============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. PHE 1 1.000 29.848 60.355 24.770 -99.200 -91.000 TYR 9 0.840 31.222 63.302 13.197 -99.200 -91.000 TYR 12 0.840 35.966 65.794 17.388 -99.200 -91.000 TRP 18 1.040 35.953 67.849 21.841 -99.200 -91.000 TRP6 18 1.020 38.303 67.617 21.929 -99.200 -91.000 TYR 38 0.840 44.125 66.853 4.533 -99.200 -91.000 PHE 42 1.000 41.977 63.080 6.910 -99.200 -91.000 TYR 46 0.840 43.913 63.349 11.214 -99.200 -91.000 TYR 48 0.840 38.444 70.991 17.474 -99.200 -91.000 PHE 49 1.000 46.429 63.380 16.994 -99.200 -91.000 PHE 63 1.000 41.219 55.864 24.864 -99.200 -91.000 TYR 77 0.840 54.320 57.788 11.377 -99.200 -91.000 TRP 80 1.040 47.308 53.498 14.752 -99.200 -91.000 TRP6 80 1.020 45.826 52.232 16.080 -99.200 -91.000 HIS 81 0.900 54.606 57.508 20.435 -99.200 -91.000 PHE 82 1.000 48.021 62.442 22.599 -99.200 -91.000 TYR 100 0.840 40.393 51.015 18.481 -99.200 -91.000 TYR 112 0.840 54.025 47.478 6.978 -99.200 -91.000 TRP 115 1.040 48.403 42.994 11.273 -99.200 -91.000 TRP6 115 1.020 47.626 40.974 12.189 -99.200 -91.000 HIS 116 0.900 54.733 48.033 17.050 -99.200 -91.000 HIS 117 0.900 47.370 50.078 19.701 -99.200 -91.000 TRP 124 1.040 52.163 48.000 27.000 -99.200 -91.000 TRP6 124 1.020 50.630 49.616 26.243 -99.200 -91.000 PHE 134 1.000 42.865 39.264 15.236 -99.200 -91.000 TYR 146 0.840 55.645 38.762 4.723 -99.200 -91.000 HIS 147 0.900 51.397 43.600 7.231 -99.200 -91.000 TRP 149 1.040 50.565 33.094 7.057 -99.200 -91.000 TRP6 149 1.020 50.352 31.067 8.244 -99.200 -91.000 HIS 151 0.900 50.509 39.638 16.267 -99.200 -91.000 TRP 154 1.040 56.437 38.705 18.998 -99.200 -91.000 TRP6 154 1.020 54.523 39.272 20.266 -99.200 -91.000 PHE 159 1.000 53.396 35.575 24.785 -99.200 -91.000 TRP 162 1.040 57.631 26.640 19.537 -99.200 -91.000 TRP6 162 1.020 58.268 27.504 17.447 -99.200 -91.000 TYR 168 0.840 46.308 27.408 11.419 -99.200 -91.000 TRP 183 1.040 53.832 23.984 0.507 -99.200 -91.000 TRP6 183 1.020 54.468 21.741 0.964 -99.200 -91.000 HIS 187 0.900 62.577 25.247 6.732 -99.200 -91.000 PHE 188 1.000 58.235 30.089 13.081 -99.200 -91.000 TYR 196 0.840 62.857 20.252 7.923 -99.200 -91.000 TYR 208 0.840 52.819 16.773 3.190 -99.200 -91.000 HIS 218 0.900 53.050 21.123 -14.632 -99.200 -91.000 TRP 223 1.040 58.286 20.254 -8.032 -99.200 -91.000 TRP6 223 1.020 59.843 18.498 -8.268 -99.200 -91.000 TYR 225 0.840 58.898 21.453 3.195 -99.200 -91.000 TYR 238 0.840 69.615 13.019 1.305 -99.200 -91.000 HIS 252 0.900 53.207 11.913 -11.196 -99.200 -91.000 TYR 256 0.840 57.695 24.174 -11.424 -99.200 -91.000 PHE 260 1.000 64.994 18.332 -6.255 -99.200 -91.000 TYR 265 0.840 71.622 14.994 -13.796 -99.200 -91.000 TYR 301 0.840 68.973 30.409 -12.811 -99.200 -91.000 TRP 302 1.040 66.368 27.644 -16.768 -99.200 -91.000 TRP6 302 1.020 67.250 26.326 -15.021 -99.200 -91.000 TYR 304 0.840 75.282 32.430 -13.920 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n95A1 PHE 55 HA 0.02 -0.02 0.17 -0.75 4.62 4.04 1n95A1 PHE 55 HB2 0.04 -0.02 0.02 -0.04 3.15 3.15 1n95A1 PHE 55 HB3 0.03 -0.02 -0.04 -0.04 3.06 2.99 1n95A1 PHE 55 HD2 0.02 -0.00 -0.04 -0.04 7.28 7.21 1n95A1 PHE 55 HE2 0.00 0.00 -0.02 -0.04 7.38 7.32 1n95A1 PHE 55 HZ -0.00 0.01 -0.01 -0.04 7.32 7.28 1n95A1 LEU 56 H 0.12 0.27 -0.01 -0.55 8.37 8.20 1n95A1 LEU 56 HA -0.07 0.07 0.70 -0.75 4.35 4.30 1n95A1 LEU 56 HB2 -0.02 -0.04 -0.15 -0.04 1.64 1.40 1n95A1 LEU 56 HB3 -0.02 -0.01 0.05 -0.04 1.64 1.63 1n95A1 LEU 56 HG -0.14 0.05 0.06 -0.04 1.64 1.57 1n95A1 LEU 56 HD13 -0.16 0.00 -0.00 -0.04 0.93 0.73 1n95A1 LEU 56 HD23 -0.01 0.01 -0.08 -0.04 0.89 0.77 1n95A1 SER 57 H 0.01 0.14 0.05 -0.55 8.46 8.11 1n95A1 SER 57 HA 0.03 0.10 0.42 -0.75 4.49 4.29 1n95A1 SER 57 HB2 0.01 -0.18 0.05 -0.04 3.95 3.79 1n95A1 SER 57 HB3 -0.01 -0.03 0.09 -0.04 3.93 3.94 1n95A1 LEU 58 H -0.06 0.17 0.19 -0.55 8.37 8.13 1n95A1 LEU 58 HA -0.79 0.14 0.44 -0.75 4.35 3.39 1n95A1 LEU 58 HB2 -0.13 -0.03 0.12 -0.04 1.64 1.56 1n95A1 LEU 58 HB3 -0.25 0.03 -0.01 -0.04 1.64 1.37 1n95A1 LEU 58 HG -0.09 0.00 0.06 -0.04 1.64 1.58 1n95A1 LEU 58 HD13 -0.10 0.03 -0.01 -0.04 0.93 0.81 1n95A1 LEU 58 HD23 -0.34 -0.00 0.00 -0.04 0.89 0.50 1n95A1 ASP 59 H -0.07 -0.09 -0.23 -0.55 8.40 7.46 1n95A1 ASP 59 HA -0.09 0.25 0.74 -0.75 4.63 4.78 1n95A1 ASP 59 HB2 -0.03 -0.03 -0.03 -0.04 2.71 2.57 1n95A1 ASP 59 HB3 -0.03 0.05 0.06 -0.04 2.70 2.73 1n95A1 SER 60 H 0.00 0.04 -0.39 -0.55 8.46 7.58 1n95A1 SER 60 HA 0.01 0.09 0.36 -0.75 4.49 4.19 1n95A1 SER 60 HB2 0.02 -0.07 0.06 -0.04 3.95 3.91 1n95A1 SER 60 HB3 0.09 0.20 -0.05 -0.04 3.93 4.13 1n95A1 PRO 61 HA 0.02 0.13 0.41 -0.51 4.44 4.49 1n95A1 PRO 61 HB2 0.01 0.03 0.03 -0.04 2.28 2.30 1n95A1 PRO 61 HB3 0.00 0.04 0.13 -0.04 2.02 2.15 1n95A1 PRO 61 HG2 0.00 0.01 0.04 -0.04 2.03 2.03 1n95A1 PRO 61 HG3 -0.00 0.05 0.07 -0.04 2.03 2.11 1n95A1 PRO 61 HD2 0.00 0.03 0.20 -0.04 3.68 3.87 1n95A1 PRO 61 HD3 0.00 0.18 0.20 -0.04 3.65 4.00 1n95A1 THR 62 H 0.02 0.03 -0.42 -0.55 8.28 7.36 1n95A1 THR 62 HA 0.01 0.25 0.78 -0.75 4.39 4.68 1n95A1 THR 62 HB -0.02 0.01 0.12 -0.04 4.32 4.39 1n95A1 THR 62 HG23 -0.01 -0.00 -0.11 -0.04 1.22 1.06 1n95A1 TYR 63 H 0.13 0.37 -0.52 -0.55 8.29 7.72 1n95A1 TYR 63 HA -0.06 0.02 0.49 -0.75 4.56 4.26 1n95A1 TYR 63 HB2 -0.04 0.07 -0.05 -0.04 3.06 3.00 1n95A1 TYR 63 HB3 -0.03 0.05 -0.02 -0.04 2.98 2.94 1n95A1 TYR 63 HD2 -0.04 0.12 -0.27 -0.04 7.15 6.92 1n95A1 TYR 63 HE2 -0.02 -0.08 -0.16 -0.04 6.85 6.54 1n95A1 VAL 64 H -0.65 0.19 0.10 -0.55 8.24 7.33 1n95A1 VAL 64 HA -0.20 0.16 0.92 -0.75 4.13 4.26 1n95A1 VAL 64 HB -0.18 0.02 -0.06 -0.04 2.12 1.87 1n95A1 VAL 64 HG13 -0.11 0.04 -0.25 -0.04 0.97 0.61 1n95A1 VAL 64 HG23 -0.26 -0.00 -0.06 -0.04 0.95 0.58 1n95A1 LEU 65 H -0.13 0.14 0.08 -0.55 8.37 7.92 1n95A1 LEU 65 HA -0.09 0.07 0.39 -0.75 4.35 3.97 1n95A1 LEU 65 HB2 -0.02 -0.05 0.05 -0.04 1.64 1.58 1n95A1 LEU 65 HB3 0.05 -0.06 0.08 -0.04 1.64 1.66 1n95A1 LEU 65 HG 0.03 0.06 0.07 -0.04 1.64 1.76 1n95A1 LEU 65 HD13 0.06 0.02 -0.01 -0.04 0.93 0.96 1n95A1 LEU 65 HD23 0.18 0.01 -0.06 -0.04 0.89 0.98 1n95A1 TYR 66 H 0.08 0.13 0.13 -0.55 8.29 8.07 1n95A1 TYR 66 HA -0.47 0.11 0.31 -0.75 4.56 3.75 1n95A1 TYR 66 HB2 -0.68 -0.04 0.05 -0.04 3.06 2.35 1n95A1 TYR 66 HB3 -1.80 0.09 -0.02 -0.04 2.98 1.20 1n95A1 TYR 66 HD2 -1.39 -0.04 0.01 -0.04 7.15 5.69 1n95A1 TYR 66 HE2 -0.46 0.01 -0.02 -0.04 6.85 6.34 1n95A1 ARG 67 H 0.03 -0.03 -0.21 -0.55 8.46 7.71 1n95A1 ARG 67 HA 0.22 0.23 0.46 -0.75 4.34 4.49 1n95A1 ARG 67 HB2 0.15 0.09 0.06 -0.04 1.90 2.16 1n95A1 ARG 67 HB3 0.25 -0.03 0.08 -0.04 1.80 2.06 1n95A1 ARG 67 HG2 0.07 -0.16 -0.01 -0.04 1.67 1.52 1n95A1 ARG 67 HG3 0.05 0.09 -0.20 -0.04 1.67 1.57 1n95A1 ARG 67 HD2 0.08 0.06 -0.04 -0.04 3.22 3.27 1n95A1 ARG 67 HD3 0.10 0.01 -0.00 -0.04 3.22 3.28 1n95A1 ASP 68 H -0.04 0.03 -0.50 -0.55 8.40 7.35 1n95A1 ASP 68 HA 0.01 0.13 0.45 -0.75 4.63 4.46 1n95A1 ASP 68 HB2 -0.07 0.03 0.01 -0.04 2.71 2.64 1n95A1 ASP 68 HB3 -0.04 -0.01 0.10 -0.04 2.70 2.71 1n95A1 ARG 69 H -0.04 0.46 -0.77 -0.55 8.46 7.56 1n95A1 ARG 69 HA -0.03 0.12 0.90 -0.75 4.34 4.58 1n95A1 ARG 69 HB2 -0.01 0.22 0.11 -0.04 1.90 2.19 1n95A1 ARG 69 HB3 0.10 -0.23 -0.06 -0.04 1.80 1.57 1n95A1 ARG 69 HG2 -0.18 -0.02 -0.16 -0.04 1.67 1.27 1n95A1 ARG 69 HG3 -0.30 0.31 -0.29 -0.04 1.67 1.36 1n95A1 ARG 69 HD2 -0.65 -0.05 -0.07 -0.04 3.22 2.40 1n95A1 ARG 69 HD3 -0.23 -0.05 -0.08 -0.04 3.22 2.81 1n95A1 ALA 70 H 0.02 0.17 0.14 -0.55 8.40 8.18 1n95A1 ALA 70 HA 0.03 0.17 0.36 -0.75 4.34 4.15 1n95A1 ALA 70 HB3 0.01 0.02 0.08 -0.04 1.41 1.47 1n95A1 GLU 71 H 0.06 0.09 -0.18 -0.55 8.60 8.03 1n95A1 GLU 71 HA -0.09 0.17 0.60 -0.75 4.29 4.21 1n95A1 GLU 71 HB2 -0.19 0.00 0.13 -0.04 2.09 1.99 1n95A1 GLU 71 HB3 -0.04 0.01 0.03 -0.04 1.99 1.95 1n95A1 GLU 71 HG2 0.06 0.05 -0.24 -0.04 2.34 2.17 1n95A1 GLU 71 HG3 -0.00 0.01 -0.04 -0.04 2.34 2.26 1n95A1 TRP 72 H 0.16 0.34 -0.77 -0.55 7.97 7.16 1n95A1 TRP 72 HA 0.05 0.06 0.72 -0.75 4.62 4.70 1n95A1 TRP 72 HB2 -0.12 0.08 0.07 -0.04 3.23 3.22 1n95A1 TRP 72 HB3 -0.12 0.03 0.16 -0.04 3.23 3.25 1n95A1 TRP 72 HD1 -0.12 -0.08 -0.20 -0.04 7.22 6.79 1n95A1 TRP 72 HE1 0.05 -0.01 -0.08 -0.04 10.20 10.12 1n95A1 TRP 72 HE3 0.27 0.03 -0.05 -0.04 7.59 7.80 1n95A1 TRP 72 HZ2 0.12 0.15 -0.22 -0.04 7.44 7.45 1n95A1 TRP 72 HZ3 0.15 0.01 -0.05 -0.04 7.13 7.20 1n95A1 TRP 72 HH2 0.06 -0.05 -0.16 -0.04 7.19 7.00 1n95A1 ALA 73 H 0.07 0.01 -0.08 -0.55 8.40 7.85 1n95A1 ALA 73 HA 0.17 0.31 0.92 -0.75 4.34 4.99 1n95A1 ALA 73 HB3 0.06 0.03 0.02 -0.04 1.41 1.49 1n95A1 ASP 74 H 0.03 -0.06 0.05 -0.55 8.40 7.87 1n95A1 ASP 74 HA 0.03 0.15 0.54 -0.75 4.63 4.60 1n95A1 ASP 74 HB2 -0.01 0.02 0.03 -0.04 2.71 2.71 1n95A1 ASP 74 HB3 -0.02 0.00 0.07 -0.04 2.70 2.71 1n95A1 ILE 75 H 0.17 -0.02 -0.44 -0.55 8.25 7.41 1n95A1 ILE 75 HA 0.07 0.20 0.87 -0.75 4.18 4.57 1n95A1 ILE 75 HB 0.50 0.01 -0.16 -0.04 1.89 2.19 1n95A1 ILE 75 HG12 0.06 0.08 -0.14 -0.04 1.49 1.44 1n95A1 ILE 75 HG13 0.04 -0.14 -0.18 -0.04 1.21 0.89 1n95A1 ILE 75 HG23 0.15 0.03 -0.18 -0.04 0.93 0.88 1n95A1 ILE 75 HD13 0.13 -0.01 -0.07 -0.04 0.88 0.89 1n95A1 ASP 76 H 0.02 0.16 0.05 -0.55 8.40 8.09 1n95A1 ASP 76 HA -0.00 0.23 0.73 -0.75 4.63 4.84 1n95A1 ASP 76 HB2 -0.02 -0.05 0.07 -0.04 2.71 2.67 1n95A1 ASP 76 HB3 -0.03 0.05 -0.08 -0.04 2.70 2.60 1n95A1 PRO 77 HA -0.54 0.05 0.35 -0.51 4.44 3.78 1n95A1 PRO 77 HB2 -0.27 -0.01 -0.15 -0.04 2.28 1.81 1n95A1 PRO 77 HB3 -1.08 -0.02 -0.10 -0.04 2.02 0.78 1n95A1 PRO 77 HG2 -0.10 0.02 0.09 -0.04 2.03 2.00 1n95A1 PRO 77 HG3 -0.06 0.00 0.04 -0.04 2.03 1.97 1n95A1 PRO 77 HD2 -0.05 0.10 0.20 -0.04 3.68 3.89 1n95A1 PRO 77 HD3 -0.14 0.24 0.07 -0.04 3.65 3.78 1n95A1 VAL 78 H -0.18 0.24 0.24 -0.55 8.24 7.98 1n95A1 VAL 78 HA -0.06 0.13 0.60 -0.75 4.13 4.03 1n95A1 VAL 78 HB -0.08 -0.14 0.03 -0.04 2.12 1.89 1n95A1 VAL 78 HG13 -0.04 0.02 -0.11 -0.04 0.97 0.81 1n95A1 VAL 78 HG23 -0.07 0.03 -0.00 -0.04 0.95 0.86 1n95A1 PRO 79 HA 0.01 -0.01 0.53 -0.51 4.44 4.46 1n95A1 PRO 79 HB2 0.02 0.08 -0.02 -0.04 2.28 2.32 1n95A1 PRO 79 HB3 0.01 0.01 0.06 -0.04 2.02 2.05 1n95A1 PRO 79 HG2 -0.00 -0.00 -0.03 -0.04 2.03 1.96 1n95A1 PRO 79 HG3 -0.00 0.03 0.04 -0.04 2.03 2.06 1n95A1 PRO 79 HD2 -0.03 0.04 0.26 -0.04 3.68 3.91 1n95A1 PRO 79 HD3 -0.04 0.45 0.27 -0.04 3.65 4.28 1n95A1 GLN 80 H 0.06 0.06 0.13 -0.55 8.47 8.17 1n95A1 GLN 80 HA 0.03 0.10 0.47 -0.75 4.36 4.21 1n95A1 GLN 80 HB2 0.08 -0.01 0.10 -0.04 2.15 2.27 1n95A1 GLN 80 HB3 0.11 -0.02 0.04 -0.04 2.02 2.11 1n95A1 GLN 80 HG2 0.06 0.01 -0.22 -0.04 2.40 2.21 1n95A1 GLN 80 HG3 0.04 0.02 0.02 -0.04 2.39 2.43 1n95A1 GLN 80 HE21 -0.00 -0.02 -0.01 -0.04 6.97 6.90 1n95A1 GLN 80 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 1n95A1 ASN 81 H 0.02 0.18 0.11 -0.55 8.53 8.30 1n95A1 ASN 81 HA 0.02 0.13 0.79 -0.75 4.76 4.95 1n95A1 ASN 81 HB2 0.01 0.10 0.02 -0.04 2.88 2.97 1n95A1 ASN 81 HB3 0.01 0.01 0.21 -0.04 2.79 2.98 1n95A1 ASN 81 HD21 0.01 -0.00 -0.01 -0.04 7.03 6.98 1n95A1 ASN 81 HD22 0.01 0.02 0.03 -0.04 7.74 7.76 1n95A1 ASP 82 H 0.02 0.26 -0.01 -0.55 8.40 8.13 1n95A1 ASP 82 HA 0.02 0.13 0.59 -0.75 4.63 4.61 1n95A1 ASP 82 HB2 0.01 0.04 0.02 -0.04 2.71 2.75 1n95A1 ASP 82 HB3 0.00 -0.00 0.14 -0.04 2.70 2.80 1n95A1 GLY 83 H 0.01 -0.05 -0.34 -0.55 8.43 7.50 1n95A1 GLY 83 HA2 0.00 0.04 0.29 -0.51 4.01 3.84 1n95A1 GLY 83 HA3 0.00 0.17 0.45 -0.51 4.01 4.13 1n95A1 PRO 84 HA 0.00 0.03 0.30 -0.51 4.44 4.26 1n95A1 PRO 84 HB2 -0.00 0.05 -0.03 -0.04 2.28 2.26 1n95A1 PRO 84 HB3 0.00 0.01 0.11 -0.04 2.02 2.09 1n95A1 PRO 84 HG2 0.00 0.06 0.02 -0.04 2.03 2.06 1n95A1 PRO 84 HG3 0.00 0.04 0.05 -0.04 2.03 2.09 1n95A1 PRO 84 HD2 0.00 0.11 0.18 -0.04 3.68 3.93 1n95A1 PRO 84 HD3 0.00 0.11 0.14 -0.04 3.65 3.87 1n95A1 SER 85 H -0.00 0.08 -0.75 -0.55 8.46 7.24 1n95A1 SER 85 HA -0.01 0.17 0.84 -0.75 4.49 4.74 1n95A1 SER 85 HB2 -0.00 -0.03 0.13 -0.04 3.95 4.00 1n95A1 SER 85 HB3 -0.01 0.02 0.07 -0.04 3.93 3.97 1n95A1 PRO 86 HA -0.01 0.17 0.55 -0.51 4.44 4.64 1n95A1 PRO 86 HB2 -0.03 -0.06 -0.04 -0.04 2.28 2.12 1n95A1 PRO 86 HB3 -0.02 -0.02 0.05 -0.04 2.02 1.99 1n95A1 PRO 86 HG2 -0.02 -0.04 -0.03 -0.04 2.03 1.91 1n95A1 PRO 86 HG3 -0.01 0.16 -0.10 -0.04 2.03 2.04 1n95A1 PRO 86 HD2 -0.01 0.04 0.11 -0.04 3.68 3.77 1n95A1 PRO 86 HD3 -0.01 0.22 -0.32 -0.04 3.65 3.51 1n95A1 VAL 87 H -0.01 0.32 0.21 -0.55 8.24 8.20 1n95A1 VAL 87 HA -0.02 0.12 0.68 -0.75 4.13 4.15 1n95A1 VAL 87 HB -0.01 -0.05 0.03 -0.04 2.12 2.05 1n95A1 VAL 87 HG13 -0.01 0.04 -0.07 -0.04 0.97 0.89 1n95A1 VAL 87 HG23 -0.01 0.02 -0.01 -0.04 0.95 0.91 1n95A1 VAL 88 H -0.02 0.15 0.11 -0.55 8.24 7.92 1n95A1 VAL 88 HA -0.03 0.02 0.28 -0.75 4.13 3.64 1n95A1 VAL 88 HB -0.02 -0.01 0.15 -0.04 2.12 2.20 1n95A1 VAL 88 HG13 -0.01 0.00 0.06 -0.04 0.97 0.97 1n95A1 VAL 88 HG23 -0.01 0.00 -0.14 -0.04 0.95 0.76 1n95A1 GLN 89 H -0.06 0.06 -0.34 -0.55 8.47 7.59 1n95A1 GLN 89 HA -0.09 0.10 0.64 -0.75 4.36 4.26 1n95A1 GLN 89 HB2 -0.05 0.03 -0.10 -0.04 2.15 1.99 1n95A1 GLN 89 HB3 -0.07 -0.05 -0.06 -0.04 2.02 1.81 1n95A1 GLN 89 HG2 -0.15 0.01 -0.45 -0.04 2.40 1.77 1n95A1 GLN 89 HG3 -0.10 0.00 -0.07 -0.04 2.39 2.18 1n95A1 GLN 89 HE21 -0.04 0.02 -0.05 -0.04 6.97 6.86 1n95A1 GLN 89 HE22 -0.05 -0.01 -0.06 -0.04 7.69 7.54 1n95A1 ILE 90 H -0.23 0.16 0.17 -0.55 8.25 7.80 1n95A1 ILE 90 HA -0.23 0.11 0.60 -0.75 4.18 3.89 1n95A1 ILE 90 HB -0.68 -0.04 0.06 -0.04 1.89 1.19 1n95A1 ILE 90 HG12 -0.10 0.02 -0.07 -0.04 1.49 1.30 1n95A1 ILE 90 HG13 -0.11 0.06 0.03 -0.04 1.21 1.15 1n95A1 ILE 90 HG23 -0.22 0.00 -0.15 -0.04 0.93 0.52 1n95A1 ILE 90 HD13 0.05 -0.00 0.02 -0.04 0.88 0.90 1n95A1 ILE 91 H -0.24 0.18 0.09 -0.55 8.25 7.74 1n95A1 ILE 91 HA -0.26 0.12 0.65 -0.75 4.18 3.94 1n95A1 ILE 91 HB -0.11 -0.04 0.21 -0.04 1.89 1.91 1n95A1 ILE 91 HG12 -0.12 0.03 0.01 -0.04 1.49 1.37 1n95A1 ILE 91 HG13 -0.08 -0.00 0.02 -0.04 1.21 1.11 1n95A1 ILE 91 HG23 -0.06 0.01 -0.05 -0.04 0.93 0.79 1n95A1 ILE 91 HD13 -0.11 0.02 -0.10 -0.04 0.88 0.65 1n95A1 TYR 92 H -0.54 0.26 0.02 -0.55 8.29 7.48 1n95A1 TYR 92 HA -0.23 0.04 0.38 -0.75 4.56 4.00 1n95A1 TYR 92 HB2 0.05 0.03 -0.02 -0.04 3.06 3.08 1n95A1 TYR 92 HB3 0.02 -0.14 0.06 -0.04 2.98 2.88 1n95A1 TYR 92 HD2 -0.35 -0.01 -0.03 -0.04 7.15 6.72 1n95A1 TYR 92 HE2 -0.15 -0.00 0.00 -0.04 6.85 6.66 1n95A1 SER 93 H 0.13 0.05 0.20 -0.55 8.46 8.30 1n95A1 SER 93 HA 0.07 0.23 0.55 -0.75 4.49 4.59 1n95A1 SER 93 HB2 0.09 -0.07 0.17 -0.04 3.95 4.10 1n95A1 SER 93 HB3 0.06 0.18 0.16 -0.04 3.93 4.30 1n95A1 GLU 94 H 0.08 0.24 0.18 -0.55 8.60 8.56 1n95A1 GLU 94 HA 0.11 0.14 0.39 -0.75 4.29 4.17 1n95A1 GLU 94 HB2 0.07 0.06 0.17 -0.04 2.09 2.35 1n95A1 GLU 94 HB3 0.08 0.01 0.05 -0.04 1.99 2.10 1n95A1 GLU 94 HG2 0.07 0.05 0.02 -0.04 2.34 2.43 1n95A1 GLU 94 HG3 0.09 -0.05 0.05 -0.04 2.34 2.38 1n95A1 LYS 95 H 0.12 0.07 -0.22 -0.55 8.42 7.82 1n95A1 LYS 95 HA 0.15 0.10 0.46 -0.75 4.32 4.27 1n95A1 LYS 95 HB2 0.08 0.03 0.08 -0.04 1.87 2.02 1n95A1 LYS 95 HB3 0.07 0.02 -0.00 -0.04 1.79 1.84 1n95A1 LYS 95 HG2 -0.01 -0.00 -0.06 -0.04 1.46 1.35 1n95A1 LYS 95 HG3 0.24 -0.05 0.02 -0.04 1.46 1.63 1n95A1 LYS 95 HD2 -0.43 0.08 -0.04 -0.04 1.69 1.27 1n95A1 LYS 95 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 1n95A1 LYS 95 HE2 -0.08 -0.07 -0.01 -0.04 2.99 2.79 1n95A1 LYS 95 HE3 -0.25 -0.07 -0.02 -0.04 2.99 2.62 1n95A1 PHE 96 H 0.26 0.03 -0.14 -0.55 8.34 7.94 1n95A1 PHE 96 HA 0.06 0.11 0.46 -0.75 4.62 4.50 1n95A1 PHE 96 HB2 0.05 0.00 0.16 -0.04 3.15 3.31 1n95A1 PHE 96 HB3 0.08 -0.02 0.14 -0.04 3.06 3.21 1n95A1 PHE 96 HD2 -0.27 0.02 -0.16 -0.04 7.28 6.83 1n95A1 PHE 96 HE2 -0.59 0.15 -0.09 -0.04 7.38 6.81 1n95A1 PHE 96 HZ -0.43 -0.00 -0.05 -0.04 7.32 6.79 1n95A1 ARG 97 H 0.28 0.57 -0.16 -0.55 8.46 8.59 1n95A1 ARG 97 HA 0.14 0.03 0.41 -0.75 4.34 4.17 1n95A1 ARG 97 HB2 0.20 0.19 0.04 -0.04 1.90 2.30 1n95A1 ARG 97 HB3 0.14 0.03 -0.10 -0.04 1.80 1.83 1n95A1 ARG 97 HG2 0.23 -0.04 0.04 -0.04 1.67 1.86 1n95A1 ARG 97 HG3 0.46 -0.06 -0.01 -0.04 1.67 2.02 1n95A1 ARG 97 HD2 0.13 0.00 -0.03 -0.04 3.22 3.28 1n95A1 ARG 97 HD3 0.18 0.01 -0.01 -0.04 3.22 3.37 1n95A1 ASP 98 H 0.13 0.36 -0.35 -0.55 8.40 7.99 1n95A1 ASP 98 HA 0.13 0.05 0.39 -0.75 4.63 4.44 1n95A1 ASP 98 HB2 0.13 0.10 0.17 -0.04 2.71 3.07 1n95A1 ASP 98 HB3 0.13 0.09 0.26 -0.04 2.70 3.15 1n95A1 VAL 99 H -0.02 0.51 -0.03 -0.55 8.24 8.14 1n95A1 VAL 99 HA -0.57 0.01 0.37 -0.75 4.13 3.18 1n95A1 VAL 99 HB -0.29 0.10 0.14 -0.04 2.12 2.02 1n95A1 VAL 99 HG13 -0.62 -0.01 -0.22 -0.04 0.97 0.08 1n95A1 VAL 99 HG23 -0.04 0.01 0.03 -0.04 0.95 0.92 1n95A1 TYR 100 H -0.08 0.48 -0.19 -0.55 8.29 7.96 1n95A1 TYR 100 HA -0.13 -0.01 0.55 -0.75 4.56 4.22 1n95A1 TYR 100 HB2 -0.25 0.18 0.15 -0.04 3.06 3.10 1n95A1 TYR 100 HB3 -0.15 -0.02 0.00 -0.04 2.98 2.77 1n95A1 TYR 100 HD2 -0.62 0.13 0.08 -0.04 7.15 6.69 1n95A1 TYR 100 HE2 -0.81 -0.04 0.01 -0.04 6.85 5.97 1n95A1 ASP 101 H 0.02 0.62 -0.12 -0.55 8.40 8.37 1n95A1 ASP 101 HA -0.03 0.26 0.44 -0.75 4.63 4.56 1n95A1 ASP 101 HB2 -0.02 0.10 0.11 -0.04 2.71 2.87 1n95A1 ASP 101 HB3 -0.16 -0.09 -0.28 -0.04 2.70 2.13 1n95A1 TYR 102 H -0.04 0.39 -0.34 -0.55 8.29 7.75 1n95A1 TYR 102 HA -0.12 0.03 0.49 -0.75 4.56 4.22 1n95A1 TYR 102 HB2 -0.64 0.15 0.17 -0.04 3.06 2.69 1n95A1 TYR 102 HB3 -0.73 -0.06 0.00 -0.04 2.98 2.15 1n95A1 TYR 102 HD2 -0.05 0.11 -0.02 -0.04 7.15 7.15 1n95A1 TYR 102 HE2 0.18 -0.01 -0.13 -0.04 6.85 6.84 1n95A1 PHE 103 H -0.07 0.27 -0.10 -0.55 8.34 7.89 1n95A1 PHE 103 HA -0.19 0.02 0.51 -0.75 4.62 4.20 1n95A1 PHE 103 HB2 -0.47 0.04 0.08 -0.04 3.15 2.75 1n95A1 PHE 103 HB3 -0.26 0.08 0.19 -0.04 3.06 3.03 1n95A1 PHE 103 HD2 -0.15 0.05 -0.13 -0.04 7.28 7.00 1n95A1 PHE 103 HE2 -0.02 0.01 -0.08 -0.04 7.38 7.25 1n95A1 PHE 103 HZ -0.04 0.02 -0.07 -0.04 7.32 7.20 1n95A1 ARG 104 H 0.03 0.75 -0.01 -0.55 8.46 8.68 1n95A1 ARG 104 HA -0.07 -0.05 0.36 -0.75 4.34 3.83 1n95A1 ARG 104 HB2 -0.04 0.41 0.24 -0.04 1.90 2.46 1n95A1 ARG 104 HB3 -0.04 -0.06 -0.01 -0.04 1.80 1.65 1n95A1 ARG 104 HG2 0.05 -0.10 -0.00 -0.04 1.67 1.57 1n95A1 ARG 104 HG3 0.13 -0.07 0.08 -0.04 1.67 1.77 1n95A1 ARG 104 HD2 0.03 0.18 0.03 -0.04 3.22 3.42 1n95A1 ARG 104 HD3 0.02 0.02 -0.47 -0.04 3.22 2.74 1n95A1 ALA 105 H -0.14 0.25 -0.54 -0.55 8.40 7.42 1n95A1 ALA 105 HA -0.10 0.09 0.55 -0.75 4.34 4.13 1n95A1 ALA 105 HB3 -0.08 -0.01 0.14 -0.04 1.41 1.42 1n95A1 VAL 106 H -0.11 0.54 0.06 -0.55 8.24 8.18 1n95A1 VAL 106 HA 0.02 0.01 0.44 -0.75 4.13 3.84 1n95A1 VAL 106 HB -0.03 0.20 0.25 -0.04 2.12 2.49 1n95A1 VAL 106 HG13 -0.06 0.02 -0.09 -0.04 0.97 0.80 1n95A1 VAL 106 HG23 0.39 -0.03 0.04 -0.04 0.95 1.31 1n95A1 LEU 107 H -0.64 0.65 -0.12 -0.55 8.37 7.71 1n95A1 LEU 107 HA -1.06 0.02 0.43 -0.75 4.35 2.99 1n95A1 LEU 107 HB2 -1.50 -0.06 0.06 -0.04 1.64 0.09 1n95A1 LEU 107 HB3 -0.64 0.12 0.11 -0.04 1.64 1.19 1n95A1 LEU 107 HG -0.28 0.07 -0.30 -0.04 1.64 1.10 1n95A1 LEU 107 HD13 -0.46 -0.02 0.00 -0.04 0.93 0.41 1n95A1 LEU 107 HD23 -0.06 -0.02 -0.07 -0.04 0.89 0.70 1n95A1 GLN 108 H -0.25 0.53 -0.14 -0.55 8.47 8.07 1n95A1 GLN 108 HA -0.10 -0.02 0.38 -0.75 4.36 3.86 1n95A1 GLN 108 HB2 -0.11 0.27 0.28 -0.04 2.15 2.55 1n95A1 GLN 108 HB3 -0.09 0.03 0.19 -0.04 2.02 2.11 1n95A1 GLN 108 HG2 -0.05 -0.01 0.01 -0.04 2.40 2.32 1n95A1 GLN 108 HG3 -0.05 -0.06 0.07 -0.04 2.39 2.31 1n95A1 GLN 108 HE21 -0.03 -0.03 -0.02 -0.04 6.97 6.84 1n95A1 GLN 108 HE22 -0.04 0.02 -0.09 -0.04 7.69 7.55 1n95A1 ARG 109 H -0.10 0.43 -0.43 -0.55 8.46 7.80 1n95A1 ARG 109 HA -0.03 0.07 0.54 -0.75 4.34 4.17 1n95A1 ARG 109 HB2 -0.02 -0.03 0.13 -0.04 1.90 1.95 1n95A1 ARG 109 HB3 -0.00 -0.07 0.02 -0.04 1.80 1.70 1n95A1 ARG 109 HG2 -0.01 -0.03 0.02 -0.04 1.67 1.60 1n95A1 ARG 109 HG3 -0.03 0.22 0.04 -0.04 1.67 1.87 1n95A1 ARG 109 HD2 0.02 -0.07 -0.07 -0.04 3.22 3.07 1n95A1 ARG 109 HD3 0.00 -0.04 -0.02 -0.04 3.22 3.12 1n95A1 ASP 110 H -0.10 0.26 -0.44 -0.55 8.40 7.57 1n95A1 ASP 110 HA 0.09 -0.02 0.32 -0.75 4.63 4.28 1n95A1 ASP 110 HB2 0.04 0.05 -0.12 -0.04 2.71 2.64 1n95A1 ASP 110 HB3 0.05 0.13 0.25 -0.04 2.70 3.09 1n95A1 GLU 111 H 0.05 0.59 -0.00 -0.55 8.60 8.68 1n95A1 GLU 111 HA 0.05 0.08 0.41 -0.75 4.29 4.08 1n95A1 GLU 111 HB2 0.04 0.07 0.10 -0.04 2.09 2.26 1n95A1 GLU 111 HB3 0.11 -0.12 0.19 -0.04 1.99 2.13 1n95A1 GLU 111 HG2 0.01 -0.07 -0.12 -0.04 2.34 2.12 1n95A1 GLU 111 HG3 -0.00 0.09 -0.02 -0.04 2.34 2.36 1n95A1 ARG 112 H 0.05 0.26 0.12 -0.55 8.46 8.34 1n95A1 ARG 112 HA -0.01 0.12 0.65 -0.75 4.34 4.35 1n95A1 ARG 112 HB2 -0.01 0.02 0.20 -0.04 1.90 2.06 1n95A1 ARG 112 HB3 -0.08 -0.06 0.10 -0.04 1.80 1.72 1n95A1 ARG 112 HG2 -0.03 -0.04 -0.16 -0.04 1.67 1.40 1n95A1 ARG 112 HG3 0.09 0.35 -0.08 -0.04 1.67 1.99 1n95A1 ARG 112 HD2 0.01 0.01 0.04 -0.04 3.22 3.23 1n95A1 ARG 112 HD3 -0.04 -0.06 -0.02 -0.04 3.22 3.06 1n95A1 SER 113 H 0.08 0.30 -0.24 -0.55 8.46 8.05 1n95A1 SER 113 HA -0.03 0.33 0.95 -0.75 4.49 4.98 1n95A1 SER 113 HB2 -0.06 -0.01 0.11 -0.04 3.95 3.96 1n95A1 SER 113 HB3 -0.02 0.11 -0.10 -0.04 3.93 3.87 1n95A1 GLU 114 H -0.04 0.25 0.17 -0.55 8.60 8.44 1n95A1 GLU 114 HA 0.03 0.13 0.43 -0.75 4.29 4.13 1n95A1 GLU 114 HB2 -0.07 0.10 0.15 -0.04 2.09 2.23 1n95A1 GLU 114 HB3 -0.06 -0.01 0.11 -0.04 1.99 1.99 1n95A1 GLU 114 HG2 -0.06 0.06 0.01 -0.04 2.34 2.31 1n95A1 GLU 114 HG3 -0.02 -0.02 -0.14 -0.04 2.34 2.12 1n95A1 ARG 115 H -0.03 0.12 -0.11 -0.55 8.46 7.89 1n95A1 ARG 115 HA 0.14 0.12 0.47 -0.75 4.34 4.32 1n95A1 ARG 115 HB2 0.02 0.06 0.00 -0.04 1.90 1.94 1n95A1 ARG 115 HB3 -0.18 0.05 0.07 -0.04 1.80 1.69 1n95A1 ARG 115 HG2 -0.23 -0.05 0.02 -0.04 1.67 1.37 1n95A1 ARG 115 HG3 -0.12 -0.03 -0.13 -0.04 1.67 1.36 1n95A1 ARG 115 HD2 -2.37 0.01 -0.08 -0.04 3.22 0.74 1n95A1 ARG 115 HD3 -1.00 0.10 0.01 -0.04 3.22 2.29 1n95A1 ALA 116 H 0.15 0.03 -0.41 -0.55 8.40 7.62 1n95A1 ALA 116 HA 0.44 0.06 0.39 -0.75 4.34 4.48 1n95A1 ALA 116 HB3 0.29 0.05 0.09 -0.04 1.41 1.80 1n95A1 PHE 117 H 0.26 0.45 -0.21 -0.55 8.34 8.28 1n95A1 PHE 117 HA 0.01 0.01 0.35 -0.75 4.62 4.24 1n95A1 PHE 117 HB2 -0.03 0.05 0.05 -0.04 3.15 3.18 1n95A1 PHE 117 HB3 -0.01 0.18 0.19 -0.04 3.06 3.37 1n95A1 PHE 117 HD2 -0.05 0.01 -0.07 -0.04 7.28 7.12 1n95A1 PHE 117 HE2 -0.04 0.02 -0.09 -0.04 7.38 7.23 1n95A1 PHE 117 HZ -0.06 -0.02 -0.10 -0.04 7.32 7.09 1n95A1 LYS 118 H 0.19 0.55 -0.07 -0.55 8.42 8.55 1n95A1 LYS 118 HA -0.16 0.03 0.43 -0.75 4.32 3.87 1n95A1 LYS 118 HB2 0.17 0.06 0.12 -0.04 1.87 2.18 1n95A1 LYS 118 HB3 0.12 0.00 0.06 -0.04 1.79 1.93 1n95A1 LYS 118 HG2 0.10 -0.01 0.04 -0.04 1.46 1.54 1n95A1 LYS 118 HG3 0.16 0.14 0.10 -0.04 1.46 1.82 1n95A1 LYS 118 HD2 -0.07 -0.05 -0.03 -0.04 1.69 1.50 1n95A1 LYS 118 HD3 0.07 0.03 0.01 -0.04 1.68 1.75 1n95A1 LYS 118 HE2 0.06 0.02 -0.01 -0.04 2.99 3.02 1n95A1 LYS 118 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1n95A1 LEU 119 H 0.15 0.38 -0.55 -0.55 8.37 7.79 1n95A1 LEU 119 HA 0.02 0.03 0.52 -0.75 4.35 4.16 1n95A1 LEU 119 HB2 -0.01 0.02 0.06 -0.04 1.64 1.67 1n95A1 LEU 119 HB3 0.13 0.19 0.16 -0.04 1.64 2.09 1n95A1 LEU 119 HG -0.12 -0.05 -0.26 -0.04 1.64 1.17 1n95A1 LEU 119 HD13 -0.93 -0.00 0.06 -0.04 0.93 0.02 1n95A1 LEU 119 HD23 -0.38 -0.01 -0.16 -0.04 0.89 0.29 1n95A1 THR 120 H -0.03 0.53 -0.07 -0.55 8.28 8.15 1n95A1 THR 120 HA -0.16 -0.01 0.40 -0.75 4.39 3.86 1n95A1 THR 120 HB -0.19 -0.05 -0.04 -0.04 4.32 4.00 1n95A1 THR 120 HG23 0.40 0.05 -0.02 -0.04 1.22 1.61 1n95A1 ARG 121 H -0.28 0.37 -0.41 -0.55 8.46 7.58 1n95A1 ARG 121 HA -0.31 0.01 0.36 -0.75 4.34 3.66 1n95A1 ARG 121 HB2 -0.34 0.09 0.10 -0.04 1.90 1.72 1n95A1 ARG 121 HB3 -0.13 0.12 0.03 -0.04 1.80 1.77 1n95A1 ARG 121 HG2 -0.31 -0.06 0.02 -0.04 1.67 1.28 1n95A1 ARG 121 HG3 -0.31 0.02 -0.01 -0.04 1.67 1.34 1n95A1 ARG 121 HD2 -0.03 0.01 -0.25 -0.04 3.22 2.91 1n95A1 ARG 121 HD3 0.11 -0.05 -0.06 -0.04 3.22 3.18 1n95A1 ASP 122 H -0.13 0.33 -0.23 -0.55 8.40 7.82 1n95A1 ASP 122 HA -0.09 0.04 0.50 -0.75 4.63 4.32 1n95A1 ASP 122 HB2 -0.08 0.13 0.17 -0.04 2.71 2.89 1n95A1 ASP 122 HB3 -0.06 -0.06 0.01 -0.04 2.70 2.55 1n95A1 ALA 123 H -0.34 0.53 -0.14 -0.55 8.40 7.91 1n95A1 ALA 123 HA -0.67 -0.01 0.37 -0.75 4.34 3.28 1n95A1 ALA 123 HB3 -0.83 0.01 0.07 -0.04 1.41 0.62 1n95A1 ILE 124 H -0.36 0.63 -0.32 -0.55 8.25 7.65 1n95A1 ILE 124 HA -0.33 0.06 0.33 -0.75 4.18 3.49 1n95A1 ILE 124 HB -0.37 0.16 0.09 -0.04 1.89 1.73 1n95A1 ILE 124 HG12 -1.52 -0.05 -0.06 -0.04 1.49 -0.18 1n95A1 ILE 124 HG13 -0.76 0.02 -0.10 -0.04 1.21 0.34 1n95A1 ILE 124 HG23 -0.19 -0.02 -0.21 -0.04 0.93 0.47 1n95A1 ILE 124 HD13 -1.43 -0.02 -0.19 -0.04 0.88 -0.80 1n95A1 GLU 125 H -0.15 0.37 -0.29 -0.55 8.60 7.98 1n95A1 GLU 125 HA -0.03 0.04 0.45 -0.75 4.29 4.00 1n95A1 GLU 125 HB2 -0.05 0.09 0.13 -0.04 2.09 2.22 1n95A1 GLU 125 HB3 -0.07 0.05 0.10 -0.04 1.99 2.02 1n95A1 GLU 125 HG2 -0.02 0.01 0.04 -0.04 2.34 2.33 1n95A1 GLU 125 HG3 -0.02 -0.01 0.04 -0.04 2.34 2.31 1n95A1 LEU 126 H -0.12 0.33 -0.37 -0.55 8.37 7.66 1n95A1 LEU 126 HA 0.06 0.05 0.51 -0.75 4.35 4.22 1n95A1 LEU 126 HB2 -0.22 0.09 0.11 -0.04 1.64 1.59 1n95A1 LEU 126 HB3 -0.24 -0.10 0.05 -0.04 1.64 1.31 1n95A1 LEU 126 HG -0.13 0.15 0.01 -0.04 1.64 1.63 1n95A1 LEU 126 HD13 -0.26 -0.04 -0.02 -0.04 0.93 0.56 1n95A1 LEU 126 HD23 0.06 -0.02 -0.03 -0.04 0.89 0.85 1n95A1 ASN 127 H -0.00 0.32 -0.42 -0.55 8.53 7.89 1n95A1 ASN 127 HA 0.13 0.10 0.51 -0.75 4.76 4.75 1n95A1 ASN 127 HB2 0.28 0.10 -0.07 -0.04 2.88 3.15 1n95A1 ASN 127 HB3 0.09 0.01 0.15 -0.04 2.79 3.00 1n95A1 ASN 127 HD21 0.07 0.02 -0.09 -0.04 7.03 6.98 1n95A1 ASN 127 HD22 0.03 0.03 -0.01 -0.04 7.74 7.74 1n95A1 ALA 128 H 0.10 0.22 0.03 -0.55 8.40 8.20 1n95A1 ALA 128 HA 0.17 0.12 0.44 -0.75 4.34 4.31 1n95A1 ALA 128 HB3 0.19 0.01 0.09 -0.04 1.41 1.65 1n95A1 ALA 129 H 0.16 0.10 -0.50 -0.55 8.40 7.61 1n95A1 ALA 129 HA 0.24 0.01 0.55 -0.75 4.34 4.39 1n95A1 ALA 129 HB3 0.14 0.02 0.08 -0.04 1.41 1.61 1n95A1 ASN 130 H 0.17 0.58 -0.38 -0.55 8.53 8.34 1n95A1 ASN 130 HA 0.04 0.09 0.67 -0.75 4.76 4.81 1n95A1 ASN 130 HB2 0.00 0.10 0.14 -0.04 2.88 3.08 1n95A1 ASN 130 HB3 -0.07 0.06 0.21 -0.04 2.79 2.94 1n95A1 ASN 130 HD21 -0.12 0.02 0.01 -0.04 7.03 6.90 1n95A1 ASN 130 HD22 -0.14 0.07 0.03 -0.04 7.74 7.67 1n95A1 TYR 131 H 0.26 0.36 0.19 -0.55 8.29 8.55 1n95A1 TYR 131 HA 0.41 0.08 0.37 -0.75 4.56 4.66 1n95A1 TYR 131 HB2 0.16 0.03 0.05 -0.04 3.06 3.26 1n95A1 TYR 131 HB3 0.13 0.04 0.08 -0.04 2.98 3.19 1n95A1 TYR 131 HD2 0.08 0.09 0.00 -0.04 7.15 7.28 1n95A1 