============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 17 1.000 55.065 33.015 38.744 -99.200 -91.000 TRP 25 1.040 59.041 28.271 37.383 -99.200 -91.000 TRP6 25 1.020 56.908 28.606 38.355 -99.200 -91.000 TYR 26 0.840 59.776 25.549 29.125 -99.200 -91.000 PHE 29 1.000 59.750 22.095 34.957 -99.200 -91.000 PHE 43 1.000 53.143 18.356 42.372 -99.200 -91.000 TYR 47 0.840 53.159 20.651 46.822 -99.200 -91.000 PHE 50 1.000 60.377 24.515 48.746 -99.200 -91.000 PHE 51 1.000 53.229 23.019 52.213 -99.200 -91.000 TYR 59 0.840 47.873 19.526 49.559 -99.200 -91.000 HIS 62 0.900 44.555 12.004 47.352 -99.200 -91.000 PHE 64 1.000 51.752 13.311 39.065 -99.200 -91.000 PHE 67 1.000 46.937 19.890 37.713 -99.200 -91.000 PHE 74 1.000 56.854 26.020 33.269 -99.200 -91.000 TYR 77 0.840 56.793 23.092 38.334 -99.200 -91.000 HIS 82 0.900 50.232 30.035 39.506 -99.200 -91.000 TRP 95 1.040 42.917 21.648 40.584 -99.200 -91.000 TRP6 95 1.020 43.368 21.732 42.903 -99.200 -91.000 PHE 97 1.000 33.361 17.277 40.414 -99.200 -91.000 TYR 100 0.840 37.538 17.942 48.363 -99.200 -91.000 PHE 121 1.000 43.283 16.792 61.038 -99.200 -91.000 HIS 131 0.900 45.890 27.534 68.090 -99.200 -91.000 TRP 147 1.040 28.154 12.387 52.317 -99.200 -91.000 TRP6 147 1.020 28.980 12.873 50.149 -99.200 -91.000 PHE 149 1.000 27.822 22.760 56.903 -99.200 -91.000 PHE 150 1.000 28.584 19.886 49.119 -99.200 -91.000 PHE 163 1.000 33.505 20.794 45.199 -99.200 -91.000 PHE 179 1.000 41.711 23.947 47.074 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1omvA1 GLY 7 HA2 -0.25 -0.01 0.10 -0.51 4.01 3.34 1omvA1 GLY 7 HA3 -0.01 0.01 0.18 -0.51 4.01 3.68 1omvA1 ALA 8 H -0.08 0.25 0.09 -0.55 8.40 8.11 1omvA1 ALA 8 HA -0.05 0.07 0.39 -0.75 4.34 4.00 1omvA1 ALA 8 HB3 -0.05 0.01 0.13 -0.04 1.41 1.46 1omvA1 LEU 9 H -0.13 0.19 0.04 -0.55 8.37 7.92 1omvA1 LEU 9 HA -0.07 0.03 0.33 -0.75 4.35 3.88 1omvA1 LEU 9 HB2 -0.13 0.05 -0.03 -0.04 1.64 1.49 1omvA1 LEU 9 HB3 -0.09 -0.02 0.14 -0.04 1.64 1.63 1omvA1 LEU 9 HG -0.10 0.03 0.10 -0.04 1.64 1.63 1omvA1 LEU 9 HD13 -0.07 0.01 0.06 -0.04 0.93 0.89 1omvA1 LEU 9 HD23 -0.05 0.02 0.05 -0.04 0.89 0.87 1omvA1 SER 10 H -0.10 0.49 -0.75 -0.55 8.46 7.56 1omvA1 SER 10 HA -0.04 0.05 0.47 -0.75 4.49 4.22 1omvA1 SER 10 HB2 -0.03 0.19 0.17 -0.04 3.95 4.24 1omvA1 SER 10 HB3 0.01 -0.11 0.04 -0.04 3.93 3.84 1omvA1 LYS 11 H -0.03 0.43 0.11 -0.55 8.42 8.38 1omvA1 LYS 11 HA -0.01 0.11 0.61 -0.75 4.32 4.28 1omvA1 LYS 11 HB2 -0.01 0.03 0.07 -0.04 1.87 1.93 1omvA1 LYS 11 HB3 -0.01 0.02 0.11 -0.04 1.79 1.87 1omvA1 LYS 11 HG2 -0.02 -0.05 -0.09 -0.04 1.46 1.26 1omvA1 LYS 11 HG3 -0.01 0.03 -0.03 -0.04 1.46 1.41 1omvA1 LYS 11 HD2 -0.01 -0.01 0.08 -0.04 1.69 1.70 1omvA1 LYS 11 HD3 -0.03 0.18 0.26 -0.04 1.68 2.05 1omvA1 LYS 11 HE2 -0.03 -0.08 -0.07 -0.04 2.99 2.78 1omvA1 LYS 11 HE3 -0.02 0.00 -0.00 -0.04 2.99 2.94 1omvA1 GLU 12 H -0.04 0.08 -0.37 -0.55 8.60 7.72 1omvA1 GLU 12 HA -0.03 0.10 0.49 -0.75 4.29 4.10 1omvA1 GLU 12 HB2 -0.04 -0.03 0.05 -0.04 2.09 2.04 1omvA1 GLU 12 HB3 -0.06 0.13 0.14 -0.04 1.99 2.17 1omvA1 GLU 12 HG2 -0.05 0.02 -0.08 -0.04 2.34 2.19 1omvA1 GLU 12 HG3 -0.03 0.00 0.07 -0.04 2.34 2.34 1omvA1 ILE 13 H -0.07 0.40 -0.15 -0.55 8.25 7.88 1omvA1 ILE 13 HA -0.12 0.06 0.39 -0.75 4.18 3.75 1omvA1 ILE 13 HB -0.08 0.11 0.16 -0.04 1.89 2.03 1omvA1 ILE 13 HG12 -0.26 -0.02 0.04 -0.04 1.49 1.21 1omvA1 ILE 13 HG13 -0.13 0.29 0.05 -0.04 1.21 1.38 1omvA1 ILE 13 HG23 -0.21 0.00 -0.23 -0.04 0.93 0.46 1omvA1 ILE 13 HD13 -0.21 -0.04 -0.15 -0.04 0.88 0.44 1omvA1 LEU 14 H -0.04 0.34 -0.25 -0.55 8.37 7.88 1omvA1 LEU 14 HA -0.03 0.09 0.50 -0.75 4.35 4.16 1omvA1 LEU 14 HB2 -0.00 0.02 0.15 -0.04 1.64 1.77 1omvA1 LEU 14 HB3 0.01 0.00 0.06 -0.04 1.64 1.67 1omvA1 LEU 14 HG 0.02 0.17 0.07 -0.04 1.64 1.86 1omvA1 LEU 14 HD13 0.04 -0.07 0.02 -0.04 0.93 0.88 1omvA1 LEU 14 HD23 0.05 0.03 0.01 -0.04 0.89 0.94 1omvA1 GLU 15 H -0.02 0.34 -0.35 -0.55 8.60 8.01 1omvA1 GLU 15 HA -0.00 0.05 0.53 -0.75 4.29 4.11 1omvA1 GLU 15 HB2 -0.01 -0.03 0.12 -0.04 2.09 2.14 1omvA1 GLU 15 HB3 -0.02 0.04 0.25 -0.04 1.99 2.22 1omvA1 GLU 15 HG2 -0.01 0.03 -0.15 -0.04 2.34 2.17 1omvA1 GLU 15 HG3 -0.00 -0.01 -0.23 -0.04 2.34 2.06 1omvA1 GLU 16 H -0.03 0.47 -0.03 -0.55 8.60 8.47 1omvA1 GLU 16 HA 0.00 0.03 0.32 -0.75 4.29 3.89 1omvA1 GLU 16 HB2 -0.03 0.13 0.13 -0.04 2.09 2.28 1omvA1 GLU 16 HB3 -0.01 0.01 0.02 -0.04 1.99 1.97 1omvA1 GLU 16 HG2 0.02 0.00 0.04 -0.04 2.34 2.36 1omvA1 GLU 16 HG3 -0.00 -0.06 0.03 -0.04 2.34 2.27 1omvA1 LEU 17 H -0.04 -0.01 -0.92 -0.55 8.37 6.86 1omvA1 LEU 17 HA -0.04 0.12 0.72 -0.75 4.35 4.40 1omvA1 LEU 17 HB2 -0.11 0.63 0.20 -0.04 1.64 2.32 1omvA1 LEU 17 HB3 -0.06 -0.03 0.03 -0.04 1.64 1.53 1omvA1 LEU 17 HG -0.19 -0.04 -0.26 -0.04 1.64 1.12 1omvA1 LEU 17 HD13 -0.18 0.02 -0.06 -0.04 0.93 0.66 1omvA1 LEU 17 HD23 -0.54 -0.03 -0.11 -0.04 0.89 0.16 1omvA1 GLN 18 H -0.01 0.66 0.03 -0.55 8.47 8.60 1omvA1 GLN 18 HA 0.01 0.09 0.46 -0.75 4.36 4.17 1omvA1 GLN 18 HB2 0.02 0.22 0.07 -0.04 2.15 2.42 1omvA1 GLN 18 HB3 0.02 -0.31 0.33 -0.04 2.02 2.02 1omvA1 GLN 18 HG2 0.01 -0.09 0.14 -0.04 2.40 2.42 1omvA1 GLN 18 HG3 0.01 0.52 0.01 -0.04 2.39 2.89 1omvA1 GLN 18 HE21 0.02 -0.05 -0.00 -0.04 6.97 6.89 1omvA1 GLN 18 HE22 0.01 0.02 -0.00 -0.04 7.69 7.68 1omvA1 LEU 19 H 0.02 0.15 0.22 -0.55 8.37 8.21 1omvA1 LEU 19 HA 0.03 0.07 0.43 -0.75 4.35 4.12 1omvA1 LEU 19 HB2 0.03 0.01 0.13 -0.04 1.64 1.77 1omvA1 LEU 19 HB3 0.03 0.02 0.14 -0.04 1.64 1.78 1omvA1 LEU 19 HG 0.02 -0.05 0.07 -0.04 1.64 1.64 1omvA1 LEU 19 HD13 0.02 0.00 0.05 -0.04 0.93 0.96 1omvA1 LEU 19 HD23 0.02 0.00 0.04 -0.04 0.89 0.91 1omvA1 ASN 20 H 0.03 0.36 -0.65 -0.55 8.53 7.73 1omvA1 ASN 20 HA 0.07 0.01 0.48 -0.75 4.76 4.57 1omvA1 ASN 20 HB2 0.03 0.29 0.08 -0.04 2.88 3.24 1omvA1 ASN 20 HB3 0.09 -0.05 -0.04 -0.04 2.79 2.74 1omvA1 ASN 20 HD21 0.06 -0.09 0.07 -0.04 7.03 7.03 1omvA1 ASN 20 HD22 0.04 0.44 0.14 -0.04 7.74 8.32 1omvA1 THR 21 H 0.03 0.37 -0.33 -0.55 8.28 7.81 1omvA1 THR 21 HA 0.03 0.00 0.32 -0.75 4.39 4.00 1omvA1 THR 21 HB -0.00 -0.01 0.07 -0.04 4.32 4.34 1omvA1 THR 21 HG23 0.06 0.08 -0.03 -0.04 1.22 1.30 1omvA1 LYS 22 H 0.72 0.10 0.12 -0.55 8.42 8.80 1omvA1 LYS 22 HA -0.00 0.21 0.73 -0.75 4.32 4.50 1omvA1 LYS 22 HB2 -0.21 -0.03 0.05 -0.04 1.87 1.64 1omvA1 LYS 22 HB3 -0.22 -0.02 0.15 -0.04 1.79 1.66 1omvA1 LYS 22 HG2 0.14 0.23 -0.38 -0.04 1.46 1.41 1omvA1 LYS 22 HG3 0.01 -0.01 -0.04 -0.04 1.46 1.38 1omvA1 LYS 22 HD2 -0.01 -0.09 0.02 -0.04 1.69 1.57 1omvA1 LYS 22 HD3 -0.09 -0.01 0.03 -0.04 1.68 1.56 1omvA1 LYS 22 HE2 -0.06 -0.03 0.03 -0.04 2.99 2.89 1omvA1 LYS 22 HE3 0.01 0.11 -0.03 -0.04 2.99 3.04 1omvA1 PHE 23 H 0.34 0.15 -0.11 -0.55 8.34 8.17 1omvA1 PHE 23 HA 0.10 0.19 0.81 -0.75 4.62 4.97 1omvA1 PHE 23 HB2 0.22 -0.02 -0.09 -0.04 3.15 3.21 1omvA1 PHE 23 HB3 0.21 -0.07 -0.03 -0.04 3.06 3.13 1omvA1 PHE 23 HD2 0.31 -0.14 -0.13 -0.04 7.28 7.27 1omvA1 PHE 23 HE2 -0.05 0.03 -0.08 -0.04 7.38 7.24 1omvA1 PHE 23 HZ -0.32 0.04 -0.07 -0.04 7.32 6.94 1omvA1 THR 24 H 0.23 0.09 0.14 -0.55 8.28 8.20 1omvA1 THR 24 HA 0.11 0.27 0.65 -0.75 4.39 4.67 1omvA1 THR 24 HB 0.07 -0.00 0.16 -0.04 4.32 4.51 1omvA1 THR 24 HG23 0.06 0.06 -0.02 -0.04 1.22 1.28 1omvA1 GLU 25 H 0.07 0.24 0.16 -0.55 8.60 8.53 1omvA1 GLU 25 HA 0.08 0.13 0.40 -0.75 4.29 4.14 1omvA1 GLU 25 HB2 0.04 0.06 0.12 -0.04 2.09 2.27 1omvA1 GLU 25 HB3 0.04 0.02 0.06 -0.04 1.99 2.07 1omvA1 GLU 25 HG2 0.03 0.04 -0.05 -0.04 2.34 2.32 1omvA1 GLU 25 HG3 0.02 -0.05 -0.03 -0.04 2.34 2.24 1omvA1 GLU 26 H 0.08 0.10 -0.09 -0.55 8.60 8.14 1omvA1 GLU 26 HA 0.07 0.15 0.49 -0.75 4.29 4.25 1omvA1 GLU 26 HB2 0.06 0.04 0.09 -0.04 2.09 2.23 1omvA1 GLU 26 HB3 0.07 -0.03 0.07 -0.04 1.99 2.06 1omvA1 GLU 26 HG2 0.07 0.01 -0.14 -0.04 2.34 