55 8.47 7.91 1r3bA7 MET 86 HA -0.10 0.15 0.63 -0.75 4.52 4.45 1r3bA7 MET 86 HB2 -0.11 0.01 0.03 -0.04 2.15 2.03 1r3bA7 MET 86 HB3 -0.12 0.02 0.08 -0.04 2.03 1.97 1r3bA7 MET 86 HG2 -0.30 -0.05 0.18 -0.04 2.63 2.42 1r3bA7 MET 86 HG3 -0.24 -0.00 0.09 -0.04 2.56 2.37 1r3bA7 MET 86 HE3 -0.15 -0.00 0.01 -0.04 2.10 1.92 1r3bA7 SER 87 H -0.09 0.39 0.12 -0.55 8.46 8.34 1r3bA7 SER 87 HA -0.07 0.11 0.74 -0.75 4.49 4.52 1r3bA7 SER 87 HB2 -0.19 0.00 -0.30 -0.04 3.95 3.42 1r3bA7 SER 87 HB3 -0.09 -0.03 -0.03 -0.04 3.93 3.74 1r3bA7 ALA 88 H 0.01 0.32 0.23 -0.55 8.40 8.41 1r3bA7 ALA 88 HA -0.01 0.17 0.89 -0.75 4.34 4.64 1r3bA7 ALA 88 HB3 0.03 -0.02 0.04 -0.04 1.41 1.42 1r3bA7 GLY 89 H 0.01 0.07 0.09 -0.55 8.43 8.06 1r3bA7 GLY 89 HA2 -0.00 0.16 0.59 -0.51 4.01 4.24 1r3bA7 GLY 89 HA3 0.00 0.05 0.39 -0.51 4.01 3.94 1r3bA7 PRO 90 HA -0.01 0.11 0.36 -0.51 4.44 4.39 1r3bA7 PRO 90 HB2 -0.00 0.04 0.22 -0.04 2.28 2.50 1r3bA7 PRO 90 HB3 -0.01 0.03 0.12 -0.04 2.02 2.12 1r3bA7 PRO 90 HG2 0.00 0.03 0.10 -0.04 2.03 2.12 1r3bA7 PRO 90 HG3 -0.00 0.04 0.10 -0.04 2.03 2.12 1r3bA7 PRO 90 HD2 0.00 0.06 0.16 -0.04 3.68 3.86 1r3bA7 PRO 90 HD3 -0.00 0.13 0.16 -0.04 3.65 3.89 1r3bA7 ARG 91 H 0.02 0.67 0.15 -0.55 8.46 8.74 1r3bA7 ARG 91 HA 0.02 0.12 0.59 -0.75 4.34 4.32 1r3bA7 ARG 91 HB2 0.07 -0.11 -0.25 -0.04 1.90 1.57 1r3bA7 ARG 91 HB3 0.19 0.00 -0.07 -0.04 1.80 1.88 1r3bA7 ARG 91 HG2 0.04 0.32 0.06 -0.04 1.67 2.04 1r3bA7 ARG 91 HG3 0.05 -0.06 -0.10 -0.04 1.67 1.52 1r3bA7 ARG 91 HD2 0.08 0.01 0.06 -0.04 3.22 3.32 1r3bA7 ARG 91 HD3 0.05 -0.01 0.02 -0.04 3.22 3.24 1r3bA7 TYR 92 H 0.15 0.18 0.09 -0.55 8.29 8.16 1r3bA7 TYR 92 HA 0.02 0.20 0.96 -0.75 4.56 4.99 1r3bA7 TYR 92 HB2 0.01 -0.07 0.01 -0.04 3.06 2.98 1r3bA7 TYR 92 HB3 0.04 0.02 -0.10 -0.04 2.98 2.90 1r3bA7 TYR 92 HD2 0.06 -0.04 -0.16 -0.04 7.15 6.97 1r3bA7 TYR 92 HE2 0.04 -0.01 -0.03 -0.04 6.85 6.81 1r3bA7 GLU 93 H 0.02 0.27 0.18 -0.55 8.60 8.53 1r3bA7 GLU 93 HA 0.10 0.12 0.68 -0.75 4.29 4.44 1r3bA7 GLU 93 HB2 -0.01 -0.03 -0.18 -0.04 2.09 1.83 1r3bA7 GLU 93 HB3 0.02 -0.03 -0.16 -0.04 1.99 1.78 1r3bA7 GLU 93 HG2 -0.04 -0.16 -0.01 -0.04 2.34 2.09 1r3bA7 GLU 93 HG3 0.01 0.09 0.27 -0.04 2.34 2.66 1r3bA7 TYR 94 H 0.18 0.24 0.13 -0.55 8.29 8.29 1r3bA7 TYR 94 HA 0.02 0.17 0.99 -0.75 4.56 4.99 1r3bA7 TYR 94 HB2 0.07 0.01 0.05 -0.04 3.06 3.16 1r3bA7 TYR 94 HB3 0.22 0.01 -0.00 -0.04 2.98 3.16 1r3bA7 TYR 94 HD2 0.05 -0.01 -0.15 -0.04 7.15 7.00 1r3bA7 TYR 94 HE2 0.04 -0.02 -0.02 -0.04 6.85 6.81 1r3bA7 HIS 95 H -0.34 0.20 0.12 -0.55 8.41 7.85 1r3bA7 HIS 95 HA -0.14 0.15 0.88 -0.75 4.63 4.77 1r3bA7 HIS 95 HB2 -0.23 0.03 0.02 -0.04 3.26 3.03 1r3bA7 HIS 95 HB3 -0.17 -0.05 -0.12 -0.04 3.20 2.82 1r3bA7 HIS 95 HD2 0.01 0.20 -0.10 -0.04 6.97 7.03 1r3bA7 HIS 95 HE1 -0.12 -0.01 -0.00 -0.04 7.75 7.57 1r3bA7 TRP 96 H -0.29 0.07 0.06 -0.55 7.97 7.27 1r3bA7 TRP 96 HA -0.56 0.09 0.40 -0.75 4.62 3.80 1r3bA7 TRP 96 HB2 -1.34 -0.16 0.15 -0.04 3.23 1.84 1r3bA7 TRP 96 HB3 -0.37 0.02 0.05 -0.04 3.23 2.89 1r3bA7 TRP 96 HD1 0.05 0.01 -0.98 -0.04 7.22 6.26 1r3bA7 TRP 96 HE1 0.03 -0.09 -0.37 -0.04 10.20 9.72 1r3bA7 TRP 96 HE3 -0.20 0.11 0.07 -0.04 7.59 7.53 1r3bA7 TRP 96 HZ2 -0.17 0.05 -0.03 -0.04 7.44 7.25 1r3bA7 TRP 96 HZ3 -0.50 0.01 0.17 -0.04 7.13 6.77 1r3bA7 TRP 96 HH2 -0.37 0.02 -0.01 -0.04 7.19 6.80 1r3bA7 ALA 97 H -0.72 0.05 0.10 -0.55 8.40 7.29 1r3bA7 ALA 97 HA 0.10 0.16 0.54 -0.75 4.34 4.39 1r3bA7 ALA 97 HB3 0.26 -0.01 0.11 -0.04 1.41 1.73 1r3bA7 ASP 98 H 0.46 0.04 0.09 -0.55 8.40 8.44 1r3bA7 ASP 98 HA 0.18 0.27 0.77 -0.75 4.63 5.09 1r3bA7 ASP 98 HB2 0.01 -0.15 0.11 -0.04 2.71 2.64 1r3bA7 ASP 98 HB3 0.08 0.06 -0.03 -0.04 2.70 2.78 1r3bA7 GLY 99 H -0.00 0.06 0.01 -0.55 8.43 7.95 1r3bA7 GLY 99 HA2 -0.37 0.07 0.25 -0.51 4.01 3.45 1r3bA7 GLY 99 HA3 -0.14 0.15 0.39 -0.51 4.01 3.90 1r3bA7 THR 100 H -0.06 0.04 0.07 -0.55 8.28 7.78 1r3bA7 THR 100 HA -0.02 0.02 0.39 -0.75 4.39 4.03 1r3bA7 THR 100 HB 0.01 0.11 0.27 -0.04 4.32 4.67 1r3bA7 THR 100 HG23 -0.02 0.00 -0.01 -0.04 1.22 1.15 1r3bA7 ASN 101 H 0.07 0.79 0.26 -0.55 8.53 9.11 1r3bA7 ASN 101 HA 0.07 -0.02 0.45 -0.75 4.76 4.50 1r3bA7 ASN 101 HB2 0.03 -0.04 -0.26 -0.04 2.88 2.58 1r3bA7 ASN 101 HB3 0.04 0.01 -0.16 -0.04 2.79 2.65 1r3bA7 ASN 101 HD21 0.02 -0.08 0.07 -0.04 7.03 6.99 1r3bA7 ASN 101 HD22 0.02 0.91 0.41 -0.04 7.74 9.04 1r3bA7 ILE 102 H 0.09 0.08 0.02 -0.55 8.25 7.89 1r3bA7 ILE 102 HA 0.14 0.16 0.54 -0.75 4.18 4.26 1r3bA7 ILE 102 HB 0.04 -0.12 0.08 -0.04 1.89 1.85 1r3bA7 ILE 102 HG12 0.13 -0.09 -0.04 -0.04 1.49 1.45 1r3bA7 ILE 102 HG13 0.08 0.05 -0.07 -0.04 1.21 1.23 1r3bA7 ILE 102 HG23 0.01 0.02 -0.17 -0.04 0.93 0.74 1r3bA7 ILE 102 HD13 0.31 0.02 -0.24 -0.04 0.88 0.93 1r3bA7 LYS 103 H 0.04 0.04 0.00 -0.55 8.42 7.94 1r3bA7 LYS 103 HA 0.02 -0.02 0.34 -0.75 4.32 3.90 1r3bA7 LYS 103 HB2 0.04 -0.05 -0.42 -0.04 1.87 1.40 1r3bA7 LYS 103 HB3 0.03 0.09 0.24 -0.04 1.79 2.11 1r3bA7 LYS 103 HG2 0.02 -0.01 -0.06 -0.04 1.46 1.37 1r3bA7 LYS 103 HG3 0.02 -0.04 -0.04 -0.04 1.46 1.36 1r3bA7 LYS 103 HD2 0.02 0.00 -0.05 -0.04 1.69 1.62 1r3bA7 LYS 103 HD3 0.02 0.02 -0.05 -0.04 1.68 1.64 1r3bA7 LYS 103 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.91 1r3bA7 LYS 103 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.91 1r3bA7 LYS 104 H 0.03 0.68 0.26 -0.55 8.42 8.84 1r3bA7 