============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. TYR 20 0.840 59.160 30.287 40.002 -99.200 -91.000 PHE 32 1.000 43.598 23.183 51.631 -99.200 -91.000 TYR 44 0.840 46.052 11.852 37.648 -99.200 -91.000 TYR 54 0.840 50.746 13.168 45.956 -99.200 -91.000 PHE 58 1.000 44.747 22.091 37.004 -99.200 -91.000 TRP 60 1.040 37.827 21.284 33.259 -99.200 -91.000 TRP6 60 1.020 39.599 22.158 34.566 -99.200 -91.000 TYR 65 0.840 36.428 25.495 35.196 -99.200 -91.000 HIS 68 0.900 38.611 31.580 37.112 -99.200 -91.000 TYR 73 0.840 45.477 25.678 41.467 -99.200 -91.000 TRP 76 1.040 51.482 27.066 42.966 -99.200 -91.000 TRP6 76 1.020 53.112 26.325 44.511 -99.200 -91.000 HIS 82 0.900 49.317 21.232 23.058 -99.200 -91.000 HIS 89 0.900 34.602 4.359 19.273 -99.200 -91.000 TRP 97 1.040 41.609 24.375 24.810 -99.200 -91.000 TRP6 97 1.020 43.376 25.482 23.697 -99.200 -91.000 PHE 102 1.000 56.282 24.551 39.640 -99.200 -91.000 HIS 104 0.900 56.780 23.433 46.042 -99.200 -91.000 PHE 107 1.000 50.538 21.819 43.495 -99.200 -91.000 PHE 114 1.000 40.316 15.189 47.832 -99.200 -91.000 TYR 130 0.840 40.425 19.480 55.612 -99.200 -91.000 TYR 138 0.840 37.341 27.285 41.425 -99.200 -91.000 TRP 139 1.040 32.081 18.337 43.713 -99.200 -91.000 TRP6 139 1.020 31.008 17.686 45.720 -99.200 -91.000 PHE 140 1.000 26.925 24.219 39.491 -99.200 -91.000 TRP 147 1.040 15.805 15.976 38.135 -99.200 -91.000 TRP6 147 1.020 16.727 13.810 38.347 -99.200 -91.000 TYR 149 0.840 21.255 19.036 31.576 -99.200 -91.000 PHE 165 1.000 33.953 11.106 44.193 -99.200 -91.000 PHE 167 1.000 25.683 3.411 45.339 -99.200 -91.000 TYR 172 0.840 32.430 8.413 54.844 -99.200 -91.000 PHE 181 1.000 28.467 24.430 52.756 -99.200 -91.000 TYR 186 0.840 16.953 12.882 47.490 -99.200 -91.000 TYR 197 0.840 16.929 15.634 43.092 -99.200 -91.000 TYR 203 0.840 18.975 27.832 41.511 -99.200 -91.000 PHE 206 1.000 24.910 24.211 44.531 -99.200 -91.000 TYR 207 0.840 22.708 32.514 41.754 -99.200 -91.000 TYR 213 0.840 33.731 32.163 45.854 -99.200 -91.000 TYR 220 0.840 27.421 25.722 30.164 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r7mA1 