============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. TYR 11 0.840 19.651 77.404 42.681 -99.200 -91.000 TRP 14 1.040 28.475 70.554 51.143 -99.200 -91.000 TRP6 14 1.020 26.728 69.394 50.086 -99.200 -91.000 PHE 15 1.000 30.665 77.624 43.632 -99.200 -91.000 PHE 24 1.000 37.253 84.473 58.278 -99.200 -91.000 PHE 34 1.000 29.250 84.260 47.136 -99.200 -91.000 TRP 36 1.040 25.912 83.439 49.576 -99.200 -91.000 TRP6 36 1.020 25.013 82.034 51.197 -99.200 -91.000 TRP 51 1.040 27.001 61.015 62.817 -99.200 -91.000 TRP6 51 1.020 25.826 59.874 61.072 -99.200 -91.000 PHE 76 1.000 15.619 74.139 55.911 -99.200 -91.000 HIS 77 0.900 21.421 79.161 54.138 -99.200 -91.000 PHE 84 1.000 23.326 90.246 53.699 -99.200 -91.000 PHE 86 1.000 27.415 93.707 51.731 -99.200 -91.000 TYR 92 0.840 33.130 96.228 55.678 -99.200 -91.000 TYR 136 0.840 31.597 93.285 61.138 -99.200 -91.000 PHE 144 1.000 32.708 86.659 55.785 -99.200 -91.000 HIS 145 0.900 26.851 92.582 57.733 -99.200 -91.000 HIS 146 0.900 28.283 84.999 57.189 -99.200 -91.000 TYR 161 0.840 14.284 68.041 57.449 -99.200 -91.000 HIS 186 0.900 18.618 85.224 44.716 -99.200 -91.000 PHE 197 1.000 29.812 96.298 46.520 -99.200 -91.000 PHE 198 1.000 27.619 97.767 40.920 -99.200 -91.000 HIS 200 0.900 29.504 103.108 51.176 -99.200 -91.000 TYR 201 0.840 32.350 100.890 48.867 -99.200 -91.000 PHE 221 1.000 36.024 77.701 44.756 -99.200 -91.000 PHE 225 1.000 33.143 72.902 45.584 -99.200 -91.000 TRP 231 1.040 29.645 61.351 55.071 -99.200 -91.000 TRP6 231 1.020 30.893 60.316 56.808 -99.200 -91.000 TRP 233 1.040 34.059 70.671 56.847 -99.200 -91.000 TRP6 233 1.020 34.899 71.406 58.934 -99.200 -91.000 PHE 235 1.000 26.179 63.692 57.401 -99.200 -91.000 PHE 241 1.000 34.914 58.992 72.165 -99.200 -91.000 HIS 243 0.900 32.661 55.685 81.014 -99.200 -91.000 PHE 249 1.000 27.510 74.235 81.120 -99.200 -91.000 TRP 251 1.040 28.332 79.149 78.923 -99.200 -91.000 TRP6 251 1.020 29.461 77.235 78.131 -99.200 -91.000 HIS 257 0.900 29.813 61.740 72.867 -99.200 -91.000 PHE 258 1.000 33.855 60.389 80.268 -99.200 -91.000 HIS 264 0.900 45.301 57.490 84.803 -99.200 -91.000 PHE 271 1.000 31.066 65.714 68.881 -99.200 -91.000 TYR 292 0.840 35.891 59.367 85.300 -99.200 -91.000 PHE 307 1.000 40.716 79.376 75.636 -99.200 -91.000 TRP 320 1.040 28.074 69.573 83.971 -99.200 -91.000 TRP6 320 1.020 29.253 68.840 82.079 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x2hB1 SER 1 HA -0.02 -0.09 0.25 -0.75 4.49 3.87 1x2hB1 SER 1 HB2 0.00 -0.02 0.10 -0.04 3.95 4.00 1x2hB1 SER 1 HB3 0.01 0.07 -0.02 -0.04 3.93 3.95 1x2hB1 THR 2 H -0.03 0.07 0.11 -0.55 8.28 7.88 1x2hB1 THR 2 HA -0.01 0.28 0.95 -0.75 4.39 4.86 1x2hB1 THR 2 HB -0.03 0.03 0.18 -0.04 4.32 4.45 1x2hB1 THR 2 HG23 -0.02 0.01 -0.02 -0.04 1.22 1.15 1x2hB1 LEU 3 H 0.01 0.05 -0.06 -0.55 8.37 7.83 1x2hB1 LEU 3 HA 0.08 0.22 1.08 -0.75 4.35 4.97 1x2hB1 LEU 3 HB2 0.21 -0.08 -0.12 -0.04 1.64 1.61 1x2hB1 LEU 3 HB3 0.36 0.10 -0.02 -0.04 1.64 2.04 1x2hB1 LEU 3 HG -0.09 -0.16 -0.12 -0.04 1.64 1.23 1x2hB1 LEU 3 HD13 -0.07 -0.00 -0.22 -0.04 0.93 0.59 1x2hB1 LEU 3 HD23 -0.53 0.04 -0.15 -0.04 0.89 0.21 1x2hB1 ARG 4 H 0.17 0.82 0.33 -0.55 8.46 9.24 1x2hB1 ARG 4 HA 0.11 0.14 0.78 -0.75 4.34 4.62 1x2hB1 ARG 4 HB2 0.05 -0.02 0.06 -0.04 1.90 1.95 1x2hB1 ARG 4 HB3 0.03 -0.04 -0.02 -0.04 1.80 1.73 1x2hB1 ARG 4 HG2 0.05 0.15 -0.36 -0.04 1.67 1.46 1x2hB1 ARG 4 HG3 0.02 0.00 -0.15 -0.04 1.67 1.50 1x2hB1 ARG 4 HD2 0.02 -0.06 -0.02 -0.04 3.22 3.12 1x2hB1 ARG 4 HD3 0.02 0.03 -0.03 -0.04 3.22 3.20 1x2hB1 LEU 5 H 0.14 0.25 0.04 -0.55 8.37 8.26 1x2hB1 LEU 5 HA 0.02 0.34 1.05 -0.75 4.35 5.01 1x2hB1 LEU 5 HB2 0.28 0.02 -0.04 -0.04 1.64 1.86 1x2hB1 LEU 5 HB3 0.21 0.08 0.13 -0.04 1.64 2.02 1x2hB1 LEU 5 HG 0.05 -0.10 -0.25 -0.04 1.64 1.30 1x2hB1 LEU 5 HD13 -0.13 0.06 -0.03 -0.04 0.93 0.79 1x2hB1 LEU 5 HD23 0.07 -0.01 -0.11 -0.04 0.89 0.80 1x2hB1 LEU 6 H 0.07 0.73 0.29 -0.55 8.37 8.91 1x2hB1 LEU 6 HA 0.10 0.17 0.96 -0.75 4.35 4.82 1x2hB1 LEU 6 HB2 0.24 -0.03 0.12 -0.04 1.64 1.93 1x2hB1 LEU 6 HB3 0.06 -0.02 -0.02 -0.04 1.64 1.62 1x2hB1 LEU 6 HG -0.00 0.02 -0.17 -0.04 1.64 1.44 1x2hB1 LEU 6 HD13 -0.24 0.00 -0.14 -0.04 0.93 0.52 1x2hB1 LEU 6 HD23 -0.04 0.01 -0.14 -0.04 0.89 0.68 1x2hB1 ILE 7 H 0.13 0.75 0.32 -0.55 8.25 8.90 1x2hB1 ILE 7 HA 0.12 0.24 1.05 -0.75 4.18 4.84 1x2hB1 ILE 7 HB 0.08 -0.08 0.09 -0.04 1.89 1.94 1x2hB1 ILE 7 HG12 0.06 -0.02 -0.21 -0.04 1.49 1.28 1x2hB1 ILE 7 HG13 0.03 -0.03 -0.10 -0.04 1.21 1.07 1x2hB1 ILE 7 HG23 0.06 0.02 -0.14 -0.04 0.93 0.83 1x2hB1 ILE 7 HD13 -0.02 0.03 -0.12 -0.04 0.88 0.73 1x2hB1 SER 8 H 0.21 0.59 0.26 -0.55 8.46 8.98 1x2hB1 SER 8 HA 0.35 0.15 0.76 -0.75 4.49 5.00 1x2hB1 SER 8 HB2 0.61 0.01 0.10 -0.04 3.95 4.63 1x2hB1 SER 8 HB3 0.29 0.01 0.29 -0.04 3.93 4.48 1x2hB1 ASP 9 H 0.07 0.67 0.32 -0.55 8.40 8.92 1x2hB1 ASP 9 HA -0.01 0.21 0.89 -0.75 4.63 4.97 1x2hB1 ASP 9 HB2 -0.01 -0.01 -0.02 -0.04 2.71 2.63 1x2hB1 ASP 9 HB3 -0.09 -0.06 -0.01 -0.04 2.70 2.50 1x2hB1 SER 10 H 0.04 0.14 -0.20 -0.55 8.46 7.89 1x2hB1 SER 10 HA -0.33 0.22 1.11 -0.75 4.49 4.74 1x2hB1 SER 10 HB2 -0.41 0.01 0.02 -0.04 3.95 3.53 1x2hB1 SER 10 HB3 -0.13 0.04 0.10 -0.04 3.93 3.89 1x2hB1 TYR 11 H -0.25 0.16 0.18 -0.55 8.29 7.83 1x2hB1 TYR 11 HA 0.04 0.56 0.87 -0.75 4.56 5.28 1x2hB1 TYR 11 HB2 0.01 0.01 0.09 -0.04 3.06 3.13 1x2hB1 TYR 11 HB3 -0.01 -0.12 0.12 -0.04 2.98 2.93 1x2hB1 TYR 11 HD2 -0.00 0.13 -0.08 -0.04 7.15 7.16 1x2hB1 TYR 11 HE2 -0.03 0.02 -0.06 -0.04 6.85 6.73 1x2hB1 ASP 12 H 0.07 -0.01 -0.11 -0.55 8.40 7.81 1x2hB1 ASP 12 HA 0.11 0.21 0.46 -0.75 4.63 4.65 1x2hB1 ASP 12 HB2 0.15 0.07 0.13 -0.04 2.71 3.02 1x2hB1 ASP 12 HB3 0.16 -0.05 0.17 -0.04 2.70 2.93 1x2hB1 PRO 13 HA -0.20 0.06 -0.10 -0.51 4.44 3.70 1x2hB1 PRO 13 HB2 -0.66 0.08 -0.20 -0.04 2.28 1.46 1x2hB1 PRO 13 HB3 -0.44 0.08 -0.06 -0.04 2.02 1.56 1x2hB1 PRO 13 HG2 -2.30 0.05 -0.08 -0.04 2.03 -0.33 1x2hB1 PRO 13 HG3 -1.08 0.12 -0.08 -0.04 2.03 0.95 1x2hB1 PRO 13 HD2 -0.37 0.03 0.15 -0.04 3.68 3.45 1x2hB1 PRO 13 HD3 -0.29 0.26 0.24 -0.04 3.65 3.81 1x2hB1 TRP 14 H 0.10 0.05 -0.44 -0.55 7.97 7.12 1x2hB1 TRP 14 HA 0.11 0.20 0.33 -0.75 4.62 4.50 1x2hB1 TRP 14 HB2 0.35 -0.10 0.01 -0.04 3.23 3.45 1x2hB1 TRP 14 HB3 0.30 0.08 -0.15 -0.04 3.23 3.41 1x2hB1 TRP 14 HD1 0.12 0.19 -0.01 -0.04 7.22 7.47 1x2hB1 TRP 14 HE1 -0.01 0.27 0.19 -0.04 10.20 10.61 1x2hB1 TRP 14 HE3 0.15 -0.12 -0.00 -0.04 7.59 7.58 1x2hB1 TRP 14 HZ2 0.04 0.06 0.11 -0.04 7.44 7.61 1x2hB1 TRP 14 HZ3 0.09 -0.03 0.01 -0.04 7.13 7.16 1x2hB1 TRP 14 HH2 0.07 -0.01 0.03 -0.04 7.19 7.24 1x2hB1 PHE 15 H 0.50 0.04 -0.21 -0.55 8.34 8.11 1x2hB1 PHE 15 HA -0.71 0.06 0.35 -0.75 4.62 3.57 1x2hB1 PHE 15 HB2 -0.21 -0.01 0.08 -0.04 3.15 2.96 1x2hB1 PHE 15 HB3 -0.02 0.08 0.14 -0.04 3.06 3.21 1x2hB1 PHE 15 HD2 -0.38 0.02 -0.10 -0.04 7.28 6.79 1x2hB1 PHE 15 HE2 -0.10 0.09 -0.18 -0.04 7.38 7.15 1x2hB1 PHE 15 HZ -0.19 0.02 -0.47 -0.04 7.32 6.64 1x2hB1 ASN 16 H 0.16 0.53 -0.16 -0.55 8.53 8.51 1x2hB1 ASN 16 HA -0.12 -0.03 0.09 -0.75 4.76 3.94 1x2hB1 ASN 16 HB2 -0.25 0.06 -0.16 -0.04 2.88 2.48 1x2hB1 ASN 16 HB3 -0.88 0.00 -0.15 -0.04 2.79 1.72 1x2hB1 ASN 16 HD21 0.31 0.44 0.04 -0.04 7.03 7.78 1x2hB1 ASN 16 HD22 0.29 -0.05 -0.43 -0.04 7.74 7.51 1x2hB1 LEU 17 H -0.18 0.42 -0.59 -0.55 8.37 7.47 1x2hB1 LEU 17 HA -0.24 -0.00 0.44 -0.75 4.35 3.78 1x2hB1 LEU 17 HB2 -0.08 0.22 0.11 -0.04 1.64 1.86 1x2hB1 LEU 17 HB3 -0.01 0.02 -0.09 -0.04 1.64 1.51 1x2hB1 LEU 17 HG -0.22 -0.06 -0.11 -0.04 1.64 1.21 1x2hB1 LEU 17 HD13 -0.04 0.04 -0.17 -0.04 0.93 0.72 1x2hB1 LEU 17 HD23 -0.03 -0.03 -0.04 -0.04 0.89 0.74 1x2hB1 ALA 18 H -0.09 0.71 0.02 -0.55 8.40 8.49 1x2hB1 ALA 18 HA -0.14 0.03 0.34 -0.75 4.34 3.82 1x2hB1 ALA 18 HB3 -0.34 0.02 0.06 -0.04 1.41 1.10 1x2hB1 VAL 19 H -0.34 0.49 -0.31 -0.55 8.24 7.54 1x2hB1 VAL 19 HA -0.14 -0.01 0.30 -0.75 4.13 3.53 1x2hB1 VAL 19 HB -0.61 0.22 0.02 -0.04 2.12 1.70 1x2hB1 VAL 19 HG13 -1.14 -0.01 -0.22 -0.04 0.97 -0.44 1x2hB1 VAL 19 HG23 -0.81 0.01 -0.15 -0.04 0.95 -0.04 1x2hB1 GLU 20 H -0.22 0.51 -0.09 -0.55 8.60 8.26 1x2hB1 GLU 20 HA 0.09 -0.02 0.21 -0.75 4.29 3.82 1x2hB1 GLU 20 HB2 -0.07 0.07 0.15 -0.04 2.09 2.20 1x2hB1 GLU 20 HB3 0.18 -0.04 -0.07 -0.04 1.99 2.03 1x2hB1 GLU 20 HG2 0.35 -0.03 -0.04 -0.04 2.34 2.58 1x2hB1 GLU 20 HG3 -0.09 0.06 -0.05 -0.04 2.34 2.21 1x2hB1 GLU 21 H -0.08 0.50 -0.71 -0.55 8.60 7.76 1x2hB1 GLU 21 HA -0.03 -0.02 0.31 -0.75 4.29 3.80 1x2hB1 GLU 21 HB2 -0.08 0.09 -0.00 -0.04 2.09 2.06 1x2hB1 GLU 21 HB3 -0.09 0.09 0.10 -0.04 1.99 2.05 1x2hB1 GLU 21 HG2 -0.12 -0.00 -0.07 -0.04 2.34 2.11 1x2hB1 GLU 21 HG3 -0.05 -0.03 -0.10 -0.04 2.34 2.12 1x2hB1 CYS 22 H -0.06 0.88 0.17 -0.55 8.50 8.94 1x2hB1 CYS 22 HA -0.02 -0.01 0.56 -0.75 4.58 4.35 1x2hB1 CYS 22 HB2 -0.01 0.05 0.12 -0.04 2.97 3.09 1x2hB1 CYS 22 HB3 -0.00 -0.05 -0.15 -0.04 2.97 2.72 1x2hB1 ILE 23 H -0.02 0.69 -0.23 -0.55 8.25 8.14 1x2hB1 ILE 23 HA 0.01 0.01 0.43 -0.75 4.18 3.88 1x2hB1 ILE 23 HB 0.19 0.16 0.01 -0.04 1.89 2.21 1x2hB1 ILE 23 HG12 -0.05 -0.03 -0.10 -0.04 1.49 1.26 1x2hB1 ILE 23 HG13 -0.13 -0.00 -0.10 -0.04 1.21 0.93 1x2hB1 ILE 23 HG23 0.16 -0.01 -0.22 -0.04 0.93 0.82 1x2hB1 ILE 23 HD13 -0.14 -0.02 -0.21 -0.04 0.88 0.47 1x2hB1 PHE 24 H 0.16 0.57 -0.09 -0.55 8.34 8.43 1x2hB1 PHE 24 HA -0.07 0.05 0.38 -0.75 4.62 4.22 1x2hB1 PHE 24 HB2 -0.90 -0.02 0.04 -0.04 3.15 2.23 1x2hB1 PHE 24 HB3 -0.31 0.02 0.11 -0.04 3.06 2.85 1x2hB1 PHE 24 HD2 -0.52 0.03 -0.13 -0.04 7.28 6.62 1x2hB1 PHE 24 HE2 -0.18 -0.03 -0.12 -0.04 7.38 7.01 1x2hB1 PHE 24 HZ -0.14 -0.04 -0.07 -0.04 7.32 7.03 1x2hB1 ARG 25 H -0.04 0.21 -0.38 -0.55 8.46 7.70 1x2hB1 ARG 25 HA -0.32 0.20 1.05 -0.75 4.34 4.52 1x2hB1 ARG 25 HB2 -0.13 -0.07 0.02 -0.04 1.90 1.69 1x2hB1 ARG 25 HB3 -0.10 -0.03 -0.33 -0.04 1.80 1.31 1x2hB1 ARG 25 HG2 0.01 0.31 -0.06 -0.04 1.67 1.89 1x2hB1 ARG 25 HG3 -0.05 -0.03 -0.25 -0.04 1.67 1.30 1x2hB1 ARG 25 HD2 -0.05 -0.04 -0.11 -0.04 3.22 2.98 1x2hB1 ARG 25 HD3 -0.02 -0.04 -0.09 -0.04 3.22 3.03 1x2hB1 GLN 26 H -0.05 0.56 0.10 -0.55 8.47 8.53 1x2hB1 GLN 26 HA -0.05 0.16 0.72 -0.75 4.36 4.43 1x2hB1 GLN 26 HB2 -0.02 0.07 0.15 -0.04 2.15 2.31 1x2hB1 GLN 26 HB3 -0.02 -0.09 0.05 -0.04 2.02 1.92 1x2hB1 GLN 26 HG2 -0.04 -0.01 0.02 -0.04 2.40 2.33 1x2hB1 GLN 26 HG3 -0.02 0.09 -0.01 -0.04 2.39 2.41 1x2hB1 GLN 26 HE21 -0.04 -0.06 -0.08 -0.04 6.97 6.75 1x2hB1 GLN 26 HE22 -0.03 -0.02 -0.12 -0.04 7.69 7.48 1x2hB1 PRO 28 HA -0.04 -0.06 0.12 -0.51 4.44 3.95 1x2hB1 PRO 28 HB2 -0.02 -0.04 -0.02 -0.04 2.28 2.16 1x2hB1 PRO 28 HB3 -0.02 0.01 0.07 -0.04 2.02 2.04 1x2hB1 PRO 28 HG2 -0.01 -0.06 0.10 -0.04 2.03 2.01 1x2hB1 PRO 28 HG3 -0.02 -0.01 0.10 -0.04 2.03 2.06 1x2hB1 PRO 28 HD2 -0.02 -0.04 -0.03 -0.04 3.68 3.56 1x2hB1 PRO 28 HD3 -0.02 0.06 0.03 -0.04 3.65 3.68 1x2hB1 ALA 29 H -0.04 0.12 0.02 -0.55 8.40 7.96 1x2hB1 ALA 29 HA -0.02 0.12 0.38 -0.75 4.34 4.07 1x2hB1 ALA 29 HB3 -0.02 0.01 0.15 -0.04 1.41 1.50 1x2hB1 THR 30 H -0.01 0.67 -0.20 -0.55 8.28 8.20 1x2hB1 THR 30 HA 0.01 0.16 0.58 -0.75 4.39 4.38 1x2hB1 THR 30 HB 0.00 -0.01 0.12 -0.04 4.32 4.39 1x2hB1 THR 30 HG23 -0.01 -0.03 -0.13 -0.04 1.22 1.01 1x2hB1 GLN 31 H 0.00 0.09 -0.06 -0.55 8.47 7.96 1x2hB1 GLN 31 HA -0.00 0.25 0.85 -0.75 4.36 4.70 1x2hB1 GLN 31 HB2 0.01 -0.05 -0.01 -0.04 2.15 2.06 1x2hB1 GLN 31 HB3 0.02 -0.03 0.10 -0.04 2.02 2.07 1x2hB1 GLN 31 HG2 -0.00 0.10 0.08 -0.04 2.40 2.54 1x2hB1 GLN 31 HG3 0.00 -0.10 -0.38 -0.04 2.39 1.87 1x2hB1 GLN 31 HE21 0.01 -0.03 -0.10 -0.04 6.97 6.80 1x2hB1 GLN 31 HE22 0.01 -0.03 -0.10 -0.04 7.69 7.52 1x2hB1 ARG 32 H 0.01 0.47 0.32 -0.55 8.46 8.72 1x2hB1 ARG 32 HA 0.05 0.24 1.00 -0.75 4.34 4.86 1x2hB1 ARG 32 HB2 -0.09 -0.04 0.16 -0.04 1.90 1.89 1x2hB1 ARG 32 HB3 0.21 0.00 -0.02 -0.04 1.80 1.95 1x2hB1 ARG 32 HG2 -0.12 -0.01 -0.01 -0.04 1.67 1.48 1x2hB1 ARG 32 HG3 -0.00 0.12 -0.07 -0.04 1.67 1.67 1x2hB1 ARG 32 HD2 -0.14 0.07 -0.06 -0.04 3.22 3.05 1x2hB1 ARG 32 HD3 -0.64 -0.05 -0.05 -0.04 3.22 2.44 1x2hB1 VAL 33 H 0.08 0.30 0.19 -0.55 8.24 8.26 1x2hB1 VAL 33 HA 0.08 0.30 1.07 -0.75 4.13 4.82 1x2hB1 VAL 33 HB 0.02 0.02 0.08 -0.04 2.12 2.19 1x2hB1 VAL 33 HG13 -0.01 -0.01 -0.21 -0.04 0.97 0.70 1x2hB1 VAL 33 HG23 0.02 -0.01 -0.19 -0.04 0.95 0.73 1x2hB1 LEU 34 H -0.16 0.70 0.45 -0.55 8.37 8.81 1x2hB1 LEU 34 HA -0.42 0.33 0.89 -0.75 4.35 4.40 1x2hB1 LEU 34 HB2 -1.03 0.03 0.05 -0.04 1.64 0.65 1x2hB1 LEU 34 HB3 -1.17 -0.01 0.15 -0.04 1.64 0.56 1x2hB1 