LYS 104 HA 0.01 0.03 0.42 -0.75 4.32 4.03 1r3bA7 LYS 104 HB2 0.01 0.01 0.08 -0.04 1.87 1.93 1r3bA7 LYS 104 HB3 0.02 -0.05 0.12 -0.04 1.79 1.84 1r3bA7 LYS 104 HG2 0.05 0.20 0.10 -0.04 1.46 1.76 1r3bA7 LYS 104 HG3 0.02 0.08 -0.14 -0.04 1.46 1.37 1r3bA7 LYS 104 HD2 0.05 -0.04 0.06 -0.04 1.69 1.71 1r3bA7 LYS 104 HD3 0.08 -0.00 0.05 -0.04 1.68 1.77 1r3bA7 LYS 104 HE2 0.06 -0.02 0.01 -0.04 2.99 3.00 1r3bA7 LYS 104 HE3 0.02 0.05 -0.00 -0.04 2.99 3.01 1r3bA7 PRO 105 HA -0.04 0.04 0.31 -0.51 4.44 4.23 1r3bA7 PRO 105 HB2 -0.04 0.06 -0.15 -0.04 2.28 2.11 1r3bA7 PRO 105 HB3 -0.03 0.02 0.06 -0.04 2.02 2.03 1r3bA7 PRO 105 HG2 -0.02 0.02 -0.02 -0.04 2.03 1.96 1r3bA7 PRO 105 HG3 -0.02 0.03 0.03 -0.04 2.03 2.04 1r3bA7 PRO 105 HD2 -0.00 0.06 0.19 -0.04 3.68 3.89 1r3bA7 PRO 105 HD3 -0.01 0.15 0.16 -0.04 3.65 3.91 1r3bA7 ILE 106 H -0.09 0.10 0.06 -0.55 8.25 7.77 1r3bA7 ILE 106 HA -0.14 0.08 0.39 -0.75 4.18 3.75 1r3bA7 ILE 106 HB -0.14 -0.01 0.13 -0.04 1.89 1.83 1r3bA7 ILE 106 HG12 -0.46 0.02 -0.04 -0.04 1.49 0.97 1r3bA7 ILE 106 HG13 -0.18 -0.01 0.01 -0.04 1.21 1.00 1r3bA7 ILE 106 HG23 -0.24 -0.00 -0.20 -0.04 0.93 0.44 1r3bA7 ILE 106 HD13 -0.17 0.00 0.00 -0.04 0.88 0.67 1r3bA7 LYS 107 H -0.12 0.30 0.13 -0.55 8.42 8.18 1r3bA7 LYS 107 HA -0.08 0.15 0.80 -0.75 4.32 4.43 1r3bA7 LYS 107 HB2 -0.05 0.05 -0.26 -0.04 1.87 1.57 1r3bA7 LYS 107 HB3 -0.06 -0.03 0.06 -0.04 1.79 1.72 1r3bA7 LYS 107 HG2 -0.03 -0.03 -0.09 -0.04 1.46 1.27 1r3bA7 LYS 107 HG3 -0.05 -0.03 -0.13 -0.04 1.46 1.21 1r3bA7 LYS 107 HD2 -0.03 -0.02 -0.06 -0.04 1.69 1.53 1r3bA7 LYS 107 HD3 -0.05 0.18 -0.07 -0.04 1.68 1.70 1r3bA7 LYS 107 HE2 -0.03 -0.00 -0.11 -0.04 2.99 2.81 1r3bA7 LYS 107 HE3 -0.03 0.00 -0.16 -0.04 2.99 2.76 1r3bA7 CYS 108 H -0.11 0.27 0.02 -0.55 8.50 8.13 1r3bA7 CYS 108 HA -0.31 0.11 0.93 -0.75 4.58 4.55 1r3bA7 CYS 108 HB2 -0.16 0.04 0.01 -0.04 2.97 2.83 1r3bA7 CYS 108 HB3 -0.53 0.00 -0.12 -0.04 2.97 2.29 1r3bA7 SER 109 H -0.10 0.09 0.07 -0.55 8.46 7.98 1r3bA7 SER 109 HA -0.05 0.32 0.84 -0.75 4.49 4.85 1r3bA7 SER 109 HB2 -0.02 -0.10 0.03 -0.04 3.95 3.82 1r3bA7 SER 109 HB3 -0.02 0.02 0.14 -0.04 3.93 4.03 1r3bA7 ALA 110 H -0.02 0.20 0.13 -0.55 8.40 8.16 1r3bA7 ALA 110 HA -0.01 0.10 0.40 -0.75 4.34 4.08 1r3bA7 ALA 110 HB3 -0.00 0.05 0.10 -0.04 1.41 1.51 1r3bA7 PRO 111 HA 0.06 0.15 0.37 -0.51 4.44 4.50 1r3bA7 PRO 111 HB2 0.04 0.06 -0.07 -0.04 2.28 2.27 1r3bA7 PRO 111 HB3 0.04 0.11 0.08 -0.04 2.02 2.21 1r3bA7 PRO 111 HG2 0.02 -0.01 -0.01 -0.04 2.03 1.99 1r3bA7 PRO 111 HG3 0.02 0.11 0.04 -0.04 2.03 2.16 1r3bA7 PRO 111 HD2 0.01 -0.09 0.14 -0.04 3.68 3.69 1r3bA7 PRO 111 HD3 0.02 0.21 0.13 -0.04 3.65 3.96 1r3bA7 LYS 112 H 0.03 0.03 -0.60 -0.55 8.42 7.32 1r3bA7 LYS 112 HA 0.08 0.15 0.56 -0.75 4.32 4.35 1r3bA7 LYS 112 HB2 -0.06 -0.26 0.10 -0.04 1.87 1.61 1r3bA7 LYS 112 HB3 -0.11 0.09 0.02 -0.04 1.79 1.75 1r3bA7 LYS 112 HG2 -0.01 0.11 0.01 -0.04 1.46 1.53 1r3bA7 LYS 112 HG3 0.05 0.06 -0.02 -0.04 1.46 1.51 1r3bA7 LYS 112 HD2 0.02 -0.14 -0.16 -0.04 1.69 1.37 1r3bA7 LYS 112 HD3 -0.01 -0.05 -0.03 -0.04 1.68 1.55 1r3bA7 LYS 112 HE2 0.01 0.03 -0.04 -0.04 2.99 2.94 1r3bA7 LYS 112 HE3 0.03 0.05 -0.05 -0.04 2.99 2.98 1r3bA7 TYR 113 H 0.10 0.56 -0.11 -0.55 8.29 8.29 1r3bA7 TYR 113 HA -0.07 0.01 0.39 -0.75 4.56 4.13 1r3bA7 TYR 113 HB2 -0.07 0.28 0.16 -0.04 3.06 3.39 1r3bA7 TYR 113 HB3 -0.03 0.02 0.08 -0.04 2.98 3.00 1r3bA7 TYR 113 HD2 -0.08 -0.01 -0.05 -0.04 7.15 6.97 1r3bA7 TYR 113 HE2 0.00 0.10 0.02 -0.04 6.85 6.93 1r3bA7 ILE 114 H 0.10 0.37 -0.26 -0.55 8.25 7.92 1r3bA7 ILE 114 HA -0.11 0.04 0.39 -0.75 4.18 3.74 1r3bA7 ILE 114 HB -0.01 0.10 0.10 -0.04 1.89 2.04 1r3bA7 ILE 114 HG12 -0.12 0.06 0.00 -0.04 1.49 1.39 1r3bA7 ILE 114 HG13 -0.92 -0.03 0.01 -0.04 1.21 0.23 1r3bA7 ILE 114 HG23 -0.17 0.01 -0.17 -0.04 0.93 0.56 1r3bA7 ILE 114 HD13 0.08 0.01 -0.02 -0.04 0.88 0.92 1r3bA7 ASP 115 H 0.08 0.31 -0.17 -0.55 8.40 8.07 1r3bA7 ASP 115 HA 0.11 0.03 0.35 -0.75 4.63 4.37 1r3bA7 ASP 115 HB2 0.11 0.12 0.18 -0.04 2.71 3.08 1r3bA7 ASP 115 HB3 0.20 0.04 -0.00 -0.04 2.70 2.90 1r3bA7 TYR 116 H 0.25 0.49 -0.50 -0.55 8.29 7.98 1r3bA7 TYR 116 HA 0.57 -0.00 0.47 -0.75 4.56 4.85 1r3bA7 TYR 116 HB2 -0.10 0.17 0.21 -0.04 3.06 3.30 1r3bA7 TYR 116 HB3 -0.13 -0.02 0.03 -0.04 2.98 2.81 1r3bA7 TYR 116 HD2 -0.31 -0.00 -0.01 -0.04 7.15 6.79 1r3bA7 TYR 116 HE2 -0.78 -0.05 0.01 -0.04 6.85 5.99 1r3bA7 LEU 117 H 0.13 0.72 0.05 -0.55 8.37 8.71 1r3bA7 LEU 117 HA 0.31 -0.03 0.41 -0.75 4.35 4.28 1r3bA7 LEU 117 HB2 -0.02 0.11 0.16 -0.04 1.64 1.84 1r3bA7 LEU 117 HB3 0.09 0.08 0.09 -0.04 1.64 1.86 1r3bA7 LEU 117 HG 0.26 -0.03 -0.08 -0.04 1.64 1.75 1r3bA7 LEU 117 HD13 0.09 -0.01 -0.00 -0.04 0.93 0.97 1r3bA7 LEU 117 HD23 0.11 -0.00 -0.14 -0.04 0.89 0.82 1r3bA7 MET 118 H 0.18 0.51 -0.21 -0.55 8.47 8.41 1r3bA7 MET 118 HA 0.33 0.06 0.52 -0.75 4.52 4.67 1r3bA7 MET 118 HB2 0.18 -0.02 0.07 -0.04 2.15 2.34 1r3bA7 MET 118 HB3 0.11 -0.00 0.06 -0.04 2.03 2.16 1r3bA7 MET 118 HG2 0.14 0.07 0.13 -0.04 2.63 2.92 1r3bA7 MET 118 HG3 0.14 0.02 -0.18 -0.04 2.56 2.50 1r3bA7 MET 118 HE3 -0.01 0.05 -0.14 -0.04 2.10 1.95 1r3bA7 THR 119 H 0.25 0.29 -0.46 -0.55 8.28 7.82 1r3bA7 THR 119 HA 0.04 0.09 0.63 -0.75 4.39 4.40 1r3bA7 THR 119 HB 0.37 0.08 0.34 -0.04 4.32 5.07 1r3bA7 THR 119 HG23 -0.17 -0.02 -0.12 -0.04 1.22 0.87 1r3bA7 TRP 120 