2.24 1omvA1 GLU 26 HG3 0.06 0.02 0.06 -0.04 2.34 2.44 1omvA1 GLU 27 H 0.15 0.01 -0.34 -0.55 8.60 7.87 1omvA1 GLU 27 HA 0.18 0.12 0.43 -0.75 4.29 4.26 1omvA1 GLU 27 HB2 0.32 -0.04 0.14 -0.04 2.09 2.47 1omvA1 GLU 27 HB3 0.36 0.10 0.05 -0.04 1.99 2.46 1omvA1 GLU 27 HG2 0.13 0.10 0.01 -0.04 2.34 2.53 1omvA1 GLU 27 HG3 0.13 -0.13 0.03 -0.04 2.34 2.32 1omvA1 LEU 28 H 0.21 0.50 -0.14 -0.55 8.37 8.40 1omvA1 LEU 28 HA 0.33 0.07 0.42 -0.75 4.35 4.41 1omvA1 LEU 28 HB2 0.12 0.05 0.11 -0.04 1.64 1.88 1omvA1 LEU 28 HB3 0.17 -0.04 -0.02 -0.04 1.64 1.71 1omvA1 LEU 28 HG 0.22 0.19 -0.19 -0.04 1.64 1.82 1omvA1 LEU 28 HD13 0.03 -0.01 -0.10 -0.04 0.93 0.81 1omvA1 LEU 28 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.74 1omvA1 SER 29 H 0.13 0.41 -0.31 -0.55 8.46 8.15 1omvA1 SER 29 HA 0.10 0.02 0.37 -0.75 4.49 4.23 1omvA1 SER 29 HB2 0.09 0.12 0.17 -0.04 3.95 4.29 1omvA1 SER 29 HB3 0.09 -0.01 0.02 -0.04 3.93 3.99 1omvA1 SER 30 H 0.16 0.36 -0.24 -0.55 8.46 8.19 1omvA1 SER 30 HA 0.10 0.04 0.41 -0.75 4.49 4.28 1omvA1 SER 30 HB2 0.12 0.05 0.14 -0.04 3.95 4.22 1omvA1 SER 30 HB3 0.17 0.08 0.13 -0.04 3.93 4.27 1omvA1 TRP 31 H 0.37 0.55 -0.11 -0.55 7.97 8.24 1omvA1 TRP 31 HA 0.12 0.02 0.39 -0.75 4.62 4.39 1omvA1 TRP 31 HB2 0.08 0.04 0.13 -0.04 3.23 3.44 1omvA1 TRP 31 HB3 0.21 0.10 0.17 -0.04 3.23 3.67 1omvA1 TRP 31 HD1 0.29 -0.10 0.02 -0.04 7.22 7.39 1omvA1 TRP 31 HE1 0.52 0.02 -0.07 -0.04 10.20 10.63 1omvA1 TRP 31 HE3 -0.81 -0.04 -0.06 -0.04 7.59 6.64 1omvA1 TRP 31 HZ2 -0.12 0.03 -0.08 -0.04 7.44 7.24 1omvA1 TRP 31 HZ3 -1.05 -0.02 -0.07 -0.04 7.13 5.95 1omvA1 TRP 31 HH2 -0.24 0.06 -0.04 -0.04 7.19 6.92 1omvA1 TYR 32 H 0.16 0.83 -0.15 -0.55 8.29 8.58 1omvA1 TYR 32 HA -1.07 -0.06 0.34 -0.75 4.56 3.02 1omvA1 TYR 32 HB2 -0.83 -0.01 0.05 -0.04 3.06 2.22 1omvA1 TYR 32 HB3 -0.26 0.16 0.20 -0.04 2.98 3.03 1omvA1 TYR 32 HD2 -0.91 0.01 0.00 -0.04 7.15 6.22 1omvA1 TYR 32 HE2 -0.11 0.03 0.01 -0.04 6.85 6.74 1omvA1 GLN 33 H 0.03 0.72 -0.15 -0.55 8.47 8.53 1omvA1 GLN 33 HA -0.23 -0.02 0.41 -0.75 4.36 3.76 1omvA1 GLN 33 HB2 0.04 0.13 0.25 -0.04 2.15 2.52 1omvA1 GLN 33 HB3 -0.01 -0.05 -0.01 -0.04 2.02 1.91 1omvA1 GLN 33 HG2 0.03 0.10 0.03 -0.04 2.40 2.51 1omvA1 GLN 33 HG3 0.01 -0.06 0.01 -0.04 2.39 2.31 1omvA1 GLN 33 HE21 -0.04 -0.00 -0.01 -0.04 6.97 6.88 1omvA1 GLN 33 HE22 0.02 -0.02 -0.01 -0.04 7.69 7.65 1omvA1 SER 34 H 0.13 0.55 -0.10 -0.55 8.46 8.49 1omvA1 SER 34 HA 0.04 0.01 0.46 -0.75 4.49 4.25 1omvA1 SER 34 HB2 0.12 -0.02 0.10 -0.04 3.95 4.11 1omvA1 SER 34 HB3 0.27 0.09 0.15 -0.04 3.93 4.40 1omvA1 PHE 35 H 0.28 0.75 -0.07 -0.55 8.34 8.74 1omvA1 PHE 35 HA 0.07 -0.02 0.33 -0.75 4.62 4.25 1omvA1 PHE 35 HB2 0.07 0.04 0.04 -0.04 3.15 3.26 1omvA1 PHE 35 HB3 -0.31 0.18 0.19 -0.04 3.06 3.08 1omvA1 PHE 35 HD2 -0.11 0.04 -0.09 -0.04 7.28 7.07 1omvA1 PHE 35 HE2 -0.57 0.02 -0.17 -0.04 7.38 6.61 1omvA1 PHE 35 HZ -0.23 -0.01 -0.33 -0.04 7.32 6.71 1omvA1 LEU 36 H -0.20 0.65 -0.11 -0.55 8.37 8.17 1omvA1 LEU 36 HA -0.23 0.10 0.18 -0.75 4.35 3.65 1omvA1 LEU 36 HB2 -0.32 0.11 0.10 -0.04 1.64 1.50 1omvA1 LEU 36 HB3 -0.19 -0.02 -0.04 -0.04 1.64 1.34 1omvA1 LEU 36 HG -0.79 -0.02 0.02 -0.04 1.64 0.82 1omvA1 LEU 36 HD13 -0.42 -0.02 -0.02 -0.04 0.93 0.43 1omvA1 LEU 36 HD23 -0.08 0.04 -0.01 -0.04 0.89 0.79 1omvA1 LYS 37 H -0.09 0.37 -0.41 -0.55 8.42 7.74 1omvA1 LYS 37 HA -0.07 -0.02 0.40 -0.75 4.32 3.88 1omvA1 LYS 37 HB2 -0.03 0.17 0.13 -0.04 1.87 2.11 1omvA1 LYS 37 HB3 -0.03 -0.09 0.06 -0.04 1.79 1.69 1omvA1 LYS 37 HG2 -0.05 0.34 0.16 -0.04 1.46 1.87 1omvA1 LYS 37 HG3 -0.01 -0.09 0.05 -0.04 1.46 1.36 1omvA1 LYS 37 HD2 -0.03 -0.04 0.03 -0.04 1.69 1.60 1omvA1 LYS 37 HD3 -0.05 -0.01 0.00 -0.04 1.68 1.58 1omvA1 LYS 37 HE2 -0.04 0.02 -0.01 -0.04 2.99 2.92 1omvA1 LYS 37 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.88 1omvA1 GLU 38 H -0.12 0.39 -0.24 -0.55 8.60 8.07 1omvA1 GLU 38 HA -0.07 0.08 0.67 -0.75 4.29 4.20 1omvA1 GLU 38 HB2 -0.16 0.06 0.08 -0.04 2.09 2.03 1omvA1 GLU 38 HB3 -0.06 -0.08 0.05 -0.04 1.99 1.86 1omvA1 GLU 38 HG2 -0.00 0.25 0.02 -0.04 2.34 2.56 1omvA1 GLU 38 HG3 0.04 -0.07 -0.04 -0.04 2.34 2.23 1omvA1 CYS 39 H -0.35 0.62 -0.09 -0.55 8.50 8.14 1omvA1 CYS 39 HA -0.17 0.13 0.79 -0.75 4.58 4.57 1omvA1 CYS 39 HB2 -0.79 -0.07 0.07 -0.04 2.97 2.14 1omvA1 CYS 39 HB3 -0.27 0.03 0.07 -0.04 2.97 2.76 1omvA1 PRO 40 HA -0.10 0.21 0.47 -0.51 4.44 4.52 1omvA1 PRO 40 HB2 -0.05 -0.08 0.05 -0.04 2.28 2.16 1omvA1 PRO 40 HB3 -0.05 -0.01 0.09 -0.04 2.02 2.01 1omvA1 PRO 40 HG2 -0.05 -0.03 0.05 -0.04 2.03 1.96 1omvA1 PRO 40 HG3 -0.07 0.19 0.07 -0.04 2.03 2.17 1omvA1 PRO 40 HD2 -0.08 -0.01 0.09 -0.04 3.68 3.64 1omvA1 PRO 40 HD3 -0.10 0.28 -0.39 -0.04 3.65 3.40 1omvA1 SER 41 H -0.06 0.09 -0.30 -0.55 8.46 7.65 1omvA1 SER 41 HA -0.00 0.11 0.48 -0.75 4.49 4.33 1omvA1 SER 41 HB2 0.01 0.00 0.10 -0.04 3.95 4.02 1omvA1 SER 41 HB3 -0.01 0.01 0.07 -0.04 3.93 3.96 1omvA1 GLY 42 H -0.06 0.84 -0.21 -0.55 8.43 8.46 1omvA1 GLY 42 HA2 0.28 0.04 0.26 -0.51 4.01 4.09 1omvA1 GLY 42 HA3 0.20 0.01 0.44 -0.51 4.01 4.16 1omvA1 ARG 43 H 0.05 0.06 -0.41 -0.55 8.46 7.61 1omvA1 ARG 43 HA 0.14 0.31 0.94 -0.75 4.34 4.98 1omvA1 ARG 43 HB2 0.05 -0.07 -0.08 -0.04 1.90 1.76 1omvA1 ARG 43 HB3 0.07 -0.01 -0.11 -0.04 1.80 1.71 1omvA1 ARG 43 HG2 0.06 0.16 -0.25 -0.04 1.67 1.60 1omvA1 ARG 43 HG3 0.04 -0.03 -0.13 -0.04 1.67 1.52 1omvA1 ARG 43 HD2 0.04 -0.04 -0.23 -0.04 3.22 2.95 1omvA1 ARG 43 HD3 0.09 0.21 -0.02 -0.04 3.22 3.46 1omvA1 ILE 44 H 0.15 0.62 0.26 -0.55 8.25 8.73 1omvA1 ILE 44 HA 0.09 0.12 0.90 -0.75 4.18 4.54 1omvA1 ILE 44 HB 0.18 0.04 -0.17 -0.04 1.89 1.89 1omvA1 ILE 44 HG12 0.32 0.14 -0.21 -0.04 1.49 1.69 1omvA1 ILE 44 HG13 0.16 -0.06 -0.00 -0.04 1.21 1.26 1omvA1 ILE 44 HG23 0.28 0.03 -0.05 -0.04 0.93 1.15 1omvA1 ILE 44 HD13 0.40 0.02 -0.23 -0.04 0.88 1.02 1omvA1 THR 45 H 0.11 0.10 0.15 -0.55 8.28 8.09 1omvA1 THR 45 HA 0.17 0.40 0.73 -0.75 4.39 4.94 1omvA1 THR 45 HB 0.01 -0.00 0.23 -0.04 4.32 4.52 1omvA1 THR 45 HG23 0.05 0.05 0.05 -0.04 1.22 1.33 1omvA1 ARG 46 H -0.23 0.27 0.19 -0.55 8.46 8.13 1omvA1 ARG 46 HA -0.83 0.15 0.36 -0.75 4.34 3.27 1omvA1 ARG 46 HB2 -1.45 0.12 0.10 -0.04 1.90 0.64 1omvA1 ARG 46 HB3 -0.40 -0.07 0.14 -0.04 1.80 1.43 1omvA1 ARG 46 HG2 -0.26 -0.07 -0.19 -0.04 1.67 1.11 1omvA1 ARG 46 HG3 -0.65 0.08 0.03 -0.04 1.67 1.08 1omvA1 ARG 46 HD2 -0.18 -0.01 -0.01 -0.04 3.22 2.98 1omvA1 ARG 46 HD3 -0.31 0.19 0.03 -0.04 3.22 3.09 1omvA1 GLN 47 H -0.08 0.09 -0.10 -0.55 8.47 7.84 1omvA1 GLN 47 HA -0.01 0.11 0.36 -0.75 4.36 4.07 1omvA1 GLN 47 HB2 0.01 -0.05 0.06 -0.04 2.15 2.12 1omvA1 GLN 47 HB3 0.00 0.07 0.00 -0.04 2.02 2.06 1omvA1 GLN 47 HG2 -0.05 -0.08 0.09 -0.04 2.40 2.31 1omvA1 GLN 47 HG3 -0.02 0.05 0.04 -0.04 2.39 2.42 1omvA1 GLN 47 HE21 -0.02 0.03 -0.00 -0.04 6.97 6.94 1omvA1 GLN 47 HE22 -0.01 0.01 0.01 -0.04 7.69 7.65 1omvA1 GLU 48 H 0.07 0.02 -0.27 -0.55 8.60 7.88 1omvA1 GLU 48 HA 0.08 0.08 0.38 -0.75 4.29 4.07 1omvA1 GLU 48 HB2 0.16 0.06 0.06 -0.04 2.09 2.32 1omvA1 GLU 48 HB3 0.11 0.07 0.03 -0.04 1.99 2.17 1omvA1 GLU 48 HG2 0.04 0.07 0.03 -0.04 2.34 2.44 1omvA1 GLU 48 HG3 0.05 -0.13 0.08 -0.04 2.34 2.29 1omvA1 PHE 49 H 0.30 0.45 -0.34 -0.55 8.34 8.20 1omvA1 PHE 49 HA 0.31 0.03 0.36 -0.75 4.62 4.56 1omvA1 PHE 49 HB2 0.35 0.04 -0.02 -0.04 3.15 3.48 1omvA1 PHE 49 HB3 0.17 0.09 0.08 -0.04 3.06 3.36 1omvA1 PHE 49 HD2 0.30 0.00 -0.11 -0.04 7.28 7.44 1omvA1 PHE 49 HE2 0.10 0.04 -0.05 -0.04 7.38 7.43 1omvA1 PHE 49 HZ 0.18 0.03 -0.17 -0.04 7.32 7.32 1omvA1 GLN 50 H 0.18 0.70 -0.08 -0.55 8.47 8.72 1omvA1 GLN 50 HA 0.09 0.00 0.35 -0.75 4.36 4.04 1omvA1 GLN 50 HB2 0.05 0.13 0.17 -0.04 2.15 2.46 1omvA1 GLN 50 HB3 0.06 -0.08 -0.01 -0.04 2.02 1.95 1omvA1 GLN 50 HG2 0.05 -0.00 0.01 -0.04 2.40 2.41 1omvA1 