============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 76 rings ring int. center anis. iso. TRP 4 1.040 9.452 14.583 48.519 -99.200 -91.000 TRP6 4 1.020 10.413 15.961 50.191 -99.200 -91.000 PHE 7 1.000 1.571 20.380 40.006 -99.200 -91.000 PHE 13 1.000 0.885 33.500 48.717 -99.200 -91.000 PHE 21 1.000 -4.756 24.360 51.611 -99.200 -91.000 PHE 26 1.000 -4.063 17.476 48.370 -99.200 -91.000 TRP 28 1.040 -8.746 16.337 38.925 -99.200 -91.000 TRP6 28 1.020 -9.565 18.543 38.752 -99.200 -91.000 TRP 31 1.040 -3.089 14.289 35.016 -99.200 -91.000 TRP6 31 1.020 -3.921 16.451 35.540 -99.200 -91.000 PHE 33 1.000 2.836 15.950 38.269 -99.200 -91.000 PHE 35 1.000 6.921 18.702 47.972 -99.200 -91.000 HIS 41 0.900 2.361 35.468 61.429 -99.200 -91.000 TRP 44 1.040 -1.352 30.248 63.112 -99.200 -91.000 TRP6 44 1.020 -0.520 29.695 60.958 -99.200 -91.000 PHE 51 1.000 5.212 35.283 71.984 -99.200 -91.000 PHE 57 1.000 -5.584 28.493 59.054 -99.200 -91.000 PHE 58 1.000 -2.136 25.545 62.494 -99.200 -91.000 PHE 66 1.000 -8.479 11.785 55.668 -99.200 -91.000 TRP 67 1.040 -8.463 15.563 51.468 -99.200 -91.000 TRP6 67 1.020 -9.081 17.803 51.054 -99.200 -91.000 TYR 71 0.840 -6.667 11.818 46.982 -99.200 -91.000 HIS 74 0.900 6.719 14.979 52.414 -99.200 -91.000 HIS 80 0.900 4.940 33.305 50.919 -99.200 -91.000 TYR 85 0.840 11.636 37.173 55.446 -99.200 -91.000 TRP 98 1.040 15.423 37.356 58.721 -99.200 -91.000 TRP6 98 1.020 15.466 35.002 58.765 -99.200 -91.000 PHE 107 1.000 10.548 30.912 62.563 -99.200 -91.000 HIS 109 0.900 3.563 30.249 71.319 -99.200 -91.000 HIS 110 0.900 2.610 31.492 65.612 -99.200 -91.000 TRP 111 1.040 8.175 26.727 62.205 -99.200 -91.000 TRP6 111 1.020 7.046 25.143 60.869 -99.200 -91.000 PHE 113 1.000 -1.035 24.854 67.436 -99.200 -91.000 TYR 118 0.840 -0.343 18.962 61.859 -99.200 -91.000 HIS 125 0.900 2.528 9.044 55.665 -99.200 -91.000 PHE 128 1.000 6.644 20.206 61.136 -99.200 -91.000 PHE 136 1.000 20.390 37.580 47.002 -99.200 -91.000 HIS 146 0.900 19.130 30.971 57.415 -99.200 -91.000 TYR 173 0.840 14.883 37.800 48.350 -99.200 -91.000 TYR 193 0.840 9.869 31.236 41.302 -99.200 -91.000 PHE 196 1.000 12.793 37.161 39.396 -99.200 -91.000 HIS 200 0.900 8.995 35.760 38.943 -99.200 -91.000 TYR 201 0.840 7.531 40.584 29.282 -99.200 -91.000 TRP 205 1.040 5.010 38.796 42.421 -99.200 -91.000 TRP6 205 1.020 3.703 38.097 40.572 -99.200 -91.000 PHE 211 1.000 12.070 41.953 35.454 -99.200 -91.000 TRP 216 1.040 15.913 28.731 27.736 -99.200 -91.000 TRP6 216 1.020 17.244 29.556 29.527 -99.200 -91.000 TRP 220 1.040 18.595 41.390 31.579 -99.200 -91.000 TRP6 220 1.020 17.281 42.200 33.364 -99.200 -91.000 HIS 221 0.900 17.656 36.096 37.876 -99.200 -91.000 PHE 222 1.000 16.705 40.637 39.449 -99.200 -91.000 TYR 225 0.840 21.870 39.314 28.420 -99.200 -91.000 TRP 226 1.040 21.272 33.484 34.536 -99.200 -91.000 TRP6 226 1.020 21.917 31.783 36.088 -99.200 -91.000 HIS 234 0.900 21.535 28.308 40.770 -99.200 -91.000 TYR 235 0.840 18.983 24.942 39.450 -99.200 -91.000 TRP 238 1.040 21.321 25.692 44.992 -99.200 -91.000 TRP6 238 1.020 20.289 25.592 47.108 -99.200 -91.000 PHE 249 1.000 11.247 19.883 46.794 -99.200 -91.000 TYR 255 0.840 2.168 36.786 36.208 -99.200 -91.000 HIS 260 0.900 2.145 26.981 26.165 -99.200 -91.000 TRP 266 1.040 13.505 28.763 32.247 -99.200 -91.000 TRP6 266 1.020 11.675 28.375 33.740 -99.200 -91.000 PHE 274 1.000 15.349 21.765 38.914 -99.200 -91.000 PHE 281 1.000 9.214 18.419 38.896 -99.200 -91.000 TRP 284 1.040 3.947 30.587 43.049 -99.200 -91.000 TRP6 284 1.020 4.162 30.271 45.399 -99.200 -91.000 PHE 286 1.000 -3.273 20.435 40.142 -99.200 -91.000 PHE 290 1.000 4.589 32.307 38.629 -99.200 -91.000 TYR 302 0.840 -5.364 27.533 29.075 -99.200 -91.000 TRP 305 1.040 -8.642 17.622 34.545 -99.200 -91.000 TRP6 305 1.020 -8.211 15.552 33.476 -99.200 -91.000 TYR 306 0.840 -12.768 15.377 35.352 -99.200 -91.000 HIS 308 0.900 -10.994 23.685 37.750 -99.200 -91.000 TYR 320 0.840 12.193 16.254 30.765 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vjzA1 ILE 5 HA -0.05 -0.06 0.18 -0.75 4.18 3.49 1vjzA1 ILE 5 HB -0.06 0.10 -0.02 -0.04 1.89 1.87 1vjzA1 ILE 5 HG12 -0.21 -0.08 -0.04 -0.04 1.49 1.11 1vjzA1 ILE 5 HG13 -0.33 0.01 -0.19 -0.04 1.21 0.66 1vjzA1 ILE 5 HG23 -0.04 -0.03 -0.00 -0.04 0.93 0.81 1vjzA1 ILE 5 HD13 -0.41 0.01 -0.12 -0.04 0.88 0.32 1vjzA1 PRO 6 HA -0.07 -0.01 0.44 -0.51 4.44 4.29 1vjzA1 PRO 6 HB2 0.04 0.12 -0.02 -0.04 2.28 2.37 1vjzA1 PRO 6 HB3 0.00 -0.01 0.09 -0.04 2.02 2.05 1vjzA1 PRO 6 HG2 0.03 0.04 0.06 -0.04 2.03 2.12 1vjzA1 PRO 6 HG3 -0.00 -0.02 0.05 -0.04 2.03 2.02 1vjzA1 PRO 6 HD2 0.03 0.13 0.12 -0.04 3.68 3.92 1vjzA1 PRO 6 HD3 -0.01 0.05 0.15 -0.04 3.65 3.81 1vjzA1 ARG 7 H -0.09 0.05 0.13 -0.55 8.46 8.00 1vjzA1 ARG 7 HA -0.28 0.00 0.43 -0.75 4.34 3.74 1vjzA1 ARG 7 HB2 -0.07 0.01 0.10 -0.04 1.90 1.89 1vjzA1 ARG 7 HB3 -0.04 -0.01 -0.00 -0.04 1.80 1.71 1vjzA1 ARG 7 HG2 -0.07 0.07 -0.25 -0.04 1.67 1.39 1vjzA1 ARG 7 HG3 -0.10 -0.05 -0.09 -0.04 1.67 1.39 1vjzA1 ARG 7 HD2 0.01 0.14 -0.88 -0.04 3.22 2.45 1vjzA1 ARG 7 HD3 -0.02 -0.02 -0.26 -0.04 3.22 2.88 1vjzA1 TRP 8 H -0.25 0.05 0.13 -0.55 7.97 7.35 1vjzA1 TRP 8 HA -0.10 0.16 0.59 -0.75 4.62 4.52 1vjzA1 TRP 8 HB2 -0.78 -0.11 0.02 -0.04 3.23 2.32 1vjzA1 TRP 8 HB3 -0.78 -0.02 -0.17 -0.04 3.23 2.22 1vjzA1 TRP 8 HD1 -0.06 0.12 -0.16 -0.04 7.22 7.08 1vjzA1 TRP 8 HE1 -0.26 0.06 -0.09 -0.04 10.20 9.87 1vjzA1 TRP 8 HE3 -2.34 -0.08 -0.22 -0.04 7.59 4.91 1vjzA1 TRP 8 HZ2 -0.68 0.09 -0.16 -0.04 7.44 6.65 1vjzA1 TRP 8 HZ3 -0.46 -0.07 -0.24 -0.04 7.13 6.31 1vjzA1 TRP 8 HH2 -0.23 -0.03 -0.22 -0.04 7.19 6.67 1vjzA1 ARG 9 H 0.16 0.20 0.13 -0.55 8.46 8.39 1vjzA1 ARG 9 HA -0.82 0.13 0.84 -0.75 4.34 3.73 1vjzA1 ARG 9 HB2 0.04 0.00 0.18 -0.04 1.90 2.08 1vjzA1 ARG 9 HB3 -0.28 0.02 0.05 -0.04 1.80 1.54 1vjzA1 ARG 9 HG2 -0.43 0.03 -0.11 -0.04 1.67 1.12 1vjzA1 ARG 9 HG3 -0.11 0.01 -0.61 -0.04 1.67 0.92 1vjzA1 ARG 9 HD2 0.04 -0.02 -0.08 -0.04 3.22 3.12 1vjzA1 ARG 9 HD3 0.01 0.04 -0.03 -0.04 3.22 3.20 1vjzA1 GLY 10 H -0.20 0.43 0.14 -0.55 8.43 8.25 1vjzA1 GLY 10 HA2 -0.22 0.02 0.45 -0.51 4.01 3.75 1vjzA1 GLY 10 HA3 0.19 0.29 0.58 -0.51 4.01 4.56 1vjzA1 PHE 11 H 0.23 0.54 0.25 -0.55 8.34 8.80 1vjzA1 PHE 11 HA 0.18 0.23 0.83 -0.75 4.62 5.11 1vjzA1 PHE 11 HB2 -0.08 -0.03 -0.12 -0.04 3.15 2.87 1vjzA1 PHE 11 HB3 0.08 0.03 -0.23 -0.04 3.06 2.91 1vjzA1 PHE 11 HD2 0.00 0.16 -0.13 -0.04 7.28 7.27 1vjzA1 PHE 11 HE2 -0.47 0.02 -0.01 -0.04 7.38 6.89 1vjzA1 PHE 11 HZ -0.39 0.01 -0.02 -0.04 7.32 6.87 1vjzA1 ASN 12 H 0.25 0.67 0.06 -0.55 8.53 8.97 1vjzA1 ASN 12 HA 0.13 0.22 1.01 -0.75 4.76 5.36 1vjzA1 ASN 12 HB2 -0.09 0.21 0.14 -0.04 2.88 3.11 1vjzA1 ASN 12 HB3 -0.13 -0.05 -0.01 -0.04 2.79 2.56 1vjzA1 ASN 12 HD21 0.44 0.50 -0.03 -0.04 7.03 7.90 1vjzA1 ASN 12 HD22 0.38 0.07 -0.41 -0.04 7.74 7.73 1vjzA1 LEU 13 H 0.05 0.67 0.28 -0.55 8.37 8.82 1vjzA1 LEU 13 HA -0.04 0.08 0.95 -0.75 4.35 4.59 1vjzA1 LEU 13 HB2 0.21 0.07 0.06 -0.04 1.64 1.94 1vjzA1 LEU 13 HB3 0.26 -0.18 0.04 -0.04 1.64 1.72 1vjzA1 LEU 13 HG -0.11 0.08 -0.31 -0.04 1.64 1.26 1vjzA1 LEU 13 HD13 -0.33 0.01 -0.10 -0.04 0.93 0.47 1vjzA1 LEU 13 HD23 -0.18 0.01 -0.01 -0.04 0.89 0.67 1vjzA1 LEU 14 H -0.09 0.11 0.17 -0.55 8.37 8.01 1vjzA1 LEU 14 HA -0.04 0.30 0.43 -0.75 4.35 4.30 1vjzA1 LEU 14 HB2 -0.34 0.03 0.12 -0.04 1.64 1.42 1vjzA1 LEU 14 HB3 -0.30 -0.07 0.16 -0.04 1.64 1.40 1vjzA1 LEU 14 HG -0.89 -0.00 -0.01 -0.04 1.64 0.69 1vjzA1 LEU 14 HD13 -1.04 0.06 -0.29 -0.04 0.93 -0.38 1vjzA1 LEU 14 HD23 -1.01 -0.01 -0.00 -0.04 0.89 -0.17 1vjzA1 GLU 15 H -0.27 0.14 -0.15 -0.55 8.60 7.78 1vjzA1 GLU 15 HA -0.23 0.10 0.41 -0.75 4.29 3.80 1vjzA1 GLU 15 HB2 -2.00 0.06 -0.14 -0.04 2.09 -0.03 1vjzA1 GLU 15 HB3 -0.81 -0.13 -0.17 -0.04 1.99 0.84 1vjzA1 GLU 15 HG2 -0.29 0.26 -0.29 -0.04 2.34 1.98 1vjzA1 GLU 15 HG3 -0.23 0.01 -0.03 -0.04 2.34 2.05 1vjzA1 ALA 16 H 0.14 0.22 -0.38 -0.55 8.40 7.83 1vjzA1 ALA 16 HA 0.17 0.11 0.62 -0.75 4.34 4.48 1vjzA1 ALA 16 HB3 0.49 0.03 -0.04 -0.04 1.41 1.85 1vjzA1 PHE 17 H 0.18 0.25 -0.01 -0.55 8.34 8.21 1vjzA1 PHE 17 HA 0.06 0.32 0.21 -0.75 4.62 4.45 1vjzA1 PHE 17 HB2 -0.05 0.03 0.11 -0.04 3.15 3.19 1vjzA1 PHE 17 HB3 -0.07 0.13 0.24 -0.04 3.06 3.32 1vjzA1 PHE 17 HD2 -0.10 0.01 -0.06 -0.04 7.28 7.09 1vjzA1 PHE 17 HE2 -0.38 -0.03 -0.05 -0.04 7.38 6.88 1vjzA1 PHE 17 HZ -0.04 -0.03 -0.04 -0.04 7.32 7.16 1vjzA1 SER 18 H 0.04 0.09 -0.01 -0.55 8.46 8.03 1vjzA1 SER 18 HA -0.28 0.18 0.80 -0.75 4.49 4.44 1vjzA1 SER 18 HB2 -0.03 0.08 -0.04 -0.04 3.95 3.91 1vjzA1 SER 18 HB3 0.15 0.03 -0.00 -0.04 3.93 4.06 1vjzA1 ILE 19 H -0.13 0.14 0.10 -0.55 8.25 7.82 1vjzA1 ILE 19 HA -0.15 0.12 0.34 -0.75 4.18 3.74 1vjzA1 ILE 19 HB -0.11 0.00 0.00 -0.04 1.89 1.74 1vjzA1 ILE 19 HG12 -0.08 0.00 0.01 -0.04 1.49 1.39 1vjzA1 ILE 19 HG13 -0.06 0.00 -0.17 -0.04 1.21 0.94 1vjzA1 ILE 19 HG23 -0.16 -0.01 -0.04 -0.04 0.93 0.68 1vjzA1 ILE 19 HD13 -0.06 0.02 -0.08 -0.04 0.88 0.72 1vjzA1 LYS 20 H -0.04 -0.06 -0.40 -0.55 8.42 7.36 1vjzA1 LYS 20 HA -0.02 0.25 0.71 -0.75 4.32 4.50 1vjzA1 LYS 20 HB2 -0.00 -0.03 -0.03 -0.04 1.87 1.77 1vjzA1 LYS 20 HB3 -0.01 0.03 0.10 -0.04 1.79 1.87 1vjzA1 LYS 20 HG2 -0.03 -0.00 -0.20 -0.04 1.46 1.18 1vjzA1 LYS 20 HG3 -0.01 -0.05 -0.04 -0.04 1.46 1.32 1vjzA1 SER 21 H -0.01 0.53 -0.36 -0.55 8.46 8.07 1vjzA1 SER 21 HA -0.00 0.00 0.47 -0.75 4.49 4.21 1vjzA1 SER 21 HB2 0.04 0.19 -0.08 -0.04 3.95 4.06 1vjzA1 SER 21 HB3 -0.01 0.12 -0.07 -0.04 3.93 3.93 1vjzA1 THR 22 H -0.03 0.03 0.24 -0.55 8.28 7.97 1vjzA1 THR 22 HA 0.04 0.28 0.86 -0.75 4.39 4.81 1vjzA1 THR 22 HB 0.00 0.02 0.13 -0.04 4.32 4.43 1vjzA1 THR 22 HG23 -0.00 0.02 0.03 -0.04 1.22 1.22 1vjzA1 GLY 23 H -0.05 0.40 0.17 -0.55 8.43 8.40 1vjzA1 GLY 23 HA2 -0.06 0.06 0.18 -0.51 4.01 3.69 1vjzA1 GLY 23 HA3 0.02 0.11 0.48 -0.51 4.01 4.11 1vjzA1 ASN 24 H -0.12 -0.01 -0.29 -0.55 8.53 7.57 1vjzA1 ASN 24 HA 0.05 0.24 0.95 -0.75 4.76 5.24 1vjzA1 ASN 24 HB2 -0.02 -0.08 0.12 -0.04 2.88 2.86 1vjzA1 ASN 24 HB3 0.03 0.02 0.04 -0.04 2.79 2.84 1vjzA1 ASN 24 HD21 0.00 0.03 -0.01 -0.04 7.03 7.01 1vjzA1 ASN 24 HD22 0.00 -0.07 0.00 -0.04 7.74 7.64 1vjzA1 PHE 25 H 0.38 0.34 0.01 -0.55 8.34 8.51 1vjzA1 PHE 25 HA 0.13 -0.04 0.33 -0.75 4.62 4.28 1vjzA1 PHE 25 HB2 0.29 0.07 0.00 -0.04 3.15 3.47 1vjzA1 PHE 25 HB3 0.41 0.02 -0.07 -0.04 3.06 3.39 1vjzA1 PHE 25 HD2 0.05 0.11 -0.06 -0.04 7.28 7.34 1vjzA1 PHE 25 HE2 0.02 0.11 -0.21 -0.04 7.38 7.25 1vjzA1 PHE 25 HZ 0.10 0.05 -0.18 -0.04 7.32 7.25 1vjzA1 LYS 26 H 0.21 0.11 0.15 -0.55 8.42 8.33 1vjzA1 LYS 26 HA 0.02 0.20 0.73 -0.75 4.32 4.51 1vjzA1 LYS 26 HB2 -0.09 -0.05 0.20 -0.04 1.87 1.89 1vjzA1 LYS 26 HB3 -0.18 -0.06 0.07 -0.04 1.79 1.57 1vjzA1 LYS 26 HG2 0.02 0.02 0.06 -0.04 1.46 1.51 1vjzA1 LYS 26 HG3 -0.01 0.02 0.04 -0.04 1.46 1.47 1vjzA1 LYS 26 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.61 1vjzA1 LYS 26 HD3 0.02 0.08 -0.11 -0.04 1.68 1.63 1vjzA1 LYS 26 HE2 0.01 0.18 -0.00 -0.04 2.99 3.14 1vjzA1 LYS 26 HE3 0.03 -0.04 0.00 -0.04 2.99 2.94 1vjzA1 GLU 27 H -0.51 0.26 0.16 -0.55 8.60 7.96 1vjzA1 GLU 27 HA -1.41 0.14 0.38 -0.75 4.29 2.65 1vjzA1 GLU 27 HB2 -1.59 0.06 0.11 -0.04 2.09 0.63 1vjzA1 GLU 27 HB3 -0.67 -0.02 0.04 -0.04 1.99 1.31 1vjzA1 GLU 27 HG2 -0.80 -0.02 -0.00 -0.04 2.34 1.48 1vjzA1 GLU 27 HG3 -2.33 0.05 0.05 -0.04 2.34 0.07 1vjzA1 GLU 28 H -0.53 0.05 -0.28 -0.55 8.60 7.30 1vjzA1 GLU 28 HA -0.91 0.10 0.42 -0.75 4.29 3.15 1vjzA1 GLU 28 HB2 -0.83 -0.04 0.01 -0.04 2.09 1.18 1vjzA1 GLU 28 HB3 -2.27 0.06 -0.03 -0.04 1.99 -0.30 1vjzA1 GLU 28 HG2 -0.47 0.06 0.00 -0.04 2.34 1.88 1vjzA1 GLU 28 HG3 -0.56 0.04 0.00 -0.04 2.34 1.78 1vjzA1 ASP 29 H -0.46 0.20 -0.27 -0.55 8.40 7.32 1vjzA1 ASP 29 HA -0.35 0.01 0.39 -0.75 4.63 3.93 1vjzA1 ASP 29 HB2 -0.34 0.20 0.13 -0.04 2.71 2.66 1vjzA1 ASP 29 HB3 -0.76 0.06 -0.03 -0.04 2.70 1.92 1vjzA1 PHE 30 H -0.32 0.16 -0.32 -0.55 8.34 7.31 1vjzA1 PHE 30 HA -0.42 0.11 0.31 -0.75 4.62 3.87 1vjzA1 PHE 30 HB2 -0.98 0.06 0.13 -0.04 3.15 2.31 1vjzA1 PHE 30 HB3 -0.81 0.10 -0.08 -0.04 3.06 2.23 1vjzA1 PHE 30 HD2 -0.22 0.09 -0.10 -0.04 7.28 7.01 1vjzA1 PHE 30 HE2 0.08 -0.03 -0.16 -0.04 7.38 7.24 1vjzA1 PHE 30 HZ -0.06 -0.04 -0.10 -0.04 7.32 7.08 1vjzA1 LEU 31 H -0.80 0.33 -0.01 -0.55 8.37 7.34 1vjzA1 LEU 31 HA -0.36 0.09 0.44 -0.75 4.35 3.76 1vjzA1 LEU 31 HB2 -0.41 -0.02 0.07 -0.04 1.64 1.23 1vjzA1 LEU 31 HB3 -0.63 -0.05 0.14 -0.04 1.64 1.06 1vjzA1 LEU 31 HG 0.01 0.03 -0.30 -0.04 1.64 1.35 1vjzA1 LEU 31 HD13 0.08 0.00 -0.01 -0.04 0.93 0.97 1vjzA1 LEU 31 HD23 -0.18 -0.03 -0.05 -0.04 0.89 0.58 1vjzA1 TRP 32 H -0.46 0.60 -0.18 -0.55 7.97 7.38 1vjzA1 TRP 32 HA -0.45 -0.00 0.28 -0.75 4.62 3.69 1vjzA1 TRP 32 HB2 -0.03 0.10 0.08 -0.04 3.23 3.33 1vjzA1 TRP 32 HB3 -0.89 -0.07 0.05 -0.04 3.23 2.28 1vjzA1 TRP 32 HD1 -0.17 0.03 -0.20 -0.04 7.22 6.83 1vjzA1 TRP 32 HE1 -0.62 -0.04 -0.06 -0.04 10.20 9.44 1vjzA1 TRP 32 HE3 0.26 0.02 -0.11 -0.04 7.59 7.71 1vjzA1 TRP 32 HZ2 -0.30 -0.02 -0.04 -0.04 7.44 7.04 1vjzA1 TRP 32 HZ3 -0.37 -0.06 -0.09 -0.04 7.13 6.57 1vjzA1 TRP 32 HH2 -0.04 0.03 -0.03 -0.04 7.19 7.11 1vjzA1 ALA 34 HA 0.17 0.11 0.39 -0.75 4.34 4.25 1vjzA1 ALA 34 HB3 0.15 -0.01 0.11 -0.04 1.41 1.63 1vjzA1 GLN 35 H 0.01 0.62 -0.62 -0.55 8.47 7.93 1vjzA1 GLN 35 HA 0.08 0.01 0.55 -0.75 4.36 4.25 1vjzA1 GLN 35 HB2 0.06 -0.13 0.13 -0.04 2.15 2.17 1vjzA1 GLN 35 HB3 0.03 0.09 