H 0.12 0.71 0.18 -0.55 7.97 8.44 1r3bA7 TRP 120 HA -0.96 0.04 0.38 -0.75 4.62 3.32 1r3bA7 TRP 120 HB2 -1.67 0.08 0.16 -0.04 3.23 1.75 1r3bA7 TRP 120 HB3 0.00 0.18 0.18 -0.04 3.23 3.55 1r3bA7 TRP 120 HD1 -0.55 0.31 0.10 -0.04 7.22 7.04 1r3bA7 TRP 120 HE1 -0.06 -0.06 0.08 -0.04 10.20 10.12 1r3bA7 TRP 120 HE3 0.04 0.20 0.04 -0.04 7.59 7.83 1r3bA7 TRP 120 HZ2 0.01 -0.03 -0.00 -0.04 7.44 7.38 1r3bA7 TRP 120 HZ3 0.07 0.05 0.02 -0.04 7.13 7.22 1r3bA7 TRP 120 HH2 0.04 -0.03 -0.14 -0.04 7.19 7.01 1r3bA7 VAL 121 H 0.02 0.30 -0.53 -0.55 8.24 7.48 1r3bA7 VAL 121 HA -1.14 0.02 0.46 -0.75 4.13 2.71 1r3bA7 VAL 121 HB -0.45 -0.05 -0.02 -0.04 2.12 1.56 1r3bA7 VAL 121 HG13 0.07 0.04 0.08 -0.04 0.97 1.12 1r3bA7 VAL 121 HG23 0.15 -0.01 -0.02 -0.04 0.95 1.03 1r3bA7 GLN 122 H -0.29 0.32 -0.35 -0.55 8.47 7.61 1r3bA7 GLN 122 HA -0.61 0.02 0.47 -0.75 4.36 3.47 1r3bA7 GLN 122 HB2 -0.01 0.26 0.18 -0.04 2.15 2.54 1r3bA7 GLN 122 HB3 -0.10 0.05 0.03 -0.04 2.02 1.96 1r3bA7 GLN 122 HG2 -0.07 -0.05 -0.02 -0.04 2.40 2.21 1r3bA7 GLN 122 HG3 -0.00 -0.03 0.01 -0.04 2.39 2.33 1r3bA7 GLN 122 HE21 0.32 -0.02 -0.04 -0.04 6.97 7.19 1r3bA7 GLN 122 HE22 0.14 -0.01 -0.05 -0.04 7.69 7.72 1r3bA7 ASP 123 H -0.40 0.35 -0.50 -0.55 8.40 7.30 1r3bA7 ASP 123 HA -0.22 0.06 0.27 -0.75 4.63 4.00 1r3bA7 ASP 123 HB2 -0.45 0.08 0.05 -0.04 2.71 2.35 1r3bA7 ASP 123 HB3 -0.44 0.04 0.01 -0.04 2.70 2.27 1r3bA7 GLN 124 H -0.37 0.30 -0.30 -0.55 8.47 7.55 1r3bA7 GLN 124 HA -0.11 0.12 0.54 -0.75 4.36 4.16 1r3bA7 GLN 124 HB2 -0.13 0.03 -0.02 -0.04 2.15 1.98 1r3bA7 GLN 124 HB3 -0.27 -0.05 0.04 -0.04 2.02 1.70 1r3bA7 GLN 124 HG2 -0.30 0.15 0.12 -0.04 2.40 2.33 1r3bA7 GLN 124 HG3 0.14 -0.01 -0.06 -0.04 2.39 2.42 1r3bA7 GLN 124 HE21 -0.67 0.04 0.08 -0.04 6.97 6.38 1r3bA7 GLN 124 HE22 -0.80 -0.10 0.02 -0.04 7.69 6.77 1r3bA7 LEU 125 H -0.22 0.22 -0.21 -0.55 8.37 7.62 1r3bA7 LEU 125 HA -0.24 0.04 0.35 -0.75 4.35 3.74 1r3bA7 LEU 125 HB2 -0.29 0.08 0.06 -0.04 1.64 1.44 1r3bA7 LEU 125 HB3 -0.23 -0.03 0.11 -0.04 1.64 1.45 1r3bA7 LEU 125 HG -0.40 0.15 0.16 -0.04 1.64 1.51 1r3bA7 LEU 125 HD13 -1.28 -0.01 -0.24 -0.04 0.93 -0.63 1r3bA7 LEU 125 HD23 -0.23 -0.02 -0.05 -0.04 0.89 0.54 1r3bA7 ASP 126 H -0.13 0.24 -0.84 -0.55 8.40 7.11 1r3bA7 ASP 126 HA -0.08 0.12 0.81 -0.75 4.63 4.73 1r3bA7 ASP 126 HB2 -0.10 0.16 -0.02 -0.04 2.71 2.71 1r3bA7 ASP 126 HB3 -0.09 -0.03 -0.02 -0.04 2.70 2.52 1r3bA7 ASP 127 H -0.05 0.33 -0.40 -0.55 8.40 7.74 1r3bA7 ASP 127 HA -0.05 0.11 1.00 -0.75 4.63 4.93 1r3bA7 ASP 127 HB2 -0.09 0.08 0.24 -0.04 2.71 2.89 1r3bA7 ASP 127 HB3 -0.08 -0.18 0.10 -0.04 2.70 2.50 1r3bA7 GLU 128 H -0.04 0.26 -0.02 -0.55 8.60 8.25 1r3bA7 GLU 128 HA 0.03 0.17 0.42 -0.75 4.29 4.16 1r3bA7 GLU 128 HB2 -0.07 0.07 0.07 -0.04 2.09 2.12 1r3bA7 GLU 128 HB3 -0.05 -0.02 0.04 -0.04 1.99 1.91 1r3bA7 GLU 128 HG2 -0.06 -0.04 -0.07 -0.04 2.34 2.13 1r3bA7 GLU 128 HG3 -0.07 0.05 0.12 -0.04 2.34 2.40 1r3bA7 THR 129 H -0.06 0.07 -0.38 -0.55 8.28 7.36 1r3bA7 THR 129 HA -0.08 0.06 0.30 -0.75 4.39 3.93 1r3bA7 THR 129 HB -0.06 0.02 0.04 -0.04 4.32 4.28 1r3bA7 THR 129 HG23 -0.05 -0.00 0.03 -0.04 1.22 1.16 1r3bA7 LEU 130 H -0.12 0.35 -0.57 -0.55 8.37 7.49 1r3bA7 LEU 130 HA -0.21 0.18 0.83 -0.75 4.35 4.39 1r3bA7 LEU 130 HB2 -0.26 -0.09 0.13 -0.04 1.64 1.38 1r3bA7 LEU 130 HB3 -0.16 -0.03 -0.03 -0.04 1.64 1.38 1r3bA7 LEU 130 HG -0.16 0.42 0.09 -0.04 1.64 1.94 1r3bA7 LEU 130 HD13 -0.54 -0.01 -0.09 -0.04 0.93 0.26 1r3bA7 LEU 130 HD23 -0.16 -0.02 -0.04 -0.04 0.89 0.63 1r3bA7 PHE 131 H -0.18 0.66 -0.32 -0.55 8.34 7.95 1r3bA7 PHE 131 HA -1.11 0.10 0.95 -0.75 4.62 3.81 1r3bA7 PHE 131 HB2 -0.28 -0.02 0.15 -0.04 3.15 2.96 1r3bA7 PHE 131 HB3 -0.34 -0.02 0.23 -0.04 3.06 2.89 1r3bA7 PHE 131 HD2 -0.33 0.17 -0.05 -0.04 7.28 7.03 1r3bA7 PHE 131 HE2 0.06 -0.14 -0.24 -0.04 7.38 7.02 1r3bA7 PHE 131 HZ 0.06 -0.05 -0.04 -0.04 7.32 7.24 1r3bA7 PRO 132 HA -0.19 0.14 0.47 -0.51 4.44 4.36 1r3bA7 PRO 132 HB2 -0.09 -0.08 0.05 -0.04 2.28 2.12 1r3bA7 PRO 132 HB3 -0.16 0.09 0.04 -0.04 2.02 1.96 1r3bA7 PRO 132 HG2 -0.12 -0.06 -0.11 -0.04 2.03 1.70 1r3bA7 PRO 132 HG3 -0.17 0.07 -0.02 -0.04 2.03 1.87 1r3bA7 PRO 132 HD2 -1.89 0.05 0.01 -0.04 3.68 1.81 1r3bA7 PRO 132 HD3 -0.53 0.11 -0.55 -0.04 3.65 2.63 1r3bA7 SER 133 H -0.05 0.16 0.06 -0.55 8.46 8.09 1r3bA7 SER 133 HA 0.09 0.19 0.90 -0.75 4.49 4.92 1r3bA7 SER 133 HB2 -0.01 -0.01 0.15 -0.04 3.95 4.05 1r3bA7 SER 133 HB3 0.02 -0.02 0.11 -0.04 3.93 4.01 1r3bA7 LYS 134 H 0.31 0.29 -0.01 -0.55 8.42 8.46 1r3bA7 LYS 134 HA 0.06 0.19 0.94 -0.75 4.32 4.75 1r3bA7 LYS 134 HB2 0.21 -0.05 -0.18 -0.04 1.87 1.81 1r3bA7 LYS 134 HB3 0.06 0.10 -0.13 -0.04 1.79 1.78 1r3bA7 LYS 134 HG2 0.04 0.02 -0.07 -0.04 1.46 1.41 1r3bA7 LYS 134 HG3 0.05 0.03 0.08 -0.04 1.46 1.58 1r3bA7 LYS 134 HD2 0.04 0.01 -0.04 -0.04 1.69 1.66 1r3bA7 LYS 134 HD3 0.09 -0.05 -0.11 -0.04 1.68 1.58 1r3bA7 LYS 134 HE2 0.07 0.01 -0.24 -0.04 2.99 2.79 1r3bA7 LYS 134 HE3 0.03 -0.01 -0.15 -0.04 2.99 2.82 1r3bA7 ILE 135 H 0.03 0.26 0.18 -0.55 8.25 8.17 1r3bA7 ILE 135 HA 0.02 0.08 0.97 -0.75 4.18 4.50 1r3bA7 ILE 135 HB 0.03 0.02 -0.08 -0.04 1.89 1.82 1r3bA7 ILE 135 HG12 0.03 -0.20 0.16 -0.04 1.49 1.44 1r3bA7 ILE 135 HG13 0.02 0.03 0.04 -0.04 1.21 1.26 1r3bA7 ILE 135 HG23 0.02 0.03 0.02 -0.04 0.93 0.96 1r3bA7 ILE 135 HD13 0.02 0.01 -0.16 -0.04 0.88 0.70 