GLN 50 HG3 0.06 0.21 0.03 -0.04 2.39 2.66 1omvA1 GLN 50 HE21 -0.02 -0.04 -0.04 -0.04 6.97 6.83 1omvA1 GLN 50 HE22 0.01 0.03 -0.01 -0.04 7.69 7.69 1omvA1 THR 51 H 0.08 0.50 -0.29 -0.55 8.28 8.03 1omvA1 THR 51 HA 0.03 -0.02 0.32 -0.75 4.39 3.97 1omvA1 THR 51 HB 0.06 0.18 0.11 -0.04 4.32 4.63 1omvA1 THR 51 HG23 -0.01 -0.01 -0.08 -0.04 1.22 1.08 1omvA1 ILE 52 H 0.09 0.42 -0.30 -0.55 8.25 7.91 1omvA1 ILE 52 HA 0.01 -0.01 0.37 -0.75 4.18 3.80 1omvA1 ILE 52 HB 0.01 0.25 0.16 -0.04 1.89 2.28 1omvA1 ILE 52 HG12 0.24 -0.06 0.02 -0.04 1.49 1.66 1omvA1 ILE 52 HG13 0.19 0.16 0.10 -0.04 1.21 1.62 1omvA1 ILE 52 HG23 0.00 -0.02 -0.16 -0.04 0.93 0.72 1omvA1 ILE 52 HD13 0.47 -0.03 -0.03 -0.04 0.88 1.25 1omvA1 TYR 53 H 0.26 0.37 -0.16 -0.55 8.29 8.20 1omvA1 TYR 53 HA 0.37 0.05 0.46 -0.75 4.56 4.69 1omvA1 TYR 53 HB2 0.04 0.08 0.11 -0.04 3.06 3.25 1omvA1 TYR 53 HB3 0.14 -0.03 -0.01 -0.04 2.98 3.04 1omvA1 TYR 53 HD2 -0.22 0.12 0.00 -0.04 7.15 7.01 1omvA1 TYR 53 HE2 -0.28 0.01 -0.07 -0.04 6.85 6.46 1omvA1 SER 54 H 0.13 0.54 -0.10 -0.55 8.46 8.49 1omvA1 SER 54 HA 0.12 0.06 0.34 -0.75 4.49 4.26 1omvA1 SER 54 HB2 0.03 0.04 0.08 -0.04 3.95 4.06 1omvA1 SER 54 HB3 0.03 -0.02 -0.01 -0.04 3.93 3.89 1omvA1 LYS 55 H -0.09 0.59 -0.26 -0.55 8.42 8.11 1omvA1 LYS 55 HA -0.19 -0.01 0.41 -0.75 4.32 3.78 1omvA1 LYS 55 HB2 -0.51 0.18 0.21 -0.04 1.87 1.71 1omvA1 LYS 55 HB3 -1.12 -0.05 -0.06 -0.04 1.79 0.52 1omvA1 LYS 55 HG2 -0.26 -0.06 0.03 -0.04 1.46 1.14 1omvA1 LYS 55 HG3 -0.18 0.01 0.02 -0.04 1.46 1.27 1omvA1 LYS 55 HD2 -0.14 -0.07 -0.04 -0.04 1.69 1.41 1omvA1 LYS 55 HD3 -0.26 0.01 -0.05 -0.04 1.68 1.34 1omvA1 LYS 55 HE2 -0.16 -0.04 -0.02 -0.04 2.99 2.73 1omvA1 LYS 55 HE3 -0.87 0.05 -0.04 -0.04 2.99 2.09 1omvA1 PHE 56 H -0.13 0.45 -0.10 -0.55 8.34 8.01 1omvA1 PHE 56 HA -0.15 0.12 0.76 -0.75 4.62 4.59 1omvA1 PHE 56 HB2 -0.21 0.07 0.10 -0.04 3.15 3.07 1omvA1 PHE 56 HB3 -0.35 -0.06 0.17 -0.04 3.06 2.78 1omvA1 PHE 56 HD2 -0.13 0.05 0.00 -0.04 7.28 7.17 1omvA1 PHE 56 HE2 -0.03 -0.04 -0.02 -0.04 7.38 7.25 1omvA1 PHE 56 HZ -0.02 -0.04 -0.02 -0.04 7.32 7.19 1omvA1 PHE 57 H 0.14 0.35 -0.53 -0.55 8.34 7.76 1omvA1 PHE 57 HA 0.05 0.07 0.74 -0.75 4.62 4.72 1omvA1 PHE 57 HB2 0.10 0.24 0.11 -0.04 3.15 3.55 1omvA1 PHE 57 HB3 0.05 -0.10 0.14 -0.04 3.06 3.10 1omvA1 PHE 57 HD2 0.07 0.02 -0.00 -0.04 7.28 7.34 1omvA1 PHE 57 HE2 0.01 -0.06 -0.02 -0.04 7.38 7.28 1omvA1 PHE 57 HZ 0.09 -0.02 0.01 -0.04 7.32 7.36 1omvA1 PRO 58 HA 0.03 0.15 0.46 -0.51 4.44 4.58 1omvA1 PRO 58 HB2 0.01 -0.05 -0.00 -0.04 2.28 2.19 1omvA1 PRO 58 HB3 -0.00 -0.01 0.12 -0.04 2.02 2.09 1omvA1 PRO 58 HG2 -0.01 -0.05 0.06 -0.04 2.03 1.99 1omvA1 PRO 58 HG3 -0.03 0.33 0.12 -0.04 2.03 2.42 1omvA1 PRO 58 HD2 -0.02 0.01 -0.00 -0.04 3.68 3.62 1omvA1 PRO 58 HD3 -0.04 0.07 -0.75 -0.04 3.65 2.88 1omvA1 GLU 59 H 0.05 0.08 -0.28 -0.55 8.60 7.90 1omvA1 GLU 59 HA 0.03 0.07 0.50 -0.75 4.29 4.14 1omvA1 GLU 59 HB2 0.02 -0.09 0.14 -0.04 2.09 2.13 1omvA1 GLU 59 HB3 0.02 -0.03 0.07 -0.04 1.99 2.01 1omvA1 GLU 59 HG2 0.08 0.13 -0.36 -0.04 2.34 2.14 1omvA1 GLU 59 HG3 0.05 -0.07 -0.02 -0.04 2.34 2.25 1omvA1 ALA 60 H 0.10 0.41 -0.41 -0.55 8.40 7.96 1omvA1 ALA 60 HA 0.02 0.17 0.82 -0.75 4.34 4.60 1omvA1 ALA 60 HB3 0.04 0.11 -0.04 -0.04 1.41 1.48 1omvA1 ASP 61 H 0.02 0.72 0.15 -0.55 8.40 8.74 1omvA1 ASP 61 HA 0.05 0.16 0.86 -0.75 4.63 4.95 1omvA1 ASP 61 HB2 0.03 0.05 0.04 -0.04 2.71 2.79 1omvA1 ASP 61 HB3 0.03 0.08 0.22 -0.04 2.70 3.00 1omvA1 PRO 62 HA 0.06 0.14 0.56 -0.51 4.44 4.69 1omvA1 PRO 62 HB2 0.18 -0.08 0.01 -0.04 2.28 2.35 1omvA1 PRO 62 HB3 -0.04 0.11 -0.01 -0.04 2.02 2.05 1omvA1 PRO 62 HG2 0.15 -0.08 -0.29 -0.04 2.03 1.78 1omvA1 PRO 62 HG3 0.24 0.33 -0.33 -0.04 2.03 2.24 1omvA1 PRO 62 HD2 0.09 0.11 0.08 -0.04 3.68 3.92 1omvA1 PRO 62 HD3 0.11 0.28 -0.35 -0.04 3.65 3.64 1omvA1 LYS 63 H 0.06 0.18 -0.30 -0.55 8.42 7.81 1omvA1 LYS 63 HA 0.06 0.07 0.35 -0.75 4.32 4.04 1omvA1 LYS 63 HB2 0.04 0.06 0.07 -0.04 1.87 2.00 1omvA1 LYS 63 HB3 0.03 -0.03 0.09 -0.04 1.79 1.84 1omvA1 LYS 63 HG2 -0.00 -0.01 -0.25 -0.04 1.46 1.17 1omvA1 LYS 63 HG3 0.01 -0.01 -0.01 -0.04 1.46 1.41 1omvA1 LYS 63 HD2 0.01 0.03 -0.01 -0.04 1.69 1.68 1omvA1 LYS 63 HD3 0.01 0.01 -0.04 -0.04 1.68 1.61 1omvA1 LYS 63 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 1omvA1 LYS 63 HE3 -0.02 -0.01 -0.06 -0.04 2.99 2.87 1omvA1 ALA 64 H 0.06 0.19 -0.06 -0.55 8.40 8.05 1omvA1 ALA 64 HA -0.04 0.04 0.36 -0.75 4.34 3.94 1omvA1 ALA 64 HB3 0.11 0.04 0.07 -0.04 1.41 1.59 1omvA1 TYR 65 H 0.20 0.14 -0.33 -0.55 8.29 7.75 1omvA1 TYR 65 HA 0.11 0.04 0.31 -0.75 4.56 4.26 1omvA1 TYR 65 HB2 0.01 0.16 -0.06 -0.04 3.06 3.13 1omvA1 TYR 65 HB3 -0.05 0.01 0.08 -0.04 2.98 2.99 1omvA1 TYR 65 HD2 -0.10 -0.04 -0.12 -0.04 7.15 6.86 1omvA1 TYR 65 HE2 0.10 0.02 0.02 -0.04 6.85 6.94 1omvA1 ALA 66 H 0.10 0.75 -0.03 -0.55 8.40 8.68 1omvA1 ALA 66 HA -0.28 0.01 0.36 -0.75 4.34 3.67 1omvA1 ALA 66 HB3 -0.04 0.00 0.07 -0.04 1.41 1.39 1omvA1 GLN 67 H 0.00 0.67 -0.16 -0.55 8.47 8.43 1omvA1 GLN 67 HA 0.02 -0.05 0.38 -0.75 4.36 3.95 1omvA1 GLN 67 HB2 -0.21 0.12 0.14 -0.04 2.15 2.16 1omvA1 GLN 67 HB3 -0.15 -0.04 0.01 -0.04 2.02 1.79 1omvA1 GLN 67 HG2 -0.06 -0.10 -0.01 -0.04 2.40 2.19 1omvA1 GLN 67 HG3 -0.03 0.42 0.01 -0.04 2.39 2.75 1omvA1 GLN 67 HE21 -0.05 -0.02 -0.05 -0.04 6.97 6.80 1omvA1 GLN 67 HE22 -0.06 -0.04 -0.06 -0.04 7.69 7.49 1omvA1 HIS 68 H -0.07 0.66 -0.08 -0.55 8.41 8.37 1omvA1 HIS 68 HA -0.05 0.01 0.44 -0.75 4.63 4.28 1omvA1 HIS 68 HB2 -0.14 0.11 0.16 -0.04 3.26 3.35 1omvA1 HIS 68 HB3 -0.19 0.01 -0.00 -0.04 3.20 2.98 1omvA1 HIS 68 HD2 -0.02 -0.06 -0.24 -0.04 6.97 6.61 1omvA1 HIS 68 HE1 -0.07 -0.08 -0.04 -0.04 7.75 7.52 1omvA1 VAL 69 H -0.02 0.60 -0.14 -0.55 8.24 8.13 1omvA1 VAL 69 HA 0.18 0.01 0.34 -0.75 4.13 3.91 1omvA1 VAL 69 HB 0.14 0.07 0.13 -0.04 2.12 2.42 1omvA1 VAL 69 HG13 0.37 -0.02 -0.16 -0.04 0.97 1.11 1omvA1 VAL 69 HG23 -0.39 0.06 -0.03 -0.04 0.95 0.55 1omvA1 PHE 70 H 0.28 0.62 -0.13 -0.55 8.34 8.56 1omvA1 PHE 70 HA -0.20 -0.05 0.33 -0.75 4.62 3.94 1omvA1 PHE 70 HB2 -0.11 -0.06 0.05 -0.04 3.15 2.98 1omvA1 PHE 70 HB3 0.02 0.16 0.17 -0.04 3.06 3.37 1omvA1 PHE 70 HD2 -0.16 0.08 -0.24 -0.04 7.28 6.92 1omvA1 PHE 70 HE2 -0.01 0.19 -0.36 -0.04 7.38 7.16 1omvA1 PHE 70 HZ 0.00 -0.07 -0.85 -0.04 7.32 6.36 1omvA1 ARG 71 H 0.22 0.53 -0.17 -0.55 8.46 8.49 1omvA1 ARG 71 HA 0.13 0.13 0.50 -0.75 4.34 4.34 1omvA1 ARG 71 HB2 0.11 -0.03 0.10 -0.04 1.90 2.04 1omvA1 ARG 71 HB3 0.04 0.10 0.16 -0.04 1.80 2.06 1omvA1 ARG 71 HG2 0.02 0.05 0.06 -0.04 1.67 1.75 1omvA1 ARG 71 HG3 0.01 -0.10 -0.03 -0.04 1.67 1.51 1omvA1 ARG 71 HD2 -0.08 -0.03 -0.53 -0.04 3.22 2.54 1omvA1 ARG 71 HD3 -0.06 0.10 0.01 -0.04 3.22 3.23 1omvA1 SER 72 H 0.00 0.42 -0.41 -0.55 8.46 7.92 1omvA1 SER 72 HA -0.27 0.11 0.26 -0.75 4.49 3.83 1omvA1 SER 72 HB2 -0.66 -0.13 -0.10 -0.04 3.95 3.02 1omvA1 SER 72 HB3 -0.31 0.08 0.05 -0.04 3.93 3.70 1omvA1 PHE 73 H 0.04 0.45 -0.65 -0.55 8.34 7.63 1omvA1 PHE 73 HA -0.03 0.06 0.67 -0.75 4.62 4.56 1omvA1 PHE 73 HB2 -0.30 0.23 0.07 -0.04 3.15 3.11 1omvA1 PHE 73 HB3 -0.16 -0.16 0.17 -0.04 3.06 2.87 1omvA1 PHE 73 HD2 -0.09 0.11 0.02 -0.04 7.28 7.28 1omvA1 PHE 73 HE2 0.00 -0.02 -0.07 -0.04 7.38 7.25 1omvA1 PHE 73 HZ -0.29 -0.02 -0.24 -0.04 7.32 6.72 1omvA1 ASP 74 H -0.08 0.45 -0.60 -0.55 8.40 7.62 1omvA1 ASP 74 HA -0.04 -0.03 0.12 -0.75 4.63 3.92 1omvA1 ASP 74 HB2 -0.04 0.06 -0.11 -0.04 2.71 2.59 1omvA1 ASP 74 HB3 -0.01 -0.05 0.13 -0.04 2.70 2.73 1omvA1 ASP 78 HA -0.08 -0.15 0.17 -0.75 4.63 3.81 1omvA1 ASP 78 HB2 -0.07 -0.04 0.08 -0.04 2.71 2.65 1omvA1 ASP 78 HB3 0.03 0.05 0.05 -0.04 2.70 2.79 1omvA1 GLY 79 H 0.08 0.03 0.14 -0.55 8.43 8.13 1omvA1 GLY 79 HA2 0.09 -0.04 0.32 -0.51 4.01 3.87 1omvA1 GLY 79 HA3 0.13 0.24 