TYR 131 HE2 0.03 0.04 0.01 -0.04 6.85 6.90 1n95A1 THR 132 H -0.51 0.11 -0.20 -0.55 8.28 7.13 1n95A1 THR 132 HA 0.06 0.14 0.45 -0.75 4.39 4.28 1n95A1 THR 132 HB -0.14 -0.03 0.04 -0.04 4.32 4.14 1n95A1 THR 132 HG23 0.11 0.03 -0.10 -0.04 1.22 1.22 1n95A1 VAL 133 H -0.12 0.16 -0.18 -0.55 8.24 7.54 1n95A1 VAL 133 HA 0.12 0.08 0.43 -0.75 4.13 4.00 1n95A1 VAL 133 HB -0.39 0.18 0.05 -0.04 2.12 1.92 1n95A1 VAL 133 HG13 -0.48 0.00 -0.14 -0.04 0.97 0.32 1n95A1 VAL 133 HG23 -1.31 -0.00 -0.02 -0.04 0.95 -0.43 1n95A1 TRP 134 H 0.19 0.31 -0.25 -0.55 7.97 7.67 1n95A1 TRP 134 HA 0.05 0.04 0.33 -0.75 4.62 4.29 1n95A1 TRP 134 HB2 0.15 0.02 0.08 -0.04 3.23 3.43 1n95A1 TRP 134 HB3 0.16 0.00 -0.08 -0.04 3.23 3.27 1n95A1 TRP 134 HD1 0.06 -0.01 -0.33 -0.04 7.22 6.90 1n95A1 TRP 134 HE1 -0.01 0.43 0.14 -0.04 10.20 10.72 1n95A1 TRP 134 HE3 -0.32 -0.02 0.00 -0.04 7.59 7.21 1n95A1 TRP 134 HZ2 -0.11 0.01 -0.06 -0.04 7.44 7.24 1n95A1 TRP 134 HZ3 -0.92 0.00 -0.07 -0.04 7.13 6.11 1n95A1 TRP 134 HH2 -0.11 -0.01 -0.08 -0.04 7.19 6.95 1n95A1 HIS 135 H 0.45 0.29 -0.49 -0.55 8.41 8.12 1n95A1 HIS 135 HA 0.32 0.06 0.52 -0.75 4.63 4.77 1n95A1 HIS 135 HB2 0.28 0.10 0.15 -0.04 3.26 3.76 1n95A1 HIS 135 HB3 0.26 0.11 0.18 -0.04 3.20 3.72 1n95A1 HIS 135 HD2 0.21 -0.01 -0.00 -0.04 6.97 7.13 1n95A1 HIS 135 HE1 0.16 0.02 -0.05 -0.04 7.75 7.84 1n95A1 PHE 136 H 0.52 0.51 0.01 -0.55 8.34 8.83 1n95A1 PHE 136 HA 0.21 0.04 0.39 -0.75 4.62 4.50 1n95A1 PHE 136 HB2 0.26 0.05 0.12 -0.04 3.15 3.54 1n95A1 PHE 136 HB3 0.32 0.06 0.10 -0.04 3.06 3.49 1n95A1 PHE 136 HD2 0.14 0.00 -0.05 -0.04 7.28 7.33 1n95A1 PHE 136 HE2 0.00 0.01 -0.12 -0.04 7.38 7.23 1n95A1 PHE 136 HZ -0.02 0.35 -0.24 -0.04 7.32 7.37 1n95A1 ARG 137 H 0.27 0.46 -0.46 -0.55 8.46 8.18 1n95A1 ARG 137 HA 0.08 0.02 0.42 -0.75 4.34 4.10 1n95A1 ARG 137 HB2 -0.04 0.02 0.02 -0.04 1.90 1.86 1n95A1 ARG 137 HB3 0.18 0.13 0.03 -0.04 1.80 2.10 1n95A1 ARG 137 HG2 0.26 -0.02 -0.21 -0.04 1.67 1.66 1n95A1 ARG 137 HG3 -0.01 -0.03 0.00 -0.04 1.67 1.60 1n95A1 ARG 137 HD2 -0.45 -0.02 -0.14 -0.04 3.22 2.58 1n95A1 ARG 137 HD3 -0.12 0.01 -0.10 -0.04 3.22 2.98 1n95A1 ARG 138 H 0.24 0.45 -0.26 -0.55 8.46 8.34 1n95A1 ARG 138 HA 0.41 0.03 0.53 -0.75 4.34 4.56 1n95A1 ARG 138 HB2 0.15 0.17 0.20 -0.04 1.90 2.38 1n95A1 ARG 138 HB3 0.34 -0.03 0.02 -0.04 1.80 2.09 1n95A1 ARG 138 HG2 0.17 -0.05 0.02 -0.04 1.67 1.78 1n95A1 ARG 138 HG3 0.47 0.15 0.07 -0.04 1.67 2.31 1n95A1 ARG 138 HD2 -0.24 -0.01 0.00 -0.04 3.22 2.93 1n95A1 ARG 138 HD3 -0.36 -0.04 0.03 -0.04 3.22 2.81 1n95A1 VAL 139 H 0.04 0.43 -0.18 -0.55 8.24 7.98 1n95A1 VAL 139 HA 0.01 0.04 0.42 -0.75 4.13 3.85 1n95A1 VAL 139 HB -0.17 0.17 0.15 -0.04 2.12 2.23 1n95A1 VAL 139 HG13 -0.01 -0.01 -0.06 -0.04 0.97 0.85 1n95A1 VAL 139 HG23 0.07 0.07 0.01 -0.04 0.95 1.06 1n95A1 LEU 140 H -0.15 0.50 -0.18 -0.55 8.37 7.99 1n95A1 LEU 140 HA -0.17 -0.02 0.38 -0.75 4.35 3.80 1n95A1 LEU 140 HB2 0.09 0.12 0.07 -0.04 1.64 1.88 1n95A1 LEU 140 HB3 -0.03 -0.07 -0.06 -0.04 1.64 1.44 1n95A1 LEU 140 HG -0.78 0.31 0.02 -0.04 1.64 1.15 1n95A1 LEU 140 HD13 -0.04 0.00 -0.15 -0.04 0.93 0.70 1n95A1 LEU 140 HD23 -0.37 -0.01 -0.09 -0.04 0.89 0.38 1n95A1 LEU 141 H 0.10 0.38 -0.45 -0.55 8.37 7.86 1n95A1 LEU 141 HA -0.07 -0.05 0.32 -0.75 4.35 3.79 1n95A1 LEU 141 HB2 0.34 0.21 0.20 -0.04 1.64 2.35 1n95A1 LEU 141 HB3 0.23 -0.04 -0.05 -0.04 1.64 1.73 1n95A1 LEU 141 HG 0.38 0.24 0.03 -0.04 1.64 2.25 1n95A1 LEU 141 HD13 0.48 -0.03 -0.04 -0.04 0.93 1.29 1n95A1 LEU 141 HD23 0.22 -0.03 -0.09 -0.04 0.89 0.95 1n95A1 ARG 142 H -0.08 0.40 -0.25 -0.55 8.46 7.98 1n95A1 ARG 142 HA -0.32 0.05 0.52 -0.75 4.34 3.84 1n95A1 ARG 142 HB2 -0.13 0.04 0.20 -0.04 1.90 1.98 1n95A1 ARG 142 HB3 -0.22 -0.02 0.04 -0.04 1.80 1.55 1n95A1 ARG 142 HG2 -0.80 -0.02 0.01 -0.04 1.67 0.82 1n95A1 ARG 142 HG3 -0.41 0.07 0.05 -0.04 1.67 1.34 1n95A1 ARG 142 HD2 -0.09 -0.01 0.01 -0.04 3.22 3.08 1n95A1 ARG 142 HD3 -0.02 -0.03 -0.02 -0.04 3.22 3.10 1n95A1 SER 143 H -0.11 0.65 0.10 -0.55 8.46 8.56 1n95A1 SER 143 HA -0.09 0.03 0.39 -0.75 4.49 4.06 1n95A1 SER 143 HB2 -0.07 -0.01 0.12 -0.04 3.95 3.94 1n95A1 SER 143 HB3 -0.11 -0.07 0.18 -0.04 3.93 3.89 1n95A1 LEU 144 H -0.15 0.33 0.01 -0.55 8.37 8.01 1n95A1 LEU 144 HA -0.12 0.01 0.35 -0.75 4.35 3.84 1n95A1 LEU 144 HB2 -0.30 0.04 -0.14 -0.04 1.64 1.20 1n95A1 LEU 144 HB3 -0.20 -0.09 0.05 -0.04 1.64 1.35 1n95A1 LEU 144 HG -0.18 0.06 0.01 -0.04 1.64 1.50 1n95A1 LEU 144 HD13 -0.28 -0.03 -0.23 -0.04 0.93 0.35 1n95A1 LEU 144 HD23 -0.10 -0.04 -0.20 -0.04 0.89 0.51 1n95A1 GLN 145 H -0.15 0.15 -1.47 -0.55 8.47 6.46 1n95A1 GLN 145 HA -0.15 0.10 0.33 -0.75 4.36 3.89 1n95A1 GLN 145 HB2 -0.10 0.06 -0.12 -0.04 2.15 1.95 1n95A1 GLN 145 HB3 -0.10 -0.13 0.17 -0.04 2.02 1.93 1n95A1 GLN 145 HG2 -0.12 0.30 0.13 -0.04 2.40 2.67 1n95A1 GLN 145 HG3 -0.09 -0.04 0.01 -0.04 2.39 2.23 1n95A1 GLN 145 HE21 -0.10 -0.08 0.03 -0.04 6.97 6.78 1n95A1 GLN 145 HE22 -0.14 0.10 0.08 -0.04 7.69 7.69 1n95A1 LYS 146 H -0.15 0.55 0.07 -0.55 8.42 8.33 1n95A1 LYS 146 HA -0.15 0.14 0.57 -0.75 4.32 4.12 1n95A1 LYS 146 HB2 -0.10 -0.03 -0.05 -0.04 1.87 1.65 1n95A1 LYS 146 HB3 -0.16 -0.07 -0.06 -0.04 1.79 1.46 1n95A1 LYS 146 HG2 -0.37 0.13 -0.20 -0.04 1.46 0.98 1n95A1 LYS 146 HG3 -0.88 -0.07 -0.17 -0.04 1.46 0.30 1n95A1 LYS 146 HD2 -0.31 0.20 -0.28 -0.04 1.69 1.26 1n95A1 LYS 146 HD3 -0.67 -0.06 -0.15 -0.04 1.68 0.76 1n95A1 LYS 146 HE2 -0.87 -0.04 -0.07 -0.04 2.99 1.96 1n95A1 LYS 146 HE3 -0.23 -0.06 -0.01 -0.04 2.99 2.66 1n95A1 ASP 147 H -0.04 0.14 0.12 -0.55 8.40 8.08 1n95A1 ASP 147 HA -0.00 0.12 0.49 -0.75 4.63 4.48 1n95A1 ASP 147 HB2 -0.01 0.13 0.15 -0.04 2.71 2.95 1n95A1 ASP 147 HB3 0.02 -0.03 0.21 -0.04 2.70 2.85 1n95A1 LEU 148 H 0.04 0.29 0.25 -0.55 8.37 8.41 1n95A1 LEU 148 HA 0.14 0.09 0.40 -0.75 4.35 4.23 1n95A1 LEU 148 HB2 0.12 0.02 0.10 -0.04 1.64 1.84 1n95A1 LEU 148 HB3 0.20 -0.01 0.02 -0.04 1.64 1.81 1n95A1 LEU 148 HG 0.06 0.22 0.10 -0.04 1.64 1.99 1n95A1 LEU 148 HD13 0.19 0.02 -0.02 -0.04 0.93 1.08 1n95A1 LEU 148 HD23 0.32 -0.02 -0.08 -0.04 0.89 1.07 1n95A1 GLN 149 H 0.05 0.17 -0.07 -0.55 8.47 8.08 1n95A1 GLN 149 HA 0.04 0.10 0.41 -0.75 4.36 4.16 1n95A1 GLN 149 HB2 0.03 0.04 0.09 -0.04 2.15 2.27 1n95A1 GLN 149 HB3 0.02 0.03 -0.08 -0.04 2.02 1.96 1n95A1 GLN 149 HG2 0.01 0.06 -0.02 -0.04 2.40 2.41 1n95A1 GLN 149 HG3 0.01 0.00 -0.04 -0.04 2.39 2.32 1n95A1 GLN 149 HE21 0.01 0.03 -0.03 -0.04 6.97 6.93 1n95A1 GLN 149 HE22 0.02 0.04 -0.01 -0.04 7.69 7.70 1n95A1 GLU 150 H 0.05 0.12 -0.40 -0.55 8.60 7.83 1n95A1 GLU 150 HA 0.05 0.08 0.47 -0.75 4.29 4.14 1n95A1 GLU 150 HB2 0.04 -0.07 0.08 -0.04 2.09 2.11 1n95A1 GLU 150 HB3 0.07 0.24 0.06 -0.04 1.99 2.32 1n95A1 GLU 150 HG2 0.07 -0.02 0.01 -0.04 2.34 2.36 1n95A1 GLU 150 HG3 0.05 0.01 0.03 -0.04 2.34 2.38 1n95A1 GLU 151 H 0.11 0.25 -0.32 -0.55 8.60 8.09 1n95A1 GLU 151 HA 0.21 0.03 0.44 -0.75 4.29 4.21 1n95A1 GLU 151 HB2 0.22 0.03 0.03 -0.04 2.09 2.33 1n95A1 GLU 151 HB3 0.19 0.13 0.15 -0.04 1.99 2.41 1n95A1 GLU 151 HG2 0.33 0.04 -0.06 -0.04 2.34 2.60 1n95A1 GLU 151 HG3 0.35 -0.09 -0.14 -0.04 2.34 2.43 1n95A1 MET 152 H 0.07 0.40 -0.22 -0.55 8.47 8.18 1n95A1 MET 152 HA -0.00 0.00 0.37 -0.75 4.52 4.13 1n95A1 MET 152 HB2 0.01 0.15 0.20 -0.04 2.15 2.46 1n95A1 MET 152 HB3 -0.06 -0.03 -0.07 -0.04 2.03 1.83 1n95A1 MET 152 HG2 0.02 0.05 -0.05 -0.04 2.63 2.61 1n95A1 MET 152 HG3 0.00 -0.02 -0.04 -0.04 2.56 2.46 1n95A1 MET 152 HE3 -0.12 -0.01 -0.06 -0.04 2.10 1.87 1n95A1 ASN 153 H 0.04 0.38 -0.40 -0.55 8.53 8.00 1n95A1 ASN 153 HA -0.06 0.03 0.40 -0.75 4.76 4.38 1n95A1 ASN 153 HB2 0.05 0.20 0.10 -0.04 2.88 3.20 1n95A1 ASN 153 HB3 0.01 -0.04 0.01 -0.04 2.79 2.73 1n95A1 ASN 153 HD21 0.02 -0.06 -0.05 -0.04 7.03 6.89 1n95A1 ASN 153 HD22 0.04 -0.02 0.09 -0.04 7.74 7.80 1n95A1 TYR 154 H 0.18 0.32 -0.25 -0.55 8.29 7.99 1n95A1 TYR 154 HA -0.00 0.04 0.42 -0.75 4.56 4.26 1n95A1 TYR 154 HB2 0.04 0.03 0.10 -0.04 3.06 3.19 1n95A1 TYR 154 HB3 0.08 0.16 0.22 -0.04 2.98 3.39 1n95A1 TYR 154 HD2 0.07 0.02 -0.03 -0.04 7.15 7.17 1n95A1 TYR 154 HE2 0.03 0.00 -0.07 -0.04 6.85 6.76 1n95A1 ILE 155 H 0.17 0.62 -0.02 -0.55 8.25 8.47 1n95A1 ILE 155 HA -0.28 -0.04 0.32 -0.75 4.18 3.42 1n95A1 ILE 155 HB 0.22 0.07 0.07 -0.04 1.89 2.20 1n95A1 ILE 155 HG12 -0.04 -0.03 -0.03 -0.04 1.49 1.34 1n95A1 ILE 155 HG13 -0.31 -0.02 0.03 -0.04 1.21 0.87 1n95A1 ILE 155 HG23 -0.17 0.03 -0.09 -0.04 0.93 0.66 1n95A1 ILE 155 HD13 -0.26 -0.03 0.03 -0.04 0.88 0.58 1n95A1 THR 156 H -0.20 0.36 -0.69 -0.55 8.28 7.20 1n95A1 THR 156 HA -0.68 -0.02 0.36 -0.75 4.39 3.29 1n95A1 THR 156 HB -0.19 0.21 0.17 -0.04 4.32 4.47 1n95A1 THR 156 HG23 -0.25 -0.03 -0.15 -0.04 1.22 0.75 1n95A1 ALA 157 H -0.17 0.55 -0.05 -0.55 8.40 8.19 1n95A1 ALA 157 HA -0.07 0.05 0.52 -0.75 4.34 4.09 1n95A1 ALA 157 HB3 -0.09 0.03 0.11 -0.04 1.41 1.42 1n95A1 ILE 158 H -0.30 0.52 -0.11 -0.55 8.25 7.81 1n95A1 ILE 158 HA -0.15 0.05 0.39 -0.75 4.18 3.72 1n95A1 ILE 158 HB -0.28 0.05 0.04 -0.04 1.89 1.65 1n95A1 ILE 158 HG12 -0.71 0.17 -0.03 -0.04 1.49 0.88 1n95A1 ILE 158 HG13 -0.95 -0.05 -0.13 -0.04 1.21 0.05 1n95A1 ILE 158 HG23 0.03 -0.02 -0.11 -0.04 0.93 0.78 1n95A1 ILE 158 HD13 -0.16 -0.00 -0.06 -0.04 0.88 0.62 1n95A1 ILE 159 H -0.25 0.59 -0.26 -0.55 8.25 7.78 1n95A1 ILE 159 HA -0.29 0.02 0.26 -0.75 4.18 3.41 1n95A1 ILE 159 HB -0.17 0.17 0.05 -0.04 1.89 1.89 1n95A1 ILE 159 HG12 -0.85 -0.17 -0.18 -0.04 1.49 0.26 1n95A1 ILE 159 HG13 -0.47 0.19 0.04 -0.04 1.21 0.93 1n95A1 ILE 159 HG23 -0.72 -0.02 -0.18 -0.04 0.93 -0.04 1n95A1 ILE 159 HD13 -0.88 -0.00 -0.13 -0.04 0.88 -0.17 1n95A1 GLU 160 H -0.06 0.38 -0.35 -0.55 8.60 8.03 1n95A1 GLU 160 HA 0.00 -0.01 0.35 -0.75 4.29 3.87 1n95A1 GLU 160 HB2 -0.02 0.19 0.13 -0.04 2.09 2.35 1n95A1 GLU 160 HB3 0.00 -0.05 0.02 -0.04 1.99 1.93 1n95A1 GLU 160 HG2 0.13 0.27 0.12 -0.04 2.34 2.82 1n95A1 GLU 160 HG3 0.04 -0.07 0.02 -0.04 2.34 2.29 1n95A1 GLU 161 H -0.06 0.21 -0.59 -0.55 8.60 7.62 1n95A1 GLU 161 HA -0.01 0.09 0.62 -0.75 4.29 4.23 1n95A1 GLU 161 HB2 -0.05 0.12 0.17 -0.04 2.09 2.29 1n95A1 GLU 161 HB3 -0.02 -0.08 0.01 -0.04 1.99 1.87 1n95A1 GLU 161 HG2 -0.02 -0.04 0.01 -0.04 2.34 2.25 1n95A1 GLU 161 HG3 -0.03 0.09 -0.02 -0.04 2.34 2.33 1n95A1 GLN 162 H -0.05 0.42 -0.09 -0.55 8.47 8.20 1n95A1 GLN 162 HA 0.02 0.15 0.76 -0.75 4.36 4.54 1n95A1 GLN 162 HB2 -0.02 -0.12 0.25 -0.04 2.15 2.23 1n95A1 GLN 162 HB3 0.03 -0.07 0.10 -0.04 2.02 2.03 1n95A1 GLN 162 HG2 -0.01 -0.07 -0.46 -0.04 2.40 1.82 1n95A1 GLN 162 HG3 0.01 -0.01 0.00 -0.04 2.39 2.36 1n95A1 GLN 162 HE21 0.04 0.01 -0.01 -0.04 6.97 6.98 1n95A1 GLN 162 HE22 0.02 0.03 -0.02 -0.04 7.69 7.68 1n95A1 PRO 163 HA 0.13 0.05 0.45 -0.51 4.44 4.56 1n95A1 PRO 163 HB2 0.21 -0.13 0.09 -0.04 2.28 2.42 1n95A1 PRO 163 HB3 0.10 0.16 0.09 -0.04 2.02 2.33 1n95A1 PRO 163 HG2 0.09 -0.07 -0.07 -0.04 2.03 1.94 1n95A1 PRO 163 HG3 0.06 0.11 0.00 -0.04 2.03 2.15 1n95A1 PRO 163 HD2 0.04 0.08 -0.01 -0.04 3.68 3.75 1n95A1 PRO 163 HD3 0.02 0.34 -0.41 -0.04 3.65 3.56 1n95A1 LYS 164 H 0.08 0.12 -0.60 -0.55 8.42 7.46 1n95A1 LYS 164 HA 0.11 0.12 0.86 -0.75 4.32 4.66 1n95A1 LYS 164 HB2 0.08 0.04 -0.01 -0.04 1.87 1.94 1n95A1 LYS 164 HB3 0.10 -0.01 0.15 -0.04 1.79 1.98 1n95A1 LYS 164 HG2 0.17 -0.06 -0.02 -0.04 1.46 1.51 1n95A1 LYS 164 HG3 0.11 0.03 -0.23 -0.04 1.46 1.33 1n95A1 LYS 164 HD2 0.08 0.05 -0.02 -0.04 1.69 1.76 1n95A1 LYS 164 HD3 0.10 -0.01 0.02 -0.04 1.68 1.75 1n95A1 LYS 164 HE2 0.09 -0.10 0.00 -0.04 2.99 2.95 1n95A1 LYS 164 HE3 0.08 0.05 -0.03 -0.04 2.99 3.04 1n95A1 ASN 165 H 0.02 0.42 -0.09 -0.55 8.53 8.33 1n95A1 ASN 165 HA 0.05 0.09 0.66 -0.75 4.76 4.82 1n95A1 ASN 165 HB2 0.04 0.05 0.06 -0.04 2.88 2.99 1n95A1 ASN 165 HB3 -0.04 0.24 0.17 -0.04 2.79 3.13 1n95A1 ASN 165 HD21 0.19 0.19 -0.51 -0.04 7.03 6.86 1n95A1 ASN 165 HD22 0.11 0.04 -0.14 -0.04 7.74 7.71 1n95A1 TYR 166 H 0.24 0.19 0.17 -0.55 8.29 8.34 1n95A1 TYR 166 HA -0.09 0.14 0.50 -0.75 4.56 4.36 1n95A1 TYR 166 HB2 0.01 -0.01 0.16 -0.04 3.06 3.18 1n95A1 TYR 166 HB3 0.01 0.04 -0.03 -0.04 2.98 2.96 1n95A1 TYR 166 HD2 0.07 -0.01 0.05 -0.04 7.15 7.22 1n95A1 TYR 166 HE2 0.11 0.03 0.00 -0.04 6.85 6.95 1n95A1 GLN 167 H 0.04 0.11 -0.03 -0.55 8.47 8.05 1n95A1 GLN 167 HA -0.06 0.12 0.40 -0.75 4.36 4.07 1n95A1 GLN 167 HB2 -0.22 0.10 0.06 -0.04 2.15 2.05 1n95A1 GLN 167 HB3 -0.85 0.05 -0.06 -0.04 2.02 1.11 1n95A1 GLN 167 HG2 0.32 0.01 -0.16 -0.04 2.40 2.53 1n95A1 GLN 167 HG3 0.12 0.03 -0.01 -0.04 2.39 2.48 1n95A1 GLN 167 HE21 0.07 0.03 0.05 -0.04 6.97 7.08 1n95A1 GLN 167 HE22 0.07 0.04 -0.02 -0.04 7.69 7.75 1n95A1 VAL 168 H -0.28 0.11 -0.26 -0.55 8.24 7.26 1n95A1 VAL 168 HA -0.88 0.10 0.39 -0.75 4.13 2.98 1n95A1 VAL 168 HB -0.46 0.05 -0.08 -0.04 2.12 1.58 1n95A1 VAL 168 HG13 -0.15 0.02 -0.06 -0.04 0.97 0.73 1n95A1 VAL 168 HG23 -0.36 0.03 -0.05 -0.04 0.95 0.53 1n95A1 TRP 169 H -0.03 0.25 -0.29 -0.55 7.97 7.36 1n95A1 TRP 169 HA -0.22 0.09 0.47 -0.75 4.62 4.21 1n95A1 TRP 169 HB2 -0.12 0.09 0.08 -0.04 3.23 3.24 1n95A1 TRP 169 HB3 -0.06 0.00 -0.07 -0.04 3.23 3.07 1n95A1 TRP 169 HD1 -0.37 0.41 0.01 -0.04 7.22 7.23 1n95A1 TRP 169 HE1 -0.10 0.38 -0.02 -0.04 10.20 10.42 1n95A1 TRP 169 HE3 -0.58 -0.03 -0.02 -0.04 7.59 6.92 1n95A1 TRP 169 HZ2 -0.11 0.05 -0.02 -0.04 7.44 7.33 1n95A1 TRP 169 HZ3 -0.19 -0.02 -0.06 -0.04 7.13 6.82 1n95A1 TRP 169 HH2 -0.27 -0.00 -0.04 -0.04 7.19 6.84 1n95A1 HIS 170 H 0.12 0.34 -0.22 -0.55 8.41 8.11 1n95A1 HIS 170 HA -0.05 0.06 0.40 -0.75 4.63 4.29 1n95A1 HIS 170 HB2 0.01 0.05 0.10 -0.04 3.26 3.37 1n95A1 HIS 170 HB3 -0.07 0.07 0.10 -0.04 3.20 3.26 1n95A1 HIS 170 HD2 -0.01 0.01 -0.14 -0.04 6.97 6.79 1n95A1 HIS 170 HE1 -0.09 0.03 -0.03 -0.04 7.75 7.61 1n95A1 HIS 171 H -0.19 0.47 -0.26 -0.55 8.41 7.88 1n95A1 HIS 171 HA -0.37 0.05 0.42 -0.75 4.63 3.97 1n95A1 HIS 171 HB2 -0.65 0.09 0.10 -0.04 3.26 2.76 1n95A1 HIS 171 HB3 -0.58 0.07 0.13 -0.04 3.20 2.77 1n95A1 HIS 171 HD2 -0.02 -0.01 -0.17 -0.04 6.97 6.73 1n95A1 HIS 171 HE1 0.33 0.01 -0.11 -0.04 7.75 7.94 1n95A1 ARG 172 H -0.20 0.43 -0.30 -0.55 8.46 7.84 1n95A1 ARG 172 HA -0.18 0.01 0.41 -0.75 4.34 3.82 1n95A1 ARG 172 HB2 -0.30 0.05 0.08 -0.04 1.90 1.70 1n95A1 ARG 172 HB3 -0.22 0.16 0.12 -0.04 1.80 1.83 1n95A1 ARG 172 HG2 0.02 -0.01 -0.27 -0.04 1.67 1.36 1n95A1 ARG 172 HG3 -0.14 -0.05 0.01 -0.04 1.67 1.45 1n95A1 ARG 172 HD2 -0.50 0.04 -0.10 -0.04 3.22 2.63 1n95A1 ARG 172 HD3 -0.30 -0.00 -0.07 -0.04 3.22 2.81 1n95A1 ARG 173 H -0.16 0.43 -0.28 -0.55 8.46 7.90 1n95A1 ARG 173 HA 0.02 0.01 0.42 -0.75 4.34 4.03 1n95A1 ARG 173 HB2 -0.28 -0.03 0.07 -0.04 1.90 1.62 1n95A1 ARG 173 HB3 -0.29 0.10 0.18 -0.04 1.80 1.75 1n95A1 ARG 173 HG2 -0.55 0.04 -0.16 -0.04 1.67 0.97 1n95A1 ARG 173 HG3 -0.97 -0.05 -0.13 -0.04 1.67 0.48 1n95A1 ARG 173 HD2 -2.31 -0.02 -0.03 -0.04 3.22 0.82 1n95A1 ARG 173 HD3 -0.62 -0.02 -0.03 -0.04 3.22 2.50 1n95A1 VAL 174 H -0.53 0.41 -0.31 -0.55 8.24 7.27 1n95A1 VAL 174 HA -0.49 0.04 0.38 -0.75 4.13 3.31 1n95A1 VAL 174 HB -0.80 0.14 0.19 -0.04 2.12 1.61 1n95A1 VAL 174 HG13 -1.44 -0.01 -0.11 -0.04 0.97 -0.63 1n95A1 VAL 174 HG23 -0.63 0.04 0.03 -0.04 0.95 0.35 1n95A1 LEU 175 H -0.50 0.46 -0.15 -0.55 8.37 7.63 1n95A1 LEU 175 HA -0.29 0.04 0.41 -0.75 4.35 3.76 1n95A1 LEU 175 HB2 -0.14 0.12 0.13 -0.04 1.64 1.71 1n95A1 LEU 175 HB3 -0.01 -0.06 -0.04 -0.04 1.64 1.48 1n95A1 LEU 175 HG -0.54 0.24 0.04 -0.04 1.64 1.34 1n95A1 LEU 175 HD13 0.03 -0.01 -0.16 -0.04 0.93 0.75 1n95A1 LEU 175 HD23 -0.11 -0.02 -0.04 -0.04 0.89 0.68 1n95A1 VAL 176 H -0.02 0.56 -0.14 -0.55 8.24 8.09 1n95A1 VAL 176 HA 0.10 0.00 0.39 -0.75 4.13 3.86 1n95A1 VAL 176 HB 0.40 0.12 0.08 -0.04 2.12 2.68 1n95A1 VAL 176 HG13 0.16 0.05 -0.21 -0.04 0.97 0.93 1n95A1 VAL 176 HG23 0.15 0.05 0.06 -0.04 0.95 1.17 1n95A1 GLU 177 H 0.08 0.40 -0.43 -0.55 8.60 8.10 1n95A1 GLU 177 HA 0.35 0.03 0.43 -0.75 4.29 4.35 1n95A1 GLU 177 HB2 -0.02 0.13 0.19 -0.04 2.09 2.35 1n95A1 GLU 177 HB3 0.18 -0.03 0.00 -0.04 1.99 2.11 1n95A1 GLU 177 HG2 0.53 -0.05 -0.00 -0.04 2.34 2.78 1n95A1 GLU 177 HG3 0.31 0.20 0.05 -0.04 2.34 2.87 1n95A1 TRP 178 H 0.11 0.53 -0.04 -0.55 7.97 8.01 1n95A1 TRP 178 HA 0.04 0.01 0.35 -0.75 4.62 4.27 1n95A1 TRP 178 HB2 0.01 0.06 0.23 -0.04 3.23 3.49 1n95A1 TRP 178 HB3 0.01 -0.05 -0.01 -0.04 3.23 3.15 1n95A1 TRP 178 HD1 0.03 -0.01 -0.01 -0.04 7.22 7.18 1n95A1 TRP 178 HE1 0.00 -0.03 -0.02 -0.04 10.20 10.11 1n95A1 TRP 178 HE3 -0.03 -0.03 -0.02 -0.04 7.59 7.47 1n95A1 TRP 178 HZ2 -0.02 -0.02 -0.04 -0.04 7.44 7.32 1n95A1 TRP 178 HZ3 -0.02 -0.05 -0.05 -0.04 7.13 6.98 1n95A1 TRP 178 HH2 -0.01 0.02 0.05 -0.04 7.19 7.21 1n95A1 LEU 179 H 0.24 0.57 -0.17 -0.55 8.37 8.46 1n95A1 LEU 179 HA 0.14 0.11 0.61 -0.75 4.35 4.44 1n95A1 LEU 179 HB2 0.11 -0.00 0.07 -0.04 1.64 1.77 1n95A1 LEU 179 HB3 0.08 -0.06 0.03 -0.04 1.64 1.65 1n95A1 LEU 179 HG 0.19 0.08 -0.01 -0.04 1.64 1.86 1n95A1 LEU 179 HD13 0.07 -0.04 -0.16 -0.04 0.93 0.76 1n95A1 LEU 179 HD23 0.08 -0.03 -0.01 -0.04 0.89 0.89 1n95A1 LYS 180 H 0.22 0.35 -0.35 -0.55 8.42 8.09 1n95A1 LYS 180 HA 0.34 0.01 0.32 -0.75 4.32 4.23 1n95A1 LYS 180 HB2 0.12 0.16 -0.07 -0.04 1.87 2.04 1n95A1 LYS 180 HB3 0.17 -0.09 0.23 -0.04 1.79 2.06 1n95A1 LYS 180 HG2 0.10 -0.09 0.01 -0.04 1.46 1.45 1n95A1 LYS 180 HG3 0.16 0.10 0.05 -0.04 1.46 1.73 1n95A1 LYS 180 HD2 0.15 0.12 -0.42 -0.04 1.69 1.49 1n95A1 LYS 180 HD3 0.09 -0.08 -0.11 -0.04 1.68 1.54 1n95A1 LYS 180 HE2 0.08 -0.11 -0.00 -0.04 2.99 2.92 1n95A1 LYS 180 HE3 0.14 0.05 0.01 -0.04 2.99 3.15 1n95A1 ASP 181 H 0.08 0.23 -0.21 -0.55 8.40 7.95 1n95A1 ASP 181 HA -0.09 0.24 0.91 -0.75 4.63 4.94 1n95A1 ASP 181 HB2 0.02 0.22 -0.18 -0.04 2.71 2.73 1n95A1 ASP 181 HB3 -0.00 -0.07 0.08 -0.04 2.70 2.67 1n95A1 PRO 182 HA -0.40 0.10 0.73 -0.51 4.44 4.36 1n95A1 PRO 182 HB2 -0.65 -0.03 0.12 -0.04 2.28 1.67 1n95A1 PRO 182 HB3 -2.39 0.08 0.03 -0.04 2.02 -0.30 1n95A1 PRO 182 HG2 -0.37 0.01 -0.14 -0.04 2.03 1.48 1n95A1 PRO 182 HG3 -0.76 0.14 0.00 -0.04 2.03 1.38 1n95A1 PRO 182 HD2 -0.25 0.10 0.19 -0.04 3.68 3.68 1n95A1 PRO 182 HD3 -0.56 0.30 -0.10 -0.04 3.65 3.25 1n95A1 SER 183 H -0.17 0.15 -0.30 -0.55 8.46 7.59 1n95A1 SER 183 HA -0.11 0.12 0.34 -0.75 4.49 4.09 1n95A1 SER 183 HB2 -0.05 0.03 0.07 -0.04 3.95 3.96 1n95A1 SER 183 HB3 -0.08 0.06 0.08 -0.04 3.93 3.95 1n95A1 GLN 184 H -0.07 0.10 -0.35 -0.55 8.47 7.60 1n95A1 GLN 184 HA -0.02 0.25 0.87 -0.75 4.36 4.71 1n95A1 GLN 184 HB2 -0.03 0.02 -0.06 -0.04 2.15 2.04 1n95A1 GLN 184 HB3 -0.01 0.01 0.02 -0.04 2.02 2.00 1n95A1 GLN 184 HG2 -0.02 0.05 -0.09 -0.04 2.40 2.30 1n95A1 GLN 184 HG3 -0.03 -0.08 -0.24 -0.04 2.39 1.99 1n95A1 GLN 184 HE21 -0.04 -0.00 -0.06 -0.04 6.97 6.83 1n95A1 GLN 184 HE22 -0.04 0.01 -0.07 -0.04 7.69 7.55 1n95A1 GLU 185 H -0.03 0.18 -0.18 -0.55 8.60 8.03 1n95A1 GLU 185 HA 0.18 0.03 0.35 -0.75 4.29 4.11 1n95A1 GLU 185 HB2 -0.05 0.14 0.16 -0.04 2.09 2.30 1n95A1 GLU 185 HB3 0.14 0.00 -0.01 -0.04 1.99 2.08 1n95A1 GLU 185 HG2 -0.05 -0.06 0.10 -0.04 2.34 2.28 1n95A1 GLU 185 HG3 0.08 0.06 0.05 -0.04 2.34 2.49 1n95A1 LEU 186 H -0.06 0.28 -0.06 -0.55 8.37 7.98 1n95A1 LEU 186 HA -0.11 0.04 0.32 -0.75 4.35 3.84 1n95A1 LEU 186 HB2 -0.12 0.05 -0.02 -0.04 1.64 1.51 1n95A1 LEU 186 HB3 -0.21 0.02 0.01 -0.04 1.64 1.42 1n95A1 LEU 186 HG -0.11 0.03 0.02 -0.04 1.64 1.54 1n95A1 LEU 186 HD13 -0.12 0.02 -0.03 -0.04 0.93 0.76 1n95A1 LEU 186 HD23 -0.12 -0.01 -0.05 -0.04 0.89 0.67 1n95A1 GLU 187 H -0.03 0.16 -0.50 -0.55 8.60 7.68 1n95A1 GLU 187 HA -0.07 0.09 0.47 -0.75 4.29 4.02 1n95A1 GLU 187 HB2 -0.03 -0.02 0.01 -0.04 2.09 2.01 1n95A1 GLU 187 HB3 0.01 0.14 0.02 -0.04 1.99 2.12 1n95A1 GLU 187 HG2 0.01 0.00 -0.15 -0.04 2.34 2.17 1n95A1 GLU 187 HG3 -0.02 -0.01 0.00 -0.04 2.34 2.27 1n95A1 PHE 188 H 0.14 0.41 -0.05 -0.55 8.34 8.30 1n95A1 PHE 188 HA -0.04 0.09 0.46 -0.75 4.62 4.38 1n95A1 PHE 188 HB2 -0.04 0.02 0.04 -0.04 3.15 3.13 1n95A1 PHE 188 HB3 -0.01 0.03 0.15 -0.04 3.06 3.19 1n95A1 PHE 188 HD2 -0.03 -0.00 -0.04 -0.04 7.28 7.17 1n95A1 PHE 188 HE2 -0.39 0.03 -0.06 -0.04 7.38 6.92 1n95A1 PHE 188 HZ -0.43 -0.01 -0.09 -0.04 7.32 6.75 1n95A1 ILE 189 H 0.02 0.68 0.02 -0.55 8.25 8.42 1n95A1 ILE 189 HA -0.30 -0.00 0.34 -0.75 4.18 3.46 1n95A1 ILE 189 HB -0.14 0.06 0.09 -0.04 1.89 1.86 1n95A1 ILE 189 HG12 0.27 -0.04 0.01 -0.04 1.49 1.69 1n95A1 ILE 189 HG13 0.24 0.13 0.07 -0.04 1.21 1.61 1n95A1 ILE 189 HG23 -0.30 -0.02 -0.14 -0.04 0.93 0.43 1n95A1 ILE 189 HD13 0.15 -0.02 -0.16 -0.04 0.88 0.82 1n95A1 ALA 190 H -0.18 0.50 -0.28 -0.55 8.40 7.90 1n95A1 ALA 190 HA -0.09 -0.04 0.28 -0.75 4.34 3.74 1n95A1 ALA 190 HB3 -0.15 0.03 0.05 -0.04 1.41 1.31 1n95A1 ASP 191 H -0.17 0.37 -0.72 -0.55 8.40 7.33 1n95A1 ASP 191 HA -0.05 0.07 0.53 -0.75 4.63 4.43 1n95A1 ASP 191 HB2 -0.03 0.02 0.10 -0.04 2.71 2.77 1n95A1 ASP 191 HB3 -0.12 0.17 0.16 -0.04 2.70 2.86 1n95A1 ILE 192 H -0.33 0.44 0.00 -0.55 8.25 7.82 1n95A1 ILE 192 HA -0.12 0.10 0.55 -0.75 4.18 3.96 1n95A1 ILE 192 HB -0.19 0.06 0.19 -0.04 1.89 1.90 1n95A1 ILE 192 HG12 -0.89 0.16 0.02 -0.04 1.49 0.74 1n95A1 ILE 192 HG13 -0.57 -0.08 -0.05 -0.04 1.21 0.47 1n95A1 ILE 192 HG23 0.10 -0.02 -0.05 -0.04 0.93 0.93 1n95A1 ILE 192 HD13 -0.10 0.01 -0.09 -0.04 0.88 0.66 1n95A1 LEU 193 H -0.19 0.77 -0.02 -0.55 8.37 8.39 1n95A1 LEU 193 HA -0.11 0.15 0.19 -0.75 4.35 3.83 1n95A1 LEU 193 HB2 -0.15 0.08 -0.06 -0.04 1.64 1.47 1n95A1 LEU 193 HB3 -0.15 -0.03 0.02 -0.04 1.64 1.43 1n95A1 LEU 193 HG -0.48 0.06 -0.12 -0.04 1.64 1.05 1n95A1 LEU 193 HD13 -1.18 -0.01 -0.17 -0.04 0.93 -0.47 1n95A1 LEU 193 HD23 -0.65 0.00 -0.11 -0.04 0.89 0.09 1n95A1 ASN 194 H -0.06 0.19 -1.25 -0.55 8.53 6.86 1n95A1 ASN 194 HA -0.00 0.06 0.54 -0.75 4.76 4.61 1n95A1 ASN 194 HB2 -0.01 0.22 0.14 -0.04 2.88 3.19 1n95A1 ASN 194 HB3 -0.02 0.17 0.08 -0.04 2.79 2.98 1n95A1 ASN 194 HD21 0.01 -0.05 0.03 -0.04 7.03 6.99 1n95A1 ASN 194 HD22 0.01 0.01 0.05 -0.04 7.74 7.77 1n95A1 GLN 195 H -0.03 0.38 -0.20 -0.55 8.47 8.08 1n95A1 GLN 195 HA 0.00 0.11 0.69 -0.75 4.36 4.40 1n95A1 GLN 195 HB2 -0.01 0.11 0.21 -0.04 2.15 2.41 1n95A1 GLN 195 HB3 0.01 -0.06 0.10 -0.04 2.02 2.02 1n95A1 GLN 195 HG2 -0.00 -0.04 0.05 -0.04 2.40 2.36 1n95A1 GLN 195 HG3 -0.01 0.00 -0.05 -0.04 2.39 2.29 1n95A1 GLN 195 HE21 -0.03 -0.12 -0.10 -0.04 6.97 6.68 1n95A1 GLN 195 HE22 -0.04 0.55 0.06 -0.04 7.69 8.22 1n95A1 ASP 196 H -0.00 0.31 -0.21 -0.55 8.40 7.95 1n95A1 ASP 196 HA 0.04 0.11 0.57 -0.75 4.63 4.60 1n95A1 ASP 196 HB2 0.04 0.17 -0.17 -0.04 2.71 2.71 1n95A1 ASP 196 HB3 0.04 -0.01 0.10 -0.04 2.70 2.79 1n95A1 ALA 197 H 0.06 0.24 -0.03 -0.55 8.40 8.12 1n95A1 ALA 197 HA 0.09 0.19 0.45 -0.75 4.34 4.31 1n95A1 ALA 197 HB3 0.10 0.02 0.12 -0.04 1.41 1.61 1n95A1 LYS 198 H 0.13 0.05 -0.87 -0.55 8.42 7.18 1n95A1 LYS 198 HA 0.43 0.20 0.85 -0.75 4.32 5.05 1n95A1 LYS 198 HB2 0.12 0.03 -0.05 -0.04 1.87 1.93 1n95A1 LYS 198 HB3 0.13 -0.04 0.11 -0.04 1.79 1.96 1n95A1 LYS 198 HG2 0.11 -0.02 -0.19 -0.04 1.46 1.33 1n95A1 LYS 198 HG3 0.12 -0.05 -0.43 -0.04 1.46 1.05 1n95A1 LYS 198 HD2 0.07 0.05 -0.05 -0.04 1.69 1.72 1n95A1 LYS 198 HD3 0.07 -0.04 -0.01 -0.04 1.68 1.66 1n95A1 LYS 198 HE2 0.06 -0.09 -0.03 -0.04 2.99 2.89 1n95A1 LYS 198 HE3 0.06 0.06 -0.07 -0.04 2.99 3.00 1n95A1 ASN 199 H 0.08 0.53 0.03 -0.55 8.53 8.63 1n95A1 ASN 199 HA 0.10 0.05 0.50 -0.75 4.76 4.65 1n95A1 ASN 199 HB2 0.04 0.17 0.14 -0.04 2.88 3.19 1n95A1 ASN 199 HB3 -0.07 -0.07 0.13 -0.04 2.79 2.73 1n95A1 ASN 199 HD21 0.22 0.40 -0.19 -0.04 7.03 7.42 1n95A1 ASN 199 HD22 0.12 0.02 -0.03 -0.04 7.74 7.80 1n95A1 TYR 200 H 0.13 0.20 0.26 -0.55 8.29 8.33 1n95A1 TYR 200 HA 0.03 0.10 0.39 -0.75 4.56 4.32 1n95A1 TYR 200 HB2 -0.11 0.08 0.18 -0.04 3.06 3.17 1n95A1 TYR 200 HB3 -0.41 -0.01 0.09 -0.04 2.98 2.60 1n95A1 TYR 200 HD2 -0.21 0.01 -0.07 -0.04 7.15 6.83 1n95A1 TYR 200 HE2 -0.08 0.02 -0.03 -0.04 6.85 6.72 1n95A1 HIS 201 H -0.18 0.15 -0.06 -0.55 8.41 7.77 1n95A1 HIS 201 HA -0.46 0.08 0.38 -0.75 4.63 3.88 1n95A1 HIS 201 HB2 -0.72 0.15 0.10 -0.04 3.26 2.75 1n95A1 HIS 201 HB3 -1.72 0.01 -0.00 -0.04 3.20 1.45 1n95A1 HIS 201 HD2 -0.39 -0.01 -0.03 -0.04 6.97 6.50 1n95A1 HIS 201 HE1 -0.42 0.07 -0.03 -0.04 7.75 7.32 1n95A1 ALA 202 H -0.45 0.11 -0.35 -0.55 8.40 7.16 1n95A1 ALA 202 HA -1.10 0.05 0.37 -0.75 4.34 2.92 1n95A1 ALA 202 HB3 -0.31 0.06 0.02 -0.04 1.41 1.14 1n95A1 TRP 203 H -0.18 0.47 -0.21 -0.55 7.97 7.50 1n95A1 TRP 203 HA -0.15 0.04 0.41 -0.75 4.62 4.17 1n95A1 TRP 203 HB2 -0.33 0.09 0.09 -0.04 3.23 3.03 1n95A1 TRP 203 HB3 -0.27 -0.01 -0.07 -0.04 3.23 2.84 1n95A1 TRP 203 HD1 -0.11 0.08 -0.31 -0.04 7.22 6.84 1n95A1 TRP 203 HE1 -0.04 0.39 -0.05 -0.04 10.20 10.46 1n95A1 TRP 203 HE3 -0.10 -0.05 0.01 -0.04 7.59 7.41 1n95A1 TRP 203 HZ2 -0.07 0.07 -0.05 -0.04 7.44 7.35 1n95A1 TRP 203 HZ3 0.09 -0.02 -0.06 -0.04 7.13 7.11 1n95A1 TRP 203 HH2 -0.04 -0.00 -0.08 -0.04 7.19 7.02 1n95A1 GLN 204 H -0.23 0.53 -0.19 -0.55 8.47 8.04 1n95A1 GLN 204 HA -0.15 0.04 0.41 -0.75 4.36 3.90 1n95A1 GLN 204 HB2 -0.31 0.04 0.08 -0.04 2.15 1.92 1n95A1 GLN 204 HB3 -0.22 0.05 0.13 -0.04 2.02 1.94 1n95A1 GLN 204 HG2 -0.03 -0.01 -0.26 -0.04 2.40 2.06 1n95A1 GLN 204 HG3 -0.06 -0.01 0.00 -0.04 2.39 2.28 1n95A1 GLN 204 HE21 0.06 -0.01 -0.05 -0.04 6.97 6.93 1n95A1 GLN 204 HE22 0.02 0.00 -0.07 -0.04 7.69 7.60 1n95A1 HIS 205 H -0.20 0.64 -0.13 -0.55 8.41 8.18 1n95A1 HIS 205 HA 0.09 0.04 0.41 -0.75 4.63 4.41 1n95A1 HIS 205 HB2 -0.22 0.06 0.09 -0.04 3.26 3.16 1n95A1 HIS 205 HB3 -0.16 0.06 0.10 -0.04 3.20 3.15 1n95A1 HIS 205 HD2 0.35 -0.01 -0.17 -0.04 6.97 7.09 1n95A1 HIS 205 HE1 0.10 -0.02 -0.12 -0.04 7.75 7.67 1n95A1 ARG 206 H -0.04 0.52 -0.30 -0.55 8.46 8.10 1n95A1 ARG 206 HA 0.01 -0.04 0.38 -0.75 4.34 3.93 1n95A1 ARG 206 HB2 -0.17 0.24 0.17 -0.04 1.90 2.10 1n95A1 ARG 206 HB3 0.03 0.14 0.09 -0.04 1.80 2.01 1n95A1 ARG 206 HG2 -0.02 -0.03 -0.10 -0.04 1.67 1.47 1n95A1 ARG 206 HG3 -0.10 -0.08 -0.00 -0.04 1.67 1.45 1n95A1 ARG 206 HD2 -0.42 -0.01 -0.09 -0.04 3.22 2.65 1n95A1 ARG 206 HD3 -0.14 0.02 -0.06 -0.04 3.22 3.00 1n95A1 GLN 207 H -0.06 0.58 -0.14 -0.55 8.47 8.31 1n95A1 GLN 207 HA -0.13 -0.01 0.40 -0.75 4.36 3.87 1n95A1 GLN 207 HB2 -0.19 0.13 0.09 -0.04 2.15 2.14 1n95A1 GLN 207 HB3 -0.49 -0.03 0.01 -0.04 2.02 1.47 1n95A1 GLN 207 HG2 -1.05 -0.06 0.00 -0.04 2.40 1.25 1n95A1 GLN 207 HG3 -0.26 0.25 0.05 -0.04 2.39 2.39 1n95A1 GLN 207 HE21 -0.32 -0.01 -0.09 -0.04 6.97 6.51 1n95A1 GLN 207 HE22 -0.46 -0.03 -0.07 -0.04 7.69 7.09 1n95A1 