1r3bA7 GLY 136 H 0.01 0.06 0.10 -0.55 8.43 8.05 1r3bA7 GLY 136 HA2 0.01 0.02 0.41 -0.51 4.01 3.94 1r3bA7 GLY 136 HA3 0.01 0.22 0.77 -0.51 4.01 4.49 1r3bA7 VAL 137 H -0.00 0.24 -0.56 -0.55 8.24 7.37 1r3bA7 VAL 137 HA -0.01 0.21 0.89 -0.75 4.13 4.47 1r3bA7 VAL 137 HB 0.00 0.09 0.02 -0.04 2.12 2.19 1r3bA7 VAL 137 HG13 0.00 -0.01 -0.14 -0.04 0.97 0.78 1r3bA7 VAL 137 HG23 0.01 -0.00 -0.09 -0.04 0.95 0.82 1r3bA7 PRO 138 HA -0.05 0.06 0.44 -0.51 4.44 4.38 1r3bA7 PRO 138 HB2 0.05 -0.12 0.11 -0.04 2.28 2.28 1r3bA7 PRO 138 HB3 -0.01 -0.01 0.16 -0.04 2.02 2.11 1r3bA7 PRO 138 HG2 0.01 0.12 0.07 -0.04 2.03 2.19 1r3bA7 PRO 138 HG3 -0.01 0.02 0.10 -0.04 2.03 2.10 1r3bA7 PRO 138 HD2 -0.00 0.15 0.20 -0.04 3.68 3.99 1r3bA7 PRO 138 HD3 -0.02 0.18 0.18 -0.04 3.65 3.95 1r3bA7 PHE 139 H -0.58 0.05 0.19 -0.55 8.34 7.45 1r3bA7 PHE 139 HA -0.09 0.13 0.30 -0.75 4.62 4.21 1r3bA7 PHE 139 HB2 -0.21 -0.18 0.08 -0.04 3.15 2.80 1r3bA7 PHE 139 HB3 -0.21 0.18 0.06 -0.04 3.06 3.04 1r3bA7 PHE 139 HD2 -0.53 -0.04 0.04 -0.04 7.28 6.71 1r3bA7 PHE 139 HE2 -0.76 -0.12 0.02 -0.04 7.38 6.48 1r3bA7 PHE 139 HZ -0.37 0.02 0.02 -0.04 7.32 6.95 1r3bA7 PRO 140 HA 0.03 0.08 0.38 -0.51 4.44 4.42 1r3bA7 PRO 140 HB2 -0.00 0.04 0.23 -0.04 2.28 2.51 1r3bA7 PRO 140 HB3 0.01 0.03 0.14 -0.04 2.02 2.16 1r3bA7 PRO 140 HG2 -0.03 0.07 0.12 -0.04 2.03 2.15 1r3bA7 PRO 140 HG3 -0.01 0.05 0.10 -0.04 2.03 2.13 1r3bA7 PRO 140 HD2 0.07 0.10 0.16 -0.04 3.68 3.97 1r3bA7 PRO 140 HD3 0.08 0.13 0.14 -0.04 3.65 3.95 1r3bA7 LYS 141 H 0.04 0.47 0.29 -0.55 8.42 8.66 1r3bA7 LYS 141 HA 0.01 0.08 0.41 -0.75 4.32 4.07 1r3bA7 LYS 141 HB2 -0.01 0.00 -0.53 -0.04 1.87 1.30 1r3bA7 LYS 141 HB3 0.00 -0.10 -0.00 -0.04 1.79 1.65 1r3bA7 LYS 141 HG2 -0.02 0.28 0.28 -0.04 1.46 1.96 1r3bA7 LYS 141 HG3 -0.05 -0.04 0.01 -0.04 1.46 1.35 1r3bA7 LYS 141 HD2 -0.00 -0.04 -0.01 -0.04 1.69 1.60 1r3bA7 LYS 141 HD3 0.01 -0.05 -0.05 -0.04 1.68 1.55 1r3bA7 LYS 141 HE2 0.02 -0.03 0.01 -0.04 2.99 2.94 1r3bA7 LYS 141 HE3 0.01 0.01 0.05 -0.04 2.99 3.02 1r3bA7 ASN 142 H 0.06 0.15 0.03 -0.55 8.53 8.22 1r3bA7 ASN 142 HA 0.04 0.08 0.42 -0.75 4.76 4.55 1r3bA7 ASN 142 HB2 0.05 0.05 -0.27 -0.04 2.88 2.66 1r3bA7 ASN 142 HB3 0.05 -0.20 0.23 -0.04 2.79 2.83 1r3bA7 ASN 142 HD21 0.04 -0.00 0.07 -0.04 7.03 7.10 1r3bA7 ASN 142 HD22 0.05 -0.05 -0.05 -0.04 7.74 7.65 1r3bA7 PHE 143 H 0.13 0.30 0.14 -0.55 8.34 8.37 1r3bA7 PHE 143 HA -0.09 0.16 0.43 -0.75 4.62 4.36 1r3bA7 PHE 143 HB2 -0.19 0.07 0.25 -0.04 3.15 3.25 1r3bA7 PHE 143 HB3 -0.32 -0.11 0.24 -0.04 3.06 2.83 1r3bA7 PHE 143 HD2 -0.33 -0.03 0.06 -0.04 7.28 6.94 1r3bA7 PHE 143 HE2 0.06 0.05 0.08 -0.04 7.38 7.52 1r3bA7 PHE 143 HZ 0.09 -0.05 0.08 -0.04 7.32 7.39 1r3bA7 MET 144 H -0.03 0.07 -0.09 -0.55 8.47 7.88 1r3bA7 MET 144 HA -0.31 0.16 0.50 -0.75 4.52 4.13 1r3bA7 MET 144 HB2 -0.05 -0.04 0.13 -0.04 2.15 2.14 1r3bA7 MET 144 HB3 -0.07 0.09 -0.03 -0.04 2.03 1.97 1r3bA7 MET 144 HG2 -0.13 -0.09 -0.00 -0.04 2.63 2.36 1r3bA7 MET 144 HG3 -0.06 0.07 0.03 -0.04 2.56 2.57 1r3bA7 MET 144 HE3 -0.06 0.01 -0.03 -0.04 2.10 1.98 1r3bA7 SER 145 H -0.02 0.01 -0.15 -0.55 8.46 7.74 1r3bA7 SER 145 HA 0.00 0.10 0.44 -0.75 4.49 4.28 1r3bA7 SER 145 HB2 0.02 -0.01 0.15 -0.04 3.95 4.07 1r3bA7 SER 145 HB3 0.04 0.05 0.12 -0.04 3.93 4.10 1r3bA7 VAL 146 H 0.01 0.87 -0.01 -0.55 8.24 8.57 1r3bA7 VAL 146 HA 0.16 -0.01 0.41 -0.75 4.13 3.93 1r3bA7 VAL 146 HB 0.04 0.13 0.10 -0.04 2.12 2.35 1r3bA7 VAL 146 HG13 -0.05 0.03 -0.07 -0.04 0.97 0.84 1r3bA7 VAL 146 HG23 0.04 -0.02 0.03 -0.04 0.95 0.95 1r3bA7 ALA 147 H -0.13 0.34 -0.41 -0.55 8.40 7.65 1r3bA7 ALA 147 HA -0.12 0.01 0.39 -0.75 4.34 3.86 1r3bA7 ALA 147 HB3 -0.29 0.09 0.14 -0.04 1.41 1.30 1r3bA7 LYS 148 H -0.00 0.36 -0.40 -0.55 8.42 7.82 1r3bA7 LYS 148 HA 0.05 0.09 0.57 -0.75 4.32 4.28 1r3bA7 LYS 148 HB2 0.04 0.18 0.25 -0.04 1.87 2.30 1r3bA7 LYS 148 HB3 0.07 -0.02 0.01 -0.04 1.79 1.80 1r3bA7 LYS 148 HG2 0.01 -0.00 0.01 -0.04 1.46 1.43 1r3bA7 LYS 148 HG3 0.01 0.02 0.05 -0.04 1.46 1.49 1r3bA7 LYS 148 HD2 0.03 -0.01 0.01 -0.04 1.69 1.68 1r3bA7 LYS 148 HD3 0.05 -0.01 0.01 -0.04 1.68 1.69 1r3bA7 LYS 148 HE2 0.04 0.03 -0.00 -0.04 2.99 3.01 1r3bA7 LYS 148 HE3 0.05 -0.04 0.00 -0.04 2.99 2.96 1r3bA7 THR 149 H 0.12 0.46 0.10 -0.55 8.28 8.40 1r3bA7 THR 149 HA 0.15 0.04 0.40 -0.75 4.39 4.23 1r3bA7 THR 149 HB 0.13 0.02 0.12 -0.04 4.32 4.54 1r3bA7 THR 149 HG23 0.31 0.08 0.13 -0.04 1.22 1.70 1r3bA7 ILE 150 H 0.24 0.67 -0.19 -0.55 8.25 8.41 1r3bA7 ILE 150 HA 0.52 0.02 0.46 -0.75 4.18 4.42 1r3bA7 ILE 150 HB 0.04 0.03 0.10 -0.04 1.89 2.02 1r3bA7 ILE 150 HG12 0.11 -0.00 -0.16 -0.04 1.49 1.40 1r3bA7 ILE 150 HG13 0.15 -0.04 0.07 -0.04 1.21 1.35 1r3bA7 ILE 150 HG23 0.01 -0.01 0.05 -0.04 0.93 0.94 1r3bA7 ILE 150 HD13 -0.26 -0.00 -0.00 -0.04 0.88 0.57 1r3bA7 LEU 151 H 0.14 0.44 -0.17 -0.55 8.37 8.23 1r3bA7 LEU 151 HA 0.31 -0.01 0.46 -0.75 4.35 4.36 1r3bA7 LEU 151 HB2 0.10 0.26 0.31 -0.04 1.64 2.27 1r3bA7 LEU 151 HB3 0.21 -0.03 0.01 -0.04 1.64 1.79 1r3bA7 LEU 151 HG -0.05 -0.02 0.04 -0.04 1.64 1.56 1r3bA7 LEU 151 HD13 -0.01 -0.05 -0.02 -0.04 0.93 0.81 1r3bA7 LEU 151 HD23 -0.17 -0.03 0.06 -0.04 0.89 0.71 1r3bA7 LYS 152 H 0.21 0.74 -0.13 -0.55 8.42 8.68 1r3bA7 LYS 152 HA 0.29 0.08 0.51 -0.75 4.32 4.45 1r3bA7 LYS 152 HB2 0.16 -0.01 0.08 -0.04 1.87 2.07 1r3bA7 LYS 152 HB3 0.16 -0.00 