============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. PHE 8 1.000 -2.518 -14.772 51.495 -99.200 -91.000 PHE 10 1.000 -6.721 -9.825 50.860 -99.200 -91.000 TYR 14 0.840 -7.396 -4.446 49.273 -99.200 -91.000 TRP 19 1.040 6.251 -7.721 60.139 -99.200 -91.000 TRP6 19 1.020 5.951 -6.104 58.445 -99.200 -91.000 HIS 33 0.900 13.193 -0.463 52.469 -99.200 -91.000 TYR 34 0.840 7.005 -2.237 47.043 -99.200 -91.000 TRP 35 1.040 14.226 -6.091 44.933 -99.200 -91.000 TRP6 35 1.020 14.645 -5.929 47.262 -99.200 -91.000 TYR 36 0.840 6.603 -5.493 41.301 -99.200 -91.000 HIS 49 0.900 -1.799 2.289 53.919 -99.200 -91.000 TYR 50 0.840 6.142 0.809 57.113 -99.200 -91.000 PHE 52 1.000 2.056 1.847 62.070 -99.200 -91.000 HIS 68 0.900 3.684 -3.264 38.255 -99.200 -91.000 TYR 70 0.840 0.085 -12.243 35.204 -99.200 -91.000 PHE 73 1.000 5.980 -7.459 46.044 -99.200 -91.000 TRP 100 1.040 -13.551 -8.569 46.313 -99.200 -91.000 TRP6 100 1.020 -12.206 -8.368 48.248 -99.200 -91.000 HIS 108 0.900 -33.198 -22.700 35.333 -99.200 -91.000 TRP 119 1.040 -20.579 -19.277 41.069 -99.200 -91.000 TRP6 119 1.020 -21.038 -21.575 40.710 -99.200 -91.000 PHE 123 1.000 -14.627 -5.368 39.435 -99.200 -91.000 HIS 126 0.900 -10.123 -14.564 31.172 -99.200 -91.000 HIS 130 0.900 -15.988 -20.349 39.929 -99.200 -91.000 TYR 134 0.840 -24.612 -31.813 46.044 -99.200 -91.000 TRP 138 1.040 -33.285 -36.427 55.000 -99.200 -91.000 TRP6 138 1.020 -34.451 -38.419 54.505 -99.200 -91.000 HIS 140 0.900 -25.043 -38.732 58.559 -99.200 -91.000 TRP 142 1.040 -20.308 -28.977 53.724 -99.200 -91.000 TRP6 142 1.020 -22.107 -27.588 53.060 -99.200 -91.000 TYR 149 0.840 -13.487 -21.595 30.752 -99.200 -91.000 HIS 151 0.900 -19.786 -17.740 35.540 -99.200 -91.000 PHE 153 1.000 -22.983 -29.034 41.026 -99.200 -91.000 TYR 164 0.840 -31.019 -31.651 47.481 -99.200 -91.000 PHE 166 1.000 -27.738 -26.912 46.030 -99.200 -91.000 PHE 172 1.000 -5.689 -14.736 39.205 -99.200 -91.000 HIS 181 0.900 -3.227 -19.390 50.427 -99.200 -91.000 TRP 182 1.040 -9.844 -23.487 47.421 -99.200 -91.000 TRP6 182 1.020 -11.002 -23.924 45.402 -99.200 -91.000 TRP 185 1.040 -16.644 -22.311 52.307 -99.200 -91.000 TRP6 185 1.020 -16.863 -23.695 50.397 -99.200 -91.000 HIS 187 0.900 -23.763 -13.911 52.366 -99.200 -91.000 HIS 190 0.900 -30.078 -23.007 53.277 -99.200 -91.000 TRP 191 1.040 -34.876 -27.400 45.409 -99.200 -91.000 TRP6 191 1.020 -35.733 -25.708 43.994 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b5iC1 PRO 34 HA -0.01 -0.07 0.16 -0.51 4.44 4.00 2b5iC1 PRO 34 HB2 0.00 0.01 0.09 -0.04 2.28 2.34 2b5iC1 PRO 34 HB3 -0.00 -0.05 0.04 -0.04 2.02 1.98 2b5iC1 PRO 34 HG2 0.01 0.05 0.04 -0.04 2.03 2.09 2b5iC1 PRO 34 HG3 0.00 -0.04 0.03 -0.04 2.03 1.99 2b5iC1 PRO 34 HD2 0.00 0.00 -0.01 -0.04 3.68 3.64 2b5iC1 PRO 34 HD3 0.00 -0.04 0.02 -0.04 3.65 3.59 2b5iC1 LEU 35 H -0.03 0.04 -0.00 -0.55 8.37 7.84 2b5iC1 LEU 35 HA -0.03 0.09 0.23 -0.75 4.35 3.89 2b5iC1 LEU 35 HB2 -0.06 -0.07 -0.02 -0.04 1.64 1.45 2b5iC1 LEU 35 HB3 -0.11 0.10 -0.10 -0.04 1.64 1.50 2b5iC1 LEU 35 HG -0.04 -0.05 -0.09 -0.04 1.64 1.42 2b5iC1 LEU 35 HD13 -0.08 0.04 -0.30 -0.04 0.93 0.55 2b5iC1 LEU 35 HD23 -0.07 0.00 -0.10 -0.04 0.89 0.69 2b5iC1 PRO 36 HA 0.04 0.02 0.48 -0.51 4.44 4.46 2b5iC1 PRO 36 HB2 0.10 -0.05 -0.13 -0.04 2.28 2.16 2b5iC1 PRO 36 HB3 0.17 0.10 0.11 -0.04 2.02 2.35 2b5iC1 PRO 36 HG2 0.16 -0.03 -0.01 -0.04 2.03 2.12 2b5iC1 PRO 36 HG3 0.09 0.09 0.10 -0.04 2.03 2.27 2b5iC1 PRO 36 HD2 -0.08 0.02 0.10 -0.04 3.68 3.68 2b5iC1 PRO 36 HD3 0.00 0.17 0.13 -0.04 3.65 3.91 2b5iC1 GLU 37 H 0.04 0.07 0.17 -0.55 8.60 8.33 2b5iC1 GLU 37 HA -0.02 0.07 0.53 -0.75 4.29 4.12 2b5iC1 GLU 37 HB2 0.01 0.03 0.10 -0.04 2.09 2.19 2b5iC1 GLU 37 HB3 0.04 -0.06 0.09 -0.04 1.99 2.02 2b5iC1 GLU 37 HG2 0.00 0.08 -0.31 -0.04 2.34 2.07 2b5iC1 GLU 37 HG3 -0.02 0.00 0.02 -0.04 2.34 2.30 2b5iC1 VAL 38 H -0.04 0.12 0.11 -0.55 8.24 7.88 2b5iC1 VAL 38 HA 0.19 0.39 0.87 -0.75 4.13 4.82 2b5iC1 VAL 38 HB -0.05 -0.07 0.01 -0.04 2.12 1.97 2b5iC1 VAL 38 HG13 0.12 -0.02 -0.30 -0.04 0.97 0.73 2b5iC1 VAL 38 HG23 -0.17 0.02 -0.19 -0.04 0.95 0.56 2b5iC1 GLN 39 H 0.07 0.58 0.22 -0.55 8.47 8.80 2b5iC1 GLN 39 HA -0.15 0.17 0.89 -0.75 4.36 4.51 2b5iC1 GLN 39 HB2 -0.25 0.02 -0.05 -0.04 2.15 1.82 2b5iC1 GLN 39 HB3 -0.09 0.03 0.04 -0.04 2.02 1.96 2b5iC1 GLN 39 HG2 0.05 0.04 -0.09 -0.04 2.40 2.36 2b5iC1 GLN 39 HG3 0.06 -0.04 0.06 -0.04 2.39 2.43 2b5iC1 GLN 39 HE21 0.10 -0.01 -0.04 -0.04 6.97 6.98 2b5iC1 GLN 39 HE22 0.09 -0.01 -0.06 -0.04 7.69 7.67 2b5iC1 CYS 40 H -0.34 0.19 0.09 -0.55 8.50 7.90 2b5iC1 CYS 40 HA -0.19 0.35 1.09 -0.75 4.58 5.08 2b5iC1 CYS 40 HB2 -0.21 -0.03 0.02 -0.04 2.97 2.72 2b5iC1 CYS 40 HB3 -0.24 -0.00 -0.15 -0.04 2.97 2.54 2b5iC1 PHE 41 H -0.17 0.66 0.33 -0.55 8.34 8.61 2b5iC1 PHE 41 HA -0.39 0.25 0.84 -0.75 4.62 4.56 2b5iC1 PHE 41 HB2 -0.61 -0.05 0.09 -0.04 3.15 2.54 2b5iC1 PHE 41 HB3 -1.00 0.01 -0.03 -0.04 3.06 2.00 2b5iC1 PHE 41 HD2 -0.23 0.07 -0.02 -0.04 7.28 7.05 2b5iC1 PHE 41 HE2 -0.33 -0.03 -0.04 -0.04 7.38 6.94 2b5iC1 PHE 41 HZ -0.55 -0.02 -0.04 -0.04 7.32 6.67 2b5iC1 VAL 42 H -0.35 0.72 0.21 -0.55 8.24 8.28 2b5iC1 VAL 42 HA -0.39 0.20 1.00 -0.75 4.13 4.19 2b5iC1 VAL 42 HB -0.40 -0.01 0.07 -0.04 2.12 1.73 2b5iC1 VAL 42 HG13 -0.35 -0.05 -0.15 -0.04 0.97 0.37 2b5iC1 VAL 42 HG23 -0.34 0.00 -0.17 -0.04 0.95 0.41 2b5iC1 PHE 43 H -0.47 0.70 0.35 -0.55 8.34 8.36 2b5iC1 PHE 43 HA -0.62 0.21 0.76 -0.75 4.62 4.22 2b5iC1 PHE 43 HB2 -1.21 -0.01 0.15 -0.04 3.15 2.04 2b5iC1 PHE 43 HB3 -0.89 0.02 0.02 -0.04 3.06 2.18 2b5iC1 PHE 43 HD2 -0.30 0.01 -0.04 -0.04 7.28 6.91 2b5iC1 PHE 43 HE2 -0.04 0.00 -0.00 -0.04 7.38 7.30 2b5iC1 PHE 43 HZ -0.02 0.02 -0.03 -0.04 7.32 7.25 2b5iC1 ASN 44 H -0.64 0.82 0.37 -0.55 8.53 8.53 2b5iC1 ASN 44 HA -0.50 0.00 0.27 -0.75 4.76 3.79 2b5iC1 ASN 44 HB2 -2.17 0.00 -0.06 -0.04 2.88 0.62 2b5iC1 ASN 44 HB3 -0.56 0.12 0.16 -0.04 2.79 2.47 2b5iC1 ASN 44 HD21 0.15 -0.15 0.12 -0.04 7.03 7.11 2b5iC1 ASN 44 HD22 0.27 0.11 0.09 -0.04 7.74 8.17 2b5iC1 VAL 45 H -0.43 0.10 -0.40 -0.55 8.24 6.96 2b5iC1 VAL 45 HA -0.29 -0.02 0.10 -0.75 4.13 3.17 2b5iC1 VAL 45 HB -0.14 0.12 0.14 -0.04 2.12 2.20 2b5iC1 VAL 45 HG13 -0.15 0.00 0.04 -0.04 0.97 0.81 2b5iC1 VAL 45 HG23 -0.39 -0.03 -0.14 -0.04 0.95 0.35 2b5iC1 GLU 46 H -0.24 0.48 -0.26 -0.55 8.60 8.04 2b5iC1 GLU 46 HA 0.05 0.18 0.91 -0.75 4.29 4.68 2b5iC1 GLU 46 HB2 0.23 0.09 0.08 -0.04 2.09 2.44 2b5iC1 GLU 46 HB3 0.33 -0.07 0.08 -0.04 1.99 2.29 2b5iC1 GLU 46 HG2 0.20 0.01 -0.07 -0.04 2.34 2.45 2b5iC1 GLU 46 HG3 0.06 0.15 -0.12 -0.04 2.34 2.39 2b5iC1 TYR 47 H -0.24 0.23 0.20 -0.55 8.29 7.93 2b5iC1 TYR 47 HA -0.02 0.10 0.29 -0.75 4.56 4.17 2b5iC1 TYR 47 HB2 0.06 0.10 0.16 -0.04 3.06 3.34 2b5iC1 TYR 47 HB3 0.07 0.13 0.12 -0.04 2.98 3.26 2b5iC1 TYR 47 HD2 0.16 0.02 -0.31 -0.04 7.15 6.98 2b5iC1 TYR 47 HE2 0.24 0.01 -0.08 -0.04 6.85 6.98 2b5iC1 MET 48 H 0.18 0.62 0.25 -0.55 8.47 8.97 2b5iC1 MET 48 HA -0.08 0.23 1.10 -0.75 4.52 5.02 2b5iC1 MET 48 HB2 -0.24 -0.04 -0.19 -0.04 2.15 1.64 2b5iC1 MET 48 HB3 -0.16 -0.02 -0.02 -0.04 2.03 1.79 2b5iC1 MET 48 HG2 -0.15 -0.07 -0.49 -0.04 2.63 1.89 2b5iC1 MET 48 HG3 -0.20 0.20 -0.28 -0.04 2.56 2.24 2b5iC1 MET 48 HE3 -0.77 0.00 -0.19 -0.04 2.10 1.11 2b5iC1 ASN 49 H 0.19 0.38 0.31 -0.55 8.53 8.86 2b5iC1 ASN 49 HA 0.11 0.27 1.11 -0.75 4.76 5.49 2b5iC1 ASN 49 HB2 0.49 -0.02 0.22 -0.04 2.88 3.52 2b5iC1 ASN 49 HB3 0.18 0.03 -0.03 -0.04 2.79 2.93 2b5iC1 ASN 49 HD21 0.11 -0.01 -0.04 -0.04 7.03 7.06 2b5iC1 ASN 49 HD22 0.21 0.01 -0.02 -0.04 7.74 7.90 2b5iC1 CYS 50 H 0.03 0.78 0.34 -0.55 8.50 9.10 2b5iC1 CYS 50 HA 0.01 0.28 0.91 -0.75 4.58 5.02 2b5iC1 CYS 50 HB2 0.10 -0.04 0.14 -0.04 2.97 3.13 2b5iC1 CYS 50 HB3 0.13 0.03 -0.12 -0.04 2.97 2.97 2b5iC1 THR 51 H 0.08 0.60 0.25 -0.55 8.28 8.66 2b5iC1 THR 51 HA -0.09 0.20 1.25 -0.75 4.39 4.99 2b5iC1 THR 51 HB -0.10 0.11 0.14 -0.04 4.32 4.43 2b5iC1 THR 51 HG23 0.01 -0.02 -0.20 -0.04 1.22 0.96 2b5iC1 TRP 52 H -0.40 0.91 0.37 -0.55 7.97 8.30 2b5iC1 TRP 52 HA 0.00 0.10 0.47 -0.75 4.62 4.44 2b5iC1 TRP 52 HB2 -0.00 0.04 -0.14 -0.04 3.23 3.09 2b5iC1 TRP 52 HB3 -0.01 0.04 -0.21 -0.04 3.23 3.02 2b5iC1 TRP 52 HD1 0.00 0.01 -0.50 -0.04 7.22 6.69 2b5iC1 TRP 52 HE1 -0.00 0.04 -0.11 -0.04 10.20 10.09 2b5iC1 TRP 52 HE3 -0.01 -0.03 -0.60 -0.04 7.59 6.91 2b5iC1 TRP 52 HZ2 0.01 0.12 -0.26 -0.04 7.44 7.27 2b5iC1 TRP 52 HZ3 0.00 -0.02 -0.34 -0.04 7.13 6.74 2b5iC1 TRP 52 HH2 0.17 -0.02 -0.25 -0.04 7.19 7.05 2b5iC1 GLN 53 H 0.16 0.20 0.13 -0.55 8.47 8.42 2b5iC1 GLN 53 HA -0.03 0.11 0.93 -0.75 4.36 4.62 2b5iC1 GLN 53 HB2 0.03 0.03 0.10 -0.04 2.15 2.27 2b5iC1 GLN 53 HB3 0.07 0.03 0.20 -0.04 2.02 2.28 2b5iC1 GLN 53 HG2 0.05 0.03 -0.05 -0.04 2.40 2.39 2b5iC1 GLN 53 HG3 0.04 -0.23 -0.10 -0.04 2.39 2.06 2b5iC1 GLN 53 HE21 0.01 0.03 -0.00 -0.04 6.97 6.97 2b5iC1 GLN 53 HE22 0.02 -0.06 -0.01 -0.04 7.69 7.61 2b5iC1 SER 54 H 0.04 0.21 0.17 -0.55 8.46 8.34 2b5iC1 SER 54 HA 0.27 0.17 0.57 -0.75 4.49 4.74 2b5iC1 SER 54 HB2 0.28 0.15 0.11 -0.04 3.95 4.44 2b5iC1 SER 54 HB3 0.12 0.00 0.06 -0.04 3.93 4.08 2b5iC1 SER 55 H 0.06 0.01 -0.10 -0.55 8.46 7.89 2b5iC1 SER 55 HA 0.05 0.13 0.21 -0.75 4.49 4.12 2b5iC1 SER 55 HB2 0.03 0.03 0.10 -0.04 3.95 4.07 2b5iC1 SER 55 HB3 0.03 -0.01 0.10 -0.04 3.93 4.01 2b5iC1 SER 56 H 0.07 0.11 -0.72 -0.55 8.46 7.37 2b5iC1 SER 56 HA 0.03 0.08 0.53 -0.75 4.49 4.38 2b5iC1 SER 56 HB2 0.04 0.04 0.19 -0.04 3.95 4.17 2b5iC1 SER 56 HB3 0.04 -0.06 0.03 -0.04 3.93 3.90 2b5iC1 GLU 57 H 0.04 0.44 -0.44 -0.55 8.60 8.09 2b5iC1 GLU 57 HA 0.03 0.06 0.62 -0.75 4.29 4.24 2b5iC1 GLU 57 HB2 0.05 0.04 -0.12 -0.04 2.09 2.02 2b5iC1 GLU 57 HB3 0.03 0.17 -0.06 -0.04 1.99 2.09 2b5iC1 GLU 57 HG2 0.02 -0.06 0.04 -0.04 2.34 2.30 2b5iC1 GLU 57 HG3 0.03 0.28 0.06 -0.04 2.34 2.67 2b5iC1 PRO 58 HA 0.02 0.02 0.54 -0.51 4.44 4.50 2b5iC1 PRO 58 HB2 0.01 0.01 -0.03 -0.04 2.28 2.23 2b5iC1 PRO 58 HB3 0.01 -0.01 0.10 -0.04 2.02 2.09 2b5iC1 PRO 58 HG2 0.01 0.04 0.06 -0.04 2.03 2.10 2b5iC1 PRO 58 HG3 0.01 0.01 0.06 -0.04 2.03 2.07 2b5iC1 PRO 58 HD2 0.02 0.14 0.23 -0.04 3.68 4.02 2b5iC1 PRO 58 HD3 0.02 0.10 0.09 -0.04 3.65 3.82 2b5iC1 GLN 59 H 0.02 0.01 0.09 -0.55 8.47 8.04 2b5iC1 GLN 59 HA 0.02 -0.01 0.39 -0.75 4.36 4.01 2b5iC1 GLN 59 HB2 0.02 0.19 0.18 -0.04 2.15 2.50 2b5iC1 GLN 59 HB3 0.02 0.04 -0.01 -0.04 2.02 2.04 2b5iC1 GLN 59 HG2 0.01 -0.09 -0.06 -0.04 2.40 2.23 2b5iC1 GLN 59 HG3 0.01 -0.01 -0.08 -0.04 2.39 2.28 2b5iC1 GLN 59 HE21 0.01 -0.01 0.02 -0.04 6.97 6.95 2b5iC1 GLN 59 HE22 0.01 -0.03 0.03 -0.04 7.69 7.66 2b5iC1 PRO 60 HA 0.04 0.07 0.51 -0.51 4.44 4.55 2b5iC1 PRO 60 HB2 0.03 -0.01 0.09 -0.04 2.28 2.35 2b5iC1 PRO 60 HB3 0.03 0.06 0.06 -0.04 2.02 2.13 2b5iC1 PRO 60 HG2 0.02 0.01 0.09 -0.04 2.03 2.11 2b5iC1 PRO 60 HG3 0.02 0.05 0.08 -0.04 2.03 2.14 2b5iC1 PRO 60 HD2 0.02 0.07 0.20 -0.04 3.68 3.93 2b5iC1 PRO 60 HD3 0.02 0.04 0.16 -0.04 3.65 3.83 2b5iC1 THR 61 H 0.06 0.20 0.17 -0.55 8.28 8.17 2b5iC1 THR 61 HA 0.05 0.12 0.88 -0.75 4.39 4.68 2b5iC1 THR 61 HB 0.07 -0.01 0.08 -0.04 4.32 4.43 2b5iC1 THR 61 HG23 0.04 -0.03 -0.16 -0.04 1.22 1.03 2b5iC1 ASN 62 H 0.05 0.20 0.11 -0.55 8.53 8.34 2b5iC1 ASN 62 HA 0.10 0.06 0.94 -0.75 4.76 5.11 2b5iC1 ASN 62 HB2 0.03 -0.00 0.23 -0.04 2.88 3.10 2b5iC1 ASN 62 HB3 -0.01 0.04 0.12 -0.04 2.79 2.90 2b5iC1 ASN 62 HD21 0.09 0.07 0.04 -0.04 7.03 7.18 2b5iC1 ASN 62 HD22 0.04 -0.01 0.06 -0.04 7.74 7.80 2b5iC1 LEU 63 H 0.20 0.27 -0.08 -0.55 8.37 8.21 2b5iC1 LEU 63 HA 0.02 0.20 0.71 -0.75 4.35 4.53 2b5iC1 LEU 63 HB2 0.24 0.00 0.06 -0.04 1.64 1.90 2b5iC1 LEU 63 HB3 -0.26 0.02 -0.08 -0.04 1.64 1.28 2b5iC1 LEU 63 HG -0.16 -0.02 -0.15 -0.04 1.64 1.27 2b5iC1 LEU 63 HD13 0.02 0.01 -0.05 -0.04 0.93 0.87 2b5iC1 LEU 63 HD23 -0.12 0.01 -0.06 -0.04 0.89 0.68 2b5iC1 THR 64 H 0.02 0.45 0.31 -0.55 8.28 8.51 2b5iC1 THR 64 HA 0.22 0.14 0.94 -0.75 4.39 4.94 2b5iC1 THR 64 HB 0.21 -0.06 0.08 -0.04 4.32 4.51 2b5iC1 THR 64 HG23 0.08 0.02 -0.05 -0.04 1.22 1.24 2b5iC1 LEU 65 H 0.31 0.10 0.18 -0.55 8.37 8.41 2b5iC1 LEU 65 HA -0.03 0.48 1.06 -0.75 4.35 5.10 2b5iC1 LEU 65 HB2 0.04 0.03 -0.14 -0.04 1.64 1.53 2b5iC1 LEU 65 HB3 0.08 -0.12 0.06 -0.04 1.64 1.63 2b5iC1 LEU 65 HG -0.01 0.13 -0.05 -0.04 1.64 1.67 2b5iC1 LEU 65 HD13 0.11 -0.01 -0.18 -0.04 0.93 0.81 2b5iC1 LEU 65 HD23 0.15 -0.03 -0.38 -0.04 0.89 0.59 2b5iC1 HIS 66 H 0.14 0.63 0.32 -0.55 8.41 8.96 2b5iC1 HIS 66 HA 0.05 0.28 0.90 -0.75 4.63 5.10 2b5iC1 HIS 66 HB2 0.20 -0.03 0.03 -0.04 3.26 3.43 2b5iC1 HIS 66 HB3 0.21 0.03 0.04 -0.04 3.20 3.43 2b5iC1 HIS 66 HD2 0.01 0.04 -0.32 -0.04 6.97 6.66 2b5iC1 HIS 66 HE1 0.06 -0.01 -0.10 -0.04 7.75 7.66 2b5iC1 TYR 67 H -0.15 0.55 0.32 -0.55 8.29 8.46 2b5iC1 TYR 67 HA -0.61 0.35 0.92 -0.75 4.56 4.46 2b5iC1 TYR 67 HB2 -1.03 0.03 0.12 -0.04 3.06 2.13 2b5iC1 TYR 67 HB3 -0.37 -0.06 -0.13 -0.04 2.98 2.38 2b5iC1 TYR 67 HD2 0.00 -0.02 -0.29 -0.04 7.15 6.80 2b5iC1 TYR 67 HE2 0.16 0.07 -0.15 -0.04 6.85 6.89 2b5iC1 TRP 68 H -0.70 0.50 0.39 -0.55 7.97 7.61 2b5iC1 TRP 68 HA -0.01 0.16 0.50 -0.75 4.62 4.51 2b5iC1 TRP 68 HB2 -0.01 0.11 -0.15 -0.04 3.23 3.14 2b5iC1 TRP 68 HB3 -0.08 0.06 -0.09 -0.04 3.23 3.07 2b5iC1 TRP 68 HD1 -0.03 -0.01 -0.32 -0.04 7.22 6.82 2b5iC1 TRP 68 HE1 -0.06 -0.03 -0.11 -0.04 10.20 9.96 2b5iC1 TRP 68 HE3 -0.10 0.01 -0.49 -0.04 7.59 6.97 2b5iC1 TRP 68 HZ2 -0.08 -0.01 -0.14 -0.04 7.44 7.17 2b5iC1 TRP 68 HZ3 -0.06 -0.01 -0.25 -0.04 7.13 6.77 2b5iC1 TRP 68 HH2 -0.09 0.01 -0.19 -0.04 7.19 6.88 2b5iC1 TYR 69 H 0.43 0.29 0.12 -0.55 8.29 8.58 2b5iC1 TYR 69 HA 0.15 0.33 1.02 -0.75 4.56 5.31 2b5iC1 TYR 69 HB2 0.21 0.17 0.18 -0.04 3.06 3.59 2b5iC1 TYR 69 HB3 0.17 -0.02 -0.06 -0.04 2.98 3.03 2b5iC1 TYR 69 HD2 0.29 0.04 -0.20 -0.04 7.15 7.25 2b5iC1 TYR 69 HE2 0.21 0.09 -0.01 -0.04 6.85 7.10 2b5iC1 LYS 70 H 0.12 0.48 0.17 -0.55 8.42 8.64 2b5iC1 LYS 70 HA 0.28 -0.01 0.28 -0.75 4.32 4.12 2b5iC1 LYS 70 HB2 0.09 0.04 0.03 -0.04 1.87 1.99 2b5iC1 LYS 70 HB3 0.11 -0.02 -0.00 -0.04 1.79 1.83 2b5iC1 LYS 70 HG2 0.17 -0.04 0.01 -0.04 1.46 1.57 2b5iC1 LYS 70 HG3 0.35 0.01 -0.04 -0.04 1.46 1.74 2b5iC1 LYS 70 HD2 0.08 -0.01 -0.06 -0.04 1.69 1.66 2b5iC1 LYS 70 HD3 0.08 -0.00 -0.08 -0.04 1.68 1.64 2b5iC1 LYS 70 HE2 0.09 -0.01 -0.03 -0.04 2.99 3.00 2b5iC1 LYS 70 HE3 0.16 0.01 -0.05 -0.04 2.99 3.07 2b5iC1 ASN 71 H 0.13 0.11 0.18 -0.55 8.53 8.39 2b5iC1 ASN 71 HA 0.07 -0.00 0.35 -0.75 4.76 4.42 2b5iC1 ASN 71 HB2 0.07 0.14 -0.08 -0.04 2.88 2.97 2b5iC1 ASN 71 HB3 0.05 -0.01 0.17 -0.04 2.79 2.96 2b5iC1 ASN 71 HD21 0.05 -0.01 -0.04 -0.04 7.03 6.99 2b5iC1 ASN 71 HD22 0.05 0.02 -0.04 -0.04 7.74 7.72 2b5iC1 SER 72 H 0.11 0.23 -0.12 -0.55 8.46 8.13 2b5iC1 SER 72 HA 0.04 0.08 0.38 -0.75 4.49 4.24 2b5iC1 SER 72 HB2 0.09 0.07 -0.26 -0.04 3.95 3.80 2b5iC1 SER 72 HB3 0.06 0.19 -0.06 -0.04 3.93 4.09 2b5iC1 ASP 73 H 0.00 0.11 0.10 -0.55 8.40 8.06 2b5iC1 ASP 73 HA 0.02 0.02 0.59 -0.75 4.63 4.51 2b5iC1 ASP 73 HB2 -0.04 0.03 0.11 -0.04 2.71 2.77 2b5iC1 ASP 73 HB3 -0.02 0.01 -0.00 -0.04 2.70 2.65 2b5iC1 ASN 74 H 0.03 0.06 0.13 -0.55 8.53 8.20 2b5iC1 ASN 74 HA 0.06 -0.10 0.41 -0.75 4.76 4.37 2b5iC1 ASN 74 HB2 0.04 -0.04 0.00 -0.04 2.88 2.83 2b5iC1 ASN 74 HB3 0.07 0.16 0.15 -0.04 2.79 3.13 2b5iC1 ASN 74 HD21 0.13 -0.00 -0.02 -0.04 7.03 7.10 2b5iC1 ASN 74 HD22 0.15 0.05 0.01 -0.04 7.74 7.91 2b5iC1 ASP 75 H 0.07 0.04 0.06 -0.55 8.40 8.01 2b5iC1 ASP 75 HA 0.22 0.24 0.66 -0.75 4.63 5.00 2b5iC1 ASP 75 HB2 0.12 0.14 -0.06 -0.04 2.71 2.86 2b5iC1 ASP 75 HB3 0.06 -0.07 0.05 -0.04 2.70 2.69 2b5iC1 LYS 76 H 0.08 -0.04 -0.15 -0.55 8.42 7.76 2b5iC1 LYS 76 HA -0.04 0.04 0.44 -0.75 4.32 4.01 2b5iC1 LYS 76 HB2 0.03 0.05 -0.07 -0.04 1.87 1.84 2b5iC1 LYS 76 HB3 -0.01 0.04 0.07 -0.04 1.79 1.85 2b5iC1 LYS 76 HG2 0.03 -0.21 0.08 -0.04 1.46 1.32 2b5iC1 LYS 76 HG3 0.03 0.04 0.02 -0.04 1.46 1.50 2b5iC1 LYS 76 HD2 -0.01 0.05 0.02 -0.04 1.69 1.71 2b5iC1 LYS 76 HD3 -0.02 0.01 0.00 -0.04 1.68 1.63 2b5iC1 LYS 76 HE2 -0.01 0.03 0.01 -0.04 2.99 2.97 2b5iC1 LYS 76 HE3 0.01 -0.07 0.03 -0.04 2.99 2.91 2b5iC1 VAL 77 H -0.10 0.06 0.14 -0.55 8.24 7.79 2b5iC1 VAL 77 HA 0.11 0.21 0.63 -0.75 4.13 4.33 2b5iC1 VAL 77 HB -0.14 -0.06 0.12 -0.04 2.12 2.00 2b5iC1 VAL 77 HG13 0.08 -0.00 -0.18 -0.04 0.97 0.83 2b5iC1 VAL 77 HG23 -0.70 0.00 -0.04 -0.04 0.95 0.17 2b5iC1 GLN 78 H -0.07 0.88 0.43 -0.55 8.47 9.16 2b5iC1 