ASN 3 HA -0.00 -0.08 0.23 -0.75 4.76 4.15 1r7mA1 ASN 3 HB2 -0.01 0.05 -0.07 -0.04 2.88 2.80 1r7mA1 ASN 3 HB3 -0.01 -0.01 0.05 -0.04 2.79 2.78 1r7mA1 ASN 3 HD21 0.00 -0.03 -0.01 -0.04 7.03 6.96 1r7mA1 ASN 3 HD22 0.00 0.02 -0.07 -0.04 7.74 7.64 1r7mA1 ILE 4 H 0.03 0.11 0.08 -0.55 8.25 7.91 1r7mA1 ILE 4 HA 0.05 0.06 0.57 -0.75 4.18 4.10 1r7mA1 ILE 4 HB 0.17 0.01 0.00 -0.04 1.89 2.03 1r7mA1 ILE 4 HG12 0.03 0.00 -0.03 -0.04 1.49 1.46 1r7mA1 ILE 4 HG13 0.03 -0.01 0.02 -0.04 1.21 1.21 1r7mA1 ILE 4 HG23 0.07 0.02 -0.05 -0.04 0.93 0.94 1r7mA1 ILE 4 HD13 0.04 0.02 -0.12 -0.04 0.88 0.78 1r7mA1 LYS 5 H 0.05 0.12 0.17 -0.55 8.42 8.21 1r7mA1 LYS 5 HA 0.14 0.23 0.84 -0.75 4.32 4.78 1r7mA1 LYS 5 HB2 0.03 0.12 0.06 -0.04 1.87 2.04 1r7mA1 LYS 5 HB3 0.02 -0.14 0.02 -0.04 1.79 1.65 1r7mA1 LYS 5 HG2 0.04 0.11 0.02 -0.04 1.46 1.59 1r7mA1 LYS 5 HG3 0.02 0.03 0.02 -0.04 1.46 1.49 1r7mA1 LYS 5 HD2 0.02 -0.24 0.03 -0.04 1.69 1.46 1r7mA1 LYS 5 HD3 0.07 -0.33 0.22 -0.04 1.68 1.60 1r7mA1 LYS 5 HE2 0.03 0.07 0.04 -0.04 2.99 3.09 1r7mA1 LYS 5 HE3 0.02 0.03 0.02 -0.04 2.99 3.03 1r7mA1 LYS 6 H 0.14 0.23 0.14 -0.55 8.42 8.38 1r7mA1 LYS 6 HA -0.69 0.10 0.32 -0.75 4.32 3.29 1r7mA1 LYS 6 HB2 0.07 0.04 0.14 -0.04 1.87 2.08 1r7mA1 LYS 6 HB3 -0.02 -0.03 0.07 -0.04 1.79 1.76 1r7mA1 LYS 6 HG2 -0.20 -0.11 -0.01 -0.04 1.46 1.10 1r7mA1 LYS 6 HG3 -0.06 0.12 -0.02 -0.04 1.46 1.45 1r7mA1 LYS 6 HD2 -0.00 -0.06 -0.09 -0.04 1.69 1.49 1r7mA1 LYS 6 HD3 0.03 0.10 -0.07 -0.04 1.68 1.70 1r7mA1 LYS 6 HE2 0.08 0.10 -0.14 -0.04 2.99 2.99 1r7mA1 LYS 6 HE3 0.04 -0.16 -0.09 -0.04 2.99 2.74 1r7mA1 ASN 7 H -0.02 0.08 -0.18 -0.55 8.53 7.87 1r7mA1 ASN 7 HA -0.03 0.10 0.34 -0.75 4.76 4.41 1r7mA1 ASN 7 HB2 -0.00 0.01 0.08 -0.04 2.88 2.93 1r7mA1 ASN 7 HB3 -0.01 -0.05 -0.01 -0.04 2.79 2.69 1r7mA1 ASN 7 HD21 0.00 0.01 -0.01 -0.04 7.03 6.99 1r7mA1 ASN 7 HD22 0.00 -0.00 0.02 -0.04 7.74 7.71 1r7mA1 GLN 8 H -0.04 0.35 -0.42 -0.55 8.47 7.81 1r7mA1 GLN 8 HA -0.03 0.08 0.47 -0.75 4.36 4.12 1r7mA1 GLN 8 HB2 -0.02 0.12 0.07 -0.04 2.15 2.28 1r7mA1 GLN 8 HB3 -0.01 -0.04 0.08 -0.04 2.02 2.01 1r7mA1 GLN 8 HG2 -0.00 0.02 0.02 -0.04 