0.11 -0.04 1.79 2.01 1r3bA7 LYS 152 HG2 0.13 -0.03 -0.13 -0.04 1.46 1.39 1r3bA7 LYS 152 HG3 0.17 0.00 0.08 -0.04 1.46 1.67 1r3bA7 LYS 152 HD2 0.11 -0.03 -0.02 -0.04 1.69 1.72 1r3bA7 LYS 152 HD3 0.10 -0.04 -0.02 -0.04 1.68 1.68 1r3bA7 LYS 152 HE2 0.14 0.01 0.06 -0.04 2.99 3.16 1r3bA7 LYS 152 HE3 0.14 0.03 0.08 -0.04 2.99 3.20 1r3bA7 ARG 153 H 0.23 0.64 -0.13 -0.55 8.46 8.65 1r3bA7 ARG 153 HA 0.14 0.02 0.49 -0.75 4.34 4.24 1r3bA7 ARG 153 HB2 0.28 0.13 0.29 -0.04 1.90 2.56 1r3bA7 ARG 153 HB3 0.17 -0.08 0.01 -0.04 1.80 1.87 1r3bA7 ARG 153 HG2 0.06 -0.06 0.05 -0.04 1.67 1.67 1r3bA7 ARG 153 HG3 0.11 0.08 0.12 -0.04 1.67 1.94 1r3bA7 ARG 153 HD2 -0.15 -0.06 -0.10 -0.04 3.22 2.87 1r3bA7 ARG 153 HD3 -0.14 -0.02 -0.02 -0.04 3.22 3.00 1r3bA7 LEU 154 H 0.29 0.66 0.02 -0.55 8.37 8.80 1r3bA7 LEU 154 HA 0.22 0.00 0.40 -0.75 4.35 4.22 1r3bA7 LEU 154 HB2 0.39 0.10 0.15 -0.04 1.64 2.24 1r3bA7 LEU 154 HB3 0.30 -0.06 -0.03 -0.04 1.64 1.81 1r3bA7 LEU 154 HG 0.32 0.04 0.11 -0.04 1.64 2.07 1r3bA7 LEU 154 HD13 0.33 -0.02 -0.03 -0.04 0.93 1.16 1r3bA7 LEU 154 HD23 0.25 -0.02 -0.05 -0.04 0.89 1.04 1r3bA7 PHE 155 H 0.35 0.47 -0.21 -0.55 8.34 8.40 1r3bA7 PHE 155 HA -0.47 -0.02 0.36 -0.75 4.62 3.73 1r3bA7 PHE 155 HB2 -0.10 0.05 0.17 -0.04 3.15 3.23 1r3bA7 PHE 155 HB3 0.06 0.10 0.12 -0.04 3.06 3.30 1r3bA7 PHE 155 HD2 -0.45 -0.02 0.03 -0.04 7.28 6.79 1r3bA7 PHE 155 HE2 0.06 -0.07 -0.05 -0.04 7.38 7.28 1r3bA7 PHE 155 HZ 0.14 -0.04 0.01 -0.04 7.32 7.40 1r3bA7 ARG 156 H 0.16 0.31 -0.65 -0.55 8.46 7.73 1r3bA7 ARG 156 HA -0.10 0.02 0.49 -0.75 4.34 4.00 1r3bA7 ARG 156 HB2 0.11 0.31 0.32 -0.04 1.90 2.60 1r3bA7 ARG 156 HB3 0.09 -0.07 0.05 -0.04 1.80 1.83 1r3bA7 ARG 156 HG2 0.02 -0.09 0.07 -0.04 1.67 1.63 1r3bA7 ARG 156 HG3 0.06 0.07 0.07 -0.04 1.67 1.84 1r3bA7 ARG 156 HD2 0.06 -0.01 0.01 -0.04 3.22 3.24 1r3bA7 ARG 156 HD3 0.04 -0.06 0.00 -0.04 3.22 3.16 1r3bA7 VAL 157 H 0.14 0.59 0.06 -0.55 8.24 8.49 1r3bA7 VAL 157 HA 0.16 0.00 0.45 -0.75 4.13 3.99 1r3bA7 VAL 157 HB 0.15 0.01 0.12 -0.04 2.12 2.36 1r3bA7 VAL 157 HG13 0.18 0.04 0.10 -0.04 0.97 1.25 1r3bA7 VAL 157 HG23 0.19 -0.02 -0.00 -0.04 0.95 1.07 1r3bA7 TYR 158 H 0.24 0.65 -0.20 -0.55 8.29 8.43 1r3bA7 TYR 158 HA 0.13 0.01 0.42 -0.75 4.56 4.37 1r3bA7 TYR 158 HB2 0.08 -0.03 0.06 -0.04 3.06 3.13 1r3bA7 TYR 158 HB3 -0.00 0.17 0.09 -0.04 2.98 3.20 1r3bA7 TYR 158 HD2 -0.02 0.12 -0.08 -0.04 7.15 7.13 1r3bA7 TYR 158 HE2 0.33 0.02 -0.05 -0.04 6.85 7.11 1r3bA7 ALA 159 H 0.06 0.42 -0.38 -0.55 8.40 7.96 1r3bA7 ALA 159 HA -0.16 0.01 0.42 -0.75 4.34 3.86 1r3bA7 ALA 159 HB3 -0.22 0.07 0.09 -0.04 1.41 1.31 1r3bA7 HIS 160 H 0.09 0.46 -0.18 -0.55 8.41 8.24 1r3bA7 HIS 160 HA -0.11 0.02 0.39 -0.75 4.63 4.17 1r3bA7 HIS 160 HB2 0.03 0.07 0.12 -0.04 3.26 3.44 1r3bA7 HIS 160 HB3 0.01 0.07 0.13 -0.04 3.20 3.36 1r3bA7 HIS 160 HD2 0.06 0.01 -0.04 -0.04 6.97 6.96 1r3bA7 HIS 160 HE1 0.02 -0.00 -0.09 -0.04 7.75 7.63 1r3bA7 ILE 161 H 0.05 0.50 -0.08 -0.55 8.25 8.17 1r3bA7 ILE 161 HA -0.01 0.00 0.37 -0.75 4.18 3.79 1r3bA7 ILE 161 HB -0.10 -0.02 -0.01 -0.04 1.89 1.71 1r3bA7 ILE 161 HG12 0.01 0.19 0.25 -0.04 1.49 1.90 1r3bA7 ILE 161 HG13 -0.23 0.13 -0.00 -0.04 1.21 1.06 1r3bA7 ILE 161 HG23 -0.21 0.03 0.04 -0.04 0.93 0.76 1r3bA7 ILE 161 HD13 -0.04 -0.03 -0.05 -0.04 0.88 0.73 1r3bA7 TYR 162 H -0.20 0.37 -0.54 -0.55 8.29 7.36 1r3bA7 TYR 162 HA -0.52 0.01 0.29 -0.75 4.56 3.58 1r3bA7 TYR 162 HB2 -0.62 0.27 0.16 -0.04 3.06 2.83 1r3bA7 TYR 162 HB3 -0.34 0.01 0.09 -0.04 2.98 2.70 1r3bA7 TYR 162 HD2 -1.07 0.05 -0.17 -0.04 7.15 5.92 1r3bA7 TYR 162 HE2 -0.05 0.02 -0.17 -0.04 6.85 6.61 1r3bA7 HIS 163 H -0.17 0.44 -0.08 -0.55 8.41 8.06 1r3bA7 HIS 163 HA 0.14 0.04 0.44 -0.75 4.63 4.50 1r3bA7 HIS 163 HB2 0.00 -0.04 0.09 -0.04 3.26 3.28 1r3bA7 HIS 163 HB3 -0.06 -0.06 0.10 -0.04 3.20 3.14 1r3bA7 HIS 163 HD2 -0.17 0.04 -0.04 -0.04 6.97 6.76 1r3bA7 HIS 163 HE1 -0.41 -0.06 -0.08 -0.04 7.75 7.16 1r3bA7 GLN 164 H -0.56 0.30 -0.51 -0.55 8.47 7.15 1r3bA7 GLN 164 HA -0.13 0.06 0.63 -0.75 4.36 4.17 1r3bA7 GLN 164 HB2 -0.45 0.15 0.02 -0.04 2.15 1.83 1r3bA7 GLN 164 HB3 -1.12 -0.09 0.13 -0.04 2.02 0.90 1r3bA7 GLN 164 HG2 -0.20 0.15 0.01 -0.04 2.40 2.32 1r3bA7 GLN 164 HG3 -0.44 -0.07 -0.05 -0.04 2.39 1.79 1r3bA7 GLN 164 HE21 0.04 -0.03 -0.00 -0.04 6.97 6.93 1r3bA7 GLN 164 HE22 -0.05 -0.04 0.04 -0.04 7.69 7.60 1r3bA7 HIS 165 H -0.47 0.66 0.11 -0.55 8.41 8.16 1r3bA7 HIS 165 HA -0.05 0.11 0.89 -0.75 4.63 4.82 1r3bA7 HIS 165 HB2 -0.22 -0.03 0.22 -0.04 3.26 3.20 1r3bA7 HIS 165 HB3 -0.11 -0.04 0.08 -0.04 3.20 3.08 1r3bA7 HIS 165 HD2 -0.02 0.01 -0.10 -0.04 6.97 6.81 1r3bA7 HIS 165 HE1 -0.17 -0.04 0.03 -0.04 7.75 7.53 1r3bA7 PHE 166 H 0.11 0.35 -0.27 -0.55 8.34 7.97 1r3bA7 PHE 166 HA -0.11 0.17 0.49 -0.75 4.62 4.41 1r3bA7 PHE 166 HB2 -0.02 0.11 0.08 -0.04 3.15 3.27 1r3bA7 PHE 166 HB3 -0.03 -0.05 -0.03 -0.04 3.06 2.91 1r3bA7 PHE 166 HD2 0.01 -0.02 0.03 -0.04 7.28 7.26 1r3bA7 PHE 166 HE2 0.12 -0.06 -0.03 -0.04 7.38 7.37 1r3bA7 PHE 166 HZ 0.15 -0.03 -0.06 -0.04 7.32 7.34 1r3bA7 ASP 167 H 0.09 0.18 -0.01 -0.55 8.40 8.11 1r3bA7 ASP 167 HA 0.01 0.07 0.38 -0.75 4.63 4.34 1r3bA7 ASP 167 HB2 0.02 0.04 0.11 -0.04 2.71 2.84 1r3bA7 ASP 167 HB3 -0.02 0.03 -0.00 -0.04 2.70 2.67 1r3bA7 ALA 168 H -0.13 0.08 -0.38 -0.55 8.40 7.43 1r3bA7 ALA 168 HA -0.81 0.05 0.33 -0.75 4.34 3.16 