TRP 208 H 0.14 0.37 -0.48 -0.55 7.97 7.46 1n95A1 TRP 208 HA -0.01 0.04 0.51 -0.75 4.62 4.41 1n95A1 TRP 208 HB2 -0.05 0.02 0.09 -0.04 3.23 3.25 1n95A1 TRP 208 HB3 -0.18 0.16 0.19 -0.04 3.23 3.35 1n95A1 TRP 208 HD1 0.01 0.01 0.02 -0.04 7.22 7.22 1n95A1 TRP 208 HE1 -0.00 0.02 -0.02 -0.04 10.20 10.16 1n95A1 TRP 208 HE3 -0.43 0.07 -0.04 -0.04 7.59 7.15 1n95A1 TRP 208 HZ2 0.04 0.03 -0.06 -0.04 7.44 7.41 1n95A1 TRP 208 HZ3 0.01 -0.04 -0.04 -0.04 7.13 7.01 1n95A1 TRP 208 HH2 0.16 0.02 -0.11 -0.04 7.19 7.22 1n95A1 VAL 209 H 0.00 0.52 -0.02 -0.55 8.24 8.20 1n95A1 VAL 209 HA -0.50 0.03 0.37 -0.75 4.13 3.28 1n95A1 VAL 209 HB -0.10 0.07 0.07 -0.04 2.12 2.12 1n95A1 VAL 209 HG13 -0.21 -0.03 -0.02 -0.04 0.97 0.66 1n95A1 VAL 209 HG23 0.02 0.07 0.02 -0.04 0.95 1.02 1n95A1 ILE 210 H -0.19 0.50 -0.25 -0.55 8.25 7.76 1n95A1 ILE 210 HA -0.40 -0.06 0.36 -0.75 4.18 3.33 1n95A1 ILE 210 HB -0.26 0.08 0.06 -0.04 1.89 1.73 1n95A1 ILE 210 HG12 -0.25 0.09 -0.06 -0.04 1.49 1.22 1n95A1 ILE 210 HG13 -0.16 0.05 -0.01 -0.04 1.21 1.05 1n95A1 ILE 210 HG23 -1.56 -0.01 -0.36 -0.04 0.93 -1.05 1n95A1 ILE 210 HD13 0.02 -0.03 -0.10 -0.04 0.88 0.73 1n95A1 GLN 211 H -0.22 0.54 -0.17 -0.55 8.47 8.08 1n95A1 GLN 211 HA -0.04 0.03 0.39 -0.75 4.36 3.98 1n95A1 GLN 211 HB2 0.14 0.35 0.25 -0.04 2.15 2.85 1n95A1 GLN 211 HB3 0.00 -0.04 0.14 -0.04 2.02 2.08 1n95A1 GLN 211 HG2 0.20 -0.01 -0.01 -0.04 2.40 2.54 1n95A1 GLN 211 HG3 0.45 -0.01 0.04 -0.04 2.39 2.83 1n95A1 GLN 211 HE21 0.31 -0.03 -0.02 -0.04 6.97 7.18 1n95A1 GLN 211 HE22 0.24 0.02 -0.01 -0.04 7.69 7.90 1n95A1 GLU 212 H -0.43 0.53 0.05 -0.55 8.60 8.20 1n95A1 GLU 212 HA -0.29 0.02 0.33 -0.75 4.29 3.59 1n95A1 GLU 212 HB2 -1.09 0.06 0.11 -0.04 2.09 1.12 1n95A1 GLU 212 HB3 -0.98 -0.02 -0.05 -0.04 1.99 0.91 1n95A1 GLU 212 HG2 -0.67 0.01 0.12 -0.04 2.34 1.76 1n95A1 GLU 212 HG3 -1.10 -0.06 -0.00 -0.04 2.34 1.14 1n95A1 PHE 213 H -0.22 0.38 -0.27 -0.55 8.34 7.68 1n95A1 PHE 213 HA -0.15 0.17 0.72 -0.75 4.62 4.61 1n95A1 PHE 213 HB2 -0.27 0.21 0.09 -0.04 3.15 3.15 1n95A1 PHE 213 HB3 -0.15 -0.06 0.12 -0.04 3.06 2.93 1n95A1 PHE 213 HD2 -0.35 0.08 0.04 -0.04 7.28 7.01 1n95A1 PHE 213 HE2 -0.40 0.03 -0.15 -0.04 7.38 6.82 1n95A1 PHE 213 HZ -0.03 0.04 -0.19 -0.04 7.32 7.10 1n95A1 ARG 214 H -0.14 0.40 -0.60 -0.55 8.46 7.57 1n95A1 ARG 214 HA -0.00 0.11 0.40 -0.75 4.34 4.09 1n95A1 ARG 214 HB2 0.06 0.06 -0.30 -0.04 1.90 1.68 1n95A1 ARG 214 HB3 0.19 -0.13 0.24 -0.04 1.80 2.06 1n95A1 ARG 214 HG2 0.24 -0.07 0.07 -0.04 1.67 1.86 1n95A1 ARG 214 HG3 0.17 0.27 0.09 -0.04 1.67 2.15 1n95A1 ARG 214 HD2 0.04 -0.06 -0.02 -0.04 3.22 3.14 1n95A1 ARG 214 HD3 0.05 -0.06 0.02 -0.04 3.22 3.19 1n95A1 LEU 215 H -0.40 0.34 -0.05 -0.55 8.37 7.71 1n95A1 LEU 215 HA -0.04 0.18 0.80 -0.75 4.35 4.53 1n95A1 LEU 215 HB2 -0.20 -0.07 0.08 -0.04 1.64 1.41 1n95A1 LEU 215 HB3 -0.10 -0.09 0.09 -0.04 1.64 1.51 1n95A1 LEU 215 HG -0.06 0.09 -0.22 -0.04 1.64 1.40 1n95A1 LEU 215 HD13 -0.16 -0.05 -0.09 -0.04 0.93 0.59 1n95A1 LEU 215 HD23 -0.02 0.04 -0.15 -0.04 0.89 0.73 1n95A1 TRP 216 H 0.18 0.34 -0.31 -0.55 7.97 7.62 1n95A1 TRP 216 HA 0.02 0.08 0.51 -0.75 4.62 4.48 1n95A1 TRP 216 HB2 -0.03 0.05 -0.01 -0.04 3.23 3.20 1n95A1 TRP 216 HB3 -0.04 -0.02 -0.02 -0.04 3.23 3.11 1n95A1 TRP 216 HD1 -0.03 0.08 -0.07 -0.04 7.22 7.15 1n95A1 TRP 216 HE1 -0.06 0.09 0.04 -0.04 10.20 10.24 1n95A1 TRP 216 HE3 -0.08 -0.12 -0.05 -0.04 7.59 7.31 1n95A1 TRP 216 HZ2 -0.11 0.03 -0.02 -0.04 7.44 7.29 1n95A1 TRP 216 HZ3 -0.82 -0.03 -0.20 -0.04 7.13 6.04 1n95A1 TRP 216 HH2 -0.80 0.00 -0.07 -0.04 7.19 6.27 1n95A1 ASP 217 H 0.15 0.18 -0.09 -0.55 8.40 8.09 1n95A1 ASP 217 HA 0.10 0.07 0.26 -0.75 4.63 4.31 1n95A1 ASP 217 HB2 0.05 -0.00 0.06 -0.04 2.71 2.77 1n95A1 ASP 217 HB3 0.04 0.03 0.02 -0.04 2.70 2.74 1n95A1 ASN 218 H 0.04 0.17 -0.19 -0.55 8.53 8.01 1n95A1 ASN 218 HA 0.04 0.26 1.08 -0.75 4.76 5.39 1n95A1 ASN 218 HB2 0.00 0.04 0.00 -0.04 2.88 2.88 1n95A1 ASN 218 HB3 0.02 -0.01 0.14 -0.04 2.79 2.90 1n95A1 ASN 218 HD21 0.01 0.03 -0.08 -0.04 7.03 6.95 1n95A1 ASN 218 HD22 0.02 -0.01 -0.02 -0.04 7.74 7.68 1n95A1 GLU 219 H 0.11 0.49 -0.16 -0.55 8.60 8.49 1n95A1 GLU 219 HA 0.14 0.09 0.47 -0.75 4.29 4.24 1n95A1 GLU 219 HB2 0.10 0.08 0.07 -0.04 2.09 2.30 1n95A1 GLU 219 HB3 0.21 0.11 0.08 -0.04 1.99 2.35 1n95A1 GLU 219 HG2 0.28 0.06 -0.05 -0.04 2.34 2.58 1n95A1 GLU 219 HG3 0.27 -0.05 -0.15 -0.04 2.34 2.37 1n95A1 LEU 220 H 0.09 0.27 -0.13 -0.55 8.37 8.07 1n95A1 LEU 220 HA 0.05 0.09 0.43 -0.75 4.35 4.16 1n95A1 LEU 220 HB2 0.03 0.04 0.05 -0.04 1.64 1.72 1n95A1 LEU 220 HB3 0.01 0.06 0.01 -0.04 1.64 1.67 1n95A1 LEU 220 HG -0.08 -0.01 -0.11 -0.04 1.64 1.41 1n95A1 LEU 220 HD13 -0.06 -0.01 0.07 -0.04 0.93 0.89 1n95A1 LEU 220 HD23 -0.07 0.02 -0.03 -0.04 0.89 0.77 1n95A1 GLN 221 H 0.06 0.15 -0.40 -0.55 8.47 7.72 1n95A1 GLN 221 HA -0.01 0.08 0.36 -0.75 4.36 4.04 1n95A1 GLN 221 HB2 0.05 0.19 0.08 -0.04 2.15 2.42 1n95A1 GLN 221 HB3 0.03 0.02 -0.01 -0.04 2.02 2.02 1n95A1 GLN 221 HG2 0.01 0.03 0.01 -0.04 2.40 2.41 1n95A1 GLN 221 HG3 -0.00 -0.02 -0.01 -0.04 2.39 2.32 1n95A1 GLN 221 HE21 0.02 0.08 0.02 -0.04 6.97 7.05 1n95A1 GLN 221 HE22 0.01 -0.01 0.01 -0.04 7.69 7.66 1n95A1 TYR 222 H 0.18 0.21 -0.40 -0.55 8.29 7.73 1n95A1 TYR 222 HA 0.01 0.08 0.46 -0.75 4.56 4.35 1n95A1 TYR 222 HB2 0.02 0.06 0.10 -0.04 3.06 3.20 1n95A1 TYR 222 HB3 0.06 0.16 0.17 -0.04 2.98 3.33 1n95A1 TYR 222 HD2 0.08 0.01 -0.03 -0.04 7.15 7.17 1n95A1 TYR 222 HE2 -0.12 0.01 -0.06 -0.04 6.85 6.65 1n95A1 VAL 223 H 0.10 0.53 -0.09 -0.55 8.24 8.23 1n95A1 VAL 223 HA -0.13 0.00 0.38 -0.75 4.13 3.62 1n95A1 VAL 223 HB -0.04 0.11 0.17 -0.04 2.12 2.31 1n95A1 VAL 223 HG13 -0.24 -0.01 -0.17 -0.04 0.97 0.51 1n95A1 VAL 223 HG23 0.10 0.03 -0.08 -0.04 0.95 0.95 1n95A1 ASP 224 H -0.10 0.48 -0.31 -0.55 8.40 7.92 1n95A1 ASP 224 HA -0.22 0.02 0.30 -0.75 4.63 3.97 1n95A1 ASP 224 HB2 -0.09 0.10 0.10 -0.04 2.71 2.78 1n95A1 ASP 224 HB3 -0.11 -0.01 -0.05 -0.04 2.70 2.49 1n95A1 GLN 225 H -0.09 0.31 -0.45 -0.55 8.47 7.69 1n95A1 GLN 225 HA -0.06 0.03 0.40 -0.75 4.36 3.98 1n95A1 GLN 225 HB2 -0.01 0.07 0.16 -0.04 2.15 2.33 1n95A1 GLN 225 HB3 -0.13 0.18 0.24 -0.04 2.02 2.28 1n95A1 GLN 225 HG2 -0.05 -0.02 -0.21 -0.04 2.40 2.08 1n95A1 GLN 225 HG3 -0.01 -0.02 0.01 -0.04 2.39 2.33 1n95A1 GLN 225 HE21 0.10 -0.01 -0.03 -0.04 6.97 6.98 1n95A1 GLN 225 HE22 0.02 0.00 -0.05 -0.04 7.69 7.62 1n95A1 LEU 226 H -0.27 0.60 -0.00 -0.55 8.37 8.15 1n95A1 LEU 226 HA -0.12 0.04 0.46 -0.75 4.35 3.98 1n95A1 LEU 226 HB2 -0.21 0.07 0.11 -0.04 1.64 1.57 1n95A1 LEU 226 HB3 -0.08 -0.06 0.06 -0.04 1.64 1.52 1n95A1 LEU 226 HG -0.86 0.12 0.02 -0.04 1.64 0.87 1n95A1 LEU 226 HD13 0.06 -0.02 -0.01 -0.04 0.93 0.92 1n95A1 LEU 226 HD23 -0.18 -0.01 -0.03 -0.04 0.89 0.63 1n95A1 LEU 227 H -0.20 0.58 -0.33 -0.55 8.37 7.87 1n95A1 LEU 227 HA -0.21 0.03 0.32 -0.75 4.35 3.73 1n95A1 LEU 227 HB2 -0.28 0.11 0.05 -0.04 1.64 1.49 1n95A1 LEU 227 HB3 -0.26 -0.03 -0.04 -0.04 1.64 1.26 1n95A1 LEU 227 HG -0.53 -0.00 -0.11 -0.04 1.64 0.95 1n95A1 LEU 227 HD13 -0.98 -0.02 -0.16 -0.04 0.93 -0.27 1n95A1 LEU 227 HD23 -0.93 -0.01 -0.04 -0.04 0.89 -0.14 1n95A1 LYS 228 H -0.09 0.39 -0.52 -0.55 8.42 7.64 1n95A1 LYS 228 HA -0.02 0.03 0.51 -0.75 4.32 4.09 1n95A1 LYS 228 HB2 -0.04 0.14 0.19 -0.04 1.87 2.12 1n95A1 LYS 228 HB3 -0.03 0.03 0.03 -0.04 1.79 1.78 1n95A1 LYS 228 HG2 -0.01 -0.02 0.08 -0.04 1.46 1.47 1n95A1 LYS 228 HG3 -0.01 -0.03 0.02 -0.04 1.46 1.39 1n95A1 LYS 228 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 1n95A1 LYS 228 HD3 -0.01 0.01 -0.06 -0.04 1.68 1.58 1n95A1 LYS 228 HE2 0.00 -0.00 0.01 -0.04 2.99 2.96 1n95A1 LYS 228 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 1n95A1 GLU 229 H -0.05 0.23 -0.20 -0.55 8.60 8.03 1n95A1 GLU 229 HA -0.01 0.06 0.53 -0.75 4.29 4.13 1n95A1 GLU 229 HB2 -0.03 0.07 0.18 -0.04 2.09 2.27 1n95A1 GLU 229 HB3 -0.01 -0.05 0.05 -0.04 1.99 1.94 1n95A1 GLU 229 HG2 -0.01 -0.02 0.02 -0.04 2.34 2.28 1n95A1 GLU 229 HG3 -0.03 0.14 0.03 -0.04 2.34 2.44 1n95A1 ASP 230 H -0.03 0.51 -0.22 -0.55 8.40 8.11 1n95A1 ASP 230 HA 0.02 0.12 0.61 -0.75 4.63 4.63 1n95A1 ASP 230 HB2 0.02 0.12 -0.18 -0.04 2.71 2.63 1n95A1 ASP 230 HB3 0.02 -0.05 0.14 -0.04 2.70 2.77 1n95A1 VAL 231 H 0.04 0.27 0.02 -0.55 8.24 8.02 1n95A1 VAL 231 HA 0.01 0.13 0.45 -0.75 4.13 3.97 1n95A1 VAL 231 HB 0.05 0.18 0.15 -0.04 2.12 2.46 1n95A1 VAL 231 HG13 0.09 -0.01 -0.07 -0.04 0.97 0.94 1n95A1 VAL 231 HG23 0.22 -0.02 0.09 -0.04 0.95 1.21 1n95A1 ARG 232 H 0.09 0.07 -0.63 -0.55 8.46 7.44 1n95A1 ARG 232 HA 0.19 0.10 0.70 -0.75 4.34 4.58 1n95A1 ARG 232 HB2 0.08 0.05 0.00 -0.04 1.90 1.99 1n95A1 ARG 232 HB3 0.08 -0.05 0.19 -0.04 1.80 1.97 1n95A1 ARG 232 HG2 0.09 -0.03 -0.00 -0.04 1.67 1.68 1n95A1 ARG 232 HG3 0.08 0.01 -0.04 -0.04 1.67 1.68 1n95A1 ARG 232 HD2 0.06 0.04 0.02 -0.04 3.22 3.29 1n95A1 ARG 232 HD3 0.07 -0.03 0.04 -0.04 3.22 3.26 1n95A1 ASN 233 H 0.09 0.65 -0.31 -0.55 8.53 8.41 1n95A1 ASN 233 HA 0.07 0.09 0.64 -0.75 4.76 4.80 1n95A1 ASN 233 HB2 0.03 0.13 0.14 -0.04 2.88 3.14 1n95A1 ASN 233 HB3 -0.05 0.01 0.21 -0.04 2.79 2.92 1n95A1 ASN 233 HD21 0.18 0.37 0.01 -0.04 7.03 7.54 1n95A1 ASN 233 HD22 0.07 0.07 0.04 -0.04 7.74 7.87 1n95A1 ASN 234 H 0.10 0.40 0.20 -0.55 8.53 8.68 1n95A1 ASN 234 HA 0.26 0.02 0.33 -0.75 4.76 4.62 1n95A1 ASN 234 HB2 0.06 0.09 0.15 -0.04 2.88 3.14 1n95A1 ASN 234 HB3 0.03 0.03 0.02 -0.04 2.79 2.83 1n95A1 ASN 234 HD21 0.01 0.04 -0.04 -0.04 7.03 7.01 1n95A1 ASN 234 HD22 0.01 0.02 -0.09 -0.04 7.74 7.64 1n95A1 SER 235 H -0.09 0.13 -0.36 -0.55 8.46 7.59 1n95A1 SER 235 HA -0.40 0.09 0.44 -0.75 4.49 3.87 1n95A1 SER 235 HB2 -0.28 0.11 0.07 -0.04 3.95 3.82 1n95A1 SER 235 HB3 -1.47 0.03 0.01 -0.04 3.93 2.45 1n95A1 VAL 236 H -0.26 0.39 -0.17 -0.55 8.24 7.65 1n95A1 VAL 236 HA -0.59 0.06 0.55 -0.75 4.13 3.40 1n95A1 VAL 236 HB -0.33 0.16 0.05 -0.04 2.12 1.97 1n95A1 VAL 236 HG13 -0.29 -0.01 -0.04 -0.04 0.97 0.59 1n95A1 VAL 236 HG23 -0.06 -0.01 -0.01 -0.04 0.95 0.83 1n95A1 TRP 237 H 0.00 0.33 -0.12 -0.55 7.97 7.63 1n95A1 TRP 237 HA -0.18 0.08 0.35 -0.75 4.62 4.11 1n95A1 TRP 237 HB2 -0.07 0.01 0.05 -0.04 3.23 3.18 1n95A1 TRP 237 HB3 -0.02 0.02 -0.11 -0.04 3.23 3.08 1n95A1 TRP 237 HD1 -0.07 -0.08 -0.44 -0.04 7.22 6.59 1n95A1 TRP 237 HE1 -0.07 0.67 0.09 -0.04 10.20 10.85 1n95A1 TRP 237 HE3 -1.00 -0.03 -0.05 -0.04 7.59 6.47 1n95A1 TRP 237 HZ2 -0.15 0.06 -0.00 -0.04 7.44 7.31 1n95A1 TRP 237 HZ3 -0.52 0.01 -0.07 -0.04 7.13 6.51 1n95A1 TRP 237 HH2 -0.25 0.04 -0.05 -0.04 7.19 6.89 1n95A1 ASN 238 H 0.01 0.49 -0.31 -0.55 8.53 8.18 1n95A1 ASN 238 HA 0.15 0.06 0.39 -0.75 4.76 4.60 1n95A1 ASN 238 HB2 -0.03 0.04 0.09 -0.04 2.88 2.94 1n95A1 ASN 238 HB3 -0.20 0.11 0.11 -0.04 2.79 2.77 1n95A1 ASN 238 HD21 -0.10 -0.01 -0.11 -0.04 7.03 6.78 1n95A1 ASN 238 HD22 -0.22 0.06 -0.16 -0.04 7.74 7.37 1n95A1 GLN 239 H -0.28 0.38 -0.31 -0.55 8.47 7.72 1n95A1 GLN 239 HA 0.05 0.01 0.36 -0.75 4.36 4.02 1n95A1 GLN 239 HB2 -0.72 0.14 0.16 -0.04 2.15 1.68 1n95A1 GLN 239 HB3 -0.26 0.08 0.14 -0.04 2.02 1.94 1n95A1 GLN 239 HG2 0.40 -0.00 -0.04 -0.04 2.40 2.72 1n95A1 GLN 239 HG3 0.25 -0.06 -0.11 -0.04 2.39 2.42 1n95A1 GLN 239 HE21 0.22 0.00 -0.11 -0.04 6.97 7.05 1n95A1 GLN 239 HE22 0.41 -0.01 -0.07 -0.04 7.69 7.98 1n95A1 ARG 240 H -0.01 0.58 -0.32 -0.55 8.46 8.15 1n95A1 ARG 240 HA 0.06 -0.03 0.42 -0.75 4.34 4.04 1n95A1 ARG 240 HB2 -0.20 0.03 0.06 -0.04 1.90 1.75 1n95A1 ARG 240 HB3 -0.03 0.22 0.11 -0.04 1.80 2.06 1n95A1 ARG 240 HG2 0.13 -0.02 -0.21 -0.04 1.67 1.53 1n95A1 ARG 240 HG3 -0.09 -0.06 0.02 -0.04 1.67 1.50 1n95A1 ARG 240 HD2 -0.53 0.01 -0.08 -0.04 3.22 2.58 1n95A1 ARG 240 HD3 -0.48 0.01 -0.08 -0.04 3.22 2.63 1n95A1 HIS 241 H 0.37 0.40 -0.38 -0.55 8.41 8.25 1n95A1 HIS 241 HA 0.50 0.02 0.45 -0.75 4.63 4.84 1n95A1 HIS 241 HB2 0.44 0.05 0.08 -0.04 3.26 3.79 1n95A1 HIS 241 HB3 0.25 0.14 0.10 -0.04 3.20 3.65 1n95A1 HIS 241 HD2 -0.14 -0.00 -0.08 -0.04 6.97 6.70 1n95A1 HIS 241 HE1 0.09 0.02 -0.06 -0.04 7.75 7.75 1n95A1 PHE 242 H 0.44 0.51 -0.09 -0.55 8.34 8.65 1n95A1 PHE 242 HA 0.26 0.03 0.29 -0.75 4.62 4.44 1n95A1 PHE 242 HB2 0.14 0.00 0.05 -0.04 3.15 3.30 1n95A1 PHE 242 HB3 0.17 0.09 0.17 -0.04 3.06 3.44 1n95A1 PHE 242 HD2 0.22 0.01 -0.07 -0.04 7.28 7.40 1n95A1 PHE 242 HE2 0.05 -0.02 -0.06 -0.04 7.38 7.32 1n95A1 PHE 242 HZ 0.03 0.12 0.04 -0.04 7.32 7.46 1n95A1 VAL 243 H 0.36 0.61 -0.21 -0.55 8.24 8.45 1n95A1 VAL 243 HA 0.21 0.06 0.39 -0.75 4.13 4.04 1n95A1 VAL 243 HB 0.16 0.05 0.12 -0.04 2.12 2.41 1n95A1 VAL 243 HG13 0.16 -0.04 -0.17 -0.04 0.97 0.89 1n95A1 VAL 243 HG23 0.42 0.05 -0.04 -0.04 0.95 1.34 1n95A1 ILE 244 H 0.03 0.61 -0.04 -0.55 8.25 8.30 1n95A1 ILE 244 HA -0.19 -0.04 0.44 -0.75 4.18 3.63 1n95A1 ILE 244 HB -0.27 0.10 0.13 -0.04 1.89 1.82 1n95A1 ILE 244 HG12 -0.16 -0.07 0.04 -0.04 1.49 1.26 1n95A1 ILE 244 HG13 -0.05 0.00 0.12 -0.04 1.21 1.24 1n95A1 ILE 244 HG23 -0.79 -0.04 -0.21 -0.04 0.93 -0.15 1n95A1 ILE 244 HD13 0.02 0.01 -0.04 -0.04 0.88 0.83 1n95A1 SER 245 H -0.06 0.66 -0.14 -0.55 8.46 8.38 1n95A1 SER 245 HA -0.13 -0.14 0.43 -0.75 4.49 3.89 1n95A1 SER 245 HB2 0.12 -0.07 0.10 -0.04 3.95 4.05 1n95A1 SER 245 HB3 0.05 0.01 0.11 -0.04 3.93 4.06 1n95A1 ASN 246 H -0.31 0.31 -0.65 -0.55 8.53 7.33 1n95A1 ASN 246 HA -0.34 0.16 0.88 -0.75 4.76 4.70 1n95A1 ASN 246 HB2 -0.85 0.19 0.12 -0.04 2.88 2.30 1n95A1 ASN 246 HB3 -1.38 -0.08 0.06 -0.04 2.79 1.36 1n95A1 ASN 246 HD21 -0.04 -0.11 -0.05 -0.04 7.03 6.79 1n95A1 ASN 246 HD22 -0.39 0.51 0.07 -0.04 7.74 7.89 1n95A1 THR 247 H -0.39 0.25 -0.06 -0.55 8.28 7.53 1n95A1 THR 247 HA -0.52 0.20 0.99 -0.75 4.39 4.31 1n95A1 THR 247 HB -0.23 -0.05 0.03 -0.04 4.32 4.03 1n95A1 THR 247 HG23 -0.45 0.01 -0.08 -0.04 1.22 0.66 1n95A1 THR 248 H -0.24 0.14 0.29 -0.55 8.28 7.92 1n95A1 THR 248 HA -0.15 0.23 0.99 -0.75 4.39 4.70 1n95A1 THR 248 HB -0.12 -0.07 0.10 -0.04 4.32 4.18 1n95A1 THR 248 HG23 -0.13 -0.01 -0.01 -0.04 1.22 1.02 1n95A1 GLY 249 H -0.27 0.57 0.17 -0.55 8.43 8.34 1n95A1 GLY 249 HA2 -0.15 0.07 0.31 -0.51 4.01 3.73 1n95A1 GLY 249 HA3 -0.10 0.14 0.66 -0.51 4.01 4.20 1n95A1 TYR 250 H 0.12 0.22 0.11 -0.55 8.29 8.19 1n95A1 TYR 250 HA -0.05 0.15 0.70 -0.75 4.56 4.60 1n95A1 TYR 250 HB2 -0.06 0.07 0.06 -0.04 3.06 3.10 1n95A1 TYR 250 HB3 -0.05 0.07 0.14 -0.04 2.98 3.09 1n95A1 TYR 250 HD2 -0.11 0.01 -0.04 -0.04 7.15 6.96 1n95A1 TYR 250 HE2 -0.32 0.02 -0.05 -0.04 6.85 6.46 1n95A1 SER 251 H 0.02 0.10 -0.13 -0.55 8.46 7.89 1n95A1 SER 251 HA 0.06 0.19 0.51 -0.75 4.49 4.50 1n95A1 SER 251 HB2 0.01 -0.01 -0.05 -0.04 3.95 3.87 1n95A1 SER 251 HB3 0.03 0.05 0.09 -0.04 3.93 4.06 1n95A1 ASP 252 H -0.02 0.16 -0.27 -0.55 8.40 7.71 1n95A1 ASP 252 HA -0.00 0.07 0.47 -0.75 4.63 4.41 1n95A1 ASP 252 HB2 -0.04 0.17 0.07 -0.04 2.71 2.87 1n95A1 ASP 252 HB3 -0.05 -0.03 0.10 -0.04 2.70 2.68 1n95A1 ARG 253 H 0.02 0.23 0.25 -0.55 8.46 8.41 1n95A1 ARG 253 HA 0.04 0.14 0.31 -0.75 4.34 4.08 1n95A1 ARG 253 HB2 0.02 -0.05 0.17 -0.04 1.90 2.00 1n95A1 ARG 253 HB3 0.03 0.01 -0.06 -0.04 1.80 1.74 1n95A1 ARG 253 HG2 0.06 0.02 0.08 -0.04 1.67 1.78 1n95A1 ARG 253 HG3 0.04 0.10 0.13 -0.04 1.67 1.91 1n95A1 ARG 253 HD2 0.02 -0.01 0.06 -0.04 3.22 3.25 1n95A1 ARG 253 HD3 0.03 -0.02 0.02 -0.04 3.22 3.21 1n95A1 ALA 254 H 0.00 0.08 -0.25 -0.55 8.40 7.69 1n95A1 ALA 254 HA 0.01 0.10 0.42 -0.75 4.34 4.11 1n95A1 ALA 254 HB3 -0.01 0.02 0.02 -0.04 1.41 1.40 1n95A1 VAL 255 H -0.02 0.12 -0.22 -0.55 8.24 7.57 1n95A1 VAL 255 HA -0.03 0.03 0.44 -0.75 4.13 3.82 1n95A1 VAL 255 HB -0.06 0.14 0.10 -0.04 2.12 2.26 1n95A1 VAL 255 HG13 -0.17 0.03 -0.09 -0.04 0.97 0.69 1n95A1 VAL 255 HG23 -0.07 -0.02 0.02 -0.04 0.95 0.83 1n95A1 LEU 256 H 0.03 0.74 -0.12 -0.55 8.37 8.48 1n95A1 LEU 256 HA 0.14 0.01 0.35 -0.75 4.35 4.09 1n95A1 LEU 256 HB2 0.08 0.28 -0.06 -0.04 1.64 1.89 1n95A1 LEU 256 HB3 0.04 -0.02 0.03 -0.04 1.64 1.64 1n95A1 LEU 256 HG -0.06 -0.08 -0.19 -0.04 1.64 1.27 1n95A1 LEU 256 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 1n95A1 LEU 256 HD23 0.09 0.03 -0.03 -0.04 0.89 0.94 1n95A1 GLU 257 H 0.02 0.65 -0.20 -0.55 8.60 8.52 1n95A1 GLU 257 HA -0.00 -0.02 0.35 -0.75 4.29 3.86 1n95A1 GLU 257 HB2 0.01 -0.03 0.09 -0.04 2.09 2.13 1n95A1 GLU 257 HB3 0.01 0.13 0.20 -0.04 1.99 2.29 1n95A1 GLU 257 HG2 0.01 -0.03 -0.04 -0.04 2.34 2.24 1n95A1 GLU 257 HG3 0.01 0.03 -0.44 -0.04 2.34 1.91 1n95A1 ARG 258 H 0.02 0.67 -0.11 -0.55 8.46 8.48 1n95A1 ARG 258 HA 0.03 -0.03 0.40 -0.75 4.34 3.99 1n95A1 ARG 258 HB2 0.00 0.03 0.15 -0.04 1.90 2.04 1n95A1 ARG 258 HB3 0.01 0.11 0.20 -0.04 1.80 2.07 1n95A1 ARG 258 HG2 0.01 -0.03 -0.19 -0.04 1.67 1.42 1n95A1 ARG 258 HG3 -0.00 -0.03 0.02 -0.04 1.67 1.62 1n95A1 ARG 258 HD2 -0.05 -0.03 -0.04 -0.04 3.22 3.06 1n95A1 ARG 258 HD3 -0.03 -0.02 -0.02 -0.04 3.22 3.11 1n95A1 GLU 259 H 0.08 0.67 -0.24 -0.55 8.60 8.56 1n95A1 GLU 259 HA 0.23 -0.02 0.42 -0.75 4.29 4.16 1n95A1 GLU 259 HB2 0.20 0.22 0.19 -0.04 2.09 2.66 1n95A1 GLU 259 HB3 0.37 -0.08 -0.06 -0.04 1.99 2.18 1n95A1 GLU 259 HG2 0.10 0.15 -0.01 -0.04 2.34 2.53 1n95A1 GLU 259 HG3 0.40 -0.04 -0.07 -0.04 2.34 2.59 1n95A1 VAL 260 H 0.06 0.75 0.07 -0.55 8.24 8.58 1n95A1 VAL 260 HA 0.02 -0.02 0.37 -0.75 4.13 3.74 1n95A1 VAL 260 HB -0.04 0.07 0.08 -0.04 2.12 2.18 1n95A1 VAL 260 HG13 -0.11 -0.02 -0.10 -0.04 0.97 0.69 1n95A1 VAL 260 HG23 -0.11 0.04 -0.01 -0.04 0.95 0.83 1n95A1 GLN 261 H 0.04 0.65 -0.31 -0.55 8.47 8.31 1n95A1 GLN 261 HA -0.03 -0.00 0.39 -0.75 4.36 3.97 1n95A1 GLN 261 HB2 0.02 0.23 0.12 -0.04 2.15 2.49 1n95A1 GLN 261 HB3 0.06 0.06 0.11 -0.04 2.02 2.20 1n95A1 GLN 261 HG2 0.01 -0.02 -0.03 -0.04 2.40 2.32 1n95A1 GLN 261 HG3 0.01 -0.02 -0.10 -0.04 2.39 2.23 1n95A1 GLN 261 HE21 -0.01 -0.04 -0.04 -0.04 6.97 6.84 1n95A1 GLN 261 HE22 -0.00 0.03 -0.03 -0.04 7.69 7.64 1n95A1 TYR 262 H 0.19 0.64 -0.01 -0.55 8.29 8.56 1n95A1 TYR 262 HA 0.00 0.01 0.42 -0.75 4.56 4.24 1n95A1 TYR 262 HB2 0.01 0.00 0.14 -0.04 3.06 3.17 1n95A1 TYR 262 HB3 0.07 0.15 0.22 -0.04 2.98 3.38 1n95A1 TYR 262 HD2 0.07 0.02 -0.06 -0.04 7.15 7.15 1n95A1 TYR 262 HE2 -0.26 -0.01 -0.07 -0.04 6.85 6.48 1n95A1 THR 263 H 0.15 0.68 -0.21 -0.55 8.28 8.35 1n95A1 THR 263 HA -0.13 -0.01 0.47 -0.75 4.39 3.97 1n95A1 THR 263 HB 0.00 0.07 0.05 -0.04 4.32 4.40 1n95A1 THR 263 HG23 -0.19 -0.07 0.01 -0.04 1.22 0.93 1n95A1 LEU 264 H -0.13 0.70 -0.12 -0.55 8.37 8.28 1n95A1 LEU 264 HA -0.37 -0.03 0.40 -0.75 4.35 3.59 1n95A1 LEU 264 HB2 -0.13 0.13 0.19 -0.04 1.64 1.78 1n95A1 LEU 264 HB3 -0.18 -0.06 0.02 -0.04 1.64 1.38 1n95A1 LEU 264 HG -0.22 0.06 0.04 -0.04 1.64 1.48 1n95A1 LEU 264 HD13 -0.13 -0.03 -0.08 -0.04 0.93 0.65 1n95A1 LEU 264 HD23 -0.37 -0.02 -0.03 -0.04 0.89 0.43 1n95A1 GLU 265 H -0.17 0.41 -0.49 -0.55 8.60 7.80 1n95A1 GLU 265 HA -0.15 0.06 0.37 -0.75 4.29 3.81 1n95A1 GLU 265 HB2 -0.16 0.12 0.22 -0.04 2.09 2.23 1n95A1 GLU 265 HB3 -0.17 -0.02 -0.03 -0.04 1.99 1.72 1n95A1 GLU 265 HG2 -0.04 -0.05 -0.01 -0.04 2.34 2.20 1n95A1 GLU 265 HG3 -0.07 0.01 0.01 -0.04 2.34 2.24 1n95A1 MET 266 H -0.34 0.52 0.00 -0.55 8.47 8.11 1n95A1 MET 266 HA -0.13 0.02 0.26 -0.75 4.52 3.92 1n95A1 MET 266 HB2 -0.13 0.03 0.04 -0.04 2.15 2.05 1n95A1 MET 266 HB3 0.04 -0.08 0.06 -0.04 2.03 2.01 1n95A1 MET 266 HG2 -0.85 0.24 0.07 -0.04 2.63 2.04 1n95A1 MET 266 HG3 -0.11 -0.07 0.00 -0.04 2.56 2.34 1n95A1 MET 266 HE3 -0.02 -0.00 0.00 -0.04 2.10 2.04 1n95A1 ILE 267 H -0.32 0.31 -0.82 -0.55 8.25 6.88 1n95A1 ILE 267 HA -0.30 0.02 0.38 -0.75 4.18 3.52 1n95A1 ILE 267 HB -0.53 0.15 0.11 -0.04 1.89 1.57 1n95A1 ILE 267 HG12 -1.33 -0.09 -0.16 -0.04 1.49 -0.13 1n95A1 ILE 267 HG13 -0.71 0.19 -0.12 -0.04 1.21 0.53 1n95A1 ILE 267 HG23 -0.45 -0.01 -0.15 -0.04 0.93 0.27 1n95A1 ILE 267 HD13 -1.74 -0.02 -0.16 -0.04 0.88 -1.08 1n95A1 LYS 268 H -0.28 0.67 -0.03 -0.55 8.42 8.22 1n95A1 LYS 268 HA -0.58 0.03 0.56 -0.75 4.32 3.59 1n95A1 LYS 268 HB2 -0.27 0.03 0.25 -0.04 1.87 1.83 1n95A1 LYS 268 HB3 -0.66 -0.06 0.17 -0.04 1.79 1.20 1n95A1 LYS 268 HG2 -0.40 -0.06 0.01 -0.04 1.46 0.97 1n95A1 LYS 268 HG3 -0.30 0.19 0.14 -0.04 1.46 1.44 1n95A1 LYS 268 HD2 -0.18 -0.01 -0.06 -0.04 1.69 1.41 1n95A1 LYS 268 HD3 -0.18 -0.04 -0.00 -0.04 1.68 1.41 1n95A1 LYS 268 HE2 -0.12 0.01 -0.04 -0.04 2.99 2.79 1n95A1 LYS 268 HE3 -0.18 -0.02 -0.03 -0.04 2.99 2.72 1n95A1 LEU 269 H -0.04 0.30 -0.80 -0.55 8.37 7.29 1n95A1 LEU 269 HA 0.03 0.04 0.51 -0.75 4.35 4.18 1n95A1 LEU 269 HB2 -0.07 0.27 -0.30 -0.04 1.64 1.50 1n95A1 LEU 269 HB3 -0.04 -0.00 -0.07 -0.04 1.64 1.49 1n95A1 LEU 269 HG -0.02 -0.02 -0.03 -0.04 1.64 1.53 1n95A1 LEU 269 HD13 -0.00 -0.03 -0.08 -0.04 0.93 0.78 1n95A1 LEU 269 HD23 0.02 -0.01 0.05 -0.04 0.89 0.91 1n95A1 VAL 270 H -0.00 0.45 -0.04 -0.55 8.24 8.10 1n95A1 VAL 270 HA 0.10 0.14 0.76 -0.75 4.13 4.38 1n95A1 VAL 270 HB 0.05 0.05 0.25 -0.04 2.12 2.42 1n95A1 VAL 270 HG13 0.10 -0.06 0.08 -0.04 0.97 1.05 1n95A1 VAL 270 HG23 0.05 0.01 -0.14 -0.04 0.95 0.82 1n95A1 PRO 271 HA 0.24 0.08 0.45 -0.51 4.44 4.70 1n95A1 PRO 271 HB2 0.08 0.00 -0.19 -0.04 2.28 2.14 1n95A1 PRO 271 HB3 0.25 0.11 0.16 -0.04 2.02 2.50 1n95A1 PRO 271 HG2 0.27 -0.05 -0.02 -0.04 2.03 2.19 1n95A1 PRO 271 HG3 0.26 0.10 0.04 -0.04 2.03 2.39 1n95A1 PRO 271 HD2 0.16 0.18 -0.20 -0.04 3.68 3.79 1n95A1 PRO 271 HD3 0.19 0.12 0.03 -0.04 3.65 3.95 1n95A1 HIS 272 H 0.29 0.08 -0.51 -0.55 8.41 7.73 1n95A1 HIS 272 HA 0.44 0.15 0.83 -0.75 4.63 5.30 1n95A1 HIS 272 HB2 0.14 0.02 0.02 -0.04 3.26 3.40 1n95A1 HIS 272 HB3 0.20 -0.05 0.15 -0.04 3.20 3.46 1n95A1 HIS 272 HD2 0.04 -0.07 0.09 -0.04 6.97 6.98 1n95A1 HIS 272 HE1 0.04 0.13 0.01 -0.04 7.75 7.89 1n95A1 ASN 273 H 0.17 0.83 0.01 -0.55 8.53 8.99 1n95A1 ASN 273 HA 0.06 0.00 0.65 -0.75 4.76 4.73 1n95A1 ASN 273 HB2 0.08 0.01 0.13 -0.04 2.88 3.05 1n95A1 ASN 273 HB3 0.03 0.25 0.24 -0.04 2.79 3.27 1n95A1 ASN 273 HD21 0.22 0.27 -0.04 -0.04 7.03 7.43 1n95A1 ASN 273 HD22 0.07 0.14 -0.04 -0.04 7.74 7.88 1n95A1 GLU 274 H -0.09 0.21 0.20 -0.55 8.60 8.37 1n95A1 GLU 274 HA -0.46 0.14 0.39 -0.75 4.29 3.60 1n95A1 GLU 274 HB2 -0.31 0.11 0.12 -0.04 2.09 1.97 1n95A1 GLU 274 HB3 -0.11 -0.02 0.12 -0.04 1.99 1.94 1n95A1 GLU 274 HG2 -0.13 -0.07 -0.16 -0.04 2.34 1.94 1n95A1 GLU 274 HG3 -0.36 0.01 0.03 -0.04 2.34 1.99 1n95A1 SER 275 H -0.13 0.13 -0.09 -0.55 8.46 7.82 1n95A1 SER 275 HA -0.22 0.06 0.34 -0.75 4.49 3.91 1n95A1 SER 275 HB2 -0.25 0.10 0.03 -0.04 3.95 3.79 1n95A1 SER 275 HB3 -0.52 0.01 -0.09 -0.04 3.93 3.30 1n95A1 ALA 276 H -0.55 0.22 -0.23 -0.55 8.40 7.30 1n95A1 ALA 276 HA -1.69 0.03 0.36 -0.75 4.34 2.29 1n95A1 ALA 276 HB3 -0.52 0.09 -0.05 -0.04 1.41 0.89 1n95A1 TRP 277 H -0.17 0.26 -0.44 -0.55 7.97 7.06 1n95A1 TRP 277 HA -0.11 0.07 0.46 -0.75 4.62 4.29 1n95A1 TRP 277 HB2 -0.30 0.17 0.15 -0.04 3.23 3.20 1n95A1 TRP 277 HB3 -0.03 -0.04 -0.07 -0.04 3.23 3.05 1n95A1 TRP 277 HD1 -0.33 0.21 -0.11 -0.04 7.22 6.95 1n95A1 TRP 277 HE1 -0.03 0.32 0.07 -0.04 10.20 10.51 1n95A1 TRP 277 HE3 0.22 -0.06 -0.01 -0.04 7.59 7.70 1n95A1 TRP 277 HZ2 -0.06 0.14 -0.01 -0.04 7.44 7.46 1n95A1 TRP 277 HZ3 -0.75 -0.04 -0.04 -0.04 7.13 6.25 1n95A1 TRP 277 HH2 -0.19 0.01 -0.03 -0.04 7.19 6.94 1n95A1 ASN 278 H -0.03 0.54 0.00 -0.55 8.53 8.50 1n95A1 ASN 278 HA 0.06 0.05 0.45 -0.75 4.76 4.56 1n95A1 ASN 278 HB2 -0.06 0.05 0.05 -0.04 2.88 2.87 1n95A1 ASN 278 HB3 -0.02 -0.02 0.05 -0.04 2.79 2.75 1n95A1 ASN 278 HD21 -0.04 -0.03 -0.07 -0.04 7.03 6.85 1n95A1 ASN 278 HD22 -0.04 -0.03 -0.06 -0.04 7.74 7.57 1n95A1 TYR 279 H -0.15 0.39 -0.44 -0.55 8.29 7.54 1n95A1 TYR 279 HA -0.03 0.07 0.48 -0.75 4.56 4.32 1n95A1 TYR 279 HB2 -0.34 0.00 0.00 -0.04 3.06 2.68 1n95A1 TYR 279 HB3 -0.58 0.10 0.13 -0.04 2.98 2.58 1n95A1 TYR 279 HD2 0.18 0.02 -0.12 -0.04 7.15 7.19 1n95A1 TYR 279 HE2 0.35 -0.00 -0.13 -0.04 6.85 7.02 1n95A1 LEU 280 H -0.08 0.65 -0.00 -0.55 8.37 8.40 1n95A1 LEU 280 HA -0.10 0.00 0.29 -0.75 4.35 3.79 1n95A1 LEU 280 HB2 -0.19 0.03 0.06 -0.04 1.64 1.49 1n95A1 LEU 280 HB3 -0.10 0.09 0.13 -0.04 1.64 1.72 1n95A1 LEU 280 HG 0.08 -0.04 -0.37 -0.04 1.64 1.27 1n95A1 LEU 280 HD13 -0.15 -0.00 -0.01 -0.04 0.93 0.72 1n95A1 LEU 280 HD23 -0.56 0.00 -0.10 -0.04 0.89 0.19 1n95A1 LYS 281 H 0.16 0.49 -0.38 -0.55 8.42 8.14 1n95A1 LYS 281 HA 0.14 0.01 0.44 -0.75 4.32 4.16 1n95A1 LYS 281 HB2 0.11 0.02 0.06 -0.04 1.87 2.02 1n95A1 LYS 281 HB3 0.06 0.06 0.08 -0.04 1.79 1.95 1n95A1 LYS 281 HG2 -0.08 0.03 -0.24 -0.04 1.46 1.13 1n95A1 LYS 281 HG3 -0.21 -0.09 -0.01 -0.04 1.46 1.11 1n95A1 LYS 281 HD2 -0.29 -0.02 -0.03 -0.04 1.69 1.32 1n95A1 LYS 281 HD3 -0.11 0.02 -0.05 -0.04 1.68 1.50 1n95A1 LYS 281 HE2 -0.07 -0.00 -0.06 -0.04 2.99 2.82 1n95A1 LYS 281 HE3 -0.05 -0.00 -0.05 -0.04 2.99 2.85 1n95A1 GLY 282 H -0.07 0.34 -0.40 -0.55 8.43 7.76 1n95A1 GLY 282 HA2 -0.08 -0.02 0.36 -0.51 4.01 3.76 1n95A1 GLY 282 HA3 -0.12 0.09 0.33 -0.51 4.01 3.80 1n95A1 ILE 283 H -0.34 0.60 -0.15 -0.55 8.25 7.81 1n95A1 ILE 283 HA -0.45 0.09 0.49 -0.75 4.18 3.57 1n95A1 ILE 283 HB -0.66 -0.04 0.03 -0.04 1.89 1.18 1n95A1 ILE 283 HG12 -0.34 0.10 0.02 -0.04 1.49 1.23 1n95A1 ILE 283 HG13 -0.21 0.05 -0.24 -0.04 1.21 0.77 1n95A1 ILE 283 HG23 -1.08 0.03 -0.07 -0.04 0.93 -0.23 1n95A1 ILE 283 HD13 -0.08 -0.03 -0.15 -0.04 0.88 0.59 1n95A1 LEU 284 H -0.10 0.26 -0.39 -0.55 8.37 7.59 1n95A1 LEU 284 HA -0.03 0.23 0.74 -0.75 4.35 4.53 1n95A1 LEU 284 HB2 0.05 0.07 0.08 -0.04 1.64 1.79 1n95A1 LEU 284 HB3 0.04 -0.06 -0.14 -0.04 1.64 1.44 1n95A1 LEU 284 HG -0.12 0.08 -0.05 -0.04 1.64 1.51 1n95A1 LEU 284 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.77 1n95A1 LEU 284 HD23 -0.56 0.01 -0.12 -0.04 0.89 0.18 1n95A1 GLN 285 H -0.03 0.76 0.08 -0.55 8.47 8.73 1n95A1 GLN 285 HA 0.01 -0.16 0.36 -0.75 4.36 3.82 1n95A1 GLN 285 HB2 -0.05 -0.09 0.13 -0.04 2.15 2.10 1n95A1 GLN 285 HB3 -0.08 0.13 0.16 -0.04 2.02 2.19 1n95A1 GLN 285 HG2 -0.05 0.17 0.02 -0.04 2.40 2.49 1n95A1 GLN 285 HG3 -0.03 -0.04 -0.33 -0.04 2.39 1.95 1n95A1 GLN 285 HE21 -0.04 -0.05 -0.06 -0.04 6.97 6.77 1n95A1 GLN 285 HE22 -0.05 0.04 -0.06 -0.04 7.69 7.59 1n95A1 ASP 286 H -0.01 0.16 -1.18 -0.55 8.40 6.82 1n95A1 ASP 286 HA 0.01 0.14 0.86 -0.75 4.63 4.88 1n95A1 ASP 286 HB2 -0.02 0.09 -0.03 -0.04 2.71 2.71 1n95A1 ASP 286 HB3 -0.00 0.03 0.13 -0.04 2.70 2.82 1n95A1 ARG 287 H 0.04 -0.08 -0.30 -0.55 8.46 7.57 1n95A1 ARG 287 HA 0.03 -0.01 0.27 -0.75 4.34 3.87 1n95A1 ARG 287 HB2 0.09 0.35 0.26 -0.04 1.90 2.56 1n95A1 ARG 287 HB3 0.20 0.06 -0.14 -0.04 1.80 1.87 1n95A1 