LEU 34 HG -0.39 -0.05 -0.31 -0.04 1.64 0.84 1x2hB1 LEU 34 HD13 -0.86 -0.01 -0.12 -0.04 0.93 -0.10 1x2hB1 LEU 34 HD23 -0.39 -0.01 -0.15 -0.04 0.89 0.30 1x2hB1 PHE 35 H -0.15 0.55 0.30 -0.55 8.34 8.49 1x2hB1 PHE 35 HA -0.05 0.39 1.15 -0.75 4.62 5.35 1x2hB1 PHE 35 HB2 -0.04 -0.02 -0.12 -0.04 3.15 2.93 1x2hB1 PHE 35 HB3 -0.01 0.03 0.13 -0.04 3.06 3.17 1x2hB1 PHE 35 HD2 0.03 0.06 -0.14 -0.04 7.28 7.19 1x2hB1 PHE 35 HE2 -0.34 0.01 -0.15 -0.04 7.38 6.86 1x2hB1 PHE 35 HZ -0.17 -0.09 -0.10 -0.04 7.32 6.92 1x2hB1 LEU 36 H -0.05 0.59 0.41 -0.55 8.37 8.77 1x2hB1 LEU 36 HA -0.31 0.33 1.26 -0.75 4.35 4.88 1x2hB1 LEU 36 HB2 -0.11 -0.06 0.19 -0.04 1.64 1.61 1x2hB1 LEU 36 HB3 -0.18 0.01 0.08 -0.04 1.64 1.51 1x2hB1 LEU 36 HG -0.21 -0.09 -0.27 -0.04 1.64 1.03 1x2hB1 LEU 36 HD13 -0.17 -0.02 -0.03 -0.04 0.93 0.68 1x2hB1 LEU 36 HD23 -0.20 0.01 -0.07 -0.04 0.89 0.59 1x2hB1 TRP 37 H -0.67 0.88 0.44 -0.55 7.97 8.08 1x2hB1 TRP 37 HA -0.10 0.14 0.86 -0.75 4.62 4.75 1x2hB1 TRP 37 HB2 -0.11 -0.00 0.05 -0.04 3.23 3.13 1x2hB1 TRP 37 HB3 -0.61 -0.03 -0.13 -0.04 3.23 2.42 1x2hB1 TRP 37 HD1 -1.64 0.00 -0.48 -0.04 7.22 5.06 1x2hB1 TRP 37 HE1 -0.15 0.04 -0.29 -0.04 10.20 9.77 1x2hB1 TRP 37 HE3 -0.05 -0.05 -0.36 -0.04 7.59 7.09 1x2hB1 TRP 37 HZ2 -0.03 0.04 -0.15 -0.04 7.44 7.25 1x2hB1 TRP 37 HZ3 -0.21 -0.04 -0.19 -0.04 7.13 6.65 1x2hB1 TRP 37 HH2 0.04 0.02 -0.17 -0.04 7.19 7.03 1x2hB1 ARG 38 H 0.29 0.32 0.20 -0.55 8.46 8.72 1x2hB1 ARG 38 HA 0.06 0.00 0.04 -0.75 4.34 3.69 1x2hB1 ARG 38 HB2 -0.11 0.12 0.14 -0.04 1.90 2.00 1x2hB1 ARG 38 HB3 -0.23 0.14 0.52 -0.04 1.80 2.19 1x2hB1 ARG 38 HG2 -0.25 -0.12 -0.24 -0.04 1.67 1.02 1x2hB1 ARG 38 HG3 -0.04 -0.06 -0.06 -0.04 1.67 1.47 1x2hB1 ARG 38 HD2 -0.35 0.08 0.10 -0.04 3.22 3.02 1x2hB1 ARG 38 HD3 -0.62 0.02 0.08 -0.04 3.22 2.66 1x2hB1 ASN 39 H 0.26 0.14 0.02 -0.55 8.53 8.39 1x2hB1 ASN 39 HA 0.12 0.19 0.95 -0.75 4.76 5.27 1x2hB1 ASN 39 HB2 -0.06 -0.04 -0.06 -0.04 2.88 2.68 1x2hB1 ASN 39 HB3 -0.14 0.13 0.00 -0.04 2.79 2.74 1x2hB1 ASN 39 HD21 -0.27 0.02 -0.18 -0.04 7.03 6.56 1x2hB1 ASN 39 HD22 -0.96 0.02 -0.15 -0.04 7.74 6.61 1x2hB1 ALA 40 H 0.02 0.45 0.22 -0.55 8.40 8.54 1x2hB1 ALA 40 HA -0.14 -0.07 0.62 -0.75 4.34 3.99 1x2hB1 ALA 40 HB3 -0.00 0.00 0.15 -0.04 1.41 1.51 1x2hB1 ASP 41 H -0.08 0.09 0.17 -0.55 8.40 8.04 1x2hB1 ASP 41 HA -0.33 0.34 0.32 -0.75 4.63 4.21 1x2hB1 ASP 41 HB2 -0.03 0.10 0.21 -0.04 2.71 2.94 1x2hB1 ASP 41 HB3 0.02 0.03 0.06 -0.04 2.70 2.78 1x2hB1 THR 42 H -0.68 0.32 0.36 -0.55 8.28 7.73 1x2hB1 THR 42 HA -0.22 0.24 0.94 -0.75 4.39 4.59 1x2hB1 THR 42 HB -0.29 -0.11 -0.10 -0.04 4.32 3.77 1x2hB1 THR 42 HG23 -0.34 -0.03 -0.50 -0.04 1.22 0.31 1x2hB1 VAL 43 H -0.13 0.84 0.26 -0.55 8.24 8.65 1x2hB1 VAL 43 HA 0.02 0.34 1.20 -0.75 4.13 4.94 1x2hB1 VAL 43 HB -0.07 -0.01 0.11 -0.04 2.12 2.11 1x2hB1 VAL 43 HG13 0.02 -0.00 -0.16 -0.04 0.97 0.79 1x2hB1 VAL 43 HG23 0.09 -0.00 -0.14 -0.04 0.95 0.86 1x2hB1 VAL 44 H -0.01 0.54 0.14 -0.55 8.24 8.36 1x2hB1 VAL 44 HA -0.12 0.29 1.04 -0.75 4.13 4.59 1x2hB1 VAL 44 HB 0.01 -0.08 0.02 -0.04 2.12 2.03 1x2hB1 VAL 44 HG13 -0.04 0.02 -0.30 -0.04 0.97 0.61 1x2hB1 VAL 44 HG23 -0.19 -0.02 -0.26 -0.04 0.95 0.44 1x2hB1 ILE 45 H -0.13 0.73 0.31 -0.55 8.25 8.61 1x2hB1 ILE 45 HA -0.05 0.10 0.83 -0.75 4.18 4.31 1x2hB1 ILE 45 HB -0.11 0.04 0.00 -0.04 1.89 1.78 1x2hB1 ILE 45 HG12 -0.26 -0.04 -0.10 -0.04 1.49 1.06 1x2hB1 ILE 45 HG13 -0.23 -0.04 0.03 -0.04 1.21 0.93 1x2hB1 ILE 45 HG23 -0.12 -0.05 -0.19 -0.04 0.93 0.53 1x2hB1 ILE 45 HD13 -0.32 0.06 -0.06 -0.04 0.88 0.51 1x2hB1 GLY 46 H -0.02 0.09 -0.03 -0.55 8.43 7.93 1x2hB1 GLY 46 HA2 0.01 0.10 0.46 -0.51 4.01 4.07 1x2hB1 GLY 46 HA3 0.02 0.18 0.08 -0.51 4.01 3.78 1x2hB1 ARG 47 H 0.04 0.86 0.16 -0.55 8.46 8.96 1x2hB1 ARG 47 HA -0.11 0.08 0.24 -0.75 4.34 3.80 1x2hB1 ARG 47 HB2 0.24 -0.09 0.16 -0.04 1.90 2.16 1x2hB1 ARG 47 HB3 0.16 0.16 0.07 -0.04 1.80 2.15 1x2hB1 ARG 47 HG2 0.07 -0.07 -0.26 -0.04 1.67 1.37 1x2hB1 ARG 47 HG3 0.06 -0.07 -0.49 -0.04 1.67 1.13 1x2hB1 ARG 47 HD2 0.17 -0.07 0.02 -0.04 3.22 3.30 1x2hB1 ARG 47 HD3 0.12 0.47 0.13 -0.04 3.22 3.90 1x2hB1 ALA 48 H 0.02 0.09 -0.52 -0.55 8.40 7.45 1x2hB1 ALA 48 HA 0.01 0.36 1.22 -0.75 4.34 5.17 1x2hB1 ALA 48 HB3 0.03 -0.02 0.08 -0.04 1.41 1.47 1x2hB1 GLN 49 H 0.02 0.43 -0.03 -0.55 8.47 8.35 1x2hB1 GLN 49 HA 0.16 0.01 0.60 -0.75 4.36 4.38 1x2hB1 GLN 49 HB2 -0.03 0.25 0.09 -0.04 2.15 2.41 1x2hB1 GLN 49 HB3 -0.03 -0.09 -0.11 -0.04 2.02 1.75 1x2hB1 GLN 49 HG2 0.04 -0.11 -0.10 -0.04 2.40 2.19 1x2hB1 GLN 49 HG3 0.04 0.15 0.04 -0.04 2.39 2.58 1x2hB1 GLN 49 HE21 -0.00 -0.12 0.03 -0.04 6.97 6.84 1x2hB1 GLN 49 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.62 1x2hB1 ASN 50 H -0.02 0.07 0.08 -0.55 8.53 8.12 1x2hB1 ASN 50 HA -0.14 0.44 1.00 -0.75 4.76 5.31 1x2hB1 ASN 50 HB2 -1.75 0.13 -0.02 -0.04 2.88 1.21 1x2hB1 ASN 50 HB3 -0.41 -0.07 0.17 -0.04 2.79 2.44 1x2hB1 ASN 50 HD21 -0.07 0.05 -0.01 -0.04 7.03 6.96 1x2hB1 ASN 50 HD22 -0.35 0.03 0.00 -0.04 7.74 7.38 1x2hB1 PRO 51 HA -0.19 -0.02 0.25 -0.51 4.44 3.97 1x2hB1 PRO 51 HB2 -0.63 0.03 -0.10 -0.04 2.28 1.54 1x2hB1 PRO 51 HB3 -0.49 0.03 0.02 -0.04 2.02 1.54 1x2hB1 PRO 51 HG2 -0.71 0.06 0.12 -0.04 2.03 1.47 1x2hB1 PRO 51 HG3 -0.62 0.24 0.13 -0.04 2.03 1.74 1x2hB1 PRO 51 HD2 -0.15 0.20 0.28 -0.04 3.68 3.96 1x2hB1 PRO 51 HD3 -0.23 0.29 0.01 -0.04 3.65 3.68 1x2hB1 TRP 52 H -0.23 0.22 -0.18 -0.55 7.97 7.23 1x2hB1 TRP 52 HA 0.07 0.06 0.43 -0.75 4.62 4.42 1x2hB1 TRP 52 HB2 -0.06 -0.03 0.07 -0.04 3.23 3.17 1x2hB1 TRP 52 HB3 0.01 0.00 0.05 -0.04 3.23 3.25 1x2hB1 TRP 52 HD1 -0.03 0.05 -0.05 -0.04 7.22 7.15 1x2hB1 TRP 52 HE1 0.07 0.97 -0.08 -0.04 10.20 11.12 1x2hB1 TRP 52 HE3 0.08 0.00 0.07 -0.04 7.59 7.70 1x2hB1 TRP 52 HZ2 0.36 0.01 -0.10 -0.04 7.44 7.67 1x2hB1 TRP 52 HZ3 0.05 -0.03 -0.01 -0.04 7.13 7.09 1x2hB1 TRP 52 HH2 0.01 -0.03 -0.04 -0.04 7.19 7.09 1x2hB1 LYS 53 H 0.06 0.12 -0.28 -0.55 8.42 7.77 1x2hB1 LYS 53 HA 0.09 0.18 0.78 -0.75 4.32 4.61 1x2hB1 LYS 53 HB2 0.07 -0.02 -0.00 -0.04 1.87 1.87 1x2hB1 LYS 53 HB3 -0.01 0.00 0.09 -0.04 1.79 1.83 1x2hB1 LYS 53 HG2 0.03 0.03 -0.00 -0.04 1.46 1.48 1x2hB1 LYS 53 HG3 0.05 -0.04 -0.04 -0.04 1.46 1.39 1x2hB1 LYS 53 HD2 0.01 -0.03 -0.08 -0.04 1.69 1.55 1x2hB1 LYS 53 HD3 0.00 0.07 -0.41 -0.04 1.68 1.30 1x2hB1 LYS 53 HE2 0.01 -0.00 -0.10 -0.04 2.99 2.86 1x2hB1 LYS 53 HE3 0.02 -0.02 -0.10 -0.04 2.99 2.85 1x2hB1 GLU 54 H -0.04 0.60 0.12 -0.55 8.60 8.74 1x2hB1 GLU 54 HA -0.00 0.06 0.49 -0.75 4.29 4.08 1x2hB1 GLU 54 HB2 -0.07 0.00 -0.08 -0.04 2.09 1.91 1x2hB1 GLU 54 HB3 -0.02 -0.05 0.00 -0.04 1.99 1.88 1x2hB1 GLU 54 HG2 -0.03 0.06 -0.04 -0.04 2.34 2.29 1x2hB1 GLU 54 HG3 -0.03 -0.05 -0.10 -0.04 2.34 2.12 1x2hB1 CYS 55 H -0.02 0.73 -0.14 -0.55 8.50 8.52 1x2hB1 CYS 55 HA 0.03 0.20 1.21 -0.75 4.58 5.26 1x2hB1 CYS 55 HB2 -0.05 -0.03 -0.12 -0.04 2.97 2.73 1x2hB1 CYS 55 HB3 0.02 0.09 -0.14 -0.04 2.97 2.90 1x2hB1 ASN 56 H 0.07 0.70 0.12 -0.55 8.53 8.87 1x2hB1 ASN 56 HA 0.08 0.03 0.72 -0.75 4.76 4.84 1x2hB1 ASN 56 HB2 0.04 0.05 -0.10 -0.04 2.88 2.82 1x2hB1 ASN 56 HB3 0.08 0.09 0.12 -0.04 2.79 3.04 1x2hB1 ASN 56 HD21 0.02 -0.04 0.00 -0.04 7.03 6.97 1x2hB1 ASN 56 HD22 0.00 0.09 -0.04 -0.04 7.74 7.75 1x2hB1 THR 57 H 0.11 0.38 0.10 -0.55 8.28 8.33 1x2hB1 THR 57 HA 0.09 0.11 0.10 -0.75 4.39 3.93 1x2hB1 THR 57 HB 0.01 -0.00 0.03 -0.04 4.32 4.32 1x2hB1 THR 57 HG23 -0.04 0.03 0.01 -0.04 1.22 1.17 1x2hB1 ARG 58 H 0.12 -0.01 -0.31 -0.55 8.46 7.71 1x2hB1 ARG 58 HA 0.10 0.08 0.38 -0.75 4.34 4.15 1x2hB1 ARG 58 HB2 0.10 -0.00 0.06 -0.04 1.90 2.01 1x2hB1 ARG 58 HB3 0.08 -0.04 0.06 -0.04 1.80 1.87 1x2hB1 ARG 58 HG2 0.06 -0.01 -0.03 -0.04 1.67 1.64 1x2hB1 ARG 58 HG3 0.06 0.01 -0.20 -0.04 1.67 1.50 1x2hB1 ARG 58 HD2 0.05 -0.01 -0.04 -0.04 3.22 3.18 1x2hB1 ARG 58 HD3 0.07 0.04 0.05 -0.04 3.22 3.34 1x2hB1 ARG 59 H 0.11 0.09 -0.21 -0.55 8.46 7.89 1x2hB1 ARG 59 HA 0.10 0.01 0.21 -0.75 4.34 3.90 1x2hB1 ARG 59 HB2 0.06 -0.06 0.11 -0.04 1.90 1.97 1x2hB1 ARG 59 HB3 0.18 0.14 0.14 -0.04 1.80 2.22 1x2hB1 ARG 59 HG2 -0.04 0.01 0.05 -0.04 1.67 1.66 1x2hB1 ARG 59 HG3 0.04 -0.06 0.04 -0.04 1.67 1.64 1x2hB1 ARG 59 HD2 -0.02 -0.08 0.01 -0.04 3.22 3.10 1x2hB1 ARG 59 HD3 -0.06 0.08 0.06 -0.04 3.22 3.26 1x2hB1 GLU 61 HA 0.09 -0.10 0.36 -0.75 4.29 3.89 1x2hB1 GLU 61 HB2 0.08 0.07 0.16 -0.04 2.09 2.36 1x2hB1 GLU 61 HB3 0.07 -0.08 -0.01 -0.04 1.99 1.92 1x2hB1 GLU 61 HG2 0.08 -0.07 0.07 -0.04 2.34 2.38 1x2hB1 GLU 61 HG3 0.09 0.17 0.10 -0.04 2.34 2.67 1x2hB1 GLU 62 H 0.09 0.68 -0.75 -0.55 8.60 8.08 1x2hB1 GLU 62 HA 0.06 -0.04 0.43 -0.75 4.29 3.98 1x2hB1 GLU 62 HB2 0.09 0.15 0.12 -0.04 2.09 2.41 1x2hB1 GLU 62 HB3 0.07 -0.09 0.02 -0.04 1.99 1.95 1x2hB1 GLU 62 HG2 0.05 -0.08 0.02 -0.04 2.34 2.29 1x2hB1 GLU 62 HG3 0.06 0.03 -0.00 -0.04 2.34 2.38 1x2hB1 ASP 63 H 0.12 0.43 0.15 -0.55 8.40 8.55 1x2hB1 ASP 63 HA 0.09 0.21 1.06 -0.75 4.63 5.24 1x2hB1 ASP 63 HB2 0.19 0.01 -0.01 -0.04 2.71 2.87 1x2hB1 ASP 63 HB3 0.14 -0.09 0.10 -0.04 2.70 2.81 1x2hB1 ASN 64 H 0.07 0.48 -0.38 -0.55 8.53 8.15 1x2hB1 ASN 64 HA 0.07 0.08 0.25 -0.75 4.76 4.41 1x2hB1 ASN 64 HB2 0.06 -0.02 0.32 -0.04 2.88 3.20 1x2hB1 ASN 64 HB3 0.07 -0.06 0.12 -0.04 2.79 2.88 1x2hB1 ASN 64 HD21 0.05 -0.04 -0.06 -0.04 7.03 6.95 1x2hB1 ASN 64 HD22 0.06 0.08 0.03 -0.04 7.74 7.87 1x2hB1 VAL 65 H 0.01 0.16 -0.30 -0.55 8.24 7.56 1x2hB1 VAL 65 HA -0.05 0.14 0.74 -0.75 4.13 4.21 1x2hB1 VAL 65 HB -0.29 0.03 -0.09 -0.04 2.12 1.73 1x2hB1 VAL 65 HG13 -0.20 0.01 -0.33 -0.04 0.97 0.40 1x2hB1 VAL 65 HG23 -0.37 -0.03 -0.20 -0.04 0.95 0.32 1x2hB1 ARG 66 H -0.05 0.39 0.13 -0.55 8.46 8.38 1x2hB1 ARG 66 HA 0.20 0.05 0.41 -0.75 4.34 4.24 1x2hB1 ARG 66 HB2 -0.33 -0.00 0.06 -0.04 1.90 1.59 1x2hB1 ARG 66 HB3 -0.19 0.00 0.07 -0.04 1.80 1.65 1x2hB1 ARG 66 HG2 0.33 -0.04 0.01 -0.04 1.67 1.93 1x2hB1 ARG 66 HG3 0.05 0.05 0.04 -0.04 1.67 1.77 1x2hB1 ARG 66 HD2 -0.21 0.14 -0.06 -0.04 3.22 3.05 1x2hB1 ARG 66 HD3 -0.38 -0.11 0.01 -0.04 3.22 2.70 1x2hB1 LEU 67 H 0.29 0.13 0.17 -0.55 8.37 8.42 1x2hB1 LEU 67 HA -0.14 0.32 0.89 -0.75 4.35 4.67 1x2hB1 LEU 67 HB2 -0.24 0.03 -0.00 -0.04 1.64 1.39 1x2hB1 LEU 67 HB3 -0.42 -0.07 0.03 -0.04 1.64 1.14 1x2hB1 LEU 67 HG -0.40 0.03 -0.26 -0.04 1.64 0.97 1x2hB1 LEU 67 HD13 -0.28 0.04 -0.05 -0.04 0.93 0.60 1x2hB1 LEU 67 HD23 -1.30 -0.00 -0.16 -0.04 0.89 -0.62 1x2hB1 ALA 68 H -0.17 0.61 0.32 -0.55 8.40 8.62 1x2hB1 ALA 68 HA 0.15 0.12 0.73 -0.75 4.34 4.59 1x2hB1 ALA 68 HB3 -0.24 -0.01 -0.19 -0.04 1.41 0.93 1x2hB1 ARG 69 H -0.10 0.17 0.12 -0.55 8.46 8.10 1x2hB1 ARG 69 HA -0.22 0.22 0.80 -0.75 4.34 4.39 1x2hB1 ARG 69 HB2 -0.81 0.08 0.10 -0.04 1.90 1.24 1x2hB1 ARG 69 HB3 -1.30 -0.09 -0.02 -0.04 1.80 0.35 1x2hB1 ARG 69 HG2 -0.47 0.10 -0.16 -0.04 1.67 1.10 1x2hB1 ARG 69 HG3 -0.42 0.03 -0.13 -0.04 1.67 1.11 1x2hB1 ARG 69 HD2 -2.55 -0.05 -0.01 -0.04 3.22 0.56 1x2hB1 ARG 69 HD3 -0.73 0.02 0.02 -0.04 3.22 2.48 1x2hB1 ARG 70 H -0.00 0.69 0.22 -0.55 8.46 8.81 1x2hB1 ARG 70 HA 0.18 0.09 0.69 -0.75 4.34 4.55 1x2hB1 ARG 70 HB2 0.05 -0.10 0.04 -0.04 1.90 1.85 1x2hB1 ARG 70 HB3 0.03 0.01 -0.12 -0.04 1.80 1.67 1x2hB1 ARG 70 HG2 0.03 0.19 -0.07 -0.04 1.67 1.78 1x2hB1 ARG 70 HG3 0.04 -0.25 -0.16 -0.04 1.67 1.27 1x2hB1 ARG 70 HD2 0.07 -0.08 -0.12 -0.04 3.22 3.04 1x2hB1 ARG 70 HD3 0.03 -0.01 -0.23 -0.04 3.22 2.98 1x2hB1 SER 71 H 0.05 0.08 0.10 -0.55 8.46 8.15 1x2hB1 SER 71 HA 0.25 0.13 0.33 -0.75 4.49 4.45 1x2hB1 SER 71 HB2 -0.13 -0.05 0.01 -0.04 3.95 3.74 1x2hB1 SER 71 HB3 -0.04 -0.00 -0.04 -0.04 3.93 3.81 1x2hB1 SER 72 H 0.00 -0.04 -0.11 -0.55 8.46 7.76 1x2hB1 SER 72 HA -0.01 0.07 0.46 -0.75 4.49 4.26 1x2hB1 SER 72 HB2 -0.00 -0.01 0.12 -0.04 3.95 4.02 1x2hB1 SER 72 HB3 -0.07 -0.05 0.06 -0.04 3.93 3.82 1x2hB1 GLY 73 H 0.03 0.12 0.20 -0.55 8.43 8.23 1x2hB1 GLY 73 HA2 0.05 0.01 0.52 -0.51 4.01 4.08 1x2hB1 GLY 73 HA3 0.05 0.11 0.35 -0.51 4.01 4.01 1x2hB1 GLY 74 H 0.07 0.48 -0.27 -0.55 8.43 8.15 1x2hB1 GLY 74 HA2 0.06 0.04 0.25 -0.51 4.01 3.85 1x2hB1 GLY 74 HA3 0.05 0.06 0.54 -0.51 4.01 4.16 1x2hB1 GLY 75 H 0.04 0.06 0.11 -0.55 8.43 8.09 1x2hB1 GLY 75 HA2 0.02 0.12 0.65 -0.51 4.01 4.29 1x2hB1 GLY 75 HA3 0.02 -0.04 0.36 -0.51 4.01 3.84 1x2hB1 ALA 76 H 0.01 0.05 0.15 -0.55 8.40 8.07 1x2hB1 ALA 76 HA 0.01 0.43 0.72 -0.75 4.34 4.74 1x2hB1 ALA 76 HB3 0.01 -0.01 -0.02 -0.04 1.41 1.34 1x2hB1 VAL 77 H 0.04 0.48 0.31 -0.55 8.24 8.52 1x2hB1 VAL 77 HA 0.07 0.06 0.73 -0.75 4.13 4.24 1x2hB1 VAL 77 HB 0.07 0.09 0.04 -0.04 