1r3bA7 ALA 168 HB3 -0.72 0.07 0.06 -0.04 1.41 0.78 1r3bA7 VAL 169 H -0.23 0.33 -0.53 -0.55 8.24 7.27 1r3bA7 VAL 169 HA -0.21 0.06 0.41 -0.75 4.13 3.64 1r3bA7 VAL 169 HB -0.16 0.11 0.15 -0.04 2.12 2.18 1r3bA7 VAL 169 HG13 -0.17 -0.04 0.04 -0.04 0.97 0.76 1r3bA7 VAL 169 HG23 -0.39 0.03 0.07 -0.04 0.95 0.62 1r3bA7 MET 170 H -0.08 0.38 -0.14 -0.55 8.47 8.07 1r3bA7 MET 170 HA -0.05 -0.19 0.14 -0.75 4.52 3.66 1r3bA7 MET 170 HB2 -0.02 0.00 0.01 -0.04 2.15 2.11 1r3bA7 MET 170 HB3 0.01 -0.09 0.00 -0.04 2.03 1.91 1r3bA7 MET 170 HG2 -0.02 0.06 0.20 -0.04 2.63 2.82 1r3bA7 MET 170 HG3 -0.04 0.11 -0.11 -0.04 2.56 2.48 1r3bA7 MET 170 HE3 0.03 -0.03 -0.11 -0.04 2.10 1.95 1r3bA7 GLN 171 H -0.16 0.33 -0.51 -0.55 8.47 7.58 1r3bA7 GLN 171 HA -0.03 0.03 0.37 -0.75 4.36 3.98 1r3bA7 GLN 171 HB2 -0.18 0.07 0.04 -0.04 2.15 2.04 1r3bA7 GLN 171 HB3 -0.16 0.08 0.04 -0.04 2.02 1.94 1r3bA7 GLN 171 HG2 0.23 -0.02 -0.05 -0.04 2.40 2.52 1r3bA7 GLN 171 HG3 0.07 0.01 -0.01 -0.04 2.39 2.43 1r3bA7 GLN 171 HE21 0.02 -0.04 -0.04 -0.04 6.97 6.87 1r3bA7 GLN 171 HE22 0.03 0.02 -0.02 -0.04 7.69 7.68 1r3bA7 LEU 172 H -0.13 0.41 -0.11 -0.55 8.37 7.99 1r3bA7 LEU 172 HA 0.09 0.02 0.41 -0.75 4.35 4.12 1r3bA7 LEU 172 HB2 0.08 -0.05 0.11 -0.04 1.64 1.74 1r3bA7 LEU 172 HB3 0.09 0.10 0.15 -0.04 1.64 1.95 1r3bA7 LEU 172 HG -0.05 0.07 0.11 -0.04 1.64 1.73 1r3bA7 LEU 172 HD13 0.07 -0.05 -0.11 -0.04 0.93 0.80 1r3bA7 LEU 172 HD23 -0.05 0.01 0.01 -0.04 0.89 0.82 1r3bA7 GLN 173 H -0.07 0.17 -0.56 -0.55 8.47 7.46 1r3bA7 GLN 173 HA -0.08 0.11 0.49 -0.75 4.36 4.12 1r3bA7 GLN 173 HB2 -0.23 0.04 -0.36 -0.04 2.15 1.56 1r3bA7 GLN 173 HB3 -0.42 -0.17 0.08 -0.04 2.02 1.47 1r3bA7 GLN 173 HG2 -0.14 -0.02 0.05 -0.04 2.40 2.25 1r3bA7 GLN 173 HG3 -0.14 0.09 0.09 -0.04 2.39 2.39 1r3bA7 GLN 173 HE21 -0.15 0.01 -0.07 -0.04 6.97 6.72 1r3bA7 GLN 173 HE22 -0.14 -0.05 -0.04 -0.04 7.69 7.42 1r3bA7 GLU 174 H -0.14 0.29 0.21 -0.55 8.60 8.42 1r3bA7 GLU 174 HA -0.04 0.22 0.58 -0.75 4.29 4.30 1r3bA7 GLU 174 HB2 -0.07 0.18 -0.34 -0.04 2.09 1.82 1r3bA7 GLU 174 HB3 -0.03 -0.23 -0.01 -0.04 1.99 1.68 1r3bA7 GLU 174 HG2 0.01 -0.18 0.15 -0.04 2.34 2.27 1r3bA7 GLU 174 HG3 -0.01 0.09 0.26 -0.04 2.34 2.63 1r3bA7 GLU 175 H 0.02 0.23 0.18 -0.55 8.60 8.48 1r3bA7 GLU 175 HA 0.01 0.19 0.52 -0.75 4.29 4.26 1r3bA7 GLU 175 HB2 0.07 0.05 0.14 -0.04 2.09 2.30 1r3bA7 GLU 175 HB3 0.10 0.02 0.01 -0.04 1.99 2.08 1r3bA7 GLU 175 HG2 0.22 -0.06 0.10 -0.04 2.34 2.55 1r3bA7 GLU 175 HG3 0.27 0.08 0.05 -0.04 2.34 2.70 1r3bA7 ALA 176 H 0.05 0.12 -0.05 -0.55 8.40 7.97 1r3bA7 ALA 176 HA 0.10 0.07 0.38 -0.75 4.34 4.14 1r3bA7 ALA 176 HB3 0.07 0.05 0.03 -0.04 1.41 1.52 1r3bA7 HIS 177 H 0.13 0.13 -0.54 -0.55 8.41 7.59 1r3bA7 HIS 177 HA 0.03 0.04 0.29 -0.75 4.63 4.23 1r3bA7 HIS 177 HB2 -0.02 0.10 0.05 -0.04 3.26 3.36 1r3bA7 HIS 177 HB3 -0.02 0.09 -0.09 -0.04 3.20 3.13 1r3bA7 HIS 177 HD2 0.02 -0.07 -0.05 -0.04 6.97 6.82 1r3bA7 HIS 177 HE1 0.01 0.04 -0.03 -0.04 7.75 7.73 1r3bA7 LEU 178 H 0.05 0.27 -0.38 -0.55 8.37 7.76 1r3bA7 LEU 178 HA 0.07 0.12 0.55 -0.75 4.35 4.33 1r3bA7 LEU 178 HB2 -0.31 0.06 0.16 -0.04 1.64 1.50 1r3bA7 LEU 178 HB3 -0.68 0.01 -0.03 -0.04 1.64 0.91 1r3bA7 LEU 178 HG -0.31 0.01 -0.02 -0.04 1.64 1.27 1r3bA7 LEU 178 HD13 -1.40 0.01 -0.01 -0.04 0.93 -0.52 1r3bA7 LEU 178 HD23 -0.20 0.00 -0.02 -0.04 0.89 0.64 1r3bA7 ASN 179 H 0.17 0.43 0.05 -0.55 8.53 8.63 1r3bA7 ASN 179 HA 0.38 0.06 0.37 -0.75 4.76 4.81 1r3bA7 ASN 179 HB2 0.22 0.06 0.08 -0.04 2.88 3.20 1r3bA7 ASN 179 HB3 0.16 -0.01 0.05 -0.04 2.79 2.95 1r3bA7 ASN 179 HD21 0.11 -0.02 -0.04 -0.04 7.03 7.03 1r3bA7 ASN 179 HD22 0.07 0.03 -0.04 -0.04 7.74 7.76 1r3bA7 THR 180 H 0.15 0.84 -0.09 -0.55 8.28 8.63 1r3bA7 THR 180 HA 0.10 -0.01 0.34 -0.75 4.39 4.07 1r3bA7 THR 180 HB 0.09 0.14 0.06 -0.04 4.32 4.57 1r3bA7 THR 180 HG23 0.04 0.03 -0.10 -0.04 1.22 1.15 1r3bA7 SER 181 H 0.15 0.35 -0.43 -0.55 8.46 7.99 1r3bA7 SER 181 HA 0.08 -0.01 0.42 -0.75 4.49 4.22 1r3bA7 SER 181 HB2 0.07 0.08 0.10 -0.04 3.95 4.16 1r3bA7 SER 181 HB3 0.23 0.20 0.09 -0.04 3.93 4.40 1r3bA7 PHE 182 H 0.40 0.42 -0.26 -0.55 8.34 8.36 1r3bA7 PHE 182 HA 0.12 0.01 0.37 -0.75 4.62 4.36 1r3bA7 PHE 182 HB2 0.40 0.03 0.10 -0.04 3.15 3.64 1r3bA7 PHE 182 HB3 0.21 0.15 0.12 -0.04 3.06 3.49 1r3bA7 PHE 182 HD2 0.33 0.01 -0.16 -0.04 7.28 7.42 1r3bA7 PHE 182 HE2 0.25 0.02 -0.04 -0.04 7.38 7.57 1r3bA7 PHE 182 HZ 0.18 0.01 -0.06 -0.04 7.32 7.40 1r3bA7 LYS 183 H 0.28 0.46 -0.33 -0.55 8.42 8.27 1r3bA7 LYS 183 HA 0.35 0.01 0.38 -0.75 4.32 4.32 1r3bA7 LYS 183 HB2 0.12 0.13 0.15 -0.04 1.87 2.24 1r3bA7 LYS 183 HB3 -0.06 0.01 -0.01 -0.04 1.79 1.68 1r3bA7 LYS 183 HG2 -0.06 -0.01 0.01 -0.04 1.46 1.35 1r3bA7 LYS 183 HG3 0.25 -0.06 0.06 -0.04 1.46 1.67 1r3bA7 LYS 183 HD2 0.34 -0.01 -0.01 -0.04 1.69 1.97 1r3bA7 LYS 183 HD3 0.31 0.01 -0.03 -0.04 1.68 1.93 1r3bA7 LYS 183 HE2 0.16 -0.00 -0.06 -0.04 2.99 3.05 1r3bA7 LYS 183 HE3 0.11 0.01 -0.04 -0.04 2.99 3.03 1r3bA7 HIS 184 H 0.12 0.37 -0.28 -0.55 8.41 8.07 1r3bA7 HIS 184 HA 0.11 0.03 0.45 -0.75 4.63 4.46 1r3bA7 HIS 184 HB2 -0.11 0.05 0.16 -0.04 3.26 3.32 1r3bA7 HIS 184 HB3 -0.49 0.04 0.05 -0.04 3.20 2.75 1r3bA7 HIS 184 HD2 0.30 -0.06 0.02 -0.04 6.97 7.18 1r3bA7 HIS 184 HE1 0.01 -0.06 -0.06 -0.04 7.75 7.60 1r3bA7 PHE 185 H -0.05 0.47 -0.03 -0.55 8.34 8.18 1r3bA7 PHE 185 HA -0.26 