0.12 -0.04 2.02 2.22 1vjzA1 GLN 35 HG2 -0.39 0.15 0.11 -0.04 2.40 2.23 1vjzA1 GLN 35 HG3 -0.51 -0.03 -0.20 -0.04 2.39 1.61 1vjzA1 GLN 35 HE21 0.40 -0.10 -0.03 -0.04 6.97 7.21 1vjzA1 GLN 35 HE22 0.27 0.02 -0.05 -0.04 7.69 7.90 1vjzA1 TRP 36 H 0.21 0.42 0.22 -0.55 7.97 8.27 1vjzA1 TRP 36 HA 0.08 0.13 0.87 -0.75 4.62 4.95 1vjzA1 TRP 36 HB2 0.49 0.03 -0.01 -0.04 3.23 3.70 1vjzA1 TRP 36 HB3 0.26 -0.04 0.12 -0.04 3.23 3.52 1vjzA1 TRP 36 HD1 0.05 0.08 -0.08 -0.04 7.22 7.23 1vjzA1 TRP 36 HE1 -0.31 -0.08 -0.05 -0.04 10.20 9.72 1vjzA1 TRP 36 HE3 0.37 0.05 -0.05 -0.04 7.59 7.92 1vjzA1 TRP 36 HZ2 -3.02 -0.07 -0.05 -0.04 7.44 4.25 1vjzA1 TRP 36 HZ3 -0.15 -0.06 -0.05 -0.04 7.13 6.83 1vjzA1 TRP 36 HH2 -1.27 -0.10 -0.08 -0.04 7.19 5.71 1vjzA1 ASP 37 H 0.18 0.52 -0.39 -0.55 8.40 8.16 1vjzA1 ASP 37 HA 0.08 0.15 0.31 -0.75 4.63 4.42 1vjzA1 ASP 37 HB2 -0.09 0.14 0.01 -0.04 2.71 2.73 1vjzA1 ASP 37 HB3 -0.01 -0.05 0.16 -0.04 2.70 2.76 1vjzA1 PHE 38 H 0.32 0.01 -0.19 -0.55 8.34 7.93 1vjzA1 PHE 38 HA 0.16 0.16 0.82 -0.75 4.62 5.01 1vjzA1 PHE 38 HB2 0.32 -0.02 -0.01 -0.04 3.15 3.40 1vjzA1 PHE 38 HB3 0.24 0.04 0.20 -0.04 3.06 3.50 1vjzA1 PHE 38 HD2 0.34 -0.02 -0.29 -0.04 7.28 7.27 1vjzA1 PHE 38 HE2 0.40 -0.04 -0.12 -0.04 7.38 7.58 1vjzA1 PHE 38 HZ 0.24 -0.07 -0.12 -0.04 7.32 7.33 1vjzA1 ASN 39 H 0.29 0.49 0.39 -0.55 8.53 9.16 1vjzA1 ASN 39 HA 0.19 0.33 0.99 -0.75 4.76 5.52 1vjzA1 ASN 39 HB2 0.19 0.04 0.25 -0.04 2.88 3.32 1vjzA1 ASN 39 HB3 0.15 0.06 -0.15 -0.04 2.79 2.81 1vjzA1 ASN 39 HD21 0.17 0.38 -0.06 -0.04 7.03 7.48 1vjzA1 ASN 39 HD22 0.15 -0.06 -0.01 -0.04 7.74 7.77 1vjzA1 PHE 40 H 0.25 0.26 0.13 -0.55 8.34 8.43 1vjzA1 PHE 40 HA -0.11 0.27 0.87 -0.75 4.62 4.89 1vjzA1 PHE 40 HB2 -0.14 0.01 -0.27 -0.04 3.15 2.71 1vjzA1 PHE 40 HB3 0.02 -0.09 -0.36 -0.04 3.06 2.59 1vjzA1 PHE 40 HD2 -0.81 -0.03 -0.32 -0.04 7.28 6.08 1vjzA1 PHE 40 HE2 -0.55 -0.01 -0.33 -0.04 7.38 6.44 1vjzA1 PHE 40 HZ 0.03 -0.07 -0.29 -0.04 7.32 6.95 1vjzA1 VAL 41 H -0.67 0.82 0.23 -0.55 8.24 8.07 1vjzA1 VAL 41 HA -0.21 0.29 0.38 -0.75 4.13 3.84 1vjzA1 VAL 41 HB -0.16 -0.03 0.03 -0.04 2.12 1.91 1vjzA1 VAL 41 HG13 -0.34 -0.02 -0.16 -0.04 0.97 0.41 1vjzA1 VAL 41 HG23 -0.14 -0.02 -0.17 -0.04 0.95 0.58 1vjzA1 ARG 42 H -0.00 0.55 0.30 -0.55 8.46 8.75 1vjzA1 ARG 42 HA -0.07 0.28 0.94 -0.75 4.34 4.74 1vjzA1 ARG 42 HB2 0.54 0.01 -0.09 -0.04 1.90 2.31 1vjzA1 ARG 42 HB3 0.36 0.00 0.04 -0.04 1.80 2.16 1vjzA1 ARG 42 HG2 0.36 -0.08 -0.30 -0.04 1.67 1.60 1vjzA1 ARG 42 HG3 0.32 0.07 -0.13 -0.04 1.67 1.89 1vjzA1 ARG 42 HD2 0.52 -0.02 -0.17 -0.04 3.22 3.51 1vjzA1 ARG 42 HD3 0.45 0.20 -0.12 -0.04 3.22 3.71 1vjzA1 ILE 43 H 0.13 0.65 0.20 -0.55 8.25 8.68 1vjzA1 ILE 43 HA 0.18 0.26 0.93 -0.75 4.18 4.80 1vjzA1 ILE 43 HB 0.08 -0.05 0.24 -0.04 1.89 2.11 1vjzA1 ILE 43 HG12 -0.07 0.06 -0.33 -0.04 1.49 1.11 1vjzA1 ILE 43 HG13 -0.17 -0.01 -0.13 -0.04 1.21 0.86 1vjzA1 ILE 43 HG23 0.16 -0.01 -0.06 -0.04 0.93 0.97 1vjzA1 ILE 43 HD13 -0.15 0.00 -0.18 -0.04 0.88 0.51 1vjzA1 PRO 44 HA 0.42 0.14 0.37 -0.51 4.44 4.86 1vjzA1 PRO 44 HB2 0.54 -0.01 0.03 -0.04 2.28 2.80 1vjzA1 PRO 44 HB3 0.63 0.04 -0.04 -0.04 2.02 2.61 1vjzA1 PRO 44 HG2 0.32 -0.06 0.02 -0.04 2.03 2.28 1vjzA1 PRO 44 HG3 0.32 0.05 -0.04 -0.04 2.03 2.32 1vjzA1 PRO 44 HD2 0.19 0.37 0.24 -0.04 3.68 4.43 1vjzA1 PRO 44 HD3 0.29 0.14 -0.21 -0.04 3.65 3.82 1vjzA1 CYS 46 HA -0.08 -0.21 0.36 -0.75 4.58 3.89 1vjzA1 CYS 46 HB2 -0.17 0.25 -0.28 -0.04 2.97 2.73 1vjzA1 CYS 46 HB3 -0.17 0.07 -0.13 -0.04 2.97 2.70 1vjzA1 HIS 47 H -0.18 0.42 0.18 -0.55 8.41 8.29 1vjzA1 HIS 47 HA -2.91 0.11 0.27 -0.75 4.63 1.35 1vjzA1 HIS 47 HB2 -1.15 0.03 0.11 -0.04 3.26 2.21 1vjzA1 HIS 47 HB3 -0.56 0.24 0.26 -0.04 3.20 3.09 1vjzA1 HIS 47 HD2 -0.60 0.11 -0.09 -0.04 6.97 6.35 1vjzA1 HIS 47 HE1 -0.21 -0.02 -0.32 -0.04 7.75 7.15 1vjzA1 LEU 48 H -0.78 0.06 -0.45 -0.55 8.37 6.65 1vjzA1 LEU 48 HA -0.79 -0.01 0.19 -0.75 4.35 2.98 1vjzA1 LEU 48 HB2 -0.41 0.00 -0.09 -0.04 1.64 1.10 1vjzA1 LEU 48 HB3 -0.36 0.04 -0.06 -0.04 1.64 1.21 1vjzA1 LEU 48 HG -0.75 -0.03 -0.17 -0.04 1.64 0.65 1vjzA1 LEU 48 HD13 -0.20 0.00 -0.11 -0.04 0.93 0.58 1vjzA1 LEU 48 HD23 -0.46 -0.01 -0.33 -0.04 0.89 0.05 1vjzA1 LEU 49 H -0.61 0.47 -0.35 -0.55 8.37 7.34 1vjzA1 LEU 49 HA -0.31 0.06 0.50 -0.75 4.35 3.85 1vjzA1 LEU 49 HB2 -0.67 0.13 0.03 -0.04 1.64 1.08 1vjzA1 LEU 49 HB3 -0.78 -0.06 0.00 -0.04 1.64 0.77 1vjzA1 LEU 49 HG -0.26 -0.10 -0.08 -0.04 1.64 1.16 1vjzA1 LEU 49 HD13 0.09 0.00 -0.09 -0.04 0.93 0.89 1vjzA1 LEU 49 HD23 -0.08 0.01 -0.01 -0.04 0.89 0.76 1vjzA1 TRP 50 H -0.87 0.40 -0.30 -0.55 7.97 6.65 1vjzA1 TRP 50 HA -0.19 0.15 0.91 -0.75 4.62 4.73 1vjzA1 TRP 50 HB2 0.02 -0.09 0.20 -0.04 3.23 3.32 1vjzA1 TRP 50 HB3 -0.41 -0.02 -0.08 -0.04 3.23 2.68 1vjzA1 TRP 50 HD1 0.09 -0.10 -0.05 -0.04 7.22 7.12 1vjzA1 TRP 50 HE1 0.70 -0.00 -0.02 -0.04 10.20 10.84 1vjzA1 TRP 50 HE3 -1.12 -0.05 -0.16 -0.04 7.59 6.22 1vjzA1 TRP 50 HZ2 -0.06 -0.01 -0.01 -0.04 7.44 7.31 1vjzA1 TRP 50 HZ3 -0.11 0.08 -0.18 -0.04 7.13 6.89 1vjzA1 TRP 50 HH2 -0.02 0.02 -0.10 -0.04 7.19 7.06 1vjzA1 SER 51 H -0.52 0.16 -0.06 -0.55 8.46 7.49 1vjzA1 SER 51 HA -0.01 0.24 0.82 -0.75 4.49 4.79 1vjzA1 SER 51 HB2 -0.41 0.04 -0.07 -0.04 3.95 3.47 1vjzA1 SER 51 HB3 -0.51 -0.15 -0.12 -0.04 3.93 3.10 1vjzA1 ASP 52 H -0.11 0.33 0.10 -0.55 8.40 8.18 1vjzA1 ASP 52 HA -0.13 0.16 0.87 -0.75 4.63 4.78 1vjzA1 ASP 52 HB2 -0.03 0.10 -0.26 -0.04 2.71 2.48 1vjzA1 ASP 52 HB3 -0.01 0.26 0.08 -0.04 2.70 3.00 1vjzA1 ARG 53 H -0.10 0.19 0.12 -0.55 8.46 8.12 1vjzA1 ARG 53 HA -0.07 0.09 0.39 -0.75 4.34 3.99 1vjzA1 ARG 53 HB2 -0.06 -0.03 0.10 -0.04 1.90 1.87 1vjzA1 ARG 53 HB3 -0.05 0.03 0.02 -0.04 1.80 1.76 1vjzA1 ARG 53 HG2 -0.13 -0.00 -0.03 -0.04 1.67 1.47 1vjzA1 ARG 53 HG3 -0.11 0.03 0.04 -0.04 1.67 1.59 1vjzA1 ARG 53 HD2 -0.09 0.02 -0.02 -0.04 3.22 3.09 1vjzA1 ARG 53 HD3 -0.06 0.01 0.01 -0.04 3.22 3.13 1vjzA1 GLY 54 H -0.03 0.01 -0.10 -0.55 8.43 7.77 1vjzA1 GLY 54 HA2 -0.01 0.11 0.45 -0.51 4.01 4.05 1vjzA1 GLY 54 HA3 -0.01 0.01 0.26 -0.51 4.01 3.77 1vjzA1 ASN 55 H 0.00 0.04 -0.18 -0.55 8.53 7.84 1vjzA1 ASN 55 HA 0.07 0.26 0.90 -0.75 4.76 5.23 1vjzA1 ASN 55 HB2 0.05 0.04 -0.06 -0.04 2.88 2.86 1vjzA1 ASN 55 HB3 0.04 -0.02 0.12 -0.04 2.79 2.89 1vjzA1 ASN 55 HD21 0.06 0.04 -0.07 -0.04 7.03 7.03 1vjzA1 ASN 55 HD22 0.04 0.01 -0.03 -0.04 7.74 7.73 1vjzA1 PRO 56 HA 0.03 0.20 0.38 -0.51 4.44 4.54 1vjzA1 PRO 56 HB2 -0.25 0.03 0.06 -0.04 2.28 2.08 1vjzA1 PRO 56 HB3 -0.08 0.00 0.07 -0.04 2.02 1.97 1vjzA1 PRO 56 HG2 -0.46 0.03 -0.03 -0.04 2.03 1.53 1vjzA1 PRO 56 HG3 -0.12 -0.01 -0.01 -0.04 2.03 1.85 1vjzA1 PRO 56 HD2 0.10 0.05 0.18 -0.04 3.68 3.97 1vjzA1 PRO 56 HD3 0.01 0.35 0.05 -0.04 3.65 4.01 1vjzA1 PHE 57 H 0.15 0.00 -0.46 -0.55 8.34 7.48 1vjzA1 PHE 57 HA -0.02 0.21 0.65 -0.75 4.62 4.70 1vjzA1 PHE 57 HB2 -0.11 -0.05 -0.05 -0.04 3.15 2.90 1vjzA1 PHE 57 HB3 -0.39 0.03 0.05 -0.04 3.06 2.72 1vjzA1 PHE 57 HD2 -0.47 0.01 -0.01 -0.04 7.28 6.77 1vjzA1 PHE 57 HE2 -0.05 0.02 -0.18 -0.04 7.38 7.13 1vjzA1 PHE 57 HZ -0.02 -0.02 -0.04 -0.04 7.32 7.20 1vjzA1 ILE 58 H 0.12 0.24 -0.22 -0.55 8.25 7.84 1vjzA1 ILE 58 HA 0.09 0.01 0.46 -0.75 4.18 3.99 1vjzA1 ILE 58 HB 0.05 -0.04 0.07 -0.04 1.89 1.93 1vjzA1 ILE 58 HG12 0.07 0.01 0.07 -0.04 1.49 1.59 1vjzA1 ILE 58 HG13 0.03 -0.06 -0.01 -0.04 1.21 1.13 1vjzA1 ILE 58 HG23 0.05 0.03 -0.25 -0.04 0.93 0.71 1vjzA1 ILE 58 HD13 0.05 0.00 -0.04 -0.04 0.88 0.84 1vjzA1 ILE 59 H 0.05 0.15 0.17 -0.55 8.25 8.08 1vjzA1 ILE 59 HA 0.31 0.35 0.78 -0.75 4.18 4.86 1vjzA1 ILE 59 HB -0.27 -0.06 0.13 -0.04 1.89 1.65 1vjzA1 ILE 59 HG12 -0.04 0.05 -0.09 -0.04 1.49 1.38 1vjzA1 ILE 59 HG13 -0.13 0.08 -0.59 -0.04 1.21 0.52 1vjzA1 ILE 59 HG23 -0.98 -0.03 -0.19 -0.04 0.93 -0.31 1vjzA1 ILE 59 HD13 -0.69 -0.02 -0.06 -0.04 0.88 0.07 1vjzA1 ARG 60 H 0.23 0.82 0.22 -0.55 8.46 9.18 1vjzA1 ARG 60 HA 0.07 0.05 0.82 -0.75 4.34 4.52 1vjzA1 ARG 60 HB2 0.17 0.09 0.28 -0.04 1.90 2.40 1vjzA1 ARG 60 HB3 0.12 -0.12 0.12 -0.04 1.80 1.88 1vjzA1 ARG 60 HG2 0.06 -0.04 0.02 -0.04 1.67 1.66 1vjzA1 ARG 60 HG3 0.07 0.07 -0.09 -0.04 1.67 1.67 1vjzA1 ARG 60 HD2 0.05 -0.05 0.02 -0.04 3.22 3.20 1vjzA1 ARG 60 HD3 0.02 -0.04 -0.03 -0.04 3.22 3.13 1vjzA1 GLU 61 H 0.05 0.23 0.11 -0.55 8.60 8.43 1vjzA1 GLU 61 HA 0.14 0.12 0.08 -0.75 4.29 3.88 1vjzA1 GLU 61 HB2 0.29 0.04 0.07 -0.04 2.09 2.45 1vjzA1 GLU 61 HB3 0.05 0.08 0.05 -0.04 1.99 2.12 1vjzA1 GLU 61 HG2 0.06 -0.04 0.12 -0.04 2.34 2.45 1vjzA1 GLU 61 HG3 0.09 -0.01 -0.10 -0.04 2.34 2.27 1vjzA1 ASP 62 H 0.11 0.06 -0.24 -0.55 8.40 7.78 1vjzA1 ASP 62 HA 0.08 0.08 0.39 -0.75 4.63 4.43 1vjzA1 ASP 62 HB2 0.04 0.00 0.05 -0.04 2.71 2.76 1vjzA1 ASP 62 HB3 0.05 0.00 0.09 -0.04 2.70 2.80 1vjzA1 PHE 63 H 0.26 0.25 -0.18 -0.55 8.34 8.12 1vjzA1 PHE 63 HA 0.00 0.04 0.44 -0.75 4.62 4.35 1vjzA1 PHE 63 HB2 0.08 0.07 0.11 -0.04 3.15 3.37 1vjzA1 PHE 63 HB3 -0.00 0.09 0.02 -0.04 3.06 3.13 1vjzA1 PHE 63 HD2 -0.58 0.01 -0.15 -0.04 7.28 6.52 1vjzA1 PHE 63 HE2 -0.10 0.03 -0.13 -0.04 7.38 7.13 1vjzA1 PHE 63 HZ 0.12 -0.01 -0.06 -0.04 7.32 7.32 1vjzA1 PHE 64 H 0.32 0.45 -0.37 -0.55 8.34 8.19 1vjzA1 PHE 64 HA -0.15 -0.02 0.40 -0.75 4.62 4.10 1vjzA1 PHE 64 HB2 0.05 0.25 0.14 -0.04 3.15 3.55 1vjzA1 PHE 64 HB3 -0.02 -0.02 0.07 -0.04 3.06 3.05 1vjzA1 PHE 64 HD2 -0.04 0.00 -0.01 -0.04 7.28 7.19 1vjzA1 PHE 64 HE2 -1.12 0.01 -0.07 -0.04 7.38 6.16 1vjzA1 PHE 64 HZ -1.97 0.02 -0.07 -0.04 7.32 5.26 1vjzA1 GLU 65 H -0.01 0.53 -0.28 -0.55 8.60 8.30 1vjzA1 GLU 65 HA -0.06 0.02 0.56 -0.75 4.29 4.05 1vjzA1 GLU 65 HB2 -0.08 0.14 0.13 -0.04 2.09 2.24 1vjzA1 GLU 65 HB3 -0.10 -0.05 0.04 -0.04 1.99 1.84 1vjzA1 GLU 65 HG2 -0.05 -0.02 0.06 -0.04 2.34 2.29 1vjzA1 GLU 65 HG3 -0.00 0.02 0.11 -0.04 2.34 2.43 1vjzA1 LYS 66 H -0.31 0.49 -0.11 -0.55 8.42 7.94 1vjzA1 LYS 66 HA -0.20 0.01 0.56 -0.75 4.32 3.93 1vjzA1 LYS 66 HB2 -0.74 0.17 0.21 -0.04 1.87 1.48 1vjzA1 LYS 66 HB3 -0.17 0.12 0.15 -0.04 1.79 1.84 1vjzA1 LYS 66 HG2 -0.13 -0.04 0.06 -0.04 1.46 1.31 1vjzA1 LYS 66 HG3 -0.23 -0.08 0.10 -0.04 1.46 1.21 1vjzA1 LYS 66 HD2 -0.69 0.02 0.11 -0.04 1.69 1.08 1vjzA1 LYS 66 HD3 -0.13 0.01 0.17 -0.04 1.68 1.69 1vjzA1 LYS 66 HE2 -0.07 -0.08 0.05 -0.04 2.99 2.84 1vjzA1 LYS 66 HE3 0.08 0.01 0.05 -0.04 2.99 3.08 1vjzA1 ILE 67 H -0.29 0.21 -0.18 -0.55 8.25 7.43 1vjzA1 ILE 67 HA -0.27 0.03 0.50 -0.75 4.18 3.68 1vjzA1 ILE 67 HB 0.10 0.10 0.10 -0.04 1.89 2.15 1vjzA1 ILE 67 HG12 -0.52 -0.00 0.00 -0.04 1.49 0.93 1vjzA1 ILE 67 HG13 -0.37 0.03 -0.05 -0.04 1.21 0.79 1vjzA1 ILE 67 HG23 -0.02 0.00 -0.09 -0.04 0.93 0.78 1vjzA1 ILE 67 HD13 0.03 0.01 -0.11 -0.04 0.88 0.77 1vjzA1 ASP 68 H -0.03 0.70 0.00 -0.55 8.40 8.53 1vjzA1 ASP 68 HA 0.03 0.06 0.46 -0.75 4.63 4.42 1vjzA1 ASP 68 HB2 -0.11 0.16 0.20 -0.04 2.71 2.92 1vjzA1 ASP 68 HB3 -0.07 -0.04 -0.00 -0.04 2.70 2.55 1vjzA1 ARG 69 H -0.30 0.45 -0.29 -0.55 8.46 7.76 1vjzA1 ARG 69 HA -0.55 0.01 0.39 -0.75 4.34 3.44 1vjzA1 ARG 69 HB2 -0.47 0.05 0.13 -0.04 1.90 1.57 1vjzA1 ARG 69 HB3 -0.56 0.22 0.16 -0.04 1.80 1.58 1vjzA1 ARG 69 HG2 -2.17 -0.01 -0.16 -0.04 1.67 -0.71 1vjzA1 ARG 69 HG3 -1.59 -0.06 0.01 -0.04 1.67 -0.01 1vjzA1 ARG 69 HD2 -0.35 0.02 0.02 -0.04 3.22 2.87 1vjzA1 ARG 69 HD3 -0.28 -0.06 -0.01 -0.04 3.22 2.84 1vjzA1 VAL 70 H -0.48 0.36 -0.17 -0.55 8.24 7.40 1vjzA1 VAL 70 HA -0.40 -0.04 0.41 -0.75 4.13 3.35 1vjzA1 VAL 70 HB -0.42 0.20 0.19 -0.04 2.12 2.05 1vjzA1 VAL 70 HG13 -0.23 -0.00 -0.14 -0.04 0.97 0.55 1vjzA1 VAL 70 HG23 -0.82 0.01 0.02 -0.04 0.95 0.12 1vjzA1 ILE 71 H -0.28 0.51 -0.20 -0.55 8.25 7.73 1vjzA1 ILE 71 HA -0.20 0.06 0.30 -0.75 4.18 3.59 1vjzA1 ILE 71 HB -0.22 0.07 0.15 -0.04 1.89 1.85 1vjzA1 ILE 71 HG12 -0.30 0.02 -0.02 -0.04 1.49 1.16 1vjzA1 ILE 71 HG13 -0.30 -0.03 -0.01 -0.04 1.21 0.83 1vjzA1 ILE 71 HG23 -0.18 0.00 -0.09 -0.04 0.93 0.62 1vjzA1 ILE 71 HD13 -0.86 -0.01 -0.10 -0.04 0.88 -0.13 1vjzA1 PHE 72 H -0.13 0.61 -0.12 -0.55 8.34 8.14 1vjzA1 PHE 72 HA -0.17 -0.00 0.47 -0.75 4.62 4.16 1vjzA1 PHE 72 HB2 -0.24 0.01 0.10 -0.04 3.15 2.98 1vjzA1 PHE 72 HB3 -0.49 0.13 0.22 -0.04 3.06 2.88 1vjzA1 PHE 72 HD2 -0.19 0.03 -0.05 -0.04 7.28 7.03 1vjzA1 PHE 72 HE2 0.04 -0.03 -0.03 -0.04 7.38 7.32 1vjzA1 PHE 72 HZ -0.02 -0.03 -0.03 -0.04 7.32 7.21 1vjzA1 TRP 73 H -0.28 0.69 -0.09 -0.55 7.97 7.74 1vjzA1 TRP 73 HA -0.29 -0.03 0.42 -0.75 4.62 3.97 1vjzA1 TRP 73 HB2 -0.99 0.11 0.11 -0.04 3.23 2.43 1vjzA1 TRP 73 HB3 -0.90 -0.06 -0.02 -0.04 3.23 2.21 1vjzA1 TRP 73 HD1 0.08 0.01 -0.08 -0.04 7.22 7.19 1vjzA1 TRP 73 HE1 0.12 -0.03 -0.02 -0.04 10.20 10.22 1vjzA1 TRP 73 HE3 -0.59 0.04 -0.19 -0.04 7.59 6.80 1vjzA1 TRP 73 HZ2 -0.02 -0.02 -0.01 -0.04 7.44 7.35 1vjzA1 TRP 73 HZ3 0.11 -0.08 -0.50 -0.04 7.13 6.62 1vjzA1 TRP 73 HH2 0.00 0.10 -0.00 -0.04 7.19 7.25 1vjzA1 GLY 74 H -0.15 0.58 -0.12 -0.55 8.43 8.20 1vjzA1 GLY 74 HA2 0.16 -0.04 0.46 -0.51 4.01 4.08 1vjzA1 GLY 74 HA3 -0.01 0.17 0.33 -0.51 4.01 3.99 1vjzA1 GLU 75 H -0.17 0.48 -0.10 -0.55 8.60 8.26 1vjzA1 GLU 75 HA -0.09 0.03 0.42 -0.75 4.29 3.90 1vjzA1 GLU 75 HB2 -0.32 0.09 0.17 -0.04 2.09 2.00 1vjzA1 GLU 75 HB3 -0.35 0.03 0.11 -0.04 1.99 1.75 1vjzA1 GLU 75 HG2 -0.62 -0.01 0.08 -0.04 2.34 1.74 1vjzA1 GLU 75 HG3 -0.61 -0.04 0.04 -0.04 2.34 1.69 1vjzA1 LYS 76 H -0.29 0.38 -0.24 -0.55 8.42 7.71 1vjzA1 LYS 76 HA -0.30 -0.00 0.34 -0.75 4.32 3.60 1vjzA1 LYS 76 HB2 -0.38 0.06 0.15 -0.04 1.87 1.65 1vjzA1 LYS 76 HB3 -0.57 -0.08 0.01 -0.04 1.79 