2.12 2.29 1x2hB1 VAL 77 HG13 0.10 -0.03 -0.19 -0.04 0.97 0.81 1x2hB1 VAL 77 HG23 0.04 0.01 -0.26 -0.04 0.95 0.71 1x2hB1 PHE 78 H 0.15 0.15 0.17 -0.55 8.34 8.26 1x2hB1 PHE 78 HA 0.03 0.45 1.11 -0.75 4.62 5.46 1x2hB1 PHE 78 HB2 0.02 -0.02 -0.05 -0.04 3.15 3.06 1x2hB1 PHE 78 HB3 -0.01 -0.05 0.03 -0.04 3.06 2.99 1x2hB1 PHE 78 HD2 -0.01 0.01 -0.16 -0.04 7.28 7.08 1x2hB1 PHE 78 HE2 -0.08 -0.04 -0.15 -0.04 7.38 7.07 1x2hB1 PHE 78 HZ -0.00 -0.02 -0.04 -0.04 7.32 7.21 1x2hB1 HIS 79 H -0.90 0.46 0.31 -0.55 8.41 7.74 1x2hB1 HIS 79 HA -0.21 0.09 0.76 -0.75 4.63 4.52 1x2hB1 HIS 79 HB2 -0.28 0.04 0.00 -0.04 3.26 2.98 1x2hB1 HIS 79 HB3 -0.17 0.07 -0.10 -0.04 3.20 2.95 1x2hB1 HIS 79 HD2 -0.08 -0.02 -0.51 -0.04 6.97 6.31 1x2hB1 HIS 79 HE1 0.14 0.01 -0.15 -0.04 7.75 7.70 1x2hB1 ASP 80 H -0.14 0.16 0.16 -0.55 8.40 8.03 1x2hB1 ASP 80 HA -0.17 0.14 0.16 -0.75 4.63 4.01 1x2hB1 ASP 80 HB2 -0.02 -0.01 0.20 -0.04 2.71 2.83 1x2hB1 ASP 80 HB3 0.05 0.13 0.13 -0.04 2.70 2.97 1x2hB1 LEU 81 H -0.15 0.08 0.18 -0.55 8.37 7.93 1x2hB1 LEU 81 HA -0.23 0.22 0.56 -0.75 4.35 4.15 1x2hB1 LEU 81 HB2 -0.18 -0.03 0.12 -0.04 1.64 1.51 1x2hB1 LEU 81 HB3 -0.27 0.01 0.11 -0.04 1.64 1.44 1x2hB1 LEU 81 HG -0.29 -0.08 0.16 -0.04 1.64 1.38 1x2hB1 LEU 81 HD13 -0.68 -0.00 0.03 -0.04 0.93 0.24 1x2hB1 LEU 81 HD23 -0.52 0.07 -0.23 -0.04 0.89 0.17 1x2hB1 GLY 82 H -0.08 -0.03 -0.64 -0.55 8.43 7.13 1x2hB1 GLY 82 HA2 -0.07 0.17 0.42 -0.51 4.01 4.01 1x2hB1 GLY 82 HA3 -0.05 0.05 -0.04 -0.51 4.01 3.46 1x2hB1 ASN 83 H -0.12 0.56 -0.14 -0.55 8.53 8.28 1x2hB1 ASN 83 HA -0.11 0.16 0.86 -0.75 4.76 4.91 1x2hB1 ASN 83 HB2 -0.20 0.06 0.17 -0.04 2.88 2.87 1x2hB1 ASN 83 HB3 -0.26 0.04 -0.01 -0.04 2.79 2.52 1x2hB1 ASN 83 HD21 -0.06 0.03 -0.12 -0.04 7.03 6.84 1x2hB1 ASN 83 HD22 -0.11 -0.01 0.05 -0.04 7.74 7.63 1x2hB1 THR 84 H -0.09 0.53 0.28 -0.55 8.28 8.45 1x2hB1 THR 84 HA -0.09 0.21 0.98 -0.75 4.39 4.73 1x2hB1 THR 84 HB -0.02 0.02 0.19 -0.04 4.32 4.47 1x2hB1 THR 84 HG23 -0.02 0.00 -0.09 -0.04 1.22 1.07 1x2hB1 CYS 85 H -0.41 0.60 0.38 -0.55 8.50 8.53 1x2hB1 CYS 85 HA -0.39 0.30 1.18 -0.75 4.58 4.92 1x2hB1 CYS 85 HB2 -1.95 0.08 -0.03 -0.04 2.97 1.03 1x2hB1 CYS 85 HB3 -2.61 0.01 -0.07 -0.04 2.97 0.26 1x2hB1 PHE 86 H -0.58 0.56 0.42 -0.55 8.34 8.19 1x2hB1 PHE 86 HA -0.40 0.34 1.24 -0.75 4.62 5.04 1x2hB1 PHE 86 HB2 -0.45 -0.00 -0.04 -0.04 3.15 2.62 1x2hB1 PHE 86 HB3 -0.29 -0.02 -0.25 -0.04 3.06 2.46 1x2hB1 PHE 86 HD2 -0.14 0.02 -0.20 -0.04 7.28 6.92 1x2hB1 PHE 86 HE2 -0.12 0.04 -0.39 -0.04 7.38 6.87 1x2hB1 PHE 86 HZ -0.06 0.06 -0.24 -0.04 7.32 7.03 1x2hB1 THR 87 H -0.25 0.24 0.26 -0.55 8.28 7.98 1x2hB1 THR 87 HA -0.22 0.30 1.21 -0.75 4.39 4.93 1x2hB1 THR 87 HB 0.29 -0.06 0.13 -0.04 4.32 4.64 1x2hB1 THR 87 HG23 -0.28 0.00 -0.11 -0.04 1.22 0.79 1x2hB1 PHE 88 H -0.05 0.86 0.38 -0.55 8.34 8.98 1x2hB1 PHE 88 HA -0.03 0.51 0.98 -0.75 4.62 5.33 1x2hB1 PHE 88 HB2 0.25 -0.05 0.16 -0.04 3.15 3.48 1x2hB1 PHE 88 HB3 0.22 0.08 0.09 -0.04 3.06 3.40 1x2hB1 PHE 88 HD2 0.19 0.08 -0.08 -0.04 7.28 7.43 1x2hB1 PHE 88 HE2 0.12 0.00 -0.14 -0.04 7.38 7.32 1x2hB1 PHE 88 HZ -0.02 -0.00 -0.15 -0.04 7.32 7.10 1x2hB1 ALA 90 HA -0.08 0.11 0.44 -0.75 4.34 4.05 1x2hB1 ALA 90 HB3 -0.14 -0.05 0.11 -0.04 1.41 1.28 1x2hB1 GLY 91 H 0.01 0.22 0.22 -0.55 8.43 8.34 1x2hB1 GLY 91 HA2 0.03 0.05 0.88 -0.51 4.01 4.46 1x2hB1 GLY 91 HA3 0.03 0.28 0.59 -0.51 4.01 4.40 1x2hB1 LYS 92 H 0.06 0.45 0.07 -0.55 8.42 8.44 1x2hB1 LYS 92 HA 0.12 -0.02 0.65 -0.75 4.32 4.32 1x2hB1 LYS 92 HB2 0.05 0.09 0.10 -0.04 1.87 2.07 1x2hB1 LYS 92 HB3 0.07 -0.04 0.11 -0.04 1.79 1.88 1x2hB1 LYS 92 HG2 0.11 -0.11 -0.36 -0.04 1.46 1.06 1x2hB1 LYS 92 HG3 0.07 0.13 -0.16 -0.04 1.46 1.46 1x2hB1 LYS 92 HD2 0.10 -0.06 -0.01 -0.04 1.69 1.67 1x2hB1 LYS 92 HD3 0.16 0.04 -0.10 -0.04 1.68 1.73 1x2hB1 LYS 92 HE2 0.17 -0.06 0.01 -0.04 2.99 3.07 1x2hB1 LYS 92 HE3 0.22 -0.01 -0.14 -0.04 2.99 3.01 1x2hB1 PRO 93 HA 0.07 0.08 0.32 -0.51 4.44 4.40 1x2hB1 PRO 93 HB2 0.05 0.02 0.00 -0.04 2.28 2.30 1x2hB1 PRO 93 HB3 0.04 0.00 0.11 -0.04 2.02 2.13 1x2hB1 PRO 93 HG2 0.05 0.04 -0.04 -0.04 2.03 2.05 1x2hB1 PRO 93 HG3 0.04 -0.00 0.07 -0.04 2.03 2.09 1x2hB1 PRO 93 HD2 0.05 0.18 0.56 -0.04 3.68 4.43 1x2hB1 PRO 93 HD3 0.04 0.05 0.12 -0.04 3.65 3.81 1x2hB1 GLU 94 H 0.10 0.22 -0.33 -0.55 8.60 8.04 1x2hB1 GLU 94 HA 0.10 -0.01 0.14 -0.75 4.29 3.76 1x2hB1 GLU 94 HB2 0.10 -0.03 0.02 -0.04 2.09 2.14 1x2hB1 GLU 94 HB3 0.16 0.22 0.06 -0.04 1.99 2.39 1x2hB1 GLU 94 HG2 0.19 -0.04 -0.04 -0.04 2.34 2.41 1x2hB1 GLU 94 HG3 0.12 -0.05 0.01 -0.04 2.34 2.39 1x2hB1 TYR 95 H 0.25 0.23 -0.18 -0.55 8.29 8.03 1x2hB1 TYR 95 HA 0.12 0.06 0.56 -0.75 4.56 4.55 1x2hB1 TYR 95 HB2 0.16 -0.03 -0.12 -0.04 3.06 3.03 1x2hB1 TYR 95 HB3 0.14 0.17 -0.15 -0.04 2.98 3.10 1x2hB1 TYR 95 HD2 0.23 -0.08 -0.20 -0.04 7.15 7.07 1x2hB1 TYR 95 HE2 0.33 -0.13 -0.25 -0.04 6.85 6.76 1x2hB1 ASP 96 H -0.39 0.09 0.17 -0.55 8.40 7.73 1x2hB1 ASP 96 HA 0.06 0.27 0.50 -0.75 4.63 4.70 1x2hB1 ASP 96 HB2 -0.15 -0.22 0.23 -0.04 2.71 2.53 1x2hB1 ASP 96 HB3 -0.03 0.19 0.02 -0.04 2.70 2.84 1x2hB1 LYS 97 H -0.45 0.19 0.14 -0.55 8.42 7.75 1x2hB1 LYS 97 HA -0.68 0.16 0.26 -0.75 4.32 3.30 1x2hB1 LYS 97 HB2 -1.57 0.03 0.09 -0.04 1.87 0.39 1x2hB1 LYS 97 HB3 -0.56 0.01 0.06 -0.04 1.79 1.27 1x2hB1 LYS 97 HG2 -0.64 -0.05 -0.01 -0.04 1.46 0.71 1x2hB1 LYS 97 HG3 -1.11 0.02 0.00 -0.04 1.46 0.34 1x2hB1 LYS 97 HD2 -0.39 -0.03 0.00 -0.04 1.69 1.24 1x2hB1 LYS 97 HD3 -0.31 -0.01 -0.02 -0.04 1.68 1.31 1x2hB1 LYS 97 HE2 -0.09 0.28 0.07 -0.04 2.99 3.22 1x2hB1 LYS 97 HE3 -0.25 -0.07 -0.05 -0.04 2.99 2.58 1x2hB1 THR 98 H -0.30 0.09 -0.08 -0.55 8.28 7.44 1x2hB1 THR 98 HA -0.19 0.09 0.23 -0.75 4.39 3.76 1x2hB1 THR 98 HB -0.13 0.04 0.05 -0.04 4.32 4.24 1x2hB1 THR 98 HG23 -0.14 -0.00 0.05 -0.04 1.22 1.09 1x2hB1 ILE 99 H -0.35 0.13 -0.46 -0.55 8.25 7.02 1x2hB1 ILE 99 HA -0.29 0.05 0.14 -0.75 4.18 3.33 1x2hB1 ILE 99 HB -0.45 0.09 0.11 -0.04 1.89 1.60 1x2hB1 ILE 99 HG12 0.02 0.10 0.01 -0.04 1.49 1.59 1x2hB1 ILE 99 HG13 -0.22 0.01 0.02 -0.04 1.21 0.97 1x2hB1 ILE 99 HG23 -0.24 0.02 -0.18 -0.04 0.93 0.49 1x2hB1 ILE 99 HD13 -0.10 -0.05 0.03 -0.04 0.88 0.72 1x2hB1 SER 100 H -0.27 0.24 -0.16 -0.55 8.46 7.72 1x2hB1 SER 100 HA -0.45 0.09 0.34 -0.75 4.49 3.72 1x2hB1 SER 100 HB2 -1.19 -0.02 -0.03 -0.04 3.95 2.67 1x2hB1 SER 100 HB3 -0.26 0.05 0.00 -0.04 3.93 3.68 1x2hB1 THR 101 H -0.12 0.53 -0.12 -0.55 8.28 8.02 1x2hB1 THR 101 HA 0.12 0.04 0.41 -0.75 4.39 4.20 1x2hB1 THR 101 HB -0.09 0.06 0.07 -0.04 4.32 4.32 1x2hB1 THR 101 HG23 -0.00 -0.01 -0.11 -0.04 1.22 1.05 1x2hB1 SER 102 H -0.13 0.55 -0.21 -0.55 8.46 8.12 1x2hB1 SER 102 HA -0.07 -0.02 0.40 -0.75 4.49 4.05 1x2hB1 SER 102 HB2 -0.07 -0.03 0.03 -0.04 3.95 3.84 1x2hB1 SER 102 HB3 -0.08 -0.03 0.04 -0.04 3.93 3.82 1x2hB1 ILE 103 H -0.18 0.49 -0.03 -0.55 8.25 7.98 1x2hB1 ILE 103 HA -0.05 0.07 0.64 -0.75 4.18 4.09 1x2hB1 ILE 103 HB -0.24 0.07 0.13 -0.04 1.89 1.81 1x2hB1 ILE 103 HG12 0.10 0.09 -0.20 -0.04 1.49 1.43 1x2hB1 ILE 103 HG13 -0.16 -0.04 0.05 -0.04 1.21 1.02 1x2hB1 ILE 103 HG23 0.17 -0.03 -0.27 -0.04 0.93 0.75 1x2hB1 ILE 103 HD13 -0.17 0.03 -0.11 -0.04 0.88 0.59 1x2hB1 VAL 104 H -0.09 0.42 -0.54 -0.55 8.24 7.48 1x2hB1 VAL 104 HA -0.10 0.02 0.37 -0.75 4.13 3.67 1x2hB1 VAL 104 HB -0.08 0.20 0.16 -0.04 2.12 2.36 1x2hB1 VAL 104 HG13 -0.21 -0.03 -0.20 -0.04 0.97 0.50 1x2hB1 VAL 104 HG23 -0.30 0.04 -0.10 -0.04 0.95 0.54 1x2hB1 LEU 105 H -0.05 0.71 0.18 -0.55 8.37 8.66 1x2hB1 LEU 105 HA -0.04 -0.02 0.40 -0.75 4.35 3.93 1x2hB1 LEU 105 HB2 -0.04 -0.02 0.15 -0.04 1.64 1.68 1x2hB1 LEU 105 HB3 -0.03 0.01 0.02 -0.04 1.64 1.60 1x2hB1 LEU 105 HG -0.03 0.15 0.01 -0.04 1.64 1.73 1x2hB1 LEU 105 HD13 -0.03 -0.02 -0.14 -0.04 0.93 0.70 1x2hB1 LEU 105 HD23 -0.02 0.05 -0.15 -0.04 0.89 0.73 1x2hB1 ASN 106 H -0.04 0.74 -0.26 -0.55 8.53 8.43 1x2hB1 ASN 106 HA -0.02 -0.03 0.43 -0.75 4.76 4.38 1x2hB1 ASN 106 HB2 -0.02 0.16 0.17 -0.04 2.88 3.15 1x2hB1 ASN 106 HB3 -0.00 -0.06 -0.03 -0.04 2.79 2.66 1x2hB1 ASN 106 HD21 -0.01 -0.07 -0.03 -0.04 7.03 6.89 1x2hB1 ASN 106 HD22 0.01 0.03 0.04 -0.04 7.74 7.78 1x2hB1 ALA 107 H -0.03 0.50 -0.24 -0.55 8.40 8.08 1x2hB1 ALA 107 HA -0.02 -0.02 0.21 -0.75 4.34 3.75 1x2hB1 ALA 107 HB3 -0.05 -0.01 -0.02 -0.04 1.41 1.29 1x2hB1 LEU 108 H -0.05 0.46 -0.45 -0.55 8.37 7.79 1x2hB1 LEU 108 HA -0.04 -0.01 0.43 -0.75 4.35 3.97 1x2hB1 LEU 108 HB2 -0.04 0.14 0.20 -0.04 1.64 1.90 1x2hB1 LEU 108 HB3 -0.04 -0.03 -0.00 -0.04 1.64 1.53 1x2hB1 LEU 108 HG -0.08 0.04 -0.12 -0.04 1.64 1.43 1x2hB1 LEU 108 HD13 -0.05 -0.03 -0.20 -0.04 0.93 0.61 1x2hB1 LEU 108 HD23 -0.05 -0.02 -0.09 -0.04 0.89 0.69 1x2hB1 ASN 109 H -0.03 0.58 0.22 -0.55 8.53 8.76 1x2hB1 ASN 109 HA -0.02 0.01 0.47 -0.75 4.76 4.47 1x2hB1 ASN 109 HB2 -0.02 0.11 0.20 -0.04 2.88 3.13 1x2hB1 ASN 109 HB3 -0.01 -0.08 0.08 -0.04 2.79 2.74 1x2hB1 ASN 109 HD21 -0.02 -0.08 -0.01 -0.04 7.03 6.88 1x2hB1 ASN 109 HD22 -0.02 -0.03 -0.13 -0.04 7.74 7.52 1x2hB1 ALA 110 H -0.02 0.47 -0.62 -0.55 8.40 7.68 1x2hB1 ALA 110 HA -0.01 -0.03 0.20 -0.75 4.34 3.74 1x2hB1 ALA 110 HB3 -0.01 0.03 0.06 -0.04 1.41 1.45 1x2hB1 LEU 111 H -0.02 0.63 -0.17 -0.55 8.37 8.25 1x2hB1 LEU 111 HA -0.02 0.07 0.74 -0.75 4.35 4.38 1x2hB1 LEU 111 HB2 -0.03 0.07 0.12 -0.04 1.64 1.76 1x2hB1 LEU 111 HB3 -0.02 -0.09 0.11 -0.04 1.64 1.59 1x2hB1 LEU 111 HG -0.03 0.02 -0.04 -0.04 1.64 1.55 1x2hB1 LEU 111 HD13 -0.05 -0.00 -0.04 -0.04 0.93 0.80 1x2hB1 LEU 111 HD23 -0.03 -0.03 -0.08 -0.04 0.89 0.72 1x2hB1 GLY 112 H -0.02 0.41 -0.29 -0.55 8.43 7.99 1x2hB1 GLY 112 HA2 -0.01 0.04 0.26 -0.51 4.01 3.79 1x2hB1 GLY 112 HA3 -0.01 0.04 0.50 -0.51 4.01 4.03 1x2hB1 VAL 113 H -0.02 0.43 -0.17 -0.55 8.24 7.93 1x2hB1 VAL 113 HA -0.02 0.21 0.92 -0.75 4.13 4.49 1x2hB1 VAL 113 HB -0.03 -0.08 -0.03 -0.04 2.12 1.95 1x2hB1 VAL 113 HG13 -0.02 -0.02 -0.24 -0.04 0.97 0.65 1x2hB1 VAL 113 HG23 -0.02 0.03 -0.19 -0.04 0.95 0.72 1x2hB1 SER 114 H -0.01 0.22 0.02 -0.55 8.46 8.14 1x2hB1 SER 114 HA -0.02 0.18 0.99 -0.75 4.49 4.89 1x2hB1 SER 114 HB2 -0.01 -0.03 0.16 -0.04 3.95 4.02 1x2hB1 SER 114 HB3 -0.01 0.02 0.06 -0.04 3.93 3.96 1x2hB1 ALA 115 H -0.02 0.22 0.11 -0.55 8.40 8.17 1x2hB1 ALA 115 HA -0.01 0.27 0.99 -0.75 4.34 4.84 1x2hB1 ALA 115 HB3 -0.02 -0.02 -0.11 -0.04 1.41 1.21 1x2hB1 GLU 116 H -0.01 0.43 0.35 -0.55 8.60 8.83 1x2hB1 GLU 116 HA -0.01 0.18 0.59 -0.75 4.29 4.30 1x2hB1 GLU 116 HB2 -0.01 -0.19 0.18 -0.04 2.09 2.03 1x2hB1 GLU 116 HB3 -0.01 0.10 0.12 -0.04 1.99 2.16 1x2hB1 GLU 116 HG2 -0.01 0.07 -0.17 -0.04 2.34 2.19 1x2hB1 GLU 116 HG3 -0.01 0.01 0.02 -0.04 2.34 2.33 1x2hB1 ALA 117 H -0.01 0.11 0.11 -0.55 8.40 8.06 1x2hB1 ALA 117 HA 0.01 0.37 0.49 -0.75 4.34 4.45 1x2hB1 ALA 117 HB3 -0.01 0.01 0.05 -0.04 1.41 1.41 1x2hB1 SER 118 H 0.00 0.01 -0.10 -0.55 8.46 7.83 1x2hB1 SER 118 HA 0.00 -0.04 0.20 -0.75 4.49 3.90 1x2hB1 SER 118 HB2 0.01 -0.02 0.03 -0.04 3.95 3.93 1x2hB1 SER 118 HB3 0.00 -0.04 0.03 -0.04 3.93 3.89 1x2hB1 GLY 119 H 0.01 0.02 0.15 -0.55 8.43 8.06 1x2hB1 GLY 119 HA2 0.02 0.01 0.40 -0.51 4.01 3.92 1x2hB1 GLY 119 HA3 0.02 0.01 0.47 -0.51 4.01 4.01 1x2hB1 ARG 120 H 0.03 0.10 0.20 -0.55 8.46 8.24 1x2hB1 ARG 120 HA 0.01 0.08 0.34 -0.75 4.34 4.02 1x2hB1 ARG 120 HB2 0.06 0.05 0.01 -0.04 1.90 1.98 1x2hB1 ARG 120 HB3 0.04 0.01 0.14 -0.04 1.80 1.94 1x2hB1 ARG 120 HG2 0.03 0.00 0.11 -0.04 1.67 1.77 1x2hB1 ARG 120 HG3 0.04 -0.09 0.21 -0.04 1.67 1.79 1x2hB1 ARG 120 HD2 0.06 0.02 0.07 -0.04 3.22 3.32 1x2hB1 ARG 120 HD3 0.06 0.03 0.06 -0.04 3.22 3.33 1x2hB1 ASN 121 H 0.05 -0.06 -0.30 -0.55 8.53 7.67 1x2hB1 ASN 121 HA 0.10 0.22 0.57 -0.75 4.76 4.90 1x2hB1 ASN 121 HB2 0.07 -0.05 0.09 -0.04 2.88 2.94 1x2hB1 ASN 121 HB3 0.11 0.11 0.18 -0.04 2.79 3.15 1x2hB1 ASN 121 HD21 0.08 -0.03 0.05 -0.04 7.03 7.09 1x2hB1 ASN 121 HD22 0.07 -0.01 0.06 -0.04 7.74 7.82 1x2hB1 ASP 122 H 0.05 0.29 0.06 -0.55 8.40 8.25 1x2hB1 ASP 122 HA 0.07 0.24 0.57 -0.75 4.63 4.75 1x2hB1 ASP 122 HB2 0.03 0.15 0.04 -0.04 2.71 2.89 1x2hB1 ASP 122 HB3 0.03 -0.03 0.07 -0.04 2.70 2.72 1x2hB1 LEU 123 H 0.04 0.55 0.40 -0.55 8.37 8.80 1x2hB1 LEU 123 HA 0.02 0.37 1.00 -0.75 4.35 4.98 1x2hB1 LEU 123 HB2 0.02 -0.11 0.11 -0.04 1.64 1.62 1x2hB1 LEU 123 HB3 0.00 -0.01 0.01 -0.04 1.64 1.61 1x2hB1 LEU 123 HG 0.08 0.04 -0.31 -0.04 1.64 1.40 1x2hB1 LEU 123 HD13 0.01 -0.01 -0.13 -0.04 0.93 0.76 1x2hB1 LEU 123 HD23 0.03 0.04 -0.15 -0.04 0.89 0.76 1x2hB1 VAL 124 H 0.00 0.49 0.31 -0.55 8.24 8.50 1x2hB1 VAL 