2.40 2.40 1r7mA1 GLN 8 HG3 -0.00 -0.08 0.04 -0.04 2.39 2.31 1r7mA1 GLN 8 HE21 0.01 0.04 0.03 -0.04 6.97 7.01 1r7mA1 GLN 8 HE22 0.00 -0.00 0.03 -0.04 7.69 7.68 1r7mA1 VAL 9 H -0.16 0.72 -0.02 -0.55 8.24 8.24 1r7mA1 VAL 9 HA -0.07 0.17 1.15 -0.75 4.13 4.62 1r7mA1 VAL 9 HB -0.15 -0.06 0.08 -0.04 2.12 1.95 1r7mA1 VAL 9 HG13 -0.05 -0.00 -0.32 -0.04 0.97 0.55 1r7mA1 VAL 9 HG23 -0.58 0.04 -0.03 -0.04 0.95 0.34 1r7mA1 MET 10 H -0.10 0.43 0.03 -0.55 8.47 8.28 1r7mA1 MET 10 HA -0.04 0.05 0.37 -0.75 4.52 4.14 1r7mA1 MET 10 HB2 0.00 0.31 0.27 -0.04 2.15 2.69 1r7mA1 MET 10 HB3 -0.05 -0.07 0.08 -0.04 2.03 1.95 1r7mA1 MET 10 HG2 -0.04 0.10 0.01 -0.04 2.63 2.66 1r7mA1 MET 10 HG3 -0.01 -0.02 -0.13 -0.04 2.56 2.36 1r7mA1 MET 10 HE3 0.02 0.04 0.07 -0.04 2.10 2.19 1r7mA1 ASN 11 H -0.03 -0.04 -0.80 -0.55 8.53 7.11 1r7mA1 ASN 11 HA 0.00 0.18 0.65 -0.75 4.76 4.84 1r7mA1 ASN 11 HB2 -0.01 -0.02 -0.14 -0.04 2.88 2.67 1r7mA1 ASN 11 HB3 -0.00 -0.06 0.07 -0.04 2.79 2.76 1r7mA1 ASN 11 HD21 0.01 -0.02 0.02 -0.04 7.03 7.01 1r7mA1 ASN 11 HD22 0.01 -0.06 0.05 -0.04 7.74 7.70 1r7mA1 LEU 12 H -0.02 0.27 0.08 -0.55 8.37 8.15 1r7mA1 LEU 12 HA -0.01 0.06 0.61 -0.75 4.35 4.25 1r7mA1 LEU 12 HB2 -0.03 0.09 0.14 -0.04 1.64 1.79 1r7mA1 LEU 12 HB3 -0.02 -0.13 0.16 -0.04 1.64 1.61 1r7mA1 LEU 12 HG -0.03 -0.06 0.10 -0.04 1.64 1.61 1r7mA1 LEU 12 HD13 -0.03 0.01 0.09 -0.04 0.93 0.96 1r7mA1 LEU 12 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84 1r7mA1 GLY 13 H -0.01 0.03 0.15 -0.55 8.43 8.05 1r7mA1 GLY 13 HA2 0.00 0.15 0.37 -0.51 4.01 4.01 1r7mA1 GLY 13 HA3 -0.00 -0.04 0.30 -0.51 4.01 3.76 1r7mA1 PRO 14 HA 0.01 0.15 0.46 -0.51 4.44 4.55 1r7mA1 PRO 14 HB2 0.01 -0.04 0.09 -0.04 2.28 2.30 1r7mA1 PRO 14 HB3 0.02 0.04 0.08 -0.04 2.02 2.12 1r7mA1 PRO 14 HG2 0.01 0.04 0.08 -0.04 2.03 2.11 1r7mA1 PRO 14 HG3 0.02 0.11 0.07 -0.04 2.03 2.20 1r7mA1 PRO 14 HD2 0.00 0.05 0.19 -0.04 3.68 3.88 1r7mA1 PRO 14 HD3 0.01 0.18 0.20 -0.04 3.65 3.99 1r7mA1 ASN 15 H -0.00 0.11 -0.16 -0.55 8.53 7.93 1r7mA1 ASN 15 HA -0.00 0.18 0.57 -0.75 4.76 4.76 1r7mA1 ASN 15 HB2 -0.00 -0.00 0.06 -0.04 2.88 2.90 1r7mA1 ASN 15 HB3 -0.00 -0.02 0.07 -0.04 2.79 2.80 1r7mA1 ASN 15 HD21 -0.00 0.01 0.04 -0.04 7.03 7.03 1r7mA1 ASN 15 HD22 -0.00 -0.02 0.06 -0.04 7.74 7.74 1r7mA1 SER 16 H -0.01 0.47 -0.81 -0.55 8.46 7.56 1r7mA1 SER 16 HA -0.01 0.05 0.58 -0.75 4.49 4.35 1r7mA1 SER 16 HB2 -0.01 -0.03 0.03 -0.04 3.95 3.90 1r7mA1 SER 16 HB3 -0.02 0.25 0.08 -0.04 3.93 4.19 1r7mA1 LYS 17 H -0.01 0.19 0.20 -0.55 8.42 8.24 1r7mA1 LYS 17 HA -0.00 0.13 0.41 -0.75 4.32 4.09 1r7mA1 LYS 17 HB2 -0.00 0.07 0.15 -0.04 1.87 2.05 1r7mA1 LYS 17 HB3 -0.00 -0.06 0.16 -0.04 1.79 1.85 1r7mA1 LYS 17 HG2 -0.00 0.03 -0.02 -0.04 1.46 1.43 1r7mA1 LYS 17 HG3 0.00 -0.00 -0.22 -0.04 1.46 1.19 1r7mA1 LYS 17 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.66 1r7mA1 LYS 17 HD3 -0.00 0.02 0.03 -0.04 1.68 1.68 1r7mA1 LYS 17 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.96 1r7mA1 LYS 17 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 1r7mA1 LEU 18 H -0.00 0.11 -0.03 -0.55 8.37 7.90 1r7mA1 LEU 18 HA 0.01 0.10 0.40 -0.75 4.35 4.11 1r7mA1 LEU 18 HB2 -0.01 -0.05 0.11 -0.04 1.64 1.66 1r7mA1 LEU 18 HB3 -0.01 0.10 -0.11 -0.04 1.64 1.58 1r7mA1 LEU 18 HG 0.00 -0.01 0.03 -0.04 1.64 1.62 1r7mA1 LEU 18 HD13 -0.00 0.02 -0.00 -0.04 0.93 0.91 1r7mA1 LEU 18 HD23 0.02 0.01 0.02 -0.04 0.89 0.89 1r7mA1 LEU 19 H -0.01 0.06 -0.46 -0.55 8.37 7.41 1r7mA1 LEU 19 HA -0.03 0.06 0.42 -0.75 4.35 4.04 1r7mA1 LEU 19 HB2 -0.04 -0.08 0.11 -0.04 1.64 1.59 1r7mA1 LEU 19 HB3 -0.04 0.15 0.11 -0.04 1.64 1.82 1r7mA1 LEU 19 HG -0.08 0.08 0.04 -0.04 1.64 1.64 1r7mA1 LEU 19 HD13 -0.04 0.04 0.05 -0.04 0.93 0.93 1r7mA1 LEU 19 HD23 -0.18 -0.03 -0.03 -0.04 0.89 0.62 1r7mA1 LYS 20 H -0.02 0.54 -0.03 -0.55 8.42 8.36 1r7mA1 LYS 20 HA -0.03 0.02 0.40 -0.75 4.32 3.96 1r7mA1 LYS 20 HB2 -0.01 0.08 0.12 -0.04 1.87 2.03 1r7mA1 LYS 20 HB3 -0.01 -0.04 0.03 -0.04 1.79 1.73 1r7mA1 LYS 20 HG2 -0.02 -0.03 0.03 -0.04 1.46 1.40 1r7mA1 LYS 20 HG3 -0.02 0.21 0.01 -0.04 1.46 1.62 1r7mA1 LYS 20 HD2 -0.01 -0.02 -0.10 -0.04 1.69 1.51 1r7mA1 LYS 20 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.57 1r7mA1 LYS 20 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1r7mA1 