1.11 1vjzA1 LYS 76 HG2 -0.98 0.17 0.05 -0.04 1.46 0.67 1vjzA1 LYS 76 HG3 -0.79 -0.10 -0.02 -0.04 1.46 0.50 1vjzA1 LYS 76 HD2 -0.28 -0.05 0.01 -0.04 1.69 1.33 1vjzA1 LYS 76 HD3 -0.32 0.05 -0.04 -0.04 1.68 1.34 1vjzA1 LYS 76 HE2 -0.50 0.03 -0.02 -0.04 2.99 2.46 1vjzA1 LYS 76 HE3 -0.13 -0.06 -0.01 -0.04 2.99 2.74 1vjzA1 TYR 77 H 0.05 0.52 -0.14 -0.55 8.29 8.18 1vjzA1 TYR 77 HA -0.01 0.14 0.88 -0.75 4.56 4.82 1vjzA1 TYR 77 HB2 0.11 0.03 0.01 -0.04 3.06 3.17 1vjzA1 TYR 77 HB3 0.06 0.10 0.05 -0.04 2.98 3.15 1vjzA1 TYR 77 HD2 -0.08 0.21 -0.01 -0.04 7.15 7.23 1vjzA1 TYR 77 HE2 -0.30 -0.08 -0.03 -0.04 6.85 6.40 1vjzA1 GLY 78 H 0.05 0.30 -0.30 -0.55 8.43 7.94 1vjzA1 GLY 78 HA2 0.10 -0.03 0.27 -0.51 4.01 3.85 1vjzA1 GLY 78 HA3 0.10 0.02 0.56 -0.51 4.01 4.18 1vjzA1 ILE 79 H 0.14 0.57 0.05 -0.55 8.25 8.46 1vjzA1 ILE 79 HA 0.13 0.22 0.68 -0.75 4.18 4.45 1vjzA1 ILE 79 HB 0.27 -0.10 -0.04 -0.04 1.89 1.98 1vjzA1 ILE 79 HG12 0.14 -0.09 -0.31 -0.04 1.49 1.19 1vjzA1 ILE 79 HG13 0.18 0.19 -0.61 -0.04 1.21 0.93 1vjzA1 ILE 79 HG23 0.01 -0.05 -0.45 -0.04 0.93 0.40 1vjzA1 ILE 79 HD13 0.10 -0.02 -0.10 -0.04 0.88 0.83 1vjzA1 HIS 80 H 0.11 0.77 0.24 -0.55 8.41 8.99 1vjzA1 HIS 80 HA -0.05 0.13 0.51 -0.75 4.63 4.46 1vjzA1 HIS 80 HB2 -0.02 0.11 0.09 -0.04 3.26 3.40 1vjzA1 HIS 80 HB3 -0.41 -0.09 0.14 -0.04 3.20 2.79 1vjzA1 HIS 80 HD2 -0.84 -0.14 -0.58 -0.04 6.97 5.36 1vjzA1 HIS 80 HE1 0.08 0.16 -0.46 -0.04 7.75 7.48 1vjzA1 ILE 81 H -0.65 0.84 0.32 -0.55 8.25 8.21 1vjzA1 ILE 81 HA -0.40 0.20 1.01 -0.75 4.18 4.24 1vjzA1 ILE 81 HB -0.28 0.02 0.21 -0.04 1.89 1.80 1vjzA1 ILE 81 HG12 -0.16 0.21 0.02 -0.04 1.49 1.52 1vjzA1 ILE 81 HG13 -0.16 -0.11 -0.05 -0.04 1.21 0.85 1vjzA1 ILE 81 HG23 -0.17 -0.05 -0.24 -0.04 0.93 0.42 1vjzA1 ILE 81 HD13 0.03 -0.02 -0.17 -0.04 0.88 0.67 1vjzA1 CYS 82 H -0.42 0.78 0.29 -0.55 8.50 8.59 1vjzA1 CYS 82 HA 0.05 0.22 0.92 -0.75 4.58 5.01 1vjzA1 CYS 82 HB2 0.08 0.04 -0.16 -0.04 2.97 2.88 1vjzA1 CYS 82 HB3 0.02 -0.06 0.13 -0.04 2.97 3.02 1vjzA1 ILE 83 H 0.22 0.53 0.21 -0.55 8.25 8.67 1vjzA1 ILE 83 HA 0.16 0.10 0.93 -0.75 4.18 4.62 1vjzA1 ILE 83 HB 0.17 0.01 0.05 -0.04 1.89 2.08 1vjzA1 ILE 83 HG12 0.32 0.15 0.10 -0.04 1.49 2.01 1vjzA1 ILE 83 HG13 0.42 -0.08 0.05 -0.04 1.21 1.56 1vjzA1 ILE 83 HG23 -0.04 -0.01 -0.08 -0.04 0.93 0.76 1vjzA1 ILE 83 HD13 0.06 -0.01 -0.08 -0.04 0.88 0.81 1vjzA1 SER 84 H 0.31 0.67 0.34 -0.55 8.46 9.22 1vjzA1 SER 84 HA 0.54 0.36 0.98 -0.75 4.49 5.62 1vjzA1 SER 84 HB2 0.38 0.00 -0.35 -0.04 3.95 3.94 1vjzA1 SER 84 HB3 0.39 -0.06 -0.21 -0.04 3.93 4.00 1vjzA1 LEU 85 H 0.63 0.47 0.04 -0.55 8.37 8.97 1vjzA1 LEU 85 HA 0.31 0.14 1.02 -0.75 4.35 5.06 1vjzA1 LEU 85 HB2 0.51 0.23 0.23 -0.04 1.64 2.56 1vjzA1 LEU 85 HB3 0.22 -0.04 -0.16 -0.04 1.64 1.61 1vjzA1 LEU 85 HG -0.08 0.05 0.00 -0.04 1.64 1.57 1vjzA1 LEU 85 HD13 -0.25 -0.01 0.07 -0.04 0.93 0.70 1vjzA1 LEU 85 HD23 0.16 0.02 -0.03 -0.04 0.89 1.00 1vjzA1 HIS 86 H 0.34 0.27 0.18 -0.55 8.41 8.66 1vjzA1 HIS 86 HA 0.26 0.05 0.66 -0.75 4.63 4.84 1vjzA1 HIS 86 HB2 0.30 -0.09 0.08 -0.04 3.26 3.51 1vjzA1 HIS 86 HB3 0.05 0.14 0.03 -0.04 3.20 3.38 1vjzA1 HIS 86 HD2 0.44 0.02 -0.03 -0.04 6.97 7.36 1vjzA1 HIS 86 HE1 0.13 -0.08 -0.04 -0.04 7.75 7.72 1vjzA1 ARG 87 H 0.13 0.18 0.20 -0.55 8.46 8.42 1vjzA1 ARG 87 HA -0.00 0.37 0.96 -0.75 4.34 4.92 1vjzA1 ARG 87 HB2 -0.02 0.02 0.09 -0.04 1.90 1.95 1vjzA1 ARG 87 HB3 -0.02 -0.21 0.16 -0.04 1.80 1.69 1vjzA1 ARG 87 HG2 0.16 0.02 -0.30 -0.04 1.67 1.51 1vjzA1 ARG 87 HG3 -0.03 0.10 -0.03 -0.04 1.67 1.67 1vjzA1 ARG 87 HD2 -0.14 -0.16 -0.12 -0.04 3.22 2.76 1vjzA1 ARG 87 HD3 -0.01 -0.00 -0.14 -0.04 3.22 3.02 1vjzA1 ALA 88 H -0.05 0.71 0.26 -0.55 8.40 8.78 1vjzA1 ALA 88 HA -0.59 0.13 0.73 -0.75 4.34 3.86 1vjzA1 ALA 88 HB3 0.16 0.03 0.03 -0.04 1.41 1.59 1vjzA1 PRO 89 HA -0.25 -0.03 0.53 -0.51 4.44 4.18 1vjzA1 PRO 89 HB2 -0.16 0.10 0.17 -0.04 2.28 2.34 1vjzA1 PRO 89 HB3 -0.18 -0.03 0.11 -0.04 2.02 1.89 1vjzA1 PRO 89 HG2 -0.17 0.13 -0.03 -0.04 2.03 1.92 1vjzA1 PRO 89 HG3 -0.38 0.05 0.09 -0.04 2.03 1.76 1vjzA1 PRO 89 HD2 -0.19 0.13 0.17 -0.04 3.68 3.75 1vjzA1 PRO 89 HD3 -1.02 0.14 0.18 -0.04 3.65 2.91 1vjzA1 GLY 90 H -0.10 0.09 0.22 -0.55 8.43 8.10 1vjzA1 GLY 90 HA2 -0.07 0.13 0.28 -0.51 4.01 3.85 1vjzA1 GLY 90 HA3 -0.15 -0.03 0.36 -0.51 4.01 3.68 1vjzA1 TYR 91 H -0.09 0.59 -0.22 -0.55 8.29 8.02 1vjzA1 TYR 91 HA -0.05 0.10 0.63 -0.75 4.56 4.49 1vjzA1 TYR 91 HB2 -0.45 -0.05 -0.22 -0.04 3.06 2.30 1vjzA1 TYR 91 HB3 -0.24 -0.00 -0.08 -0.04 2.98 2.62 1vjzA1 TYR 91 HD2 0.18 -0.00 -0.06 -0.04 7.15 7.23 1vjzA1 TYR 91 HE2 0.27 0.19 -0.09 -0.04 6.85 7.18 1vjzA1 SER 92 H -0.53 0.33 0.20 -0.55 8.46 7.92 1vjzA1 SER 92 HA -0.36 0.28 0.41 -0.75 4.49 4.07 1vjzA1 SER 92 HB2 -0.11 -0.04 0.21 -0.04 3.95 3.97 1vjzA1 SER 92 HB3 -0.14 0.13 0.15 -0.04 3.93 4.03 1vjzA1 VAL 93 H -0.27 0.30 0.16 -0.55 8.24 7.89 1vjzA1 VAL 93 HA -0.07 0.11 0.75 -0.75 4.13 4.16 1vjzA1 VAL 93 HB 0.04 -0.04 0.08 -0.04 2.12 2.16 1vjzA1 VAL 93 HG13 0.27 0.02 0.05 -0.04 0.97 1.26 1vjzA1 VAL 93 HG23 -0.01 -0.00 -0.10 -0.04 0.95 0.80 1vjzA1 ASN 94 H -0.05 0.08 -0.09 -0.55 8.53 7.92 1vjzA1 ASN 94 HA 0.09 0.07 0.55 -0.75 4.76 4.72 1vjzA1 ASN 94 HB2 0.14 0.08 0.09 -0.04 2.88 3.14 1vjzA1 ASN 94 HB3 -0.03 0.00 0.12 -0.04 2.79 2.84 1vjzA1 ASN 94 HD21 -0.12 -0.04 -0.01 -0.04 7.03 6.81 1vjzA1 ASN 94 HD22 -0.59 0.16 0.00 -0.04 7.74 7.26 1vjzA1 LYS 95 H 0.06 0.17 0.17 -0.55 8.42 8.27 1vjzA1 LYS 95 HA 0.00 0.23 0.50 -0.75 4.32 4.31 1vjzA1 LYS 95 HB2 0.07 -0.01 0.08 -0.04 1.87 1.97 1vjzA1 LYS 95 HB3 0.04 -0.02 0.10 -0.04 1.79 1.86 1vjzA1 LYS 95 HG2 0.06 0.11 0.05 -0.04 1.46 1.64 1vjzA1 LYS 95 HG3 0.05 -0.03 0.02 -0.04 1.46 1.46 1vjzA1 LYS 95 HD2 0.03 -0.06 -0.03 -0.04 1.69 1.59 1vjzA1 LYS 95 HD3 0.01 0.06 -0.21 -0.04 1.68 1.50 1vjzA1 LYS 95 HE2 0.03 0.20 -0.03 -0.04 2.99 3.15 1vjzA1 LYS 95 HE3 0.05 -0.08 0.00 -0.04 2.99 2.92 1vjzA1 GLU 96 H -0.00 0.03 -0.41 -0.55 8.60 7.67 1vjzA1 GLU 96 HA 0.01 0.06 0.20 -0.75 4.29 3.81 1vjzA1 GLU 96 HB2 -0.02 0.00 0.07 -0.04 2.09 2.10 1vjzA1 GLU 96 HB3 -0.00 -0.02 0.06 -0.04 1.99 1.98 1vjzA1 GLU 96 HG2 -0.07 0.02 -0.03 -0.04 2.34 2.23 1vjzA1 GLU 96 HG3 -0.07 0.06 -0.22 -0.04 2.34 2.08 1vjzA1 VAL 97 H -0.04 0.29 -0.36 -0.55 8.24 7.58 1vjzA1 VAL 97 HA -0.03 0.12 0.66 -0.75 4.13 4.12 1vjzA1 VAL 97 HB -0.07 -0.07 -0.07 -0.04 2.12 1.87 1vjzA1 VAL 97 HG13 -0.06 -0.01 -0.21 -0.04 0.97 0.64 1vjzA1 VAL 97 HG23 -0.06 -0.01 -0.16 -0.04 0.95 0.67 1vjzA1 GLU 98 H -0.02 0.13 0.06 -0.55 8.60 8.23 1vjzA1 GLU 98 HA -0.02 0.15 0.72 -0.75 4.29 4.39 1vjzA1 GLU 98 HB2 -0.01 -0.06 0.09 -0.04 2.09 2.07 1vjzA1 GLU 98 HB3 -0.00 0.10 -0.11 -0.04 1.99 1.94 1vjzA1 GLU 98 HG2 -0.00 0.02 -0.06 -0.04 2.34 2.25 1vjzA1 GLU 98 HG3 0.01 -0.02 -0.01 -0.04 2.34 2.27 1vjzA1 GLU 99 H -0.02 0.22 0.13 -0.55 8.60 8.38 1vjzA1 GLU 99 HA -0.02 -0.00 0.62 -0.75 4.29 4.13 1vjzA1 GLU 99 HB2 -0.01 0.09 0.11 -0.04 2.09 2.24 1vjzA1 GLU 99 HB3 -0.02 -0.00 0.08 -0.04 1.99 2.00 1vjzA1 GLU 99 HG2 -0.06 0.10 -0.05 -0.04 2.34 2.30 1vjzA1 GLU 99 HG3 -0.06 -0.05 -0.22 -0.04 2.34 1.97 1vjzA1 LYS 100 H -0.01 0.13 0.21 -0.55 8.42 8.19 1vjzA1 LYS 100 HA 0.00 0.15 0.60 -0.75 4.32 4.32 1vjzA1 LYS 100 HB2 -0.01 -0.01 0.15 -0.04 1.87 1.96 1vjzA1 LYS 100 HB3 -0.00 -0.01 0.07 -0.04 1.79 1.80 1vjzA1 LYS 100 HG2 -0.00 -0.00 0.04 -0.04 1.46 1.46 1vjzA1 LYS 100 HG3 -0.01 0.06 -0.04 -0.04 1.46 1.43 1vjzA1 LYS 100 HD2 -0.01 0.01 0.03 -0.04 1.69 1.68 1vjzA1 LYS 100 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.64 1vjzA1 LYS 100 HE2 -0.00 -0.00 0.00 -0.04 2.99 2.95 1vjzA1 LYS 100 HE3 -0.01 0.02 0.01 -0.04 2.99 2.97 1vjzA1 THR 101 H -0.02 -0.02 -0.04 -0.55 8.28 7.65 1vjzA1 THR 101 HA 0.00 0.27 0.98 -0.75 4.39 4.89 1vjzA1 THR 101 HB -0.02 -0.06 0.05 -0.04 4.32 4.24 1vjzA1 THR 101 HG23 -0.01 0.01 -0.09 -0.04 1.22 1.09 1vjzA1 ASN 102 H 0.00 0.13 0.13 -0.55 8.53 8.25 1vjzA1 ASN 102 HA 0.03 0.40 1.10 -0.75 4.76 5.53 1vjzA1 ASN 102 HB2 0.08 0.10 0.04 -0.04 2.88 3.06 1vjzA1 ASN 102 HB3 0.06 -0.05 0.22 -0.04 2.79 2.98 1vjzA1 ASN 102 HD21 0.20 0.47 0.05 -0.04 7.03 7.72 1vjzA1 ASN 102 HD22 0.11 0.00 0.07 -0.04 7.74 7.89 1vjzA1 LEU 103 H -0.19 0.72 0.20 -0.55 8.37 8.55 1vjzA1 LEU 103 HA -0.28 -0.05 0.25 -0.75 4.35 3.51 1vjzA1 LEU 103 HB2 -0.46 0.06 -0.10 -0.04 1.64 1.11 1vjzA1 LEU 103 HB3 -1.14 0.00 -0.09 -0.04 1.64 0.37 1vjzA1 LEU 103 HG -1.25 -0.01 -0.33 -0.04 1.64 0.01 1vjzA1 LEU 103 HD13 -0.50 0.04 -0.13 -0.04 0.93 0.30 1vjzA1 LEU 103 HD23 -1.23 0.01 -0.16 -0.04 0.89 -0.54 1vjzA1 TRP 104 H -0.27 0.10 -0.36 -0.55 7.97 6.88 1vjzA1 TRP 104 HA -0.10 0.10 0.21 -0.75 4.62 4.07 1vjzA1 TRP 104 HB2 -0.04 0.27 0.03 -0.04 3.23 3.44 1vjzA1 TRP 104 HB3 -0.06 -0.02 0.03 -0.04 3.23 3.14 1vjzA1 TRP 104 HD1 -0.05 0.02 0.02 -0.04 7.22 7.16 1vjzA1 TRP 104 HE1 -1.09 0.02 -0.01 -0.04 10.20 9.07 1vjzA1 TRP 104 HE3 -0.12 0.05 -0.20 -0.04 7.59 7.28 1vjzA1 TRP 104 HZ2 -0.74 0.04 -0.12 -0.04 7.44 6.58 1vjzA1 TRP 104 HZ3 -0.23 0.03 -0.05 -0.04 7.13 6.84 1vjzA1 TRP 104 HH2 -0.10 0.03 -0.12 -0.04 7.19 6.96 1vjzA1 LYS 105 H 0.04 0.32 -0.27 -0.55 8.42 7.96 1vjzA1 LYS 105 HA 0.08 0.21 0.94 -0.75 4.32 4.79 1vjzA1 LYS 105 HB2 0.06 -0.04 0.06 -0.04 1.87 1.91 1vjzA1 LYS 105 HB3 0.05 -0.07 0.05 -0.04 1.79 1.78 1vjzA1 LYS 105 HG2 0.15 0.07 -0.23 -0.04 1.46 1.41 1vjzA1 LYS 105 HG3 0.08 0.01 -0.03 -0.04 1.46 1.49 1vjzA1 LYS 105 HD2 0.06 -0.09 -0.01 -0.04 1.69 1.60 1vjzA1 LYS 105 HD3 0.09 0.06 -0.08 -0.04 1.68 1.70 1vjzA1 LYS 105 HE2 0.08 0.03 -0.42 -0.04 2.99 2.64 1vjzA1 LYS 105 HE3 0.06 0.04 -0.22 -0.04 2.99 2.82 1vjzA1 ASP 106 H -0.02 0.39 0.06 -0.55 8.40 8.29 1vjzA1 ASP 106 HA 0.01 0.09 0.39 -0.75 4.63 4.37 1vjzA1 ASP 106 HB2 -0.00 0.00 0.11 -0.04 2.71 2.78 1vjzA1 ASP 106 HB3 -0.04 -0.03 0.04 -0.04 2.70 2.63 1vjzA1 GLU 107 H 0.02 0.23 0.25 -0.55 8.60 8.55 1vjzA1 GLU 107 HA 0.04 0.14 0.32 -0.75 4.29 4.03 1vjzA1 GLU 107 HB2 0.04 0.10 0.15 -0.04 2.09 2.34 1vjzA1 GLU 107 HB3 0.04 -0.07 0.16 -0.04 1.99 2.08 1vjzA1 THR 108 H 0.04 0.06 -0.17 -0.55 8.28 7.67 1vjzA1 THR 108 HA 0.14 0.12 0.45 -0.75 4.39 4.34 1vjzA1 THR 108 HB 0.04 -0.04 0.04 -0.04 4.32 4.32 1vjzA1 THR 108 HG23 0.17 0.02 -0.05 -0.04 1.22 1.32 1vjzA1 ALA 109 H -0.02 0.06 -0.22 -0.55 8.40 7.67 1vjzA1 ALA 109 HA -0.11 0.01 0.35 -0.75 4.34 3.84 1vjzA1 ALA 109 HB3 -0.11 0.07 -0.11 -0.04 1.41 1.22 1vjzA1 GLN 110 H -0.02 0.48 -0.23 -0.55 8.47 8.15 1vjzA1 GLN 110 HA 0.02 0.06 0.44 -0.75 4.36 4.12 1vjzA1 GLN 110 HB2 0.03 0.06 0.08 -0.04 2.15 2.29 1vjzA1 GLN 110 HB3 0.07 -0.03 -0.04 -0.04 2.02 1.98 1vjzA1 GLN 110 HG2 -0.12 -0.04 -0.01 -0.04 2.40 2.19 1vjzA1 GLN 110 HG3 -0.10 0.13 0.02 -0.04 2.39 2.39 1vjzA1 GLN 110 HE21 0.05 0.01 -0.20 -0.04 6.97 6.78 1vjzA1 GLN 110 HE22 -0.02 0.27 -0.17 -0.04 7.69 7.73 1vjzA1 GLU 111 H 0.10 0.46 -0.08 -0.55 8.60 8.53 1vjzA1 GLU 111 HA 0.18 0.04 0.44 -0.75 4.29 4.20 1vjzA1 GLU 111 HB2 0.33 0.05 0.16 -0.04 2.09 2.59 1vjzA1 GLU 111 HB3 0.35 -0.03 -0.03 -0.04 1.99 2.24 1vjzA1 GLU 111 HG2 0.13 -0.01 0.03 -0.04 2.34 2.45 1vjzA1 GLU 111 HG3 0.12 0.15 0.08 -0.04 2.34 2.65 1vjzA1 ALA 112 H -0.10 0.58 -0.14 -0.55 8.40 8.19 1vjzA1 ALA 112 HA -0.40 -0.00 0.44 -0.75 4.34 3.63 1vjzA1 ALA 112 HB3 -0.58 0.05 0.02 -0.04 1.41 0.86 1vjzA1 PHE 113 H 0.15 0.69 -0.04 -0.55 8.34 8.60 1vjzA1 PHE 113 HA 0.03 -0.02 0.54 -0.75 4.62 4.41 1vjzA1 PHE 113 HB2 -0.09 0.08 0.14 -0.04 3.15 3.24 1vjzA1 PHE 113 HB3 0.01 0.12 0.22 -0.04 3.06 3.37 1vjzA1 PHE 113 HD2 0.03 -0.02 -0.02 -0.04 7.28 7.22 1vjzA1 PHE 113 HE2 0.19 0.05 -0.05 -0.04 7.38 7.52 1vjzA1 PHE 113 HZ 0.26 -0.05 -0.24 -0.04 7.32 7.24 1vjzA1 ILE 114 H 0.27 0.58 -0.09 -0.55 8.25 8.47 1vjzA1 ILE 114 HA 0.13 0.02 0.50 -0.75 4.18 4.08 1vjzA1 ILE 114 HB 0.20 0.09 0.16 -0.04 1.89 2.30 1vjzA1 ILE 114 HG12 0.22 -0.04 -0.03 -0.04 1.49 1.60 1vjzA1 ILE 114 HG13 0.33 0.08 0.07 -0.04 1.21 1.64 1vjzA1 ILE 114 HG23 0.14 -0.01 -0.05 -0.04 0.93 0.97 1vjzA1 ILE 114 HD13 0.15 -0.02 -0.10 -0.04 0.88 0.88 1vjzA1 HIS 115 H 0.28 0.51 -0.19 -0.55 8.41 8.47 1vjzA1 HIS 115 HA 0.10 -0.02 0.42 -0.75 4.63 4.38 1vjzA1 HIS 115 HB2 0.28 -0.01 0.13 -0.04 3.26 3.62 1vjzA1 HIS 115 HB3 0.13 0.15 0.27 -0.04 3.20 3.70 1vjzA1 HIS 115 HD2 -0.27 0.07 -0.05 -0.04 6.97 6.68 1vjzA1 HIS 115 HE1 0.03 -0.05 0.01 -0.04 7.75 7.70 1vjzA1 HIS 116 H 0.19 0.60 -0.11 -0.55 8.41 8.55 1vjzA1 HIS 116 HA -0.08 0.02 0.57 -0.75 4.63 4.38 1vjzA1 HIS 116 HB2 -0.16 0.12 0.23 -0.04 3.26 3.40 1vjzA1 HIS 116 HB3 -0.09 -0.06 0.03 -0.04 3.20 3.04 1vjzA1 HIS 116 HD2 0.01 0.19 -0.00 -0.04 6.97 7.13 1vjzA1 HIS 116 HE1 0.20 0.10 -0.04 -0.04 7.75 7.97 1vjzA1 TRP 117 H -0.02 0.58 -0.03 -0.55 7.97 7.95 1vjzA1 TRP 117 HA -0.14 -0.00 0.37 -0.75 4.62 4.09 1vjzA1 TRP 117 HB2 -0.22 0.08 0.17 -0.04 3.23 3.22 1vjzA1 TRP 117 HB3 -0.09 -0.01 0.02 -0.04 3.23 3.11 1vjzA1 TRP 117 HD1 -1.41 0.01 -0.02 -0.04 7.22 5.76 1vjzA1 TRP 117 HE1 -0.13 0.44 0.18 -0.04 10.20 10.65 1vjzA1 TRP 117 HE3 -0.47 -0.06 0.04 -0.04 7.59 7.06 1vjzA1 TRP 117 HZ2 0.13 0.07 -0.08 -0.04 7.44 7.52 1vjzA1 TRP 117 HZ3 -1.45 0.02 -0.10 -0.04 7.13 5.56 1vjzA1 TRP 117 HH2 -0.01 0.13 -0.17 -0.04 7.19 7.10 1vjzA1 SER 118 H 0.09 0.54 -0.33 -0.55 8.46 8.22 1vjzA1 SER 118 HA 0.09 0.04 0.33 -0.75 4.49 4.20 1vjzA1 SER 118 HB2 0.09 0.00 0.05 -0.04 3.95 4.04 1vjzA1 SER 118 HB3 0.01 0.00 0.13 -0.04 3.93 4.04 1vjzA1 PHE 119 H -0.03 0.51 -0.08 -0.55 8.34 8.19 1vjzA1 PHE 119 HA -0.23 -0.01 0.43 -0.75 4.62 4.06 1vjzA1 PHE 119 HB2 -0.38 -0.01 0.14 -0.04 3.15 2.86 1vjzA1 PHE 119 HB3 -0.38 0.18 0.22 -0.04 3.06 3.04 1vjzA1 PHE 119 HD2 -0.54 0.04 -0.07 -0.04 7.28 6.66 1vjzA1 PHE 119 HE2 -1.20 -0.03 -0.04 -0.04 7.38 6.07 1vjzA1 PHE 119 HZ -0.37 -0.03 -0.00 -0.04 7.32 6.87 1vjzA1 ILE 120 H -0.11 0.50 -0.22 -0.55 8.25 7.87 1vjzA1 ILE 120 HA -0.56 -0.02 0.37 -0.75 4.18 3.21 1vjzA1 ILE 120 HB -0.19 0.10 0.10 -0.04 1.89 1.86 1vjzA1 ILE 120 HG12 -0.48 -0.07 -0.03 -0.04 1.49 0.86 1vjzA1 ILE 120 HG13 -0.27 0.15 0.04 -0.04 1.21 1.09 1vjzA1 ILE 120 HG23 -0.20 -0.01 -0.16 -0.04 0.93 0.52 1vjzA1 ILE 120 HD13 -0.75 -0.02 -0.13 -0.04 0.88 -0.06 1vjzA1 ALA 121 H 0.06 0.68 -0.07 -0.55 8.40 8.54 1vjzA1 ALA 121 HA 0.49 0.01 0.40 -0.75 4.34 4.48 1vjzA1 ALA 121 HB3 0.22 0.03 0.14 -0.04 1.41 1.76 1vjzA1 ARG 122 H -0.14 0.58 -0.20 -0.55 8.46 8.16 1vjzA1 ARG 122 HA -0.09 0.04 0.42 -0.75 4.34 3.95 1vjzA1 ARG 122 HB2 -0.30 0.09 0.16 -0.04 1.90 1.82 1vjzA1 ARG 122 HB3 -0.19 -0.08 0.03 -0.04 1.80 1.51 1vjzA1 ARG 122 HG2 -0.06 -0.03 0.03 -0.04 1.67 1.58 1vjzA1 ARG 122 HG3 -0.07 0.22 0.06 -0.04 1.67 1.85 1vjzA1 ARG 122 HD2 -0.08 -0.05 0.00 -0.04 3.22 3.05 1vjzA1 ARG 122 HD3 -0.03 -0.04 -0.01 -0.04 3.22 3.09 1vjzA1 ARG 123 H -0.54 0.40 -0.21 -0.55 8.46 7.56 1vjzA1 ARG 123 HA -0.50 -0.01 0.38 -0.75 4.34 3.46 1vjzA1 ARG 123 HB2 -1.21 0.01 0.11 -0.04 1.90 0.76 1vjzA1 ARG 123 HB3 -1.22 0.09 0.11 -0.04 1.80 0.73 1vjzA1 ARG 123 HG2 -1.06 0.02 -0.13 -0.04 1.67 0.46 1vjzA1 ARG 123 HG3 -0.59 -0.06 0.04 -0.04 1.67 1.03 1vjzA1 ARG 123 HD2 -0.72 -0.03 -0.02 -0.04 3.22 2.40 1vjzA1 ARG 123 HD3 -0.81 0.01 -0.05 -0.04 3.22 2.33 1vjzA1 TYR 124 H -0.15 0.45 -0.24 -0.55 8.29 7.80 1vjzA1 TYR 124 HA -0.03 0.14 0.71 -0.75 4.56 4.62 1vjzA1 TYR 124 HB2 0.24 0.10 0.01 -0.04 3.06 3.37 1vjzA1 TYR 124 HB3 0.10 -0.05 0.09 -0.04 2.98 3.07 1vjzA1 TYR 124 HD2 0.00 0.07 -0.06 -0.04 7.15 7.12 1vjzA1 TYR 124 HE2 -0.03 -0.06 -0.07 -0.04 6.85 6.65 1vjzA1 LYS 125 H -0.01 0.24 -0.37 -0.55 8.42 7.72 1vjzA1 LYS 125 HA 0.04 -0.04 0.39 -0.75 4.32 3.96 1vjzA1 LYS 125 HB2 -0.01 0.18 0.14 -0.04 1.87 2.15 1vjzA1 LYS 125 HB3 -0.03 0.02 0.08 -0.04 1.79 1.82 1vjzA1 LYS 125 HG2 -0.00 -0.09 -0.14 -0.04 1.46 1.19 1vjzA1 LYS 125 HG3 0.01 -0.00 0.03 -0.04 1.46 1.46 1vjzA1 LYS 125 HD2 -0.02 0.03 0.03 -0.04 1.69 1.68 1vjzA1 LYS 125 HD3 -0.03 -0.06 0.02 -0.04 1.68 1.58 1vjzA1 LYS 125 HE2 -0.01 -0.12 0.02 -0.04 2.99 2.84 1vjzA1 LYS 125 HE3 -0.00 -0.02 0.08 -0.04 2.99 3.00 1vjzA1 GLY 126 H 0.02 0.10 0.14 -0.55 8.43 8.14 1vjzA1 GLY 126 HA2 0.01 -0.08 0.31 -0.51 4.01 3.74 1vjzA1 GLY 126 HA3 0.01 0.13 0.53 -0.51 4.01 4.17 1vjzA1 ILE 127 H 0.06 0.67 -0.29 -0.55 8.25 8.14 1vjzA1 ILE 127 HA 0.05 0.03 0.82 -0.75 4.18 4.32 1vjzA1 ILE 127 HB 0.07 0.11 0.14 -0.04 1.89 2.17 1vjzA1 ILE 127 HG12 0.03 -0.05 -0.02 -0.04 1.49 1.41 1vjzA1 ILE 127 HG13 0.10 0.13 -0.13 -0.04 1.21 1.27 1vjzA1 ILE 127 HG23 0.00 0.01 -0.08 -0.04 0.93 0.82 1vjzA1 ILE 127 HD13 0.11 -0.02 -0.02 -0.04 0.88 0.91 1vjzA1 SER 128 H 0.13 0.12 0.06 -0.55 8.46 8.23 1vjzA1 SER 128 HA 0.03 0.06 0.25 -0.75 4.49 4.07 1vjzA1 SER 128 HB2 0.01 0.00 0.14 -0.04 3.95 4.06 1vjzA1 SER 128 HB3 0.07 0.00 0.12 -0.04 3.93 4.08 1vjzA1 SER 129 H 0.01 0.15 0.19 -0.55 8.46 8.26 1vjzA1 SER 129 HA 0.03 0.46 0.65 -0.75 4.49 4.88 1vjzA1 SER 129 HB2 0.01 -0.03 0.16 -0.04 3.95 4.05 1vjzA1 SER 129 HB3 0.06 0.03 0.14 -0.04 3.93 4.13 1vjzA1 THR 130 H -0.03 -0.05 -0.30 -0.55 8.28 7.36 1vjzA1 THR 130 HA 0.09 0.16 0.53 -0.75 4.39 4.42 1vjzA1 THR 130 HB -0.12 0.00 0.04 -0.04 4.32 4.19 1vjzA1 THR 130 HG23 -0.05 -0.04 0.01 -0.04 1.22 1.10 1vjzA1 HIS 131 H -0.02 0.29 -0.34 -0.55 8.41 7.80 1vjzA1 HIS 131 HA -0.02 0.20 0.70 -0.75 4.63 4.75 1vjzA1 HIS 131 HB2 -0.06 0.10 0.02 -0.04 3.26 3.28 1vjzA1 HIS 131 HB3 -0.10 -0.01 0.01 -0.04 3.20 3.06 1vjzA1 HIS 131 HD2 -0.01 0.10 -0.13 -0.04 6.97 6.88 1vjzA1 HIS 131 HE1 -0.00 -0.04 -0.00 -0.04 7.75 7.66 1vjzA1 LEU 132 H -0.00 0.23 -0.03 -0.55 8.37 8.02 1vjzA1 LEU 132 HA -0.41 0.38 1.03 -0.75 4.35 4.60 1vjzA1 LEU 132 HB2 -0.12 -0.05 -0.23 -0.04 1.64 1.19 1vjzA1 LEU 132 HB3 -0.05 0.08 -0.02 -0.04 1.64 1.60 1vjzA1 LEU 132 HG 0.01 0.00 -0.33 -0.04 1.64 1.28 1vjzA1 LEU 132 HD13 -0.07 0.02 0.02 -0.04 0.93 0.87 1vjzA1 LEU 132 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.76 1vjzA1 SER 133 H -0.06 0.56 0.42 -0.55 8.46 8.84 1vjzA1 SER 133 HA -0.08 0.25 0.90 -0.75 4.49 4.80 1vjzA1 SER 133 HB2 0.20 -0.00 -0.10 -0.04 3.95 4.01 1vjzA1 SER 133 HB3 0.33 0.07 -0.15 -0.04 3.93 4.14 1vjzA1 PHE 134 H 0.07 0.58 0.32 -0.55 8.34 8.76 1vjzA1 PHE 134 HA 0.18 0.24 1.02 -0.75 4.62 5.30 1vjzA1 PHE 134 HB2 -0.27 0.00 0.12 -0.04 3.15 2.96 1vjzA1 PHE 134 HB3 -0.87 -0.03 -0.10 -0.04 3.06 2.01 1vjzA1 PHE 134 HD2 0.03 0.07 -0.28 -0.04 7.28 7.06 1vjzA1 PHE 134 HE2 0.15 -0.01 -0.12 -0.04 7.38 7.36 1vjzA1 PHE 134 HZ 0.23 0.06 -0.21 -0.04 7.32 7.36 1vjzA1 ASN 135 H 0.40 0.82 0.23 -0.55 8.53 9.43 1vjzA1 ASN 135 HA 0.20 0.29 0.90 -0.75 4.76 5.40 1vjzA1 ASN 135 HB2 0.32 0.01 -0.18 -0.04 2.88 2.98 1vjzA1 ASN 135 HB3 0.37 -0.00 -0.07 -0.04 2.79 3.05 1vjzA1 ASN 135 HD21 0.28 -0.11 -0.18 -0.04 7.03 6.97 1vjzA1 ASN 135 HD22 0.25 0.45 -0.06 -0.04 7.74 8.34 1vjzA1 LEU 136 H 0.09 0.38 0.21 -0.55 8.37 8.50 1vjzA1 LEU 136 HA -0.27 0.03 0.08 -0.75 4.35 3.44 1vjzA1 LEU 136 HB2 0.17 -0.03 0.14 -0.04 1.64 1.88 1vjzA1 LEU 136 HB3 0.12 -0.02 0.01 -0.04 1.64 1.71 1vjzA1 LEU 136 HG -0.13 0.11 0.07 -0.04 1.64 1.64 1vjzA1 LEU 136 HD13 -0.03 -0.01 -0.00 -0.04 0.93 0.84 1vjzA1 LEU 136 HD23 -1.10 -0.01 -0.11 -0.04 0.89 -0.37 1vjzA1 ILE 137 H 0.35 0.14 -0.01 -0.55 8.25 8.17 1vjzA1 ILE 137 HA 0.49 0.28 0.74 -0.75 4.18 4.94 1vjzA1 ILE 137 HB 0.45 0.06 -0.26 -0.04 1.89 2.10 1vjzA1 ILE 137 HG12 0.12 -0.09 -0.18 -0.04 1.49 1.30 1vjzA1 ILE 137 HG13 0.41 0.14 -0.33 -0.04 1.21 1.40 1vjzA1 ILE 137 HG23 0.39 -0.03 -0.15 -0.04 0.93 1.10 1vjzA1 ILE 137 HD13 0.33 0.06 -0.04 -0.04 0.88 1.18 1vjzA1 ASN 138 H 0.32 0.56 0.18 -0.55 8.53 9.04 1vjzA1 ASN 138 HA 0.29 0.02 0.39 -0.75 4.76 4.72 1vjzA1 ASN 138 HB2 0.30 -0.03 -0.07 -0.04 2.88 3.05 1vjzA1 ASN 138 HB3 0.01 0.05 0.24 -0.04 2.79 3.04 1vjzA1 ASN 138 HD21 0.06 -0.01 -0.13 -0.04 7.03 6.90 1vjzA1 ASN 138 HD22 -0.26 -0.06 -0.07 -0.04 7.74 7.31 1vjzA1 GLU 139 H 0.24 0.13 0.12 -0.55 8.60 8.54 1vjzA1 GLU 139 HA 0.18 0.07 0.23 -0.75 4.29 4.01 1vjzA1 GLU 139 HB2 0.25 -0.01 -0.33 -0.04 2.09 1.96 1vjzA1 GLU 139 HB3 0.40 -0.05 -0.02 -0.04 1.99 2.28 1vjzA1 GLU 139 HG2 0.23 0.19 -0.36 -0.04 2.34 2.36 1vjzA1 GLU 139 HG3 0.21 -0.06 -0.14 -0.04 2.34 2.32 1vjzA1 PRO 140 HA -0.21 0.10 0.47 -0.51 4.44 4.28 1vjzA1 PRO 140 HB2 -0.47 -0.02 -0.09 -0.04 2.28 1.65 1vjzA1 PRO 140 HB3 -0.73 -0.00 -0.00 -0.04 2.02 1.24 1vjzA1 PRO 140 HG2 0.02 0.10 -0.09 -0.04 2.03 2.01 1vjzA1 PRO 140 HG3 0.27 0.03 -0.12 -0.04 2.03 2.17 1vjzA1 PRO 140 HD2 0.03 0.30 0.05 -0.04 3.68 4.01 1vjzA1 PRO 140 HD3 0.20 0.10 -0.12 -0.04 3.65 3.80 1vjzA1 PRO 141 HA -1.26 0.07 0.28 -0.51 4.44 3.02 1vjzA1 PRO 141 HB2 -0.10 0.07 0.13 -0.04 2.28 2.34 1vjzA1 PRO 141 HB3 0.09 0.05 0.11 -0.04 2.02 2.22 1vjzA1 PRO 141 HG2 -0.42 0.05 -0.17 -0.04 2.03 1.46 1vjzA1 PRO 141 HG3 -0.11 0.02 0.02 -0.04 2.03 1.93 1vjzA1 PRO 141 HD2 -0.90 0.08 0.09 -0.04 3.68 2.91 1vjzA1 PRO 141 HD3 -0.20 0.17 0.17 -0.04 3.65 3.76 1vjzA1 PHE 142 H -0.14 0.13 0.13 -0.55 8.34 7.91 1vjzA1 PHE 142 HA -0.24 0.04 0.74 -0.75 4.62 4.40 1vjzA1 PHE 142 HB2 -0.12 -0.02 0.10 -0.04 3.15 3.07 1vjzA1 PHE 142 HB3 -0.12 0.11 0.06 -0.04 3.06 3.07 1vjzA1 PHE 142 HD2 -0.06 -0.00 0.04 -0.04 7.28 7.22 1vjzA1 PHE 142 HE2 0.09 0.03 -0.05 -0.04 7.38 7.41 1vjzA1 PHE 142 HZ 0.04 0.06 -0.02 -0.04 7.32 7.36 1vjzA1 PRO 143 HA -0.17 0.08 0.36 -0.51 4.44 4.20 1vjzA1 PRO 143 HB2 -0.06 0.02 0.03 -0.04 2.28 2.24 1vjzA1 PRO 143 HB3 -0.11 -0.14 0.01 -0.04 2.02 1.74 1vjzA1 PRO 143 HG2 -0.10 0.04 0.08 -0.04 2.03 2.01 1vjzA1 PRO 143 HG3 -0.20 0.07 0.03 -0.04 2.03 1.89 1vjzA1 PRO 143 HD2 0.03 0.10 0.20 -0.04 3.68 3.97 1vjzA1 PRO 143 HD3 -0.20 0.12 0.24 -0.04 3.65 3.76 1vjzA1 ASP 144 H -0.08 0.32 0.00 -0.55 8.40 8.09 1vjzA1 ASP 144 HA -0.02 0.13 0.49 -0.75 4.63 4.48 1vjzA1 ASP 144 HB2 -0.01 0.18 -0.07 -0.04 2.71 2.78 1vjzA1 ASP 144 HB3 -0.01 -0.03 0.14 -0.04 2.70 2.75 1vjzA1 PRO 145 HA -0.01 0.17 0.37 -0.51 4.44 4.45 1vjzA1 PRO 145 HB2 0.00 0.08 -0.06 -0.04 2.28 2.26 1vjzA1 PRO 145 HB3 -0.01 0.01 0.12 -0.04 2.02 2.10 1vjzA1 PRO 145 HG2 -0.01 0.03 0.06 -0.04 2.03 2.07 1vjzA1 PRO 145 HG3 -0.01 0.07 0.07 -0.04 2.03 2.12 1vjzA1 PRO 145 HD2 -0.02 0.16 0.18 -0.04 3.68 3.96 1vjzA1 PRO 145 HD3 -0.03 0.09 0.09 -0.04 3.65 3.77 1vjzA1 GLN 146 H 0.00 0.00 -0.58 -0.55 8.47 7.35 1vjzA1 GLN 146 HA 0.02 0.09 0.45 -0.75 4.36 4.16 1vjzA1 GLN 146 HB2 0.02 -0.03 0.01 -0.04 2.15 2.11 1vjzA1 GLN 146 HB3 0.03 0.03 0.01 -0.04 2.02 2.04 1vjzA1 GLN 146 HG2 0.02 0.02 0.02 -0.04 2.40 2.42 1vjzA1 GLN 146 HG3 0.01 -0.03 -0.03 -0.04 2.39 2.30 1vjzA1 GLN 146 HE21 0.00 0.01 -0.00 -0.04 6.97 6.94 1vjzA1 GLN 146 HE22 0.01 0.00 -0.01 -0.04 7.69 7.65 1vjzA1 ILE 147 H 0.01 0.64 -0.11 -0.55 8.25 8.24 1vjzA1 ILE 147 HA 0.09 0.15 0.66 -0.75 4.18 4.33 1vjzA1 ILE 147 HB 0.02 0.07 0.11 -0.04 1.89 2.05 1vjzA1 ILE 147 HG12 0.09 0.01 -0.04 -0.04 1.49 1.52 1vjzA1 ILE 147 HG13 0.06 -0.00 -0.49 -0.04 1.21 0.73 1vjzA1 ILE 147 HG23 0.14 -0.01 0.05 -0.04 0.93 1.07 1vjzA1 ILE 147 HD13 0.05 -0.01 -0.04 -0.04 0.88 0.84 1vjzA1 SER 149 HA -0.07 -0.07 0.15 -0.75 4.49 3.75 1vjzA1 SER 149 HB2 -0.02 -0.02 0.12 -0.04 3.95 3.98 1vjzA1 SER 149 HB3 -0.01 0.11 0.10 -0.04 3.93 4.09 1vjzA1 VAL 150 H -0.07 0.15 0.11 -0.55 8.24 7.89 1vjzA1 VAL 150 HA -0.12 0.13 0.55 -0.75 4.13 3.94 1vjzA1 VAL 150 HB -0.05 -0.02 0.11 -0.04 2.12 2.13 1vjzA1 VAL 150 HG13 -0.05 0.02 -0.07 -0.04 0.97 0.83 1vjzA1 VAL 150 HG23 -0.10 0.02 0.09 -0.04 0.95 0.92 1vjzA1 GLU 151 H -0.01 0.07 -0.17 -0.55 8.60 7.94 1vjzA1 GLU 151 HA 0.02 0.10 0.47 -0.75 4.29 4.12 1vjzA1 GLU 151 HB2 0.00 -0.04 0.09 -0.04 2.09 2.10 1vjzA1 GLU 151 HB3 0.02 0.08 -0.04 -0.04 1.99 2.00 1vjzA1 GLU 151 HG2 0.01 0.01 0.02 -0.04 2.34 2.33 1vjzA1 GLU 151 HG3 0.01 0.03 0.01 -0.04 2.34 2.34 1vjzA1 ASP 152 H 0.02 0.12 -0.24 -0.55 8.40 7.75 1vjzA1 ASP 152 HA 0.08 0.04 0.48 -0.75 4.63 4.48 1vjzA1 ASP 152 HB2 0.04 0.17 0.23 -0.04 2.71 3.11 1vjzA1 ASP 152 HB3 0.20 0.20 0.12 -0.04 2.70 3.18 1vjzA1 HIS 153 H 0.03 0.43 -0.16 -0.55 8.41 8.17 1vjzA1 HIS 153 HA 0.17 0.05 0.44 -0.75 4.63 4.54 1vjzA1 HIS 153 HB2 -0.56 0.02 0.05 -0.04 3.26 2.74 1vjzA1 HIS 153 HB3 -0.19 0.06 0.18 -0.04 3.20 3.20 1vjzA1 HIS 153 HD2 -0.48 -0.01 -0.06 -0.04 6.97 6.37 1vjzA1 HIS 153 HE1 0.01 0.02 -0.09 -0.04 7.75 7.64 1vjzA1 ASN 154 H 0.11 0.60 -0.04 -0.55 8.53 8.65 1vjzA1 ASN 154 HA 0.03 0.02 0.23 -0.75 4.76 4.29 1vjzA1 ASN 154 HB2 0.05 -0.01 0.10 -0.04 2.88 2.98 1vjzA1 ASN 154 HB3 0.05 0.03 -0.04 -0.04 2.79 2.79 1vjzA1 ASN 154 HD21 0.01 -0.15 -0.08 -0.04 7.03 6.77 1vjzA1 ASN 154 HD22 0.02 0.03 -0.09 -0.04 7.74 7.66 1vjzA1 SER 155 H 0.05 0.58 -0.19 -0.55 8.46 8.34 1vjzA1 SER 155 HA 0.04 0.01 0.47 -0.75 4.49 4.25 1vjzA1 SER 155 HB2 0.04 0.00 0.04 -0.04 3.95 3.99 1vjzA1 SER 155 HB3 0.04 0.00 0.12 -0.04 3.93 4.04 1vjzA1 LEU 156 H 0.06 0.53 -0.16 -0.55 8.37 8.26 1vjzA1 LEU 156 HA 0.07 -0.01 0.41 -0.75 4.35 4.06 1vjzA1 LEU 156 HB2 0.07 0.07 0.10 -0.04 1.64 1.83 1vjzA1 LEU 156 HB3 0.10 0.11 0.13 -0.04 1.64 1.94 1vjzA1 LEU 156 HG -0.01 -0.02 -0.24 -0.04 1.64 1.32 1vjzA1 LEU 156 HD13 0.11 -0.02 0.02 -0.04 0.93 0.99 1vjzA1 LEU 156 HD23 -0.55 0.01 -0.12 -0.04 0.89 0.19 1vjzA1 ILE 157 H -0.06 0.63 -0.09 -0.55 8.25 8.19 1vjzA1 ILE 157 HA 0.08 0.01 0.38 -0.75 4.18 3.89 1vjzA1 ILE 157 HB -0.11 0.06 0.08 -0.04 1.89 1.89 1vjzA1 ILE 157 HG12 -0.38 0.12 0.03 -0.04 1.49 1.22 1vjzA1 ILE 157 HG13 -0.53 -0.02 -0.05 -0.04 1.21 0.56 1vjzA1 ILE 157 HG23 0.03 -0.00 -0.13 -0.04 0.93 0.78 1vjzA1 ILE 157 HD13 0.11 -0.01 -0.03 -0.04 0.88 0.91 1vjzA1 LYS 158 H 0.02 0.56 -0.19 -0.55 8.42 8.26 1vjzA1 LYS 158 HA 0.03 0.03 0.34 -0.75 4.32 3.97 1vjzA1 LYS 158 HB2 0.03 0.08 0.17 -0.04 1.87 2.12 1vjzA1 LYS 158 HB3 0.03 -0.06 0.02 -0.04 1.79 1.74 1vjzA1 LYS 158 HG2 0.03 -0.03 0.00 -0.04 1.46 1.41 1vjzA1 LYS 158 HG3 0.03 0.12 0.09 -0.04 1.46 1.66 1vjzA1 LYS 158 HD2 0.03 -0.02 -0.11 -0.04 1.69 1.55 1vjzA1 LYS 158 HD3 0.02 -0.05 -0.02 -0.04 1.68 1.59 1vjzA1 LYS 158 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 1vjzA1 LYS 158 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.94 1vjzA1 ARG 159 H 0.06 0.60 -0.11 -0.55 8.46 8.46 1vjzA1 ARG 159 HA 0.06 -0.00 0.44 -0.75 4.34 4.08 1vjzA1 ARG 159 HB2 0.09 0.14 0.16 -0.04 1.90 2.25 1vjzA1 ARG 159 HB3 0.09 -0.07 0.01 -0.04 1.80 1.78 1vjzA1 ARG 159 HG2 0.05 -0.06 0.03 -0.04 1.67 1.65 1vjzA1 ARG 159 HG3 0.06 0.24 0.09 -0.04 1.67 2.01 1vjzA1 ARG 159 HD2 0.07 -0.04 -0.02 -0.04 3.22 3.19 1vjzA1 ARG 159 HD3 0.05 -0.05 -0.02 -0.04 3.22 3.15 1vjzA1 THR 160 H 0.10 0.49 -0.32 -0.55 8.28 8.00 1vjzA1 THR 160 HA 0.12 -0.01 0.35 -0.75 4.39 4.10 1vjzA1 THR 160 HB 0.11 0.10 0.14 -0.04 4.32 4.62 1vjzA1 THR 160 HG23 -0.05 -0.02 -0.08 -0.04 1.22 1.03 1vjzA1 ILE 161 H 0.03 0.63 0.02 -0.55 8.25 8.39 1vjzA1 ILE 161 HA -0.00 0.03 0.49 -0.75 4.18 3.95 1vjzA1 ILE 161 HB 0.02 0.05 0.12 -0.04 1.89 2.05 1vjzA1 ILE 161 HG12 -0.02 -0.02 0.02 -0.04 1.49 1.43 1vjzA1 ILE 161 HG13 0.01 0.14 0.09 -0.04 1.21 1.41 1vjzA1 ILE 161 HG23 0.01 0.01 -0.12 -0.04 0.93 0.79 1vjzA1 