0.01 0.34 -0.75 4.62 3.95 1r3bA7 PHE 185 HB2 -0.58 0.08 0.14 -0.04 3.15 2.75 1r3bA7 PHE 185 HB3 -0.79 0.01 -0.02 -0.04 3.06 2.22 1r3bA7 PHE 185 HD2 -0.55 0.06 0.02 -0.04 7.28 6.77 1r3bA7 PHE 185 HE2 -0.18 0.06 0.05 -0.04 7.38 7.27 1r3bA7 PHE 185 HZ -0.05 -0.05 -0.08 -0.04 7.32 7.11 1r3bA7 ILE 186 H 0.07 0.23 -0.81 -0.55 8.25 7.19 1r3bA7 ILE 186 HA -0.01 0.11 0.76 -0.75 4.18 4.29 1r3bA7 ILE 186 HB 0.16 0.10 0.16 -0.04 1.89 2.27 1r3bA7 ILE 186 HG12 -0.69 0.07 -0.10 -0.04 1.49 0.72 1r3bA7 ILE 186 HG13 0.19 -0.04 -0.06 -0.04 1.21 1.26 1r3bA7 ILE 186 HG23 0.09 -0.02 -0.14 -0.04 0.93 0.82 1r3bA7 ILE 186 HD13 -0.02 0.00 -0.03 -0.04 0.88 0.78 1r3bA7 PHE 187 H 0.46 0.92 0.25 -0.55 8.34 9.42 1r3bA7 PHE 187 HA 0.10 -0.03 0.40 -0.75 4.62 4.34 1r3bA7 PHE 187 HB2 0.15 0.20 0.22 -0.04 3.15 3.68 1r3bA7 PHE 187 HB3 0.17 -0.01 -0.01 -0.04 3.06 3.17 1r3bA7 PHE 187 HD2 0.09 0.08 0.08 -0.04 7.28 7.49 1r3bA7 PHE 187 HE2 0.06 -0.01 -0.00 -0.04 7.38 7.39 1r3bA7 PHE 187 HZ 0.05 -0.02 -0.01 -0.04 7.32 7.30 1r3bA7 PHE 188 H 0.52 0.57 -0.28 -0.55 8.34 8.60 1r3bA7 PHE 188 HA 0.29 0.10 0.42 -0.75 4.62 4.67 1r3bA7 PHE 188 HB2 0.32 0.06 0.08 -0.04 3.15 3.57 1r3bA7 PHE 188 HB3 0.22 0.05 -0.04 -0.04 3.06 3.25 1r3bA7 PHE 188 HD2 -0.07 0.07 -0.06 -0.04 7.28 7.19 1r3bA7 PHE 188 HE2 -0.48 -0.01 -0.06 -0.04 7.38 6.79 1r3bA7 PHE 188 HZ -0.48 -0.07 -0.04 -0.04 7.32 6.69 1r3bA7 VAL 189 H 0.20 0.39 -0.46 -0.55 8.24 7.83 1r3bA7 VAL 189 HA -0.01 0.01 0.41 -0.75 4.13 3.79 1r3bA7 VAL 189 HB 0.03 0.12 0.21 -0.04 2.12 2.44 1r3bA7 VAL 189 HG13 0.02 -0.06 -0.08 -0.04 0.97 0.80 1r3bA7 VAL 189 HG23 0.08 -0.05 0.13 -0.04 0.95 1.08 1r3bA7 GLN 190 H -0.01 0.49 0.02 -0.55 8.47 8.42 1r3bA7 GLN 190 HA -0.06 -0.08 0.43 -0.75 4.36 3.90 1r3bA7 GLN 190 HB2 -0.13 0.04 0.12 -0.04 2.15 2.14 1r3bA7 GLN 190 HB3 -0.14 0.07 -0.04 -0.04 2.02 1.87 1r3bA7 GLN 190 HG2 -0.09 0.00 0.08 -0.04 2.40 2.35 1r3bA7 GLN 190 HG3 -0.07 0.01 0.05 -0.04 2.39 2.34 1r3bA7 GLN 190 HE21 -0.09 0.00 0.00 -0.04 6.97 6.84 1r3bA7 GLN 190 HE22 -0.12 -0.02 -0.01 -0.04 7.69 7.50 1r3bA7 GLU 191 H -0.04 0.32 -0.59 -0.55 8.60 7.74 1r3bA7 GLU 191 HA -0.24 0.03 0.46 -0.75 4.29 3.79 1r3bA7 GLU 191 HB2 0.07 0.18 0.17 -0.04 2.09 2.47 1r3bA7 GLU 191 HB3 0.01 0.00 0.10 -0.04 1.99 2.07 1r3bA7 GLU 191 HG2 0.19 0.21 0.11 -0.04 2.34 2.81 1r3bA7 GLU 191 HG3 -0.53 -0.09 0.04 -0.04 2.34 1.72 1r3bA7 PHE 192 H -0.11 0.45 0.02 -0.55 8.34 8.15 1r3bA7 PHE 192 HA -0.10 0.19 0.88 -0.75 4.62 4.85 1r3bA7 PHE 192 HB2 -0.39 0.04 0.10 -0.04 3.15 2.86 1r3bA7 PHE 192 HB3 -0.13 -0.07 0.21 -0.04 3.06 3.03 1r3bA7 PHE 192 HD2 -0.20 0.05 0.02 -0.04 7.28 7.11 1r3bA7 PHE 192 HE2 0.19 0.03 0.01 -0.04 7.38 7.56 1r3bA7 PHE 192 HZ -0.20 -0.09 0.01 -0.04 7.32 7.00 1r3bA7 ASN 193 H -0.07 0.31 -0.15 -0.55 8.53 8.07 1r3bA7 ASN 193 HA -0.01 0.11 0.83 -0.75 4.76 4.94 1r3bA7 ASN 193 HB2 -0.04 0.08 0.10 -0.04 2.88 2.97 1r3bA7 ASN 193 HB3 -0.01 -0.25 0.06 -0.04 2.79 2.55 1r3bA7 ASN 193 HD21 -0.02 0.04 -0.08 -0.04 7.03 6.94 1r3bA7 ASN 193 HD22 0.02 -0.05 -0.01 -0.04 7.74 7.65 1r3bA7 LEU 194 H -0.04 0.56 -0.25 -0.55 8.37 8.10 1r3bA7 LEU 194 HA -0.04 0.00 0.30 -0.75 4.35 3.86 1r3bA7 LEU 194 HB2 -0.05 0.04 -0.33 -0.04 1.64 1.25 1r3bA7 LEU 194 HB3 -0.02 0.10 0.26 -0.04 1.64 1.93 1r3bA7 LEU 194 HG -0.03 -0.05 0.14 -0.04 1.64 1.66 1r3bA7 LEU 194 HD13 -0.06 0.03 0.05 -0.04 0.93 0.92 1r3bA7 LEU 194 HD23 -0.03 -0.02 0.00 -0.04 0.89 0.81 1r3bA7 ILE 195 H -0.00 -0.02 -0.71 -0.55 8.25 6.97 1r3bA7 ILE 195 HA 0.01 0.12 0.42 -0.75 4.18 3.98 1r3bA7 ILE 195 HB 0.02 0.14 0.00 -0.04 1.89 2.01 1r3bA7 ILE 195 HG12 0.03 0.00 0.07 -0.04 1.49 1.55 1r3bA7 ILE 195 HG13 0.03 -0.40 0.15 -0.04 1.21 0.95 1r3bA7 ILE 195 HG23 0.04 -0.05 -0.15 -0.04 0.93 0.73 1r3bA7 ILE 195 HD13 0.02 0.06 0.01 -0.04 0.88 0.93 1r3bA7 ASP 196 H 0.03 -0.01 0.08 -0.55 8.40 7.96 1r3bA7 ASP 196 HA 0.06 0.07 0.28 -0.75 4.63 4.28 1r3bA7 ASP 196 HB2 0.06 0.02 0.14 -0.04 2.71 2.88 1r3bA7 ASP 196 HB3 0.03 0.25 -0.08 -0.04 2.70 2.86 1r3bA7 ARG 197 H 0.06 -0.15 0.00 -0.55 8.46 7.82 1r3bA7 ARG 197 HA 0.06 0.30 0.64 -0.75 4.34 4.59 1r3bA7 ARG 197 HB2 0.04 -0.16 0.07 -0.04 1.90 1.81 1r3bA7 ARG 197 HB3 0.04 0.07 -0.01 -0.04 1.80 1.86 1r3bA7 ARG 197 HG2 0.03 0.05 0.02 -0.04 1.67 1.73 1r3bA7 ARG 197 HG3 0.04 0.23 -0.41 -0.04 1.67 1.48 1r3bA7 ARG 197 HD2 0.02 0.06 -0.07 -0.04 3.22 3.19 1r3bA7 ARG 197 HD3 0.02 -0.08 -0.06 -0.04 3.22 3.06 1r3bA7 ARG 198 H 0.05 0.09 0.14 -0.55 8.46 8.18 1r3bA7 ARG 198 HA 0.05 0.19 0.51 -0.75 4.34 4.34 1r3bA7 ARG 198 HB2 0.04 -0.09 0.15 -0.04 1.90 1.97 1r3bA7 ARG 198 HB3 0.05 0.09 0.04 -0.04 1.80 1.94 1r3bA7 ARG 198 HG2 0.03 0.08 0.03 -0.04 1.67 1.77 1r3bA7 ARG 198 HG3 0.04 -0.09 0.08 -0.04 1.67 1.65 1r3bA7 ARG 198 HD2 0.03 -0.05 0.06 -0.04 3.22 3.22 1r3bA7 ARG 198 HD3 0.03 0.04 0.03 -0.04 3.22 3.28 1r3bA7 GLU 199 H 0.06 -0.01 0.03 -0.55 8.60 8.14 1r3bA7 GLU 199 HA 0.10 0.16 0.43 -0.75 4.29 4.22 1r3bA7 GLU 199 HB2 0.06 -0.15 0.08 -0.04 2.09 2.04 1r3bA7 GLU 199 HB3 0.08 0.13 -0.11 -0.04 1.99 2.05 1r3bA7 GLU 199 HG2 0.06 0.07 0.00 -0.04 2.34 2.44 1r3bA7 GLU 199 HG3 0.07 0.03 0.03 -0.04 2.34 2.43 1r3bA7 LEU 200 H 0.10 -0.18 -0.38 -0.55 8.37 7.36 1r3bA7 LEU 200 HA 0.26 0.28 0.58 -0.75 4.35 4.71 1r3bA7 LEU 200 HB2 0.12 -0.02 -0.15 -0.04 1.64 1.55 1r3bA7 LEU 200 HB3 0.10 0.11 -0.02 -0.04 1.64 