GLN 78 HA -0.09 0.08 0.82 -0.75 4.36 4.41 2b5iC1 GLN 78 HB2 -1.60 -0.05 0.04 -0.04 2.15 0.50 2b5iC1 GLN 78 HB3 -0.38 0.03 0.04 -0.04 2.02 1.67 2b5iC1 GLN 78 HG2 -0.09 0.19 -0.04 -0.04 2.40 2.42 2b5iC1 GLN 78 HG3 -0.06 -0.02 -0.06 -0.04 2.39 2.21 2b5iC1 GLN 78 HE21 0.06 -0.09 -0.15 -0.04 6.97 6.76 2b5iC1 GLN 78 HE22 0.07 0.17 -0.30 -0.04 7.69 7.60 2b5iC1 LYS 79 H -0.07 0.13 0.17 -0.55 8.42 8.10 2b5iC1 LYS 79 HA -0.45 0.20 0.81 -0.75 4.32 4.13 2b5iC1 LYS 79 HB2 -0.01 -0.01 0.07 -0.04 1.87 1.87 2b5iC1 LYS 79 HB3 -0.07 -0.05 0.08 -0.04 1.79 1.71 2b5iC1 LYS 79 HG2 0.16 0.05 -0.03 -0.04 1.46 1.60 2b5iC1 LYS 79 HG3 0.07 0.02 -0.01 -0.04 1.46 1.50 2b5iC1 LYS 79 HD2 0.06 0.00 0.01 -0.04 1.69 1.73 2b5iC1 LYS 79 HD3 0.07 -0.03 0.01 -0.04 1.68 1.69 2b5iC1 LYS 79 HE2 0.23 0.01 -0.02 -0.04 2.99 3.17 2b5iC1 LYS 79 HE3 0.14 0.02 -0.03 -0.04 2.99 3.08 2b5iC1 CYS 80 H -0.22 0.25 0.24 -0.55 8.50 8.23 2b5iC1 CYS 80 HA 0.05 0.08 0.15 -0.75 4.58 4.11 2b5iC1 CYS 80 HB2 -0.36 0.11 0.16 -0.04 2.97 2.84 2b5iC1 CYS 80 HB3 -1.04 -0.07 0.17 -0.04 2.97 1.98 2b5iC1 SER 81 H -0.08 0.05 -0.08 -0.55 8.46 7.81 2b5iC1 SER 81 HA 0.06 -0.02 0.34 -0.75 4.49 4.11 2b5iC1 SER 81 HB2 0.06 -0.06 0.06 -0.04 3.95 3.97 2b5iC1 SER 81 HB3 0.07 0.21 -0.39 -0.04 3.93 3.77 2b5iC1 HIS 82 H -0.07 0.21 -0.76 -0.55 8.41 7.25 2b5iC1 HIS 82 HA 0.03 0.09 0.49 -0.75 4.63 4.50 2b5iC1 HIS 82 HB2 0.01 0.07 0.02 -0.04 3.26 3.32 2b5iC1 HIS 82 HB3 -0.02 0.23 0.24 -0.04 3.20 3.61 2b5iC1 HIS 82 HD2 0.08 0.01 -0.01 -0.04 6.97 7.00 2b5iC1 HIS 82 HE1 -0.01 -0.03 -0.04 -0.04 7.75 7.61 2b5iC1 TYR 83 H 0.22 0.13 0.00 -0.55 8.29 8.09 2b5iC1 TYR 83 HA -0.18 0.17 0.65 -0.75 4.56 4.45 2b5iC1 TYR 83 HB2 -0.04 -0.03 0.09 -0.04 3.06 3.05 2b5iC1 TYR 83 HB3 -0.79 0.08 -0.02 -0.04 2.98 2.21 2b5iC1 TYR 83 HD2 0.00 0.09 0.10 -0.04 7.15 7.30 2b5iC1 TYR 83 HE2 0.14 0.01 0.06 -0.04 6.85 7.02 2b5iC1 LEU 84 H -0.24 0.66 0.23 -0.55 8.37 8.48 2b5iC1 LEU 84 HA -0.12 0.15 0.75 -0.75 4.35 4.38 2b5iC1 LEU 84 HB2 -0.27 -0.14 -0.07 -0.04 1.64 1.12 2b5iC1 LEU 84 HB3 -0.18 0.06 -0.10 -0.04 1.64 1.38 2b5iC1 LEU 84 HG -0.13 0.03 -0.06 -0.04 1.64 1.43 2b5iC1 LEU 84 HD13 -0.35 -0.00 -0.38 -0.04 0.93 0.16 2b5iC1 LEU 84 HD23 -0.09 0.00 -0.16 -0.04 0.89 0.61 2b5iC1 PHE 85 H 0.09 0.23 0.13 -0.55 8.34 8.24 2b5iC1 PHE 85 HA -0.10 0.29 0.88 -0.75 4.62 4.94 2b5iC1 PHE 85 HB2 -0.02 -0.00 -0.04 -0.04 3.15 3.04 2b5iC1 PHE 85 HB3 -0.04 -0.14 -0.16 -0.04 3.06 2.68 2b5iC1 PHE 85 HD2 -0.01 -0.02 -0.40 -0.04 7.28 6.81 2b5iC1 PHE 85 HE2 0.02 0.05 -0.13 -0.04 7.38 7.27 2b5iC1 PHE 85 HZ 0.01 -0.00 -0.08 -0.04 7.32 7.20 2b5iC1 SER 86 H 0.02 0.91 0.20 -0.55 8.46 9.05 2b5iC1 SER 86 HA 0.02 0.08 0.60 -0.75 4.49 4.44 2b5iC1 SER 86 HB2 -0.06 0.04 0.05 -0.04 3.95 3.93 2b5iC1 SER 86 HB3 -0.07 0.07 0.13 -0.04 3.93 4.01 2b5iC1 GLU 87 H 0.02 0.17 0.07 -0.55 8.60 8.31 2b5iC1 GLU 87 HA 0.01 0.04 0.31 -0.75 4.29 3.89 2b5iC1 GLU 87 HB2 0.02 0.16 0.01 -0.04 2.09 2.23 2b5iC1 GLU 87 HB3 0.01 0.03 0.17 -0.04 1.99 2.17 2b5iC1 GLU 87 HG2 0.01 0.01 0.05 -0.04 2.34 2.36 2b5iC1 GLU 87 HG3 0.01 -0.07 -0.13 -0.04 2.34 2.11 2b5iC1 GLU 88 H 0.04 0.01 -0.26 -0.55 8.60 7.85 2b5iC1 GLU 88 HA -0.06 -0.03 0.16 -0.75 4.29 3.62 2b5iC1 GLU 88 HB2 -0.01 0.19 -0.00 -0.04 2.09 2.22 2b5iC1 GLU 88 HB3 -0.07 -0.00 0.11 -0.04 1.99 1.99 2b5iC1 GLU 88 HG2 -0.06 -0.00 -0.06 -0.04 2.34 2.18 2b5iC1 GLU 88 HG3 -0.02 -0.13 -0.31 -0.04 2.34 1.84 2b5iC1 ILE 89 H 0.16 0.15 -0.47 -0.55 8.25 7.54 2b5iC1 ILE 89 HA 0.18 0.08 0.75 -0.75 4.18 4.43 2b5iC1 ILE 89 HB 0.05 0.15 -0.00 -0.04 1.89 2.05 2b5iC1 ILE 89 HG12 0.07 -0.05 -0.18 -0.04 1.49 1.28 2b5iC1 ILE 89 HG13 0.06 0.13 -0.51 -0.04 1.21 0.85 2b5iC1 ILE 89 HG23 0.07 0.03 -0.08 -0.04 0.93 0.90 2b5iC1 ILE 89 HD13 0.04 0.00 -0.04 -0.04 0.88 0.84 2b5iC1 THR 90 H 0.06 0.12 0.18 -0.55 8.28 8.09 2b5iC1 THR 90 HA -0.52 0.16 0.56 -0.75 4.39 3.85 2b5iC1 THR 90 HB 0.13 0.00 0.11 -0.04 4.32 4.52 2b5iC1 THR 90 HG23 -0.48 -0.00 0.10 -0.04 1.22 0.80 2b5iC1 SER 91 H -0.64 0.21 0.43 -0.55 8.46 7.91 2b5iC1 SER 91 HA -1.15 0.26 0.94 -0.75 4.49 3.78 2b5iC1 SER 91 HB2 -0.28 -0.04 -0.14 -0.04 3.95 3.45 2b5iC1 SER 91 HB3 -0.35 -0.06 -0.23 -0.04 3.93 3.25 2b5iC1 GLY 92 H -0.76 0.12 0.37 -0.55 8.43 7.62 2b5iC1 GLY 92 HA2 -0.53 0.21 0.68 -0.51 4.01 3.86 2b5iC1 GLY 92 HA3 -0.33 0.02 0.45 -0.51 4.01 3.64 2b5iC1 CYS 93 H -0.01 0.80 0.45 -0.55 8.50 9.20 2b5iC1 CYS 93 HA -0.17 0.20 0.79 -0.75 4.58 4.64 2b5iC1 CYS 93 HB2 0.08 -0.02 -0.10 -0.04 2.97 2.89 2b5iC1 CYS 93 HB3 0.04 -0.05 0.04 -0.04 2.97 2.96 2b5iC1 GLN 94 H -0.20 0.62 0.24 -0.55 8.47 8.59 2b5iC1 GLN 94 HA 0.03 0.36 1.19 -0.75 4.36 5.19 2b5iC1 GLN 94 HB2 -0.07 -0.05 0.00 -0.04 2.15 1.99 2b5iC1 GLN 94 HB3 -0.01 0.00 0.11 -0.04 2.02 2.08 2b5iC1 GLN 94 HG2 0.13 -0.04 -0.31 -0.04 2.40 2.14 2b5iC1 GLN 94 HG3 0.19 0.07 -0.06 -0.04 2.39 2.55 2b5iC1 GLN 94 HE21 -0.17 -0.01 -0.07 -0.04 6.97 6.68 2b5iC1 GLN 94 HE22 0.10 -0.00 -0.10 -0.04 7.69 7.65 2b5iC1 LEU 95 H 0.01 0.60 0.27 -0.55 8.37 8.70 2b5iC1 LEU 95 HA 0.02 0.16 0.88 -0.75 4.35 4.66 2b5iC1 LEU 95 HB2 -0.15 -0.08 0.01 -0.04 1.64 1.39 2b5iC1 LEU 95 HB3 -0.13 0.05 -0.06 -0.04 1.64 1.46 2b5iC1 LEU 95 HG -0.22 -0.03 -0.14 -0.04 1.64 1.22 2b5iC1 LEU 95 HD13 -0.68 0.01 -0.13 -0.04 0.93 0.08 2b5iC1 LEU 95 HD23 -0.10 -0.02 -0.28 -0.04 0.89 0.45 2b5iC1 GLN 96 H 0.04 0.16 0.14 -0.55 8.47 8.27 2b5iC1 GLN 96 HA 0.09 0.16 0.65 -0.75 4.36 4.51 2b5iC1 GLN 96 HB2 0.03 -0.02 0.06 -0.04 2.15 2.18 2b5iC1 GLN 96 HB3 0.03 -0.04 0.11 -0.04 2.02 2.08 2b5iC1 GLN 96 HG2 0.03 0.04 0.04 -0.04 2.40 2.46 2b5iC1 GLN 96 HG3 0.04 0.05 0.02 -0.04 2.39 2.47 2b5iC1 GLN 96 HE21 0.02 0.02 0.01 -0.04 6.97 6.98 2b5iC1 GLN 96 HE22 0.04 0.00 0.03 -0.04 7.69 7.72 2b5iC1 LYS 97 H 0.06 0.26 0.18 -0.55 8.42 8.36 2b5iC1 LYS 97 HA -0.03 0.04 0.08 -0.75 4.32 3.65 2b5iC1 LYS 97 HB2 0.04 0.13 0.20 -0.04 1.87 2.21 2b5iC1 LYS 97 HB3 0.01 -0.05 0.07 -0.04 1.79 1.78 2b5iC1 LYS 97 HG2 -0.04 -0.03 0.01 -0.04 1.46 1.36 2b5iC1 LYS 97 HG3 -0.00 0.13 0.09 -0.04 1.46 1.63 2b5iC1 LYS 97 HD2 -0.00 -0.05 0.04 -0.04 1.69 1.64 2b5iC1 LYS 97 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.56 2b5iC1 LYS 97 HE2 -0.03 -0.01 0.09 -0.04 2.99 3.00 2b5iC1 LYS 97 HE3 -0.05 -0.06 0.03 -0.04 2.99 2.86 2b5iC1 LYS 98 H 0.00 0.03 -0.23 -0.55 8.42 7.67 2b5iC1 LYS 98 HA -0.02 0.15 0.37 -0.75 4.32 4.06 2b5iC1 LYS 98 HB2 0.02 -0.05 0.01 -0.04 1.87 1.81 2b5iC1 LYS 98 HB3 0.03 0.04 0.03 -0.04 1.79 1.86 2b5iC1 LYS 98 HG2 0.03 0.02 0.02 -0.04 1.46 1.49 2b5iC1 LYS 98 HG3 0.01 0.03 -0.01 -0.04 1.46 1.45 2b5iC1 LYS 98 HD2 0.02 0.01 0.01 -0.04 1.69 1.68 2b5iC1 LYS 98 HD3 0.02 0.02 0.01 -0.04 1.68 1.69 2b5iC1 LYS 98 HE2 0.02 0.04 0.03 -0.04 2.99 3.04 2b5iC1 LYS 98 HE3 0.01 -0.02 0.01 -0.04 2.99 2.94 2b5iC1 GLU 99 H -0.04 0.53 -0.36 -0.55 8.60 8.18 2b5iC1 GLU 99 HA -0.01 0.15 0.70 -0.75 4.29 4.37 2b5iC1 GLU 99 HB2 -0.05 0.01 -0.03 -0.04 2.09 1.99 2b5iC1 GLU 99 HB3 0.09 -0.01 0.07 -0.04 1.99 2.10 2b5iC1 GLU 99 HG2 0.12 0.05 -0.07 -0.04 2.34 2.40 2b5iC1 GLU 99 HG3 0.04 -0.11 -0.06 -0.04 2.34 2.17 2b5iC1 ILE 100 H -0.22 0.50 -0.34 -0.55 8.25 7.64 2b5iC1 ILE 100 HA -0.24 0.05 0.57 -0.75 4.18 3.81 2b5iC1 ILE 100 HB -0.18 0.19 0.03 -0.04 1.89 1.89 2b5iC1 ILE 100 HG12 -0.28 -0.02 -0.28 -0.04 1.49 0.86 2b5iC1 ILE 100 HG13 -0.16 0.07 -0.41 -0.04 1.21 0.66 2b5iC1 ILE 100 HG23 -0.24 -0.06 -0.25 -0.04 0.93 0.33 2b5iC1 ILE 100 HD13 -0.15 -0.03 -0.43 -0.04 0.88 0.23 2b5iC1 HIS 101 H -0.11 0.21 -0.03 -0.55 8.41 7.94 2b5iC1 HIS 101 HA -0.13 0.16 0.74 -0.75 4.63 4.65 2b5iC1 HIS 101 HB2 -0.69 -0.02 0.13 -0.04 3.26 2.64 2b5iC1 HIS 101 HB3 -0.22 0.04 0.06 -0.04 3.20 3.04 2b5iC1 HIS 101 HD2 -1.39 -0.00 -0.09 -0.04 6.97 5.44 2b5iC1 HIS 101 HE1 -0.06 -0.02 -0.07 -0.04 7.75 7.56 2b5iC1 LEU 102 H -0.15 0.16 -0.09 -0.55 8.37 7.74 2b5iC1 LEU 102 HA -0.26 -0.08 0.46 -0.75 4.35 3.72 2b5iC1 LEU 102 HB2 -0.98 0.09 -0.03 -0.04 1.64 0.68 2b5iC1 LEU 102 HB3 -0.85 -0.09 0.06 -0.04 1.64 0.72 2b5iC1 LEU 102 HG -0.26 0.06 -0.03 -0.04 1.64 1.37 2b5iC1 LEU 102 HD13 -0.30 0.00 -0.00 -0.04 0.93 0.59 2b5iC1 LEU 102 HD23 -0.33 -0.01 -0.22 -0.04 0.89 0.30 2b5iC1 TYR 103 H -0.30 -0.06 