124 HA -0.00 0.22 1.26 -0.75 4.13 4.85 1x2hB1 VAL 124 HB -0.00 0.06 -0.20 -0.04 2.12 1.94 1x2hB1 VAL 124 HG13 0.01 -0.00 -0.40 -0.04 0.97 0.53 1x2hB1 VAL 124 HG23 0.00 -0.04 -0.16 -0.04 0.95 0.71 1x2hB1 VAL 125 H -0.01 0.55 0.29 -0.55 8.24 8.52 1x2hB1 VAL 125 HA -0.01 0.21 0.94 -0.75 4.13 4.52 1x2hB1 VAL 125 HB -0.01 0.00 0.16 -0.04 2.12 2.23 1x2hB1 VAL 125 HG13 -0.01 0.01 -0.17 -0.04 0.97 0.76 1x2hB1 VAL 125 HG23 -0.01 0.03 -0.14 -0.04 0.95 0.79 1x2hB1 LYS 126 H -0.01 0.19 0.11 -0.55 8.42 8.17 1x2hB1 LYS 126 HA -0.00 0.09 0.65 -0.75 4.32 4.31 1x2hB1 LYS 126 HB2 -0.01 0.01 0.16 -0.04 1.87 1.99 1x2hB1 LYS 126 HB3 -0.00 0.05 -0.02 -0.04 1.79 1.77 1x2hB1 LYS 126 HG2 -0.00 -0.08 -0.06 -0.04 1.46 1.27 1x2hB1 LYS 126 HG3 -0.01 0.01 0.01 -0.04 1.46 1.44 1x2hB1 LYS 126 HD2 -0.00 0.02 -0.04 -0.04 1.69 1.63 1x2hB1 LYS 126 HD3 -0.00 0.01 -0.08 -0.04 1.68 1.57 1x2hB1 LYS 126 HE2 -0.00 -0.05 -0.08 -0.04 2.99 2.82 1x2hB1 LYS 126 HE3 -0.00 -0.00 -0.04 -0.04 2.99 2.90 1x2hB1 THR 127 H -0.00 1.53 0.51 -0.55 8.28 9.77 1x2hB1 THR 127 HA -0.01 0.21 0.91 -0.75 4.39 4.75 1x2hB1 THR 127 HB -0.01 -0.18 0.11 -0.04 4.32 4.20 1x2hB1 THR 127 HG23 -0.01 0.02 -0.18 -0.04 1.22 1.02 1x2hB1 VAL 128 H -0.00 0.16 0.15 -0.55 8.24 7.99 1x2hB1 VAL 128 HA -0.00 0.09 0.37 -0.75 4.13 3.84 1x2hB1 VAL 128 HB -0.00 -0.03 0.17 -0.04 2.12 2.22 1x2hB1 VAL 128 HG13 -0.00 0.01 -0.09 -0.04 0.97 0.85 1x2hB1 VAL 128 HG23 -0.00 0.01 0.07 -0.04 0.95 0.98 1x2hB1 GLU 129 H -0.00 0.05 -0.16 -0.55 8.60 7.93 1x2hB1 GLU 129 HA -0.00 0.13 0.51 -0.75 4.29 4.16 1x2hB1 GLU 129 HB2 -0.00 0.01 -0.06 -0.04 2.09 1.99 1x2hB1 GLU 129 HB3 -0.00 0.03 0.12 -0.04 1.99 2.09 1x2hB1 GLU 129 HG2 -0.00 0.02 0.01 -0.04 2.34 2.32 1x2hB1 GLU 129 HG3 -0.00 -0.03 -0.04 -0.04 2.34 2.22 1x2hB1 GLY 130 H -0.00 0.53 -0.58 -0.55 8.43 7.83 1x2hB1 GLY 130 HA2 -0.00 0.04 0.24 -0.51 4.01 3.78 1x2hB1 GLY 130 HA3 -0.00 0.14 0.88 -0.51 4.01 4.52 1x2hB1 ASP 131 H -0.00 0.24 0.13 -0.55 8.40 8.22 1x2hB1 ASP 131 HA -0.00 0.19 0.78 -0.75 4.63 4.84 1x2hB1 ASP 131 HB2 0.00 0.00 0.13 -0.04 2.71 2.80 1x2hB1 ASP 131 HB3 0.00 0.01 -0.14 -0.04 2.70 2.53 1x2hB1 ARG 132 H -0.00 0.65 0.26 -0.55 8.46 8.81 1x2hB1 ARG 132 HA -0.00 0.38 0.85 -0.75 4.34 4.81 1x2hB1 ARG 132 HB2 -0.01 0.02 0.08 -0.04 1.90 1.95 1x2hB1 ARG 132 HB3 -0.01 -0.03 -0.14 -0.04 1.80 1.58 1x2hB1 ARG 132 HG2 -0.00 0.10 -0.33 -0.04 1.67 1.40 1x2hB1 ARG 132 HG3 -0.00 -0.05 -0.33 -0.04 1.67 1.25 1x2hB1 ARG 132 HD2 -0.01 -0.00 -0.16 -0.04 3.22 3.01 1x2hB1 ARG 132 HD3 -0.01 0.04 -0.19 -0.04 3.22 3.02 1x2hB1 LYS 133 H -0.00 0.75 0.44 -0.55 8.42 9.06 1x2hB1 LYS 133 HA 0.00 0.11 0.67 -0.75 4.32 4.35 1x2hB1 LYS 133 HB2 0.01 0.02 0.08 -0.04 1.87 1.94 1x2hB1 LYS 133 HB3 0.00 0.04 0.25 -0.04 1.79 2.05 1x2hB1 LYS 133 HG2 0.00 -0.05 -0.21 -0.04 1.46 1.16 1x2hB1 LYS 133 HG3 0.01 -0.16 -0.19 -0.04 1.46 1.07 1x2hB1 LYS 133 HD2 0.02 0.04 -0.26 -0.04 1.69 1.45 1x2hB1 LYS 133 HD3 0.02 0.02 -0.04 -0.04 1.68 1.63 1x2hB1 LYS 133 HE2 0.02 0.01 -0.05 -0.04 2.99 2.93 1x2hB1 LYS 133 HE3 0.01 0.01 -0.06 -0.04 2.99 2.91 1x2hB1 VAL 134 H 0.00 0.61 0.50 -0.55 8.24 8.81 1x2hB1 VAL 134 HA -0.01 0.29 1.04 -0.75 4.13 4.69 1x2hB1 VAL 134 HB -0.02 -0.06 0.13 -0.04 2.12 2.13 1x2hB1 VAL 134 HG13 -0.01 0.07 -0.08 -0.04 0.97 0.91 1x2hB1 VAL 134 HG23 -0.01 0.00 -0.08 -0.04 0.95 0.82 1x2hB1 SER 135 H 0.01 0.19 0.14 -0.55 8.46 8.26 1x2hB1 SER 135 HA 0.03 0.20 0.93 -0.75 4.49 4.89 1x2hB1 SER 135 HB2 0.01 0.02 -0.17 -0.04 3.95 3.78 1x2hB1 SER 135 HB3 0.03 -0.12 0.12 -0.04 3.93 3.91 1x2hB1 GLY 136 H 0.03 0.19 0.24 -0.55 8.43 8.34 1x2hB1 GLY 136 HA2 0.06 0.15 0.84 -0.51 4.01 4.55 1x2hB1 GLY 136 HA3 0.03 -0.01 0.34 -0.51 4.01 3.87 1x2hB1 SER 137 H 0.12 0.31 0.16 -0.55 8.46 8.51 1x2hB1 SER 137 HA 0.05 0.07 0.71 -0.75 4.49 4.56 1x2hB1 SER 137 HB2 0.22 0.16 0.11 -0.04 3.95 4.39 1x2hB1 SER 137 HB3 0.28 -0.06 -0.10 -0.04 3.93 4.01 1x2hB1 ALA 138 H 0.27 0.66 0.39 -0.55 8.40 9.18 1x2hB1 ALA 138 HA 0.25 0.12 0.68 -0.75 4.34 4.64 1x2hB1 ALA 138 HB3 0.29 0.00 0.07 -0.04 1.41 1.73 1x2hB1 TYR 139 H 0.30 0.17 0.20 -0.55 8.29 8.41 1x2hB1 TYR 139 HA 0.28 0.33 1.16 -0.75 4.56 5.58 1x2hB1 TYR 139 HB2 0.01 -0.01 -0.04 -0.04 3.06 2.99 1x2hB1 TYR 139 HB3 0.07 -0.05 0.07 -0.04 2.98 3.03 1x2hB1 TYR 139 HD2 0.07 -0.02 -0.10 -0.04 7.15 7.06 1x2hB1 TYR 139 HE2 0.24 0.04 -0.21 -0.04 6.85 6.88 1x2hB1 ARG 140 H -0.50 0.67 0.42 -0.55 8.46 8.49 1x2hB1 ARG 140 HA -0.05 0.04 0.42 -0.75 4.34 3.99 1x2hB1 ARG 140 HB2 -0.00 -0.00 -0.26 -0.04 1.90 1.60 1x2hB1 ARG 140 HB3 0.02 0.02 -0.04 -0.04 1.80 1.76 1x2hB1 ARG 140 HG2 0.03 -0.14 0.24 -0.04 1.67 1.76 1x2hB1 ARG 140 HG3 0.04 0.05 0.21 -0.04 1.67 1.93 1x2hB1 ARG 140 HD2 0.00 0.02 -0.03 -0.04 3.22 3.17 1x2hB1 ARG 140 HD3 0.04 -0.00 0.05 -0.04 3.22 3.26 1x2hB1 GLU 141 H 0.00 0.21 0.24 -0.55 8.60 8.50 1x2hB1 GLU 141 HA -0.03 0.25 1.25 -0.75 4.29 5.01 1x2hB1 GLU 141 HB2 0.07 -0.12 0.09 -0.04 2.09 2.09 1x2hB1 GLU 141 HB3 0.06 0.12 -0.06 -0.04 1.99 2.07 1x2hB1 GLU 141 HG2 0.12 0.19 0.14 -0.04 2.34 2.74 1x2hB1 GLU 141 HG3 -0.04 -0.09 -0.19 -0.04 2.34 1.98 1x2hB1 THR 142 H 0.00 0.72 0.38 -0.55 8.28 8.84 1x2hB1 THR 142 HA 0.00 0.17 0.73 -0.75 4.39 4.54 1x2hB1 THR 142 HB -0.06 -0.09 0.27 -0.04 4.32 4.41 1x2hB1 THR 142 HG23 -0.09 0.04 -0.08 -0.04 1.22 1.05 1x2hB1 LYS 143 H -0.01 0.14 0.20 -0.55 8.42 8.20 1x2hB1 LYS 143 HA 0.02 0.13 0.54 -0.75 4.32 4.26 1x2hB1 LYS 143 HB2 -0.01 -0.03 0.19 -0.04 1.87 1.98 1x2hB1 LYS 143 HB3 -0.00 0.03 0.03 -0.04 1.79 1.81 1x2hB1 LYS 143 HG2 0.01 0.03 0.12 -0.04 1.46 1.58 1x2hB1 LYS 143 HG3 0.01 -0.00 0.06 -0.04 1.46 1.48 1x2hB1 LYS 143 HD2 0.00 -0.00 0.03 -0.04 1.69 1.68 1x2hB1 LYS 143 HD3 -0.00 -0.01 0.04 -0.04 1.68 1.67 1x2hB1 LYS 143 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 1x2hB1 LYS 143 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 1x2hB1 ASP 144 H -0.02 -0.04 -0.06 -0.55 8.40 7.73 1x2hB1 ASP 144 HA 0.01 0.29 1.03 -0.75 4.63 5.21 1x2hB1 ASP 144 HB2 -0.01 0.05 0.13 -0.04 2.71 2.83 1x2hB1 ASP 144 HB3 -0.02 -0.06 -0.01 -0.04 2.70 2.57 1x2hB1 ARG 145 H -0.01 0.01 0.01 -0.55 8.46 7.93 1x2hB1 ARG 145 HA 0.05 0.11 0.72 -0.75 4.34 4.46 1x2hB1 ARG 145 HB2 -0.00 0.32 0.03 -0.04 1.90 2.20 1x2hB1 ARG 145 HB3 -0.03 -0.08 -0.10 -0.04 1.80 1.55 1x2hB1 ARG 145 HG2 -0.11 -0.27 0.01 -0.04 1.67 1.27 1x2hB1 ARG 145 HG3 -0.02 0.01 -0.35 -0.04 1.67 1.27 1x2hB1 ARG 145 HD2 -0.34 0.13 -0.05 -0.04 3.22 2.92 1x2hB1 ARG 145 HD3 -0.05 0.11 -0.13 -0.04 3.22 3.10 1x2hB1 GLY 146 H 0.13 0.70 0.32 -0.55 8.43 9.03 1x2hB1 GLY 146 HA2 0.02 0.10 0.93 -0.51 4.01 4.54 1x2hB1 GLY 146 HA3 0.31 -0.06 0.39 -0.51 4.01 4.14 1x2hB1 PHE 147 H -0.25 0.50 0.37 -0.55 8.34 8.40 1x2hB1 PHE 147 HA 0.08 0.39 0.99 -0.75 4.62 5.32 1x2hB1 PHE 147 HB2 0.10 0.06 -0.24 -0.04 3.15 3.02 1x2hB1 PHE 147 HB3 0.04 -0.08 0.03 -0.04 3.06 3.01 1x2hB1 PHE 147 HD2 -0.06 0.00 -0.30 -0.04 7.28 6.88 1x2hB1 PHE 147 HE2 -0.61 -0.01 -0.13 -0.04 7.38 6.58 1x2hB1 PHE 147 HZ -0.03 -0.07 -0.09 -0.04 7.32 7.09 1x2hB1 HIS 148 H -0.21 0.69 0.29 -0.55 8.41 8.64 1x2hB1 HIS 148 HA 0.28 0.22 1.13 -0.75 4.63 5.52 1x2hB1 HIS 148 HB2 0.70 -0.04 -0.14 -0.04 3.26 3.75 1x2hB1 HIS 148 HB3 0.47 -0.04 0.11 -0.04 3.20 3.70 1x2hB1 HIS 148 HD2 0.33 0.23 -0.01 -0.04 6.97 7.47 1x2hB1 HIS 148 HE1 0.19 -0.02 -0.22 -0.04 7.75 7.66 1x2hB1 HIS 149 H 0.39 0.63 0.43 -0.55 8.41 9.32 1x2hB1 HIS 149 HA -0.61 0.23 0.83 -0.75 4.63 4.33 1x2hB1 HIS 149 HB2 -0.07 0.05 0.23 -0.04 3.26 3.44 1x2hB1 HIS 149 HB3 -0.20 -0.03 0.07 -0.04 3.20 3.00 1x2hB1 HIS 149 HD2 0.16 0.08 0.27 -0.04 6.97 7.43 1x2hB1 HIS 149 HE1 0.16 -0.02 -0.10 -0.04 7.75 7.73 1x2hB1 GLY 150 H -1.22 0.50 0.42 -0.55 8.43 7.59 1x2hB1 GLY 150 HA2 -0.30 -0.01 0.36 -0.51 4.01 3.55 1x2hB1 GLY 150 HA3 -0.31 0.18 0.77 -0.51 4.01 4.14 1x2hB1 THR 151 H -0.01 0.66 0.42 -0.55 8.28 8.79 1x2hB1 THR 151 HA -0.09 0.30 1.16 -0.75 4.39 5.00 1x2hB1 THR 151 HB -0.09 -0.09 0.05 -0.04 4.32 4.15 1x2hB1 THR 151 HG23 -0.22 0.00 -0.08 -0.04 1.22 0.89 1x2hB1 LEU 152 H -0.04 0.81 0.42 -0.55 8.37 9.02 1x2hB1 LEU 152 HA -0.01 0.30 0.97 -0.75 4.35 4.86 1x2hB1 LEU 152 HB2 -0.06 -0.01 0.21 -0.04 1.64 1.74 1x2hB1 LEU 152 HB3 -0.05 -0.00 -0.03 -0.04 1.64 1.51 1x2hB1 LEU 152 HG -0.08 -0.01 -0.22 -0.04 1.64 1.29 1x2hB1 LEU 152 HD13 -0.16 -0.01 -0.09 -0.04 0.93 0.63 1x2hB1 LEU 152 HD23 -0.06 0.04 0.03 -0.04 0.89 0.85 1x2hB1 LEU 153 H -0.03 0.74 0.21 -0.55 8.37 8.74 1x2hB1 LEU 153 HA -0.05 0.02 0.75 -0.75 4.35 4.31 1x2hB1 LEU 153 HB2 -0.02 0.19 0.16 -0.04 1.64 1.93 1x2hB1 LEU 153 HB3 -0.02 -0.13 -0.01 -0.04 1.64 1.44 1x2hB1 LEU 153 HG -0.03 0.02 -0.11 -0.04 1.64 1.48 1x2hB1 LEU 153 HD13 -0.01 0.02 -0.20 -0.04 0.93 0.69 1x2hB1 LEU 153 HD23 -0.04 -0.02 -0.09 -0.04 0.89 0.70 1x2hB1 LEU 154 H -0.04 0.50 0.46 -0.55 8.37 8.75 1x2hB1 LEU 154 HA -0.02 0.09 0.90 -0.75 4.35 4.56 1x2hB1 LEU 154 HB2 -0.03 -0.00 0.21 -0.04 1.64 1.77 1x2hB1 LEU 154 HB3 -0.02 0.07 0.01 -0.04 1.64 1.66 1x2hB1 LEU 154 HG -0.00 -0.03 -0.05 -0.04 1.64 1.51 1x2hB1 LEU 154 HD13 -0.01 0.00 -0.20 -0.04 0.93 0.69 1x2hB1 LEU 154 HD23 -0.04 0.06 -0.23 -0.04 0.89 0.64 1x2hB1 ASN 155 H -0.03 0.53 0.33 -0.55 8.53 8.81 1x2hB1 ASN 155 HA -0.02 0.17 0.85 -0.75 4.76 5.01 1x2hB1 ASN 155 HB2 -0.02 0.02 -0.08 -0.04 2.88 2.76 1x2hB1 ASN 155 HB3 -0.03 -0.07 0.16 -0.04 2.79 2.81 1x2hB1 ASN 155 HD21 -0.01 0.03 -0.00 -0.04 7.03 7.01 1x2hB1 ASN 155 HD22 -0.02 -0.01 -0.01 -0.04 7.74 7.66 1x2hB1 ALA 156 H -0.02 0.13 -0.04 -0.55 8.40 7.93 1x2hB1 ALA 156 HA 0.00 -0.02 0.15 -0.75 4.34 3.71 1x2hB1 ALA 156 HB3 -0.01 0.05 -0.14 -0.04 1.41 1.27 1x2hB1 ASP 157 H 0.07 0.13 0.13 -0.55 8.40 8.18 1x2hB1 ASP 157 HA 0.01 0.14 0.91 -0.75 4.63 4.93 1x2hB1 ASP 157 HB2 0.03 0.09 0.13 -0.04 2.71 2.92 1x2hB1 ASP 157 HB3 0.06 0.01 0.19 -0.04 2.70 2.91 1x2hB1 LEU 158 H -0.00 0.00 0.17 -0.55 8.37 8.00 1x2hB1 LEU 158 HA 0.01 0.06 0.25 -0.75 4.35 3.92 1x2hB1 LEU 158 HB2 -0.02 0.04 -0.06 -0.04 1.64 1.56 1x2hB1 LEU 158 HB3 -0.01 0.04 0.05 -0.04 1.64 1.68 1x2hB1 LEU 158 HG -0.00 0.08 0.09 -0.04 1.64 1.77 1x2hB1 LEU 158 HD13 -0.01 0.01 0.20 -0.04 0.93 1.09 1x2hB1 LEU 158 HD23 -0.01 0.01 0.05 -0.04 0.89 0.89 1x2hB1 SER 159 H -0.04 0.07 -0.22 -0.55 8.46 7.72 1x2hB1 SER 159 HA -0.06 0.15 0.35 -0.75 4.49 4.18 1x2hB1 SER 159 HB2 -0.06 0.06 0.00 -0.04 3.95 3.91 1x2hB1 SER 159 HB3 -0.04 0.02 0.04 -0.04 3.93 3.91 1x2hB1 ARG 160 H -0.15 0.20 -0.40 -0.55 8.46 7.57 1x2hB1 ARG 160 HA -0.18 0.06 0.04 -0.75 4.34 3.51 1x2hB1 ARG 160 HB2 -0.44 0.20 0.07 -0.04 1.90 1.69 1x2hB1 ARG 160 HB3 -0.58 0.04 -0.13 -0.04 1.80 1.09 1x2hB1 ARG 160 HG2 -0.08 -0.06 -0.03 -0.04 1.67 1.47 1x2hB1 ARG 160 HG3 -0.04 -0.04 0.03 -0.04 1.67 1.58 1x2hB1 ARG 160 HD2 0.07 0.04 -0.05 -0.04 3.22 3.24 1x2hB1 ARG 160 HD3 0.03 0.02 -0.02 -0.04 3.22 3.20 1x2hB1 LEU 161 H -0.36 0.17 -0.16 -0.55 8.37 7.48 1x2hB1 LEU 161 HA -0.22 0.05 0.25 -0.75 4.35 3.69 1x2hB1 LEU 161 HB2 -0.01 -0.04 0.02 -0.04 1.64 1.57 1x2hB1 LEU 161 HB3 -0.05 0.04 -0.01 -0.04 1.64 1.57 1x2hB1 LEU 161 HG 0.02 0.01 -0.36 -0.04 1.64 1.27 1x2hB1 LEU 161 HD13 0.15 -0.02 -0.24 -0.04 0.93 0.78 1x2hB1 LEU 161 HD23 0.04 0.00 -0.13 -0.04 0.89 0.76 1x2hB1 ALA 162 H -0.10 0.22 -0.28 -0.55 8.40 7.69 1x2hB1 ALA 162 HA -0.06 0.03 0.48 -0.75 4.34 4.04 1x2hB1 ALA 162 HB3 -0.07 0.04 0.07 -0.04 1.41 1.41 1x2hB1 ASN 163 H -0.24 0.78 -0.26 -0.55 8.53 8.27 1x2hB1 ASN 163 HA -0.24 0.10 0.59 -0.75 4.76 4.46 1x2hB1 ASN 163 HB2 -0.80 0.09 0.01 -0.04 2.88 2.14 1x2hB1 ASN 163 HB3 -0.63 -0.05 0.11 -0.04 2.79 2.17 1x2hB1 ASN 163 HD21 -0.13 -0.06 -0.04 -0.04 7.03 6.75 1x2hB1 ASN 163 HD22 -0.22 -0.00 -0.02 -0.04 7.74 7.46 1x2hB1 TYR 164 H -0.08 0.42 -0.22 -0.55 8.29 7.86 1x2hB1 TYR 164 HA -0.01 0.19 0.97 -0.75 4.56 4.95 1x2hB1 TYR 164 HB2 -0.01 0.04 -0.01 -0.04 3.06 3.04 1x2hB1 TYR 164 HB3 0.02 -0.01 0.03 -0.04 2.98 2.99 1x2hB1 TYR 164 HD2 -0.07 0.02 -0.09 -0.04 7.15 6.98 1x2hB1 TYR 164 HE2 -0.06 -0.02 -0.11 -0.04 6.85 6.61 1x2hB1 LEU 165 H -0.01 0.14 -0.05 -0.55 8.37 7.91 1x2hB1 LEU 165 HA 0.03 0.27 0.88 -0.75 4.35 4.78 1x2hB1 LEU 165 HB2 -0.01 -0.04 0.08 -0.04 1.64 1.64 1x2hB1 LEU 165 HB3 0.00 0.12 0.02 -0.04 1.64 1.74 1x2hB1 LEU 165 HG 0.04 0.09 -0.08 -0.04 1.64 1.65 1x2hB1 LEU 165 HD13 0.01 -0.03 -0.07 -0.04 0.93 0.80 1x2hB1 LEU 165 HD23 0.04 0.01 -0.20 -0.04 0.89 0.70 1x2hB1 ASN 166 H 0.02 0.38 0.08 -0.55 8.53 8.46 1x2hB1 ASN 166 HA 0.00 0.05 0.61 -0.75 4.76 4.66 1x2hB1 ASN 166 HB2 0.02 0.11 -0.01 -0.04 