ILE 161 HD13 0.02 -0.01 -0.08 -0.04 0.88 0.77 1vjzA1 THR 162 H 0.04 0.61 -0.22 -0.55 8.28 8.16 1vjzA1 THR 162 HA 0.03 0.01 0.32 -0.75 4.39 4.00 1vjzA1 THR 162 HB 0.05 0.13 0.16 -0.04 4.32 4.61 1vjzA1 THR 162 HG23 0.03 -0.03 -0.07 -0.04 1.22 1.11 1vjzA1 GLU 163 H 0.06 0.45 -0.27 -0.55 8.60 8.30 1vjzA1 GLU 163 HA 0.06 -0.01 0.36 -0.75 4.29 3.94 1vjzA1 GLU 163 HB2 0.09 0.12 0.17 -0.04 2.09 2.44 1vjzA1 GLU 163 HB3 0.09 -0.06 -0.00 -0.04 1.99 1.97 1vjzA1 GLU 163 HG2 0.08 0.21 0.09 -0.04 2.34 2.67 1vjzA1 GLU 163 HG3 0.10 -0.08 0.01 -0.04 2.34 2.33 1vjzA1 ILE 164 H 0.07 0.64 -0.02 -0.55 8.25 8.39 1vjzA1 ILE 164 HA 0.13 -0.02 0.36 -0.75 4.18 3.90 1vjzA1 ILE 164 HB 0.06 0.10 0.18 -0.04 1.89 2.18 1vjzA1 ILE 164 HG12 0.25 -0.00 -0.04 -0.04 1.49 1.65 1vjzA1 ILE 164 HG13 0.11 0.05 0.03 -0.04 1.21 1.36 1vjzA1 ILE 164 HG23 0.19 0.00 -0.10 -0.04 0.93 0.97 1vjzA1 ILE 164 HD13 -0.19 -0.03 -0.11 -0.04 0.88 0.51 1vjzA1 ARG 165 H 0.04 0.69 -0.26 -0.55 8.46 8.39 1vjzA1 ARG 165 HA 0.02 0.08 0.00 -0.75 4.34 3.69 1vjzA1 ARG 165 HB2 0.02 0.06 0.03 -0.04 1.90 1.97 1vjzA1 ARG 165 HB3 0.01 -0.07 0.03 -0.04 1.80 1.73 1vjzA1 ARG 165 HG2 -0.00 0.07 -0.08 -0.04 1.67 1.62 1vjzA1 ARG 165 HG3 0.01 -0.02 -0.01 -0.04 1.67 1.61 1vjzA1 ARG 165 HD2 0.01 -0.11 -0.06 -0.04 3.22 3.02 1vjzA1 ARG 165 HD3 0.00 0.02 0.01 -0.04 3.22 3.21 1vjzA1 LYS 166 H 0.04 0.40 -0.32 -0.55 8.42 7.99 1vjzA1 LYS 166 HA 0.02 -0.01 0.51 -0.75 4.32 4.09 1vjzA1 LYS 166 HB2 0.04 0.17 0.15 -0.04 1.87 2.19 1vjzA1 LYS 166 HB3 0.02 -0.09 0.00 -0.04 1.79 1.68 1vjzA1 LYS 166 HG2 0.02 -0.09 0.03 -0.04 1.46 1.38 1vjzA1 LYS 166 HG3 0.03 0.15 0.03 -0.04 1.46 1.63 1vjzA1 LYS 166 HD2 0.04 0.03 -0.02 -0.04 1.69 1.69 1vjzA1 LYS 166 HD3 0.03 -0.06 -0.01 -0.04 1.68 1.60 1vjzA1 LYS 166 HE2 0.03 -0.05 -0.03 -0.04 2.99 2.90 1vjzA1 LYS 166 HE3 0.03 0.01 -0.09 -0.04 2.99 2.91 1vjzA1 ILE 167 H 0.04 0.39 -0.28 -0.55 8.25 7.85 1vjzA1 ILE 167 HA 0.01 0.01 0.59 -0.75 4.18 4.05 1vjzA1 ILE 167 HB 0.06 0.21 0.17 -0.04 1.89 2.29 1vjzA1 ILE 167 HG12 0.01 -0.08 -0.01 -0.04 1.49 1.37 1vjzA1 ILE 167 HG13 0.03 -0.04 -0.04 -0.04 1.21 1.12 1vjzA1 ILE 167 HG23 0.01 -0.03 -0.21 -0.04 0.93 0.65 1vjzA1 ILE 167 HD13 0.04 0.01 0.01 -0.04 0.88 0.90 1vjzA1 ASP 168 H 0.03 0.50 -0.03 -0.55 8.40 8.36 1vjzA1 ASP 168 HA 0.01 0.12 0.84 -0.75 4.63 4.85 1vjzA1 ASP 168 HB2 0.04 0.07 -0.19 -0.04 2.71 2.58 1vjzA1 ASP 168 HB3 0.03 0.02 0.13 -0.04 2.70 2.84 1vjzA1 PRO 169 HA 0.00 0.12 0.37 -0.51 4.44 4.43 1vjzA1 PRO 169 HB2 -0.00 -0.05 -0.03 -0.04 2.28 2.16 1vjzA1 PRO 169 HB3 0.00 -0.01 0.09 -0.04 2.02 2.06 1vjzA1 PRO 169 HG2 0.00 -0.05 0.05 -0.04 2.03 1.99 1vjzA1 PRO 169 HG3 0.01 0.10 0.05 -0.04 2.03 2.15 1vjzA1 PRO 169 HD2 0.00 0.02 0.14 -0.04 3.68 3.80 1vjzA1 PRO 169 HD3 0.01 0.30 -0.27 -0.04 3.65 3.65 1vjzA1 GLU 170 H -0.01 0.04 -0.42 -0.55 8.60 7.66 1vjzA1 GLU 170 HA -0.01 0.19 0.55 -0.75 4.29 4.27 1vjzA1 GLU 170 HB2 -0.01 -0.02 -0.03 -0.04 2.09 1.98 1vjzA1 GLU 170 HB3 -0.01 -0.02 0.12 -0.04 1.99 2.04 1vjzA1 GLU 170 HG2 -0.01 -0.04 -0.05 -0.04 2.34 2.20 1vjzA1 GLU 170 HG3 -0.00 -0.03 -0.02 -0.04 2.34 2.25 1vjzA1 ARG 171 H -0.04 0.47 -0.21 -0.55 8.46 8.12 1vjzA1 ARG 171 HA -0.13 -0.03 0.44 -0.75 4.34 3.86 1vjzA1 ARG 171 HB2 -0.15 -0.06 0.08 -0.04 1.90 1.72 1vjzA1 ARG 171 HB3 -0.10 0.06 0.09 -0.04 1.80 1.80 1vjzA1 ARG 171 HG2 -0.76 -0.08 -0.07 -0.04 1.67 0.72 1vjzA1 ARG 171 HG3 -0.44 0.04 -0.30 -0.04 1.67 0.93 1vjzA1 ARG 171 HD2 -1.29 -0.08 -0.08 -0.04 3.22 1.72 1vjzA1 ARG 171 HD3 -0.39 -0.01 0.13 -0.04 3.22 2.91 1vjzA1 LEU 172 H -0.07 0.08 0.33 -0.55 8.37 8.16 1vjzA1 LEU 172 HA -0.01 0.29 0.76 -0.75 4.35 4.64 1vjzA1 LEU 172 HB2 0.04 -0.00 0.16 -0.04 1.64 1.79 1vjzA1 LEU 172 HB3 0.06 0.02 0.23 -0.04 1.64 1.91 1vjzA1 LEU 172 HG 0.19 -0.10 -0.36 -0.04 1.64 1.33 1vjzA1 LEU 172 HD13 0.04 0.01 -0.17 -0.04 0.93 0.77 1vjzA1 LEU 172 HD23 0.24 0.02 -0.11 -0.04 0.89 0.99 1vjzA1 ILE 173 H 0.03 0.49 0.37 -0.55 8.25 8.59 1vjzA1 ILE 173 HA 0.04 0.18 1.02 -0.75 4.18 4.67 1vjzA1 ILE 173 HB 0.01 0.07 0.15 -0.04 1.89 2.07 1vjzA1 ILE 173 HG12 -0.04 -0.05 -0.06 -0.04 1.49 1.30 1vjzA1 ILE 173 HG13 -0.07 0.09 -0.63 -0.04 1.21 0.56 1vjzA1 ILE 173 HG23 -0.02 -0.03 -0.06 -0.04 0.93 0.78 1vjzA1 ILE 173 HD13 -0.02 -0.02 -0.03 -0.04 0.88 0.77 1vjzA1 ILE 174 H 0.13 0.78 0.37 -0.55 8.25 8.98 1vjzA1 ILE 174 HA 0.18 0.28 0.97 -0.75 4.18 4.86 1vjzA1 ILE 174 HB 0.26 -0.12 -0.03 -0.04 1.89 1.96 1vjzA1 ILE 174 HG12 0.26 -0.00 -0.35 -0.04 1.49 1.35 1vjzA1 ILE 174 HG13 0.33 -0.01 -0.26 -0.04 1.21 1.23 1vjzA1 ILE 174 HG23 0.33 -0.02 -0.31 -0.04 0.93 0.90 1vjzA1 ILE 174 HD13 0.34 0.01 -0.43 -0.04 0.88 0.76 1vjzA1 ILE 175 H 0.19 0.88 0.40 -0.55 8.25 9.16 1vjzA1 ILE 175 HA 0.19 0.05 0.99 -0.75 4.18 4.66 1vjzA1 ILE 175 HB 0.16 0.03 0.12 -0.04 1.89 2.17 1vjzA1 ILE 175 HG12 0.11 -0.04 -0.09 -0.04 1.49 1.43 1vjzA1 ILE 175 HG13 0.11 -0.04 -0.53 -0.04 1.21 0.70 1vjzA1 ILE 175 HG23 0.22 0.01 -0.11 -0.04 0.93 1.00 1vjzA1 ILE 175 HD13 0.08 0.01 -0.09 -0.04 0.88 0.84 1vjzA1 ASP 176 H 0.25 0.15 0.16 -0.55 8.40 8.41 1vjzA1 ASP 176 HA 0.22 0.09 0.68 -0.75 4.63 4.86 1vjzA1 ASP 176 HB2 0.23 0.10 0.21 -0.04 2.71 3.21 1vjzA1 ASP 176 HB3 0.18 0.08 0.08 -0.04 2.70 3.00 1vjzA1 GLY 177 H 0.30 0.61 0.29 -0.55 8.43 9.09 1vjzA1 GLY 177 HA2 0.15 0.02 0.46 -0.51 4.01 4.13 1vjzA1 GLY 177 HA3 0.46 0.01 0.13 -0.51 4.01 4.09 1vjzA1 LEU 178 H -0.16 0.36 0.16 -0.55 8.37 8.19 1vjzA1 LEU 178 HA -0.37 0.21 0.54 -0.75 4.35 3.97 1vjzA1 LEU 178 HB2 -0.28 -0.01 0.04 -0.04 1.64 1.34 1vjzA1 LEU 178 HB3 -0.41 0.02 0.15 -0.04 1.64 1.37 1vjzA1 LEU 178 HG -0.35 0.04 0.03 -0.04 1.64 1.32 1vjzA1 LEU 178 HD13 -0.33 -0.02 0.02 -0.04 0.93 0.56 1vjzA1 LEU 178 HD23 -0.94 0.03 -0.10 -0.04 0.89 -0.16 1vjzA1 GLY 179 H -0.71 0.58 -0.11 -0.55 8.43 7.64 1vjzA1 GLY 179 HA2 -2.25 -0.07 0.07 -0.51 4.01 1.25 1vjzA1 GLY 179 HA3 -1.60 0.03 0.32 -0.51 4.01 2.25 1vjzA1 TYR 180 H -0.73 0.67 -0.09 -0.55 8.29 7.59 1vjzA1 TYR 180 HA 0.02 0.07 0.06 -0.75 4.56 3.95 1vjzA1 TYR 180 HB2 0.05 0.07 0.01 -0.04 3.06 3.15 1vjzA1 TYR 180 HB3 0.10 -0.01 0.05 -0.04 2.98 3.08 1vjzA1 TYR 180 HD2 0.13 0.14 -0.21 -0.04 7.15 7.16 1vjzA1 TYR 180 HE2 0.25 0.01 -0.04 -0.04 6.85 7.03 1vjzA1 GLY 181 H -0.02 0.38 -0.48 -0.55 8.43 7.76 1vjzA1 GLY 181 HA2 0.16 0.02 0.29 -0.51 4.01 3.97 1vjzA1 GLY 181 HA3 0.14 0.04 0.40 -0.51 4.01 4.07 1vjzA1 ASN 182 H 0.07 0.43 -0.37 -0.55 8.53 8.11 1vjzA1 ASN 182 HA 0.42 0.14 1.03 -0.75 4.76 5.59 1vjzA1 ASN 182 HB2 0.15 0.16 0.01 -0.04 2.88 3.16 1vjzA1 ASN 182 HB3 0.31 -0.10 0.07 -0.04 2.79 3.03 1vjzA1 ASN 182 HD21 0.10 -0.11 -0.10 -0.04 7.03 6.88 1vjzA1 ASN 182 HD22 0.17 0.00 0.05 -0.04 7.74 7.92 1vjzA1 ILE 183 H 0.16 0.38 -0.05 -0.55 8.25 8.19 1vjzA1 ILE 183 HA -0.04 0.28 0.96 -0.75 4.18 4.62 1vjzA1 ILE 183 HB -0.15 -0.17 -0.07 -0.04 1.89 1.46 1vjzA1 ILE 183 HG12 0.10 0.07 -0.16 -0.04 1.49 1.45 1vjzA1 ILE 183 HG13 -0.00 -0.00 -0.36 -0.04 1.21 0.81 1vjzA1 ILE 183 HG23 -0.13 0.05 -0.11 -0.04 0.93 0.70 1vjzA1 ILE 183 HD13 0.05 -0.04 -0.13 -0.04 0.88 0.72 1vjzA1 PRO 184 HA -1.00 0.05 0.36 -0.51 4.44 3.34 1vjzA1 PRO 184 HB2 -0.51 -0.04 -0.06 -0.04 2.28 1.64 1vjzA1 PRO 184 HB3 -0.79 0.11 0.03 -0.04 2.02 1.34 1vjzA1 PRO 184 HG2 -0.81 0.08 -0.06 -0.04 2.03 1.20 1vjzA1 PRO 184 HG3 -2.59 0.06 -0.00 -0.04 2.03 -0.54 1vjzA1 PRO 184 HD2 -0.48 0.04 0.17 -0.04 3.68 3.37 1vjzA1 PRO 184 HD3 -0.85 0.30 0.20 -0.04 3.65 3.26 1vjzA1 VAL 185 H -0.19 0.23 0.11 -0.55 8.24 7.84 1vjzA1 VAL 185 HA -0.15 0.10 0.81 -0.75 4.13 4.13 1vjzA1 VAL 185 HB 0.01 0.06 0.15 -0.04 2.12 2.30 1vjzA1 VAL 185 HG13 -0.01 -0.04 -0.07 -0.04 0.97 0.82 1vjzA1 VAL 185 HG23 -0.07 0.02 -0.01 -0.04 0.95 0.85 1vjzA1 ASP 186 H -0.11 0.17 0.08 -0.55 8.40 8.00 1vjzA1 ASP 186 HA -0.08 0.17 0.15 -0.75 4.63 4.12 1vjzA1 ASP 186 HB2 -0.07 -0.06 0.03 -0.04 2.71 2.57 1vjzA1 ASP 186 HB3 -0.06 0.04 -0.01 -0.04 2.70 2.63 1vjzA1 ASP 187 H -0.03 0.05 -0.17 -0.55 8.40 7.70 1vjzA1 ASP 187 HA -0.01 0.27 0.83 -0.75 4.63 4.96 1vjzA1 ASP 187 HB2 0.00 0.00 0.04 -0.04 2.71 2.71 1vjzA1 ASP 187 HB3 -0.00 0.00 0.15 -0.04 2.70 2.80 1vjzA1 LEU 188 H -0.00 0.30 -0.48 -0.55 8.37 7.65 1vjzA1 LEU 188 HA 0.03 0.21 0.89 -0.75 4.35 4.72 1vjzA1 LEU 188 HB2 0.04 0.10 0.09 -0.04 1.64 1.83 1vjzA1 LEU 188 HB3 0.05 0.03 0.13 -0.04 1.64 1.81 1vjzA1 LEU 188 HG 0.08 -0.14 -0.21 -0.04 1.64 1.33 1vjzA1 LEU 188 HD13 0.14 0.01 -0.06 -0.04 0.93 0.98 1vjzA1 LEU 188 HD23 0.04 0.03 -0.04 -0.04 0.89 0.88 1vjzA1 THR 189 H 0.01 0.17 -0.39 -0.55 8.28 7.52 1vjzA1 THR 189 HA 0.01 0.19 0.48 -0.75 4.39 4.32 1vjzA1 THR 189 HB 0.00 0.04 0.11 -0.04 4.32 4.43 1vjzA1 THR 189 HG23 -0.01 0.02 -0.01 -0.04 1.22 1.18 1vjzA1 ILE 190 H 0.02 0.50 0.01 -0.55 8.25 8.23 1vjzA1 ILE 190 HA 0.01 0.08 0.78 -0.75 4.18 4.30 1vjzA1 ILE 190 HB 0.03 0.03 -0.03 -0.04 1.89 1.87 1vjzA1 ILE 190 HG12 0.02 0.01 -0.12 -0.04 1.49 1.35 1vjzA1 ILE 190 HG13 0.02 -0.14 -0.53 -0.04 1.21 0.53 1vjzA1 ILE 190 HG23 0.02 0.06 -0.09 -0.04 0.93 0.87 1vjzA1 ILE 190 HD13 0.03 -0.01 -0.10 -0.04 0.88 0.76 1vjzA1 GLU 191 H 0.01 0.06 0.10 -0.55 8.60 8.23 1vjzA1 GLU 191 HA 0.00 0.09 0.48 -0.75 4.29 4.10 1vjzA1 GLU 191 HB2 -0.00 -0.00 0.09 -0.04 2.09 2.14 1vjzA1 GLU 191 HB3 0.00 -0.02 0.12 -0.04 1.99 2.05 1vjzA1 GLU 191 HG2 0.00 -0.06 0.06 -0.04 2.34 2.31 1vjzA1 GLU 191 HG3 0.00 0.10 -0.21 -0.04 2.34 2.19 1vjzA1 ASN 192 H -0.01 0.14 0.22 -0.55 8.53 8.33 1vjzA1 ASN 192 HA -0.01 0.02 0.38 -0.75 4.76 4.39 1vjzA1 ASN 192 HB2 -0.01 -0.09 -0.12 -0.04 2.88 2.61 1vjzA1 ASN 192 HB3 -0.00 0.21 -0.09 -0.04 2.79 2.87 1vjzA1 ASN 192 HD21 -0.02 0.12 -0.23 -0.04 7.03 6.86 1vjzA1 ASN 192 HD22 -0.02 0.06 -0.31 -0.04 7.74 7.43 1vjzA1 THR 193 H 0.01 0.17 0.02 -0.55 8.28 7.93 1vjzA1 THR 193 HA 0.04 0.26 0.91 -0.75 4.39 4.84 1vjzA1 THR 193 HB 0.06 -0.03 0.07 -0.04 4.32 4.39 1vjzA1 THR 193 HG23 0.03 0.03 -0.27 -0.04 1.22 0.96 1vjzA1 VAL 194 H 0.10 0.60 0.40 -0.55 8.24 8.78 1vjzA1 VAL 194 HA 0.06 0.22 0.86 -0.75 4.13 4.51 1vjzA1 VAL 194 HB 0.17 -0.08 -0.02 -0.04 2.12 2.15 1vjzA1 VAL 194 HG13 0.11 -0.01 -0.42 -0.04 0.97 0.60 1vjzA1 VAL 194 HG23 -0.10 0.00 -0.26 -0.04 0.95 0.54 1vjzA1 GLN 195 H 0.16 0.69 0.28 -0.55 8.47 9.06 1vjzA1 GLN 195 HA 0.23 0.26 1.12 -0.75 4.36 5.22 1vjzA1 GLN 195 HB2 0.35 0.04 0.11 -0.04 2.15 2.60 1vjzA1 GLN 195 HB3 0.47 -0.06 0.03 -0.04 2.02 2.41 1vjzA1 GLN 195 HG2 0.16 0.03 0.01 -0.04 2.40 2.57 1vjzA1 GLN 195 HG3 0.13 0.04 -0.09 -0.04 2.39 2.43 1vjzA1 GLN 195 HE21 -0.00 0.48 0.17 -0.04 6.97 7.58 1vjzA1 GLN 195 HE22 0.05 0.09 0.02 -0.04 7.69 7.81 1vjzA1 SER 196 H 0.25 0.53 0.25 -0.55 8.46 8.95 1vjzA1 SER 196 HA 0.03 0.36 0.87 -0.75 4.49 5.00 1vjzA1 SER 196 HB2 0.27 -0.01 -0.24 -0.04 3.95 3.94 1vjzA1 SER 196 HB3 0.19 -0.13 0.03 -0.04 3.93 3.97 1vjzA1 CYS 197 H -0.52 0.55 0.34 -0.55 8.50 8.33 1vjzA1 CYS 197 HA -0.63 0.28 0.85 -0.75 4.58 4.33 1vjzA1 CYS 197 HB2 -1.26 -0.02 0.19 -0.04 2.97 1.84 1vjzA1 CYS 197 HB3 -3.27 -0.04 -0.01 -0.04 2.97 -0.39 1vjzA1 ARG 198 H -0.10 0.18 0.26 -0.55 8.46 8.25 1vjzA1 ARG 198 HA -0.12 0.17 0.95 -0.75 4.34 4.59 1vjzA1 ARG 198 HB2 0.11 -0.01 -0.05 -0.04 1.90 1.91 1vjzA1 ARG 198 HB3 0.05 -0.12 -0.01 -0.04 1.80 1.68 1vjzA1 ARG 198 HG2 0.07 0.05 -0.25 -0.04 1.67 1.50 1vjzA1 ARG 198 HG3 0.20 0.19 0.00 -0.04 1.67 2.02 1vjzA1 ARG 198 HD2 -0.03 -0.03 0.00 -0.04 3.22 3.13 1vjzA1 ARG 198 HD3 -0.04 0.05 0.09 -0.04 3.22 3.28 1vjzA1 GLY 199 H -0.27 0.71 0.19 -0.55 8.43 8.51 1vjzA1 GLY 199 HA2 0.19 0.09 0.81 -0.51 4.01 4.59 1vjzA1 GLY 199 HA3 0.04 0.06 0.32 -0.51 4.01 3.93 1vjzA1 TYR 200 H 0.17 0.08 -0.16 -0.55 8.29 7.83 1vjzA1 TYR 200 HA 0.26 0.44 0.90 -0.75 4.56 5.40 1vjzA1 TYR 200 HB2 0.35 -0.03 -0.06 -0.04 3.06 3.27 1vjzA1 TYR 200 HB3 0.47 -0.09 0.04 -0.04 2.98 3.36 1vjzA1 TYR 200 HD2 0.28 0.20 -0.06 -0.04 7.15 7.52 1vjzA1 TYR 200 HE2 -0.02 -0.01 -0.16 -0.04 6.85 6.63 1vjzA1 ILE 201 H 0.07 0.15 -0.07 -0.55 8.25 7.85 1vjzA1 ILE 201 HA -0.53 -0.07 0.55 -0.75 4.18 3.38 1vjzA1 ILE 201 HB -0.58 0.06 0.08 -0.04 1.89 1.41 1vjzA1 ILE 201 HG12 -1.06 -0.02 -0.04 -0.04 1.49 0.32 1vjzA1 ILE 201 HG13 -0.32 -0.08 -0.05 -0.04 1.21 0.72 1vjzA1 ILE 201 HG23 -2.27 -0.02 -0.08 -0.04 0.93 -1.47 1vjzA1 ILE 201 HD13 -0.82 0.03 0.01 -0.04 0.88 0.06 1vjzA1 PRO 202 HA -0.46 0.02 0.42 -0.51 4.44 3.90 1vjzA1 PRO 202 HB2 0.08 0.17 -0.37 -0.04 2.28 2.12 1vjzA1 PRO 202 HB3 0.00 0.06 -0.23 -0.04 2.02 1.81 1vjzA1 PRO 202 HG2 0.00 -0.14 0.06 -0.04 2.03 1.91 1vjzA1 PRO 202 HG3 0.53 -0.00 -0.00 -0.04 2.03 2.51 1vjzA1 PRO 202 HD2 -0.88 0.11 0.18 -0.04 3.68 3.04 1vjzA1 PRO 202 HD3 -0.05 0.12 0.19 -0.04 3.65 3.87 1vjzA1 PHE 203 H 0.57 0.07 0.24 -0.55 8.34 8.66 1vjzA1 PHE 203 HA 0.01 0.18 0.40 -0.75 4.62 4.45 1vjzA1 PHE 203 HB2 -0.69 -0.10 0.20 -0.04 3.15 2.51 1vjzA1 PHE 203 HB3 -0.68 0.02 -0.06 -0.04 3.06 2.30 1vjzA1 PHE 203 HD2 0.02 0.11 -0.05 -0.04 7.28 7.32 1vjzA1 PHE 203 HE2 0.00 0.01 -0.07 -0.04 7.38 7.28 1vjzA1 PHE 203 HZ -0.30 0.04 -0.06 -0.04 7.32 6.96 1vjzA1 SER 204 H 0.06 0.54 0.00 -0.55 8.46 8.51 1vjzA1 SER 204 HA 0.09 0.08 0.51 -0.75 4.49 4.42 1vjzA1 SER 204 HB2 0.07 0.28 -0.01 -0.04 3.95 4.25 1vjzA1 SER 204 HB3 0.23 -0.05 0.14 -0.04 3.93 4.21 1vjzA1 VAL 205 H -0.07 0.22 -0.25 -0.55 8.24 7.59 1vjzA1 VAL 205 HA -0.12 0.08 0.75 -0.75 4.13 4.08 1vjzA1 VAL 205 HB -0.67 0.16 0.11 -0.04 2.12 1.68 1vjzA1 VAL 205 HG13 -0.66 -0.00 -0.23 -0.04 0.97 0.03 1vjzA1 VAL 205 HG23 0.01 -0.07 -0.03 -0.04 0.95 