ARG 287 HG2 0.02 -0.06 0.16 -0.04 1.67 1.75 1n95A1 ARG 287 HG3 0.08 -0.02 0.08 -0.04 1.67 1.77 1n95A1 ARG 287 HD2 0.01 0.01 -0.05 -0.04 3.22 3.15 1n95A1 ARG 287 HD3 -0.09 -0.00 0.03 -0.04 3.22 3.12 1n95A1 GLY 288 H 0.06 0.03 -0.08 -0.55 8.43 7.90 1n95A1 GLY 288 HA2 0.03 -0.02 0.41 -0.51 4.01 3.92 1n95A1 GLY 288 HA3 -0.00 0.23 0.80 -0.51 4.01 4.53 1n95A1 LEU 289 H 0.06 0.19 0.12 -0.55 8.37 8.20 1n95A1 LEU 289 HA 0.32 0.13 0.35 -0.75 4.35 4.40 1n95A1 LEU 289 HB2 0.05 0.03 0.13 -0.04 1.64 1.80 1n95A1 LEU 289 HB3 0.14 -0.01 -0.06 -0.04 1.64 1.67 1n95A1 LEU 289 HG 0.23 -0.00 -0.04 -0.04 1.64 1.79 1n95A1 LEU 289 HD13 0.11 0.01 -0.17 -0.04 0.93 0.84 1n95A1 LEU 289 HD23 -0.25 0.01 -0.10 -0.04 0.89 0.51 1n95A1 SER 290 H 0.05 0.08 -0.23 -0.55 8.46 7.81 1n95A1 SER 290 HA 0.07 0.10 0.32 -0.75 4.49 4.22 1n95A1 SER 290 HB2 0.03 0.03 -0.04 -0.04 3.95 3.93 1n95A1 SER 290 HB3 0.05 -0.07 -0.29 -0.04 3.93 3.58 1n95A1 ARG 291 H -0.13 0.43 -0.77 -0.55 8.46 7.44 1n95A1 ARG 291 HA -0.17 0.11 0.58 -0.75 4.34 4.11 1n95A1 ARG 291 HB2 -0.55 0.22 -0.00 -0.04 1.90 1.53 1n95A1 ARG 291 HB3 -0.40 -0.07 0.14 -0.04 1.80 1.43 1n95A1 ARG 291 HG2 -0.11 -0.04 -0.01 -0.04 1.67 1.46 1n95A1 ARG 291 HG3 -0.11 -0.12 0.01 -0.04 1.67 1.41 1n95A1 ARG 291 HD2 -0.06 -0.04 0.10 -0.04 3.22 3.17 1n95A1 ARG 291 HD3 -0.13 0.17 0.14 -0.04 3.22 3.36 1n95A1 TYR 292 H -0.01 0.27 -0.64 -0.55 8.29 7.35 1n95A1 TYR 292 HA 0.03 0.15 0.77 -0.75 4.56 4.75 1n95A1 TYR 292 HB2 0.05 0.18 0.21 -0.04 3.06 3.46 1n95A1 TYR 292 HB3 0.03 -0.16 0.05 -0.04 2.98 2.86 1n95A1 TYR 292 HD2 0.03 -0.05 -0.00 -0.04 7.15 7.09 1n95A1 TYR 292 HE2 0.02 0.02 -0.13 -0.04 6.85 6.72 1n95A1 PRO 293 HA 0.06 0.09 0.34 -0.51 4.44 4.43 1n95A1 PRO 293 HB2 0.04 0.02 -0.04 -0.04 2.28 2.26 1n95A1 PRO 293 HB3 0.03 0.10 0.05 -0.04 2.02 2.16 1n95A1 PRO 293 HG2 0.06 -0.15 0.11 -0.04 2.03 2.00 1n95A1 PRO 293 HG3 0.03 0.10 0.05 -0.04 2.03 2.17 1n95A1 PRO 293 HD2 0.07 0.16 0.17 -0.04 3.68 4.05 1n95A1 PRO 293 HD3 -0.00 0.26 -0.16 -0.04 3.65 3.71 1n95A1 ASN 294 H 0.08 0.18 -0.08 -0.55 8.53 8.16 1n95A1 ASN 294 HA 0.04 0.05 0.35 -0.75 4.76 4.45 1n95A1 ASN 294 HB2 0.06 0.02 -0.02 -0.04 2.88 2.90 1n95A1 ASN 294 HB3 0.03 0.00 0.01 -0.04 2.79 2.80 1n95A1 ASN 294 HD21 0.03 0.03 0.00 -0.04 7.03 7.05 1n95A1 ASN 294 HD22 0.03 -0.01 0.02 -0.04 7.74 7.74 1n95A1 LEU 295 H 0.11 0.20 -0.57 -0.55 8.37 7.56 1n95A1 LEU 295 HA 0.01 -0.00 0.28 -0.75 4.35 3.88 1n95A1 LEU 295 HB2 0.16 0.07 0.11 -0.04 1.64 1.94 1n95A1 LEU 295 HB3 0.14 -0.02 0.14 -0.04 1.64 1.85 1n95A1 LEU 295 HG 0.06 -0.06 -0.16 -0.04 1.64 1.45 1n95A1 LEU 295 HD13 -0.06 -0.01 -0.04 -0.04 0.93 0.78 1n95A1 LEU 295 HD23 0.31 0.01 -0.00 -0.04 0.89 1.16 1n95A1 LEU 296 H 0.08 0.29 -0.05 -0.55 8.37 8.14 1n95A1 LEU 296 HA 0.03 -0.02 0.30 -0.75 4.35 3.91 1n95A1 LEU 296 HB2 0.07 0.00 0.08 -0.04 1.64 1.74 1n95A1 LEU 296 HB3 0.07 0.10 0.03 -0.04 1.64 1.80 1n95A1 LEU 296 HG 0.08 0.01 -0.18 -0.04 1.64 1.51 1n95A1 LEU 296 HD13 -0.09 -0.02 0.04 -0.04 0.93 0.83 1n95A1 LEU 296 HD23 0.23 0.00 -0.05 -0.04 0.89 1.04 1n95A1 ASN 297 H 0.04 0.25 -0.51 -0.55 8.53 7.76 1n95A1 ASN 297 HA 0.04 0.03 0.47 -0.75 4.76 4.54 1n95A1 ASN 297 HB2 0.03 0.16 0.22 -0.04 2.88 3.25 1n95A1 ASN 297 HB3 0.02 -0.02 0.01 -0.04 2.79 2.76 1n95A1 ASN 297 HD21 0.03 -0.01 -0.05 -0.04 7.03 6.96 1n95A1 ASN 297 HD22 0.03 -0.03 -0.00 -0.04 7.74 7.69 1n95A1 GLN 298 H 0.01 0.48 0.15 -0.55 8.47 8.56 1n95A1 GLN 298 HA 0.00 -0.00 0.34 -0.75 4.36 3.95 1n95A1 GLN 298 HB2 -0.05 0.02 -0.03 -0.04 2.15 2.05 1n95A1 GLN 298 HB3 -0.03 -0.01 0.07 -0.04 2.02 2.00 1n95A1 GLN 298 HG2 0.00 0.36 0.18 -0.04 2.40 2.91 1n95A1 GLN 298 HG3 -0.03 -0.06 -0.10 -0.04 2.39 2.17 1n95A1 GLN 298 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.88 1n95A1 GLN 298 HE22 -0.03 0.02 -0.05 -0.04 7.69 7.59 1n95A1 LEU 299 H -0.01 0.56 -0.34 -0.55 8.37 8.04 1n95A1 LEU 299 HA 0.02 0.03 0.41 -0.75 4.35 4.06 1n95A1 LEU 299 HB2 0.00 0.10 -0.02 -0.04 1.64 1.68 1n95A1 LEU 299 HB3 0.04 -0.05 -0.04 -0.04 1.64 1.54 1n95A1 LEU 299 HG -0.12 0.07 -0.13 -0.04 1.64 1.41 1n95A1 LEU 299 HD13 -0.37 -0.02 -0.10 -0.04 0.93 0.41 1n95A1 LEU 299 HD23 -0.17 -0.01 -0.08 -0.04 0.89 0.59 1n95A1 LEU 300 H 0.02 0.54 -0.10 -0.55 8.37 8.29 1n95A1 LEU 300 HA 0.03 -0.05 0.45 -0.75 4.35 4.02 1n95A1 LEU 300 HB2 0.04 0.41 0.37 -0.04 1.64 2.42 1n95A1 LEU 300 HB3 0.03 -0.05 0.02 -0.04 1.64 1.61 1n95A1 LEU 300 HG 0.05 -0.05 0.04 -0.04 1.64 1.64 1n95A1 LEU 300 HD13 0.04 -0.02 0.03 -0.04 0.93 0.94 1n95A1 LEU 300 HD23 0.08 -0.01 -0.03 -0.04 0.89 0.89 1n95A1 ASP 301 H 0.03 0.45 -0.37 -0.55 8.40 7.96 1n95A1 ASP 301 HA 0.03 0.01 0.43 -0.75 4.63 4.35 1n95A1 ASP 301 HB2 0.02 0.33 0.16 -0.04 2.71 3.19 1n95A1 ASP 301 HB3 0.03 -0.06 0.02 -0.04 2.70 2.65 1n95A1 LEU 302 H 0.06 0.37 -0.28 -0.55 8.37 7.97 1n95A1 LEU 302 HA 0.17 0.02 0.48 -0.75 4.35 4.26 1n95A1 LEU 302 HB2 0.13 0.15 0.06 -0.04 1.64 1.93 1n95A1 LEU 302 HB3 0.21 -0.06 0.06 -0.04 1.64 1.82 1n95A1 LEU 302 HG 0.03 0.21 0.09 -0.04 1.64 1.93 1n95A1 LEU 302 HD13 -0.03 -0.01 -0.02 -0.04 0.93 0.83 1n95A1 LEU 302 HD23 0.10 -0.02 -0.09 -0.04 0.89 0.84 1n95A1 GLN 303 H 0.04 0.37 -0.70 -0.55 8.47 7.64 1n95A1 GLN 303 HA 0.02 -0.06 0.26 -0.75 4.36 3.82 1n95A1 GLN 303 HB2 0.02 0.26 0.12 -0.04 2.15 2.51 1n95A1 GLN 303 HB3 0.01 -0.07 -0.07 -0.04 2.02 1.84 1n95A1 GLN 303 HG2 0.02 0.04 0.08 -0.04 2.40 2.50 1n95A1 GLN 303 HG3 0.02 -0.02 0.07 -0.04 2.39 2.41 1n95A1 GLN 303 HE21 -0.03 -0.07 -0.03 -0.04 6.97 6.80 1n95A1 GLN 303 HE22 0.01 0.02 -0.02 -0.04 7.69 7.66 1n95A1 PRO 304 HA -0.01 0.18 0.92 -0.51 4.44 5.02 1n95A1 PRO 304 HB2 -0.01 0.01 0.03 -0.04 2.28 2.27 1n95A1 PRO 304 HB3 -0.00 -0.01 0.04 -0.04 2.02 2.01 1n95A1 PRO 304 HG2 0.00 0.05 -0.01 -0.04 2.03 2.03 1n95A1 PRO 304 HG3 0.01 0.01 0.03 -0.04 2.03 2.03 1n95A1 PRO 304 HD2 0.03 0.29 -0.05 -0.04 3.68 3.91 1n95A1 PRO 304 HD3 0.02 0.11 0.04 -0.04 3.65 3.79 1n95A1 SER 305 H 0.00 0.18 -0.13 -0.55 8.46 7.97 1n95A1 SER 305 HA -0.16 0.17 0.81 -0.75 4.49 4.55 1n95A1 SER 305 HB2 0.04 0.05 0.09 -0.04 3.95 4.09 1n95A1 SER 305 HB3 -0.32 0.01 0.03 -0.04 3.93 3.60 1n95A1 HIS 306 H 0.05 0.68 0.01 -0.55 8.41 8.61 1n95A1 HIS 306 HA 0.06 0.14 0.60 -0.75 4.63 4.67 1n95A1 HIS 306 HB2 0.07 -0.05 0.10 -0.04 3.26 3.34 1n95A1 HIS 306 HB3 0.08 -0.01 0.19 -0.04 3.20 3.42 1n95A1 HIS 306 HD2 0.04 -0.04 0.03 -0.04 6.97 6.96 1n95A1 HIS 306 HE1 0.01 -0.04 -0.04 -0.04 7.75 7.63 1n95A1 SER 307 H 0.03 0.14 -0.12 -0.55 8.46 7.97 1n95A1 SER 307 HA 0.00 0.06 0.77 -0.75 4.49 4.57 1n95A1 SER 307 HB2 0.01 0.39 0.15 -0.04 3.95 4.45 1n95A1 SER 307 HB3 -0.00 -0.04 0.06 -0.04 3.93 3.90 1n95A1 SER 308 H -0.16 0.21 0.36 -0.55 8.46 8.32 1n95A1 SER 308 HA -0.10 0.22 0.57 -0.75 4.49 4.43 1n95A1 SER 308 HB2 -0.52 -0.01 0.15 -0.04 3.95 3.54 1n95A1 SER 308 HB3 -1.31 0.16 -0.13 -0.04 3.93 2.61 1n95A1 PRO 309 HA -0.26 0.05 0.52 -0.51 4.44 4.24 1n95A1 PRO 309 HB2 -0.20 -0.00 0.07 -0.04 2.28 2.10 1n95A1 PRO 309 HB3 -0.19 0.17 0.06 -0.04 2.02 2.02 1n95A1 PRO 309 HG2 -0.75 -0.00 0.04 -0.04 2.03 1.28 1n95A1 PRO 309 HG3 -0.22 0.16 0.14 -0.04 2.03 2.07 1n95A1 PRO 309 HD2 -0.34 0.12 0.26 -0.04 3.68 3.68 1n95A1 PRO 309 HD3 -0.14 0.22 0.20 -0.04 3.65 3.89 1n95A1 TYR 310 H -0.66 0.05 -0.76 -0.55 8.29 6.37 1n95A1 TYR 310 HA -0.36 0.12 0.53 -0.75 4.56 4.09 1n95A1 TYR 310 HB2 -1.39 0.13 0.00 -0.04 3.06 1.76 1n95A1 TYR 310 HB3 -1.47 0.00 -0.01 -0.04 2.98 1.47 1n95A1 TYR 310 HD2 -0.21 0.13 -0.01 -0.04 7.15 7.02 1n95A1 TYR 310 HE2 0.05 0.05 0.01 -0.04 6.85 6.92 1n95A1 LEU 311 H -0.47 0.29 0.03 -0.55 8.37 7.68 1n95A1 LEU 311 HA -0.57 0.11 0.45 -0.75 4.35 3.58 1n95A1 LEU 311 HB2 -0.13 0.09 0.18 -0.04 1.64 1.74 1n95A1 LEU 311 HB3 -0.15 0.00 0.17 -0.04 1.64 1.63 1n95A1 LEU 311 HG -0.02 -0.06 -0.17 -0.04 1.64 1.34 1n95A1 LEU 311 HD13 0.20 0.06 0.03 -0.04 0.93 1.18 1n95A1 LEU 311 HD23 0.04 0.07 -0.27 -0.04 0.89 0.69 1n95A1 ILE 312 H -0.22 0.28 -0.09 -0.55 8.25 7.67 1n95A1 ILE 312 HA -0.12 0.07 0.37 -0.75 4.18 3.74 1n95A1 ILE 312 HB -0.25 0.08 0.04 -0.04 1.89 1.72 1n95A1 ILE 312 HG12 -0.12 0.03 0.02 -0.04 1.49 1.38 1n95A1 ILE 312 HG13 -0.16 0.06 0.09 -0.04 1.21 1.16 1n95A1 ILE 312 HG23 -0.24 -0.00 -0.06 -0.04 0.93 0.59 1n95A1 ILE 312 HD13 -0.16 0.00 -0.04 -0.04 0.88 0.65 1n95A1 ALA 313 H -0.16 0.32 -0.42 -0.55 8.40 7.59 1n95A1 ALA 313 HA -0.00 0.05 0.44 -0.75 4.34 4.08 1n95A1 ALA 313 HB3 0.25 0.02 0.10 -0.04 1.41 1.74 1n95A1 PHE 314 H -0.02 0.50 -0.34 -0.55 8.34 7.93 1n95A1 PHE 314 HA 0.04 0.04 0.48 -0.75 4.62 4.42 1n95A1 PHE 314 HB2 -0.13 0.19 0.16 -0.04 3.15 3.32 1n95A1 PHE 314 HB3 0.01 0.06 0.09 -0.04 3.06 3.19 1n95A1 PHE 314 HD2 0.30 -0.00 -0.16 -0.04 7.28 7.37 1n95A1 PHE 314 HE2 0.10 -0.02 -0.12 -0.04 7.38 7.30 1n95A1 PHE 314 HZ 0.03 0.04 -0.14 -0.04 7.32 7.22 1n95A1 LEU 315 H 0.03 0.64 -0.09 -0.55 8.37 8.41 1n95A1 LEU 315 HA -0.15 -0.02 0.41 -0.75 4.35 3.83 1n95A1 LEU 315 HB2 -0.12 0.11 0.12 -0.04 1.64 1.71 1n95A1 LEU 315 HB3 -0.41 -0.05 0.02 -0.04 1.64 1.15 1n95A1 LEU 315 HG -0.03 0.36 0.04 -0.04 1.64 1.96 1n95A1 LEU 315 HD13 -0.03 -0.01 -0.10 -0.04 0.93 0.75 1n95A1 LEU 315 HD23 -0.05 -0.03 -0.07 -0.04 0.89 0.70 1n95A1 VAL 316 H -0.05 0.58 -0.23 -0.55 8.24 7.99 1n95A1 VAL 316 HA 0.11 -0.01 0.39 -0.75 4.13 3.87 1n95A1 VAL 316 HB 0.12 0.12 0.05 -0.04 2.12 2.36 1n95A1 VAL 316 HG13 0.15 -0.01 -0.01 -0.04 0.97 1.06 1n95A1 VAL 316 HG23 -0.15 0.16 0.03 -0.04 0.95 0.95 1n95A1 ASP 317 H -0.02 0.29 -0.72 -0.55 8.40 7.39 1n95A1 ASP 317 HA 0.01 0.06 0.57 -0.75 4.63 4.51 1n95A1 ASP 317 HB2 -0.30 0.17 0.22 -0.04 2.71 2.76 1n95A1 ASP 317 HB3 -0.20 -0.10 0.04 -0.04 2.70 2.39 1n95A1 ILE 318 H -0.08 0.48 0.02 -0.55 8.25 8.12 1n95A1 ILE 318 HA 0.02 -0.04 0.41 -0.75 4.18 3.81 1n95A1 ILE 318 HB -0.20 0.06 0.21 -0.04 1.89 1.92 1n95A1 ILE 318 HG12 0.20 -0.06 -0.04 -0.04 1.49 1.55 1n95A1 ILE 318 HG13 0.25 0.19 -0.02 -0.04 1.21 1.59 1n95A1 ILE 318 HG23 0.07 -0.02 -0.22 -0.04 0.93 0.71 1n95A1 ILE 318 HD13 0.15 -0.01 -0.10 -0.04 0.88 0.88 1n95A1 TYR 319 H -0.22 0.65 0.04 -0.55 8.29 8.20 1n95A1 TYR 319 HA 0.03 -0.03 0.26 -0.75 4.56 4.05 1n95A1 TYR 319 HB2 0.02 0.12 0.07 -0.04 3.06 3.22 1n95A1 TYR 319 HB3 0.01 0.01 -0.07 -0.04 2.98 2.89 1n95A1 TYR 319 HD2 0.01 -0.04 -0.07 -0.04 7.15 7.01 1n95A1 TYR 319 HE2 0.01 -0.01 -0.10 -0.04 6.85 6.71 1n95A1 GLU 320 H 0.11 0.36 -0.56 -0.55 8.60 7.95 1n95A1 GLU 320 HA 0.06 0.07 0.39 -0.75 4.29 4.06 1n95A1 GLU 320 HB2 0.04 0.16 0.15 -0.04 2.09 2.39 1n95A1 GLU 320 HB3 0.03 -0.06 0.01 -0.04 1.99 1.93 1n95A1 GLU 320 HG2 0.05 -0.05 0.05 -0.04 2.34 2.35 1n95A1 GLU 320 HG3 0.09 0.21 0.15 -0.04 2.34 2.75 1n95A1 ASP 321 H 0.05 0.55 -0.13 -0.55 8.40 8.32 1n95A1 ASP 321 HA 0.03 0.06 0.70 -0.75 4.63 4.66 1n95A1 ASP 321 HB2 0.02 0.09 0.20 -0.04 2.71 2.98 1n95A1 ASP 321 HB3 0.04 0.04 0.14 -0.04 2.70 2.88 1n95A1 MET 322 H 0.09 0.48 -0.18 -0.55 8.47 8.31 1n95A1 MET 322 HA 0.04 0.10 0.46 -0.75 4.52 4.37 1n95A1 MET 322 HB2 0.13 0.09 -0.02 -0.04 2.15 2.31 1n95A1 MET 322 HB3 0.07 -0.03 0.01 -0.04 2.03 2.04 1n95A1 MET 322 HG2 0.07 0.02 -0.07 -0.04 2.63 2.61 1n95A1 MET 322 HG3 0.11 0.03 -0.23 -0.04 2.56 2.44 1n95A1 MET 322 HE3 0.34 -0.01 -0.08 -0.04 2.10 2.31 1n95A1 LEU 323 H 0.05 0.17 -0.65 -0.55 8.37 7.39 1n95A1 LEU 323 HA 0.01 0.03 0.73 -0.75 4.35 4.38 1n95A1 LEU 323 HB2 0.04 0.16 0.17 -0.04 1.64 1.96 1n95A1 LEU 323 HB3 0.01 0.13 -0.02 -0.04 1.64 1.73 1n95A1 LEU 323 HG -0.00 -0.02 0.02 -0.04 1.64 1.60 1n95A1 LEU 323 HD13 0.00 -0.00 -0.12 -0.04 0.93 0.77 1n95A1 LEU 323 HD23 0.01 0.01 -0.10 -0.04 0.89 0.77 1n95A1 GLU 324 H 0.02 0.42 0.17 -0.55 8.60 8.67 1n95A1 GLU 324 HA 0.01 0.07 0.42 -0.75 4.29 4.04 1n95A1 GLU 324 HB2 0.01 -0.01 0.16 -0.04 2.09 2.22 1n95A1 GLU 324 HB3 0.01 -0.03 0.05 -0.04 1.99 1.97 1n95A1 GLU 324 HG2 0.01 -0.01 0.08 -0.04 2.34 2.37 1n95A1 GLU 324 HG3 0.02 0.36 0.16 -0.04 2.34 2.84 1n95A1 ASN 325 H 0.01 0.28 -0.43 -0.55 8.53 7.85 1n95A1 ASN 325 HA 0.00 0.10 0.60 -0.75 4.76 4.71 1n95A1 ASN 325 HB2 0.01 0.10 0.02 -0.04 2.88 2.97 1n95A1 ASN 325 HB3 -0.00 -0.00 0.09 -0.04 2.79 2.83 1n95A1 ASN 325 HD21 -0.01 -0.04 -0.03 -0.04 7.03 6.91 1n95A1 ASN 325 HD22 -0.01 -0.00 -0.06 -0.04 7.74 7.63 1n95A1 GLN 326 H 0.01 0.27 -0.76 -0.55 8.47 7.44 1n95A1 GLN 326 HA 0.00 -0.02 0.41 -0.75 4.36 4.00 1n95A1 GLN 326 HB2 -0.00 0.11 -0.34 -0.04 2.15 1.88 1n95A1 GLN 326 HB3 -0.00 -0.11 -0.03 -0.04 2.02 1.84 1n95A1 GLN 326 HG2 -0.00 -0.06 -0.05 -0.04 2.40 2.25 1n95A1 GLN 326 HG3 -0.00 -0.09 0.02 -0.04 2.39 2.27 1n95A1 GLN 326 HE21 -0.00 0.06 0.04 -0.04 6.97 7.04 1n95A1 GLN 326 HE22 -0.00 -0.15 0.05 -0.04 7.69 7.54 1n95A1 CYS 327 H 0.00 0.15 0.22 -0.55 8.50 8.32 1n95A1 CYS 327 HA 0.00 0.13 0.81 -0.75 4.58 4.78 1n95A1 CYS 327 HB2 0.02 0.15 -0.20 -0.04 2.97 2.89 1n95A1 CYS 327 HB3 0.01 -0.05 -0.00 -0.04 2.97 2.90 1n95A1 ASP 328 H 0.00 0.17 0.16 -0.55 8.40 8.18 1n95A1 ASP 328 HA -0.01 0.02 0.49 -0.75 4.63 4.39 1n95A1 ASP 328 HB2 -0.00 0.06 0.17 -0.04 2.71 2.90 1n95A1 ASP 328 HB3 -0.00 0.03 0.03 -0.04 2.70 2.72 1n95A1 ASN 329 H -0.01 0.15 0.23 -0.55 8.53 8.36 1n95A1 ASN 329 HA -0.02 -0.00 0.40 -0.75 4.76 4.38 1n95A1 ASN 329 HB2 -0.02 0.35 0.29 -0.04 2.88 3.47 1n95A1 ASN 