LYS 20 HE3 -0.01 -0.01 -0.13 -0.04 2.99 2.80 1r7mA1 GLU 21 H 0.02 0.37 -0.41 -0.55 8.60 8.03 1r7mA1 GLU 21 HA 0.01 0.04 0.47 -0.75 4.29 4.05 1r7mA1 GLU 21 HB2 0.03 0.10 0.16 -0.04 2.09 2.34 1r7mA1 GLU 21 HB3 0.02 -0.03 0.00 -0.04 1.99 1.94 1r7mA1 GLU 21 HG2 0.00 -0.02 0.00 -0.04 2.34 2.28 1r7mA1 GLU 21 HG3 0.01 0.24 0.01 -0.04 2.34 2.56 1r7mA1 TYR 22 H 0.12 0.48 -0.15 -0.55 8.29 8.19 1r7mA1 TYR 22 HA -0.04 -0.01 0.41 -0.75 4.56 4.17 1r7mA1 TYR 22 HB2 -0.04 -0.05 0.06 -0.04 3.06 2.99 1r7mA1 TYR 22 HB3 -0.09 0.26 0.25 -0.04 2.98 3.37 1r7mA1 TYR 22 HD2 -0.10 0.02 -0.26 -0.04 7.15 6.76 1r7mA1 TYR 22 HE2 0.07 -0.01 -0.03 -0.04 6.85 6.84 1r7mA1 LYS 23 H 0.05 0.55 -0.09 -0.55 8.42 8.38 1r7mA1 LYS 23 HA -0.03 0.02 0.41 -0.75 4.32 3.96 1r7mA1 LYS 23 HB2 -0.01 0.10 0.14 -0.04 1.87 2.06 1r7mA1 LYS 23 HB3 0.14 -0.06 0.07 -0.04 1.79 1.90 1r7mA1 LYS 23 HG2 -0.39 -0.03 0.02 -0.04 1.46 1.02 1r7mA1 LYS 23 HG3 -0.17 0.05 -0.12 -0.04 1.46 1.18 1r7mA1 LYS 23 HD2 -0.45 0.02 0.02 -0.04 1.69 1.25 1r7mA1 LYS 23 HD3 -0.87 -0.04 -0.01 -0.04 1.68 0.72 1r7mA1 LYS 23 HE2 -0.08 -0.03 -0.01 -0.04 2.99 2.82 1r7mA1 LYS 23 HE3 -0.00 -0.02 0.03 -0.04 2.99 2.95 1r7mA1 SER 24 H -0.00 0.41 -0.29 -0.55 8.46 8.03 1r7mA1 SER 24 HA 0.04 0.02 0.43 -0.75 4.49 4.23 1r7mA1 SER 24 HB2 0.00 -0.08 0.11 -0.04 3.95 3.94 1r7mA1 SER 24 HB3 -0.00 0.00 0.15 -0.04 3.93 4.04 1r7mA1 GLN 25 H -0.10 0.34 -0.52 -0.55 8.47 7.64 1r7mA1 GLN 25 HA -0.05 0.01 0.51 -0.75 4.36 4.07 1r7mA1 GLN 25 HB2 -0.28 0.29 0.16 -0.04 2.15 2.27 1r7mA1 GLN 25 HB3 -0.15 -0.11 0.07 -0.04 2.02 1.79 1r7mA1 GLN 25 HG2 -0.05 -0.06 0.06 -0.04 2.40 2.31 1r7mA1 GLN 25 HG3 -0.06 0.25 0.10 -0.04 2.39 2.63 1r7mA1 GLN 25 HE21 -0.04 0.25 0.11 -0.04 6.97 7.24 1r7mA1 GLN 25 HE22 -0.21 0.05 0.06 -0.04 7.69 7.54 1r7mA1 LEU 26 H -0.09 0.38 -0.27 -0.55 8.37 7.84 1r7mA1 LEU 26 HA -0.16 0.00 0.71 -0.75 4.35 4.15 1r7mA1 LEU 26 HB2 -0.22 0.18 0.16 -0.04 1.64 1.72 1r7mA1 LEU 26 HB3 -0.50 -0.10 -0.09 -0.04 1.64 0.90 1r7mA1 LEU 26 HG -0.76 -0.08 -0.02 -0.04 1.64 0.73 1r7mA1 LEU 26 HD13 -0.57 0.06 -0.14 -0.04 0.93 0.25 1r7mA1 LEU 26 HD23 -1.09 -0.01 -0.08 -0.04 0.89 -0.33 1r7mA1 ILE 27 H 0.05 0.04 0.15 -0.55 8.25 7.94 1r7mA1 ILE 27 HA 0.21 0.26 1.00 -0.75 4.18 4.90 1r7mA1 ILE 27 HB 0.05 -0.10 0.16 -0.04 1.89 1.97 1r7mA1 ILE 27 HG12 0.06 0.09 -0.15 -0.04 1.49 1.45 1r7mA1 ILE 27 HG13 0.03 0.10 -0.26 -0.04 1.21 1.04 1r7mA1 ILE 27 HG23 0.06 -0.01 -0.12 -0.04 0.93 0.81 1r7mA1 ILE 27 HD13 0.02 -0.02 -0.01 -0.04 0.88 0.83 1r7mA1 GLU 28 H 0.10 0.14 0.19 -0.55 8.60 8.48 1r7mA1 GLU 28 HA 0.03 0.20 0.97 -0.75 4.29 4.73 1r7mA1 GLU 28 HB2 0.02 -0.02 -0.02 -0.04 2.09 2.03 1r7mA1 GLU 28 HB3 -0.03 0.04 0.11 -0.04 1.99 2.07 1r7mA1 GLU 28 HG2 0.01 0.10 -0.11 -0.04 2.34 2.31 1r7mA1 GLU 28 HG3 0.03 -0.07 -0.24 -0.04 2.34 2.02 1r7mA1 LEU 29 H -0.11 0.18 0.14 -0.55 8.37 8.03 1r7mA1 LEU 29 HA 0.15 0.07 0.53 -0.75 4.35 4.35 1r7mA1 LEU 29 HB2 -0.06 0.01 0.02 -0.04 1.64 1.57 1r7mA1 LEU 29 HB3 -0.09 -0.03 -0.04 -0.04 1.64 1.44 1r7mA1 LEU 29 HG -0.61 0.04 -0.09 -0.04 1.64 0.93 1r7mA1 LEU 29 HD13 -0.15 0.00 -0.15 -0.04 0.93 0.60 1r7mA1 LEU 29 HD23 -1.46 0.00 -0.12 -0.04 0.89 -0.73 1r7mA1 ASN 30 H 0.11 0.10 0.18 -0.55 8.53 8.38 1r7mA1 ASN 30 HA 0.02 0.18 0.50 -0.75 4.76 4.71 1r7mA1 ASN 30 HB2 0.02 -0.01 0.18 -0.04 2.88 3.03 1r7mA1 ASN 30 HB3 0.05 0.12 0.16 -0.04 2.79 3.08 1r7mA1 ASN 30 HD21 -0.00 0.14 0.09 -0.04 7.03 7.22 1r7mA1 ASN 30 HD22 0.04 0.08 0.10 -0.04 7.74 7.92 1r7mA1 ILE 31 H 0.02 0.20 0.17 -0.55 8.25 8.09 1r7mA1 ILE 31 HA 0.07 0.11 0.34 -0.75 4.18 3.94 1r7mA1 ILE 31 HB 0.02 0.06 0.16 -0.04 1.89 2.09 1r7mA1 ILE 31 HG12 0.05 0.06 0.01 -0.04 1.49 1.56 1r7mA1 ILE 31 HG13 0.07 -0.04 -0.13 -0.04 1.21 1.06 1r7mA1 ILE 31 HG23 0.03 0.01 0.03 -0.04 0.93 0.96 1r7mA1 ILE 31 HD13 0.09 0.01 0.07 -0.04 0.88 1.01 1r7mA1 GLU 32 H 0.01 0.08 -0.23 -0.55 8.60 7.92 1r7mA1 GLU 32 HA -0.02 0.08 0.42 -0.75 4.29 4.02 1r7mA1 GLU 32 HB2 -0.03 -0.04 0.09 -0.04 2.09 2.06 1r7mA1 GLU 32 HB3 -0.07 0.09 -0.06 -0.04 1.99 1.91 1r7mA1 GLU 32 HG2 0.03 0.09 0.02 -0.04 2.34 2.43 1r7mA1 GLU 32 HG3 0.04 0.02 0.02 -0.04 2.34 2.38 1r7mA1 GLN 33 H -0.07 0.09 -0.14 -0.55 8.47 7.80 1r7mA1 GLN 33 HA -0.46 0.09 0.34 -0.75 4.36 3.57 1r7mA1 GLN 33 HB2 -0.07 -0.03 