0.84 -0.51 4.01 4.70 1omvA1 THR 80 H 0.12 0.29 0.08 -0.55 8.28 8.22 1omvA1 THR 80 HA 0.34 0.18 0.66 -0.75 4.39 4.82 1omvA1 THR 80 HB 0.11 -0.02 -0.11 -0.04 4.32 4.26 1omvA1 THR 80 HG23 0.09 -0.04 -0.39 -0.04 1.22 0.85 1omvA1 LEU 81 H 0.11 0.56 0.30 -0.55 8.37 8.79 1omvA1 LEU 81 HA -0.20 0.21 0.87 -0.75 4.35 4.47 1omvA1 LEU 81 HB2 -0.05 -0.05 0.03 -0.04 1.64 1.53 1omvA1 LEU 81 HB3 -0.30 -0.08 0.02 -0.04 1.64 1.24 1omvA1 LEU 81 HG -0.60 -0.02 -0.17 -0.04 1.64 0.81 1omvA1 LEU 81 HD13 -0.69 -0.01 -0.16 -0.04 0.93 0.02 1omvA1 LEU 81 HD23 -0.85 0.08 -0.12 -0.04 0.89 -0.05 1omvA1 ASP 82 H -0.11 0.09 0.16 -0.55 8.40 7.99 1omvA1 ASP 82 HA 0.06 0.42 0.91 -0.75 4.63 5.26 1omvA1 ASP 82 HB2 0.02 -0.02 0.23 -0.04 2.71 2.90 1omvA1 ASP 82 HB3 -0.01 0.11 0.09 -0.04 2.70 2.85 1omvA1 PHE 83 H 0.09 0.28 0.21 -0.55 8.34 8.37 1omvA1 PHE 83 HA -0.67 0.13 0.34 -0.75 4.62 3.67 1omvA1 PHE 83 HB2 -0.30 0.14 0.13 -0.04 3.15 3.08 1omvA1 PHE 83 HB3 -0.31 -0.09 0.11 -0.04 3.06 2.74 1omvA1 PHE 83 HD2 -1.26 -0.01 -0.12 -0.04 7.28 5.84 1omvA1 PHE 83 HE2 -0.86 0.01 -0.16 -0.04 7.38 6.33 1omvA1 PHE 83 HZ -0.74 0.01 -0.06 -0.04 7.32 6.49 1omvA1 LYS 84 H -0.13 0.09 -0.13 -0.55 8.42 7.69 1omvA1 LYS 84 HA -0.43 0.08 0.32 -0.75 4.32 3.55 1omvA1 LYS 84 HB2 -0.14 -0.04 0.08 -0.04 1.87 1.73 1omvA1 LYS 84 HB3 -0.15 -0.01 0.05 -0.04 1.79 1.64 1omvA1 LYS 84 HG2 -0.16 0.06 -0.23 -0.04 1.46 1.08 1omvA1 LYS 84 HG3 -0.16 -0.01 -0.05 -0.04 1.46 1.20 1omvA1 LYS 84 HD2 -0.07 0.03 -0.18 -0.04 1.69 1.43 1omvA1 LYS 84 HD3 -0.08 -0.06 -0.03 -0.04 1.68 1.47 1omvA1 LYS 84 HE2 -0.03 0.06 -0.09 -0.04 2.99 2.89 1omvA1 LYS 84 HE3 -0.03 0.02 -0.04 -0.04 2.99 2.90 1omvA1 GLN 85 H -0.25 0.05 -0.23 -0.55 8.47 7.49 1omvA1 GLN 85 HA -0.51 0.11 0.45 -0.75 4.36 3.65 1omvA1 GLN 85 HB2 -0.38 -0.03 0.12 -0.04 2.15 1.81 1omvA1 GLN 85 HB3 -0.89 0.14 0.05 -0.04 2.02 1.28 1omvA1 GLN 85 HG2 -0.09 0.08 0.03 -0.04 2.40 2.38 1omvA1 GLN 85 HG3 -0.16 -0.19 0.07 -0.04 2.39 2.07 1omvA1 GLN 85 HE21 -0.01 0.20 0.11 -0.04 6.97 7.23 1omvA1 GLN 85 HE22 0.09 -0.03 0.07 -0.04 7.69 7.79 1omvA1 TYR 86 H -0.25 0.52 -0.19 -0.55 8.29 7.82 1omvA1 TYR 86 HA -0.26 0.06 0.35 -0.75 4.56 3.96 1omvA1 TYR 86 HB2 -0.04 -0.02 -0.04 -0.04 3.06 2.92 1omvA1 TYR 86 HB3 -0.37 0.09 0.05 -0.04 2.98 2.71 1omvA1 TYR 86 HD2 -0.37 0.05 -0.09 -0.04 7.15 6.69 1omvA1 TYR 86 HE2 -0.19 -0.01 -0.10 -0.04 6.85 6.50 1omvA1 VAL 87 H -0.61 0.54 -0.26 -0.55 8.24 7.35 1omvA1 VAL 87 HA -0.73 0.06 0.42 -0.75 4.13 3.12 1omvA1 VAL 87 HB -0.79 0.06 0.12 -0.04 2.12 1.47 1omvA1 VAL 87 HG13 -0.40 -0.02 -0.18 -0.04 0.97 0.34 1omvA1 VAL 87 HG23 -2.11 0.01 -0.04 -0.04 0.95 -1.24 1omvA1 ILE 88 H -0.38 0.58 -0.05 -0.55 8.25 7.85 1omvA1 ILE 88 HA -0.17 0.01 0.39 -0.75 4.18 3.66 1omvA1 ILE 88 HB -0.19 0.04 0.14 -0.04 1.89 1.83 1omvA1 ILE 88 HG12 -0.18 -0.01 -0.03 -0.04 1.49 1.23 1omvA1 ILE 88 HG13 -0.25 0.11 0.10 -0.04 1.21 1.12 1omvA1 ILE 88 HG23 0.01 0.00 -0.10 -0.04 0.93 0.80 1omvA1 ILE 88 HD13 -0.06 -0.02 -0.08 -0.04 0.88 0.67 1omvA1 ALA 89 H -0.40 0.70 -0.24 -0.55 8.40 7.91 1omvA1 ALA 89 HA 0.04 0.03 0.30 -0.75 4.34 3.96 1omvA1 ALA 89 HB3 -0.18 0.02 -0.00 -0.04 1.41 1.20 1omvA1 LEU 90 H -0.04 0.40 -0.31 -0.55 8.37 7.87 1omvA1 LEU 90 HA 0.22 0.03 0.40 -0.75 4.35 4.25 1omvA1 LEU 90 HB2 0.04 0.12 0.13 -0.04 1.64 1.89 1omvA1 LEU 90 HB3 0.07 -0.05 -0.04 -0.04 1.64 1.58 1omvA1 LEU 90 HG -0.03 0.08 0.03 -0.04 1.64 1.69 1omvA1 LEU 90 HD13 -0.15 -0.03 -0.05 -0.04 0.93 0.66 1omvA1 LEU 90 HD23 0.06 -0.01 -0.04 -0.04 0.89 0.86 1omvA1 HIS 91 H 0.20 0.42 -0.24 -0.55 8.41 8.25 1omvA1 HIS 91 HA 0.07 -0.03 0.38 -0.75 4.63 4.30 1omvA1 HIS 91 HB2 -0.05 0.11 0.14 -0.04 3.26 3.43 1omvA1 HIS 91 HB3 0.01 0.03 -0.09 -0.04 3.20 3.11 1omvA1 HIS 91 HD2 0.10 0.28 -0.10 -0.04 6.97 7.21 1omvA1 HIS 91 HE1 0.32 -0.06 -0.08 -0.04 7.75 7.88 1omvA1 MET 92 H -0.10 0.59 -0.13 -0.55 8.47 8.28 1omvA1 MET 92 HA -0.12 0.01 0.33 -0.75 4.52 3.99 1omvA1 MET 92 HB2 -0.84 0.13 0.09 -0.04 2.15 1.49 1omvA1 MET 92 HB3 -1.97 -0.06 -0.04 -0.04 2.03 -0.09 1omvA1 MET 92 HG2 -0.54 0.22 -0.01 -0.04 2.63 2.25 1omvA1 MET 92 HG3 -2.37 -0.05 -0.06 -0.04 2.56 0.04 1omvA1 MET 92 HE3 -0.05 0.02 -0.10 -0.04 2.10 1.93 1omvA1 THR 93 H 0.08 0.39 -0.26 -0.55 8.28 7.94 1omvA1 THR 93 HA 0.42 0.11 0.58 -0.75 4.39 4.74 1omvA1 THR 93 HB 0.56 -0.05 0.08 -0.04 4.32 4.88 1omvA1 THR 93 HG23 0.24 0.04 -0.03 -0.04 1.22 1.43 1omvA1 SER 94 H 0.12 0.38 -0.16 -0.55 8.46 8.26 1omvA1 SER 94 HA 0.13 0.12 1.01 -0.75 4.49 4.99 1omvA1 SER 94 HB2 0.04 0.04 -0.00 -0.04 3.95 3.99 1omvA1 SER 94 HB3 0.06 -0.08 0.14 -0.04 3.93 4.00 1omvA1 ALA 95 H 0.06 0.68 0.15 -0.55 8.40 8.75 1omvA1 ALA 95 HA 0.01 0.08 0.77 -0.75 4.34 4.45 1omvA1 ALA 95 HB3 -0.08 -0.02 -0.03 -0.04 1.41 1.24 1omvA1 GLY 96 H 0.02 0.05 0.13 -0.55 8.43 8.09 1omvA1 GLY 96 HA2 0.05 -0.00 0.34 -0.51 4.01 3.88 1omvA1 GLY 96 HA3 0.08 0.17 0.53 -0.51 4.01 4.28 1omvA1 LYS 97 H 0.06 0.13 0.15 -0.55 8.42 8.20 1omvA1 LYS 97 HA 0.03 0.19 0.80 -0.75 4.32 4.59 1omvA1 LYS 97 HB2 0.05 -0.03 0.10 -0.04 1.87 1.95 1omvA1 LYS 97 HB3 0.03 -0.07 0.06 -0.04 1.79 1.77 1omvA1 LYS 97 HG2 0.02 0.08 -0.06 -0.04 1.46 1.46 1omvA1 LYS 97 HG3 0.03 0.00 -0.03 -0.04 1.46 1.42 1omvA1 LYS 97 HD2 0.02 -0.00 -0.00 -0.04 1.69 1.66 1omvA1 LYS 97 HD3 0.02 -0.00 0.00 -0.04 1.68 1.66 1omvA1 LYS 97 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 1omvA1 LYS 97 HE3 0.01 0.03 -0.02 -0.04 2.99 2.97 1omvA1 THR 98 H 0.02 0.21 0.13 -0.55 8.28 8.10 1omvA1 THR 98 HA 0.13 0.17 0.31 -0.75 4.39 4.25 1omvA1 THR 98 HB 0.01 -0.01 0.06 -0.04 4.32 4.33 1omvA1 THR 98 HG23 0.01 0.02 -0.09 -0.04 1.22 1.11 1omvA1 ASN 99 H 0.06 0.07 -0.29 -0.55 8.53 7.82 1omvA1 ASN 99 HA 0.08 0.11 0.33 -0.75 4.76 4.53 1omvA1 ASN 99 HB2 0.04 -0.05 0.01 -0.04 2.88 2.85 1omvA1 ASN 99 HB3 0.04 0.03 -0.05 -0.04 2.79 2.77 1omvA1 ASN 99 HD21 0.00 0.08 0.02 -0.04 7.03 7.09 1omvA1 ASN 99 HD22 0.01 -0.03 0.01 -0.04 7.74 7.69 1omvA1 GLN 100 H 0.11 0.48 -0.39 -0.55 8.47 8.12 1omvA1 GLN 100 HA 0.09 0.11 0.72 -0.75 4.36 4.53 1omvA1 GLN 100 HB2 0.10 0.12 0.04 -0.04 2.15 2.36 1omvA1 GLN 100 HB3 0.07 -0.01 0.14 -0.04 2.02 2.19 1omvA1 GLN 100 HG2 0.06 -0.01 -0.10 -0.04 2.40 2.30 1omvA1 GLN 100 HG3 0.07 -0.03 0.01 -0.04 2.39 2.41 1omvA1 GLN 100 HE21 0.04 0.03 -0.09 -0.04 6.97 6.92 1omvA1 GLN 100 HE22 0.05 -0.00 -0.00 -0.04 7.69 7.69 1omvA1 LYS 101 H 0.22 0.48 -0.31 -0.55 8.42 8.25 1omvA1 LYS 101 HA 0.26 0.17 0.91 -0.75 4.32 4.91 1omvA1 LYS 101 HB2 0.61 0.12 0.08 -0.04 1.87 2.63 1omvA1 LYS 101 HB3 0.51 -0.06 0.15 -0.04 1.79 2.35 1omvA1 LYS 101 HG2 0.17 0.01 -0.16 -0.04 1.46 1.45 1omvA1 LYS 101 HG3 0.21 0.04 -0.15 -0.04 1.46 1.52 1omvA1 LYS 101 HD2 0.45 -0.11 -0.07 -0.04 1.69 1.92 1omvA1 LYS 101 HD3 0.36 0.03 0.03 -0.04 1.68 2.05 1omvA1 LYS 101 HE2 0.13 0.02 -0.10 -0.04 2.99 3.00 1omvA1 LYS 101 HE3 0.14 -0.16 -0.50 -0.04 2.99 2.42 1omvA1 LEU 102 H 0.21 0.25 -0.19 -0.55 8.37 8.10 1omvA1 LEU 102 HA 0.38 0.11 0.35 -0.75 4.35 4.44 1omvA1 LEU 102 HB2 0.15 -0.00 0.02 -0.04 1.64 1.76 1omvA1 LEU 102 HB3 0.16 -0.01 -0.02 -0.04 1.64 1.73 1omvA1 LEU 102 HG 0.14 0.09 0.02 -0.04 1.64 1.85 1omvA1 LEU 102 HD13 0.03 0.01 -0.04 -0.04 0.93 0.88 1omvA1 LEU 102 HD23 0.15 -0.00 -0.15 -0.04 0.89 0.84 1omvA1 GLU 103 H 0.20 0.16 -0.22 -0.55 8.60 8.19 1omvA1 GLU 103 HA 0.15 0.06 0.42 -0.75 4.29 4.16 1omvA1 GLU 103 HB2 0.09 0.03 -0.00 -0.04 2.09 2.17 1omvA1 GLU 103 HB3 0.10 0.01 0.05 -0.04 1.99 2.10 1omvA1 GLU 103 HG2 0.19 0.07 -0.09 -0.04 2.34 2.47 1omvA1 GLU 103 HG3 0.11 0.07 -0.01 -0.04 2.34 2.47 1omvA1 TRP 104 H 0.34 0.11 -0.24 -0.55 7.97 7.63 1omvA1 TRP 104 HA -0.08 0.09 0.42 -0.75 4.62 4.30 1omvA1 TRP 104 HB2 -0.03 -0.01 0.06 -0.04 3.23 3.22 1omvA1 TRP 104 HB3 0.01 0.12 0.10 -0.04 3.23 3.42 1omvA1 TRP 104 