2.88 2.96 1x2hB1 ASN 166 HB3 0.02 -0.03 0.05 -0.04 2.79 2.78 1x2hB1 ASN 166 HD21 0.06 0.22 -0.44 -0.04 7.03 6.83 1x2hB1 ASN 166 HD22 0.04 0.54 -0.24 -0.04 7.74 8.04 1x2hB1 PRO 167 HA -0.02 0.06 0.45 -0.51 4.44 4.42 1x2hB1 PRO 167 HB2 -0.02 -0.06 -0.04 -0.04 2.28 2.12 1x2hB1 PRO 167 HB3 -0.02 0.05 0.09 -0.04 2.02 2.10 1x2hB1 PRO 167 HG2 -0.01 -0.01 0.04 -0.04 2.03 2.00 1x2hB1 PRO 167 HG3 -0.01 0.03 0.06 -0.04 2.03 2.06 1x2hB1 PRO 167 HD2 -0.00 0.06 0.22 -0.04 3.68 3.92 1x2hB1 PRO 167 HD3 -0.02 0.18 0.17 -0.04 3.65 3.95 1x2hB1 ASP 168 H -0.02 0.15 0.09 -0.55 8.40 8.06 1x2hB1 ASP 168 HA -0.02 0.21 0.78 -0.75 4.63 4.86 1x2hB1 ASP 168 HB2 -0.02 0.24 -0.11 -0.04 2.71 2.78 1x2hB1 ASP 168 HB3 -0.03 -0.05 0.13 -0.04 2.70 2.70 1x2hB1 LYS 169 H -0.02 0.28 0.04 -0.55 8.42 8.16 1x2hB1 LYS 169 HA -0.03 0.08 0.21 -0.75 4.32 3.83 1x2hB1 LYS 169 HB2 -0.02 -0.00 0.14 -0.04 1.87 1.94 1x2hB1 LYS 169 HB3 -0.03 0.07 -0.02 -0.04 1.79 1.77 1x2hB1 LYS 169 HG2 -0.02 0.04 0.01 -0.04 1.46 1.46 1x2hB1 LYS 169 HG3 -0.02 -0.03 0.00 -0.04 1.46 1.38 1x2hB1 LYS 169 HD2 -0.01 0.03 0.01 -0.04 1.69 1.68 1x2hB1 LYS 169 HD3 -0.01 0.03 -0.00 -0.04 1.68 1.66 1x2hB1 LYS 169 HE2 -0.01 -0.03 0.04 -0.04 2.99 2.95 1x2hB1 LYS 169 HE3 -0.00 0.06 0.00 -0.04 2.99 3.01 1x2hB1 LYS 170 H -0.05 0.12 -0.14 -0.55 8.42 7.80 1x2hB1 LYS 170 HA -0.07 0.12 0.20 -0.75 4.32 3.81 1x2hB1 LYS 170 HB2 -0.11 -0.01 -0.09 -0.04 1.87 1.62 1x2hB1 LYS 170 HB3 -0.15 0.03 -0.01 -0.04 1.79 1.62 1x2hB1 LYS 170 HG2 -0.06 0.00 -0.02 -0.04 1.46 1.35 1x2hB1 LYS 170 HG3 -0.06 -0.02 -0.02 -0.04 1.46 1.32 1x2hB1 LYS 170 HD2 -0.12 -0.02 -0.18 -0.04 1.69 1.32 1x2hB1 LYS 170 HD3 -0.12 -0.00 0.00 -0.04 1.68 1.52 1x2hB1 LYS 170 HE2 -0.02 -0.03 0.00 -0.04 2.99 2.89 1x2hB1 LYS 170 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.89 1x2hB1 LYS 171 H -0.06 0.13 -0.41 -0.55 8.42 7.53 1x2hB1 LYS 171 HA -0.09 0.09 0.42 -0.75 4.32 3.98 1x2hB1 LYS 171 HB2 -0.06 -0.05 0.03 -0.04 1.87 1.75 1x2hB1 LYS 171 HB3 -0.04 0.11 0.15 -0.04 1.79 1.97 1x2hB1 LYS 171 HG2 -0.04 0.02 -0.23 -0.04 1.46 1.17 1x2hB1 LYS 171 HG3 -0.05 0.00 -0.07 -0.04 1.46 1.30 1x2hB1 LYS 171 HD2 -0.03 -0.04 -0.03 -0.04 1.69 1.55 1x2hB1 LYS 171 HD3 -0.02 0.03 -0.03 -0.04 1.68 1.62 1x2hB1 LYS 171 HE2 -0.03 0.02 -0.07 -0.04 2.99 2.88 1x2hB1 LYS 171 HE3 -0.03 -0.04 -0.05 -0.04 2.99 2.83 1x2hB1 LEU 172 H -0.04 0.54 0.05 -0.55 8.37 8.38 1x2hB1 LEU 172 HA -0.03 0.03 0.36 -0.75 4.35 3.95 1x2hB1 LEU 172 HB2 -0.03 0.06 0.03 -0.04 1.64 1.66 1x2hB1 LEU 172 HB3 -0.03 -0.01 0.07 -0.04 1.64 1.64 1x2hB1 LEU 172 HG -0.03 0.21 -0.06 -0.04 1.64 1.72 1x2hB1 LEU 172 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.83 1x2hB1 LEU 172 HD23 -0.03 -0.06 0.04 -0.04 0.89 0.80 1x2hB1 ALA 173 H -0.04 0.68 -0.06 -0.55 8.40 8.43 1x2hB1 ALA 173 HA -0.03 0.08 0.48 -0.75 4.34 4.12 1x2hB1 ALA 173 HB3 -0.04 -0.03 0.04 -0.04 1.41 1.34 1x2hB1 ALA 174 H -0.07 0.26 -0.57 -0.55 8.40 7.47 1x2hB1 ALA 174 HA -0.06 0.14 0.88 -0.75 4.34 4.55 1x2hB1 ALA 174 HB3 -0.11 -0.02 0.11 -0.04 1.41 1.34 1x2hB1 LYS 175 H -0.04 0.24 -0.36 -0.55 8.42 7.71 1x2hB1 LYS 175 HA -0.03 0.13 0.35 -0.75 4.32 4.02 1x2hB1 LYS 175 HB2 -0.03 0.06 0.02 -0.04 1.87 1.88 1x2hB1 LYS 175 HB3 -0.02 -0.05 0.08 -0.04 1.79 1.75 1x2hB1 LYS 175 HG2 -0.03 0.04 -0.18 -0.04 1.46 1.24 1x2hB1 LYS 175 HG3 -0.02 -0.07 -0.00 -0.04 1.46 1.33 1x2hB1 LYS 175 HD2 -0.01 -0.08 0.06 -0.04 1.69 1.61 1x2hB1 LYS 175 HD3 -0.02 0.01 0.19 -0.04 1.68 1.82 1x2hB1 LYS 175 HE2 -0.03 0.13 0.06 -0.04 2.99 3.11 1x2hB1 LYS 175 HE3 -0.01 -0.10 0.04 -0.04 2.99 2.87 1x2hB1 ARG 183 HA -0.00 0.04 0.19 -0.75 4.34 3.81 1x2hB1 ARG 183 HB2 -0.00 -0.02 0.08 -0.04 1.90 1.91 1x2hB1 ARG 183 HB3 -0.00 -0.03 -0.02 -0.04 1.80 1.70 1x2hB1 ARG 183 HG2 -0.00 0.08 0.13 -0.04 1.67 1.84 1x2hB1 ARG 183 HG3 -0.00 -0.00 0.07 -0.04 1.67 1.69 1x2hB1 ARG 183 HD2 0.00 -0.01 0.03 -0.04 3.22 3.20 1x2hB1 ARG 183 HD3 0.00 -0.01 0.01 -0.04 3.22 3.18 1x2hB1 VAL 184 H -0.01 0.28 0.12 -0.55 8.24 8.08 1x2hB1 VAL 184 HA -0.00 0.04 1.08 -0.75 4.13 4.50 1x2hB1 VAL 184 HB -0.00 -0.03 0.12 -0.04 2.12 2.16 1x2hB1 VAL 184 HG13 -0.01 0.00 -0.21 -0.04 0.97 0.72 1x2hB1 VAL 184 HG23 0.00 -0.01 -0.07 -0.04 0.95 0.84 1x2hB1 THR 185 H -0.01 0.55 0.07 -0.55 8.28 8.34 1x2hB1 THR 185 HA -0.01 0.12 1.16 -0.75 4.39 4.91 1x2hB1 THR 185 HB -0.01 -0.07 -0.12 -0.04 4.32 4.08 1x2hB1 THR 185 HG23 -0.01 -0.01 -0.20 -0.04 1.22 0.96 1x2hB1 ASN 186 H -0.01 0.07 0.13 -0.55 8.53 8.18 1x2hB1 ASN 186 HA -0.02 0.07 0.39 -0.75 4.76 4.45 1x2hB1 ASN 186 HB2 -0.01 -0.02 0.11 -0.04 2.88 2.92 1x2hB1 ASN 186 HB3 -0.01 0.05 0.02 -0.04 2.79 2.81 1x2hB1 ASN 186 HD21 -0.01 0.37 -0.04 -0.04 7.03 7.31 1x2hB1 ASN 186 HD22 -0.01 0.00 -0.02 -0.04 7.74 7.67 1x2hB1 LEU 187 H -0.02 0.48 0.36 -0.55 8.37 8.64 1x2hB1 LEU 187 HA -0.02 0.12 0.51 -0.75 4.35 4.21 1x2hB1 LEU 187 HB2 -0.02 -0.02 0.28 -0.04 1.64 1.83 1x2hB1 LEU 187 HB3 -0.02 -0.04 0.00 -0.04 1.64 1.54 1x2hB1 LEU 187 HG -0.03 0.14 0.04 -0.04 1.64 1.75 1x2hB1 LEU 187 HD13 -0.04 -0.02 -0.07 -0.04 0.93 0.76 1x2hB1 LEU 187 HD23 -0.03 -0.00 -0.03 -0.04 0.89 0.79 1x2hB1 THR 188 H -0.01 0.37 -0.02 -0.55 8.28 8.07 1x2hB1 THR 188 HA -0.01 0.19 0.14 -0.75 4.39 3.96 1x2hB1 THR 188 HB -0.01 -0.00 -0.00 -0.04 4.32 4.27 1x2hB1 THR 188 HG23 -0.01 0.05 -0.01 -0.04 1.22 1.21 1x2hB1 GLU 189 H -0.01 0.17 -0.50 -0.55 8.60 7.72 1x2hB1 GLU 189 HA -0.01 0.04 0.34 -0.75 4.29 3.91 1x2hB1 GLU 189 HB2 -0.01 0.15 -0.10 -0.04 2.09 2.10 1x2hB1 GLU 189 HB3 -0.01 -0.02 0.04 -0.04 1.99 1.96 1x2hB1 GLU 189 HG2 -0.01 -0.01 0.00 -0.04 2.34 2.28 1x2hB1 GLU 189 HG3 -0.01 -0.09 -0.03 -0.04 2.34 2.17 1x2hB1 LEU 190 H -0.01 0.51 -0.64 -0.55 8.37 7.68 1x2hB1 LEU 190 HA -0.01 0.15 0.91 -0.75 4.35 4.65 1x2hB1 LEU 190 HB2 -0.01 0.05 -0.03 -0.04 1.64 1.61 1x2hB1 LEU 190 HB3 -0.01 -0.04 0.12 -0.04 1.64 1.67 1x2hB1 LEU 190 HG -0.01 0.02 -0.17 -0.04 1.64 1.44 1x2hB1 LEU 190 HD13 -0.01 -0.01 -0.06 -0.04 0.93 0.80 1x2hB1 LEU 190 HD23 -0.01 0.02 -0.27 -0.04 0.89 0.59 1x2hB1 LEU 191 H -0.01 0.23 -0.27 -0.55 8.37 7.77 1x2hB1 LEU 191 HA -0.01 0.07 0.33 -0.75 4.35 3.99 1x2hB1 LEU 191 HB2 -0.01 0.00 -0.05 -0.04 1.64 1.53 1x2hB1 LEU 191 HB3 -0.01 -0.20 0.15 -0.04 1.64 1.54 1x2hB1 LEU 191 HG -0.01 0.37 0.43 -0.04 1.64 2.39 1x2hB1 LEU 191 HD13 -0.02 -0.02 -0.17 -0.04 0.93 0.69 1x2hB1 LEU 191 HD23 -0.01 -0.03 0.10 -0.04 0.89 0.91 1x2hB1 PRO 192 HA -0.01 0.08 0.46 -0.51 4.44 4.47 1x2hB1 PRO 192 HB2 -0.00 -0.08 0.06 -0.04 2.28 2.21 1x2hB1 PRO 192 HB3 -0.00 0.01 0.06 -0.04 2.02 2.04 1x2hB1 PRO 192 HG2 -0.01 0.01 0.04 -0.04 2.03 2.04 1x2hB1 PRO 192 HG3 -0.01 0.04 0.06 -0.04 2.03 2.09 1x2hB1 PRO 192 HD2 -0.01 0.11 -0.00 -0.04 3.68 3.74 1x2hB1 PRO 192 HD3 -0.01 0.23 -0.03 -0.04 3.65 3.80 1x2hB1 GLY 193 H -0.01 0.02 -0.39 -0.55 8.43 7.51 1x2hB1 GLY 193 HA2 -0.00 -0.04 0.25 -0.51 4.01 3.71 1x2hB1 GLY 193 HA3 -0.01 -0.02 0.27 -0.51 4.01 3.74 1x2hB1 ILE 194 H -0.01 0.48 -0.11 -0.55 8.25 8.06 1x2hB1 ILE 194 HA -0.01 -0.12 0.03 -0.75 4.18 3.33 1x2hB1 ILE 194 HB -0.02 -0.01 -0.12 -0.04 1.89 1.70 1x2hB1 ILE 194 HG12 -0.01 0.39 0.04 -0.04 1.49 1.87 1x2hB1 ILE 194 HG13 -0.01 -0.09 0.04 -0.04 1.21 1.11 1x2hB1 ILE 194 HG23 -0.02 -0.00 -0.00 -0.04 0.93 0.86 1x2hB1 ILE 194 HD13 -0.02 -0.04 -0.31 -0.04 0.88 0.47 1x2hB1 THR 195 H -0.00 0.04 0.09 -0.55 8.28 7.85 1x2hB1 THR 195 HA 0.02 0.25 0.86 -0.75 4.39 4.76 1x2hB1 THR 195 HB 0.03 -0.25 0.13 -0.04 4.32 4.19 1x2hB1 THR 195 HG23 0.02 0.06 0.10 -0.04 1.22 1.36 1x2hB1 HIS 196 H 0.12 0.19 0.17 -0.55 8.41 8.35 1x2hB1 HIS 196 HA -0.05 0.13 0.55 -0.75 4.63 4.50 1x2hB1 HIS 196 HB2 -0.06 0.11 0.09 -0.04 3.26 3.38 1x2hB1 HIS 196 HB3 -0.03 -0.02 0.19 -0.04 3.20 3.29 1x2hB1 HIS 196 HD2 0.02 -0.05 -0.08 -0.04 6.97 6.82 1x2hB1 HIS 196 HE1 -0.12 0.08 -0.12 -0.04 7.75 7.54 1x2hB1 GLU 197 H 0.06 0.10 0.01 -0.55 8.60 8.22 1x2hB1 GLU 197 HA -0.14 0.10 0.41 -0.75 4.29 3.91 1x2hB1 GLU 197 HB2 0.00 -0.08 0.10 -0.04 2.09 2.07 1x2hB1 GLU 197 HB3 -0.02 0.09 -0.03 -0.04 1.99 1.99 1x2hB1 GLU 197 HG2 0.03 0.06 0.03 -0.04 2.34 2.42 1x2hB1 GLU 197 HG3 0.03 0.05 0.04 -0.04 2.34 2.42 1x2hB1 GLN 198 H -0.03 0.03 -0.34 -0.55 8.47 7.58 1x2hB1 GLN 198 HA -0.04 0.06 0.34 -0.75 4.36 3.96 1x2hB1 GLN 198 HB2 -0.03 -0.08 0.09 -0.04 2.15 2.09 1x2hB1 GLN 198 HB3 -0.04 0.12 -0.13 -0.04 2.02 1.93 1x2hB1 GLN 198 HG2 -0.02 0.09 0.01 -0.04 2.40 2.44 1x2hB1 GLN 198 HG3 -0.02 -0.02 0.03 -0.04 2.39 2.33 1x2hB1 GLN 198 HE21 -0.00 0.05 -0.02 -0.04 6.97 6.96 1x2hB1 GLN 198 HE22 -0.01 0.01 -0.01 -0.04 7.69 7.64 1x2hB1 VAL 199 H -0.10 0.29 -0.38 -0.55 8.24 7.51 1x2hB1 VAL 199 HA -0.09 0.08 0.44 -0.75 4.13 3.80 1x2hB1 VAL 199 HB -0.12 0.04 0.13 -0.04 2.12 2.13 1x2hB1 VAL 199 HG13 -0.11 -0.01 -0.07 -0.04 0.97 0.74 1x2hB1 VAL 199 HG23 -0.05 0.08 -0.01 -0.04 0.95 0.93 1x2hB1 CYS 200 H -0.26 0.60 -0.04 -0.55 8.50 8.25 1x2hB1 CYS 200 HA -0.20 0.02 0.46 -0.75 4.58 4.11 1x2hB1 CYS 200 HB2 -0.23 0.08 0.11 -0.04 2.97 2.88 1x2hB1 CYS 200 HB3 -0.18 -0.04 -0.01 -0.04 2.97 2.70 1x2hB1 GLU 201 H -0.11 0.51 -0.21 -0.55 8.60 8.24 1x2hB1 GLU 201 HA -0.07 -0.02 0.38 -0.75 4.29 3.82 1x2hB1 GLU 201 HB2 -0.06 0.11 0.15 -0.04 2.09 2.25 1x2hB1 GLU 201 HB3 -0.04 0.09 0.06 -0.04 1.99 2.06 1x2hB1 GLU 201 HG2 -0.02 -0.04 0.03 -0.04 2.34 2.27 1x2hB1 GLU 201 HG3 -0.02 -0.05 -0.02 -0.04 2.34 2.21 1x2hB1 ALA 202 H -0.07 0.53 -0.11 -0.55 8.40 8.20 1x2hB1 ALA 202 HA -0.03 -0.00 0.26 -0.75 4.34 3.81 1x2hB1 ALA 202 HB3 -0.05 0.03 0.14 -0.04 1.41 1.49 1x2hB1 ILE 203 H -0.09 0.45 -0.06 -0.55 8.25 7.99 1x2hB1 ILE 203 HA -0.01 0.04 0.40 -0.75 4.18 3.86 1x2hB1 ILE 203 HB -0.13 0.01 0.06 -0.04 1.89 1.79 1x2hB1 ILE 203 HG12 -0.14 -0.02 0.00 -0.04 1.49 1.29 1x2hB1 ILE 203 HG13 -0.14 0.31 0.11 -0.04 1.21 1.46 1x2hB1 ILE 203 HG23 0.02 -0.01 -0.16 -0.04 0.93 0.74 1x2hB1 ILE 203 HD13 -0.29 -0.03 -0.12 -0.04 0.88 0.39 1x2hB1 THR 204 H -0.13 0.70 -0.02 -0.55 8.28 8.27 1x2hB1 THR 204 HA -0.20 -0.05 0.46 -0.75 4.39 3.85 1x2hB1 THR 204 HB -0.21 0.09 0.16 -0.04 4.32 4.32 1x2hB1 THR 204 HG23 -0.76 -0.03 -0.07 -0.04 1.22 0.32 1x2hB1 GLU 205 H -0.08 0.69 -0.09 -0.55 8.60 8.56 1x2hB1 GLU 205 HA 0.07 -0.04 0.40 -0.75 4.29 3.97 1x2hB1 GLU 205 HB2 0.01 0.16 0.15 -0.04 2.09 2.37 1x2hB1 GLU 205 HB3 0.06 -0.07 0.04 -0.04 1.99 1.98 1x2hB1 GLU 205 HG2 -0.01 -0.01 0.07 -0.04 2.34 2.34 1x2hB1 GLU 205 HG3 0.02 -0.03 -0.01 -0.04 2.34 2.27 1x2hB1 ALA 206 H 0.03 0.71 0.00 -0.55 8.40 8.60 1x2hB1 ALA 206 HA 0.07 -0.04 0.46 -0.75 4.34 4.07 1x2hB1 ALA 206 HB3 0.04 -0.03 0.15 -0.04 1.41 1.54 1x2hB1 PHE 207 H 0.22 0.66 -0.26 -0.55 8.34 8.40 1x2hB1 PHE 207 HA 0.24 -0.03 0.35 -0.75 4.62 4.42 1x2hB1 PHE 207 HB2 0.24 -0.05 -0.00 -0.04 3.15 3.30 1x2hB1 PHE 207 HB3 -0.02 0.10 0.24 -0.04 3.06 3.34 1x2hB1 PHE 207 HD2 0.28 -0.02 -0.08 -0.04 7.28 7.43 1x2hB1 PHE 207 HE2 0.29 -0.03 -0.21 -0.04 7.38 7.38 1x2hB1 PHE 207 HZ 0.09 0.12 -0.22 -0.04 7.32 7.27 1x2hB1 PHE 208 H 0.23 0.64 0.14 -0.55 8.34 8.80 1x2hB1 PHE 208 HA -0.04 0.00 0.41 -0.75 4.62 4.23 1x2hB1 PHE 208 HB2 0.10 0.05 0.16 -0.04 3.15 3.41 1x2hB1 PHE 208 HB3 0.05 0.04 0.04 -0.04 3.06 3.15 1x2hB1 PHE 208 HD2 0.08 -0.01 -0.05 -0.04 7.28 7.27 1x2hB1 PHE 208 HE2 0.18 -0.02 -0.04 -0.04 7.38 7.45 1x2hB1 PHE 208 HZ 0.12 0.17 -0.01 -0.04 7.32 7.56 1x2hB1 ALA 209 H 0.20 0.57 -0.41 -0.55 8.40 8.21 1x2hB1 ALA 209 HA 0.08 -0.03 0.20 -0.75 4.34 3.84 1x2hB1 ALA 209 HB3 0.08 0.01 0.13 -0.04 1.41 1.58 1x2hB1 HIS 210 H 0.13 0.55 0.03 -0.55 8.41 8.57 1x2hB1 HIS 210 HA -0.12 -0.06 0.25 -0.75 4.63 3.95 1x2hB1 HIS 210 HB2 -0.12 -0.04 0.15 -0.04 3.26 3.22 1x2hB1 HIS 210 HB3 -0.18 0.16 0.12 -0.04 3.20 3.26 1x2hB1 HIS 210 HD2 -0.16 -0.04 0.05 -0.04 6.97 6.78 1x2hB1 HIS 210 HE1 -0.34 -0.02 -0.03 -0.04 7.75 7.32 1x2hB1 TYR 211 H 0.05 0.43 -0.62 -0.55 8.29 7.60 1x2hB1 TYR 211 HA -0.20 0.15 0.99 -0.75 4.56 4.74 1x2hB1 TYR 211 HB2 -0.17 0.13 0.04 -0.04 3.06 3.02 1x2hB1 TYR 211 HB3 -0.10 -0.12 0.17 -0.04 2.98 2.88 1x2hB1 TYR 211 HD2 -0.19 0.12 -0.03 -0.04 7.15 7.00 1x2hB1 TYR 211 HE2 0.20 -0.03 -0.07 -0.04 6.85 6.90 1x2hB1 GLY 212 H -0.03 0.98 0.15 -0.55 8.43 8.98 1x2hB1 GLY 212 HA2 -0.01 -0.03 0.44 -0.51 4.01 3.89 1x2hB1 GLY 212 HA3 -0.02 -0.08 0.37 -0.51 4.01 3.77 1x2hB1 GLU 213 H 0.02 0.13 -0.83 -0.55 8.60 7.38 1x2hB1 GLU 213 HA -0.07 0.09 0.77 -0.75 4.29 4.32 1x2hB1 GLU 213 HB2 -0.04 0.02 0.08 -0.04 2.09 2.11 1x2hB1 GLU 213 HB3 -0.06 -0.01 0.03 -0.04 1.99 1.91 1x2hB1 GLU 213 HG2 -0.15 0.02 -0.06 -0.04 2.34 2.11 1x2hB1 GLU 213 HG3 -0.09 0.00 0.15 -0.04 2.34 2.36 1x2hB1 ARG 214 H -0.21 0.23 0.19 -0.55 8.46 8.11 1x2hB1 ARG 214 HA -1.21 0.07 0.25 -0.75 4.34 2.70 1x2hB1 ARG 214 HB2 -1.49 0.00 0.13 -0.04 1.90 0.50 1x2hB1 ARG 214 HB3 -0.40 0.05 -0.10 -0.04 1.80 1.31 1x2hB1 ARG 214 HG2 -0.23 -0.05 -0.11 -0.04 1.67 1.24 1x2hB1 ARG 214 HG3 -0.34 0.06 -0.33 -0.04 1.67 1.02 1x2hB1 ARG 214 HD2 -0.08 -0.02 -0.07 -0.04 3.22 3.01 1x2hB1 ARG 214 HD3 -0.05 -0.04 -0.09 -0.04 3.22 3.00 1x2hB1 VAL 215 H -0.69 0.21 0.11 -0.55 8.24 7.32 1x2hB1 VAL 215 HA -0.08 0.16 0.89 -0.75 4.13 4.35 1x2hB1 VAL 215 HB 0.06 0.03 0.16 -0.04 2.12 2.33 1x2hB1 VAL 215 HG13 0.00 0.05 -0.09 -0.04 0.97 0.90 1x2hB1 VAL 215 HG23 0.29 0.03 -0.18 -0.04 0.95 1.04 1x2hB1 GLU 216 H 0.03 0.10 0.14 -0.55 8.60 8.33 1x2hB1 GLU 216 HA 0.10 0.06 0.64 -0.75 4.29 4.34 1x2hB1 GLU 216 HB2 0.04 -0.01 0.11 -0.04 2.09 2.19 1x2hB1 GLU 216 HB3 0.06 0.14 0.07 -0.04 1.99 2.21 1x2hB1 GLU 216 HG2 0.02 -0.01 0.06 -0.04 2.34 2.38 1x2hB1 GLU 216 HG3 0.03 0.01 0.06 -0.04 2.34 2.40 1x2hB1 ALA 217 H 0.10 0.06 0.15 -0.55 8.40 8.16 1x2hB1 ALA 217 HA 0.12 0.22 0.78 -0.75 4.34 4.71 1x2hB1 ALA 217 HB3 0.07 -0.01 -0.02 -0.04 1.41 1.42 1x2hB1 GLU 218 H 0.07 0.88 0.35 -0.55 8.60 9.36 1x2hB1 GLU 218 HA 0.04 0.14 0.87 -0.75 4.29 4.58 1x2hB1 GLU 218 HB2 0.04 0.02 0.21 -0.04 2.09 2.32 1x2hB1 GLU 218 HB3 0.01 -0.03 0.01 -0.04 1.99 1.94 1x2hB1 GLU 218 HG2 0.02 -0.00 0.01 -0.04 2.34 2.32 1x2hB1 GLU 218 HG3 0.04 0.03 -0.21 -0.04 2.34 2.16 1x2hB1 ILE 219 H 0.04 0.18 0.03 -0.55 8.25 7.96 1x2hB1 ILE 219 HA 0.07 0.27 0.83 -0.75 4.18 4.59 1x2hB1 ILE 219 HB 0.02 -0.03 0.05 -0.04 1.89 1.88 1x2hB1 ILE 219 HG12 0.03 -0.01 0.10 -0.04 1.49 1.57 1x2hB1 ILE 219 HG13 0.02 0.00 0.03 -0.04 1.21 1.22 1x2hB1 ILE 219 HG23 0.03 -0.01 -0.06 -0.04 0.93 0.84 1x2hB1 ILE 219 HD13 0.04 -0.00 -0.07 -0.04 0.88 0.80 1x2hB1 ILE 220 H 0.11 0.64 0.38 -0.55 8.25 8.83 1x2hB1 ILE 220 HA 0.03 0.20 0.98 -0.75 4.18 4.63 1x2hB1 ILE 220 HB 0.11 0.04 -0.06 -0.04 1.89 1.93 1x2hB1 ILE 220 HG12 0.13 0.09 -0.14 -0.04 1.49 1.54 1x2hB1 ILE 220 HG13 0.27 -0.13 0.11 -0.04 1.21 1.42 1x2hB1 ILE 220 HG23 -0.02 0.01 -0.28 -0.04 0.93 0.60 1x2hB1 ILE 220 HD13 -0.02 -0.01 -0.17 -0.04 0.88 0.65 1x2hB1 SER 221 H -0.04 0.34 0.24 -0.55 8.46 8.44 1x2hB1 SER 221 HA -0.53 0.13 0.84 -0.75 4.49 4.18 1x2hB1 SER 221 HB2 -0.24 0.07 0.05 -0.04 3.95 3.78 1x2hB1 SER 221 HB3 -0.12 0.04 -0.17 -0.04 3.93 3.64 1x2hB1 PRO 222 HA -0.01 0.21 0.61 -0.51 4.44 4.74 1x2hB1 PRO 222 HB2 0.13 0.07 -0.00 -0.04 2.28 2.44 1x2hB1 PRO 222 HB3 0.02 0.02 0.09 -0.04 2.02 2.12 1x2hB1 PRO 222 HG2 -0.17 0.07 0.04 -0.04 2.03 1.93 1x2hB1 PRO 222 HG3 -0.28 -0.02 0.08 -0.04 2.03 1.76 1x2hB1 PRO 222 HD2 -0.52 0.11 0.20 -0.04 3.68 3.43 1x2hB1 PRO 222 HD3 -1.77 0.10 0.11 -0.04 3.65 2.05 1x2hB1 ASN 223 H -0.11 0.04 -0.39 -0.55 8.53 7.53 1x2hB1 ASN 223 HA 0.03 0.17 0.60 -0.75 4.76 4.80 1x2hB1 ASN 223 HB2 -0.00 0.03 0.11 -0.04 2.88 2.98 1x2hB1 ASN 223 HB3 -0.02 -0.02 0.04 -0.04 2.79 2.75 1x2hB1 ASN 223 HD21 -0.05 0.02 -0.04 -0.04 7.03 6.92 1x2hB1 ASN 223 HD22 -0.05 0.00 -0.01 -0.04 7.74 7.64 1x2hB1 LYS 224 H -0.00 0.30 -0.47 -0.55 8.42 7.69 1x2hB1 LYS 224 HA 0.03 0.11 0.72 -0.75 4.32 4.43 1x2hB1 LYS 224 HB2 -0.01 -0.12 -0.10 -0.04 1.87 1.59 1x2hB1 LYS 224 HB3 -0.01 0.10 -0.21 -0.04 1.79 1.63 1x2hB1 LYS 224 HG2 0.01 0.02 0.08 -0.04 1.46 1.53 1x2hB1 LYS 224 HG3 0.00 -0.01 -0.15 -0.04 1.46 1.26 1x2hB1 LYS 224 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.62 1x2hB1 LYS 224 HD3 -0.00 -0.03 -0.04 -0.04 1.68 1.56 1x2hB1 LYS 224 HE2 -0.01 -0.02 -0.07 -0.04 2.99 2.85 1x2hB1 LYS 224 HE3 -0.00 0.11 -0.08 -0.04 2.99 2.97 1x2hB1 THR 225 H 0.05 0.11 0.05 -0.55 8.28 7.94 1x2hB1 THR 225 HA 0.07 0.05 0.55 -0.75 4.39 4.30 1x2hB1 THR 225 HB 0.04 -0.01 0.16 -0.04 4.32 4.46 1x2hB1 THR 225 HG23 0.09 0.06 0.03 -0.04 1.22 1.35 1x2hB1 PRO 226 HA -0.14 0.08 0.48 -0.51 4.44 4.35 1x2hB1 PRO 226 HB2 -0.60 -0.00 -0.14 -0.04 2.28 1.50 1x2hB1 PRO 226 HB3 -0.30 0.02 -0.00 -0.04 2.02 1.69 1x2hB1 PRO 226 HG2 -1.18 -0.02 -0.05 -0.04 2.03 0.73 1x2hB1 PRO 226 HG3 -0.18 0.08 0.01 -0.04 2.03 1.91 1x2hB1 PRO 226 HD2 -1.27 -0.03 0.16 -0.04 3.68 2.50 1x2hB1 PRO 226 HD3 -0.26 0.30 0.32 -0.04 3.65 3.97 1x2hB1 ASP 227 H -0.11 0.14 0.01 -0.55 8.40 7.89 1x2hB1 ASP 227 HA -0.05 0.10 0.40 -0.75 4.63 4.33 1x2hB1 ASP 227 HB2 -0.04 -0.00 0.10 -0.04 2.71 2.72 1x2hB1 ASP 227 HB3 -0.05 0.00 0.17 -0.04 2.70 2.78 1x2hB1 LEU 228 H -0.06 0.56 -0.06 -0.55 8.37 8.27 1x2hB1 LEU 228 HA -0.04 0.25 0.72 -0.75 4.35 4.53 1x2hB1 LEU 228 HB2 -0.09 -0.11 -0.20 -0.04 1.64 1.20 1x2hB1 LEU 228 HB3 0.01 0.11 -0.16 -0.04 1.64 1.56 1x2hB1 LEU 228 HG -0.17 -0.10 -0.70 -0.04 1.64 0.63 1x2hB1 LEU 228 HD13 -0.29 -0.02 -0.18 -0.04 0.93 0.40 1x2hB1 LEU 228 HD23 -0.08 0.04 -0.10 -0.04 0.89 0.71 1x2hB1 PRO 229 HA 0.02 -0.02 0.46 -0.51 4.44 4.40 1x2hB1 PRO 229 HB2 -0.00 0.05 -0.01 -0.04 2.28 2.27 1x2hB1 PRO 229 HB3 -0.00 0.02 0.07 -0.04 2.02 2.07 1x2hB1 PRO 229 HG2 -0.01 -0.01 0.10 -0.04 2.03 2.07 1x2hB1 PRO 229 HG3 -0.01 0.16 0.01 -0.04 2.03 2.15 1x2hB1 PRO 229 HD2 -0.01 0.09 0.09 -0.04 3.68 3.81 1x2hB1 PRO 229 HD3 -0.02 0.18 0.08 -0.04 3.65 3.85 1x2hB1 ASN 230 H 0.03 0.12 0.19 -0.55 8.53 8.32 1x2hB1 ASN 230 HA 0.03 -0.05 0.36 -0.75 4.76 4.34 1x2hB1 ASN 230 HB2 -0.02 0.23 0.05 -0.04 2.88 3.10 1x2hB1 ASN 230 HB3 -0.02 -0.10 0.18 -0.04 2.79 2.81 1x2hB1 ASN 230 HD21 -0.01 0.05 0.02 -0.04 7.03 7.05 1x2hB1 ASN 230 HD22 -0.01 -0.08 0.06 -0.04 7.74 7.67 1x2hB1 PHE 231 H 0.17 0.24 -0.15 -0.55 8.34 8.05 1x2hB1 PHE 231 HA -0.04 0.20 0.35 -0.75 4.62 4.38 1x2hB1 PHE 231 HB2 -0.04 0.18 -0.05 -0.04 3.15 3.20 1x2hB1 PHE 231 HB3 0.01 -0.07 0.09 -0.04 3.06 3.05 1x2hB1 PHE 231 HD2 -0.03 0.03 -0.16 -0.04 7.28 7.08 1x2hB1 PHE 231 HE2 -0.24 -0.00 -0.19 -0.04 7.38 6.91 1x2hB1 PHE 231 HZ -1.15 -0.03 -0.10 -0.04 7.32 6.01 1x2hB1 ALA 232 H 0.18 0.12 -0.01 -0.55 8.40 8.15 1x2hB1 ALA 232 HA 0.12 0.08 0.28 -0.75 4.34 4.06 1x2hB1 ALA 232 HB3 0.08 0.02 0.06 -0.04 1.41 1.54 1x2hB1 GLU 233 H -0.02 0.08 -0.28 -0.55 8.60 7.84 1x2hB1 GLU 233 HA -0.05 0.05 0.22 -0.75 4.29 3.75 1x2hB1 GLU 233 HB2 -0.03 -0.03 0.06 -0.04 2.09 2.04 1x2hB1 GLU 233 HB3 -0.05 0.06 0.05 -0.04 1.99 2.02 1x2hB1 GLU 233 HG2 -0.05 0.02 -0.02 -0.04 2.34 2.25 1x2hB1 GLU 233 HG3 -0.07 0.05 -0.15 -0.04 2.34 2.13 1x2hB1 THR 234 H -0.12 0.26 -0.43 -0.55 8.28 7.44 1x2hB1 THR 234 HA -0.15 0.01 0.28 -0.75 4.39 3.78 1x2hB1 THR 234 HB -0.28 0.08 0.23 -0.04 4.32 4.31 1x2hB1 THR 234 HG23 -0.18 -0.02 -0.12 -0.04 1.22 0.87 1x2hB1 PHE 235 H -0.39 1.06 0.09 -0.55 8.34 8.55 1x2hB1 PHE 235 HA -0.31 -0.00 0.39 -0.75 4.62 3.95 1x2hB1 PHE 235 HB2 -1.17 -0.01 0.00 -0.04 3.15 1.93 1x2hB1 PHE 235 HB3 -0.27 0.01 0.03 -0.04 3.06 2.79 1x2hB1 PHE 235 HD2 0.10 0.04 -0.04 -0.04 7.28 7.34 1x2hB1 PHE 235 HE2 0.28 -0.06 -0.18 -0.04 7.38 7.38 1x2hB1 PHE 235 HZ 0.28 -0.06 -0.04 -0.04 7.32 7.46 1x2hB1 ALA 236 H -0.12 0.62 -0.14 -0.55 8.40 8.22 1x2hB1 ALA 236 HA -0.30 -0.04 0.34 -0.75 4.34 3.59 1x2hB1 ALA 236 HB3 -0.11 0.02 0.06 -0.04 1.41 1.34 1x2hB1 ARG 237 H -0.12 0.66 -0.10 -0.55 8.46 8.35 1x2hB1 ARG 237 HA -0.08 -0.06 0.32 -0.75 4.34 3.77 1x2hB1 ARG 237 HB2 -0.17 0.16 0.21 -0.04 1.90 2.07 1x2hB1 ARG 237 HB3 -0.28 -0.01 -0.03 -0.04 1.80 1.44 1x2hB1 ARG 237 HG2 -0.13 -0.04 0.03 -0.04 1.67 1.48 1x2hB1 ARG 237 HG3 -0.10 -0.05 0.03 -0.04 1.67 1.52 1x2hB1 ARG 237 HD2 -0.15 0.02 -0.08 -0.04 3.22 2.97 1x2hB1 ARG 237 HD3 -0.17 -0.01 -0.04 -0.04 3.22 2.97 1x2hB1 GLN 238 H -0.07 0.48 -0.28 -0.55 8.47 8.05 1x2hB1 GLN 238 HA -0.04 0.04 0.21 -0.75 4.36 3.82 1x2hB1 GLN 238 HB2 -0.03 0.00 0.05 -0.04 2.15 2.14 1x2hB1 GLN 238 HB3 0.19 0.06 0.14 -0.04 2.02 2.36 1x2hB1 GLN 238 HG2 0.18 0.03 0.02 -0.04 2.40 2.58 1x2hB1 GLN 238 HG3 0.41 -0.06 -0.08 -0.04 2.39 2.61 1x2hB1 GLN 238 HE21 0.32 0.11 0.06 -0.04 6.97 7.42 1x2hB1 GLN 238 HE22 0.34 -0.08 -0.00 -0.04 7.69 7.90 1x2hB1 SER 239 H -0.06 0.54 -0.13 -0.55 8.46 8.26 1x2hB1 SER 239 HA -0.38 0.09 0.67 -0.75 4.49 4.11 1x2hB1 SER 239 HB2 -0.41 -0.11 0.14 -0.04 3.95 3.54 1x2hB1 SER 239 HB3 -0.11 -0.07 0.02 -0.04 3.93 3.72 1x2hB1 SER 240 H 0.07 0.43 -0.37 -0.55 8.46 8.05 1x2hB1 SER 240 HA -0.05 0.23 1.12 -0.75 4.49 5.02 1x2hB1 SER 240 HB2 0.10 -0.22 0.08 -0.04 3.95 3.87 1x2hB1 SER 240 HB3 -0.01 0.08 0.03 -0.04 3.93 3.99 1x2hB1 TRP 241 H 0.21 0.20 0.20 -0.55 7.97 8.03 1x2hB1 TRP 241 HA 0.09 0.10 0.37 -0.75 4.62 4.43 1x2hB1 TRP 241 HB2 -0.01 0.06 0.15 -0.04 3.23 3.39 1x2hB1 TRP 241 HB3 0.02 -0.02 0.11 -0.04 3.23 3.30 1x2hB1 TRP 241 HD1 0.01 0.03 0.03 -0.04 7.22 7.25 1x2hB1 TRP 241 HE1 -0.60 0.05 -0.03 -0.04 10.20 9.57 1x2hB1 TRP 241 HE3 0.09 -0.01 -0.35 -0.04 7.59 7.28 1x2hB1 TRP 241 HZ2 0.39 0.04 -0.14 -0.04 7.44 7.69 1x2hB1 TRP 241 HZ3 0.11 -0.02 -0.10 -0.04 7.13 7.08 1x2hB1 TRP 241 HH2 0.18 -0.00 -0.36 -0.04 7.19 6.96 1x2hB1 GLU 242 H 0.31 0.06 -0.33 -0.55 8.60 8.10 1x2hB1 GLU 242 HA 0.19 -0.02 0.27 -0.75 4.29 3.97 1x2hB1 GLU 242 HB2 0.22 -0.01 0.06 -0.04 2.09 2.32 1x2hB1 GLU 242 HB3 0.20 0.09 -0.05 -0.04 1.99 2.18 1x2hB1 GLU 242 HG2 0.44 -0.07 0.00 -0.04 2.34 2.68 1x2hB1 GLU 242 HG3 0.22 0.03 0.01 -0.04 2.34 2.56 1x2hB1 TRP 243 H 0.25 0.12 -0.14 -0.55 7.97 7.65 1x2hB1 TRP 243 HA -0.02 0.06 0.38 -0.75 4.62 4.29 1x2hB1 TRP 243 HB2 -0.01 -0.08 0.09 -0.04 3.23 3.19 1x2hB1 TRP 243 HB3 -0.02 0.08 0.19 -0.04 3.23 3.44 1x2hB1 TRP 243 HD1 0.03 0.17 0.06 -0.04 7.22 7.44 1x2hB1 TRP 243 HE1 0.02 0.20 -0.01 -0.04 10.20 10.37 1x2hB1 TRP 243 HE3 -0.01 -0.05 0.01 -0.04 7.59 7.50 1x2hB1 TRP 243 HZ2 -0.02 -0.02 -0.52 -0.04 7.44 6.83 1x2hB1 TRP 243 HZ3 -0.01 -0.02 -0.00 -0.04 7.13 7.06 1x2hB1 TRP 243 HH2 -0.02 0.02 -0.05 -0.04 7.19 7.10 1x2hB1 ASN 244 H -0.08 0.40 -0.12 -0.55 8.53 8.18 1x2hB1 ASN 244 HA -0.70 0.02 0.28 -0.75 4.76 3.61 1x2hB1 ASN 244 HB2 -0.13 -0.07 0.02 -0.04 2.88 2.65 1x2hB1 ASN 244 HB3 -0.27 -0.03 -0.19 -0.04 2.79 2.26 1x2hB1 ASN 244 HD21 0.25 0.17 0.14 -0.04 7.03 7.55 1x2hB1 ASN 244 HD22 -0.07 -0.09 -0.26 -0.04 7.74 7.28 1x2hB1 PHE 245 H -0.54 0.43 0.01 -0.55 8.34 7.68 1x2hB1 PHE 245 HA -0.58 0.11 0.80 -0.75 4.62 4.20 1x2hB1 PHE 245 HB2 -2.23 0.02 0.16 -0.04 3.15 1.06 1x2hB1 PHE 245 HB3 -1.21 0.06 -0.12 -0.04 3.06 1.75 1x2hB1 PHE 245 HD2 -0.79 -0.01 -0.02 -0.04 7.28 6.42 1x2hB1 PHE 245 HE2 -0.42 -0.04 -0.05 -0.04 7.38 6.84 1x2hB1 PHE 245 HZ -0.15 0.05 -0.04 -0.04 7.32 7.13 1x2hB1 GLY 246 H -0.82 0.15 0.09 -0.55 8.43 7.31 1x2hB1 GLY 246 HA2 -0.08 -0.13 0.40 -0.51 4.01 3.69 1x2hB1 GLY 246 HA3 -0.02 0.17 0.47 -0.51 4.01 4.12 1x2hB1 GLN 247 H 0.29 0.02 0.07 -0.55 8.47 8.31 1x2hB1 GLN 247 HA 0.32 -0.03 0.49 -0.75 4.36 4.39 1x2hB1 GLN 247 HB2 0.11 0.01 -0.00 -0.04 2.15 2.23 1x2hB1 GLN 247 HB3 0.03 0.05 0.06 -0.04 2.02 2.12 1x2hB1 GLN 247 HG2 0.40 -0.02 0.02 -0.04 2.40 2.76 1x2hB1 GLN 247 HG3 0.28 -0.04 0.09 -0.04 2.39 2.68 1x2hB1 GLN 247 HE21 -0.00 -0.01 -0.00 -0.04 6.97 6.91 1x2hB1 GLN 247 HE22 0.02 -0.00 0.01 -0.04 7.69 7.68 1x2hB1 ALA 248 H -0.65 0.02 0.13 -0.55 8.40 7.36 1x2hB1 ALA 248 HA -0.07 0.09 0.53 -0.75 4.34 4.14 1x2hB1 ALA 248 HB3 -0.81 -0.01 0.05 -0.04 1.41 0.60 1x2hB1 PRO 249 HA 0.16 0.05 0.33 -0.51 4.44 4.46 1x2hB1 PRO 249 HB2 -0.04 -0.03 -0.13 -0.04 2.28 2.04 1x2hB1 PRO 249 HB3 0.18 0.06 0.00 -0.04 2.02 2.22 1x2hB1 PRO 249 HG2 -0.12 0.00 0.09 -0.04 2.03 1.95 1x2hB1 PRO 249 HG3 -0.54 0.02 0.03 -0.04 2.03 1.50 1x2hB1 PRO 249 HD2 0.00 -0.01 0.23 -0.04 3.68 3.86 1x2hB1 PRO 249 HD3 0.02 0.26 0.16 -0.04 3.65 4.05 1x2hB1 ALA 250 H -0.18 0.17 0.02 -0.55 8.40 7.86 1x2hB1 ALA 250 HA 0.02 0.17 0.81 -0.75 4.34 4.58 1x2hB1 ALA 250 HB3 -0.12 0.01 0.03 -0.04 1.41 1.29 1x2hB1 PHE 251 H 0.31 0.27 -0.03 -0.55 8.34 8.34 1x2hB1 PHE 251 HA 0.03 0.18 0.70 -0.75 4.62 4.77 1x2hB1 PHE 251 HB2 0.14 0.07 -0.17 -0.04 3.15 3.15 1x2hB1 PHE 251 HB3 0.06 -0.17 -0.12 -0.04 3.06 2.79 1x2hB1 PHE 251 HD2 0.11 -0.04 -0.35 -0.04 7.28 6.96 1x2hB1 PHE 251 HE2 0.10 -0.06 -0.30 -0.04 7.38 7.08 1x2hB1 PHE 251 HZ 0.10 0.06 -0.24 -0.04 7.32 7.20 1x2hB1 SER 252 H 0.16 0.20 0.09 -0.55 8.46 8.36 1x2hB1 SER 252 HA -0.07 0.27 0.90 -0.75 4.49 4.85 1x2hB1 SER 252 HB2 -0.16 0.01 0.09 -0.04 3.95 3.85 1x2hB1 SER 252 HB3 -0.03 -0.02 -0.19 -0.04 3.93 3.65 1x2hB1 HIS 253 H -0.17 0.59 0.44 -0.55 8.41 8.73 1x2hB1 HIS 253 HA -0.29 0.17 0.84 -0.75 4.63 4.60 1x2hB1 HIS 253 HB2 -2.12 0.02 0.10 -0.04 3.26 1.22 1x2hB1 HIS 253 HB3 -0.92 0.03 0.04 -0.04 3.20 2.31 1x2hB1 HIS 253 HD2 -0.13 0.04 0.03 -0.04 6.97 6.87 1x2hB1 HIS 253 HE1 -0.10 -0.02 0.06 -0.04 7.75 7.64 1x2hB1 LEU 254 H -0.12 0.24 0.14 -0.55 8.37 8.08 1x2hB1 LEU 254 HA -0.18 0.27 0.89 -0.75 4.35 4.58 1x2hB1 LEU 254 HB2 -0.17 0.02 -0.10 -0.04 1.64 1.34 1x2hB1 LEU 254 HB3 -0.07 -0.02 0.07 -0.04 1.64 1.58 1x2hB1 LEU 254 HG -0.04 -0.04 -0.37 -0.04 1.64 1.15 1x2hB1 LEU 254 HD13 -0.40 0.02 -0.14 -0.04 0.93 0.36 1x2hB1 LEU 254 HD23 -0.03 -0.01 -0.09 -0.04 0.89 0.72 1x2hB1 LEU 255 H 0.16 0.75 0.33 -0.55 8.37 9.06 1x2hB1 LEU 255 HA 0.19 0.20 0.90 -0.75 4.35 4.88 1x2hB1 LEU 255 HB2 0.30 -0.03 0.08 -0.04 1.64 1.95 1x2hB1 LEU 255 HB3 0.33 0.01 0.00 -0.04 1.64 1.94 1x2hB1 LEU 255 HG 0.37 -0.07 -0.31 -0.04 1.64 1.59 1x2hB1 LEU 255 HD13 -0.07 0.00 -0.18 -0.04 0.93 0.64 1x2hB1 LEU 255 HD23 0.13 0.10 0.08 -0.04 0.89 1.17 1x2hB1 ASP 256 H 0.28 0.27 0.19 -0.55 8.40 8.60 1x2hB1 ASP 256 HA 0.12 0.33 1.01 -0.75 4.63 5.34 1x2hB1 ASP 256 HB2 -0.03 0.04 0.10 -0.04 2.71 2.78 1x2hB1 ASP 256 HB3 0.05 -0.03 -0.10 -0.04 2.70 2.58 1x2hB1 GLU 257 H -0.41 0.62 0.41 -0.55 8.60 8.67 1x2hB1 GLU 257 HA -0.48 0.11 0.71 -0.75 4.29 3.88 1x2hB1 GLU 257 HB2 -1.37 0.11 -0.18 -0.04 2.09 0.61 1x2hB1 GLU 257 HB3 -2.17 -0.02 -0.02 -0.04 1.99 -0.26 1x2hB1 GLU 257 HG2 -1.90 0.03 -0.05 -0.04 2.34 0.38 1x2hB1 GLU 257 HG3 -2.00 -0.03 -0.20 -0.04 2.34 0.07 1x2hB1 ARG 258 H -0.60 0.25 0.11 -0.55 8.46 7.67 1x2hB1 ARG 258 HA -0.45 0.10 0.96 -0.75 4.34 4.20 1x2hB1 ARG 258 HB2 -0.23 -0.11 -0.12 -0.04 1.90 1.40 1x2hB1 ARG 258 HB3 -0.28 0.04 0.04 -0.04 1.80 1.55 1x2hB1 ARG 258 HG2 -0.16 0.12 -0.10 -0.04 1.67 1.49 1x2hB1 ARG 258 HG3 -0.25 0.05 -0.41 -0.04 1.67 1.02 1x2hB1 ARG 258 HD2 -0.11 0.03 -0.13 -0.04 3.22 2.96 1x2hB1 ARG 258 HD3 -0.18 0.13 -0.29 -0.04 3.22 2.84 1x2hB1 PHE 259 H -0.54 0.69 0.24 -0.55 8.34 8.17 1x2hB1 PHE 259 HA -0.43 0.22 0.82 -0.75 4.62 4.47 1x2hB1 PHE 259 HB2 -2.20 -0.05 0.01 -0.04 3.15 0.87 1x2hB1 PHE 259 HB3 -1.02 -0.07 0.10 -0.04 3.06 2.03 1x2hB1 PHE 259 HD2 -0.69 0.05 -0.07 -0.04 7.28 6.53 1x2hB1 PHE 259 HE2 -0.33 0.09 -0.13 -0.04 7.38 6.96 1x2hB1 PHE 259 HZ -0.56 0.07 -0.08 -0.04 7.32 6.72 1x2hB1 THR 260 H -0.10 0.17 0.15 -0.55 8.28 7.94 1x2hB1 THR 260 HA -0.06 0.15 0.34 -0.75 4.39 4.06 1x2hB1 THR 260 HB 0.06 0.03 0.11 -0.04 4.32 4.48 1x2hB1 THR 260 HG23 0.02 0.02 0.10 -0.04 1.22 1.32 1x2hB1 TRP 261 H -0.78 -0.01 -0.49 -0.55 7.97 6.15 1x2hB1 TRP 261 HA 0.03 0.23 0.56 -0.75 4.62 4.68 1x2hB1 TRP 261 HB2 0.00 -0.04 0.16 -0.04 3.23 3.31 1x2hB1 TRP 261 HB3 0.01 0.02 0.00 -0.04 3.23 3.21 1x2hB1 TRP 261 HD1 -0.00 0.01 -0.04 -0.04 7.22 7.15 1x2hB1 TRP 261 HE1 -0.20 0.06 -0.05 -0.04 10.20 9.97 1x2hB1 TRP 261 HE3 -0.02 -0.07 -0.33 -0.04 7.59 7.14 1x2hB1 TRP 261 HZ2 -0.98 0.11 -0.00 -0.04 7.44 6.53 1x2hB1 TRP 261 HZ3 -0.06 -0.01 -0.16 -0.04 7.13 6.85 1x2hB1 TRP 261 HH2 -0.38 0.06 -0.11 -0.04 7.19 6.71 1x2hB1 GLY 262 H -0.29 0.59 -0.27 -0.55 8.43 7.91 1x2hB1 GLY 262 HA2 0.01 0.02 0.20 -0.51 4.01 3.73 1x2hB1 GLY 262 HA3 0.12 0.05 0.67 -0.51 4.01 4.34 1x2hB1 GLY 263 H -0.03 0.06 0.15 -0.55 8.43 8.06 1x2hB1 GLY 263 HA2 -0.21 0.20 1.07 -0.51 4.01 4.57 1x2hB1 GLY 263 HA3 -0.08 0.03 0.35 -0.51 4.01 3.80 1x2hB1 VAL 264 H -0.18 0.72 0.38 -0.55 8.24 8.61 1x2hB1 VAL 264 HA 0.10 0.38 1.17 -0.75 4.13 5.02 1x2hB1 VAL 264 HB -0.10 -0.03 0.14 -0.04 2.12 2.09 1x2hB1 VAL 264 HG13 0.20 0.01 -0.23 -0.04 0.97 0.92 1x2hB1 VAL 264 HG23 0.17 -0.02 -0.26 -0.04 0.95 0.80 1x2hB1 GLU 265 H 0.20 0.59 0.34 -0.55 8.60 9.18 1x2hB1 GLU 265 HA 0.14 0.28 1.15 -0.75 4.29 5.11 1x2hB1 GLU 265 HB2 0.37 -0.06 0.16 -0.04 2.09 2.52 1x2hB1 GLU 265 HB3 0.14 0.04 -0.02 -0.04 1.99 2.12 1x2hB1 GLU 265 HG2 0.08 0.02 -0.07 -0.04 2.34 2.32 1x2hB1 GLU 265 HG3 0.07 -0.02 -0.31 -0.04 2.34 2.04 1x2hB1 LEU 266 H 0.24 1.03 0.37 -0.55 8.37 9.46 1x2hB1 LEU 266 HA 0.23 0.27 1.16 -0.75 4.35 5.26 1x2hB1 LEU 266 HB2 0.31 -0.02 -0.05 -0.04 1.64 1.84 1x2hB1 LEU 266 HB3 0.34 -0.02 0.18 -0.04 1.64 2.10 1x2hB1 LEU 266 HG 0.23 -0.06 -0.28 -0.04 1.64 1.49 1x2hB1 LEU 266 HD13 0.07 0.04 -0.11 -0.04 0.93 0.89 1x2hB1 LEU 266 HD23 -0.03 -0.00 -0.13 -0.04 0.89 0.68 1x2hB1 HIS 267 H 0.25 0.87 0.38 -0.55 8.41 9.36 1x2hB1 HIS 267 HA -0.00 0.26 1.09 -0.75 4.63 5.22 1x2hB1 HIS 267 HB2 -0.47 -0.02 0.10 -0.04 3.26 2.83 1x2hB1 HIS 267 HB3 -0.47 -0.05 -0.09 -0.04 3.20 2.55 1x2hB1 HIS 267 HD2 0.31 0.11 -0.22 -0.04 6.97 7.12 1x2hB1 HIS 267 HE1 0.05 0.02 -0.08 -0.04 7.75 7.70 1x2hB1 PHE 268 H -0.25 0.78 0.36 -0.55 8.34 8.69 1x2hB1 PHE 268 HA -0.13 0.15 0.68 -0.75 4.62 4.57 1x2hB1 PHE 268 HB2 -0.02 0.08 0.14 -0.04 3.15 3.30 1x2hB1 PHE 268 HB3 -0.07 0.06 -0.19 -0.04 3.06 2.82 1x2hB1 PHE 268 HD2 -0.15 -0.01 -0.49 -0.04 7.28 6.59 1x2hB1 PHE 268 HE2 -0.48 0.01 -0.20 -0.04 7.38 6.66 1x2hB1 PHE 268 HZ -0.02 0.04 -0.15 -0.04 7.32 7.15 1x2hB1 ASP 269 H 0.36 0.59 0.37 -0.55 8.40 9.17 1x2hB1 ASP 269 HA 0.22 0.07 0.98 -0.75 4.63 5.16 1x2hB1 ASP 269 HB2 0.22 -0.03 0.16 -0.04 2.71 3.02 1x2hB1 ASP 269 HB3 0.14 0.06 -0.03 -0.04 2.70 2.83 1x2hB1 VAL 270 H 0.13 0.20 0.16 -0.55 8.24 8.18 1x2hB1 VAL 270 HA 0.03 0.40 1.03 -0.75 4.13 4.84 1x2hB1 VAL 270 HB -0.15 -0.03 0.07 -0.04 2.12 1.97 1x2hB1 VAL 270 HG13 -0.06 -0.01 -0.25 -0.04 0.97 0.61 1x2hB1 VAL 270 HG23 -0.59 0.01 -0.25 -0.04 0.95 0.08 1x2hB1 GLU 271 H 0.08 0.78 0.26 -0.55 8.60 9.17 1x2hB1 GLU 271 HA 0.06 0.08 0.71 -0.75 4.29 4.39 1x2hB1 GLU 271 HB2 0.06 0.04 0.00 -0.04 2.09 2.16 1x2hB1 GLU 271 HB3 0.05 -0.01 0.03 -0.04 1.99 2.02 1x2hB1 GLU 271 HG2 0.05 0.00 0.03 -0.04 2.34 2.38 1x2hB1 GLU 271 HG3 0.06 0.10 -0.54 -0.04 2.34 1.92 1x2hB1 LYS 272 H 0.06 0.17 0.13 -0.55 8.42 8.22 1x2hB1 LYS 272 HA 0.08 0.03 0.35 -0.75 4.32 4.02 1x2hB1 LYS 272 HB2 0.09 0.12 0.12 -0.04 1.87 2.16 1x2hB1 LYS 272 HB3 0.07 0.01 0.16 -0.04 1.79 1.99 1x2hB1 LYS 272 HG2 0.05 -0.06 -0.01 -0.04 1.46 1.40 1x2hB1 LYS 272 HG3 0.04 0.05 -0.23 -0.04 1.46 1.28 1x2hB1 LYS 272 HD2 0.02 0.03 -0.00 -0.04 1.69 1.70 1x2hB1 LYS 272 HD3 0.03 -0.01 0.03 -0.04 1.68 1.69 1x2hB1 LYS 272 HE2 0.02 -0.01 0.00 -0.04 2.99 2.96 1x2hB1 LYS 272 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.94 1x2hB1 GLY 273 H 0.09 0.03 -0.42 -0.55 8.43 7.58 1x2hB1 GLY 273 HA2 0.06 0.01 0.25 -0.51 4.01 3.82 1x2hB1 GLY 273 HA3 0.04 0.06 0.20 -0.51 4.01 3.80 1x2hB1 HIS 274 H 0.21 0.45 -0.45 -0.55 8.41 8.08 1x2hB1 HIS 274 HA 0.08 0.17 0.85 -0.75 4.63 4.98 1x2hB1 HIS 274 HB2 0.04 -0.03 -0.10 -0.04 3.26 3.13 1x2hB1 HIS 274 HB3 0.04 0.13 -0.22 -0.04 3.20 3.10 1x2hB1 HIS 274 HD2 0.02 0.29 -0.10 -0.04 6.97 7.15 1x2hB1 HIS 274 HE1 0.02 -0.07 -0.02 -0.04 7.75 7.64 1x2hB1 ILE 275 H 0.12 0.75 0.07 -0.55 8.25 8.64 1x2hB1 ILE 275 HA 0.09 0.24 0.78 -0.75 4.18 4.53 1x2hB1 ILE 275 HB 0.05 0.12 0.20 -0.04 1.89 2.22 1x2hB1 ILE 275 HG12 -0.06 -0.06 -0.12 -0.04 1.49 1.21 1x2hB1 ILE 275 HG13 0.05 0.07 -0.12 -0.04 1.21 1.18 1x2hB1 ILE 275 HG23 0.08 -0.04 -0.16 -0.04 0.93 0.77 1x2hB1 ILE 275 HD13 -0.21 -0.00 -0.08 -0.04 0.88 0.54 1x2hB1 THR 276 H 0.13 0.53 0.34 -0.55 8.28 8.74 1x2hB1 THR 276 HA 0.09 0.16 0.73 -0.75 4.39 4.61 1x2hB1 THR 276 HB 0.08 -0.01 0.07 -0.04 4.32 4.41 1x2hB1 THR 276 HG23 0.08 0.02 -0.09 -0.04 1.22 1.18 1x2hB1 ARG 277 H 0.19 0.28 0.12 -0.55 8.46 8.50 1x2hB1 ARG 277 HA 0.18 0.10 0.47 -0.75 4.34 4.34 1x2hB1 ARG 277 HB2 0.37 0.03 0.06 -0.04 1.90 2.33 1x2hB1 ARG 277 HB3 0.16 0.20 0.14 -0.04 1.80 2.26 1x2hB1 ARG 277 HG2 0.22 -0.17 -0.19 -0.04 1.67 1.49 1x2hB1 ARG 277 HG3 0.49 -0.05 -0.11 -0.04 1.67 1.96 1x2hB1 ARG 277 HD2 0.05 0.07 -0.08 -0.04 3.22 3.22 1x2hB1 ARG 277 HD3 0.02 -0.04 -0.07 -0.04 3.22 3.09 1x2hB1 ALA 278 H 0.22 0.39 0.24 -0.55 8.40 8.70 1x2hB1 ALA 278 HA -0.10 0.30 0.97 -0.75 4.34 4.76 1x2hB1 ALA 278 HB3 0.04 0.01 -0.11 -0.04 1.41 1.31 1x2hB1 GLN 279 H -0.14 0.61 0.39 -0.55 8.47 8.78 1x2hB1 GLN 279 HA -0.04 0.12 0.70 -0.75 4.36 4.39 1x2hB1 GLN 279 HB2 0.15 0.05 -0.24 -0.04 2.15 2.07 1x2hB1 GLN 279 HB3 -0.06 -0.07 -0.05 -0.04 2.02 1.79 1x2hB1 GLN 279 HG2 -0.48 0.02 -0.14 -0.04 2.40 1.76 1x2hB1 GLN 279 HG3 -0.15 0.02 0.13 -0.04 2.39 2.35 1x2hB1 GLN 279 HE21 0.42 0.03 -0.08 -0.04 6.97 7.30 1x2hB1 GLN 279 HE22 0.52 -0.08 -0.11 -0.04 7.69 7.97 1x2hB1 VAL 280 H -0.22 0.26 0.19 -0.55 8.24 7.93 1x2hB1 VAL 280 HA 0.15 0.44 1.31 -0.75 4.13 5.27 1x2hB1 VAL 280 HB -0.03 -0.02 -0.01 -0.04 2.12 2.02 1x2hB1 VAL 280 HG13 0.10 -0.02 -0.31 -0.04 0.97 0.70 1x2hB1 VAL 280 HG23 0.07 -0.02 -0.20 -0.04 0.95 0.77 1x2hB1 PHE 281 H 0.33 0.46 0.43 -0.55 8.34 9.01 1x2hB1 PHE 281 HA 0.06 0.38 1.03 -0.75 4.62 5.35 1x2hB1 PHE 281 HB2 0.12 -0.15 0.15 -0.04 3.15 3.24 1x2hB1 PHE 281 HB3 0.06 -0.01 0.14 -0.04 3.06 3.22 1x2hB1 PHE 281 HD2 0.09 0.06 -0.37 -0.04 7.28 7.01 1x2hB1 PHE 281 HE2 -0.08 0.05 -0.15 -0.04 7.38 7.17 1x2hB1 PHE 281 HZ 0.04 0.03 -0.08 -0.04 7.32 7.27 1x2hB1 THR 282 H 0.15 0.63 0.31 -0.55 8.28 8.82 1x2hB1 THR 282 HA 0.13 0.33 0.64 -0.75 4.39 4.74 1x2hB1 THR 282 HB 0.15 0.06 -0.11 -0.04 4.32 4.37 1x2hB1 THR 282 HG23 0.11 0.01 -0.11 -0.04 1.22 1.18 1x2hB1 ASP 283 H 0.08 0.19 0.26 -0.55 8.40 8.38 1x2hB1 ASP 283 HA 0.06 0.42 0.82 -0.75 4.63 5.17 1x2hB1 ASP 283 HB2 0.04 -0.05 -0.08 -0.04 2.71 2.57 1x2hB1 ASP 283 HB3 0.04 0.04 0.00 -0.04 2.70 2.74 1x2hB1 SER 284 H 0.15 0.03 0.07 -0.55 8.46 8.16 1x2hB1 SER 284 HA 0.18 0.15 0.55 -0.75 4.49 4.62 1x2hB1 SER 284 HB2 0.46 0.06 0.08 -0.04 3.95 4.51 1x2hB1 SER 284 HB3 0.20 -0.02 -0.09 -0.04 3.93 3.98 1x2hB1 LEU 285 H 0.13 0.20 0.21 -0.55 8.37 8.36 1x2hB1 LEU 285 HA 0.07 0.07 0.24 -0.75 4.35 3.99 1x2hB1 LEU 285 HB2 0.08 -0.03 0.17 -0.04 1.64 1.82 1x2hB1 LEU 285 HB3 0.07 0.04 0.02 -0.04 1.64 1.72 1x2hB1 LEU 285 HG 0.08 -0.00 0.11 -0.04 1.64 1.79 1x2hB1 LEU 285 HD13 0.08 0.01 0.06 -0.04 0.93 1.03 1x2hB1 LEU 285 HD23 0.07 0.01 0.02 -0.04 0.89 0.95 1x2hB1 ASN 286 H 0.06 0.10 -0.13 -0.55 8.53 8.01 1x2hB1 ASN 286 HA 0.04 0.28 0.86 -0.75 4.76 5.18 1x2hB1 ASN 286 HB2 0.03 0.10 0.10 -0.04 2.88 3.07 1x2hB1 ASN 286 HB3 0.01 -0.03 0.14 -0.04 2.79 2.87 1x2hB1 ASN 286 HD21 0.10 0.01 0.00 -0.04 7.03 7.10 1x2hB1 ASN 286 HD22 0.02 0.01 0.03 -0.04 7.74 7.76 1x2hB1 PRO 287 HA 0.03 0.06 0.40 -0.51 4.44 4.42 1x2hB1 PRO 287 HB2 0.04 0.02 -0.00 -0.04 2.28 2.29 1x2hB1 PRO 287 HB3 0.06 0.07 -0.00 -0.04 2.02 2.10 1x2hB1 PRO 287 HG2 0.05 0.05 -0.10 -0.04 2.03 1.99 1x2hB1 PRO 287 HG3 0.05 0.12 -0.07 -0.04 2.03 2.09 1x2hB1 PRO 287 HD2 0.04 0.11 0.16 -0.04 3.68 3.95 1x2hB1 PRO 287 HD3 0.05 0.27 -0.12 -0.04 3.65 3.81 1x2hB1 ALA 288 H 0.04 0.12 -0.34 -0.55 8.40 7.67 1x2hB1 ALA 288 HA 0.06 0.09 0.29 -0.75 4.34 4.03 1x2hB1 ALA 288 HB3 0.20 0.03 0.06 -0.04 1.41 1.66 1x2hB1 PRO 289 HA -0.75 0.09 0.24 -0.51 4.44 3.51 1x2hB1 PRO 289 HB2 -0.51 0.05 -0.07 -0.04 2.28 1.70 1x2hB1 PRO 289 HB3 -1.27 0.05 0.04 -0.04 2.02 0.80 1x2hB1 PRO 289 HG2 -0.31 0.04 -0.09 -0.04 2.03 1.63 1x2hB1 PRO 289 HG3 -0.37 0.01 0.01 -0.04 2.03 1.64 1x2hB1 PRO 289 HD2 -0.10 0.14 -0.16 -0.04 3.68 3.52 1x2hB1 PRO 289 HD3 -0.05 0.10 0.06 -0.04 3.65 3.71 1x2hB1 LEU 290 H -0.09 0.37 -0.62 -0.55 8.37 7.49 1x2hB1 LEU 290 HA -0.03 0.10 0.58 -0.75 4.35 4.24 1x2hB1 LEU 290 HB2 0.03 0.09 0.06 -0.04 1.64 1.78 1x2hB1 LEU 290 HB3 0.07 0.02 -0.07 -0.04 1.64 1.61 1x2hB1 LEU 290 HG -0.04 0.00 -0.32 -0.04 1.64 1.24 1x2hB1 LEU 290 HD13 -0.07 -0.04 -0.11 -0.04 0.93 0.67 1x2hB1 LEU 290 HD23 0.28 -0.00 -0.12 -0.04 0.89 1.01 1x2hB1 GLU 291 H -0.01 0.51 0.10 -0.55 8.60 8.65 1x2hB1 GLU 291 HA -0.02 0.04 0.50 -0.75 4.29 4.05 1x2hB1 GLU 291 HB2 0.02 0.06 0.16 -0.04 2.09 2.29 1x2hB1 GLU 291 HB3 0.02 -0.02 0.02 -0.04 1.99 1.97 1x2hB1 GLU 291 HG2 0.00 0.03 0.05 -0.04 2.34 2.38 1x2hB1 GLU 291 HG3 -0.01 -0.02 0.07 -0.04 2.34 2.35 1x2hB1 ALA 292 H -0.05 0.41 -0.44 -0.55 8.40 7.78 1x2hB1 ALA 292 HA 0.04 0.04 0.21 -0.75 4.34 3.88 1x2hB1 ALA 292 HB3 0.05 -0.00 0.00 -0.04 1.41 1.41 1x2hB1 LEU 293 H -0.09 0.58 -0.04 -0.55 8.37 8.27 1x2hB1 LEU 293 HA -0.02 0.04 0.32 -0.75 4.35 3.93 1x2hB1 LEU 293 HB2 -0.06 -0.02 0.11 -0.04 1.64 1.63 1x2hB1 LEU 293 HB3 -0.03 0.10 0.19 -0.04 1.64 1.86 1x2hB1 LEU 293 HG 0.01 0.01 -0.52 -0.04 1.64 1.10 1x2hB1 LEU 293 HD13 -0.01 -0.01 -0.10 -0.04 0.93 0.77 1x2hB1 LEU 293 HD23 0.07 -0.02 -0.11 -0.04 0.89 0.79 1x2hB1 ALA 294 H -0.01 0.66 -0.37 -0.55 8.40 8.13 1x2hB1 ALA 294 HA 0.01 -0.05 0.28 -0.75 4.34 3.82 1x2hB1 ALA 294 HB3 -0.01 0.04 0.05 -0.04 1.41 1.45 1x2hB1 GLY 295 H 0.01 0.47 -0.21 -0.55 8.43 8.16 1x2hB1 GLY 295 HA2 0.03 -0.04 0.49 -0.51 4.01 3.97 1x2hB1 GLY 295 HA3 0.03 0.02 0.33 -0.51 4.01 3.87 1x2hB1 