1.78 1r3bA7 LEU 200 HG 0.06 -0.27 -0.32 -0.04 1.64 1.07 1r3bA7 LEU 200 HD13 0.02 0.15 -0.01 -0.04 0.93 1.05 1r3bA7 LEU 200 HD23 0.04 0.05 -0.33 -0.04 0.89 0.61 1r3bA7 ALA 201 H 0.14 0.21 -1.03 -0.55 8.40 7.17 1r3bA7 ALA 201 HA 0.09 0.06 0.36 -0.75 4.34 4.11 1r3bA7 ALA 201 HB3 0.07 0.01 0.11 -0.04 1.41 1.56 1r3bA7 PRO 202 HA 0.00 -0.05 0.40 -0.51 4.44 4.28 1r3bA7 PRO 202 HB2 -0.28 0.06 0.09 -0.04 2.28 2.11 1r3bA7 PRO 202 HB3 -0.04 0.00 0.08 -0.04 2.02 2.02 1r3bA7 PRO 202 HG2 0.14 0.06 0.01 -0.04 2.03 2.19 1r3bA7 PRO 202 HG3 0.07 0.06 0.04 -0.04 2.03 2.16 1r3bA7 PRO 202 HD2 0.23 0.07 -0.20 -0.04 3.68 3.73 1r3bA7 PRO 202 HD3 0.10 0.11 0.06 -0.04 3.65 3.88 1r3bA7 LEU 203 H 0.05 0.05 0.38 -0.55 8.37 8.31 1r3bA7 LEU 203 HA 0.07 -0.00 0.37 -0.75 4.35 4.03 1r3bA7 LEU 203 HB2 0.40 -0.08 -0.00 -0.04 1.64 1.92 1r3bA7 LEU 203 HB3 0.58 0.22 0.31 -0.04 1.64 2.72 1r3bA7 LEU 203 HG 0.27 -0.02 -0.95 -0.04 1.64 0.89 1r3bA7 LEU 203 HD13 0.21 -0.02 -0.21 -0.04 0.93 0.87 1r3bA7 LEU 203 HD23 0.49 -0.06 -0.15 -0.04 0.89 1.13 1r3bA7 GLN 204 H 0.08 0.53 0.26 -0.55 8.47 8.80 1r3bA7 GLN 204 HA 0.04 0.10 0.43 -0.75 4.36 4.17 1r3bA7 GLN 204 HB2 0.06 0.13 0.18 -0.04 2.15 2.48 1r3bA7 GLN 204 HB3 0.03 0.00 0.11 -0.04 2.02 2.13 1r3bA7 GLN 204 HG2 0.02 -0.05 0.15 -0.04 2.40 2.48 1r3bA7 GLN 204 HG3 0.03 0.04 0.06 -0.04 2.39 2.49 1r3bA7 GLN 204 HE21 0.02 0.02 0.02 -0.04 6.97 6.98 1r3bA7 GLN 204 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 1r3bA7 GLU 205 H -0.01 -0.02 -0.29 -0.55 8.60 7.74 1r3bA7 GLU 205 HA -0.04 0.16 0.55 -0.75 4.29 4.21 1r3bA7 GLU 205 HB2 -0.07 -0.06 0.09 -0.04 2.09 2.01 1r3bA7 GLU 205 HB3 -0.12 0.08 -0.05 -0.04 1.99 1.86 1r3bA7 GLU 205 HG2 -0.03 -0.02 -0.02 -0.04 2.34 2.23 1r3bA7 GLU 205 HG3 -0.07 0.04 0.00 -0.04 2.34 2.27 1r3bA7 LEU 206 H -0.05 0.09 -0.08 -0.55 8.37 7.78 1r3bA7 LEU 206 HA -0.03 0.10 0.43 -0.75 4.35 4.10 1r3bA7 LEU 206 HB2 -0.03 0.04 0.04 -0.04 1.64 1.66 1r3bA7 LEU 206 HB3 -0.03 0.00 0.09 -0.04 1.64 1.66 1r3bA7 LEU 206 HG -0.08 0.20 0.15 -0.04 1.64 1.87 1r3bA7 LEU 206 HD13 -0.32 0.01 -0.27 -0.04 0.93 0.31 1r3bA7 LEU 206 HD23 -0.18 0.00 0.03 -0.04 0.89 0.70 1r3bA7 ILE 207 H -0.04 0.37 -0.33 -0.55 8.25 7.70 1r3bA7 ILE 207 HA -0.06 0.09 0.42 -0.75 4.18 3.88 1r3bA7 ILE 207 HB -0.01 0.05 0.04 -0.04 1.89 1.92 1r3bA7 ILE 207 HG12 -0.13 -0.03 -0.04 -0.04 1.49 1.24 1r3bA7 ILE 207 HG13 -0.09 0.04 0.04 -0.04 1.21 1.15 1r3bA7 ILE 207 HG23 -0.02 -0.01 -0.06 -0.04 0.93 0.80 1r3bA7 ILE 207 HD13 0.07 -0.06 -0.22 -0.04 0.88 0.64 1r3bA7 GLU 208 H -0.03 0.25 -0.36 -0.55 8.60 7.92 1r3bA7 GLU 208 HA -0.02 0.01 0.51 -0.75 4.29 4.03 1r3bA7 GLU 208 HB2 -0.02 0.17 0.29 -0.04 2.09 2.48 1r3bA7 GLU 208 HB3 -0.03 -0.00 -0.01 -0.04 1.99 1.92 1r3bA7 GLU 208 HG2 -0.01 -0.05 0.06 -0.04 2.34 2.31 1r3bA7 GLU 208 HG3 -0.01 -0.01 0.06 -0.04 2.34 2.34 1r3bA7 LYS 209 H -0.03 0.43 -0.07 -0.55 8.42 8.19 1r3bA7 LYS 209 HA -0.03 0.03 0.36 -0.75 4.32 3.92 1r3bA7 LYS 209 HB2 -0.04 0.07 0.15 -0.04 1.87 2.01 1r3bA7 LYS 209 HB3 -0.02 0.05 -0.04 -0.04 1.79 1.74 1r3bA7 LYS 209 HG2 -0.04 -0.00 0.02 -0.04 1.46 1.40 1r3bA7 LYS 209 HG3 -0.04 0.01 0.08 -0.04 1.46 1.47 1r3bA7 LYS 209 HD2 -0.05 -0.03 0.01 -0.04 1.69 1.59 1r3bA7 LYS 209 HD3 -0.05 -0.02 0.00 -0.04 1.68 1.58 1r3bA7 LYS 209 HE2 -0.08 -0.05 -0.01 -0.04 2.99 2.81 1r3bA7 LYS 209 HE3 -0.09 0.04 -0.03 -0.04 2.99 2.87 1r3bA7 LEU 210 H -0.03 0.19 -0.52 -0.55 8.37 7.47 1r3bA7 LEU 210 HA -0.08 0.02 0.48 -0.75 4.35 4.02 1r3bA7 LEU 210 HB2 -0.01 0.05 0.09 -0.04 1.64 1.73 1r3bA7 LEU 210 HB3 -0.03 0.03 0.04 -0.04 1.64 1.63 1r3bA7 LEU 210 HG -0.06 0.10 -0.13 -0.04 1.64 1.51 1r3bA7 LEU 210 HD13 -0.19 -0.02 0.02 -0.04 0.93 0.70 1r3bA7 LEU 210 HD23 0.00 -0.03 -0.06 -0.04 0.89 0.76 1r3bA7 GLY 211 H -0.03 0.33 -0.20 -0.55 8.43 7.98 1r3bA7 GLY 211 HA2 -0.02 -0.05 0.40 -0.51 4.01 3.83 1r3bA7 GLY 211 HA3 -0.03 0.15 0.68 -0.51 4.01 4.30 1r3bA7 SER 212 H -0.01 0.04 0.18 -0.55 8.46 8.12 1r3bA7 SER 212 HA -0.01 0.22 0.89 -0.75 4.49 4.84 1r3bA7 SER 212 HB2 -0.01 0.03 -0.02 -0.04 3.95 3.91 1r3bA7 SER 212 HB3 -0.00 -0.04 0.08 -0.04 3.93 3.93 1r3bA7 LYS 213 H -0.01 -0.02 0.14 -0.55 8.42 7.99 1r3bA7 LYS 213 HA 0.00 0.13 0.79 -0.75 4.32 4.48 1r3bA7 LYS 213 HB2 -0.00 -0.04 0.08 -0.04 1.87 1.87 1r3bA7 LYS 213 HB3 -0.00 0.15 -0.07 -0.04 1.79 1.83 1r3bA7 LYS 213 HG2 0.00 0.03 -0.02 -0.04 1.46 1.43 1r3bA7 LYS 213 HG3 0.00 -0.04 -0.04 -0.04 1.46 1.34 1r3bA7 LYS 213 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.62 1r3bA7 LYS 213 HD3 0.00 0.07 -0.01 -0.04 1.68 1.70 1r3bA7 LYS 213 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1r3bA7 LYS 213 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 1r3bA7 ASP 214 H -0.00 0.08 0.12 -0.55 8.40 8.05 1r3bA7 ASP 214 HA -0.01 0.03 0.43 -0.75 4.63 4.34 1r3bA7 ASP 214 HB2 -0.00 -0.01 0.14 -0.04 2.71 2.80 1r3bA7 ASP 214 HB3 -0.00 -0.01 0.07 -0.04 2.70 2.72 1r3bA7 ARG 215 H -0.01 0.10 0.11 -0.55 8.46 8.11 1r3bA7 ARG 215 HA -0.01 0.05 0.20 -0.75 4.34 3.83 1r3bA7 ARG 215 HB2 -0.01 -0.06 -0.35 -0.04 1.90 1.44 1r3bA7 ARG 215 HB3 -0.00 0.10 0.12 -0.04 1.80 1.97 1r3bA7 ARG 215 HG2 -0.01 0.00 0.03 -0.04 1.67 1.65 1r3bA7 ARG 215 HG3 -0.01 0.01 0.04 -0.04 1.67 1.67 1r3bA7 ARG 215 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.15 1r3bA7 ARG 215 HD3 -0.00 0.00 -0.04 -0.04 3.22 3.13