329 HB3 -0.03 -0.09 0.19 -0.04 2.79 2.83 1n95A1 ASN 329 HD21 -0.00 -0.00 -0.15 -0.04 7.03 6.84 1n95A1 ASN 329 HD22 -0.00 0.33 -0.33 -0.04 7.74 7.69 1n95A1 LYS 330 H -0.02 0.30 -0.23 -0.55 8.42 7.91 1n95A1 LYS 330 HA -0.03 0.06 0.27 -0.75 4.32 3.85 1n95A1 LYS 330 HB2 -0.02 0.03 0.13 -0.04 1.87 1.97 1n95A1 LYS 330 HB3 -0.01 0.49 0.29 -0.04 1.79 2.52 1n95A1 LYS 330 HG2 -0.01 0.00 0.07 -0.04 1.46 1.48 1n95A1 LYS 330 HG3 -0.02 -0.17 -0.03 -0.04 1.46 1.19 1n95A1 LYS 330 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 1n95A1 LYS 330 HD3 -0.02 0.01 -0.12 -0.04 1.68 1.51 1n95A1 LYS 330 HE2 -0.01 0.08 0.03 -0.04 2.99 3.05 1n95A1 LYS 330 HE3 -0.01 -0.00 0.08 -0.04 2.99 3.02 1n95A1 GLU 331 H -0.03 0.00 -0.38 -0.55 8.60 7.65 1n95A1 GLU 331 HA -0.04 0.16 0.39 -0.75 4.29 4.04 1n95A1 GLU 331 HB2 -0.02 0.01 0.08 -0.04 2.09 2.11 1n95A1 GLU 331 HB3 -0.03 -0.06 0.04 -0.04 1.99 1.90 1n95A1 GLU 331 HG2 -0.02 0.02 -0.01 -0.04 2.34 2.28 1n95A1 GLU 331 HG3 -0.03 -0.01 -0.14 -0.04 2.34 2.12 1n95A1 ASP 332 H -0.05 0.17 -0.06 -0.55 8.40 7.91 1n95A1 ASP 332 HA -0.06 0.06 0.49 -0.75 4.63 4.36 1n95A1 ASP 332 HB2 -0.04 -0.03 0.13 -0.04 2.71 2.72 1n95A1 ASP 332 HB3 -0.06 0.11 0.16 -0.04 2.70 2.87 1n95A1 ILE 333 H -0.10 0.60 -0.10 -0.55 8.25 8.11 1n95A1 ILE 333 HA -0.36 -0.03 0.34 -0.75 4.18 3.38 1n95A1 ILE 333 HB -0.09 0.08 0.08 -0.04 1.89 1.92 1n95A1 ILE 333 HG12 -0.17 -0.06 -0.03 -0.04 1.49 1.19 1n95A1 ILE 333 HG13 -0.09 -0.00 -0.08 -0.04 1.21 1.00 1n95A1 ILE 333 HG23 -0.16 0.00 -0.20 -0.04 0.93 0.53 1n95A1 ILE 333 HD13 0.01 0.01 -0.15 -0.04 0.88 0.70 1n95A1 LEU 334 H -0.09 0.71 -0.16 -0.55 8.37 8.29 1n95A1 LEU 334 HA -0.07 0.02 0.43 -0.75 4.35 3.98 1n95A1 LEU 334 HB2 -0.04 0.05 0.12 -0.04 1.64 1.73 1n95A1 LEU 334 HB3 -0.05 0.09 0.13 -0.04 1.64 1.77 1n95A1 LEU 334 HG -0.04 -0.09 -0.16 -0.04 1.64 1.32 1n95A1 LEU 334 HD13 -0.03 0.00 0.04 -0.04 0.93 0.90 1n95A1 LEU 334 HD23 -0.03 0.00 0.01 -0.04 0.89 0.83 1n95A1 ASN 335 H -0.09 0.33 -0.34 -0.55 8.53 7.89 1n95A1 ASN 335 HA -0.05 0.04 0.49 -0.75 4.76 4.48 1n95A1 ASN 335 HB2 -0.07 0.07 0.24 -0.04 2.88 3.08 1n95A1 ASN 335 HB3 -0.05 -0.07 0.04 -0.04 2.79 2.67 1n95A1 ASN 335 HD21 -0.04 -0.07 -0.11 -0.04 7.03 6.77 1n95A1 ASN 335 HD22 -0.05 -0.10 0.01 -0.04 7.74 7.56 1n95A1 LYS 336 H -0.16 0.78 0.07 -0.55 8.42 8.56 1n95A1 LYS 336 HA -0.07 -0.01 0.41 -0.75 4.32 3.89 1n95A1 LYS 336 HB2 -0.16 -0.02 0.09 -0.04 1.87 1.74 1n95A1 LYS 336 HB3 -0.44 0.13 0.18 -0.04 1.79 1.61 1n95A1 LYS 336 HG2 -0.07 -0.01 -0.03 -0.04 1.46 1.30 1n95A1 LYS 336 HG3 0.01 -0.00 -0.23 -0.04 1.46 1.20 1n95A1 LYS 336 HD2 -0.00 -0.07 0.10 -0.04 1.69 1.68 1n95A1 LYS 336 HD3 -0.01 0.01 0.02 -0.04 1.68 1.66 1n95A1 LYS 336 HE2 0.12 0.03 -0.03 -0.04 2.99 3.07 1n95A1 LYS 336 HE3 0.17 -0.03 -0.06 -0.04 2.99 3.03 1n95A1 ALA 337 H -0.21 0.73 -0.12 -0.55 8.40 8.25 1n95A1 ALA 337 HA 0.17 -0.03 0.42 -0.75 4.34 4.14 1n95A1 ALA 337 HB3 0.05 0.03 0.05 -0.04 1.41 1.50 1n95A1 LEU 338 H -0.04 0.54 -0.25 -0.55 8.37 8.07 1n95A1 LEU 338 HA -0.02 0.04 0.59 -0.75 4.35 4.21 1n95A1 LEU 338 HB2 -0.04 0.09 0.15 -0.04 1.64 1.81 1n95A1 LEU 338 HB3 -0.03 -0.09 0.06 -0.04 1.64 1.54 1n95A1 LEU 338 HG -0.03 0.09 0.10 -0.04 1.64 1.75 1n95A1 LEU 338 HD13 -0.03 -0.01 -0.07 -0.04 0.93 0.77 1n95A1 LEU 338 HD23 -0.02 -0.03 0.03 -0.04 0.89 0.83 1n95A1 GLU 339 H -0.04 0.50 -0.22 -0.55 8.60 8.29 1n95A1 GLU 339 HA -0.04 0.03 0.50 -0.75 4.29 4.02 1n95A1 GLU 339 HB2 -0.04 0.04 0.11 -0.04 2.09 2.16 1n95A1 GLU 339 HB3 -0.04 0.19 0.22 -0.04 1.99 2.32 1n95A1 GLU 339 HG2 -0.04 -0.10 -0.07 -0.04 2.34 2.09 1n95A1 GLU 339 HG3 -0.03 -0.01 0.01 -0.04 2.34 2.26 1n95A1 LEU 340 H -0.04 0.55 -0.11 -0.55 8.37 8.22 1n95A1 LEU 340 HA -0.12 -0.02 0.44 -0.75 4.35 3.90 1n95A1 LEU 340 HB2 -0.04 0.20 0.15 -0.04 1.64 1.91 1n95A1 LEU 340 HB3 -0.14 -0.07 0.03 -0.04 1.64 1.42 1n95A1 LEU 340 HG 0.05 0.35 0.07 -0.04 1.64 2.08 1n95A1 LEU 340 HD13 0.16 -0.01 -0.06 -0.04 0.93 0.98 1n95A1 LEU 340 HD23 -0.03 -0.04 0.00 -0.04 0.89 0.79 1n95A1 CYS 341 H -0.09 0.41 -0.36 -0.55 8.50 7.92 1n95A1 CYS 341 HA -0.37 -0.02 0.39 -0.75 4.58 3.83 1n95A1 CYS 341 HB2 -0.03 0.11 0.19 -0.04 2.97 3.20 1n95A1 CYS 341 HB3 0.03 0.07 0.04 -0.04 2.97 3.07 1n95A1 GLU 342 H -0.08 0.37 -0.44 -0.55 8.60 7.90 1n95A1 GLU 342 HA -0.03 0.05 0.52 -0.75 4.29 4.08 1n95A1 GLU 342 HB2 -0.05 0.14 0.21 -0.04 2.09 2.36 1n95A1 GLU 342 HB3 -0.04 -0.05 -0.03 -0.04 1.99 1.83 1n95A1 GLU 342 HG2 -0.02 0.09 0.02 -0.04 2.34 2.39 1n95A1 GLU 342 HG3 -0.02 -0.03 0.01 -0.04 2.34 2.26 1n95A1 ILE 343 H -0.12 0.58 -0.07 -0.55 8.25 8.08 1n95A1 ILE 343 HA -0.08 0.04 0.50 -0.75 4.18 3.89 1n95A1 ILE 343 HB -0.16 0.10 0.21 -0.04 1.89 1.99 1n95A1 ILE 343 HG12 -0.06 -0.05 0.03 -0.04 1.49 1.37 1n95A1 ILE 343 HG13 -0.08 0.30 0.12 -0.04 1.21 1.51 1n95A1 ILE 343 HG23 -0.10 -0.03 -0.08 -0.04 0.93 0.68 1n95A1 ILE 343 HD13 -0.07 -0.03 -0.08 -0.04 0.88 0.67 1n95A1 LEU 344 H -0.34 0.72 -0.06 -0.55 8.37 8.15 1n95A1 LEU 344 HA -0.29 -0.11 0.35 -0.75 4.35 3.55 1n95A1 LEU 344 HB2 -1.17 0.13 0.10 -0.04 1.64 0.66 1n95A1 LEU 344 HB3 -1.49 0.01 -0.04 -0.04 1.64 0.07 1n95A1 LEU 344 HG -0.51 0.07 0.04 -0.04 1.64 1.20 1n95A1 LEU 344 HD13 -1.28 -0.02 -0.20 -0.04 0.93 -0.60 1n95A1 LEU 344 HD23 -0.33 -0.04 -0.02 -0.04 0.89 0.46 1n95A1 ALA 345 H -0.19 0.48 -0.37 -0.55 8.40 7.78 1n95A1 ALA 345 HA 0.19 0.04 0.30 -0.75 4.34 4.12 1n95A1 ALA 345 HB3 0.12 -0.02 0.06 -0.04 1.41 1.52 1n95A1 LYS 346 H -0.04 0.59 -0.21 -0.55 8.42 8.21 1n95A1 LYS 346 HA 0.01 0.12 0.83 -0.75 4.32 4.53 1n95A1 LYS 346 HB2 -0.03 0.11 0.15 -0.04 1.87 2.06 1n95A1 LYS 346 HB3 -0.01 -0.06 -0.00 -0.04 1.79 1.67 1n95A1 LYS 346 HG2 0.00 -0.03 -0.00 -0.04 1.46 1.39 1n95A1 LYS 346 HG3 0.00 -0.03 -0.02 -0.04 1.46 1.37 1n95A1 LYS 346 HD2 -0.02 0.00 -0.04 -0.04 1.69 1.60 1n95A1 LYS 346 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 1n95A1 LYS 346 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1n95A1 LYS 346 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1n95A1 GLU 347 H -0.05 0.55 0.12 -0.55 8.60 8.66 1n95A1 GLU 347 HA -0.02 0.22 1.08 -0.75 4.29 4.81 1n95A1 GLU 347 HB2 -0.03 -0.00 -0.03 -0.04 2.09 1.99 1n95A1 GLU 347 HB3 -0.05 -0.04 0.20 -0.04 1.99 2.05 1n95A1 GLU 347 HG2 -0.04 0.01 -0.33 -0.04 2.34 1.94 1n95A1 GLU 347 HG3 -0.03 -0.00 -0.05 -0.04 2.34 2.22 1n95A1 LYS 348 H -0.09 0.54 0.13 -0.55 8.42 8.45 1n95A1 LYS 348 HA -0.06 0.09 0.40 -0.75 4.32 3.99 1n95A1 LYS 348 HB2 -0.13 -0.03 -0.17 -0.04 1.87 1.49 1n95A1 LYS 348 HB3 -0.18 -0.03 -0.09 -0.04 1.79 1.45 1n95A1 LYS 348 HG2 -0.15 -0.08 -0.05 -0.04 1.46 1.14 1n95A1 LYS 348 HG3 -0.10 0.02 0.07 -0.04 1.46 1.41 1n95A1 LYS 348 HD2 -0.09 -0.02 -0.05 -0.04 1.69 1.49 1n95A1 LYS 348 HD3 -0.07 0.02 -0.06 -0.04 1.68 1.52 1n95A1 LYS 348 HE2 -0.05 0.03 -0.05 -0.04 2.99 2.89 1n95A1 LYS 348 HE3 -0.06 -0.06 -0.16 -0.04 2.99 2.67 1n95A1 ASP 349 H -0.03 0.62 -0.15 -0.55 8.40 8.28 1n95A1 ASP 349 HA 0.03 0.05 0.58 -0.75 4.63 4.54 1n95A1 ASP 349 HB2 -0.00 0.07 -0.15 -0.04 2.71 2.58 1n95A1 ASP 349 HB3 0.14 -0.01 0.05 -0.04 2.70 2.84 1n95A1 THR 350 H 0.04 0.23 -0.10 -0.55 8.28 7.91 1n95A1 THR 350 HA 0.13 0.22 0.35 -0.75 4.39 4.33 1n95A1 THR 350 HB 0.05 0.07 0.10 -0.04 4.32 4.50 1n95A1 THR 350 HG23 0.02 0.02 -0.27 -0.04 1.22 0.95 1n95A1 ILE 351 H 0.08 0.10 -0.33 -0.55 8.25 7.55 1n95A1 ILE 351 HA 0.04 0.10 0.42 -0.75 4.18 3.98 1n95A1 ILE 351 HB 0.03 0.01 0.07 -0.04 1.89 1.97 1n95A1 ILE 351 HG12 0.01 0.00 0.02 -0.04 1.49 1.48 1n95A1 ILE 351 HG13 0.01 -0.01 0.03 -0.04 1.21 1.19 1n95A1 ILE 351 HG23 0.04 0.00 -0.08 -0.04 0.93 0.84 1n95A1 ILE 351 HD13 0.02 0.01 0.06 -0.04 0.88 0.93 1n95A1 ARG 352 H 0.14 0.32 -0.32 -0.55 8.46 8.04 1n95A1 ARG 352 HA 0.02 0.16 0.95 -0.75 4.34 4.71 1n95A1 ARG 352 HB2 -0.17 -0.15 0.19 -0.04 1.90 1.73 1n95A1 ARG 352 HB3 -0.11 0.06 0.04 -0.04 1.80 1.75 1n95A1 ARG 352 HG2 0.13 0.04 0.05 -0.04 1.67 1.85 1n95A1 ARG 352 HG3 -0.16 0.01 0.09 -0.04 1.67 1.57 1n95A1 ARG 352 HD2 -0.28 0.01 0.00 -0.04 3.22 2.91 1n95A1 ARG 352 HD3 -0.15 0.00 -0.02 -0.04 3.22 3.01 1n95A1 LYS 353 H 0.10 0.41 -0.21 -0.55 8.42 8.16 1n95A1 LYS 353 HA 0.26 0.12 0.62 -0.75 4.32 4.56 1n95A1 LYS 353 HB2 0.10 0.02 0.12 -0.04 1.87 2.07 1n95A1 LYS 353 HB3 0.11 0.21 0.20 -0.04 1.79 2.26 1n95A1 LYS 353 HG2 0.06 -0.08 0.10 -0.04 1.46 1.50 1n95A1 LYS 353 HG3 0.06 -0.07 -0.15 -0.04 1.46 1.27 1n95A1 LYS 353 HD2 0.05 0.00 0.04 -0.04 1.69 1.73 1n95A1 LYS 353 HD3 0.05 0.14 0.09 -0.04 1.68 1.92 1n95A1 LYS 353 HE2 0.03 -0.03 0.04 -0.04 2.99 2.99 1n95A1 LYS 353 HE3 0.03 -0.04 0.00 -0.04 2.99 2.94 1n95A1 GLU 354 H 0.07 0.12 -0.02 -0.55 8.60 8.23 1n95A1 GLU 354 HA 0.07 0.14 0.46 -0.75 4.29 4.20 1n95A1 GLU 354 HB2 0.03 -0.03 0.11 -0.04 2.09 2.16 1n95A1 GLU 354 HB3 0.02 0.04 -0.02 -0.04 1.99 1.99 1n95A1 GLU 354 HG2 0.03 0.01 0.06 -0.04 2.34 2.41 1n95A1 GLU 354 HG3 0.01 0.04 0.04 -0.04 2.34 2.39 1n95A1 TYR 355 H 0.09 0.05 -0.32 -0.55 8.29 7.56 1n95A1 TYR 355 HA -0.09 0.13 0.48 -0.75 4.56 4.33 1n95A1 TYR 355 HB2 -0.24 0.01 0.05 -0.04 3.06 2.84 1n95A1 TYR 355 HB3 -0.40 0.05 0.10 -0.04 2.98 2.69 1n95A1 TYR 355 HD2 -1.04 0.03 -0.06 -0.04 7.15 6.04 1n95A1 TYR 355 HE2 -0.93 0.02 -0.06 -0.04 6.85 5.85 1n95A1 TRP 356 H 0.14 0.41 -0.13 -0.55 7.97 7.85 1n95A1 TRP 356 HA -0.12 0.03 0.37 -0.75 4.62 4.15 1n95A1 TRP 356 HB2 0.05 0.10 0.19 -0.04 3.23 3.54 1n95A1 TRP 356 HB3 0.01 0.12 0.05 -0.04 3.23 3.38 1n95A1 TRP 356 HD1 0.06 0.26 -0.13 -0.04 7.22 7.38 1n95A1 TRP 356 HE1 0.04 -0.03 0.00 -0.04 10.20 10.16 1n95A1 TRP 356 HE3 -0.06 -0.04 0.07 -0.04 7.59 7.53 1n95A1 TRP 356 HZ2 0.05 -0.00 -0.01 -0.04 7.44 7.44 1n95A1 TRP 356 HZ3 0.04 0.03 -0.04 -0.04 7.13 7.13 1n95A1 TRP 356 HH2 0.10 0.02 0.00 -0.04 7.19 7.27 1n95A1 ARG 357 H 0.17 0.37 -0.38 -0.55 8.46 8.07 1n95A1 ARG 357 HA 0.08 0.12 0.63 -0.75 4.34 4.42 1n95A1 ARG 357 HB2 0.09 0.11 0.10 -0.04 1.90 2.16 1n95A1 ARG 357 HB3 0.05 -0.05 0.03 -0.04 1.80 1.80 1n95A1 ARG 357 HG2 0.07 -0.02 -0.02 -0.04 1.67 1.65 1n95A1 ARG 357 HG3 0.11 0.15 0.06 -0.04 1.67 1.96 1n95A1 ARG 357 HD2 0.04 -0.04 -0.01 -0.04 3.22 3.17 1n95A1 ARG 357 HD3 0.05 0.01 -0.03 -0.04 3.22 3.20 1n95A1 TYR 358 H 0.12 0.26 -0.35 -0.55 8.29 7.77 1n95A1 TYR 358 HA -0.04 0.04 0.52 -0.75 4.56 4.33 1n95A1 TYR 358 HB2 -0.05 0.02 0.17 -0.04 3.06 3.16 1n95A1 TYR 358 HB3 -0.15 0.16 0.29 -0.04 2.98 3.24 1n95A1 TYR 358 HD2 -0.19 0.05 -0.09 -0.04 7.15 6.88 1n95A1 TYR 358 HE2 -0.06 0.00 -0.04 -0.04 6.85 6.71 1n95A1 ILE 359 H -0.05 0.36 -0.27 -0.55 8.25 7.74 1n95A1 ILE 359 HA -0.25 0.05 0.46 -0.75 4.18 3.69 1n95A1 ILE 359 HB 0.16 0.11 0.04 -0.04 1.89 2.16 1n95A1 ILE 359 HG12 -0.87 0.22 -0.04 -0.04 1.49 0.76 1n95A1 ILE 359 HG13 -0.59 -0.03 -0.06 -0.04 1.21 0.48 1n95A1 ILE 359 HG23 0.11 -0.00 -0.04 -0.04 0.93 0.96 1n95A1 ILE 359 HD13 -0.12 -0.01 -0.06 -0.04 0.88 0.65 1n95A1 GLY 360 H -0.02 0.13 -0.63 -0.55 8.43 7.37 1n95A1 GLY 360 HA2 -0.02 0.09 0.50 -0.51 4.01 4.07 1n95A1 GLY 360 HA3 -0.01 0.08 0.30 -0.51 4.01 3.87 1n95A1 ARG 361 H -0.12 0.46 -0.10 -0.55 8.46 8.15 1n95A1 ARG 361 HA -0.08 0.07 0.47 -0.75 4.34 4.05 1n95A1 ARG 361 HB2 -0.18 0.08 0.14 -0.04 1.90 1.90 1n95A1 ARG 361 HB3 -0.09 -0.05 0.05 -0.04 1.80 1.67 1n95A1 ARG 361 HG2 -0.04 -0.03 0.02 -0.04 1.67 1.58 1n95A1 ARG 361 HG3 -0.03 0.29 0.09 -0.04 1.67 1.98 1n95A1 ARG 361 HD2 -0.02 -0.03 0.01 -0.04 3.22 3.14 1n95A1 ARG 361 HD3 0.00 -0.02 -0.02 -0.04 3.22 3.14 1n95A1 SER 362 H -0.35 0.43 -0.24 -0.55 8.46 7.76 1n95A1 SER 362 HA -0.20 0.04 0.58 -0.75 4.49 4.15 1n95A1 SER 362 HB2 -0.38 0.06 0.14 -0.04 3.95 3.73 1n95A1 SER 362 HB3 -0.19 -0.03 0.01 -0.04 3.93 3.68 1n95A1 LEU 363 H -0.12 0.34 -0.42 -0.55 8.37 7.62 1n95A1 LEU 363 HA -0.04 0.03 0.31 -0.75 4.35 3.90 1n95A1 LEU 363 HB2 -0.04 0.46 0.26 -0.04 1.64 2.27 1n95A1 LEU 363 HB3 -0.03 0.02 -0.02 -0.04 1.64 1.57 1n95A1 LEU 363 HG -0.00 -0.04 0.02 -0.04 1.64 1.58 1n95A1 LEU 363 HD13 0.01 -0.01 0.02 -0.04 0.93 0.90 1n95A1 LEU 363 HD23 0.04 -0.01 -0.07 -0.04 0.89 0.80 1n95A1 GLN 364 H -0.08 0.05 -1.13 -0.55 8.47 6.77 1n95A1 GLN 364 HA -0.04 0.07 0.48 -0.75 4.36 4.12 1n95A1 GLN 364 HB2 -0.06 0.22 0.19 -0.04 2.15 2.45 1n95A1 GLN 364 HB3 -0.04 -0.07 -0.01 -0.04 2.02 1.86 1n95A1 GLN 364 HG2 -0.05 0.17 0.13 -0.04 2.40 2.60 1n95A1 GLN 364 HG3 -0.04 -0.10 0.01 -0.04 2.39 2.22 1n95A1 GLN 364 HE21 -0.03 -0.03 -0.05 -0.04 6.97 6.82 1n95A1 GLN 364 HE22 -0.03 -0.05 -0.03 -0.04 7.69 7.54 1n95A1 SER 365 H -0.06 0.26 0.04 -0.55 8.46 8.15 1n95A1 SER 365 HA -0.03 0.01 0.37 -0.75 4.49 4.09 1n95A1 SER 365 HB2 -0.05 -0.01 0.21 -0.04 3.95 4.07 1n95A1 SER 365 HB3 -0.03 -0.04 0.05 -0.04 3.93 3.88 1n95A1 LYS 366 H -0.05 0.59 -0.02 -0.55 8.42 8.38 1n95A1 LYS 366 HA -0.02 0.36 1.07 -0.75 4.32 4.98 1n95A1 LYS 366 HB2 -0.01 -0.01 0.01 -0.04 1.87 1.82 1n95A1 LYS 366 HB3 -0.01 -0.01 -0.11 -0.04 1.79 1.61 1n95A1 LYS 366 HG2 -0.03 0.08 0.01 -0.04 1.46 1.47 1n95A1 LYS 366 HG3 -0.01 -0.04 -0.01 -0.04 1.46 1.35 1n95A1 LYS 366 HD2 -0.02 -0.01 -0.05 -0.04 1.69 1.56 1n95A1 LYS 366 HD3 -0.04 -0.12 0.05 -0.04 1.68 1.53 1n95A1 LYS 366 HE2 -0.08 -0.01 0.08 -0.04 2.99 2.94 1n95A1 LYS 366 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.92