0.11 -0.55 8.29 7.49 2b5iC1 TYR 103 HA 0.04 -0.04 0.34 -0.75 4.56 4.14 2b5iC1 TYR 103 HB2 0.02 0.24 -0.03 -0.04 3.06 3.25 2b5iC1 TYR 103 HB3 0.02 -0.01 0.07 -0.04 2.98 3.03 2b5iC1 TYR 103 HD2 0.03 0.05 -0.11 -0.04 7.15 7.08 2b5iC1 TYR 103 HE2 0.05 0.10 -0.01 -0.04 6.85 6.94 2b5iC1 GLN 104 H 0.11 0.34 -0.85 -0.55 8.47 7.53 2b5iC1 GLN 104 HA 0.14 0.15 0.88 -0.75 4.36 4.78 2b5iC1 GLN 104 HB2 0.11 0.12 0.03 -0.04 2.15 2.37 2b5iC1 GLN 104 HB3 0.24 0.04 -0.10 -0.04 2.02 2.15 2b5iC1 GLN 104 HG2 0.05 0.01 -0.02 -0.04 2.40 2.40 2b5iC1 GLN 104 HG3 0.06 -0.01 -0.26 -0.04 2.39 2.15 2b5iC1 GLN 104 HE21 -0.31 -0.02 -0.02 -0.04 6.97 6.57 2b5iC1 GLN 104 HE22 -0.06 -0.01 -0.05 -0.04 7.69 7.52 2b5iC1 THR 105 H 0.15 0.21 0.07 -0.55 8.28 8.16 2b5iC1 THR 105 HA 0.10 0.02 0.44 -0.75 4.39 4.20 2b5iC1 THR 105 HB 0.09 0.15 0.17 -0.04 4.32 4.69 2b5iC1 THR 105 HG23 0.00 -0.02 -0.13 -0.04 1.22 1.03 2b5iC1 PHE 106 H 0.11 0.52 0.44 -0.55 8.34 8.85 2b5iC1 PHE 106 HA -0.49 0.20 0.84 -0.75 4.62 4.42 2b5iC1 PHE 106 HB2 -0.14 0.06 0.11 -0.04 3.15 3.14 2b5iC1 PHE 106 HB3 -0.20 -0.10 0.16 -0.04 3.06 2.89 2b5iC1 PHE 106 HD2 -0.83 -0.00 -0.11 -0.04 7.28 6.29 2b5iC1 PHE 106 HE2 -0.44 0.00 -0.14 -0.04 7.38 6.76 2b5iC1 PHE 106 HZ -0.61 -0.01 -0.15 -0.04 7.32 6.51 2b5iC1 VAL 107 H -0.89 0.71 0.43 -0.55 8.24 7.94 2b5iC1 VAL 107 HA -0.59 0.32 1.15 -0.75 4.13 4.26 2b5iC1 VAL 107 HB -2.17 -0.03 0.14 -0.04 2.12 0.02 2b5iC1 VAL 107 HG13 -0.68 -0.00 -0.18 -0.04 0.97 0.07 2b5iC1 VAL 107 HG23 -0.25 -0.01 -0.11 -0.04 0.95 0.54 2b5iC1 VAL 108 H -0.54 0.55 0.35 -0.55 8.24 8.05 2b5iC1 VAL 108 HA -0.61 0.29 1.19 -0.75 4.13 4.25 2b5iC1 VAL 108 HB -0.22 0.01 -0.11 -0.04 2.12 1.76 2b5iC1 VAL 108 HG13 -0.24 -0.00 -0.09 -0.04 0.97 0.60 2b5iC1 VAL 108 HG23 -0.22 -0.02 -0.00 -0.04 0.95 0.67 2b5iC1 GLN 109 H -0.20 0.69 0.36 -0.55 8.47 8.78 2b5iC1 GLN 109 HA -0.14 0.36 1.20 -0.75 4.36 5.04 2b5iC1 GLN 109 HB2 0.01 -0.05 -0.22 -0.04 2.15 1.85 2b5iC1 GLN 109 HB3 0.19 -0.09 0.06 -0.04 2.02 2.14 2b5iC1 GLN 109 HG2 0.04 0.12 -0.28 -0.04 2.40 2.23 2b5iC1 GLN 109 HG3 0.09 -0.02 -0.20 -0.04 2.39 2.22 2b5iC1 GLN 109 HE21 -0.02 -0.02 -0.13 -0.04 6.97 6.75 2b5iC1 GLN 109 HE22 0.14 -0.06 -0.16 -0.04 7.69 7.57 2b5iC1 LEU 110 H -0.15 0.65 0.36 -0.55 8.37 8.69 2b5iC1 LEU 110 HA -0.27 0.33 1.00 -0.75 4.35 4.65 2b5iC1 LEU 110 HB2 -0.26 0.02 0.14 -0.04 1.64 1.50 2b5iC1 LEU 110 HB3 -0.30 -0.02 -0.08 -0.04 1.64 1.19 2b5iC1 LEU 110 HG -0.56 -0.07 -0.15 -0.04 1.64 0.82 2b5iC1 LEU 110 HD13 -0.76 0.06 -0.17 -0.04 0.93 0.03 2b5iC1 LEU 110 HD23 -1.45 -0.01 -0.14 -0.04 0.89 -0.74 2b5iC1 GLN 111 H -0.12 0.37 0.26 -0.55 8.47 8.44 2b5iC1 GLN 111 HA -0.04 0.26 1.06 -0.75 4.36 4.88 2b5iC1 GLN 111 HB2 0.02 0.00 -0.28 -0.04 2.15 1.85 2b5iC1 GLN 111 HB3 0.06 -0.09 -0.05 -0.04 2.02 1.90 2b5iC1 GLN 111 HG2 0.01 -0.09 -0.20 -0.04 2.40 2.09 2b5iC1 GLN 111 HG3 0.01 0.07 -0.62 -0.04 2.39 1.81 2b5iC1 GLN 111 HE21 -0.03 0.14 -0.02 -0.04 6.97 7.02 2b5iC1 GLN 111 HE22 -0.05 -0.11 -0.11 -0.04 7.69 7.38 2b5iC1 ASP 112 H -0.03 0.71 0.27 -0.55 8.40 8.81 2b5iC1 ASP 112 HA -0.01 0.08 0.71 -0.75 4.63 4.66 2b5iC1 ASP 112 HB2 -0.02 0.12 0.23 -0.04 2.71 3.00 2b5iC1 ASP 112 HB3 -0.01 0.19 0.26 -0.04 2.70 3.11 2b5iC1 PRO 113 HA 0.02 0.09 0.32 -0.51 4.44 4.36 2b5iC1 PRO 113 HB2 0.02 -0.00 -0.01 -0.04 2.28 2.25 2b5iC1 PRO 113 HB3 0.03 0.06 0.11 -0.04 2.02 2.19 2b5iC1 PRO 113 HG2 0.02 -0.04 0.04 -0.04 2.03 2.01 2b5iC1 PRO 113 HG3 0.03 0.22 0.05 -0.04 2.03 2.29 2b5iC1 PRO 113 HD2 0.02 0.03 0.21 -0.04 3.68 3.89 2b5iC1 PRO 113 HD3 0.02 0.27 0.31 -0.04 3.65 4.21 2b5iC1 ARG 114 H 0.01 0.06 -0.25 -0.55 8.46 7.73 2b5iC1 ARG 114 HA 0.01 0.15 0.62 -0.75 4.34 4.37 2b5iC1 ARG 114 HB2 0.01 0.00 -0.02 -0.04 1.90 1.84 2b5iC1 ARG 114 HB3 0.01 0.00 0.03 -0.04 1.80 1.80 2b5iC1 ARG 114 HG2 0.01 0.02 -0.06 -0.04 1.67 1.61 2b5iC1 ARG 114 HG3 0.02 -0.03 -0.01 -0.04 1.67 1.60 2b5iC1 ARG 114 HD2 0.01 0.01 -0.03 -0.04 3.22 3.18 2b5iC1 ARG 114 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.16 2b5iC1 GLU 115 H 0.00 0.09 -0.29 -0.55 8.60 7.86 2b5iC1 GLU 115 HA -0.00 0.24 0.80 -0.75 4.29 4.57 2b5iC1 GLU 115 HB2 -0.01 -0.09 0.01 -0.04 2.09 1.96 2b5iC1 GLU 115 HB3 -0.00 0.09 -0.06 -0.04 1.99 1.98 2b5iC1 GLU 115 HG2 -0.00 -0.06 -0.02 -0.04 2.34 2.22 2b5iC1 GLU 115 HG3 -0.01 -0.04 0.12 -0.04 2.34 2.38 2b5iC1 PRO 116 HA -0.02 0.15 0.26 -0.51 4.44 4.33 2b5iC1 PRO 116 HB2 -0.02 -0.01 -0.01 -0.04 2.28 2.20 2b5iC1 PRO 116 HB3 -0.03 0.03 0.02 -0.04 2.02 2.00 2b5iC1 PRO 116 HG2 -0.01 0.02 0.03 -0.04 2.03 2.03 2b5iC1 PRO 116 HG3 -0.01 0.09 -0.01 -0.04 2.03 2.05 2b5iC1 PRO 116 HD2 -0.01 0.05 0.15 -0.04 3.68 3.83 2b5iC1 PRO 116 HD3 -0.01 0.28 -0.01 -0.04 3.65 3.87 2b5iC1 ARG 117 H -0.01 0.06 -0.25 -0.55 8.46 7.71 2b5iC1 ARG 117 HA -0.02 0.09 0.36 -0.75 4.34 4.02 2b5iC1 ARG 117 HB2 -0.01 -0.01 0.01 -0.04 1.90 1.85 2b5iC1 ARG 117 HB3 -0.01 0.02 0.05 -0.04 1.80 1.82 2b5iC1 ARG 117 HG2 -0.01 -0.04 0.01 -0.04 1.67 1.59 2b5iC1 ARG 117 HG3 -0.01 0.01 0.01 -0.04 1.67 1.63 2b5iC1 ARG 117 HD2 -0.02 0.01 0.02 -0.04 3.22 3.19 2b5iC1 ARG 117 HD3 -0.02 0.03 -0.08 -0.04 3.22 3.11 2b5iC1 ARG 118 H -0.01 0.23 -0.31 -0.55 8.46 7.82 2b5iC1 ARG 118 HA -0.02 0.14 0.81 -0.75 4.34 4.51 2b5iC1 ARG 118 HB2 -0.01 -0.05 0.09 -0.04 1.90 1.88 2b5iC1 ARG 118 HB3 -0.01 -0.01 0.25 -0.04 1.80 1.99 2b5iC1 ARG 118 HG2 -0.02 -0.04 -0.03 -0.04 1.67 1.54 2b5iC1 ARG 118 HG3 -0.02 0.04 0.01 -0.04 1.67 1.66 2b5iC1 ARG 118 HD2 -0.01 0.06 -0.02 -0.04 3.22 3.20 2b5iC1 ARG 118 HD3 -0.01 -0.03 0.01 -0.04 3.22 3.16 2b5iC1 GLN 119 H -0.02 0.48 0.06 -0.55 8.47 8.44 2b5iC1 GLN 119 HA -0.04 0.28 0.99 -0.75 4.36 4.84 2b5iC1 GLN 119 HB2 -0.00 -0.04 -0.02 -0.04 2.15 2.05 2b5iC1 GLN 119 HB3 -0.02 0.02 -0.00 -0.04 2.02 1.98 2b5iC1 GLN 119 HG2 -0.02 0.08 -0.01 -0.04 2.40 2.42 2b5iC1 GLN 119 HG3 -0.00 -0.08 -0.02 -0.04 2.39 2.25 2b5iC1 GLN 119 HE21 -0.03 -0.09 -0.07 -0.04 6.97 6.73 2b5iC1 GLN 119 HE22 -0.02 -0.03 -0.01 -0.04 7.69 7.59 2b5iC1 ALA 120 H -0.07 0.60 0.33 -0.55 8.40 8.72 2b5iC1 ALA 120 HA -0.04 0.12 0.81 -0.75 4.34 4.49 2b5iC1 ALA 120 HB3 -0.07 0.00 0.01 -0.04 1.41 1.31 2b5iC1 THR 121 H -0.04 0.22 0.21 -0.55 8.28 8.11 2b5iC1 THR 121 HA -0.14 0.45 1.27 -0.75 4.39 5.21 2b5iC1 THR 121 HB -0.15 0.04 -0.03 -0.04 4.32 4.14 2b5iC1 THR 121 HG23 0.10 -0.00 -0.21 -0.04 1.22 1.06 2b5iC1 GLN 122 H -0.23 0.59 0.38 -0.55 8.47 8.67 2b5iC1 GLN 122 HA -0.10 0.14 0.91 -0.75 4.36 4.55 2b5iC1 GLN 122 HB2 -0.14 -0.05 0.10 -0.04 2.15 2.01 2b5iC1 GLN 122 HB3 -0.10 0.05 0.02 -0.04 2.02 1.95 2b5iC1 GLN 122 HG2 -0.07 0.04 -0.00 -0.04 2.40 2.32 2b5iC1 GLN 122 HG3 -0.10 -0.04 -0.45 -0.04 2.39 1.76 2b5iC1 GLN 122 HE21 -0.06 0.40 0.14 -0.04 6.97 7.41 2b5iC1 GLN 122 HE22 -0.07 -0.03 0.03 -0.04 7.69 7.58 2b5iC1 MET 123 H -0.09 0.17 0.16 -0.55 8.47 8.16 2b5iC1 MET 123 HA -0.18 0.24 1.01 -0.75 4.52 4.83 2b5iC1 MET 123 HB2 -0.05 -0.02 0.15 -0.04 2.15 2.19 2b5iC1 MET 123 HB3 -0.05 0.01 -0.01 -0.04 2.03 1.93 2b5iC1 MET 123 HG2 -0.11 0.03 -0.06 -0.04 2.63 2.46 2b5iC1 MET 123 HG3 -0.08 -0.03 -0.11 -0.04 2.56 2.30 2b5iC1 MET 123 HE3 -0.00 0.00 -0.02 -0.04 2.10 2.04 2b5iC1 LEU 124 H -0.08 0.99 0.42 -0.55 8.37 9.14 2b5iC1 LEU 124 HA -0.04 0.16 0.94 -0.75 4.35 4.65 2b5iC1 LEU 124 HB2 0.11 0.02 0.02 -0.04 1.64 1.74 2b5iC1 LEU 124 HB3 -0.04 -0.03 -0.08 -0.04 1.64 1.45 2b5iC1 LEU 124 HG -0.08 0.03 -0.33 -0.04 1.64 1.22 2b5iC1 LEU 124 HD13 -0.01 0.00 -0.10 -0.04 0.93 0.79 2b5iC1 LEU 124 HD23 -0.08 0.06 -0.10 -0.04 0.89 0.73 2b5iC1 LYS 125 H -0.03 0.26 0.12 -0.55 8.42 8.22 2b5iC1 LYS 125 HA 0.01 0.15 0.83 -0.75 4.32 4.55 2b5iC1 LYS 125 HB2 -0.02 0.04 0.21 -0.04 1.87 2.06 2b5iC1 LYS 125 HB3 -0.00 -0.08 0.06 -0.04 1.79 1.73 2b5iC1 LYS 125 HG2 0.02 0.05 -0.04 -0.04 1.46 1.44 2b5iC1 LYS 125 HG3 -0.00 0.01 -0.16 -0.04 1.46 1.27 2b5iC1 LYS 125 HD2 -0.01 0.04 0.02 -0.04 1.69 1.70 2b5iC1 LYS 125 HD3 0.00 -0.03 0.01 -0.04 1.68 1.62 2b5iC1 LYS 125 HE2 0.01 0.03 -0.01 -0.04 2.99 2.97 2b5iC1 LYS 125 HE3 0.02 0.00 -0.03 -0.04 2.99 2.95 2b5iC1 LEU 126 H -0.06 0.32 0.07 -0.55 8.37 8.15 2b5iC1 LEU 126 HA -0.18 0.15 0.21 -0.75 4.35 3.78 2b5iC1 LEU 126 HB2 -0.19 0.01 0.02 -0.04 1.64 1.44 2b5iC1 LEU 126 HB3 -0.29 -0.01 -0.04 -0.04 1.64 1.27 2b5iC1 LEU 126 HG -0.15 0.09 -0.03 -0.04 1.64 1.51 2b5iC1 LEU 126 HD13 -0.59 0.03 -0.15 -0.04 0.93 0.18 2b5iC1 LEU 126 HD23 -0.42 -0.00 -0.19 -0.04 0.89 0.24 2b5iC1 GLN 127 H -0.13 0.06 -0.19 -0.55 8.47 7.66 2b5iC1 GLN 127 HA -0.16 0.16 0.69 -0.75 4.36 4.30 2b5iC1 GLN 127 HB2 0.16 0.27 0.28 -0.04 2.15 2.82 2b5iC1 GLN 127 HB3 -0.46 -0.14 0.16 -0.04 2.02 1.54 2b5iC1 GLN 127 HG2 0.07 -0.07 -0.18 -0.04 2.40 2.18 2b5iC1 GLN 127 HG3 0.23 0.17 0.01 -0.04 2.39 2.76 2b5iC1 GLN 127 HE21 0.07 0.04 -0.02 -0.04 6.97 7.02 2b5iC1 GLN 127 HE22 0.09 0.07 -0.05 -0.04 7.69 7.76 2b5iC1 ASN 128 H -0.05 0.32 -0.27 -0.55 8.53 7.98 2b5iC1 ASN 128 HA 0.01 0.07 0.56 -0.75 4.76 4.65 2b5iC1 ASN 128 HB2 -0.03 0.14 0.11 -0.04 2.88 3.05 2b5iC1 ASN 128 HB3 -0.03 0.11 0.12 -0.04 2.79 2.95 2b5iC1 ASN 128 HD21 -0.00 0.01 0.01 -0.04 7.03 7.01 2b5iC1 ASN 128 HD22 -0.02 0.03 0.06 -0.04 7.74 7.77 2b5iC1 LEU 129 H -0.11 0.17 -0.51 -0.55 8.37 7.37 2b5iC1 LEU 129 HA 0.04 0.20 0.87 -0.75 4.35 4.70 2b5iC1 LEU 129 HB2 -0.21 -0.03 0.02 -0.04 1.64 1.39 2b5iC1 LEU 129 HB3 -0.24 0.07 0.21 -0.04 1.64 1.64 2b5iC1 LEU 129 HG -0.10 -0.03 -0.27 -0.04 1.64 1.20 2b5iC1 LEU 129 HD13 -0.21 -0.00 -0.09 -0.04 0.93 0.59 2b5iC1 LEU 129 HD23 -0.18 0.07 0.06 -0.04 0.89 0.80 2b5iC1 VAL 130 H -0.19 0.07 -0.10 -0.55 8.24 7.48 2b5iC1 VAL 130 HA -0.42 0.17 0.87 -0.75 4.13 3.99 2b5iC1 VAL 130 HB -0.88 0.07 0.16 -0.04 2.12 1.42 2b5iC1 VAL 130 HG13 -0.83 -0.05 -0.17 -0.04 0.97 -0.12 2b5iC1 VAL 130 HG23 -0.70 0.02 0.08 -0.04 0.95 0.31 2b5iC1 ILE 131 H -0.46 0.79 0.45 -0.55 8.25 8.48 2b5iC1 ILE 131 HA -0.21 0.28 0.80 -0.75 4.18 4.29 2b5iC1 ILE 131 HB -0.38 -0.13 0.07 -0.04 1.89 1.42 2b5iC1 ILE 131 HG12 -0.34 0.02 -0.32 -0.04 1.49 0.82 2b5iC1 ILE 131 HG13 -0.66 -0.05 -0.10 -0.04 1.21 0.36 2b5iC1 ILE 131 HG23 -0.11 0.06 -0.19 -0.04 0.93 0.65 2b5iC1 ILE 131 HD13 -0.25 0.07 -0.18 -0.04 0.88 0.49 2b5iC1 PRO 132 HA -0.30 -0.07 0.55 -0.51 4.44 4.10 2b5iC1 PRO 132 HB2 0.02 0.18 -0.15 -0.04 2.28 2.30 2b5iC1 PRO 132 HB3 -0.01 -0.04 -0.02 -0.04 2.02 1.92 2b5iC1 PRO 132 HG2 -0.03 0.03 -0.43 -0.04 2.03 1.56 2b5iC1 PRO 132 HG3 -0.02 -0.00 -0.17 -0.04 2.03 1.80 2b5iC1 PRO 132 HD2 -0.08 0.16 0.11 -0.04 3.68 3.82 2b5iC1 PRO 132 HD3 -0.13 0.25 0.11 -0.04 3.65 3.83 2b5iC1 TRP 133 H -0.31 0.01 0.19 -0.55 7.97 7.31 2b5iC1 TRP 133 HA 0.01 0.08 0.67 -0.75 4.62 4.62 2b5iC1 TRP 133 HB2 -0.01 -0.08 0.08 -0.04 3.23 3.18 2b5iC1 TRP 133 HB3 0.00 0.06 0.10 -0.04 3.23 3.36 2b5iC1 TRP 133 HD1 -0.05 -0.05 0.07 -0.04 7.22 7.15 2b5iC1 TRP 133 HE1 0.09 0.04 0.01 -0.04 10.20 10.30 2b5iC1 TRP 133 HE3 0.01 0.03 0.04 -0.04 7.59 7.62 2b5iC1 TRP 133 HZ2 0.17 0.03 -0.05 -0.04 7.44 7.54 2b5iC1 TRP 133 HZ3 -0.12 0.02 -0.04 -0.04 7.13 6.95 2b5iC1 TRP 133 HH2 -0.01 -0.00 -0.05 -0.04 7.19 7.09 2b5iC1 ALA 134 H 0.24 0.04 0.12 -0.55 8.40 8.25 2b5iC1 ALA 134 HA 0.08 0.07 0.24 -0.75 4.34 3.98 2b5iC1 ALA 134 HB3 0.04 -0.02 -0.10 -0.04 1.41 1.28 2b5iC1 PRO 135 HA 0.20 0.19 0.56 -0.51 4.44 4.89 2b5iC1 PRO 135 HB2 -0.16 -0.03 -0.04 -0.04 2.28 2.02 2b5iC1 PRO 135 HB3 -0.20 0.04 -0.06 -0.04 2.02 1.76 2b5iC1 PRO 135 HG2 -0.21 -0.03 -0.47 -0.04 2.03 1.28 2b5iC1 PRO 135 HG3 0.09 0.04 -0.19 -0.04 2.03 1.93 2b5iC1 PRO 135 HD2 -0.01 0.24 0.23 -0.04 3.68 4.09 2b5iC1 PRO 135 HD3 0.06 0.01 0.13 -0.04 3.65 3.81 2b5iC1 GLU 136 H 0.23 0.84 0.42 -0.55 8.60 9.54 2b5iC1 GLU 136 HA 0.14 0.13 0.87 -0.75 4.29 4.67 2b5iC1 GLU 136 HB2 0.11 0.05 -0.04 -0.04 2.09 2.17 2b5iC1 GLU 136 HB3 0.09 -0.08 0.04 -0.04 1.99 2.01 2b5iC1 GLU 136 HG2 0.12 -0.05 0.06 -0.04 2.34 2.44 2b5iC1 GLU 136 HG3 0.10 0.21 -0.30 -0.04 2.34 2.32 2b5iC1 ASN 137 H 0.11 0.15 0.15 -0.55 8.53 8.39 2b5iC1 ASN 137 HA 0.09 0.05 0.30 -0.75 4.76 4.45 2b5iC1 ASN 137 HB2 0.07 -0.02 -0.02 -0.04 2.88 2.86 2b5iC1 ASN 137 HB3 0.11 0.05 0.01 -0.04 2.79 2.92 2b5iC1 ASN 137 HD21 0.04 -0.01 -0.03 -0.04 7.03 7.00 2b5iC1 ASN 137 HD22 0.06 0.00 -0.04 -0.04 7.74 7.72 2b5iC1 LEU 138 H 0.14 0.01 -0.19 -0.55 8.37 7.79 2b5iC1 LEU 138 HA 0.24 0.41 0.73 -0.75 4.35 4.98 2b5iC1 LEU 138 HB2 0.12 -0.04 0.07 -0.04 1.64 1.75 2b5iC1 LEU 138 HB3 0.11 -0.04 -0.08 -0.04 1.64 1.59 2b5iC1 LEU 138 HG 0.17 0.10 -0.10 -0.04 1.64 1.77 2b5iC1 LEU 138 HD13 0.05 -0.01 -0.19 -0.04 0.93 0.74 2b5iC1 LEU 138 HD23 0.02 0.02 -0.15 -0.04 0.89 0.73 2b5iC1 THR 139 H 0.14 0.54 0.36 -0.55 8.28 8.77 2b5iC1 THR 139 HA 0.09 0.13 0.83 -0.75 4.39 4.69 2b5iC1 THR 139 HB 0.07 0.04 0.07 -0.04 4.32 4.46 2b5iC1 THR 139 HG23 0.07 0.04 -0.17 -0.04 1.22 1.12 2b5iC1 LEU 140 H 0.09 0.18 0.16 -0.55 8.37 8.25 2b5iC1 LEU 140 HA -0.12 0.34 0.87 -0.75 4.35 4.68 2b5iC1 LEU 140 HB2 0.13 0.01 0.02 -0.04 1.64 1.76 2b5iC1 LEU 140 HB3 -0.38 -0.05 -0.09 -0.04 1.64 1.08 2b5iC1 LEU 140 HG -0.21 0.02 -0.30 -0.04 1.64 1.11 2b5iC1 LEU 140 HD13 0.16 0.00 -0.27 -0.04 0.93 0.78 2b5iC1 LEU 140 HD23 -0.87 0.01 -0.22 -0.04 0.89 -0.24 2b5iC1 HIS 141 H -0.23 0.20 0.19 -0.55 8.41 8.02 2b5iC1 HIS 141 HA -0.05 0.07 0.77 -0.75 4.63 4.66 2b5iC1 HIS 141 HB2 -0.03 0.06 -0.03 -0.04 3.26 3.23 2b5iC1 HIS 141 HB3 -0.07 0.04 -0.26 -0.04 3.20 2.87 2b5iC1 HIS 141 HD2 -0.09 -0.01 -0.13 -0.04 6.97 6.70 2b5iC1 HIS 141 HE1 -0.04 0.01 -0.06 -0.04 7.75 7.62 2b5iC1 LYS 142 H -0.07 0.16 0.17 -0.55 8.42 8.13 2b5iC1 LYS 142 HA -0.40 0.23 0.88 -0.75 4.32 4.27 2b5iC1 LYS 142 HB2 -0.03 -0.04 0.09 -0.04 1.87 1.85 2b5iC1 LYS 142 HB3 -0.10 0.30 0.12 -0.04 1.79 2.07 2b5iC1 LYS 142 HG2 -0.22 0.01 -0.05 -0.04 1.46 1.16 2b5iC1 LYS 142 HG3 0.06 -0.07 0.03 -0.04 1.46 1.44 2b5iC1 LYS 142 HD2 0.13 0.04 -0.00 -0.04 1.69 1.82 2b5iC1 LYS 142 HD3 0.49 -0.00 -0.01 -0.04 1.68 2.11 2b5iC1 LYS 142 HE2 0.22 0.00 0.01 -0.04 2.99 3.17 2b5iC1 LYS 142 HE3 0.11 -0.02 0.01 -0.04 2.99 3.05 2b5iC1 LEU 143 H -0.32 0.45 0.29 -0.55 8.37 8.24 2b5iC1 LEU 143 HA -0.12 0.20 0.77 -0.75 4.35 4.44 2b5iC1 LEU 143 HB2 -0.09 -0.02 0.14 -0.04 1.64 1.64 2b5iC1 LEU 143 HB3 -0.16 0.03 0.02 -0.04 1.64 1.49 2b5iC1 LEU 143 HG -0.24 0.04 -0.13 -0.04 1.64 1.27 2b5iC1 LEU 143 HD13 -0.11 -0.01 -0.13 -0.04 0.93 0.64 2b5iC1 LEU 143 HD23 -0.13 0.00 -0.12 -0.04 0.89 0.60 2b5iC1 SER 144 H -0.15 0.43 0.29 -0.55 8.46 8.49 2b5iC1 SER 144 HA -0.04 0.15 0.44 -0.75 4.49 4.28 2b5iC1 SER 144 HB2 -0.06 0.18 0.13 -0.04 3.95 4.16 2b5iC1 SER 144 HB3 -0.09 0.00 -0.05 -0.04 3.93 3.74 2b5iC1 GLU 145 H -0.02 0.20 0.13 -0.55 8.60 8.37 2b5iC1 GLU 145 HA 0.03 0.13 0.52 -0.75 4.29 4.22 2b5iC1 GLU 145 HB2 0.01 0.01 0.08 -0.04 2.09 2.14 2b5iC1 GLU 145 HB3 0.03 0.04 0.13 -0.04 1.99 2.15 2b5iC1 GLU 145 HG2 0.01 -0.06 0.08 -0.04 2.34 2.32 2b5iC1 GLU 145 HG3 0.01 0.03 0.05 -0.04 2.34 2.39 2b5iC1 SER 146 H -0.05 -0.04 -0.41 -0.55 8.46 7.42 2b5iC1 SER 146 HA -0.04 0.22 0.76 -0.75 4.49 4.68 2b5iC1 SER 146 HB2 -0.02 0.01 0.22 -0.04 3.95 4.12 2b5iC1 SER 146 HB3 -0.01 0.02 -0.10 -0.04 3.93 3.79 2b5iC1 GLN 147 H -0.13 0.22 -0.14 -0.55 8.47 7.86 2b5iC1 GLN 147 HA -0.18 0.35 0.83 -0.75 4.36 4.60 2b5iC1 GLN 147 HB2 -0.15 -0.16 0.03 -0.04 2.15 1.83 2b5iC1 GLN 147 HB3 -0.17 0.06 -0.05 -0.04 2.02 1.83 2b5iC1 GLN 147 HG2 -0.10 0.33 0.02 -0.04 2.40 2.61 2b5iC1 GLN 147 HG3 -0.08 -0.18 -0.26 -0.04 2.39 1.83 2b5iC1 GLN 147 HE21 -0.06 0.00 -0.02 -0.04 6.97 6.86 2b5iC1 GLN 147 HE22 -0.06 -0.06 -0.04 -0.04 7.69 7.50 2b5iC1 LEU 148 H -0.32 0.55 0.22 -0.55 8.37 8.28 2b5iC1 LEU 148 HA -0.43 0.28 1.17 -0.75 4.35 4.61 2b5iC1 LEU 148 HB2 -0.60 0.00 -0.10 -0.04 1.64 0.90 2b5iC1 LEU 148 HB3 -0.77 0.01 -0.09 -0.04 1.64 0.75 2b5iC1 LEU 148 HG -0.59 -0.05 -0.23 -0.04 1.64 0.73 2b5iC1 LEU 148 HD13 -0.55 -0.00 -0.13 -0.04 0.93 0.20 2b5iC1 LEU 148 HD23 -1.85 0.01 -0.17 -0.04 0.89 -1.16 2b5iC1 GLU 149 H -0.37 0.53 0.31 -0.55 8.60 8.53 2b5iC1 GLU 149 HA -0.21 0.25 1.01 -0.75 4.29 4.59 2b5iC1 GLU 149 HB2 -0.19 -0.05 -0.15 -0.04 2.09 1.66 2b5iC1 GLU 149 HB3 -0.07 0.02 0.06 -0.04 1.99 1.96 2b5iC1 GLU 149 HG2 -0.04 0.10 -0.36 -0.04 2.34 1.99 2b5iC1 GLU 149 HG3 -0.10 -0.04 -0.16 -0.04 2.34 1.99 2b5iC1 LEU 150 H -0.03 0.65 0.28 -0.55 8.37 8.72 2b5iC1 LEU 150 HA -0.05 0.26 0.87 -0.75 4.35 4.67 2b5iC1 LEU 150 HB2 0.02 -0.03 0.06 -0.04 1.64 1.64 2b5iC1 LEU 150 HB3 0.43 -0.05 0.01 -0.04 1.64 2.00 2b5iC1 LEU 150 HG -0.50 -0.07 -0.12 -0.04 1.64 0.91 2b5iC1 LEU 150 HD13 0.13 -0.01 -0.21 -0.04 0.93 0.80 2b5iC1 LEU 150 HD23 0.07 0.05 -0.14 -0.04 0.89 0.83 2b5iC1 ASN 151 H 0.12 0.73 0.40 -0.55 8.53 9.23 2b5iC1 ASN 151 HA -0.16 0.23 0.91 -0.75 4.76 4.99 2b5iC1 ASN 151 HB2 0.02 -0.03 0.05 -0.04 2.88 2.88 2b5iC1 ASN 151 HB3 -0.08 0.03 0.11 -0.04 2.79 2.82 2b5iC1 ASN 151 HD21 0.05 -0.05 -0.23 -0.04 7.03 6.76 2b5iC1 ASN 151 HD22 0.02 0.03 -0.19 -0.04 7.74 7.57 2b5iC1 TRP 152 H -0.30 0.42 0.26 -0.55 7.97 7.81 2b5iC1 TRP 152 HA 0.05 0.28 0.35 -0.75 4.62 4.55 2b5iC1 TRP 152 HB2 0.05 0.01 0.05 -0.04 3.23 3.30 2b5iC1 TRP 152 HB3 0.05 0.02 -0.18 -0.04 3.23 3.07 2b5iC1 TRP 152 HD1 -0.01 -0.01 -0.40 -0.04 7.22 6.76 2b5iC1 TRP 152 HE1 -0.78 -0.01 -0.23 -0.04 10.20 9.15 2b5iC1 TRP 152 HE3 0.03 -0.05 -0.69 -0.04 7.59 6.84 2b5iC1 TRP 152 HZ2 -0.25 0.03 -0.20 -0.04 7.44 6.99 2b5iC1 TRP 152 HZ3 0.09 -0.05 -0.45 -0.04 7.13 6.68 2b5iC1 TRP 152 HH2 0.09 0.07 -0.39 -0.04 7.19 6.92 2b5iC1 ASN 153 H 0.31 0.87 0.32 -0.55 8.53 9.48 2b5iC1 ASN 153 HA -0.02 0.16 0.88 -0.75 4.76 5.03 2b5iC1 ASN 153 HB2 0.10 -0.08 -0.12 -0.04 2.88 2.74 2b5iC1 ASN 153 HB3 0.04 0.07 -0.06 -0.04 2.79 2.80 2b5iC1 ASN 153 HD21 0.04 -0.03 -0.06 -0.04 7.03 6.94 2b5iC1 ASN 153 HD22 -0.00 0.03 0.05 -0.04 7.74 7.78 2b5iC1 ASN 154 H -0.01 0.28 0.13 -0.55 8.53 8.38 2b5iC1 ASN 154 HA 0.15 0.19 0.68 -0.75 4.76 5.02 2b5iC1 ASN 154 HB2 0.11 0.10 -0.11 -0.04 2.88 2.94 2b5iC1 ASN 154 HB3 0.15 -0.09 -0.08 -0.04 2.79 2.72 2b5iC1 ASN 154 HD21 0.40 -0.02 -0.18 -0.04 7.03 7.19 2b5iC1 ASN 154 HD22 0.23 0.13 -0.15 -0.04 7.74 7.90 2b5iC1 ARG 155 H 0.10 0.15 0.01 -0.55 8.46 8.16 2b5iC1 ARG 155 HA -0.18 0.06 0.23 -0.75 4.34 3.69 2b5iC1 ARG 155 HB2 0.12 -0.13 0.20 -0.04 1.90 2.04 2b5iC1 ARG 155 HB3 -0.54 0.05 0.05 -0.04 1.80 1.32 2b5iC1 ARG 155 HG2 0.07 0.03 0.03 -0.04 1.67 1.76 2b5iC1 ARG 155 HG3 0.30 -0.03 0.05 -0.04 1.67 1.95 2b5iC1 ARG 155 HD2 -0.15 0.00 0.01 -0.04 3.22 3.03 2b5iC1 ARG 155 HD3 -0.19 0.03 -0.00 -0.04 3.22 3.01 2b5iC1 PHE 156 H 0.08 -0.10 0.03 -0.55 8.34 7.80 2b5iC1 PHE 156 HA 0.07 0.36 1.20 -0.75 4.62 5.50 2b5iC1 PHE 156 HB2 0.05 -0.04 0.09 -0.04 3.15 3.21 2b5iC1 PHE 156 HB3 0.05 0.01 -0.03 -0.04 3.06 3.05 2b5iC1 PHE 156 HD2 0.10 0.07 0.02 -0.04 7.28 7.42 2b5iC1 PHE 156 HE2 0.11 -0.00 -0.01 -0.04 7.38 7.43 2b5iC1 PHE 156 HZ 0.08 -0.02 -0.02 -0.04 7.32 7.33 2b5iC1 LEU 157 H 0.16 -0.07 0.07 -0.55 8.37 7.99 2b5iC1 LEU 157 HA 0.14 0.07 0.36 -0.75 4.35 4.17 2b5iC1 LEU 157 HB2 0.13 0.03 -0.08 -0.04 1.64 1.69 2b5iC1 LEU 157 HB3 0.16 -0.07 0.03 -0.04 1.64 1.71 2b5iC1 LEU 157 HG 0.12 -0.10 0.05 -0.04 1.64 1.67 2b5iC1 LEU 157 HD13 -0.02 0.00 -0.13 -0.04 0.93 0.73 2b5iC1 LEU 157 HD23 0.16 0.03 -0.08 -0.04 0.89 0.97 2b5iC1 ASN 158 H 0.07 -0.19 0.09 -0.55 8.53 7.95 2b5iC1 ASN 158 HA 0.10 0.13 0.26 -0.75 4.76 4.49 2b5iC1 ASN 158 HB2 0.07 0.34 0.03 -0.04 2.88 3.28 2b5iC1 ASN 158 HB3 0.13 -0.14 0.07 -0.04 2.79 2.81 2b5iC1 ASN 158 HD21 0.09 -0.01 0.02 -0.04 7.03 7.09 2b5iC1 ASN 158 HD22 0.02 0.04 0.02 -0.04 7.74 7.78 2b5iC1 HIS 159 H 0.29 0.21 0.17 -0.55 8.41 8.53 2b5iC1 HIS 159 HA 0.07 0.18 0.71 -0.75 4.63 4.84 2b5iC1 HIS 159 HB2 -0.14 0.03 0.17 -0.04 3.26 3.28 2b5iC1 HIS 159 HB3 -0.10 0.03 0.16 -0.04 3.20 3.25 2b5iC1 HIS 159 HD2 -0.03 0.02 -0.06 -0.04 6.97 6.85 2b5iC1 HIS 159 HE1 0.02 0.03 -0.02 -0.04 7.75 7.74 2b5iC1 CYS 160 H -0.14 -0.26 -0.35 -0.55 8.50 7.20 2b5iC1 CYS 160 HA -0.35 0.14 0.55 -0.75 4.58 4.16 2b5iC1 CYS 160 HB2 -0.06 -0.12 0.03 -0.04 2.97 2.78 2b5iC1 CYS 160 HB3 -0.43 0.02 0.08 -0.04 2.97 2.59 2b5iC1 LEU 161 H 0.02 0.40 -0.43 -0.55 8.37 7.81 2b5iC1 LEU 161 HA -0.13 0.30 1.07 -0.75 4.35 4.83 2b5iC1 LEU 161 HB2 0.09 0.01 -0.06 -0.04 1.64 1.63 2b5iC1 LEU 161 HB3 -0.19 0.12 -0.14 -0.04 1.64 1.39 2b5iC1 LEU 161 HG 0.03 0.01 -0.14 -0.04 1.64 1.50 2b5iC1 LEU 161 HD13 0.11 -0.03 -0.35 -0.04 0.93 0.62 2b5iC1 LEU 161 HD23 0.16 -0.04 -0.30 -0.04 0.89 0.66 2b5iC1 GLU 162 H -0.23 0.49 0.43 -0.55 8.60 8.75 2b5iC1 GLU 162 HA -0.08 0.20 0.74 -0.75 4.29 4.39 2b5iC1 GLU 162 HB2 0.01 0.02 0.21 -0.04 2.09 2.29 2b5iC1 GLU 162 HB3 -0.10 0.09 0.15 -0.04 1.99 2.09 2b5iC1 GLU 162 HG2 -0.27 -0.02 0.03 -0.04 2.34 2.04 2b5iC1 GLU 162 HG3 0.01 -0.01 -0.34 -0.04 2.34 1.97 2b5iC1 HIS 163 H 0.26 0.72 0.44 -0.55 8.41 9.28 2b5iC1 HIS 163 HA 0.40 0.22 1.14 -0.75 4.63 5.63 2b5iC1 HIS 163 HB2 0.50 -0.02 -0.03 -0.04 3.26 3.66 2b5iC1 HIS 163 HB3 0.23 0.03 -0.00 -0.04 3.20 3.41 2b5iC1 HIS 163 HD2 0.36 0.42 -0.26 -0.04 6.97 7.44 2b5iC1 HIS 163 HE1 0.35 -0.08 -0.23 -0.04 7.75 7.74 2b5iC1 LEU 164 H 0.10 0.67 0.34 -0.55 8.37 8.92 2b5iC1 LEU 164 HA 0.00 0.19 0.88 -0.75 4.35 4.68 2b5iC1 LEU 164 HB2 -1.11 0.01 -0.05 -0.04 1.64 0.46 2b5iC1 LEU 164 HB3 -0.70 -0.07 0.10 -0.04 1.64 0.94 2b5iC1 LEU 164 HG -0.15 0.04 -0.23 -0.04 1.64 1.26 2b5iC1 LEU 164 HD13 -0.11 0.01 -0.10 -0.04 0.93 0.69 2b5iC1 LEU 164 HD23 -0.51 -0.01 -0.11 -0.04 0.89 0.22 2b5iC1 VAL 165 H -0.04 0.68 0.24 -0.55 8.24 8.57 2b5iC1 VAL 165 HA -0.16 0.21 1.02 -0.75 4.13 4.44 2b5iC1 VAL 165 HB -0.44 -0.01 0.13 -0.04 2.12 1.76 2b5iC1 VAL 165 HG13 -0.44 -0.01 -0.20 -0.04 0.97 0.27 2b5iC1 VAL 165 HG23 -0.11 -0.00 -0.16 -0.04 0.95 0.64 2b5iC1 GLN 166 H -0.15 0.75 0.36 -0.55 8.47 8.89 2b5iC1 GLN 166 HA -0.07 0.40 1.08 -0.75 4.36 5.03 2b5iC1 GLN 166 HB2 -1.03 -0.01 0.07 -0.04 2.15 1.14 2b5iC1 GLN 166 HB3 -0.70 -0.03 -0.04 -0.04 2.02 1.20 2b5iC1 GLN 166 HG2 -0.16 0.05 -0.13 -0.04 2.40 2.12 2b5iC1 GLN 166 HG3 -0.13 -0.05 -0.25 -0.04 2.39 1.92 2b5iC1 GLN 166 HE21 -0.18 -0.01 -0.07 -0.04 6.97 6.67 2b5iC1 GLN 166 HE22 -0.09 -0.00 -0.11 -0.04 7.69 7.45 2b5iC1 TYR 167 H -0.03 0.73 0.37 -0.55 8.29 8.81 2b5iC1 TYR 167 HA 0.25 0.32 0.73 -0.75 4.56 5.11 2b5iC1 TYR 167 HB2 -0.52 0.02 0.14 -0.04 3.06 2.67 2b5iC1 TYR 167 HB3 0.10 -0.01 -0.02 -0.04 2.98 3.01 2b5iC1 TYR 167 HD2 0.05 -0.01 -0.23 -0.04 7.15 6.92 2b5iC1 TYR 167 HE2 0.26 -0.00 -0.11 -0.04 6.85 6.96 2b5iC1 ARG 168 H -0.05 0.62 0.41 -0.55 8.46 8.89 2b5iC1 ARG 168 HA -0.20 0.03 0.57 -0.75 4.34 3.99 2b5iC1 ARG 168 HB2 -0.41 0.02 0.16 -0.04 1.90 1.63 2b5iC1 ARG 168 HB3 -0.59 0.05 -0.03 -0.04 1.80 1.19 2b5iC1 ARG 168 HG2 -1.74 -0.04 -0.17 -0.04 1.67 -0.32 2b5iC1 ARG 168 HG3 -0.55 -0.05 -0.19 -0.04 1.67 0.84 2b5iC1 ARG 168 HD2 -0.50 0.09 -0.18 -0.04 3.22 2.59 2b5iC1 ARG 168 HD3 -0.74 0.01 -0.27 -0.04 3.22 2.18 2b5iC1 THR 169 H -0.20 0.09 0.24 -0.55 8.28 7.87 2b5iC1 THR 169 HA -0.32 0.43 1.09 -0.75 4.39 4.83 2b5iC1 THR 169 HB -0.49 0.02 0.09 -0.04 4.32 3.90 2b5iC1 THR 169 HG23 -0.78 0.02 -0.06 -0.04 1.22 0.35 2b5iC1 ASP 170 H -0.05 0.51 0.34 -0.55 8.40 8.65 2b5iC1 ASP 170 HA 0.01 0.13 0.46 -0.75 4.63 4.47 2b5iC1 ASP 170 HB2 0.13 -0.15 0.27 -0.04 2.71 2.92 2b5iC1 ASP 170 HB3 0.27 0.03 0.12 -0.04 2.70 3.08 2b5iC1 TRP 171 H 0.19 -0.17 -1.05 -0.55 7.97 6.39 2b5iC1 TRP 171 HA -0.03 0.21 0.73 -0.75 4.62 4.78 2b5iC1 TRP 171 HB2 -0.09 -0.08 -0.02 -0.04 3.23 2.99 2b5iC1 TRP 171 HB3 -0.04 0.02 0.02 -0.04 3.23 3.19 2b5iC1 TRP 171 HD1 -0.07 -0.19 -0.59 -0.04 7.22 6.34 2b5iC1 TRP 171 HE1 -0.03 0.05 -0.04 -0.04 10.20 10.14 2b5iC1 TRP 171 HE3 -0.02 -0.00 -0.02 -0.04 7.59 7.50 2b5iC1 TRP 171 HZ2 -0.01 0.04 -0.04 -0.04 7.44 7.39 2b5iC1 TRP 171 HZ3 -0.01 -0.00 -0.02 -0.04 7.13 7.05 2b5iC1 TRP 171 HH2 -0.00 -0.00 -0.03 -0.04 7.19 7.11 2b5iC1 ASP 172 H 0.03 0.42 0.07 -0.55 8.40 8.37 2b5iC1 ASP 172 HA 0.03 0.10 0.71 -0.75 4.63 4.72 2b5iC1 ASP 172 HB2 -0.18 0.10 0.21 -0.04 2.71 2.81 2b5iC1 ASP 172 HB3 -0.12 0.05 0.19 -0.04 2.70 2.79 2b5iC1 HIS 173 H 0.02 0.12 0.19 -0.55 8.41 8.19 2b5iC1 HIS 173 HA -0.12 0.19 0.59 -0.75 4.63 4.53 2b5iC1 HIS 173 HB2 -0.06 -0.02 0.08 -0.04 3.26 3.22 2b5iC1 HIS 173 HB3 -0.07 0.01 0.14 -0.04 3.20 3.24 2b5iC1 HIS 173 HD2 -0.05 -0.02 0.02 -0.04 6.97 6.87 2b5iC1 HIS 173 HE1 -0.08 0.08 -0.01 -0.04 7.75 7.70 2b5iC1 SER 174 H -0.13 0.13 -0.17 -0.55 8.46 7.75 2b5iC1 SER 174 HA -0.17 0.13 0.63 -0.75 4.49 4.33 2b5iC1 SER 174 HB2 -0.01 0.09 0.01 -0.04 3.95 4.00 2b5iC1 SER 174 HB3 -0.02 0.10 -0.17 -0.04 3.93 3.81 2b5iC1 TRP 175 H 0.08 0.13 0.09 -0.55 7.97 7.73 2b5iC1 TRP 175 HA -0.20 