0.81 1vjzA1 THR 206 H -0.23 0.41 0.08 -0.55 8.28 8.00 1vjzA1 THR 206 HA -0.30 0.02 0.32 -0.75 4.39 3.68 1vjzA1 THR 206 HB 0.14 0.24 0.25 -0.04 4.32 4.91 1vjzA1 THR 206 HG23 -0.82 -0.03 -0.20 -0.04 1.22 0.13 1vjzA1 HIS 207 H -0.00 0.54 -0.06 -0.55 8.41 8.34 1vjzA1 HIS 207 HA -0.14 0.16 0.95 -0.75 4.63 4.85 1vjzA1 HIS 207 HB2 -0.77 0.01 0.08 -0.04 3.26 2.54 1vjzA1 HIS 207 HB3 -0.46 -0.11 0.13 -0.04 3.20 2.71 1vjzA1 HIS 207 HD2 -0.57 -0.12 -0.04 -0.04 6.97 6.20 1vjzA1 HIS 207 HE1 -1.05 0.08 -0.10 -0.04 7.75 6.63 1vjzA1 TYR 208 H 0.16 0.22 -0.34 -0.55 8.29 7.78 1vjzA1 TYR 208 HA 0.19 0.01 0.40 -0.75 4.56 4.41 1vjzA1 TYR 208 HB2 0.04 0.45 0.14 -0.04 3.06 3.65 1vjzA1 TYR 208 HB3 -0.01 -0.08 -0.03 -0.04 2.98 2.83 1vjzA1 TYR 208 HD2 0.04 0.01 -0.15 -0.04 7.15 7.01 1vjzA1 TYR 208 HE2 -0.02 0.06 -0.10 -0.04 6.85 6.75 1vjzA1 LYS 209 H -0.50 0.18 0.15 -0.55 8.42 7.70 1vjzA1 LYS 209 HA -0.38 0.02 0.25 -0.75 4.32 3.46 1vjzA1 LYS 209 HB2 -0.30 0.12 -0.19 -0.04 1.87 1.46 1vjzA1 LYS 209 HB3 -0.18 -0.05 0.18 -0.04 1.79 1.69 1vjzA1 LYS 209 HG2 -0.39 -0.00 0.02 -0.04 1.46 1.05 1vjzA1 LYS 209 HG3 -1.18 0.01 -0.06 -0.04 1.46 0.19 1vjzA1 LYS 209 HD2 -0.29 0.05 -0.07 -0.04 1.69 1.35 1vjzA1 LYS 209 HD3 -0.17 -0.03 0.00 -0.04 1.68 1.43 1vjzA1 LYS 209 HE2 -0.17 -0.01 0.00 -0.04 2.99 2.78 1vjzA1 LYS 209 HE3 -0.10 0.03 -0.01 -0.04 2.99 2.87 1vjzA1 ALA 210 H -0.32 0.54 -0.36 -0.55 8.40 7.71 1vjzA1 ALA 210 HA -0.66 0.03 0.59 -0.75 4.34 3.54 1vjzA1 ALA 210 HB3 -1.45 -0.01 0.05 -0.04 1.41 -0.05 1vjzA1 GLU 211 H -0.26 0.13 0.21 -0.55 8.60 8.13 1vjzA1 GLU 211 HA -0.13 0.11 0.26 -0.75 4.29 3.78 1vjzA1 GLU 211 HB2 0.30 -0.04 0.11 -0.04 2.09 2.41 1vjzA1 GLU 211 HB3 0.10 0.01 0.04 -0.04 1.99 2.10 1vjzA1 GLU 211 HG2 0.10 -0.01 0.04 -0.04 2.34 2.42 1vjzA1 GLU 211 HG3 0.02 0.05 0.03 -0.04 2.34 2.39 1vjzA1 TRP 212 H -0.40 0.02 -0.15 -0.55 7.97 6.89 1vjzA1 TRP 212 HA -0.01 0.16 0.56 -0.75 4.62 4.58 1vjzA1 TRP 212 HB2 0.02 0.01 0.12 -0.04 3.23 3.33 1vjzA1 TRP 212 HB3 0.01 -0.03 0.03 -0.04 3.23 3.20 1vjzA1 TRP 212 HD1 -0.02 0.03 -0.16 -0.04 7.22 7.03 1vjzA1 TRP 212 HE1 -0.05 0.05 -0.10 -0.04 10.20 10.06 1vjzA1 TRP 212 HE3 -0.08 -0.04 0.07 -0.04 7.59 7.50 1vjzA1 TRP 212 HZ2 -0.08 0.09 -0.04 -0.04 7.44 7.36 1vjzA1 TRP 212 HZ3 -0.50 0.03 0.07 -0.04 7.13 6.69 1vjzA1 TRP 212 HH2 -1.34 0.03 0.01 -0.04 7.19 5.84 1vjzA1 VAL 213 H -0.66 0.21 -0.35 -0.55 8.24 6.89 1vjzA1 VAL 213 HA -0.07 0.22 0.69 -0.75 4.13 4.22 1vjzA1 VAL 213 HB 0.08 -0.05 0.05 -0.04 2.12 2.16 1vjzA1 VAL 213 HG13 -0.30 0.00 -0.13 -0.04 0.97 0.50 1vjzA1 VAL 213 HG23 -0.34 -0.02 -0.18 -0.04 0.95 0.37 1vjzA1 ASP 214 H 0.03 0.16 0.04 -0.55 8.40 8.08 1vjzA1 ASP 214 HA -0.12 0.11 0.56 -0.75 4.63 4.43 1vjzA1 ASP 214 HB2 0.02 0.05 0.09 -0.04 2.71 2.82 1vjzA1 ASP 214 HB3 0.09 0.00 0.20 -0.04 2.70 2.95 1vjzA1 SER 215 H -0.38 0.51 0.26 -0.55 8.46 8.30 1vjzA1 SER 215 HA -2.07 0.11 0.46 -0.75 4.49 2.24 1vjzA1 SER 215 HB2 -0.93 -0.11 0.16 -0.04 3.95 3.03 1vjzA1 SER 215 HB3 -0.76 0.04 -0.02 -0.04 3.93 3.14 1vjzA1 LYS 216 H -0.27 0.11 -0.11 -0.55 8.42 7.61 1vjzA1 LYS 216 HA -0.22 0.08 0.19 -0.75 4.32 3.63 1vjzA1 LYS 216 HB2 -0.09 0.04 0.06 -0.04 1.87 1.83 1vjzA1 LYS 216 HB3 -0.13 0.01 0.09 -0.04 1.79 1.73 1vjzA1 ASP 217 H -0.12 0.04 -0.42 -0.55 8.40 7.35 1vjzA1 ASP 217 HA -0.05 0.24 0.70 -0.75 4.63 4.77 1vjzA1 ASP 217 HB2 0.05 -0.02 -0.02 -0.04 2.71 2.68 1vjzA1 ASP 217 HB3 -0.02 -0.00 0.10 -0.04 2.70 2.74 1vjzA1 PHE 218 H -0.07 0.42 -0.22 -0.55 8.34 7.92 1vjzA1 PHE 218 HA -0.56 -0.05 0.45 -0.75 4.62 3.71 1vjzA1 PHE 218 HB2 0.03 0.04 0.10 -0.04 3.15 3.29 1vjzA1 PHE 218 HB3 0.04 0.09 0.01 -0.04 3.06 3.17 1vjzA1 PHE 218 HD2 0.03 -0.02 -0.18 -0.04 7.28 7.08 1vjzA1 PHE 218 HE2 0.07 0.04 -0.09 -0.04 7.38 7.36 1vjzA1 PHE 218 HZ 0.22 -0.03 -0.17 -0.04 7.32 7.29 1vjzA1 PRO 219 HA -0.11 0.07 0.53 -0.51 4.44 4.42 1vjzA1 PRO 219 HB2 -0.13 0.12 0.04 -0.04 2.28 2.28 1vjzA1 PRO 219 HB3 -0.33 -0.00 0.12 -0.04 2.02 1.77 1vjzA1 PRO 219 HG2 -0.16 0.02 -0.00 -0.04 2.03 1.85 1vjzA1 PRO 219 HG3 -0.74 -0.03 0.05 -0.04 2.03 1.26 1vjzA1 PRO 219 HD2 -0.92 -0.04 0.21 -0.04 3.68 2.89 1vjzA1 PRO 219 HD3 -1.61 0.15 0.19 -0.04 3.65 2.33 1vjzA1 VAL 220 H -0.07 0.03 0.13 -0.55 8.24 7.79 1vjzA1 VAL 220 HA -0.44 0.11 0.45 -0.75 4.13 3.50 1vjzA1 VAL 220 HB -0.17 0.07 0.10 -0.04 2.12 2.08 1vjzA1 VAL 220 HG13 -0.02 -0.01 0.08 -0.04 0.97 0.98 1vjzA1 VAL 220 HG23 -0.06 -0.01 0.00 -0.04 0.95 0.84 1vjzA1 PRO 221 HA -0.07 -0.02 0.32 -0.51 4.44 4.16 1vjzA1 PRO 221 HB2 -0.13 -0.10 0.04 -0.04 2.28 2.04 1vjzA1 PRO 221 HB3 -0.12 0.04 0.13 -0.04 2.02 2.03 1vjzA1 PRO 221 HG2 -0.41 -0.04 0.17 -0.04 2.03 1.71 1vjzA1 PRO 221 HG3 -0.55 0.25 0.21 -0.04 2.03 1.90 1vjzA1 PRO 221 HD2 -0.54 0.02 0.24 -0.04 3.68 3.36 1vjzA1 PRO 221 HD3 -1.73 0.12 0.26 -0.04 3.65 2.26 1vjzA1 GLU 222 H 0.10 0.17 0.16 -0.55 8.60 8.49 1vjzA1 GLU 222 HA 0.08 0.07 0.52 -0.75 4.29 4.21 1vjzA1 GLU 222 HB2 0.11 0.02 -0.06 -0.04 2.09 2.11 1vjzA1 GLU 222 HB3 0.06 0.09 -0.08 -0.04 1.99 2.02 1vjzA1 GLU 222 HG2 0.01 -0.01 0.03 -0.04 2.34 2.33 1vjzA1 GLU 222 HG3 0.00 0.10 -0.50 -0.04 2.34 1.90 1vjzA1 TRP 223 H 0.20 0.27 0.09 -0.55 7.97 7.98 1vjzA1 TRP 223 HA 0.12 -0.06 0.23 -0.75 4.62 4.15 1vjzA1 TRP 223 HB2 0.13 0.07 -0.05 -0.04 3.23 3.33 1vjzA1 TRP 223 HB3 0.12 0.01 0.05 -0.04 3.23 3.37 1vjzA1 TRP 223 HD1 0.11 0.00 -0.34 -0.04 7.22 6.95 1vjzA1 TRP 223 HE1 0.07 0.02 -0.06 -0.04 10.20 10.18 1vjzA1 TRP 223 HE3 0.19 0.10 0.12 -0.04 7.59 7.95 1vjzA1 TRP 223 HZ2 0.15 -0.02 -0.28 -0.04 7.44 7.25 1vjzA1 TRP 223 HZ3 0.32 -0.04 -0.11 -0.04 7.13 7.27 1vjzA1 TRP 223 HH2 0.37 0.07 -0.32 -0.04 7.19 7.27 1vjzA1 PRO 224 HA -2.03 0.07 0.36 -0.51 4.44 2.33 1vjzA1 PRO 224 HB2 -0.58 -0.03 0.18 -0.04 2.28 1.80 1vjzA1 PRO 224 HB3 -0.96 -0.05 0.19 -0.04 2.02 1.16 1vjzA1 PRO 224 HG2 -0.25 0.07 -0.02 -0.04 2.03 1.79 1vjzA1 PRO 224 HG3 -0.25 0.02 0.09 -0.04 2.03 1.85 1vjzA1 PRO 224 HD2 -0.13 0.15 0.41 -0.04 3.68 4.07 1vjzA1 PRO 224 HD3 -0.22 0.09 0.15 -0.04 3.65 3.63 1vjzA1 ASN 225 H -0.56 0.28 0.33 -0.55 8.53 8.04 1vjzA1 ASN 225 HA 0.05 0.01 0.32 -0.75 4.76 4.39 1vjzA1 ASN 225 HB2 -0.08 0.21 0.07 -0.04 2.88 3.05 1vjzA1 ASN 225 HB3 -0.06 -0.02 0.14 -0.04 2.79 2.81 1vjzA1 ASN 225 HD21 -0.12 -0.03 -0.09 -0.04 7.03 6.76 1vjzA1 ASN 225 HD22 -0.11 0.08 -0.13 -0.04 7.74 7.53 1vjzA1 GLY 226 H 0.27 0.09 0.07 -0.55 8.43 8.31 1vjzA1 GLY 226 HA2 0.34 0.16 0.67 -0.51 4.01 4.66 1vjzA1 GLY 226 HA3 0.50 0.04 0.36 -0.51 4.01 4.40 1vjzA1 TRP 227 H 0.38 0.15 0.18 -0.55 7.97 8.13 1vjzA1 TRP 227 HA -0.11 0.31 0.56 -0.75 4.62 4.63 1vjzA1 TRP 227 HB2 0.10 0.11 -0.05 -0.04 3.23 3.35 1vjzA1 TRP 227 HB3 -0.04 -0.01 0.14 -0.04 3.23 3.28 1vjzA1 TRP 227 HD1 -0.64 0.08 -0.17 -0.04 7.22 6.45 1vjzA1 TRP 227 HE1 -0.10 0.09 -0.04 -0.04 10.20 10.11 1vjzA1 TRP 227 HE3 -0.47 -0.04 -0.17 -0.04 7.59 6.86 1vjzA1 TRP 227 HZ2 -0.01 0.10 -0.04 -0.04 7.44 7.45 1vjzA1 TRP 227 HZ3 -1.06 0.06 -0.04 -0.04 7.13 6.04 1vjzA1 TRP 227 HH2 -0.01 0.08 -0.04 -0.04 7.19 7.19 1vjzA1 HIS 228 H -0.55 0.78 0.14 -0.55 8.41 8.23 1vjzA1 HIS 228 HA -0.67 -0.02 0.82 -0.75 4.63 4.01 1vjzA1 HIS 228 HB2 -0.40 -0.07 -0.06 -0.04 3.26 2.69 1vjzA1 HIS 228 HB3 -0.12 0.10 0.14 -0.04 3.20 3.28 1vjzA1 HIS 228 HD2 -0.02 0.05 -0.06 -0.04 6.97 6.90 1vjzA1 HIS 228 HE1 -0.70 0.11 -0.07 -0.04 7.75 7.05 1vjzA1 PHE 229 H -2.08 0.16 0.03 -0.55 8.34 5.90 1vjzA1 PHE 229 HA -0.94 0.06 0.34 -0.75 4.62 3.31 1vjzA1 PHE 229 HB2 -0.53 0.10 -0.06 -0.04 3.15 2.62 1vjzA1 PHE 229 HB3 -0.36 0.04 0.16 -0.04 3.06 2.86 1vjzA1 PHE 229 HD2 -0.69 0.03 -0.06 -0.04 7.28 6.52 1vjzA1 PHE 229 HE2 -0.58 0.05 -0.02 -0.04 7.38 6.78 1vjzA1 PHE 229 HZ -0.21 0.03 -0.03 -0.04 7.32 7.07 1vjzA1 GLY 230 H -2.70 0.02 -0.26 -0.55 8.43 4.95 1vjzA1 GLY 230 HA2 -0.09 0.00 0.26 -0.51 4.01 3.68 1vjzA1 GLY 230 HA3 -0.20 0.18 0.37 -0.51 4.01 3.85 1vjzA1 GLU 231 H -0.51 0.45 -0.38 -0.55 8.60 7.61 1vjzA1 GLU 231 HA -0.20 0.15 0.87 -0.75 4.29 4.36 1vjzA1 GLU 231 HB2 0.15 0.07 0.05 -0.04 2.09 2.32 1vjzA1 GLU 231 HB3 -0.13 0.04 -0.04 -0.04 1.99 1.81 1vjzA1 GLU 231 HG2 -0.07 0.06 -0.07 -0.04 2.34 2.21 1vjzA1 GLU 231 HG3 0.00 -0.00 -0.01 -0.04 2.34 2.30 1vjzA1 TYR 232 H 0.01 0.16 0.15 -0.55 8.29 8.06 1vjzA1 TYR 232 HA 0.23 0.35 0.87 -0.75 4.56 5.26 1vjzA1 TYR 232 HB2 0.01 -0.05 0.07 -0.04 3.06 3.05 1vjzA1 TYR 232 HB3 0.06 -0.01 -0.03 -0.04 2.98 2.97 1vjzA1 TYR 232 HD2 0.14 0.08 -0.19 -0.04 7.15 7.15 1vjzA1 TYR 232 HE2 0.23 0.02 -0.08 -0.04 6.85 6.98 1vjzA1 TRP 233 H 0.48 0.68 0.27 -0.55 7.97 8.85 1vjzA1 TRP 233 HA 0.10 0.13 0.93 -0.75 4.62 5.03 1vjzA1 TRP 233 HB2 0.36 0.02 -0.02 -0.04 3.23 3.54 1vjzA1 TRP 233 HB3 0.42 0.05 -0.07 -0.04 3.23 3.58 1vjzA1 TRP 233 HD1 -0.01 0.10 -0.41 -0.04 7.22 6.85 1vjzA1 TRP 233 HE1 -0.03 0.06 -0.10 -0.04 10.20 10.09 1vjzA1 TRP 233 HE3 0.16 -0.04 -0.18 -0.04 7.59 7.49 1vjzA1 TRP 233 HZ2 -0.06 0.02 -0.04 -0.04 7.44 7.32 1vjzA1 TRP 233 HZ3 -0.03 0.12 -0.19 -0.04 7.13 6.99 1vjzA1 TRP 233 HH2 -0.18 0.05 -0.01 -0.04 7.19 7.00 1vjzA1 ASN 234 H 0.14 0.12 0.21 -0.55 8.53 8.46 1vjzA1 ASN 234 HA -0.85 0.14 0.71 -0.75 4.76 4.00 1vjzA1 ASN 234 HB2 -0.22 -0.02 0.26 -0.04 2.88 2.85 1vjzA1 ASN 234 HB3 -0.24 0.10 0.03 -0.04 2.79 2.64 1vjzA1 ASN 234 HD21 -0.07 0.07 -0.00 -0.04 7.03 6.99 1vjzA1 ASN 234 HD22 -0.10 0.08 -0.01 -0.04 7.74 7.67 1vjzA1 ARG 235 H -0.03 0.21 0.18 -0.55 8.46 8.27 1vjzA1 ARG 235 HA 0.42 0.17 0.49 -0.75 4.34 4.66 1vjzA1 ARG 235 HB2 0.18 0.03 0.18 -0.04 1.90 2.24 1vjzA1 ARG 235 HB3 0.09 -0.02 0.12 -0.04 1.80 1.95 1vjzA1 ARG 235 HG2 0.15 0.04 0.08 -0.04 1.67 1.90 1vjzA1 ARG 235 HG3 0.12 0.06 0.06 -0.04 1.67 1.87 1vjzA1 ARG 235 HD2 0.06 0.01 -0.02 -0.04 3.22 3.23 1vjzA1 ARG 235 HD3 0.09 -0.06 -0.22 -0.04 3.22 2.99 1vjzA1 GLU 236 H 0.05 0.06 -0.09 -0.55 8.60 8.07 1vjzA1 GLU 236 HA 0.08 0.15 0.35 -0.75 4.29 4.11 1vjzA1 GLU 236 HB2 0.01 0.03 0.10 -0.04 2.09 2.20 1vjzA1 GLU 236 HB3 -0.00 -0.06 0.08 -0.04 1.99 1.97 1vjzA1 LYS 237 H 0.06 -0.04 -0.21 -0.55 8.42 7.67 1vjzA1 LYS 237 HA -0.07 0.09 0.41 -0.75 4.32 4.00 1vjzA1 LYS 237 HB2 -0.22 -0.05 0.15 -0.04 1.87 1.71 1vjzA1 LYS 237 HB3 -0.09 -0.04 0.14 -0.04 1.79 1.77 1vjzA1 LYS 237 HG2 -2.14 0.04 -0.04 -0.04 1.46 -0.72 1vjzA1 LYS 237 HG3 -0.59 0.01 0.08 -0.04 1.46 0.92 1vjzA1 LYS 237 HD2 -0.44 -0.02 0.04 -0.04 1.69 1.23 1vjzA1 LYS 237 HD3 -0.58 0.04 0.14 -0.04 1.68 1.23 1vjzA1 LYS 237 HE2 -0.57 0.01 0.03 -0.04 2.99 2.42 1vjzA1 LYS 237 HE3 -1.89 -0.01 -0.07 -0.04 2.99 0.99 1vjzA1 LEU 238 H 0.46 0.43 -0.09 -0.55 8.37 8.62 1vjzA1 LEU 238 HA 0.62 0.04 0.57 -0.75 4.35 4.83 1vjzA1 LEU 238 HB2 0.37 0.09 0.16 -0.04 1.64 2.21 1vjzA1 LEU 238 HB3 0.40 0.04 -0.03 -0.04 1.64 2.01 1vjzA1 LEU 238 HG 0.79 -0.03 -0.01 -0.04 1.64 2.35 1vjzA1 LEU 238 HD13 0.13 0.00 -0.07 -0.04 0.93 0.95 1vjzA1 LEU 238 HD23 0.25 0.02 -0.05 -0.04 0.89 1.07 1vjzA1 LEU 239 H 0.24 0.59 -0.09 -0.55 8.37 8.56 1vjzA1 LEU 239 HA 0.26 0.04 0.41 -0.75 4.35 4.31 1vjzA1 LEU 239 HB2 0.13 0.01 0.11 -0.04 1.64 1.85 1vjzA1 LEU 239 HB3 0.12 0.07 0.19 -0.04 1.64 1.99 1vjzA1 LEU 239 HG 0.11 -0.01 -0.24 -0.04 1.64 1.46 1vjzA1 LEU 239 HD13 0.13 0.00 0.03 -0.04 0.93 1.04 1vjzA1 LEU 239 HD23 0.07 -0.01 -0.02 -0.04 0.89 0.89 1vjzA1 GLU 240 H 0.14 0.51 -0.06 -0.55 8.60 8.63 1vjzA1 GLU 240 HA 0.09 0.01 0.36 -0.75 4.29 4.00 1vjzA1 GLU 240 HB2 0.05 0.06 0.16 -0.04 2.09 2.32 1vjzA1 GLU 240 HB3 0.05 -0.02 0.00 -0.04 1.99 1.98 1vjzA1 GLU 240 HG2 0.02 -0.01 0.03 -0.04 2.34 2.34 1vjzA1 GLU 240 HG3 0.04 0.03 0.06 -0.04 2.34 2.42 1vjzA1 HIS 241 H 0.29 0.47 -0.22 -0.55 8.41 8.41 1vjzA1 HIS 241 HA 0.13 -0.02 0.44 -0.75 4.63 4.43 1vjzA1 HIS 241 HB2 0.41 -0.04 0.17 -0.04 3.26 3.76 1vjzA1 HIS 241 HB3 -0.01 0.19 0.28 -0.04 3.20 3.62 1vjzA1 HIS 241 HD2 0.25 -0.06 0.07 -0.04 6.97 7.18 1vjzA1 HIS 241 HE1 -0.03 0.01 0.08 -0.04 7.75 7.77 1vjzA1 TYR 242 H 0.24 0.56 0.02 -0.55 8.29 8.56 1vjzA1 TYR 242 HA 0.19 0.01 0.47 -0.75 4.56 4.48 1vjzA1 TYR 242 HB2 0.22 0.06 0.08 -0.04 3.06 3.38 1vjzA1 TYR 242 HB3 0.19 0.01 0.03 -0.04 2.98 3.17 1vjzA1 TYR 242 HD2 0.06 0.01 -0.03 -0.04 7.15 7.15 1vjzA1 TYR 242 HE2 0.01 -0.03 0.02 -0.04 6.85 6.81 1vjzA1 LEU 243 H 0.21 0.60 -0.15 -0.55 8.37 8.48 1vjzA1 LEU 243 HA 0.14 0.04 0.49 -0.75 4.35 4.26 1vjzA1 LEU 243 HB2 0.11 0.10 0.16 -0.04 1.64 1.97 1vjzA1 LEU 243 HB3 0.08 -0.07 -0.02 -0.04 1.64 1.59 1vjzA1 LEU 243 HG 0.14 0.11 0.01 -0.04 1.64 1.85 1vjzA1 LEU 243 HD13 0.07 -0.04 -0.11 -0.04 0.93 0.81 1vjzA1 LEU 243 HD23 0.08 -0.01 -0.00 -0.04 0.89 0.92 1vjzA1 THR 244 H 0.08 0.52 -0.15 -0.55 8.28 8.18 1vjzA1 THR 244 HA -0.01 -0.01 0.56 -0.75 4.39 4.17 1vjzA1 THR 244 HB -0.06 0.29 0.24 -0.04 4.32 4.75 1vjzA1 THR 244 HG23 -0.15 -0.04 -0.05 -0.04 1.22 0.95 1vjzA1 TRP 245 H 0.23 0.33 -0.16 -0.55 7.97 7.82 1vjzA1 TRP 245 HA -0.04 -0.02 0.47 -0.75 4.62 4.28 1vjzA1 TRP 245 HB2 0.04 0.09 0.22 -0.04 3.23 3.54 1vjzA1 TRP 245 HB3 0.04 -0.01 -0.04 -0.04 3.23 3.18 1vjzA1 TRP 245 HD1 -0.70 0.12 -0.03 -0.04 7.22 6.56 1vjzA1 TRP 245 HE1 -0.05 0.34 -0.02 -0.04 10.20 10.43 1vjzA1 TRP 245 HE3 0.02 0.04 -0.10 -0.04 7.59 7.51 1vjzA1 TRP 245 HZ2 0.02 -0.13 -0.83 -0.04 7.44 6.46 1vjzA1 TRP 245 HZ3 0.03 -0.02 -0.29 -0.04 7.13 6.81 1vjzA1 TRP 245 HH2 0.02 -0.03 -0.33 -0.04 7.19 6.82 1vjzA1 ILE 246 H 0.22 0.54 -0.07 -0.55 8.25 8.39 1vjzA1 ILE 246 HA 0.14 0.06 0.38 -0.75 4.18 4.01 1vjzA1 ILE 246 HB 0.07 -0.02 0.16 -0.04 1.89 2.06 1vjzA1 ILE 246 HG12 0.13 