ARG 296 H 0.01 0.40 -0.31 -0.55 8.46 8.01 1x2hB1 ARG 296 HA 0.02 0.13 0.69 -0.75 4.34 4.43 1x2hB1 ARG 296 HB2 0.00 0.05 0.01 -0.04 1.90 1.92 1x2hB1 ARG 296 HB3 0.01 -0.09 0.14 -0.04 1.80 1.82 1x2hB1 ARG 296 HG2 0.03 -0.04 -0.12 -0.04 1.67 1.50 1x2hB1 ARG 296 HG3 0.02 0.05 -0.12 -0.04 1.67 1.59 1x2hB1 ARG 296 HD2 0.04 -0.07 -0.09 -0.04 3.22 3.05 1x2hB1 ARG 296 HD3 0.02 0.19 -0.02 -0.04 3.22 3.37 1x2hB1 LEU 297 H 0.02 0.36 -0.47 -0.55 8.37 7.73 1x2hB1 LEU 297 HA -0.01 0.12 0.62 -0.75 4.35 4.34 1x2hB1 LEU 297 HB2 -0.00 0.12 0.01 -0.04 1.64 1.73 1x2hB1 LEU 297 HB3 -0.04 -0.12 -0.07 -0.04 1.64 1.38 1x2hB1 LEU 297 HG -0.01 0.25 -0.18 -0.04 1.64 1.66 1x2hB1 LEU 297 HD13 -0.06 -0.04 -0.15 -0.04 0.93 0.64 1x2hB1 LEU 297 HD23 -0.05 0.01 -0.08 -0.04 0.89 0.73 1x2hB1 GLN 298 H 0.03 0.20 -0.06 -0.55 8.47 8.09 1x2hB1 GLN 298 HA 0.06 -0.05 0.37 -0.75 4.36 3.99 1x2hB1 GLN 298 HB2 0.04 0.05 0.08 -0.04 2.15 2.28 1x2hB1 GLN 298 HB3 0.06 -0.01 0.02 -0.04 2.02 2.04 1x2hB1 GLN 298 HG2 0.04 0.10 0.14 -0.04 2.40 2.64 1x2hB1 GLN 298 HG3 0.05 -0.01 0.09 -0.04 2.39 2.48 1x2hB1 GLN 298 HE21 0.10 -0.05 0.15 -0.04 6.97 7.13 1x2hB1 GLN 298 HE22 0.05 0.20 -0.00 -0.04 7.69 7.90 1x2hB1 GLY 299 H 0.08 0.47 0.30 -0.55 8.43 8.73 1x2hB1 GLY 299 HA2 0.09 0.03 0.33 -0.51 4.01 3.95 1x2hB1 GLY 299 HA3 0.06 0.02 0.13 -0.51 4.01 3.70 1x2hB1 CYS 300 H 0.06 0.47 -0.44 -0.55 8.50 8.05 1x2hB1 CYS 300 HA 0.07 -0.04 0.33 -0.75 4.58 4.19 1x2hB1 CYS 300 HB2 0.01 0.09 0.07 -0.04 2.97 3.10 1x2hB1 CYS 300 HB3 0.01 -0.03 0.14 -0.04 2.97 3.05 1x2hB1 LEU 301 H 0.02 0.04 0.21 -0.55 8.37 8.09 1x2hB1 LEU 301 HA -0.61 0.15 0.60 -0.75 4.35 3.74 1x2hB1 LEU 301 HB2 -0.12 -0.02 0.16 -0.04 1.64 1.62 1x2hB1 LEU 301 HB3 -0.11 -0.05 0.03 -0.04 1.64 1.47 1x2hB1 LEU 301 HG -0.20 0.02 -0.07 -0.04 1.64 1.36 1x2hB1 LEU 301 HD13 -0.43 0.02 0.04 -0.04 0.93 0.53 1x2hB1 LEU 301 HD23 -0.08 -0.03 -0.05 -0.04 0.89 0.69 1x2hB1 TYR 302 H -0.10 0.60 0.22 -0.55 8.29 8.46 1x2hB1 TYR 302 HA -0.15 0.18 0.65 -0.75 4.56 4.49 1x2hB1 TYR 302 HB2 -0.08 -0.03 -0.20 -0.04 3.06 2.71 1x2hB1 TYR 302 HB3 -0.09 -0.03 0.05 -0.04 2.98 2.87 1x2hB1 TYR 302 HD2 -0.14 0.01 -0.06 -0.04 7.15 6.92 1x2hB1 TYR 302 HE2 -0.18 0.01 -0.10 -0.04 6.85 6.54 1x2hB1 ARG 303 H -0.25 0.57 -0.02 -0.55 8.46 8.21 1x2hB1 ARG 303 HA -0.41 0.07 0.43 -0.75 4.34 3.67 1x2hB1 ARG 303 HB2 -0.17 0.08 -0.36 -0.04 1.90 1.41 1x2hB1 ARG 303 HB3 -0.14 -0.04 -0.17 -0.04 1.80 1.40 1x2hB1 ARG 303 HG2 -0.14 -0.16 0.03 -0.04 1.67 1.36 1x2hB1 ARG 303 HG3 -0.16 0.08 0.10 -0.04 1.67 1.65 1x2hB1 ARG 303 HD2 -0.08 -0.00 0.00 -0.04 3.22 3.10 1x2hB1 ARG 303 HD3 -0.09 0.05 -0.04 -0.04 3.22 3.10 1x2hB1 ALA 304 H -0.20 0.13 0.09 -0.55 8.40 7.86 1x2hB1 ALA 304 HA -0.19 0.11 0.23 -0.75 4.34 3.73 1x2hB1 ALA 304 HB3 -0.12 0.01 0.16 -0.04 1.41 1.42 1x2hB1 ASP 305 H -0.09 0.05 -0.10 -0.55 8.40 7.71 1x2hB1 ASP 305 HA -0.06 0.06 0.07 -0.75 4.63 3.95 1x2hB1 ASP 305 HB2 -0.04 0.00 0.11 -0.04 2.71 2.75 1x2hB1 ASP 305 HB3 -0.05 0.00 0.08 -0.04 2.70 2.70 1x2hB1 LEU 307 HA -0.07 -0.03 0.29 -0.75 4.35 3.79 1x2hB1 LEU 307 HB2 -0.14 0.13 0.08 -0.04 1.64 1.66 1x2hB1 LEU 307 HB3 -0.13 -0.05 -0.09 -0.04 1.64 1.33 1x2hB1 LEU 307 HG -0.16 0.08 0.08 -0.04 1.64 1.60 1x2hB1 LEU 307 HD13 -0.25 -0.03 -0.17 -0.04 0.93 0.44 1x2hB1 LEU 307 HD23 -0.11 -0.01 -0.00 -0.04 0.89 0.73 1x2hB1 GLN 308 H -0.07 0.67 -0.54 -0.55 8.47 7.98 1x2hB1 GLN 308 HA -0.03 0.01 0.41 -0.75 4.36 4.00 1x2hB1 GLN 308 HB2 -0.04 -0.01 0.09 -0.04 2.15 2.14 1x2hB1 GLN 308 HB3 -0.02 -0.10 -0.02 -0.04 2.02 1.84 1x2hB1 GLN 308 HG2 -0.03 0.05 0.04 -0.04 2.40 2.41 1x2hB1 GLN 308 HG3 -0.08 0.19 0.03 -0.04 2.39 2.50 1x2hB1 GLN 308 HE21 -0.04 -0.07 -0.09 -0.04 6.97 6.74 1x2hB1 GLN 308 HE22 -0.06 -0.06 -0.41 -0.04 7.69 7.12 1x2hB1 GLN 309 H -0.03 0.71 0.27 -0.55 8.47 8.87 1x2hB1 GLN 309 HA -0.01 -0.05 0.45 -0.75 4.36 4.00 1x2hB1 GLN 309 HB2 -0.02 0.10 0.19 -0.04 2.15 2.38 1x2hB1 GLN 309 HB3 -0.02 -0.02 0.10 -0.04 2.02 2.04 1x2hB1 GLN 309 HG2 -0.01 -0.01 -0.05 -0.04 2.40 2.29 1x2hB1 GLN 309 HG3 -0.00 0.02 -0.32 -0.04 2.39 2.04 1x2hB1 GLN 309 HE21 -0.00 -0.03 -0.02 -0.04 6.97 6.88 1x2hB1 GLN 309 HE22 0.00 0.02 -0.05 -0.04 7.69 7.61 1x2hB1 GLU 310 H -0.02 0.19 -0.23 -0.55 8.60 7.99 1x2hB1 GLU 310 HA -0.00 -0.03 0.30 -0.75 4.29 3.81 1x2hB1 GLU 310 HB2 -0.02 0.16 0.07 -0.04 2.09 2.26 1x2hB1 GLU 310 HB3 -0.01 0.03 -0.09 -0.04 1.99 1.88 1x2hB1 GLU 310 HG2 -0.01 -0.10 0.05 -0.04 2.34 2.24 1x2hB1 GLU 310 HG3 -0.01 0.12 0.07 -0.04 2.34 2.48 1x2hB1 CYS 311 H -0.02 0.50 -0.23 -0.55 8.50 8.21 1x2hB1 CYS 311 HA -0.02 -0.02 0.38 -0.75 4.58 4.16 1x2hB1 CYS 311 HB2 -0.01 0.09 0.10 -0.04 2.97 3.12 1x2hB1 CYS 311 HB3 -0.01 0.15 0.27 -0.04 2.97 3.34 1x2hB1 GLU 312 H -0.01 0.68 0.02 -0.55 8.60 8.75 1x2hB1 GLU 312 HA -0.01 -0.06 0.30 -0.75 4.29 3.76 1x2hB1 GLU 312 HB2 -0.00 0.16 0.08 -0.04 2.09 2.29 1x2hB1 GLU 312 HB3 0.00 -0.10 0.04 -0.04 1.99 1.89 1x2hB1 GLU 312 HG2 -0.00 -0.08 -0.04 -0.04 2.34 2.18 1x2hB1 GLU 312 HG3 -0.00 0.21 0.06 -0.04 2.34 2.57 1x2hB1 ALA 313 H 0.00 0.59 -0.29 -0.55 8.40 8.16 1x2hB1 ALA 313 HA 0.02 -0.05 0.49 -0.75 4.34 4.05 1x2hB1 ALA 313 HB3 0.01 0.06 0.06 -0.04 1.41 1.51 1x2hB1 LEU 314 H 0.02 0.56 -0.34 -0.55 8.37 8.07 1x2hB1 LEU 314 HA 0.13 0.08 0.47 -0.75 4.35 4.28 1x2hB1 LEU 314 HB2 -0.01 0.04 -0.04 -0.04 1.64 1.59 1x2hB1 LEU 314 HB3 0.26 -0.11 0.00 -0.04 1.64 1.75 1x2hB1 LEU 314 HG 0.01 0.25 0.08 -0.04 1.64 1.94 1x2hB1 LEU 314 HD13 -0.12 -0.03 0.00 -0.04 0.93 0.75 1x2hB1 LEU 314 HD23 0.10 -0.02 -0.14 -0.04 0.89 0.79 1x2hB1 LEU 315 H 0.04 0.42 -0.23 -0.55 8.37 8.05 1x2hB1 LEU 315 HA 0.06 0.01 0.35 -0.75 4.35 4.01 1x2hB1 LEU 315 HB2 0.02 0.60 0.24 -0.04 1.64 2.46 1x2hB1 LEU 315 HB3 0.02 -0.07 0.04 -0.04 1.64 1.59 1x2hB1 LEU 315 HG 0.01 -0.01 0.03 -0.04 1.64 1.63 1x2hB1 LEU 315 HD13 0.01 -0.02 -0.09 -0.04 0.93 0.79 1x2hB1 LEU 315 HD23 -0.00 -0.01 0.05 -0.04 0.89 0.89 1x2hB1 VAL 316 H 0.04 0.24 -0.27 -0.55 8.24 7.69 1x2hB1 VAL 316 HA 0.01 -0.01 0.18 -0.75 4.13 3.55 1x2hB1 VAL 316 HB 0.01 0.04 0.08 -0.04 2.12 2.21 1x2hB1 VAL 316 HG13 0.00 0.01 -0.13 -0.04 0.97 0.81 1x2hB1 VAL 316 HG23 -0.00 -0.02 0.05 -0.04 0.95 0.94 1x2hB1 ASP 317 H 0.06 0.54 -0.42 -0.55 8.40 8.04 1x2hB1 ASP 317 HA -0.13 0.14 0.95 -0.75 4.63 4.84 1x2hB1 ASP 317 HB2 -0.09 0.05 0.05 -0.04 2.71 2.68 1x2hB1 ASP 317 HB3 -0.32 -0.06 0.15 -0.04 2.70 2.44 1x2hB1 PHE 318 H 0.10 0.81 0.02 -0.55 8.34 8.72 1x2hB1 PHE 318 HA -0.04 0.15 0.95 -0.75 4.62 4.93 1x2hB1 PHE 318 HB2 -0.05 0.15 -0.02 -0.04 3.15 3.19 1x2hB1 PHE 318 HB3 -0.07 -0.24 0.12 -0.04 3.06 2.82 1x2hB1 PHE 318 HD2 -0.05 0.06 -0.06 -0.04 7.28 7.19 1x2hB1 PHE 318 HE2 -0.03 -0.03 -0.09 -0.04 7.38 7.19 1x2hB1 PHE 318 HZ -0.02 0.00 -0.19 -0.04 7.32 7.07 1x2hB1 PRO 319 HA 0.02 0.11 0.19 -0.51 4.44 4.26 1x2hB1 PRO 319 HB2 -0.00 -0.00 0.02 -0.04 2.28 2.25 1x2hB1 PRO 319 HB3 -0.00 0.07 0.05 -0.04 2.02 2.09 1x2hB1 PRO 319 HG2 -0.02 -0.04 0.08 -0.04 2.03 2.00 1x2hB1 PRO 319 HG3 -0.03 0.08 0.04 -0.04 2.03 2.08 1x2hB1 PRO 319 HD2 -0.07 0.11 -0.04 -0.04 3.68 3.65 1x2hB1 PRO 319 HD3 -0.06 0.22 -0.18 -0.04 3.65 3.59 1x2hB1 GLU 320 H 0.01 0.17 -0.10 -0.55 8.60 8.14 1x2hB1 GLU 320 HA -0.01 0.08 0.42 -0.75 4.29 4.03 1x2hB1 GLU 320 HB2 0.01 0.02 0.08 -0.04 2.09 2.16 1x2hB1 GLU 320 HB3 -0.01 -0.01 -0.06 -0.04 1.99 1.87 1x2hB1 GLU 320 HG2 0.00 0.02 0.05 -0.04 2.34 2.37 1x2hB1 GLU 320 HG3 -0.00 -0.00 0.10 -0.04 2.34 2.40 1x2hB1 GLN 321 H 0.05 0.33 -0.48 -0.55 8.47 7.82 1x2hB1 GLN 321 HA -0.17 0.14 1.02 -0.75 4.36 4.60 1x2hB1 GLN 321 HB2 -0.06 0.11 0.10 -0.04 2.15 2.26 1x2hB1 GLN 321 HB3 -0.30 -0.09 0.17 -0.04 2.02 1.75 1x2hB1 GLN 321 HG2 -0.15 0.04 0.00 -0.04 2.40 2.26 1x2hB1 GLN 321 HG3 -0.16 0.03 -0.11 -0.04 2.39 2.11 1x2hB1 GLN 321 HE21 0.04 0.03 -0.04 -0.04 6.97 6.95 1x2hB1 GLN 321 HE22 -0.01 0.03 -0.08 -0.04 7.69 7.58 1x2hB1 GLU 322 H -0.04 0.45 -0.48 -0.55 8.60 7.98 1x2hB1 GLU 322 HA -0.04 0.07 0.39 -0.75 4.29 3.96 1x2hB1 GLU 322 HB2 -0.02 0.22 0.18 -0.04 2.09 2.42 1x2hB1 GLU 322 HB3 -0.03 -0.05 -0.04 -0.04 1.99 1.83 1x2hB1 GLU 322 HG2 -0.01 0.02 0.09 -0.04 2.34 2.39 1x2hB1 GLU 322 HG3 -0.01 0.03 0.06 -0.04 2.34 2.38 1x2hB1 LYS 323 H -0.11 0.16 -0.20 -0.55 8.42 7.71 1x2hB1 LYS 323 HA -0.03 0.11 0.32 -0.75 4.32 3.97 1x2hB1 LYS 323 HB2 -0.03 0.05 0.08 -0.04 1.87 1.92 1x2hB1 LYS 323 HB3 -0.10 -0.03 0.05 -0.04 1.79 1.68 1x2hB1 LYS 323 HG2 0.08 -0.02 -0.10 -0.04 1.46 1.37 1x2hB1 LYS 323 HG3 0.04 0.03 0.01 -0.04 1.46 1.49 1x2hB1 LYS 323 HD2 0.07 0.02 -0.01 -0.04 1.69 1.73 1x2hB1 LYS 323 HD3 0.03 0.02 0.00 -0.04 1.68 1.70 1x2hB1 LYS 323 HE2 0.22 -0.04 -0.07 -0.04 2.99 3.06 1x2hB1 LYS 323 HE3 0.14 0.02 -0.02 -0.04 2.99 3.09 1x2hB1 GLU 324 H -0.38 0.08 -0.08 -0.55 8.60 7.68 1x2hB1 GLU 324 HA -0.65 0.01 0.43 -0.75 4.29 3.32 1x2hB1 GLU 324 HB2 -0.62 0.15 0.10 -0.04 2.09 1.68 1x2hB1 GLU 324 HB3 -1.33 0.02 -0.02 -0.04 1.99 0.63 1x2hB1 GLU 324 HG2 -1.14 0.05 0.03 -0.04 2.34 1.25 1x2hB1 GLU 324 HG3 -2.47 -0.04 0.03 -0.04 2.34 -0.18 1x2hB1 LEU 325 H -0.21 0.52 -0.37 -0.55 8.37 7.76 1x2hB1 LEU 325 HA -0.11 0.03 0.34 -0.75 4.35 3.85 1x2hB1 LEU 325 HB2 -0.08 0.11 0.11 -0.04 1.64 1.75 1x2hB1 LEU 325 HB3 -0.06 -0.03 -0.09 -0.04 1.64 1.42 1x2hB1 LEU 325 HG -0.22 0.08 -0.00 -0.04 1.64 1.45 1x2hB1 LEU 325 HD13 -0.04 -0.02 -0.18 -0.04 0.93 0.66 1x2hB1 LEU 325 HD23 -0.21 0.01 -0.09 -0.04 0.89 0.56 1x2hB1 ARG 326 H -0.03 0.56 0.09 -0.55 8.46 8.53 1x2hB1 ARG 326 HA 0.02 0.01 0.49 -0.75 4.34 4.11 1x2hB1 ARG 326 HB2 0.03 0.05 0.13 -0.04 1.90 2.06 1x2hB1 ARG 326 HB3 0.04 -0.04 0.04 -0.04 1.80 1.80 1x2hB1 ARG 326 HG2 0.01 -0.03 0.09 -0.04 1.67 1.70 1x2hB1 ARG 326 HG3 -0.00 0.14 0.10 -0.04 1.67 1.88 1x2hB1 ARG 326 HD2 0.01 -0.01 0.01 -0.04 3.22 3.18 1x2hB1 ARG 326 HD3 0.02 -0.02 0.01 -0.04 3.22 3.19 1x2hB1 GLU 327 H 0.03 0.48 -0.43 -0.55 8.60 8.14 1x2hB1 GLU 327 HA 0.16 0.01 0.24 -0.75 4.29 3.95 1x2hB1 GLU 327 HB2 0.16 0.24 0.17 -0.04 2.09 2.61 1x2hB1 GLU 327 HB3 0.04 -0.05 -0.06 -0.04 1.99 1.89 1x2hB1 GLU 327 HG2 0.27 -0.02 0.01 -0.04 2.34 2.56 1x2hB1 GLU 327 HG3 0.16 -0.01 -0.02 -0.04 2.34 2.43 1x2hB1 LEU 328 H 0.04 0.55 -0.02 -0.55 8.37 8.39 1x2hB1 LEU 328 HA 0.44 -0.02 0.48 -0.75 4.35 4.51 1x2hB1 LEU 328 HB2 0.06 0.13 0.17 -0.04 1.64 1.96 1x2hB1 LEU 328 HB3 0.22 0.01 -0.12 -0.04 1.64 1.70 1x2hB1 LEU 328 HG 0.06 0.03 0.01 -0.04 1.64 1.70 1x2hB1 LEU 328 HD13 0.02 -0.02 -0.14 -0.04 0.93 0.74 1x2hB1 LEU 328 HD23 0.34 -0.02 -0.07 -0.04 0.89 1.10 1x2hB1 SER 329 H 0.09 0.51 -0.06 -0.55 8.46 8.45 1x2hB1 SER 329 HA 0.04 0.04 0.39 -0.75 4.49 4.21 1x2hB1 SER 329 HB2 0.02 -0.02 0.11 -0.04 3.95 4.02 1x2hB1 SER 329 HB3 0.04 0.06 0.17 -0.04 3.93 4.16 1x2hB1 ALA 330 H 0.12 0.60 -0.08 -0.55 8.40 8.48 1x2hB1 ALA 330 HA 0.07 -0.06 0.33 -0.75 4.34 3.93 1x2hB1 ALA 330 HB3 0.13 -0.01 0.08 -0.04 1.41 1.57 1x2hB1 TRP 331 H 0.41 0.45 -0.40 -0.55 7.97 7.88 1x2hB1 TRP 331 HA 0.10 -0.07 0.23 -0.75 4.62 4.12 1x2hB1 TRP 331 HB2 0.37 -0.04 0.10 -0.04 3.23 3.62 1x2hB1 TRP 331 HB3 0.29 0.19 0.25 -0.04 3.23 3.91 1x2hB1 TRP 331 HD1 0.02 -0.02 0.05 -0.04 7.22 7.23 1x2hB1 TRP 331 HE1 -0.02 0.02 -0.03 -0.04 10.20 10.13 1x2hB1 TRP 331 HE3 0.26 0.09 0.01 -0.04 7.59 7.90 1x2hB1 TRP 331 HZ2 0.03 -0.06 -0.32 -0.04 7.44 7.05 1x2hB1 TRP 331 HZ3 0.15 -0.01 -0.13 -0.04 7.13 7.10 1x2hB1 TRP 331 HH2 0.10 0.03 -0.29 -0.04 7.19 6.99 1x2hB1 ALA 333 HA -0.10 -0.16 0.30 -0.75 4.34 3.63 1x2hB1 ALA 333 HB3 -0.02 0.04 0.04 -0.04 1.41 1.43 1x2hB1 GLY 334 H -0.06 0.49 -0.31 -0.55 8.43 8.00 1x2hB1 GLY 334 HA2 -0.05 0.02 0.60 -0.51 4.01 4.07 1x2hB1 GLY 334 HA3 -0.02 0.01 0.35 -0.51 4.01 3.84 1x2hB1 ALA 335 H -0.32 0.42 0.24 -0.55 8.40 8.19 1x2hB1 ALA 335 HA -0.09 0.09 0.35 -0.75 4.34 3.94 1x2hB1 ALA 335 HB3 -0.49 -0.00 0.04 -0.04 1.41 0.91 1x2hB1 VAL 336 H -0.21 0.15 -0.31 -0.55 8.24 7.32 1x2hB1 VAL 336 HA -0.02 0.10 0.29 -0.75 4.13 3.75 1x2hB1 VAL 336 HB -0.25 0.04 -0.05 -0.04 2.12 1.82 1x2hB1 VAL 336 HG13 -0.49 -0.02 -0.30 -0.04 0.97 0.11 1x2hB1 VAL 336 HG23 -0.12 0.00 -0.15 -0.04 0.95 0.64 1x2hB1 ARG 337 H -0.11 0.20 -0.23 -0.55 8.46 7.77 1x2hB1 ARG 337 HA -0.05 0.20 0.69 -0.75 4.34 4.43 1x2hB1 ARG 337 HB2 -0.05 -0.01 0.07 -0.04 1.90 1.88 1x2hB1 ARG 337 HB3 -0.08 -0.04 0.04 -0.04 1.80 1.67 1x2hB1 ARG 337 HG2 -0.11 -0.05 0.08 -0.04 1.67 1.55 1x2hB1 ARG 337 HG3 -0.07 0.14 0.10 -0.04 1.67 1.80 1x2hB1 ARG 337 HD2 -0.06 -0.07 0.04 -0.04 3.22 3.09 1x2hB1 ARG 337 HD3 -0.06 0.01 0.05 -0.04 3.22 3.18