0.17 0.67 -0.75 4.62 4.51 2b5iC1 TRP 175 HB2 -0.16 -0.04 0.03 -0.04 3.23 3.02 2b5iC1 TRP 175 HB3 -0.22 0.08 -0.08 -0.04 3.23 2.97 2b5iC1 TRP 175 HD1 -0.14 -0.02 -0.01 -0.04 7.22 7.01 2b5iC1 TRP 175 HE1 -0.20 0.01 -0.08 -0.04 10.20 9.89 2b5iC1 TRP 175 HE3 -0.23 -0.02 -0.45 -0.04 7.59 6.85 2b5iC1 TRP 175 HZ2 -0.23 0.00 -0.12 -0.04 7.44 7.06 2b5iC1 TRP 175 HZ3 -0.19 0.14 -0.33 -0.04 7.13 6.72 2b5iC1 TRP 175 HH2 -0.19 -0.00 -0.20 -0.04 7.19 6.76 2b5iC1 THR 176 H -0.23 0.87 0.47 -0.55 8.28 8.85 2b5iC1 THR 176 HA -0.11 0.07 0.82 -0.75 4.39 4.42 2b5iC1 THR 176 HB -1.29 0.00 0.20 -0.04 4.32 3.19 2b5iC1 THR 176 HG23 -0.08 0.01 -0.01 -0.04 1.22 1.10 2b5iC1 GLU 177 H -0.03 0.17 0.19 -0.55 8.60 8.39 2b5iC1 GLU 177 HA -0.04 0.48 1.19 -0.75 4.29 5.16 2b5iC1 GLU 177 HB2 -0.05 0.01 0.01 -0.04 2.09 2.02 2b5iC1 GLU 177 HB3 -0.02 -0.02 -0.14 -0.04 1.99 1.76 2b5iC1 GLU 177 HG2 0.00 -0.02 0.04 -0.04 2.34 2.33 2b5iC1 GLU 177 HG3 0.01 -0.01 -0.21 -0.04 2.34 2.09 2b5iC1 GLN 178 H -0.03 0.52 0.28 -0.55 8.47 8.70 2b5iC1 GLN 178 HA 0.10 0.06 0.81 -0.75 4.36 4.57 2b5iC1 GLN 178 HB2 0.25 0.05 -0.11 -0.04 2.15 2.29 2b5iC1 GLN 178 HB3 -0.07 -0.03 0.02 -0.04 2.02 1.90 2b5iC1 GLN 178 HG2 0.78 -0.04 -0.03 -0.04 2.40 3.07 2b5iC1 GLN 178 HG3 0.30 0.09 -0.29 -0.04 2.39 2.44 2b5iC1 GLN 178 HE21 0.14 -0.10 0.09 -0.04 6.97 7.06 2b5iC1 GLN 178 HE22 0.21 0.21 0.09 -0.04 7.69 8.16 2b5iC1 SER 179 H 0.11 0.10 0.17 -0.55 8.46 8.29 2b5iC1 SER 179 HA 0.16 0.24 0.80 -0.75 4.49 4.93 2b5iC1 SER 179 HB2 0.12 -0.02 0.14 -0.04 3.95 4.15 2b5iC1 SER 179 HB3 0.11 -0.04 0.16 -0.04 3.93 4.11 2b5iC1 VAL 180 H 0.26 0.65 0.43 -0.55 8.24 9.03 2b5iC1 VAL 180 HA 0.21 0.06 0.96 -0.75 4.13 4.60 2b5iC1 VAL 180 HB 0.47 -0.09 0.03 -0.04 2.12 2.49 2b5iC1 VAL 180 HG13 0.42 0.02 0.03 -0.04 0.97 1.40 2b5iC1 VAL 180 HG23 0.39 -0.01 -0.21 -0.04 0.95 1.09 2b5iC1 ASP 181 H 0.09 0.07 0.19 -0.55 8.40 8.21 2b5iC1 ASP 181 HA 0.02 0.16 0.76 -0.75 4.63 4.82 2b5iC1 ASP 181 HB2 -0.41 -0.05 0.27 -0.04 2.71 2.48 2b5iC1 ASP 181 HB3 -0.12 0.03 0.15 -0.04 2.70 2.71 2b5iC1 TYR 182 H -0.43 0.06 0.19 -0.55 8.29 7.55 2b5iC1 TYR 182 HA 0.27 0.29 0.38 -0.75 4.56 4.75 2b5iC1 TYR 182 HB2 0.16 -0.06 0.14 -0.04 3.06 3.25 2b5iC1 TYR 182 HB3 0.10 0.13 0.23 -0.04 2.98 3.40 2b5iC1 TYR 182 HD2 0.06 0.10 -0.13 -0.04 7.15 7.13 2b5iC1 TYR 182 HE2 0.03 -0.00 0.02 -0.04 6.85 6.86 2b5iC1 ARG 183 H 0.14 -0.02 -0.37 -0.55 8.46 7.65 2b5iC1 ARG 183 HA -0.06 0.07 0.65 -0.75 4.34 4.24 2b5iC1 ARG 183 HB2 0.00 -0.00 0.14 -0.04 1.90 2.00 2b5iC1 ARG 183 HB3 -0.11 -0.00 0.01 -0.04 1.80 1.66 2b5iC1 ARG 183 HG2 0.01 0.02 0.02 -0.04 1.67 1.67 2b5iC1 ARG 183 HG3 0.15 0.01 0.01 -0.04 1.67 1.80 2b5iC1 ARG 183 HD2 0.07 -0.00 0.02 -0.04 3.22 3.26 2b5iC1 ARG 183 HD3 0.00 -0.05 0.05 -0.04 3.22 3.18 2b5iC1 HIS 184 H -1.09 0.18 -0.08 -0.55 8.41 6.88 2b5iC1 HIS 184 HA -0.55 0.22 0.53 -0.75 4.63 4.07 2b5iC1 HIS 184 HB2 -1.73 -0.03 0.06 -0.04 3.26 1.52 2b5iC1 HIS 184 HB3 -0.46 0.04 -0.09 -0.04 3.20 2.64 2b5iC1 HIS 184 HD2 -0.47 0.33 0.23 -0.04 6.97 7.01 2b5iC1 HIS 184 HE1 -0.03 -0.05 0.05 -0.04 7.75 7.68 2b5iC1 LYS 185 H -0.33 0.35 -0.82 -0.55 8.42 7.06 2b5iC1 LYS 185 HA -0.46 0.29 0.81 -0.75 4.32 4.20 2b5iC1 LYS 185 HB2 -0.15 -0.06 -0.11 -0.04 1.87 1.51 2b5iC1 LYS 185 HB3 -0.13 -0.02 -0.05 -0.04 1.79 1.55 2b5iC1 LYS 185 HG2 -0.29 0.09 -0.07 -0.04 1.46 1.14 2b5iC1 LYS 185 HG3 -0.39 -0.11 -0.23 -0.04 1.46 0.69 2b5iC1 LYS 185 HD2 -0.12 -0.00 -0.09 -0.04 1.69 1.44 2b5iC1 LYS 185 HD3 -0.15 0.01 -0.07 -0.04 1.68 1.42 2b5iC1 LYS 185 HE2 -0.16 -0.03 -0.05 -0.04 2.99 2.70 2b5iC1 LYS 185 HE3 -0.10 -0.01 -0.07 -0.04 2.99 2.77 2b5iC1 PHE 186 H 0.11 0.54 0.19 -0.55 8.34 8.63 2b5iC1 PHE 186 HA 0.08 0.07 0.45 -0.75 4.62 4.48 2b5iC1 PHE 186 HB2 0.39 0.13 -0.10 -0.04 3.15 3.54 2b5iC1 PHE 186 HB3 0.29 -0.06 -0.01 -0.04 3.06 3.25 2b5iC1 PHE 186 HD2 0.10 -0.03 -0.11 -0.04 7.28 7.20 2b5iC1 PHE 186 HE2 0.05 -0.05 -0.13 -0.04 7.38 7.20 2b5iC1 PHE 186 HZ 0.25 -0.04 -0.11 -0.04 7.32 7.38 2b5iC1 SER 187 H -0.40 0.16 0.07 -0.55 8.46 7.75 2b5iC1 SER 187 HA -0.33 0.15 0.77 -0.75 4.49 4.33 2b5iC1 SER 187 HB2 -0.29 -0.00 0.10 -0.04 3.95 3.72 2b5iC1 SER 187 HB3 -0.23 0.01 -0.07 -0.04 3.93 3.60 2b5iC1 LEU 188 H -0.36 0.85 0.32 -0.55 8.37 8.63 2b5iC1 LEU 188 HA -0.29 0.22 0.81 -0.75 4.35 4.33 2b5iC1 LEU 188 HB2 -0.19 0.03 -0.07 -0.04 1.64 1.37 2b5iC1 LEU 188 HB3 -0.28 -0.13 0.13 -0.04 1.64 1.32 2b5iC1 LEU 188 HG -0.15 -0.06 -0.19 -0.04 1.64 1.20 2b5iC1 LEU 188 HD13 -0.07 0.02 0.00 -0.04 0.93 0.84 2b5iC1 LEU 188 HD23 -0.19 -0.01 -0.11 -0.04 0.89 0.54 2b5iC1 PRO 189 HA -0.13 0.04 0.44 -0.51 4.44 4.28 2b5iC1 PRO 189 HB2 -0.06 0.03 0.01 -0.04 2.28 2.22 2b5iC1 PRO 189 HB3 -0.09 0.00 0.04 -0.04 2.02 1.92 2b5iC1 PRO 189 HG2 -0.04 0.04 -0.01 -0.04 2.03 1.98 2b5iC1 PRO 189 HG3 -0.06 0.05 0.01 -0.04 2.03 1.99 2b5iC1 PRO 189 HD2 -0.11 0.12 0.15 -0.04 3.68 3.81 2b5iC1 PRO 189 HD3 -0.19 0.23 -0.15 -0.04 3.65 3.49 2b5iC1 SER 190 H -0.07 0.10 -0.33 -0.55 8.46 7.61 2b5iC1 SER 190 HA -0.04 0.25 0.70 -0.75 4.49 4.64 2b5iC1 SER 190 HB2 -0.01 0.08 -0.08 -0.04 3.95 3.89 2b5iC1 SER 190 HB3 0.01 -0.06 0.05 -0.04 3.93 3.89 2b5iC1 VAL 191 H -0.06 0.44 0.15 -0.55 8.24 8.22 2b5iC1 VAL 191 HA 0.05 0.15 0.86 -0.75 4.13 4.44 2b5iC1 VAL 191 HB -0.51 0.01 -0.05 -0.04 2.12 1.53 2b5iC1 VAL 191 HG13 -0.28 0.04 -0.31 -0.04 0.97 0.38 2b5iC1 VAL 191 HG23 -0.13 -0.02 -0.29 -0.04 0.95 0.47 2b5iC1 ASP 192 H 0.36 0.18 0.09 -0.55 8.40 8.48 2b5iC1 ASP 192 HA 0.05 0.13 0.82 -0.75 4.63 4.88 2b5iC1 ASP 192 HB2 0.02 0.07 0.03 -0.04 2.71 2.79 2b5iC1 ASP 192 HB3 -0.01 -0.04 0.15 -0.04 2.70 2.76 2b5iC1 GLY 193 H 0.07 0.21 0.14 -0.55 8.43 8.31 2b5iC1 GLY 193 HA2 0.18 0.11 0.41 -0.51 4.01 4.20 2b5iC1 GLY 193 HA3 0.08 0.04 0.33 -0.51 4.01 3.95 2b5iC1 GLN 194 H -0.03 -0.01 -0.19 -0.55 8.47 7.69 2b5iC1 GLN 194 HA -0.03 0.12 0.46 -0.75 4.36 4.17 2b5iC1 GLN 194 HB2 -0.19 -0.03 -0.03 -0.04 2.15 1.87 2b5iC1 GLN 194 HB3 -0.06 0.03 0.06 -0.04 2.02 2.01 2b5iC1 GLN 194 HG2 -0.03 -0.10 0.04 -0.04 2.40 2.28 2b5iC1 GLN 194 HG3 -0.03 0.02 0.01 -0.04 2.39 2.35 2b5iC1 GLN 194 HE21 0.01 0.01 -0.01 -0.04 6.97 6.95 2b5iC1 GLN 194 HE22 0.01 -0.00 -0.00 -0.04 7.69 7.66 2b5iC1 LYS 195 H -0.09 0.20 -0.39 -0.55 8.42 7.59 2b5iC1 LYS 195 HA -0.36 0.14 0.77 -0.75 4.32 4.11 2b5iC1 LYS 195 HB2 -0.28 0.07 0.05 -0.04 1.87 1.66 2b5iC1 LYS 195 HB3 -0.56 -0.09 0.03 -0.04 1.79 1.13 2b5iC1 LYS 195 HG2 -1.98 0.04 -0.06 -0.04 1.46 -0.58 2b5iC1 LYS 195 HG3 -0.86 -0.08 -0.14 -0.04 1.46 0.34 2b5iC1 LYS 195 HD2 -0.36 -0.02 -0.00 -0.04 1.69 1.26 2b5iC1 LYS 195 HD3 -0.53 -0.05 -0.02 -0.04 1.68 1.03 2b5iC1 LYS 195 HE2 -0.93 0.04 -0.05 -0.04 2.99 2.01 2b5iC1 LYS 195 HE3 -0.57 -0.02 -0.04 -0.04 2.99 2.31 2b5iC1 ARG 196 H -0.08 0.03 0.20 -0.55 8.46 8.06 2b5iC1 ARG 196 HA 0.17 0.42 1.01 -0.75 4.34 5.18 2b5iC1 ARG 196 HB2 0.04 0.05 0.04 -0.04 1.90 1.99 2b5iC1 ARG 196 HB3 0.04 -0.11 0.18 -0.04 1.80 1.88 2b5iC1 ARG 196 HG2 0.13 0.05 -0.35 -0.04 1.67 1.46 2b5iC1 ARG 196 HG3 0.10 0.00 0.01 -0.04 1.67 1.74 2b5iC1 ARG 196 HD2 -0.01 0.00 -0.02 -0.04 3.22 3.15 2b5iC1 ARG 196 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.14 2b5iC1 TYR 197 H 0.51 0.76 0.20 -0.55 8.29 9.21 2b5iC1 TYR 197 HA -0.03 0.20 0.95 -0.75 4.56 4.92 2b5iC1 TYR 197 HB2 0.34 -0.07 0.08 -0.04 3.06 3.38 2b5iC1 TYR 197 HB3 -0.53 0.05 -0.06 -0.04 2.98 2.39 2b5iC1 TYR 197 HD2 0.03 0.12 -0.11 -0.04 7.15 7.15 2b5iC1 TYR 197 HE2 0.06 0.21 -0.02 -0.04 6.85 7.05 2b5iC1 THR 198 H -0.09 0.77 0.43 -0.55 8.28 8.85 2b5iC1 THR 198 HA 0.09 0.30 0.85 -0.75 4.39 4.87 2b5iC1 THR 198 HB -0.04 -0.04 0.09 -0.04 4.32 4.30 2b5iC1 THR 198 HG23 0.15 0.00 -0.14 -0.04 1.22 1.19 2b5iC1 PHE 199 H 0.21 0.77 0.35 -0.55 8.34 9.11 2b5iC1 PHE 199 HA 0.22 0.29 1.12 -0.75 4.62 5.50 2b5iC1 PHE 199 HB2 0.06 -0.05 0.01 -0.04 3.15 3.14 2b5iC1 PHE 199 HB3 0.05 0.04 -0.03 -0.04 3.06 3.08 2b5iC1 PHE 199 HD2 0.13 0.09 -0.21 -0.04 7.28 7.24 2b5iC1 PHE 199 HE2 -0.04 -0.02 -0.18 -0.04 7.38 7.09 2b5iC1 PHE 199 HZ -0.35 -0.03 -0.15 -0.04 7.32 6.75 2b5iC1 ARG 200 H -0.04 0.80 0.40 -0.55 8.46 9.06 2b5iC1 ARG 200 HA -0.05 0.13 0.34 -0.75 4.34 4.01 2b5iC1 ARG 