0.07 0.14 -0.04 1.49 1.79 1vjzA1 ILE 246 HG13 0.08 0.07 -0.05 -0.04 1.21 1.27 1vjzA1 ILE 246 HG23 0.12 0.05 0.02 -0.04 0.93 1.08 1vjzA1 ILE 246 HD13 0.07 -0.01 0.01 -0.04 0.88 0.90 1vjzA1 LYS 247 H 0.04 0.38 -0.47 -0.55 8.42 7.82 1vjzA1 LYS 247 HA 0.01 0.01 0.58 -0.75 4.32 4.17 1vjzA1 LYS 247 HB2 -0.04 0.20 0.06 -0.04 1.87 2.05 1vjzA1 LYS 247 HB3 -0.02 -0.10 0.08 -0.04 1.79 1.71 1vjzA1 LYS 247 HG2 0.01 -0.03 0.06 -0.04 1.46 1.45 1vjzA1 LYS 247 HG3 0.00 0.17 0.13 -0.04 1.46 1.72 1vjzA1 LYS 247 HD2 -0.01 -0.05 0.03 -0.04 1.69 1.62 1vjzA1 LYS 247 HD3 -0.00 -0.04 0.01 -0.04 1.68 1.60 1vjzA1 LYS 247 HE2 -0.05 0.05 0.02 -0.04 2.99 2.97 1vjzA1 LYS 247 HE3 -0.03 -0.07 0.01 -0.04 2.99 2.86 1vjzA1 LEU 248 H 0.02 0.58 -0.27 -0.55 8.37 8.16 1vjzA1 LEU 248 HA -0.02 -0.01 0.47 -0.75 4.35 4.03 1vjzA1 LEU 248 HB2 0.09 0.18 0.08 -0.04 1.64 1.95 1vjzA1 LEU 248 HB3 0.04 -0.00 -0.05 -0.04 1.64 1.59 1vjzA1 LEU 248 HG -0.14 0.05 0.05 -0.04 1.64 1.55 1vjzA1 LEU 248 HD13 0.01 -0.04 -0.02 -0.04 0.93 0.84 1vjzA1 LEU 248 HD23 -0.07 -0.03 -0.07 -0.04 0.89 0.67 1vjzA1 ARG 249 H 0.03 0.45 -0.30 -0.55 8.46 8.09 1vjzA1 ARG 249 HA 0.01 0.17 0.37 -0.75 4.34 4.14 1vjzA1 ARG 249 HB2 0.02 0.17 0.16 -0.04 1.90 2.21 1vjzA1 ARG 249 HB3 0.00 -0.08 0.03 -0.04 1.80 1.72 1vjzA1 ARG 249 HG2 -0.00 -0.03 0.06 -0.04 1.67 1.65 1vjzA1 ARG 249 HG3 0.03 -0.01 0.14 -0.04 1.67 1.79 1vjzA1 ARG 249 HD2 0.02 0.04 0.11 -0.04 3.22 3.36 1vjzA1 ARG 249 HD3 -0.00 -0.05 0.06 -0.04 3.22 3.18 1vjzA1 GLN 250 H 0.00 0.35 -0.36 -0.55 8.47 7.91 1vjzA1 GLN 250 HA -0.00 0.03 0.44 -0.75 4.36 4.07 1vjzA1 GLN 250 HB2 -0.01 0.29 0.14 -0.04 2.15 2.53 1vjzA1 GLN 250 HB3 -0.01 -0.07 0.06 -0.04 2.02 1.96 1vjzA1 LYS 251 H -0.00 0.43 -0.41 -0.55 8.42 7.89 1vjzA1 LYS 251 HA -0.01 0.09 0.74 -0.75 4.32 4.39 1vjzA1 LYS 251 HB2 -0.01 0.17 0.14 -0.04 1.87 2.13 1vjzA1 LYS 251 HB3 -0.01 -0.06 0.14 -0.04 1.79 1.82 1vjzA1 LYS 251 HG2 -0.01 0.00 0.03 -0.04 1.46 1.43 1vjzA1 LYS 251 HG3 -0.01 -0.01 -0.12 -0.04 1.46 1.27 1vjzA1 LYS 251 HD2 -0.03 0.00 0.01 -0.04 1.69 1.63 1vjzA1 LYS 251 HD3 -0.03 0.00 -0.02 -0.04 1.68 1.59 1vjzA1 LYS 251 HE2 -0.02 -0.09 -0.06 -0.04 2.99 2.78 1vjzA1 LYS 251 HE3 -0.03 0.02 0.07 -0.04 2.99 3.01 1vjzA1 GLY 252 H -0.00 0.52 -0.50 -0.55 8.43 7.90 1vjzA1 GLY 252 HA2 -0.01 0.04 0.29 -0.51 4.01 3.82 1vjzA1 GLY 252 HA3 -0.01 -0.01 0.50 -0.51 4.01 3.99 1vjzA1 ILE 253 H 0.01 0.35 -0.21 -0.55 8.25 7.85 1vjzA1 ILE 253 HA 0.01 0.22 0.92 -0.75 4.18 4.57 1vjzA1 ILE 253 HB 0.03 -0.05 -0.04 -0.04 1.89 1.79 1vjzA1 ILE 253 HG12 0.02 0.08 -0.05 -0.04 1.49 1.50 1vjzA1 ILE 253 HG13 0.01 0.04 -0.38 -0.04 1.21 0.84 1vjzA1 ILE 253 HG23 0.07 0.04 -0.13 -0.04 0.93 0.87 1vjzA1 ILE 253 HD13 0.01 -0.05 -0.10 -0.04 0.88 0.70 1vjzA1 GLU 254 H -0.01 0.38 0.26 -0.55 8.60 8.69 1vjzA1 GLU 254 HA -0.02 0.13 0.75 -0.75 4.29 4.41 1vjzA1 GLU 254 HB2 -0.10 0.02 0.07 -0.04 2.09 2.05 1vjzA1 GLU 254 HB3 -0.10 0.00 0.08 -0.04 1.99 1.93 1vjzA1 GLU 254 HG2 -0.28 0.03 -0.01 -0.04 2.34 2.04 1vjzA1 GLU 254 HG3 -0.14 0.03 -0.02 -0.04 2.34 2.16 1vjzA1 VAL 255 H -0.02 0.27 0.22 -0.55 8.24 8.17 1vjzA1 VAL 255 HA 0.14 0.32 0.96 -0.75 4.13 4.79 1vjzA1 VAL 255 HB 0.07 0.03 0.04 -0.04 2.12 2.22 1vjzA1 VAL 255 HG13 0.05 -0.03 -0.19 -0.04 0.97 0.76 1vjzA1 VAL 255 HG23 0.30 0.02 -0.29 -0.04 0.95 0.94 1vjzA1 PHE 256 H 0.01 0.48 0.35 -0.55 8.34 8.63 1vjzA1 PHE 256 HA -0.25 0.11 0.75 -0.75 4.62 4.49 1vjzA1 PHE 256 HB2 -0.16 0.09 -0.24 -0.04 3.15 2.80 1vjzA1 PHE 256 HB3 -0.01 -0.02 -0.23 -0.04 3.06 2.75 1vjzA1 PHE 256 HD2 -0.04 -0.07 -0.25 -0.04 7.28 6.88 1vjzA1 PHE 256 HE2 -0.18 0.05 -0.44 -0.04 7.38 6.77 1vjzA1 PHE 256 HZ -0.94 0.01 -0.52 -0.04 7.32 5.83 1vjzA1 CYS 257 H -0.83 0.86 0.06 -0.55 8.50 8.05 1vjzA1 CYS 257 HA -0.53 0.11 0.80 -0.75 4.58 4.20 1vjzA1 CYS 257 HB2 -0.86 -0.02 -0.10 -0.04 2.97 1.95 1vjzA1 CYS 257 HB3 -0.62 0.11 0.17 -0.04 2.97 2.60 1vjzA1 GLY 258 H -0.32 0.36 0.05 -0.55 8.43 7.97 1vjzA1 GLY 258 HA2 -0.29 0.05 -0.03 -0.51 4.01 3.23 1vjzA1 GLY 258 HA3 0.07 -0.02 0.12 -0.51 4.01 3.67 1vjzA1 GLU 259 H -0.11 0.21 -0.23 -0.55 8.60 7.93 1vjzA1 GLU 259 HA 0.20 0.40 0.25 -0.75 4.29 4.39 1vjzA1 GLU 259 HB2 -0.06 -0.07 -0.01 -0.04 2.09 1.92 1vjzA1 GLU 259 HB3 0.13 -0.01 0.03 -0.04 1.99 2.09 1vjzA1 GLU 259 HG2 0.55 0.12 -0.05 -0.04 2.34 2.92 1vjzA1 GLU 259 HG3 0.24 -0.07 -0.51 -0.04 2.34 1.96 1vjzA1 GLY 261 HA2 0.54 -0.03 0.24 -0.51 4.01 4.26 1vjzA1 GLY 261 HA3 0.59 -0.07 0.29 -0.51 4.01 4.31 1vjzA1 ALA 262 H 0.29 0.27 0.20 -0.55 8.40 8.61 1vjzA1 ALA 262 HA -0.06 0.15 1.07 -0.75 4.34 4.74 1vjzA1 ALA 262 HB3 -0.17 0.02 -0.07 -0.04 1.41 1.14 1vjzA1 TYR 263 H -0.37 0.60 0.30 -0.55 8.29 8.27 1vjzA1 TYR 263 HA -1.07 0.06 0.37 -0.75 4.56 3.16 1vjzA1 TYR 263 HB2 -0.55 0.12 0.18 -0.04 3.06 2.77 1vjzA1 TYR 263 HB3 -0.29 0.01 0.01 -0.04 2.98 2.67 1vjzA1 TYR 263 HD2 -0.14 0.16 -0.11 -0.04 7.15 7.02 1vjzA1 TYR 263 HE2 0.12 0.10 -0.04 -0.04 6.85 6.99 1vjzA1 ASN 264 H -1.31 0.07 0.10 -0.55 8.53 6.85 1vjzA1 ASN 264 HA -0.18 0.27 0.45 -0.75 4.76 4.54 1vjzA1 ASN 264 HB2 -0.14 -0.06 0.02 -0.04 2.88 2.67 1vjzA1 ASN 264 HB3 -0.17 0.25 0.13 -0.04 2.79 2.96 1vjzA1 ASN 264 HD21 -0.12 -0.12 0.02 -0.04 7.03 6.77 1vjzA1 ASN 264 HD22 -0.08 0.46 0.10 -0.04 7.74 8.18 1vjzA1 LYS 265 H -0.32 0.12 -0.21 -0.55 8.42 7.45 1vjzA1 LYS 265 HA -0.08 0.14 0.86 -0.75 4.32 4.48 1vjzA1 LYS 265 HB2 -0.03 0.19 -0.09 -0.04 1.87 1.90 1vjzA1 LYS 265 HB3 -0.01 -0.04 0.07 -0.04 1.79 1.77 1vjzA1 LYS 265 HG2 -0.37 -0.05 -0.08 -0.04 1.46 0.91 1vjzA1 LYS 265 HG3 -0.11 0.02 -0.01 -0.04 1.46 1.32 1vjzA1 LYS 265 HD2 -0.09 -0.03 0.02 -0.04 1.69 1.55 1vjzA1 LYS 265 HD3 -0.21 0.11 -0.35 -0.04 1.68 1.18 1vjzA1 LYS 265 HE2 -0.05 -0.02 -0.00 -0.04 2.99 2.88 1vjzA1 LYS 265 HE3 -0.09 0.03 -0.01 -0.04 2.99 2.87 1vjzA1 THR 266 H -0.04 0.22 -0.19 -0.55 8.28 7.73 1vjzA1 THR 266 HA 0.02 0.13 0.65 -0.75 4.39 4.44 1vjzA1 THR 266 HB -0.04 0.05 0.05 -0.04 4.32 4.34 1vjzA1 THR 266 HG23 -0.07 -0.01 -0.02 -0.04 1.22 1.08 1vjzA1 PRO 267 HA 0.02 0.05 0.42 -0.51 4.44 4.42 1vjzA1 PRO 267 HB2 0.01 -0.14 0.04 -0.04 2.28 2.16 1vjzA1 PRO 267 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 1vjzA1 PRO 267 HG2 -0.04 0.08 0.10 -0.04 2.03 2.13 1vjzA1 PRO 267 HG3 -0.01 0.08 0.10 -0.04 2.03 2.15 1vjzA1 PRO 267 HD2 -0.07 0.08 0.21 -0.04 3.68 3.86 1vjzA1 PRO 267 HD3 -0.06 0.27 0.28 -0.04 3.65 4.09 1vjzA1 HIS 268 H 0.11 0.15 0.16 -0.55 8.41 8.28 1vjzA1 HIS 268 HA -0.02 0.18 0.22 -0.75 4.63 4.25 1vjzA1 HIS 268 HB2 -0.05 0.02 0.07 -0.04 3.26 3.26 1vjzA1 HIS 268 HB3 -0.03 0.01 0.06 -0.04 3.20 3.19 1vjzA1 HIS 268 HD2 -0.04 0.10 -0.00 -0.04 6.97 6.98 1vjzA1 HIS 268 HE1 -0.10 -0.07 -0.00 -0.04 7.75 7.53 1vjzA1 ASP 269 H 0.05 0.08 -0.19 -0.55 8.40 7.79 1vjzA1 ASP 269 HA -0.05 0.09 0.34 -0.75 4.63 4.25 1vjzA1 ASP 269 HB2 0.02 0.04 0.05 -0.04 2.71 2.78 1vjzA1 ASP 269 HB3 0.02 -0.00 0.07 -0.04 2.70 2.75 1vjzA1 VAL 270 H 0.03 0.18 -0.34 -0.55 8.24 7.57 1vjzA1 VAL 270 HA 0.14 0.05 0.39 -0.75 4.13 3.95 1vjzA1 VAL 270 HB 0.02 0.18 0.02 -0.04 2.12 2.30 1vjzA1 VAL 270 HG13 0.09 -0.01 -0.30 -0.04 0.97 0.71 1vjzA1 VAL 270 HG23 0.04 0.01 -0.07 -0.04 0.95 0.89 1vjzA1 VAL 271 H 0.02 0.47 -0.22 -0.55 8.24 7.96 1vjzA1 VAL 271 HA 0.11 0.02 0.20 -0.75 4.13 3.71 1vjzA1 VAL 271 HB 0.02 0.03 0.09 -0.04 2.12 2.21 1vjzA1 VAL 271 HG13 0.13 0.00 -0.14 -0.04 0.97 0.92 1vjzA1 VAL 271 HG23 0.01 0.06 -0.12 -0.04 0.95 0.87 1vjzA1 LEU 272 H -0.09 0.55 -0.14 -0.55 8.37 8.14 1vjzA1 LEU 272 HA -0.08 0.04 0.23 -0.75 4.35 3.79 1vjzA1 LEU 272 HB2 -0.15 0.02 0.07 -0.04 1.64 1.54 1vjzA1 LEU 272 HB3 -0.12 -0.01 -0.01 -0.04 1.64 1.46 1vjzA1 LEU 272 HG -0.57 0.16 0.07 -0.04 1.64 1.26 1vjzA1 LEU 272 HD13 -0.40 -0.03 -0.02 -0.04 0.93 0.44 1vjzA1 LEU 272 HD23 -0.16 0.00 -0.08 -0.04 0.89 0.62 1vjzA1 LYS 273 H 0.03 0.52 -0.20 -0.55 8.42 8.22 1vjzA1 LYS 273 HA 0.05 0.01 0.52 -0.75 4.32 4.15 1vjzA1 LYS 273 HB2 0.12 0.05 0.15 -0.04 1.87 2.15 1vjzA1 LYS 273 HB3 0.25 0.04 0.15 -0.04 1.79 2.20 1vjzA1 LYS 273 HG2 0.55 -0.07 -0.20 -0.04 1.46 1.70 1vjzA1 LYS 273 HG3 0.18 -0.05 0.04 -0.04 1.46 1.59 1vjzA1 LYS 273 HD2 0.13 -0.03 0.02 -0.04 1.69 1.77 1vjzA1 LYS 273 HD3 0.25 0.19 -0.01 -0.04 1.68 2.07 1vjzA1 LYS 273 HE2 0.13 -0.09 -0.04 -0.04 2.99 2.96 1vjzA1 LYS 273 HE3 0.09 -0.03 0.01 -0.04 2.99 3.02 1vjzA1 TRP 274 H 0.10 0.67 -0.06 -0.55 7.97 8.13 1vjzA1 TRP 274 HA -1.28 -0.09 0.42 -0.75 4.62 2.91 1vjzA1 TRP 274 HB2 -1.17 -0.12 0.06 -0.04 3.23 1.97 1vjzA1 TRP 274 HB3 -0.43 0.19 0.10 -0.04 3.23 3.06 1vjzA1 TRP 274 HD1 -2.52 -0.16 0.01 -0.04 7.22 4.51 1vjzA1 TRP 274 HE1 -0.48 0.37 0.15 -0.04 10.20 10.20 1vjzA1 TRP 274 HE3 -0.22 0.10 -0.03 -0.04 7.59 7.41 1vjzA1 TRP 274 HZ2 -0.14 -0.02 -0.29 -0.04 7.44 6.95 1vjzA1 TRP 274 HZ3 -0.06 -0.08 -0.14 -0.04 7.13 6.82 1vjzA1 TRP 274 HH2 -0.01 0.39 0.05 -0.04 7.19 7.59 1vjzA1 LEU 275 H -0.05 0.84 -0.04 -0.55 8.37 8.57 1vjzA1 LEU 275 HA -1.26 0.02 0.26 -0.75 4.35 2.60 1vjzA1 LEU 275 HB2 -0.02 0.07 0.04 -0.04 1.64 1.68 1vjzA1 LEU 275 HB3 -0.18 0.01 0.05 -0.04 1.64 1.48 1vjzA1 LEU 275 HG -0.31 -0.01 -0.17 -0.04 1.64 1.11 1vjzA1 LEU 275 HD13 -0.45 -0.01 0.01 -0.04 0.93 0.44 1vjzA1 LEU 275 HD23 -0.04 -0.01 -0.09 -0.04 0.89 0.72 1vjzA1 GLU 276 H -0.26 0.49 -0.34 -0.55 8.60 7.94 1vjzA1 GLU 276 HA -0.43 0.05 0.26 -0.75 4.29 3.42 1vjzA1 GLU 276 HB2 -0.10 0.04 0.11 -0.04 2.09 2.09 1vjzA1 GLU 276 HB3 -0.10 0.05 0.15 -0.04 1.99 2.05 1vjzA1 GLU 276 HG2 -0.09 -0.05 -0.19 -0.04 2.34 1.98 1vjzA1 GLU 276 HG3 -0.23 0.01 0.03 -0.04 2.34 2.10 1vjzA1 ASP 277 H -0.22 0.49 -0.03 -0.55 8.40 8.09 1vjzA1 ASP 277 HA -0.12 -0.01 0.52 -0.75 4.63 4.26 1vjzA1 ASP 277 HB2 -0.10 0.18 0.19 -0.04 2.71 2.93 1vjzA1 ASP 277 HB3 0.11 -0.11 0.01 -0.04 2.70 2.67 1vjzA1 LEU 278 H -0.81 0.63 -0.14 -0.55 8.37 7.50 1vjzA1 LEU 278 HA -0.62 -0.06 0.38 -0.75 4.35 3.30 1vjzA1 LEU 278 HB2 -1.27 -0.02 0.05 -0.04 1.64 0.36 1vjzA1 LEU 278 HB3 -1.21 0.14 0.11 -0.04 1.64 0.64 1vjzA1 LEU 278 HG -1.58 0.02 -0.25 -0.04 1.64 -0.21 1vjzA1 LEU 278 HD13 -0.78 -0.03 0.02 -0.04 0.93 0.10 1vjzA1 LEU 278 HD23 -0.61 0.00 -0.05 -0.04 0.89 0.20 1vjzA1 LEU 279 H -0.73 0.76 -0.01 -0.55 8.37 7.84 1vjzA1 LEU 279 HA -0.52 0.03 0.38 -0.75 4.35 3.48 1vjzA1 LEU 279 HB2 -0.79 0.05 0.12 -0.04 1.64 0.97 1vjzA1 LEU 279 HB3 -0.58 0.02 -0.02 -0.04 1.64 1.02 1vjzA1 LEU 279 HG -0.60 0.04 0.02 -0.04 1.64 1.06 1vjzA1 LEU 279 HD13 -0.26 -0.01 -0.20 -0.04 0.93 0.42 1vjzA1 LEU 279 HD23 -0.83 0.00 -0.02 -0.04 0.89 0.00 1vjzA1 GLU 280 H -0.58 0.51 -0.31 -0.55 8.60 7.68 1vjzA1 GLU 280 HA -0.19 0.06 0.52 -0.75 4.29 3.92 1vjzA1 GLU 280 HB2 -0.40 0.22 0.16 -0.04 2.09 2.03 1vjzA1 GLU 280 HB3 -0.16 -0.01 0.14 -0.04 1.99 1.92 1vjzA1 GLU 280 HG2 0.15 0.00 0.10 -0.04 2.34 2.54 1vjzA1 GLU 280 HG3 0.11 -0.03 0.01 -0.04 2.34 2.39 1vjzA1 ILE 281 H -0.24 0.49 -0.06 -0.55 8.25 7.89 1vjzA1 ILE 281 HA 0.02 -0.02 0.53 -0.75 4.18 3.95 1vjzA1 ILE 281 HB -0.25 0.20 0.16 -0.04 1.89 1.95 1vjzA1 ILE 281 HG12 0.05 -0.09 0.04 -0.04 1.49 1.45 1vjzA1 ILE 281 HG13 -0.07 0.20 0.13 -0.04 1.21 1.42 1vjzA1 ILE 281 HG23 0.18 -0.02 -0.13 -0.04 0.93 0.92 1vjzA1 ILE 281 HD13 0.10 -0.04 -0.07 -0.04 0.88 0.83 1vjzA1 PHE 282 H -0.25 0.57 -0.08 -0.55 8.34 8.03 1vjzA1 PHE 282 HA -0.12 -0.06 0.41 -0.75 4.62 4.09 1vjzA1 PHE 282 HB2 -0.15 0.07 0.14 -0.04 3.15 3.16 1vjzA1 PHE 282 HB3 0.00 0.33 0.01 -0.04 3.06 3.37 1vjzA1 PHE 282 HD2 -0.28 -0.04 -0.13 -0.04 7.28 6.78 1vjzA1 PHE 282 HE2 -1.16 -0.05 -0.10 -0.04 7.38 6.02 1vjzA1 PHE 282 HZ -0.64 -0.02 -0.15 -0.04 7.32 6.47 1vjzA1 LYS 283 H 0.09 0.46 -0.24 -0.55 8.42 8.18 1vjzA1 LYS 283 HA 0.14 0.09 0.40 -0.75 4.32 4.19 1vjzA1 LYS 283 HB2 0.25 0.17 0.15 -0.04 1.87 2.40 1vjzA1 LYS 283 HB3 0.18 -0.02 0.17 -0.04 1.79 2.08 1vjzA1 LYS 283 HG2 0.11 -0.06 -0.07 -0.04 1.46 1.40 1vjzA1 LYS 283 HG3 0.15 0.05 0.05 -0.04 1.46 1.68 1vjzA1 LYS 283 HD2 0.22 0.04 0.05 -0.04 1.69 1.96 1vjzA1 LYS 283 HD3 0.18 -0.06 0.00 -0.04 1.68 1.76 1vjzA1 LYS 283 HE2 -0.00 -0.04 0.02 -0.04 2.99 2.93 1vjzA1 LYS 283 HE3 0.05 -0.06 -0.01 -0.04 2.99 2.93 1vjzA1 THR 284 H 0.08 0.55 -0.04 -0.55 8.28 8.32 1vjzA1 THR 284 HA 0.06 -0.02 0.48 -0.75 4.39 4.16 1vjzA1 THR 284 HB 0.06 0.08 0.27 -0.04 4.32 4.69 1vjzA1 THR 284 HG23 0.05 -0.04 -0.08 -0.04 1.22 1.12 1vjzA1 LEU 285 H 0.09 0.66 -0.21 -0.55 8.37 8.36 1vjzA1 LEU 285 HA 0.06 0.06 0.55 -0.75 4.35 4.26 1vjzA1 LEU 285 HB2 0.10 0.03 -0.01 -0.04 1.64 1.73 1vjzA1 LEU 285 HB3 0.09 -0.05 0.06 -0.04 1.64 1.69 1vjzA1 LEU 285 HG 0.12 0.12 0.00 -0.04 1.64 1.84 1vjzA1 LEU 285 HD13 0.20 -0.02 -0.16 -0.04 0.93 0.90 1vjzA1 LEU 285 HD23 0.09 -0.02 -0.13 -0.04 0.89 0.79 1vjzA1 ASN 286 H 0.06 0.27 -0.64 -0.55 8.53 7.67 1vjzA1 ASN 286 HA 0.02 0.05 0.31 -0.75 4.76 4.39 1vjzA1 ASN 286 HB2 0.01 -0.02 -0.15 -0.04 2.88 2.68 1vjzA1 ASN 286 HB3 -0.01 0.08 0.18 -0.04 2.79 2.99 1vjzA1 ASN 286 HD21 -0.07 -0.03 0.07 -0.04 7.03 6.96 1vjzA1 ASN 286 HD22 -0.05 -0.00 0.10 -0.04 7.74 7.75 1vjzA1 ILE 287 H 0.00 0.69 0.03 -0.55 8.25 8.42 1vjzA1 ILE 287 HA -0.14 0.16 0.83 -0.75 4.18 4.28 1vjzA1 ILE 287 HB -0.40 -0.08 0.11 -0.04 1.89 1.47 1vjzA1 ILE 287 HG12 -0.11 0.01 -0.12 -0.04 1.49 1.23 1vjzA1 ILE 287 HG13 -0.04 0.10 -0.29 -0.04 1.21 0.95 1vjzA1 ILE 287 HG23 -0.84 0.02 -0.19 -0.04 0.93 -0.13 1vjzA1 ILE 287 HD13 -0.02 -0.03 -0.09 -0.04 0.88 0.70 1vjzA1 GLY 288 H -0.06 0.18 0.22 -0.55 8.43 8.22 1vjzA1 GLY 288 HA2 -0.05 0.17 0.51 -0.51 4.01 