HD1 -0.41 -0.01 -0.04 -0.04 7.22 6.72 1omvA1 TRP 104 HE1 -0.87 0.06 -0.12 -0.04 10.20 9.23 1omvA1 TRP 104 HE3 -0.29 0.06 -0.13 -0.04 7.59 7.19 1omvA1 TRP 104 HZ2 -0.14 0.04 -0.04 -0.04 7.44 7.26 1omvA1 TRP 104 HZ3 -1.86 0.02 -0.12 -0.04 7.13 5.13 1omvA1 TRP 104 HH2 -0.28 0.03 -0.12 -0.04 7.19 6.77 1omvA1 ALA 105 H 0.29 0.61 -0.13 -0.55 8.40 8.62 1omvA1 ALA 105 HA -0.67 0.05 0.32 -0.75 4.34 3.29 1omvA1 ALA 105 HB3 0.54 0.04 0.01 -0.04 1.41 1.96 1omvA1 PHE 106 H 0.16 0.44 -0.37 -0.55 8.34 8.01 1omvA1 PHE 106 HA -0.96 -0.03 0.31 -0.75 4.62 3.19 1omvA1 PHE 106 HB2 -0.18 0.00 0.09 -0.04 3.15 3.02 1omvA1 PHE 106 HB3 -0.15 0.23 0.12 -0.04 3.06 3.21 1omvA1 PHE 106 HD2 -0.42 0.06 -0.13 -0.04 7.28 6.75 1omvA1 PHE 106 HE2 -0.14 0.03 -0.22 -0.04 7.38 7.01 1omvA1 PHE 106 HZ -0.10 0.33 -0.23 -0.04 7.32 7.28 1omvA1 SER 107 H -0.26 0.34 -0.26 -0.55 8.46 7.74 1omvA1 SER 107 HA -0.40 -0.05 0.37 -0.75 4.49 3.66 1omvA1 SER 107 HB2 -0.70 0.15 0.15 -0.04 3.95 3.52 1omvA1 SER 107 HB3 -0.38 0.10 0.11 -0.04 3.93 3.72 1omvA1 LEU 108 H -0.92 0.39 -0.33 -0.55 8.37 6.97 1omvA1 LEU 108 HA -0.65 0.08 0.37 -0.75 4.35 3.39 1omvA1 LEU 108 HB2 -1.80 -0.02 0.02 -0.04 1.64 -0.19 1omvA1 LEU 108 HB3 -0.88 0.14 0.16 -0.04 1.64 1.02 1omvA1 LEU 108 HG -0.71 -0.04 -0.31 -0.04 1.64 0.54 1omvA1 LEU 108 HD13 -0.37 0.00 -0.15 -0.04 0.93 0.38 1omvA1 LEU 108 HD23 -0.50 -0.00 -0.07 -0.04 0.89 0.27 1omvA1 TYR 109 H -0.38 0.60 -0.04 -0.55 8.29 7.92 1omvA1 TYR 109 HA -0.32 0.03 0.40 -0.75 4.56 3.92 1omvA1 TYR 109 HB2 -0.60 0.09 0.06 -0.04 3.06 2.56 1omvA1 TYR 109 HB3 -0.33 -0.15 -0.07 -0.04 2.98 2.38 1omvA1 TYR 109 HD2 -0.12 0.06 -0.03 -0.04 7.15 7.01 1omvA1 TYR 109 HE2 0.18 0.04 -0.02 -0.04 6.85 7.01 1omvA1 ASP 110 H -0.60 0.64 -0.38 -0.55 8.40 7.51 1omvA1 ASP 110 HA -0.33 -0.05 0.58 -0.75 4.63 4.07 1omvA1 ASP 110 HB2 -1.03 -0.03 -0.14 -0.04 2.71 1.46 1omvA1 ASP 110 HB3 -0.63 0.19 0.10 -0.04 2.70 2.32 1omvA1 VAL 111 H -0.21 0.38 -0.06 -0.55 8.24 7.80 1omvA1 VAL 111 HA -0.15 0.26 0.26 -0.75 4.13 3.75 1omvA1 VAL 111 HB -0.09 -0.20 0.15 -0.04 2.12 1.93 1omvA1 VAL 111 HG13 0.03 0.01 -0.11 -0.04 0.97 0.86 1omvA1 VAL 111 HG23 -0.19 0.06 0.13 -0.04 0.95 0.90 1omvA1 ASP 112 H -0.10 -0.01 -0.05 -0.55 8.40 7.70 1omvA1 ASP 112 HA -0.05 0.21 0.55 -0.75 4.63 4.59 1omvA1 ASP 112 HB2 -0.04 0.05 0.12 -0.04 2.71 2.79 1omvA1 ASP 112 HB3 -0.05 -0.02 0.07 -0.04 2.70 2.67 1omvA1 GLY 113 H -0.14 0.27 -0.57 -0.55 8.43 7.44 1omvA1 GLY 113 HA2 -0.14 0.10 0.29 -0.51 4.01 3.74 1omvA1 GLY 113 HA3 -0.09 0.13 0.38 -0.51 4.01 3.92 1omvA1 ASN 114 H -0.07 0.03 -0.22 -0.55 8.53 7.72 1omvA1 ASN 114 HA -0.02 0.24 0.60 -0.75 4.76 4.82 1omvA1 ASN 114 HB2 -0.01 0.02 0.13 -0.04 2.88 2.98 1omvA1 ASN 114 HB3 -0.03 0.05 -0.02 -0.04 2.79 2.75 1omvA1 ASN 114 HD21 -0.01 -0.02 -0.07 -0.04 7.03 6.88 1omvA1 ASN 114 HD22 -0.01 0.03 -0.02 -0.04 7.74 7.70 1omvA1 GLY 115 H -0.03 0.11 -0.50 -0.55 8.43 7.45 1omvA1 GLY 115 HA2 0.12 0.03 0.27 -0.51 4.01 3.92 1omvA1 GLY 115 HA3 0.06 0.18 0.70 -0.51 4.01 4.44 1omvA1 THR 116 H 0.01 0.13 -0.26 -0.55 8.28 7.61 1omvA1 THR 116 HA 0.24 0.23 0.85 -0.75 4.39 4.96 1omvA1 THR 116 HB 0.08 -0.01 -0.09 -0.04 4.32 4.26 1omvA1 THR 116 HG23 0.06 -0.02 -0.29 -0.04 1.22 0.94 1omvA1 ILE 117 H 0.10 0.67 0.28 -0.55 8.25 8.75 1omvA1 ILE 117 HA -0.11 0.10 0.87 -0.75 4.18 4.29 1omvA1 ILE 117 HB 0.07 -0.05 0.08 -0.04 1.89 1.95 1omvA1 ILE 117 HG12 -0.43 0.07 -0.42 -0.04 1.49 0.66 1omvA1 ILE 117 HG13 -0.35 -0.06 -0.25 -0.04 1.21 0.51 1omvA1 ILE 117 HG23 -0.00 0.06 -0.16 -0.04 0.93 0.79 1omvA1 ILE 117 HD13 -0.46 0.01 -0.13 -0.04 0.88 0.26 1omvA1 SER 118 H -0.08 0.11 0.21 -0.55 8.46 8.15 1omvA1 SER 118 HA 0.06 0.37 0.90 -0.75 4.49 5.05 1omvA1 SER 118 HB2 -0.10 0.04 0.18 -0.04 3.95 4.03 1omvA1 SER 118 HB3 -0.04 0.09 0.04 -0.04 3.93 3.98 1omvA1 LYS 119 H -0.47 0.35 0.21 -0.55 8.42 7.96 1omvA1 LYS 119 HA -1.84 0.12 0.41 -0.75 4.32 2.26 1omvA1 LYS 119 HB2 -1.05 0.20 0.20 -0.04 1.87 1.17 1omvA1 LYS 119 HB3 -0.47 -0.05 0.20 -0.04 1.79 1.43 1omvA1 LYS 119 HG2 -0.49 -0.05 -0.15 -0.04 1.46 0.73 1omvA1 LYS 119 HG3 -1.25 0.03 0.00 -0.04 1.46 0.20 1omvA1 LYS 119 HD2 -0.23 0.04 0.01 -0.04 1.69 1.47 1omvA1 LYS 119 HD3 -0.20 -0.03 0.03 -0.04 1.68 1.45 1omvA1 LYS 119 HE2 -0.12 -0.02 -0.05 -0.04 2.99 2.76 1omvA1 LYS 119 HE3 -0.02 0.05 -0.05 -0.04 2.99 2.92 1omvA1 ASN 120 H -0.28 0.14 -0.03 -0.55 8.53 7.81 1omvA1 ASN 120 HA -0.18 0.09 0.38 -0.75 4.76 4.31 1omvA1 ASN 120 HB2 -0.12 -0.03 0.06 -0.04 2.88 2.75 1omvA1 ASN 120 HB3 -0.10 0.06 0.01 -0.04 2.79 2.72 1omvA1 ASN 120 HD21 -0.07 0.03 0.02 -0.04 7.03 6.97 1omvA1 ASN 120 HD22 -0.07 0.01 0.02 -0.04 7.74 7.66 1omvA1 GLU 121 H -0.19 0.03 -0.37 -0.55 8.60 7.52 1omvA1 GLU 121 HA -0.12 0.05 0.50 -0.75 4.29 3.97 1omvA1 GLU 121 HB2 -0.13 0.04 0.25 -0.04 2.09 2.21 1omvA1 GLU 121 HB3 -0.13 0.34 0.27 -0.04 1.99 2.42 1omvA1 GLU 121 HG2 -0.10 0.04 0.11 -0.04 2.34 2.35 1omvA1 GLU 121 HG3 -0.11 -0.09 0.11 -0.04 2.34 2.20 1omvA1 VAL 122 H -0.19 0.43 -0.15 -0.55 8.24 7.78 1omvA1 VAL 122 HA 0.26 0.07 0.45 -0.75 4.13 4.16 1omvA1 VAL 122 HB -0.17 0.15 0.16 -0.04 2.12 2.21 1omvA1 VAL 122 HG13 0.19 -0.00 -0.08 -0.04 0.97 1.03 1omvA1 VAL 122 HG23 0.11 0.03 -0.04 -0.04 0.95 1.01 1omvA1 LEU 123 H -0.13 0.37 -0.18 -0.55 8.37 7.89 1omvA1 LEU 123 HA -0.02 0.02 0.37 -0.75 4.35 3.97 1omvA1 LEU 123 HB2 -0.10 -0.01 0.06 -0.04 1.64 1.55 1omvA1 LEU 123 HB3 -0.10 0.12 0.14 -0.04 1.64 1.76 1omvA1 LEU 123 HG -0.05 0.02 -0.21 -0.04 1.64 1.37 1omvA1 LEU 123 HD13 -0.05 -0.02 -0.09 -0.04 0.93 0.73 1omvA1 LEU 123 HD23 -0.06 -0.01 -0.04 -0.04 0.89 0.74 1omvA1 GLU 124 H -0.09 0.50 -0.17 -0.55 8.60 8.30 1omvA1 GLU 124 HA -0.04 -0.02 0.40 -0.75 4.29 3.88 1omvA1 GLU 124 HB2 -0.12 0.07 0.28 -0.04 2.09 2.28 1omvA1 GLU 124 HB3 -0.22 0.05 0.03 -0.04 1.99 1.81 1omvA1 GLU 124 HG2 0.02 -0.03 0.05 -0.04 2.34 2.33 1omvA1 GLU 124 HG3 -0.04 -0.02 0.02 -0.04 2.34 2.26 1omvA1 ILE 125 H -0.21 0.54 -0.02 -0.55 8.25 8.02 1omvA1 ILE 125 HA -0.39 0.01 0.45 -0.75 4.18 3.50 1omvA1 ILE 125 HB -0.48 0.05 0.13 -0.04 1.89 1.55 1omvA1 ILE 125 HG12 -0.44 0.10 0.14 -0.04 1.49 1.24 1omvA1 ILE 125 HG13 -0.79 0.02 -0.13 -0.04 1.21 0.27 1omvA1 ILE 125 HG23 -0.78 0.00 -0.16 -0.04 0.93 -0.05 1omvA1 ILE 125 HD13 -0.82 -0.01 -0.06 -0.04 0.88 -0.05 1omvA1 VAL 126 H 0.05 0.69 -0.04 -0.55 8.24 8.39 1omvA1 VAL 126 HA 0.17 0.13 0.38 -0.75 4.13 4.05 1omvA1 VAL 126 HB 0.07 -0.00 0.13 -0.04 2.12 2.28 1omvA1 VAL 126 HG13 0.07 -0.03 -0.12 -0.04 0.97 0.85 1omvA1 VAL 126 HG23 0.24 0.03 -0.03 -0.04 0.95 1.15 1omvA1 THR 127 H 0.02 0.54 -0.32 -0.55 8.28 7.97 1omvA1 THR 127 HA 0.09 -0.03 0.46 -0.75 4.39 4.17 1omvA1 THR 127 HB 0.03 0.19 0.20 -0.04 4.32 4.70 1omvA1 THR 127 HG23 0.07 -0.03 -0.10 -0.04 1.22 1.12 1omvA1 ALA 128 H 0.05 0.53 -0.06 -0.55 8.40 8.36 1omvA1 ALA 128 HA 0.14 -0.07 0.38 -0.75 4.34 4.04 1omvA1 ALA 128 HB3 0.17 0.01 0.01 -0.04 1.41 1.56 1omvA1 ILE 129 H 0.14 0.70 -0.14 -0.55 8.25 8.40 1omvA1 ILE 129 HA 0.06 -0.01 0.39 -0.75 4.18 3.87 1omvA1 ILE 129 HB 0.19 0.09 0.10 -0.04 1.89 2.22 1omvA1 ILE 129 HG12 0.40 -0.05 0.04 -0.04 1.49 1.84 1omvA1 ILE 129 HG13 0.18 0.11 0.06 -0.04 1.21 1.52 1omvA1 ILE 129 HG23 0.13 0.06 -0.11 -0.04 0.93 0.97 1omvA1 ILE 129 HD13 0.27 0.01 -0.13 -0.04 0.88 1.00 1omvA1 PHE 130 H 0.25 0.52 -0.21 -0.55 8.34 8.35 1omvA1 PHE 130 HA 0.04 0.02 0.37 -0.75 4.62 4.29 1omvA1 PHE 130 HB2 0.05 0.15 0.16 -0.04 3.15 3.47 1omvA1 PHE 130 HB3 0.04 0.06 0.18 -0.04 3.06 3.29 1omvA1 PHE 130 HD2 0.04 0.03 -0.07 -0.04 7.28 7.24 1omvA1 PHE 130 HE2 0.03 0.01 -0.07 -0.04 7.38 7.31 1omvA1 PHE 130 HZ 0.03 0.21 0.04 -0.04 7.32 7.55 1omvA1 LYS 131 H 0.13 0.47 -0.29 -0.55 8.42 8.18 1omvA1 LYS 131 HA -0.05 0.07 0.49 -0.75 4.32 4.09 1omvA1 LYS 131 HB2 0.07 0.14 0.18 -0.04 1.87 2.22 1omvA1 LYS 131 HB3 0.04 -0.07 0.25 -0.04 1.79 1.97 1omvA1 LYS 131 HG2 0.10 -0.04 0.07 -0.04 1.46 1.54 1omvA1 LYS 131 HG3 0.17 0.12 0.07 -0.04 1.46 1.78 1omvA1 LYS 131 HD2 0.09 -0.03 0.03 -0.04 1.69 1.73 1omvA1 LYS 131 HD3 0.07 -0.05 0.07 -0.04 1.68 1.73 1omvA1 LYS 131 HE2 0.08 -0.02 0.02 -0.04 2.99 3.03 1omvA1 LYS 131 HE3 0.11 0.02 -0.01 -0.04 2.99 3.08 1omvA1 MET 132 H -0.08 0.55 -0.65 -0.55 8.47 7.74 1omvA1 MET 132 HA -0.12 -0.04 0.58 -0.75 4.52 4.18 1omvA1 MET 132 HB2 -0.22 0.29 0.09 -0.04 2.15 2.27 1omvA1 MET 132 HB3 -0.34 -0.12 0.08 -0.04 2.03 1.61 1omvA1 MET 132 HG2 -0.29 0.17 0.02 -0.04 2.63 2.48 1omvA1 MET 132 HG3 -1.08 -0.01 0.03 -0.04 2.56 1.47 1omvA1 MET 132 HE3 -1.31 0.00 0.02 -0.04 2.10 0.78 1omvA1 ILE 133 H -0.17 0.44 -0.16 -0.55 8.25 7.81 1omvA1 ILE 133 HA -0.06 0.01 0.62 -0.75 4.18 3.99 1omvA1 ILE 133 HB -0.38 0.10 0.08 -0.04 1.89 1.65 1omvA1 ILE 133 HG12 -0.06 -0.05 -0.09 -0.04 1.49 1.25 1omvA1 ILE 133 HG13 -0.14 0.10 0.07 -0.04 1.21 1.20 1omvA1 ILE 133 HG23 -0.09 0.02 -0.11 -0.04 0.93 0.72 1omvA1 ILE 133 HD13 -0.10 -0.01 -0.05 -0.04 0.88 0.68 1omvA1 SER 134 H -0.02 0.04 0.12 -0.55 8.46 8.05 1omvA1 SER 134 HA -0.02 0.38 0.50 -0.75 4.49 4.59 1omvA1 SER 134 HB2 0.00 -0.03 0.16 -0.04 3.95 4.04 1omvA1 SER 134 HB3 0.01 0.08 0.11 -0.04 3.93 4.09 1omvA1 PRO 135 HA -0.04 0.11 0.42 -0.51 4.44 4.42 1omvA1 PRO 135 HB2 -0.00 -0.03 0.08 -0.04 2.28 2.29 1omvA1 PRO 135 HB3 -0.00 0.02 0.11 -0.04 2.02 2.10 1omvA1 PRO 135 HG2 -0.00 0.02 0.12 -0.04 2.03 2.14 1omvA1 PRO 135 HG3 -0.01 0.08 0.13 -0.04 2.03 2.18 1omvA1 PRO 135 HD2 -0.00 0.04 0.29 -0.04 3.68 3.96 1omvA1 PRO 135 HD3 -0.02 0.35 0.32 -0.04 3.65 4.26 1omvA1 GLU 136 H 0.00 0.12 -0.24 -0.55 8.60 7.93 1omvA1 GLU 136 HA 0.01 0.06 0.35 -0.75 4.29 3.96 1omvA1 GLU 136 HB2 0.02 0.01 0.09 -0.04 2.09 2.16 1omvA1 GLU 136 HB3 0.02 -0.05 0.08 -0.04 1.99 2.00 1omvA1 GLU 136 HG2 0.08 0.05 -0.34 -0.04 2.34 2.09 1omvA1 GLU 136 HG3 0.05 -0.01 -0.03 -0.04 2.34 2.31 1omvA1 ASP 137 H 0.03 0.12 -0.19 -0.55 8.40 7.81 1omvA1 ASP 137 HA 0.25 0.10 0.51 -0.75 4.63 4.74 1omvA1 ASP 137 HB2 0.01 0.02 0.09 -0.04 2.71 2.79 1omvA1 ASP 137 HB3 0.05 0.06 0.06 -0.04 2.70 2.83 1omvA1 THR 138 H -0.01 0.37 -0.38 -0.55 8.28 7.72 1omvA1 THR 138 HA 0.02 0.06 0.34 -0.75 4.39 4.05 1omvA1 THR 138 HB 0.03 -0.02 -0.01 -0.04 4.32 4.28 1omvA1 THR 138 HG23 -0.20 -0.00 0.03 -0.04 1.22 1.00 1omvA1 LYS 139 H -0.02 0.31 -0.29 -0.55 8.42 7.87 1omvA1 LYS 139 HA -0.01 0.08 0.50 -0.75 4.32 4.13 1omvA1 LYS 139 HB2 -0.11 -0.05 0.10 -0.04 1.87 1.77 1omvA1 LYS 139 HB3 -0.05 -0.04 0.09 -0.04 1.79 1.75 1omvA1 LYS 139 HG2 -0.11 -0.09 0.06 -0.04 1.46 1.28 1omvA1 LYS 139 HG3 -0.13 0.29 0.12 -0.04 1.46 1.70 1omvA1 LYS 139 HD2 -1.13 0.04 -0.23 -0.04 1.69 0.33 1omvA1 LYS 139 HD3 -0.36 -0.06 -0.13 -0.04 1.68 1.09 1omvA1 LYS 139 HE2 -0.35 -0.05 -0.04 -0.04 2.99 2.52 1omvA1 LYS 139 HE3 -0.15 -0.07 -0.01 -0.04 2.99 2.72 1omvA1 HIS 140 H 0.07 0.39 -0.39 -0.55 8.41 7.94 1omvA1 HIS 140 HA 0.02 0.04 0.56 -0.75 4.63 4.49 1omvA1 HIS 140 HB2 0.02 0.26 0.14 -0.04 3.26 3.64 1omvA1 HIS 140 HB3 0.02 0.01 0.08 -0.04 3.20 3.27 1omvA1 HIS 140 HD2 0.01 0.01 0.02 -0.04 6.97 6.97 1omvA1 HIS 140 HE1 0.00 -0.06 -0.03 -0.04 7.75 7.62 1omvA1 LEU 141 H 0.10 0.24 -0.37 -0.55 8.37 7.79 1omvA1 LEU 141 HA 0.10 0.07 0.37 -0.75 4.35 4.14 1omvA1 LEU 141 HB2 0.13 0.12 0.10 -0.04 1.64 1.94 1omvA1 LEU 141 HB3 0.13 0.06 -0.14 -0.04 1.64 1.65 1omvA1 LEU 141 HG 0.10 -0.04 0.04 -0.04 1.64 1.70 1omvA1 LEU 141 HD13 0.27 0.01 0.07 -0.04 0.93 1.24 1omvA1 LEU 141 HD23 0.12 0.01 -0.03 -0.04 0.89 0.95 1omvA1 PRO 142 HA 0.05 0.05 0.41 -0.51 4.44 4.44 1omvA1 PRO 142 HB2 0.06 -0.08 -0.07 -0.04 2.28 2.15 1omvA1 PRO 142 HB3 0.05 -0.04 0.05 -0.04 2.02 2.04 1omvA1 PRO 142 HG2 0.06 0.02 0.03 -0.04 2.03 2.10 1omvA1 PRO 142 HG3 0.05 0.11 0.07 -0.04 2.03 2.22 1omvA1 PRO 142 HD2 0.08 0.10 0.11 -0.04 3.68 3.93 1omvA1 PRO 142 HD3 0.07 0.28 0.18 -0.04 3.65 4.14 1omvA1 GLU 143 H 0.04 0.14 0.16 -0.55 8.60 8.39 1omvA1 GLU 143 HA 0.03 0.17 0.38 -0.75 4.29 4.12 1omvA1 GLU 143 HB2 0.02 0.08 0.15 -0.04 2.09 2.29 1omvA1 GLU 143 HB3 0.02 -0.07 0.12 -0.04 1.99 2.02 1omvA1 GLU 143 HG2 0.02 0.03 0.04 -0.04 2.34 2.38 1omvA1 GLU 143 HG3 0.01 -0.00 -0.01 -0.04 2.34 2.30 1omvA1 ASP 144 H 0.03 0.11 -0.18 -0.55 8.40 7.82 1omvA1 ASP 144 HA 0.01 0.12 0.56 -0.75 4.63 4.57 1omvA1 ASP 144 HB2 0.01 0.01 0.13 -0.04 2.71 2.82 1omvA1 ASP 144 HB3 0.01 -0.03 0.05 -0.04 2.70 2.70 1omvA1 GLU 145 H 0.05 0.48 -0.89 -0.55 8.60 7.69 1omvA1 GLU 145 HA 0.04 0.03 0.49 -0.75 4.29 4.10 1omvA1 GLU 145 HB2 0.08 0.03 -0.09 -0.04 2.09 2.07 1omvA1 GLU 145 HB3 0.09 0.04 0.13 -0.04 1.99 2.21 1omvA1 GLU 145 HG2 0.09 0.03 -0.04 -0.04 2.34 2.37 1omvA1 GLU 145 HG3 0.07 -0.12 -0.70 -0.04 2.34 1.55 1omvA1 ASN 146 H 0.04 0.18 -0.04 -0.55 8.53 8.16 1omvA1 ASN 146 HA 0.18 0.28 0.93 -0.75 4.76 5.40 1omvA1 ASN 146 HB2 0.13 0.03 0.15 -0.04 2.88 3.15 1omvA1 ASN 146 HB3 0.09 0.22 -0.21 -0.04 2.79 2.85 1omvA1 ASN 146 HD21 0.03 -0.10 0.08 -0.04 7.03 7.00 1omvA1 ASN 146 HD22 0.05 0.08 -0.10 -0.04 7.74 7.73 1omvA1 THR 147 H -0.09 0.10 -0.12 -0.55 8.28 7.61 1omvA1 THR 147 HA -0.50 0.33 0.79 -0.75 4.39 4.25 1omvA1 THR 147 HB -0.16 0.01 0.10 -0.04 4.32 4.24 1omvA1 THR 147 HG23 -0.02 0.04 -0.15 -0.04 1.22 1.04 1omvA1 PRO 148 HA -0.29 0.17 0.34 -0.51 4.44 4.15 1omvA1 PRO 148 HB2 -0.15 -0.06 0.08 -0.04 2.28 2.12 1omvA1 PRO 148 HB3 -0.11 0.08 0.01 -0.04 2.02 1.96 1omvA1 PRO 148 HG2 -0.13 0.06 0.09 -0.04 2.03 2.01 1omvA1 PRO 148 HG3 -0.56 0.15 0.07 -0.04 2.03 1.65 1omvA1 PRO 148 HD2 -0.32 0.05 0.20 -0.04 3.68 3.56 1omvA1 PRO 148 HD3 -1.27 0.25 0.17 -0.04 3.65 2.75 1omvA1 GLU 149 H -0.13 0.15 -0.16 -0.55 8.60 7.91 1omvA1 GLU 149 HA -0.06 0.05 0.34 -0.75 4.29 3.87 1omvA1 GLU 149 HB2 -0.06 -0.02 0.03 -0.04 2.09 2.00 1omvA1 GLU 149 HB3 -0.04 0.03 -0.05 -0.04 1.99 1.89 1omvA1 GLU 149 HG2 -0.04 0.04 0.00 -0.04 2.34 2.30 1omvA1 GLU 149 HG3 -0.05 0.01 0.01 -0.04 2.34 2.27 1omvA1 LYS 150 H -0.07 0.09 -0.29 -0.55 8.42 7.59 1omvA1 LYS 150 HA -0.01 0.03 0.38 -0.75 4.32 3.97 1omvA1 LYS 150 HB2 -0.03 -0.03 -0.02 -0.04 1.87 1.74 1omvA1 LYS 150 HB3 -0.00 0.20 -0.15 -0.04 1.79 1.80 1omvA1 LYS 150 HG2 -0.02 0.01 -0.02 -0.04 1.46 1.39 1omvA1 LYS 150 HG3 -0.04 -0.11 -0.01 -0.04 1.46 1.26 1omvA1 LYS 150 HD2 -0.01 -0.11 -0.02 -0.04 1.69 1.51 1omvA1 LYS 150 HD3 -0.00 0.07 0.02 -0.04 1.68 1.73 1omvA1 LYS 150 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.88 1omvA1 LYS 150 HE3 -0.02 -0.05 -0.03 -0.04 2.99 2.85 1omvA1 ARG 151 H -0.04 0.47 -0.14 -0.55 8.46 8.20 1omvA1 ARG 151 HA 0.07 0.06 0.43 -0.75 4.34 4.15 1omvA1 ARG 151 HB2 0.01 0.03 0.09 -0.04 1.90 2.00 1omvA1 ARG 151 HB3 0.10 0.07 0.01 -0.04 1.80 1.94 1omvA1 ARG 151 HG2 0.09 0.02 0.05 -0.04 1.67 1.78 1omvA1 ARG 151 HG3 0.01 -0.19 -0.10 -0.04 1.67 1.35 1omvA1 ARG 151 HD2 0.14 0.18 -0.12 -0.04 3.22 3.38 1omvA1 ARG 151 HD3 -0.04 -0.11 -0.23 -0.04 3.22 2.79 1omvA1 ALA 152 H 0.02 0.62 -0.08 -0.55 8.40 8.41 1omvA1 ALA 152 HA 0.12 0.06 0.35 -0.75 4.34 4.13 1omvA1 ALA 152 HB3 -0.00 0.00 -0.02 -0.04 1.41 1.35 1omvA1 GLU 153 H 0.03 0.56 -0.21 -0.55 8.60 8.44 1omvA1 GLU 153 HA 0.13 -0.02 0.48 -0.75 4.29 4.12 1omvA1 GLU 153 HB2 0.02 0.22 0.20 -0.04 2.09 2.48 1omvA1 GLU 153 HB3 0.04 -0.05 -0.01 -0.04 1.99 1.93 1omvA1 GLU 153 HG2 0.04 -0.07 0.02 -0.04 2.34 2.29 1omvA1 GLU 153 HG3 -0.00 -0.04 0.01 -0.04 2.34 2.28 1omvA1 LYS 154 H 0.07 0.62 -0.14 -0.55 8.42 8.41 1omvA1 LYS 154 HA -0.08 -0.01 0.45 -0.75 4.32 3.92 1omvA1 LYS 154 HB2 0.10 0.15 0.20 -0.04 1.87 2.28 1omvA1 LYS 154 HB3 0.06 -0.07 -0.01 -0.04 1.79 1.72 1omvA1 LYS 154 HG2 -0.07 -0.13 0.05 -0.04 1.46 1.27 1omvA1 LYS 154 HG3 0.01 0.23 0.11 -0.04 1.46 1.76 1omvA1 LYS 154 HD2 0.01 -0.03 0.03 -0.04 1.69 1.66 1omvA1 LYS 154 HD3 0.06 0.08 0.01 -0.04 1.68 1.79 1omvA1 LYS 154 HE2 0.21 0.01 -0.05 -0.04 2.99 3.13 1omvA1 LYS 154 HE3 -0.12 -0.07 -0.01 -0.04 2.99 2.74 1omvA1 ILE 155 H 0.19 0.61 -0.17 -0.55 8.25 8.34 1omvA1 ILE 155 HA 0.33 -0.01 0.33 -0.75 4.18 4.08 1omvA1 ILE 155 HB 0.29 0.12 0.12 -0.04 1.89 2.38 1omvA1 ILE 155 HG12 0.20 -0.07 -0.04 -0.04 1.49 1.54 1omvA1 ILE 155 HG13 0.20 0.23 0.07 -0.04 1.21 1.68 1omvA1 ILE 155 HG23 0.45 -0.03 -0.20 -0.04 0.93 1.11 1omvA1 ILE 155 HD13 0.20 0.01 -0.25 -0.04 0.88 0.80 1omvA1 TRP 156 H 0.42 0.54 -0.24 -0.55 7.97 8.15 1omvA1 TRP 156 HA 0.22 -0.01 0.35 -0.75 4.62 4.42 1omvA1 TRP 156 HB2 0.07 0.16 0.13 -0.04 3.23 3.55 1omvA1 TRP 156 HB3 0.05 0.08 0.02 -0.04 3.23 3.34 1omvA1 TRP 156 HD1 0.03 0.02 -0.24 -0.04 7.22 6.99 1omvA1 TRP 156 HE1 0.02 0.30 -0.38 -0.04 10.20 10.10 1omvA1 TRP 156 HE3 0.12 0.04 -0.14 -0.04 7.59 7.57 1omvA1 TRP 156 HZ2 0.00 0.24 -0.08 -0.04 7.44 7.56 1omvA1 TRP 156 HZ3 -0.06 -0.01 -0.22 -0.04 7.13 6.80 1omvA1 TRP 156 HH2 -0.03 0.17 -0.12 -0.04 7.19 7.16 1omvA1 GLY 157 H 0.15 0.60 -0.22 -0.55 8.43 8.41 1omvA1 GLY 157 HA2 -0.03 -0.01 0.45 -0.51 4.01 3.91 1omvA1 GLY 157 HA3 -0.09 0.06 0.32 -0.51 4.01 3.79 1omvA1 PHE 158 H 0.03 0.62 -0.16 -0.55 8.34 8.28 1omvA1 PHE 158 HA -0.11 0.01 0.45 -0.75 4.62 4.22 1omvA1 PHE 158 HB2 -0.20 0.15 0.13 -0.04 3.15 3.19 1omvA1 PHE 158 HB3 -0.35 -0.08 0.00 -0.04 3.06 2.58 1omvA1 PHE 158 HD2 -0.08 0.02 -0.11 -0.04 7.28 7.08 1omvA1 PHE 158 HE2 -0.03 0.01 -0.08 -0.04 7.38 7.24 1omvA1 PHE 158 HZ -0.03 -0.01 -0.05 -0.04 7.32 7.20 1omvA1 PHE 159 H 0.09 0.37 -0.43 -0.55 8.34 7.81 1omvA1 PHE 159 HA -0.05 0.08 0.65 -0.75 4.62 4.55 1omvA1 PHE 159 HB2 -0.28 0.11 0.06 -0.04 3.15 2.99 1omvA1 PHE 159 HB3 -0.28 -0.10 0.05 -0.04 3.06 2.69 1omvA1 PHE 159 HD2 0.04 0.07 -0.07 -0.04 7.28 7.28 1omvA1 PHE 159 HE2 0.02 0.04 -0.08 -0.04 7.38 7.32 1omvA1 PHE 159 HZ -0.19 0.05 -0.06 -0.04 7.32 7.08 1omvA1 GLY 160 H -0.05 0.39 -0.61 -0.55 8.43 7.62 1omvA1 GLY 160 HA2 -0.08 0.05 0.31 -0.51 4.01 3.78 1omvA1 GLY 160 HA3 -0.06 -0.04 0.31 -0.51 4.01 3.71 1omvA1 LYS 161 H -0.41 0.43 -0.10 -0.55 8.42 7.79 1omvA1 LYS 161 HA -0.28 0.15 0.93 -0.75 4.32 4.37 1omvA1 LYS 161 HB2 -2.43 0.01 -0.05 -0.04 1.87 -0.63 1omvA1 LYS 161 HB3 -0.91 -0.00 -0.05 -0.04 1.79 0.79 1omvA1 LYS 161 HG2 -0.59 0.13 -0.39 -0.04 1.46 0.57 1omvA1 LYS 161 HG3 -1.43 -0.07 -0.18 -0.04 1.46 -0.26 1omvA1 LYS 161 HD2 -0.32 -0.13 -0.17 -0.04 1.69 1.03 1omvA1 LYS 161 HD3 -0.27 0.07 -0.08 -0.04 1.68 1.36 1omvA1 LYS 161 HE2 -0.28 -0.12 -0.08 -0.04 2.99 2.48 1omvA1 LYS 161 HE3 -0.14 -0.05 -0.02 -0.04 2.99 2.74 1omvA1 LYS 162 H -0.03 0.08 0.15 -0.55 8.42 8.06 1omvA1 LYS 162 HA 0.10 0.18 0.64 -0.75 4.32 4.49 1omvA1 LYS 162 HB2 0.06 -0.01 0.08 -0.04 1.87 1.95 1omvA1 LYS 162 HB3 0.08 -0.09 0.07 -0.04 1.79 1.82 1omvA1 LYS 162 HG2 0.03 0.02 0.02 -0.04 1.46 1.49 1omvA1 LYS 162 HG3 0.00 0.08 -0.08 -0.04 1.46 1.42 1omvA1 LYS 162 HD2 0.03 -0.04 0.00 -0.04 1.69 1.64 1omvA1 LYS 162 HD3 0.01 0.04 -0.01 -0.04 1.68 1.68 1omvA1 LYS 162 HE2 -0.01 0.08 0.01 -0.04 2.99 3.03 1omvA1 LYS 162 HE3 0.02 -0.07 0.01 -0.04 2.99 2.91 1omvA1 ASP 163 H 0.16 0.17 0.13 -0.55 8.40 8.30 1omvA1 ASP 163 HA 0.26 0.09 0.34 -0.75 4.63 4.56 1omvA1 ASP 163 HB2 0.08 -0.03 0.13 -0.04 2.71 2.85 1omvA1 ASP 163 HB3 0.05 0.02 0.03 -0.04 2.70 2.75 1omvA1 ASP 164 H 0.13 0.04 -0.25 -0.55 8.40 7.77 1omvA1 ASP 164 HA 0.10 0.22 0.93 -0.75 4.63 5.14 1omvA1 ASP 164 HB2 0.06 -0.04 0.06 -0.04 2.71 2.74 1omvA1 ASP 164 HB3 0.06 0.03 0.17 -0.04 2.70 2.91 1omvA1 ASP 165 H 0.32 0.52 -0.34 -0.55 8.40 8.35 1omvA1 ASP 165 HA 0.09 0.08 0.59 -0.75 4.63 4.63 1omvA1 ASP 165 HB2 0.10 0.16 0.16 -0.04 2.71 3.09 1omvA1 ASP 165 HB3 -0.04 0.09 -0.01 -0.04 2.70 2.70 1omvA1 LYS 166 H 0.06 0.17 0.17 -0.55 8.42 8.27 1omvA1 LYS 166 HA 0.21 0.25 0.88 -0.75 4.32 4.91 1omvA1 LYS 166 HB2 0.05 -0.03 0.06 -0.04 1.87 1.91 1omvA1 LYS 166 HB3 0.07 -0.02 -0.10 -0.04 1.79 1.71 1omvA1 LYS 166 HG2 0.07 0.01 -0.18 -0.04 1.46 1.33 1omvA1 LYS 166 HG3 0.08 0.04 -0.26 -0.04 1.46 1.27 1omvA1 LYS 166 HD2 0.03 -0.02 -0.04 -0.04 1.69 1.62 1omvA1 LYS 166 HD3 0.03 -0.01 -0.09 -0.04 1.68 1.58 1omvA1 LYS 166 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.93 1omvA1 LYS 166 HE3 0.03 -0.01 -0.06 -0.04 2.99 2.90 1omvA1 LEU 167 H 0.22 0.72 0.26 -0.55 8.37 9.02 1omvA1 LEU 167 HA -0.08 0.10 0.79 -0.75 4.35 4.41 1omvA1 LEU 167 HB2 -0.15 0.05 -0.02 -0.04 1.64 1.49 1omvA1 LEU 167 HB3 0.14 -0.02 0.17 -0.04 1.64 1.89 1omvA1 LEU 167 HG -0.08 0.04 -0.19 -0.04 1.64 1.37 1omvA1 LEU 167 HD13 -0.62 -0.02 -0.06 -0.04 0.93 0.20 1omvA1 LEU 167 HD23 -0.34 0.01 -0.10 -0.04 0.89 0.42 1omvA1 THR 168 H -0.03 0.13 0.19 -0.55 8.28 8.01 1omvA1 THR 168 HA 0.05 0.28 0.76 -0.75 4.39 4.73 1omvA1 THR 168 HB -0.07 -0.05 0.18 -0.04 4.32 4.35 1omvA1 THR 168 HG23 -0.01 0.06 0.02 -0.04 1.22 1.25 1omvA1 GLU 169 H -0.36 0.27 0.21 -0.55 8.60 8.17 1omvA1 GLU 169 HA -1.00 0.13 0.42 -0.75 4.29 3.08 1omvA1 GLU 169 HB2 -1.34 0.13 0.15 -0.04 2.09 0.98 1omvA1 GLU 169 HB3 -0.44 -0.04 0.12 -0.04 1.99 1.59 1omvA1 GLU 169 HG2 -0.30 -0.04 -0.11 -0.04 2.34 1.85 1omvA1 GLU 169 HG3 -0.86 0.04 0.05 -0.04 2.34 1.52 1omvA1 LYS 170 H -0.16 0.10 -0.05 -0.55 8.42 7.75 1omvA1 LYS 170 HA -0.06 0.10 0.35 -0.75 4.32 3.95 1omvA1 LYS 170 HB2 -0.06 0.05 0.11 -0.04 1.87 1.93 1omvA1 LYS 170 HB3 -0.05 -0.09 0.10 -0.04 1.79 1.71 1omvA1 LYS 170 HG2 -0.02 0.02 -0.30 -0.04 1.46 1.13 1omvA1 LYS 170 HG3 -0.02 0.02 -0.00 -0.04 1.46 1.42 1omvA1 LYS 170 HD2 -0.03 0.01 0.01 -0.04 1.69 1.65 1omvA1 LYS 170 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 1omvA1 LYS 170 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 1omvA1 LYS 170 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 1omvA1 GLU 171 H -0.03 0.03 -0.24 -0.55 8.60 7.81 1omvA1 GLU 171 HA 0.04 0.06 0.39 -0.75 4.29 4.03 1omvA1 GLU 171 HB2 -0.01 -0.05 0.12 -0.04 2.09 2.11 1omvA1 GLU 171 HB3 -0.05 0.04 0.06 -0.04 1.99 1.99 1omvA1 GLU 171 HG2 0.22 -0.01 -0.02 -0.04 2.34 2.50 1omvA1 GLU 171 HG3 0.07 -0.01 0.06 -0.04 2.34 2.42 1omvA1 PHE 172 H 0.08 0.53 -0.20 -0.55 8.34 8.19 1omvA1 PHE 172 HA -0.10 0.02 0.31 -0.75 4.62 4.09 1omvA1 PHE 172 HB2 0.01 0.04 0.02 -0.04 3.15 3.18 1omvA1 PHE 172 HB3 -0.03 0.05 0.15 -0.04 3.06 3.19 1omvA1 PHE 172 HD2 -0.03 -0.00 -0.11 -0.04 7.28 7.10 1omvA1 PHE 172 HE2 -0.08 0.05 -0.10 -0.04 7.38 7.21 1omvA1 PHE 172 HZ 0.05 0.06 -0.20 -0.04 7.32 7.18 1omvA1 ILE 173 H 0.11 0.62 -0.13 -0.55 8.25 8.30 1omvA1 ILE 173 HA -0.04 0.02 0.35 -0.75 4.18 3.75 1omvA1 ILE 173 HB 0.02 0.10 0.11 -0.04 1.89 2.07 1omvA1 ILE 173 HG12 0.16 -0.05 -0.13 -0.04 1.49 1.43 1omvA1 ILE 173 HG13 0.13 0.15 0.04 -0.04 1.21 1.48 1omvA1 ILE 173 HG23 0.02 -0.02 -0.11 -0.04 0.93 0.78 1omvA1 ILE 173 HD13 0.01 -0.03 -0.10 -0.04 0.88 0.72 1omvA1 GLU 174 H 0.02 0.48 -0.09 -0.55 8.60 8.47 1omvA1 GLU 174 HA -0.01 0.00 0.41 -0.75 4.29 3.94 1omvA1 GLU 174 HB2 0.04 0.08 0.21 -0.04 2.09 2.39 1omvA1 GLU 174 HB3 0.01 -0.04 0.02 -0.04 1.99 1.94 1omvA1 GLU 174 HG2 -0.00 -0.04 0.05 -0.04 2.34 2.30 1omvA1 GLU 174 HG3 0.00 0.17 0.10 -0.04 2.34 2.58 1omvA1 GLY 175 H 0.12 0.67 -0.04 -0.55 8.43 8.63 1omvA1 GLY 175 HA2 -0.10 -0.05 0.44 -0.51 4.01 3.79 1omvA1 GLY 175 HA3 -0.07 0.11 0.29 -0.51 4.01 3.83 1omvA1 THR 176 H -0.13 0.55 -0.17 -0.55 8.28 7.99 1omvA1 THR 176 HA -0.18 0.00 0.40 -0.75 4.39 3.86 1omvA1 THR 176 HB -0.17 -0.06 -0.03 -0.04 4.32 4.02 1omvA1 THR 176 HG23 -0.69 0.04 -0.07 -0.04 1.22 0.45 1omvA1 LEU 177 H -0.07 0.34 -0.39 -0.55 8.37 7.70 1omvA1 LEU 177 HA -0.04 0.04 0.60 -0.75 4.35 4.20 1omvA1 LEU 177 HB2 -0.03 0.15 0.25 -0.04 1.64 1.97 1omvA1 LEU 177 HB3 -0.02 -0.06 -0.02 -0.04 1.64 1.49 1omvA1 LEU 177 HG -0.01 0.01 0.01 -0.04 1.64 1.61 1omvA1 LEU 177 HD13 0.00 -0.03 -0.05 -0.04 0.93 0.81 1omvA1 LEU 177 HD23 0.00 -0.01 0.02 -0.04 0.89 0.86 1omvA1 ALA 178 H -0.06 0.74 0.17 -0.55 8.40 8.70 1omvA1 ALA 178 HA -0.05 0.04 0.45 -0.75 4.34 4.02 1omvA1 ALA 178 HB3 -0.06 -0.03 0.09 -0.04 1.41 1.37 1omvA1 ASN 179 H -0.15 0.44 0.05 -0.55 8.53 8.32 1omvA1 ASN 179 HA -0.17 0.09 0.81 -0.75 4.76 4.74 1omvA1 ASN 179 HB2 -0.23 0.03 0.14 -0.04 2.88 2.77 1omvA1 ASN 179 HB3 -0.35 0.12 0.27 -0.04 2.79 2.78 1omvA1 ASN 179 HD21 -0.68 0.01 0.02 -0.04 7.03 6.34 1omvA1 ASN 179 HD22 -0.26 0.12 0.05 -0.04 7.74 7.61 1omvA1 LYS 180 H -0.14 0.26 0.16 -0.55 8.42 8.15 1omvA1 LYS 180 HA -0.11 0.17 0.35 -0.75 4.32 3.96 1omvA1 LYS 180 HB2 -0.09 -0.02 0.07 -0.04 1.87 1.80 1omvA1 LYS 180 HB3 -0.07 0.00 0.10 -0.04 1.79 1.79 1omvA1 LYS 180 HG2 -0.07 0.08 0.09 -0.04 1.46 1.52 1omvA1 LYS 180 HG3 -0.05 -0.02 0.05 -0.04 1.46 1.39 1omvA1 LYS 180 HD2 -0.05 -0.08 0.01 -0.04 1.69 1.54 1omvA1 LYS 180 HD3 -0.07 0.06 -0.22 -0.04 1.68 1.41 1omvA1 LYS 180 HE2 -0.05 0.11 0.05 -0.04 2.99 3.06 1omvA1 LYS 180 HE3 -0.03 -0.11 0.03 -0.04 2.99 2.83 1omvA1 GLU 181 H -0.32 0.06 -0.33 -0.55 8.60 7.46 1omvA1 GLU 181 HA -0.15 0.15 0.54 -0.75 4.29 4.09 1omvA1 GLU 181 HB2 -1.01 -0.00 -0.00 -0.04 2.09 1.03 1omvA1 GLU 181 HB3 -0.27 0.05 -0.00 -0.04 1.99 1.73 1omvA1 GLU 181 HG2 -0.10 0.04 -0.03 -0.04 2.34 2.21 1omvA1 GLU 181 HG3 -0.20 -0.05 0.01 -0.04 2.34 2.06 1omvA1 ILE 182 H -0.47 0.21 -0.20 -0.55 8.25 7.24 1omvA1 ILE 182 HA -0.18 0.05 0.40 -0.75 4.18 3.70 1omvA1 ILE 182 HB -0.34 0.36 0.08 -0.04 1.89 1.95 1omvA1 ILE 182 HG12 -0.39 0.01 -0.02 -0.04 1.49 1.04 1omvA1 ILE 182 HG13 -0.73 -0.10 0.00 -0.04 1.21 0.34 1omvA1 ILE 182 HG23 -0.19 -0.02 -0.25 -0.04 0.93 0.43 1omvA1 ILE 182 HD13 -0.97 0.03 -0.11 -0.04 0.88 -0.21 1omvA1 LEU 183 H -0.16 0.40 -0.12 -0.55 8.37 7.94 1omvA1 LEU 183 HA -0.03 -0.01 0.29 -0.75 4.35 3.84 1omvA1 LEU 183 HB2 -0.08 0.30 0.12 -0.04 1.64 1.95 1omvA1 LEU 183 HB3 -0.07 0.06 0.10 -0.04 1.64 1.69 1omvA1 LEU 183 HG -0.02 -0.03 -0.22 -0.04 1.64 1.33 1omvA1 LEU 183 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.84 1omvA1 LEU 183 HD23 -0.02 -0.00 -0.02 -0.04 0.89 0.81 1omvA1 ARG 184 H -0.06 0.41 -0.33 -0.55 8.46 7.93 1omvA1 ARG 184 HA 0.00 -0.01 0.36 -0.75 4.34 3.94 1omvA1 ARG 184 HB2 -0.02 0.02 0.14 -0.04 1.90 1.99 1omvA1 ARG 184 HB3 -0.02 0.06 0.14 -0.04 1.80 1.94 1omvA1 ARG 184 HG2 0.04 0.05 -0.24 -0.04 1.67 1.48 1omvA1 ARG 184 HG3 0.02 -0.02 0.01 -0.04 1.67 1.63 1omvA1 ARG 184 HD2 0.03 0.05 -0.05 -0.04 3.22 3.20 1omvA1 ARG 184 HD3 0.00 -0.05 -0.01 -0.04 3.22 3.13 1omvA1 LEU 185 H 0.01 0.43 -0.25 -0.55 8.37 8.02 1omvA1 LEU 185 HA 0.11 0.09 0.48 -0.75 4.35 4.28 1omvA1 LEU 185 HB2 0.10 0.01 0.15 -0.04 1.64 1.86 1omvA1 LEU 185 HB3 0.15 -0.05 0.00 -0.04 1.64 1.71 1omvA1 LEU 185 HG 0.10 0.08 0.04 -0.04 1.64 1.81 1omvA1 LEU 185 HD13 0.28 -0.03 -0.08 -0.04 0.93 1.06 1omvA1 LEU 185 HD23 0.12 -0.01 0.01 -0.04 0.89 0.97 1omvA1 ILE 186 H 0.09 0.67 -0.07 -0.55 8.25 8.39 1omvA1 ILE 186 HA 0.31 0.07 0.52 -0.75 4.18 4.33 1omvA1 ILE 186 HB 0.20 -0.08 -0.01 -0.04 1.89 1.96 1omvA1 ILE 186 HG12 0.01 -0.13 -0.18 -0.04 1.49 1.15 1omvA1 ILE 186 HG13 0.08 0.26 0.07 -0.04 1.21 1.58 1omvA1 ILE 186 HG23 0.08 -0.01 -0.07 -0.04 0.93 0.89 1omvA1 ILE 186 HD13 0.29 -0.03 -0.34 -0.04 0.88 0.76 1omvA1 GLN 187 H 0.12 0.32 -0.47 -0.55 8.47 7.90 1omvA1 GLN 187 HA -0.07 -0.17 0.30 -0.75 4.36 3.66 1omvA1 GLN 187 HB2 0.01 0.12 0.12 -0.04 2.15 2.35 1omvA1 GLN 187 HB3 0.06 0.17 0.03 -0.04 2.02 2.23 1omvA1 GLN 187 HG2 -0.03 -0.00 -0.16 -0.04 2.40 2.17 1omvA1 GLN 187 HG3 -0.03 -0.02 -0.28 -0.04 2.39 2.02 1omvA1 GLN 187 HE21 -0.13 -0.11 0.01 -0.04 6.97 6.69 1omvA1 GLN 187 HE22 -0.06 0.06 -0.05 -0.04 7.69 7.60 1omvA1 PHE 188 H -0.81 -0.02 0.15 -0.55 8.34 7.11 1omvA1 PHE 188 HA 0.24 0.25 0.85 -0.75 4.62 5.20 1omvA1 PHE 188 HB2 0.43 -0.03 0.06 -0.04 3.15 3.57 1omvA1 PHE 188 HB3 0.28 0.09 -0.01 -0.04 3.06 3.38 1omvA1 PHE 188 HD2 0.42 0.12 -0.16 -0.04 7.28 7.62 1omvA1 PHE 188 HE2 0.33 0.15 -0.04 -0.04 7.38 7.78 1omvA1 PHE 188 HZ 0.41 -0.04 -0.02 -0.04 7.32 7.63 1omvA1 GLU 189 H -0.25 -0.03 0.02 -0.55 8.60 7.80 1omvA1 GLU 189 HA 0.23 0.37 0.72 -0.75 4.29 4.86 1omvA1 GLU 189 HB2 -0.05 -0.17 0.15 -0.04 2.09 1.98 1omvA1 GLU 189 HB3 0.06 -0.02 0.03 -0.04 1.99 2.02 1omvA1 GLU 189 HG2 0.17 0.27 -0.09 -0.04 2.34 2.65 1omvA1 GLU 189 HG3 -0.28 -0.14 0.01 -0.04 2.34 1.89 1omvA1 PRO 190 HA -0.01 0.09 0.28 -0.51 4.44 4.29 1omvA1 PRO 190 HB2 0.33 -0.03 0.09 -0.04 2.28 2.63 1omvA1 PRO 190 HB3 0.03 0.10 0.07 -0.04 2.02 2.18 1omvA1 PRO 190 HG2 -0.51 0.02 0.11 -0.04 2.03 1.60 1omvA1 PRO 190 HG3 -0.52 0.07 0.11 -0.04 2.03 1.65 1omvA1 PRO 190 HD2 0.20 0.18 0.29 -0.04 3.68 4.31 1omvA1 PRO 190 HD3 0.16 0.35 0.45 -0.04 3.65 4.57 1omvA1 GLN 191 H 0.12 0.19 -0.20 -0.55 8.47 8.03 1omvA1 GLN 191 HA 0.05 0.08 0.42 -0.75 4.36 4.16 1omvA1 GLN 191 HB2 0.07 0.05 0.09 -0.04 2.15 2.31 1omvA1 GLN 191 HB3 0.05 0.02 0.04 -0.04 2.02 2.09 1omvA1 GLN 191 HG2 0.01 0.03 -0.01 -0.04 2.40 2.39 1omvA1 GLN 191 HG3 0.01 -0.02 -0.16 -0.04 2.39 2.18 1omvA1 GLN 191 HE21 -0.01 0.01 0.01 -0.04 6.97 6.94 1omvA1 GLN 191 HE22 -0.01 -0.00 -0.00 -0.04 7.69 7.63 1omvA1 LYS 192 H 0.03 0.18 -0.19 -0.55 8.42 7.88 1omvA1 LYS 192 HA 0.00 0.03 0.46 -0.75 4.32 4.06 1omvA1 LYS 192 HB2 -0.03 0.07 0.09 -0.04 1.87 1.95 1omvA1 LYS 192 HB3 -0.02 -0.01 -0.00 -0.04 1.79 1.72 1omvA1 LYS 192 HG2 -0.00 -0.01 -0.02 -0.04 1.46 1.39 1omvA1 LYS 192 HG3 -0.00 0.02 0.00 -0.04 1.46 1.44 1omvA1 LYS 192 HD2 -0.07 -0.02 0.01 -0.04 1.69 1.57 1omvA1 LYS 192 HD3 -0.03 -0.02 0.01 -0.04 1.68 1.60 1omvA1 LYS 192 HE2 -0.01 -0.16 0.06 -0.04 2.99 2.84 1omvA1 LYS 192 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 1omvA1 VAL 193 H 0.02 0.54 -0.20 -0.55 8.24 8.05 1omvA1 VAL 193 HA 0.03 0.05 0.30 -0.75 4.13 3.76 1omvA1 VAL 193 HB 0.02 0.07 -0.01 -0.04 2.12 2.16 1omvA1 VAL 193 HG13 0.05 0.00 -0.19 -0.04 0.97 0.80 1omvA1 VAL 193 HG23 0.05 0.04 -0.23 -0.04 0.95 0.77 1omvA1 LYS 194 H 0.02 0.45 -0.23 -0.55 8.42 8.10 1omvA1 LYS 194 HA 0.01 0.01 0.34 -0.75 4.32 3.92 1omvA1 LYS 194 HB2 0.02 0.07 0.12 -0.04 1.87 2.04 1omvA1 LYS 194 HB3 0.01 0.08 0.16 -0.04 1.79 2.00 1omvA1 LYS 194 HG2 -0.02 0.01 -0.18 -0.04 1.46 1.23 1omvA1 LYS 194 HG3 0.00 -0.07 0.03 -0.04 1.46 1.38 1omvA1 LYS 194 HD2 0.02 0.01 0.01 -0.04 1.69 1.68 1omvA1 LYS 194 HD3 0.00 0.01 -0.01 -0.04 1.68 1.63 1omvA1 LYS 194 HE2 -0.02 0.00 -0.03 -0.04 2.99 2.90 1omvA1 LYS 194 HE3 -0.00 -0.05 0.00 -0.04 2.99 2.90 1omvA1 GLU 195 H 0.00 0.57 -0.08 -0.55 8.60 8.54 1omvA1 GLU 195 HA -0.02 -0.01 0.37 -0.75 4.29 3.88 1omvA1 GLU 195 HB2 -0.01 0.04 0.15 -0.04 2.09 2.23 1omvA1 GLU 195 HB3 -0.01 -0.07 0.00 -0.04 1.99 1.87 1omvA1 GLU 195 HG2 -0.01 -0.07 0.04 -0.04 2.34 2.25 1omvA1 GLU 195 HG3 -0.00 0.31 0.14 -0.04 2.34 2.75 1omvA1 LYS 196 H 0.00 0.57 -0.13 -0.55 8.42 8.31 1omvA1 LYS 196 HA -0.00 -0.06 0.39 -0.75 4.32 3.90 1omvA1 LYS 196 HB2 0.00 -0.06 0.10 -0.04 1.87 1.87 1omvA1 LYS 196 HB3 0.02 0.16 0.06 -0.04 1.79 1.99 1omvA1 LYS 196 HG2 0.01 -0.03 -0.03 -0.04 1.46 1.37 1omvA1 LYS 196 HG3 0.02 0.04 -0.17 -0.04 1.46 1.31 1omvA1 LYS 196 HD2 -0.00 0.01 0.09 -0.04 1.69 1.75 1omvA1 LYS 196 HD3 -0.00 -0.06 0.02 -0.04 1.68 1.60 1omvA1 LYS 196 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 1omvA1 LYS 196 HE3 0.01 0.03 0.02 -0.04 2.99 3.01 1omvA1 LEU 197 H 0.01 0.36 -0.47 -0.55 8.37 7.73 1omvA1 LEU 197 HA 0.03 -0.01 0.15 -0.75 4.35 3.77 1omvA1 LEU 197 HB2 0.00 0.39 0.14 -0.04 1.64 2.13 1omvA1 LEU 197 HB3 0.01 -0.10 0.02 -0.04 1.64 1.53 1omvA1 LEU 197 HG 0.06 -0.03 -0.06 -0.04 1.64 1.56 1omvA1 LEU 197 HD13 0.04 0.03 -0.14 -0.04 0.93 0.81 1omvA1 LEU 197 HD23 0.11 0.04 -0.26 -0.04 0.89 0.74