200 HB2 -0.19 0.05 0.03 -0.04 1.90 1.75 2b5iC1 ARG 200 HB3 -0.28 0.03 -0.05 -0.04 1.80 1.46 2b5iC1 ARG 200 HG2 -1.24 0.01 -0.01 -0.04 1.67 0.38 2b5iC1 ARG 200 HG3 -1.57 -0.02 -0.22 -0.04 1.67 -0.19 2b5iC1 ARG 200 HD2 -1.10 0.06 -0.08 -0.04 3.22 2.06 2b5iC1 ARG 200 HD3 -1.20 -0.01 -0.13 -0.04 3.22 1.84 2b5iC1 VAL 201 H 0.00 0.23 0.17 -0.55 8.24 8.10 2b5iC1 VAL 201 HA -0.05 0.35 1.12 -0.75 4.13 4.79 2b5iC1 VAL 201 HB -0.64 -0.05 -0.02 -0.04 2.12 1.36 2b5iC1 VAL 201 HG13 -1.14 0.02 -0.17 -0.04 0.97 -0.36 2b5iC1 VAL 201 HG23 -0.82 -0.01 -0.30 -0.04 0.95 -0.21 2b5iC1 ARG 202 H -0.19 0.53 0.35 -0.55 8.46 8.60 2b5iC1 ARG 202 HA -0.15 0.19 0.59 -0.75 4.34 4.23 2b5iC1 ARG 202 HB2 -0.43 0.14 -0.04 -0.04 1.90 1.53 2b5iC1 ARG 202 HB3 -1.21 -0.05 -0.14 -0.04 1.80 0.35 2b5iC1 ARG 202 HG2 -1.31 -0.04 0.03 -0.04 1.67 0.31 2b5iC1 ARG 202 HG3 -0.54 -0.01 -0.20 -0.04 1.67 0.87 2b5iC1 ARG 202 HD2 -0.91 0.17 -0.08 -0.04 3.22 2.36 2b5iC1 ARG 202 HD3 -2.92 -0.05 -0.11 -0.04 3.22 0.10 2b5iC1 SER 203 H 0.07 0.19 0.18 -0.55 8.46 8.35 2b5iC1 SER 203 HA 0.26 0.35 1.14 -0.75 4.49 5.48 2b5iC1 SER 203 HB2 0.14 -0.01 -0.05 -0.04 3.95 3.99 2b5iC1 SER 203 HB3 0.10 0.00 0.04 -0.04 3.93 4.03 2b5iC1 ARG 204 H -0.13 0.49 0.33 -0.55 8.46 8.59 2b5iC1 ARG 204 HA -0.24 0.14 0.81 -0.75 4.34 4.29 2b5iC1 ARG 204 HB2 -1.36 -0.02 -0.46 -0.04 1.90 0.01 2b5iC1 ARG 204 HB3 -0.78 -0.02 -0.09 -0.04 1.80 0.87 2b5iC1 ARG 204 HG2 -0.52 -0.04 -0.32 -0.04 1.67 0.74 2b5iC1 ARG 204 HG3 -1.04 0.12 -0.48 -0.04 1.67 0.22 2b5iC1 ARG 204 HD2 -1.62 -0.08 -0.24 -0.04 3.22 1.23 2b5iC1 ARG 204 HD3 -0.63 -0.00 -0.24 -0.04 3.22 2.31 2b5iC1 PHE 205 H -0.06 0.30 0.08 -0.55 8.34 8.10 2b5iC1 PHE 205 HA -0.15 0.29 0.69 -0.75 4.62 4.69 2b5iC1 PHE 205 HB2 -0.17 -0.07 -0.00 -0.04 3.15 2.87 2b5iC1 PHE 205 HB3 -0.17 0.06 0.22 -0.04 3.06 3.13 2b5iC1 PHE 205 HD2 -0.12 0.05 0.03 -0.04 7.28 7.20 2b5iC1 PHE 205 HE2 -0.08 -0.02 -0.01 -0.04 7.38 7.24 2b5iC1 PHE 205 HZ -0.00 0.03 -0.03 -0.04 7.32 7.28 2b5iC1 ASN 206 H -0.26 0.53 0.20 -0.55 8.53 8.45 2b5iC1 ASN 206 HA -0.22 0.43 0.65 -0.75 4.76 4.86 2b5iC1 ASN 206 HB2 -0.21 0.09 -0.28 -0.04 2.88 2.45 2b5iC1 ASN 206 HB3 -0.30 -0.04 -0.26 -0.04 2.79 2.14 2b5iC1 ASN 206 HD21 -0.11 -0.04 -0.07 -0.04 7.03 6.76 2b5iC1 ASN 206 HD22 -0.19 -0.04 -0.20 -0.04 7.74 7.27 2b5iC1 PRO 207 HA -0.14 0.33 0.52 -0.51 4.44 4.64 2b5iC1 PRO 207 HB2 -0.06 0.03 0.09 -0.04 2.28 2.29 2b5iC1 PRO 207 HB3 -0.08 0.03 0.12 -0.04 2.02 2.05 2b5iC1 PRO 207 HG2 -0.06 0.02 -0.01 -0.04 2.03 1.95 2b5iC1 PRO 207 HG3 -0.05 0.02 0.03 -0.04 2.03 1.99 2b5iC1 PRO 207 HD2 -0.09 0.06 0.41 -0.04 3.68 4.03 2b5iC1 PRO 207 HD3 -0.09 0.12 -0.11 -0.04 3.65 3.52 2b5iC1 LEU 208 H -0.17 0.18 -0.16 -0.55 8.37 7.68 2b5iC1 LEU 208 HA -0.06 0.15 0.36 -0.75 4.35 4.04 2b5iC1 LEU 208 HB2 -0.09 0.07 0.08 -0.04 1.64 1.66 2b5iC1 LEU 208 HB3 -0.02 -0.00 -0.02 -0.04 1.64 1.55 2b5iC1 LEU 208 HG 0.01 -0.01 0.02 -0.04 1.64 1.62 2b5iC1 LEU 208 HD13 0.21 0.04 0.05 -0.04 0.93 1.19 2b5iC1 LEU 208 HD23 0.02 0.00 -0.03 -0.04 0.89 0.83 2b5iC1 CYS 209 H -0.39 0.07 -0.04 -0.55 8.50 7.59 2b5iC1 CYS 209 HA -0.10 0.23 0.86 -0.75 4.58 4.80 2b5iC1 CYS 209 HB2 -0.94 0.04 0.01 -0.04 2.97 2.03 2b5iC1 CYS 209 HB3 -0.10 -0.01 0.10 -0.04 2.97 2.92 2b5iC1 GLY 210 H -0.30 0.18 -0.18 -0.55 8.43 7.59 2b5iC1 GLY 210 HA2 0.06 -0.03 0.24 -0.51 4.01 3.77 2b5iC1 GLY 210 HA3 0.08 0.26 0.42 -0.51 4.01 4.27 2b5iC1 SER 211 H 0.01 0.07 -0.07 -0.55 8.46 7.93 2b5iC1 SER 211 HA -0.09 0.18 0.96 -0.75 4.49 4.78 2b5iC1 SER 211 HB2 -0.03 -0.06 0.15 -0.04 3.95 3.97 2b5iC1 SER 211 HB3 -0.05 0.04 0.17 -0.04 3.93 4.04 2b5iC1 ALA 212 H -0.03 0.52 0.01 -0.55 8.40 8.36 2b5iC1 ALA 212 HA -0.04 0.23 0.61 -0.75 4.34 4.38 2b5iC1 ALA 212 HB3 -0.04 -0.04 0.04 -0.04 1.41 1.33 2b5iC1 GLN 213 H -0.12 0.16 0.29 -0.55 8.47 8.25 2b5iC1 GLN 213 HA -0.24 0.15 0.70 -0.75 4.36 4.22 2b5iC1 GLN 213 HB2 -0.36 -0.01 0.14 -0.04 2.15 1.87 2b5iC1 GLN 213 HB3 -0.25 -0.03 0.07 -0.04 2.02 1.78 2b5iC1 GLN 213 HG2 -0.11 0.01 0.01 -0.04 2.40 2.27 2b5iC1 GLN 213 HG3 -0.11 0.09 0.06 -0.04 2.39 2.39 2b5iC1 GLN 213 HE21 -0.04 -0.03 0.03 -0.04 6.97 6.88 2b5iC1 GLN 213 HE22 -0.05 0.01 0.02 -0.04 7.69 7.63 2b5iC1 HIS 214 H -0.11 0.03 0.09 -0.55 8.41 7.87 2b5iC1 HIS 214 HA -0.07 0.10 0.55 -0.75 4.63 4.46 2b5iC1 HIS 214 HB2 -0.13 0.00 0.04 -0.04 3.26 3.14 2b5iC1 HIS 214 HB3 -0.17 0.10 -0.03 -0.04 3.20 3.06 2b5iC1 HIS 214 HD2 -0.00 0.02 -0.02 -0.04 6.97 6.92 2b5iC1 HIS 214 HE1 0.20 0.01 0.03 -0.04 7.75 7.94 2b5iC1 TRP 215 H 0.21 0.09 0.16 -0.55 7.97 7.89 2b5iC1 TRP 215 HA -0.13 0.14 0.60 -0.75 4.62 4.47 2b5iC1 TRP 215 HB2 -0.27 -0.05 0.07 -0.04 3.23 2.94 2b5iC1 TRP 215 HB3 -0.35 0.06 0.02 -0.04 3.23 2.91 2b5iC1 TRP 215 HD1 -0.12 -0.03 0.04 -0.04 7.22 7.06 2b5iC1 TRP 215 HE1 -0.08 -0.01 -0.05 -0.04 10.20 10.02 2b5iC1 TRP 215 HE3 -0.22 0.01 -0.48 -0.04 7.59 6.86 2b5iC1 TRP 215 HZ2 -0.05 -0.02 -0.12 -0.04 7.44 7.21 2b5iC1 TRP 215 HZ3 -0.09 -0.01 -0.32 -0.04 7.13 6.67 2b5iC1 TRP 215 HH2 -0.04 0.01 -0.27 -0.04 7.19 6.85 2b5iC1 SER 216 H 0.05 0.85 0.40 -0.55 8.46 9.21 2b5iC1 SER 216 HA -0.02 0.04 0.59 -0.75 4.49 4.35 2b5iC1 SER 216 HB2 0.05 -0.03 -0.10 -0.04 3.95 3.83 2b5iC1 SER 216 HB3 0.02 -0.02 0.05 -0.04 3.93 3.94 2b5iC1 GLU 217 H 0.01 0.05 0.14 -0.55 8.60 8.25 2b5iC1 GLU 217 HA -0.16 0.09 0.65 -0.75 4.29 4.12 2b5iC1 GLU 217 HB2 0.03 -0.07 0.13 -0.04 2.09 2.14 2b5iC1 GLU 217 HB3 0.01 0.09 0.11 -0.04 1.99 2.16 2b5iC1 GLU 217 HG2 -0.02 0.03 0.06 -0.04 2.34 2.38 2b5iC1 GLU 217 HG3 0.02 -0.02 0.06 -0.04 2.34 2.36 2b5iC1 TRP 218 H 0.02 0.05 0.13 -0.55 7.97 7.62 2b5iC1 TRP 218 HA -0.14 0.09 0.49 -0.75 4.62 4.31 2b5iC1 TRP 218 HB2 -0.14 -0.05 0.12 -0.04 3.23 3.11 2b5iC1 TRP 218 HB3 -0.19 0.12 0.01 -0.04 3.23 3.13 2b5iC1 TRP 218 HD1 -0.14 -0.02 0.02 -0.04 7.22 7.04 2b5iC1 TRP 218 HE1 -0.24 -0.01 -0.04 -0.04 10.20 9.87 2b5iC1 TRP 218 HE3 -0.30 0.02 -0.44 -0.04 7.59 6.83 2b5iC1 TRP 218 HZ2 -0.45 -0.01 -0.09 -0.04 7.44 6.85 2b5iC1 TRP 218 HZ3 -0.40 0.11 -0.20 -0.04 7.13 6.59 2b5iC1 TRP 218 HH2 -0.51 -0.02 -0.18 -0.04 7.19 6.44 2b5iC1 SER 219 H 0.14 0.56 0.34 -0.55 8.46 8.94 2b5iC1 SER 219 HA -0.02 0.08 0.59 -0.75 4.49 4.38 2b5iC1 SER 219 HB2 0.05 -0.01 0.11 -0.04 3.95 4.06 2b5iC1 SER 219 HB3 -0.02 0.04 0.18 -0.04 3.93 4.09 2b5iC1 HIS 220 H 0.01 0.07 0.16 -0.55 8.41 8.11 2b5iC1 HIS 220 HA 0.05 0.11 0.71 -0.75 4.63 4.74 2b5iC1 HIS 220 HB2 0.05 -0.07 0.13 -0.04 3.26 3.33 2b5iC1 HIS 220 HB3 0.05 0.09 0.10 -0.04 3.20 3.40 2b5iC1 HIS 220 HD2 0.04 -0.03 0.11 -0.04 6.97 7.04 2b5iC1 HIS 220 HE1 0.02 -0.02 0.02 -0.04 7.75 7.73 2b5iC1 PRO 221 HA -0.00 0.27 0.68 -0.51 4.44 4.88 2b5iC1 PRO 221 HB2 -0.07 -0.01 -0.04 -0.04 2.28 2.12 2b5iC1 PRO 221 HB3 0.02 -0.01 0.04 -0.04 2.02 2.03 2b5iC1 PRO 221 HG2 0.16 -0.01 0.06 -0.04 2.03 2.19 2b5iC1 PRO 221 HG3 0.11 0.01 0.05 -0.04 2.03 2.16 2b5iC1 PRO 221 HD2 0.16 0.01 0.26 -0.04 3.68 4.07 2b5iC1 PRO 221 HD3 0.04 0.22 0.21 -0.04 3.65 4.08 2b5iC1 ILE 222 H 0.01 0.55 0.37 -0.55 8.25 8.64 2b5iC1 ILE 222 HA -0.07 0.17 0.68 -0.75 4.18 4.20 2b5iC1 ILE 222 HB 0.14 -0.04 0.10 -0.04 1.89 2.05 2b5iC1 ILE 222 HG12 0.13 0.03 -0.08 -0.04 1.49 1.52 2b5iC1 ILE 222 HG13 0.25 -0.08 -0.32 -0.04 1.21 1.02 2b5iC1 ILE 222 HG23 0.10 0.07 -0.16 -0.04 0.93 0.90 2b5iC1 ILE 222 HD13 0.08 0.02 -0.34 -0.04 0.88 0.59 2b5iC1 HIS 223 H 0.23 0.22 0.18 -0.55 8.41 8.49 2b5iC1 HIS 223 HA 0.33 0.36 1.07 -0.75 4.63 5.64 2b5iC1 HIS 223 HB2 0.13 -0.05 0.02 -0.04 3.26 3.32 2b5iC1 HIS 223 HB3 0.15 0.07 0.07 -0.04 3.20 3.45 2b5iC1 HIS 223 HD2 0.11 0.01 -0.06 -0.04 6.97 6.98 2b5iC1 HIS 223 HE1 0.09 -0.01 -0.12 -0.04 7.75 7.67 2b5iC1 TRP 224 H 0.54 0.58 0.21 -0.55 7.97 8.75 2b5iC1 TRP 224 HA 0.16 0.23 0.64 -0.75 4.62 4.89 2b5iC1 TRP 224 HB2 0.25 0.03 -0.17 -0.04 3.23 3.30 2b5iC1 TRP 224 HB3 0.30 -0.06 0.05 -0.04 3.23 3.47 2b5iC1 TRP 224 HD1 0.00 0.02 -0.02 -0.04 7.22 7.19 2b5iC1 TRP 224 HE1 -0.04 0.01 -0.08 -0.04 10.20 10.05 2b5iC1 TRP 224 HE3 0.05 0.06 -0.03 -0.04 7.59 7.63 2b5iC1 TRP 224 HZ2 -0.03 0.02 -0.05 -0.04 7.44 7.35 2b5iC1 TRP 224 HZ3 0.02 0.05 -0.07 -0.04 7.13 7.08 2b5iC1 TRP 224 HH2 -0.01 -0.01 -0.04 -0.04 7.19 7.09