4.13 1vjzA1 GLY 288 HA3 0.18 -0.06 0.39 -0.51 4.01 4.00 1vjzA1 PHE 289 H -0.41 0.51 0.32 -0.55 8.34 8.21 1vjzA1 PHE 289 HA -0.47 0.21 0.88 -0.75 4.62 4.49 1vjzA1 PHE 289 HB2 -0.02 -0.06 -0.05 -0.04 3.15 2.97 1vjzA1 PHE 289 HB3 -0.03 0.06 -0.20 -0.04 3.06 2.84 1vjzA1 PHE 289 HD2 0.02 0.03 -0.21 -0.04 7.28 7.09 1vjzA1 PHE 289 HE2 0.08 0.15 -0.01 -0.04 7.38 7.56 1vjzA1 PHE 289 HZ 0.24 0.11 0.01 -0.04 7.32 7.64 1vjzA1 ALA 290 H -0.02 0.43 -0.01 -0.55 8.40 8.25 1vjzA1 ALA 290 HA 0.17 0.18 0.14 -0.75 4.34 4.07 1vjzA1 ALA 290 HB3 0.39 0.02 -0.36 -0.04 1.41 1.41 1vjzA1 LEU 291 H 0.02 0.59 0.19 -0.55 8.37 8.62 1vjzA1 LEU 291 HA 0.23 0.04 0.62 -0.75 4.35 4.49 1vjzA1 LEU 291 HB2 -0.01 0.03 0.17 -0.04 1.64 1.79 1vjzA1 LEU 291 HB3 0.22 0.02 0.14 -0.04 1.64 1.98 1vjzA1 LEU 291 HG 0.37 -0.07 0.12 -0.04 1.64 2.01 1vjzA1 LEU 291 HD13 0.19 -0.00 0.11 -0.04 0.93 1.19 1vjzA1 LEU 291 HD23 0.33 0.02 0.08 -0.04 0.89 1.28 1vjzA1 TRP 292 H 0.50 0.21 0.22 -0.55 7.97 8.35 1vjzA1 TRP 292 HA 0.14 0.08 0.29 -0.75 4.62 4.38 1vjzA1 TRP 292 HB2 0.16 0.02 0.09 -0.04 3.23 3.46 1vjzA1 TRP 292 HB3 0.06 0.01 0.04 -0.04 3.23 3.31 1vjzA1 TRP 292 HD1 -1.20 -0.03 -0.15 -0.04 7.22 5.80 1vjzA1 TRP 292 HE1 -0.54 -0.06 -0.08 -0.04 10.20 9.49 1vjzA1 TRP 292 HE3 0.13 0.09 0.03 -0.04 7.59 7.80 1vjzA1 TRP 292 HZ2 -0.69 -0.05 -0.05 -0.04 7.44 6.61 1vjzA1 TRP 292 HZ3 0.19 0.03 -0.06 -0.04 7.13 7.25 1vjzA1 TRP 292 HH2 -0.01 -0.02 -0.04 -0.04 7.19 7.08 1vjzA1 ASN 293 H 0.33 0.25 -0.35 -0.55 8.53 8.22 1vjzA1 ASN 293 HA -0.17 0.32 0.76 -0.75 4.76 4.91 1vjzA1 ASN 293 HB2 0.18 -0.05 -0.57 -0.04 2.88 2.39 1vjzA1 ASN 293 HB3 -0.00 0.10 -0.55 -0.04 2.79 2.30 1vjzA1 ASN 293 HD21 -1.03 -0.07 -0.15 -0.04 7.03 5.74 1vjzA1 ASN 293 HD22 -0.96 0.58 -0.03 -0.04 7.74 7.29 1vjzA1 PHE 294 H 0.09 0.18 0.08 -0.55 8.34 8.14 1vjzA1 PHE 294 HA -0.46 0.14 0.71 -0.75 4.62 4.27 1vjzA1 PHE 294 HB2 -0.43 0.11 0.03 -0.04 3.15 2.81 1vjzA1 PHE 294 HB3 -0.22 -0.16 0.22 -0.04 3.06 2.85 1vjzA1 PHE 294 HD2 -1.39 -0.04 0.01 -0.04 7.28 5.82 1vjzA1 PHE 294 HE2 0.06 -0.00 -0.05 -0.04 7.38 7.35 1vjzA1 PHE 294 HZ 0.28 -0.02 -0.01 -0.04 7.32 7.53 1vjzA1 ARG 295 H 0.12 0.10 0.17 -0.55 8.46 8.29 1vjzA1 ARG 295 HA -0.09 0.22 0.85 -0.75 4.34 4.57 1vjzA1 ARG 295 HB2 0.06 -0.07 0.16 -0.04 1.90 2.02 1vjzA1 ARG 295 HB3 0.06 0.05 -0.04 -0.04 1.80 1.83 1vjzA1 ARG 295 HG2 0.05 -0.01 -0.05 -0.04 1.67 1.62 1vjzA1 ARG 295 HG3 0.02 -0.02 -0.05 -0.04 1.67 1.58 1vjzA1 ARG 295 HD2 0.21 0.02 -0.02 -0.04 3.22 3.39 1vjzA1 ARG 295 HD3 -0.03 0.02 -0.04 -0.04 3.22 3.13 1vjzA1 GLY 296 H 0.01 0.72 0.10 -0.55 8.43 8.71 1vjzA1 GLY 296 HA2 0.03 0.08 0.28 -0.51 4.01 3.89 1vjzA1 GLY 296 HA3 0.01 0.11 0.77 -0.51 4.01 4.39 1vjzA1 PRO 297 HA 0.07 0.27 0.40 -0.51 4.44 4.67 1vjzA1 PRO 297 HB2 0.55 -0.02 0.07 -0.04 2.28 2.84 1vjzA1 PRO 297 HB3 0.21 0.00 0.12 -0.04 2.02 2.31 1vjzA1 PRO 297 HG2 0.26 0.01 0.09 -0.04 2.03 2.35 1vjzA1 PRO 297 HG3 0.13 0.09 0.08 -0.04 2.03 2.29 1vjzA1 PRO 297 HD2 0.16 0.09 0.16 -0.04 3.68 4.05 1vjzA1 PRO 297 HD3 0.07 0.11 0.23 -0.04 3.65 4.02 1vjzA1 PHE 298 H 0.52 0.04 -0.26 -0.55 8.34 8.08 1vjzA1 PHE 298 HA 0.24 0.44 0.73 -0.75 4.62 5.28 1vjzA1 PHE 298 HB2 0.35 -0.06 -0.14 -0.04 3.15 3.26 1vjzA1 PHE 298 HB3 0.41 -0.07 0.05 -0.04 3.06 3.42 1vjzA1 PHE 298 HD2 0.41 -0.07 -0.23 -0.04 7.28 7.35 1vjzA1 PHE 298 HE2 0.11 0.07 -0.16 -0.04 7.38 7.36 1vjzA1 PHE 298 HZ -0.39 -0.02 -0.05 -0.04 7.32 6.83 1vjzA1 GLY 299 H 0.18 0.45 -0.55 -0.55 8.43 7.96 1vjzA1 GLY 299 HA2 0.23 0.33 0.41 -0.51 4.01 4.47 1vjzA1 GLY 299 HA3 0.09 -0.02 -0.15 -0.51 4.01 3.42 1vjzA1 ILE 300 H -0.04 0.29 0.23 -0.55 8.25 8.18 1vjzA1 ILE 300 HA 0.02 0.14 0.85 -0.75 4.18 4.44 1vjzA1 ILE 300 HB -0.18 -0.02 0.18 -0.04 1.89 1.83 1vjzA1 ILE 300 HG12 -0.26 0.05 0.16 -0.04 1.49 1.40 1vjzA1 ILE 300 HG13 -0.47 -0.05 -0.10 -0.04 1.21 0.55 1vjzA1 ILE 300 HG23 0.10 0.02 0.06 -0.04 0.93 1.07 1vjzA1 ILE 300 HD13 -0.22 0.00 -0.01 -0.04 0.88 0.62 1vjzA1 LEU 301 H -0.14 0.47 0.13 -0.55 8.37 8.29 1vjzA1 LEU 301 HA -0.02 0.29 1.17 -0.75 4.35 5.04 1vjzA1 LEU 301 HB2 -0.27 0.00 0.02 -0.04 1.64 1.35 1vjzA1 LEU 301 HB3 0.00 -0.07 -0.01 -0.04 1.64 1.52 1vjzA1 LEU 301 HG -0.30 0.03 -0.37 -0.04 1.64 0.96 1vjzA1 LEU 301 HD13 -0.55 0.01 -0.14 -0.04 0.93 0.20 1vjzA1 LEU 301 HD23 -0.00 0.00 -0.20 -0.04 0.89 0.65 1vjzA1 ASP 302 H -0.08 0.74 0.36 -0.55 8.40 8.87 1vjzA1 ASP 302 HA -0.19 -0.01 0.40 -0.75 4.63 4.07 1vjzA1 ASP 302 HB2 0.03 0.08 -0.07 -0.04 2.71 2.71 1vjzA1 ASP 302 HB3 -0.01 0.03 0.18 -0.04 2.70 2.86 1vjzA1 SER 303 H -0.04 0.07 -0.28 -0.55 8.46 7.67 1vjzA1 SER 303 HA 0.04 0.15 0.05 -0.75 4.49 3.97 1vjzA1 SER 303 HB2 0.07 0.15 0.03 -0.04 3.95 4.16 1vjzA1 SER 303 HB3 0.09 0.20 -0.20 -0.04 3.93 3.99 1vjzA1 GLU 304 H -0.16 -0.04 -0.23 -0.55 8.60 7.63 1vjzA1 GLU 304 HA -0.06 -0.00 0.20 -0.75 4.29 3.67 1vjzA1 GLU 304 HB2 -0.02 0.19 -0.28 -0.04 2.09 1.93 1vjzA1 GLU 304 HB3 -0.03 -0.02 0.13 -0.04 1.99 2.03 1vjzA1 GLU 304 HG2 -0.07 -0.03 -0.07 -0.04 2.34 2.13 1vjzA1 GLU 304 HG3 -0.05 0.09 -0.31 -0.04 2.34 2.03 1vjzA1 ARG 305 H 0.26 -0.03 -0.24 -0.55 8.46 7.90 1vjzA1 ARG 305 HA -0.02 0.34 0.79 -0.75 4.34 4.69 1vjzA1 ARG 305 HB2 -0.05 -0.11 0.04 -0.04 1.90 1.75 1vjzA1 ARG 305 HB3 -0.09 -0.11 -0.02 -0.04 1.80 1.54 1vjzA1 ARG 305 HG2 -0.04 0.15 0.03 -0.04 1.67 1.76 1vjzA1 ARG 305 HG3 0.03 0.04 -0.17 -0.04 1.67 1.54 1vjzA1 ARG 305 HD2 -0.05 -0.09 -0.06 -0.04 3.22 2.98 1vjzA1 ARG 305 HD3 -0.02 -0.09 -0.05 -0.04 3.22 3.01 1vjzA1 LYS 306 H -0.02 0.28 0.16 -0.55 8.42 8.29 1vjzA1 LYS 306 HA 0.03 0.13 0.34 -0.75 4.32 4.06 1vjzA1 LYS 306 HB2 -0.00 -0.01 0.13 -0.04 1.87 1.95 1vjzA1 LYS 306 HB3 -0.01 0.06 0.08 -0.04 1.79 1.88 1vjzA1 LYS 306 HG2 -0.02 0.04 0.09 -0.04 1.46 1.53 1vjzA1 LYS 306 HG3 -0.01 -0.02 -0.12 -0.04 1.46 1.26 1vjzA1 ASP 307 H -0.06 0.05 -0.45 -0.55 8.40 7.38 1vjzA1 ASP 307 HA -0.05 0.26 0.81 -0.75 4.63 4.91 1vjzA1 ASP 307 HB2 -0.02 -0.00 0.15 -0.04 2.71 2.80 1vjzA1 ASP 307 HB3 -0.02 0.04 -0.07 -0.04 2.70 2.61 1vjzA1 VAL 308 H -0.16 0.36 -0.26 -0.55 8.24 7.63 1vjzA1 VAL 308 HA -0.37 0.14 0.88 -0.75 4.13 4.02 1vjzA1 VAL 308 HB -0.88 0.05 0.00 -0.04 2.12 1.25 1vjzA1 VAL 308 HG13 -0.92 -0.01 -0.24 -0.04 0.97 -0.24 1vjzA1 VAL 308 HG23 -0.94 -0.01 -0.15 -0.04 0.95 -0.19 1vjzA1 GLU 309 H -0.19 0.17 0.05 -0.55 8.60 8.08 1vjzA1 GLU 309 HA -0.05 0.14 0.79 -0.75 4.29 4.42 1vjzA1 GLU 309 HB2 -0.05 0.00 0.09 -0.04 2.09 2.09 1vjzA1 GLU 309 HB3 -0.07 -0.03 0.20 -0.04 1.99 2.05 1vjzA1 TYR 310 H 0.13 0.19 -0.04 -0.55 8.29 8.02 1vjzA1 TYR 310 HA -0.04 0.15 0.41 -0.75 4.56 4.32 1vjzA1 TYR 310 HB2 -0.02 0.00 0.00 -0.04 3.06 3.00 1vjzA1 TYR 310 HB3 -0.01 -0.04 -0.08 -0.04 2.98 2.81 1vjzA1 TYR 310 HD2 -0.04 0.04 -0.39 -0.04 7.15 6.71 1vjzA1 TYR 310 HE2 -0.06 0.19 -0.07 -0.04 6.85 6.86 1vjzA1 GLU 311 H 0.12 0.62 0.39 -0.55 8.60 9.18 1vjzA1 GLU 311 HA 0.07 0.11 0.78 -0.75 4.29 4.49 1vjzA1 GLU 311 HB2 0.03 0.00 0.13 -0.04 2.09 2.21 1vjzA1 GLU 311 HB3 0.07 -0.03 0.15 -0.04 1.99 2.13 1vjzA1 GLU 311 HG2 0.15 0.21 -0.09 -0.04 2.34 2.57 1vjzA1 GLU 311 HG3 0.07 -0.03 0.08 -0.04 2.34 2.43 1vjzA1 GLU 312 H 0.07 0.14 0.16 -0.55 8.60 8.42 1vjzA1 GLU 312 HA 0.08 0.19 0.62 -0.75 4.29 4.42 1vjzA1 GLU 312 HB2 0.02 0.00 0.14 -0.04 2.09 2.21 1vjzA1 GLU 312 HB3 -0.01 -0.00 0.14 -0.04 1.99 2.07 1vjzA1 GLU 312 HG2 0.01 0.08 0.03 -0.04 2.34 2.41 1vjzA1 GLU 312 HG3 -0.02 0.03 0.02 -0.04 2.34 2.33 1vjzA1 TRP 313 H 0.18 0.72 0.13 -0.55 7.97 8.46 1vjzA1 TRP 313 HA -0.19 0.17 0.72 -0.75 4.62 4.57 1vjzA1 TRP 313 HB2 -0.02 0.04 -0.21 -0.04 3.23 3.00 1vjzA1 TRP 313 HB3 -0.07 -0.08 -0.04 -0.04 3.23 3.00 1vjzA1 TRP 313 HD1 -1.27 -0.07 -0.11 -0.04 7.22 5.74 1vjzA1 TRP 313 HE1 -3.09 0.02 -0.08 -0.04 10.20 7.01 1vjzA1 TRP 313 HE3 0.01 0.04 0.01 -0.04 7.59 7.62 1vjzA1 TRP 313 HZ2 -0.54 0.06 -0.05 -0.04 7.44 6.87 1vjzA1 TRP 313 HZ3 0.15 -0.00 -0.01 -0.04 7.13 7.22 1vjzA1 TRP 313 HH2 0.20 0.05 -0.03 -0.04 7.19 7.37 1vjzA1 TYR 314 H -0.60 0.20 -0.03 -0.55 8.29 7.31 1vjzA1 TYR 314 HA -0.15 0.05 0.31 -0.75 4.56 4.01 1vjzA1 TYR 314 HB2 -0.26 0.13 -0.12 -0.04 3.06 2.76 1vjzA1 TYR 314 HB3 0.10 0.01 0.17 -0.04 2.98 3.22 1vjzA1 TYR 314 HD2 -1.48 -0.01 -0.13 -0.04 7.15 5.49 1vjzA1 TYR 314 HE2 -1.29 0.04 -0.03 -0.04 6.85 5.52 1vjzA1 GLY 315 H -0.00 0.03 -0.17 -0.55 8.43 7.74 1vjzA1 GLY 315 HA2 0.01 -0.01 0.29 -0.51 4.01 3.78 1vjzA1 GLY 315 HA3 0.05 0.14 0.56 -0.51 4.01 4.25 1vjzA1 HIS 316 H 0.31 0.54 -0.56 -0.55 8.41 8.15 1vjzA1 HIS 316 HA 0.07 0.17 0.83 -0.75 4.63 4.94 1vjzA1 HIS 316 HB2 0.23 0.22 0.03 -0.04 3.26 3.70 1vjzA1 HIS 316 HB3 0.13 -0.15 0.07 -0.04 3.20 3.21 1vjzA1 HIS 316 HD2 0.41 0.23 -0.10 -0.04 6.97 7.46 1vjzA1 HIS 316 HE1 0.14 -0.03 -0.03 -0.04 7.75 7.79 1vjzA1 LYS 317 H 0.09 0.13 0.16 -0.55 8.42 8.24 1vjzA1 LYS 317 HA 0.07 0.31 0.82 -0.75 4.32 4.77 1vjzA1 LYS 317 HB2 -0.34 -0.13 0.21 -0.04 1.87 1.57 1vjzA1 LYS 317 HB3 -0.64 0.01 -0.01 -0.04 1.79 1.10 1vjzA1 LYS 317 HG2 -0.05 0.08 -0.15 -0.04 1.46 1.29 1vjzA1 LYS 317 HG3 -0.10 0.02 -0.21 -0.04 1.46 1.13 1vjzA1 LYS 317 HD2 -0.40 -0.07 -0.01 -0.04 1.69 1.17 1vjzA1 LYS 317 HD3 -0.27 0.02 -0.04 -0.04 1.68 1.34 1vjzA1 LYS 317 HE2 -0.10 0.02 -0.05 -0.04 2.99 2.82 1vjzA1 LYS 317 HE3 -0.10 0.01 -0.03 -0.04 2.99 2.83 1vjzA1 LEU 318 H 0.17 0.80 0.30 -0.55 8.37 9.10 1vjzA1 LEU 318 HA 0.03 0.26 0.96 -0.75 4.35 4.85 1vjzA1 LEU 318 HB2 -0.02 -0.01 -0.08 -0.04 1.64 1.48 1vjzA1 LEU 318 HB3 0.05 -0.01 0.05 -0.04 1.64 1.69 1vjzA1 LEU 318 HG -0.23 -0.10 -0.44 -0.04 1.64 0.82 1vjzA1 LEU 318 HD13 -0.50 0.05 -0.08 -0.04 0.93 0.36 1vjzA1 LEU 318 HD23 -0.60 0.01 -0.10 -0.04 0.89 0.16 1vjzA1 ASP 319 H 0.02 0.93 0.34 -0.55 8.40 9.14 1vjzA1 ASP 319 HA -0.16 -0.01 0.68 -0.75 4.63 4.38 1vjzA1 ASP 319 HB2 0.05 -0.06 0.08 -0.04 2.71 2.73 1vjzA1 ASP 319 HB3 0.00 0.14 0.33 -0.04 2.70 3.14 1vjzA1 ARG 320 H -0.09 0.24 0.11 -0.55 8.46 8.17 1vjzA1 ARG 320 HA -0.23 0.12 0.29 -0.75 4.34 3.76 1vjzA1 ARG 320 HB2 -0.10 0.01 0.06 -0.04 1.90 1.83 1vjzA1 ARG 320 HB3 -0.07 -0.02 0.12 -0.04 1.80 1.79 1vjzA1 ARG 320 HG2 -0.06 -0.01 -0.03 -0.04 1.67 1.54 1vjzA1 ARG 320 HG3 -0.09 -0.01 -0.23 -0.04 1.67 1.31 1vjzA1 ARG 320 HD2 -0.12 0.02 -0.02 -0.04 3.22 3.07 1vjzA1 ARG 320 HD3 -0.25 0.01 0.06 -0.04 3.22 3.00 1vjzA1 LYS 321 H -0.04 0.02 -0.18 -0.55 8.42 7.67 1vjzA1 LYS 321 HA -0.04 0.09 0.21 -0.75 4.32 3.82 1vjzA1 LYS 321 HB2 0.09 -0.02 0.08 -0.04 1.87 1.97 1vjzA1 LYS 321 HB3 -0.02 0.04 0.08 -0.04 1.79 1.85 1vjzA1 LYS 321 HG2 -0.02 0.04 0.01 -0.04 1.46 1.45 1vjzA1 LYS 321 HG3 -0.00 -0.02 0.02 -0.04 1.46 1.42 1vjzA1 LYS 321 HD2 -0.02 0.01 0.01 -0.04 1.69 1.65 1vjzA1 LYS 321 HD3 -0.01 0.02 0.01 -0.04 1.68 1.65 1vjzA1 LYS 321 HE2 0.06 -0.02 0.03 -0.04 2.99 3.02 1vjzA1 LYS 321 HE3 0.06 -0.01 0.01 -0.04 2.99 3.00 1vjzA1 LEU 323 HA -0.04 -0.05 0.34 -0.75 4.35 3.85 1vjzA1 LEU 323 HB2 -0.45 -0.04 0.09 -0.04 1.64 1.20 1vjzA1 LEU 323 HB3 -0.38 0.00 0.14 -0.04 1.64 1.36 1vjzA1 LEU 323 HG -0.50 0.02 -0.28 -0.04 1.64 0.84 1vjzA1 LEU 323 HD13 -0.32 -0.00 0.01 -0.04 0.93 0.57 1vjzA1 LEU 323 HD23 -1.87 -0.02 -0.05 -0.04 0.89 -1.09 1vjzA1 GLU 324 H -0.12 0.76 -0.48 -0.55 8.60 8.22 1vjzA1 GLU 324 HA -0.08 0.03 0.31 -0.75 4.29 3.80 1vjzA1 GLU 324 HB2 -0.06 0.05 0.09 -0.04 2.09 2.13 1vjzA1 GLU 324 HB3 -0.05 -0.06 0.02 -0.04 1.99 1.87 1vjzA1 GLU 324 HG2 -0.13 0.11 0.02 -0.04 2.34 2.30 1vjzA1 GLU 324 HG3 -0.06 -0.09 -0.02 -0.04 2.34 2.13 1vjzA1 LEU 325 H -0.02 0.52 0.24 -0.55 8.37 8.57 1vjzA1 LEU 325 HA 0.06 0.02 0.51 -0.75 4.35 4.19 1vjzA1 LEU 325 HB2 -0.01 0.06 0.12 -0.04 1.64 1.76 1vjzA1 LEU 325 HB3 -0.01 -0.02 -0.01 -0.04 1.64 1.56 1vjzA1 LEU 325 HG -0.04 0.04 -0.27 -0.04 1.64 1.33 1vjzA1 LEU 325 HD13 0.10 -0.02 0.01 -0.04 0.93 0.98 1vjzA1 LEU 325 HD23 -0.10 -0.02 -0.05 -0.04 0.89 0.68 1vjzA1 LEU 326 H 0.07 0.16 -0.18 -0.55 8.37 7.87 1vjzA1 LEU 326 HA 0.08 0.03 0.43 -0.75 4.35 4.13 1vjzA1 LEU 326 HB2 0.34 0.16 0.14 -0.04 1.64 2.23 1vjzA1 LEU 326 HB3 0.52 0.02 -0.00 -0.04 1.64 2.13 1vjzA1 LEU 326 HG 0.03 -0.10 -0.00 -0.04 1.64 1.52 1vjzA1 LEU 326 HD13 0.10 0.01 0.03 -0.04 0.93 1.02 1vjzA1 LEU 326 HD23 -0.20 0.00 -0.02 -0.04 0.89 0.63 1vjzA1 ARG 327 H 0.10 0.41 -0.21 -0.55 8.46 8.21 1vjzA1 ARG 327 HA -0.03 0.12 0.22 -0.75 4.34 3.90 1vjzA1 ARG 327 HB2 -0.02 -0.02 0.08 -0.04 1.90 1.89 1vjzA1 ARG 327 HB3 -0.04 -0.01 0.04 -0.04 1.80 1.74 1vjzA1 ARG 327 HG2 -0.10 0.21 0.03 -0.04 1.67 1.76 1vjzA1 ARG 327 HG3 0.11 0.10 0.01 -0.04 1.67 1.86 1vjzA1 ARG 327 HD2 -0.28 -0.09 -0.06 -0.04 3.22 2.75 1vjzA1 ARG 327 HD3 -0.12 -0.10 -0.09 -0.04 3.22 2.87 1vjzA1 LYS 328 H 0.01 0.37 -0.27 -0.55 8.42 7.98 1vjzA1 LYS 328 HA -0.13 -0.01 0.46 -0.75 4.32 3.89 1vjzA1 LYS 328 HB2 -0.09 0.11 0.18 -0.04 1.87 2.03 1vjzA1 LYS 328 HB3 -0.29 0.09 0.02 -0.04 1.79 1.57 1vjzA1 LYS 328 HG2 -0.48 -0.01 0.03 -0.04 1.46 0.96 1vjzA1 LYS 328 HG3 -0.18 -0.05 0.07 -0.04 1.46 1.26 1vjzA1 LYS 328 HD2 -0.11 -0.08 -0.00 -0.04 1.69 1.46 1vjzA1 LYS 328 HD3 -0.09 0.02 0.00 -0.04 1.68 1.58 1vjzA1 LYS 328 HE2 -0.46 0.04 -0.05 -0.04 2.99 2.49 1vjzA1 LYS 328 HE3 -0.31 -0.01 -0.01 -0.04 2.99 2.62 1vjzA1 TYR 329 H 0.15 0.39 -0.59 -0.55 8.29 7.69 1vjzA1 TYR 329 HA 0.04 0.15 0.65 -0.75 4.56 4.66 1vjzA1 TYR 329 HB2 -0.04 0.08 0.02 -0.04 3.06 3.08 1vjzA1 TYR 329 HB3 0.01 0.02 -0.02 -0.04 2.98 2.95 1vjzA1 TYR 329 HD2 -0.04 0.18 -0.06 -0.04 7.15 7.19 1vjzA1 TYR 329 HE2 -0.04 -0.07 -0.03 -0.04 6.85 6.67