0.08 -0.04 2.15 2.09 1r7mA1 GLN 33 HB3 -0.24 0.02 -0.00 -0.04 2.02 1.75 1r7mA1 GLN 33 HG2 -0.64 0.15 -0.05 -0.04 2.40 1.82 1r7mA1 GLN 33 HG3 -0.19 -0.10 0.08 -0.04 2.39 2.14 1r7mA1 GLN 33 HE21 0.31 -0.10 0.06 -0.04 6.97 7.20 1r7mA1 GLN 33 HE22 0.04 0.62 0.31 -0.04 7.69 8.63 1r7mA1 PHE 34 H 0.12 0.41 -0.36 -0.55 8.34 7.96 1r7mA1 PHE 34 HA -0.02 0.04 0.38 -0.75 4.62 4.26 1r7mA1 PHE 34 HB2 -0.05 0.02 -0.05 -0.04 3.15 3.04 1r7mA1 PHE 34 HB3 -0.02 0.05 0.09 -0.04 3.06 3.15 1r7mA1 PHE 34 HD2 -0.01 -0.03 -0.07 -0.04 7.28 7.13 1r7mA1 PHE 34 HE2 0.06 0.04 -0.13 -0.04 7.38 7.30 1r7mA1 PHE 34 HZ -0.15 0.05 -0.07 -0.04 7.32 7.11 1r7mA1 GLU 35 H 0.12 0.57 0.04 -0.55 8.60 8.79 1r7mA1 GLU 35 HA -0.13 0.09 0.40 -0.75 4.29 3.90 1r7mA1 GLU 35 HB2 -0.02 0.04 0.13 -0.04 2.09 2.19 1r7mA1 GLU 35 HB3 0.00 -0.17 0.08 -0.04 1.99 1.87 1r7mA1 GLU 35 HG2 0.23 0.03 0.09 -0.04 2.34 2.66 1r7mA1 GLU 35 HG3 0.17 0.37 0.22 -0.04 2.34 3.06 1r7mA1 ALA 36 H -0.15 0.61 -0.14 -0.55 8.40 8.17 1r7mA1 ALA 36 HA -0.28 0.02 0.29 -0.75 4.34 3.62 1r7mA1 ALA 36 HB3 -0.71 0.02 0.02 -0.04 1.41 0.70 1r7mA1 GLY 37 H -0.06 0.41 -0.47 -0.55 8.43 7.76 1r7mA1 GLY 37 HA2 0.09 -0.05 0.33 -0.51 4.01 3.87 1r7mA1 GLY 37 HA3 0.02 0.12 0.30 -0.51 4.01 3.94 1r7mA1 ILE 38 H -0.20 0.49 -0.20 -0.55 8.25 7.78 1r7mA1 ILE 38 HA 0.02 0.04 0.36 -0.75 4.18 3.84 1r7mA1 ILE 38 HB -0.07 0.08 0.09 -0.04 1.89 1.95 1r7mA1 ILE 38 HG12 -0.62 0.17 0.06 -0.04 1.49 1.06 1r7mA1 ILE 38 HG13 -0.28 0.06 -0.01 -0.04 1.21 0.94 1r7mA1 ILE 38 HG23 0.02 -0.02 -0.20 -0.04 0.93 0.69 1r7mA1 ILE 38 HD13 -0.39 -0.02 -0.04 -0.04 0.88 0.39 1r7mA1 GLY 39 H 0.01 0.36 -0.23 -0.55 8.43 8.03 1r7mA1 GLY 39 HA2 0.02 0.04 0.46 -0.51 4.01 4.02 1r7mA1 GLY 39 HA3 0.23 0.15 0.32 -0.51 4.01 4.20 1r7mA1 LEU 40 H 0.09 0.46 -0.13 -0.55 8.37 8.24 1r7mA1 LEU 40 HA 0.33 0.03 0.42 -0.75 4.35 4.37 1r7mA1 LEU 40 HB2 0.14 0.07 0.09 -0.04 1.64 1.91 1r7mA1 LEU 40 HB3 0.29 -0.08 -0.05 -0.04 1.64 1.76 1r7mA1 LEU 40 HG 0.25 0.10 -0.08 -0.04 1.64 1.88 1r7mA1 LEU 40 HD13 0.31 -0.02 -0.16 -0.04 0.93 1.02 1r7mA1 LEU 40 HD23 0.62 -0.01 -0.07 -0.04 0.89 1.40 1r7mA1 ILE 41 H -0.12 0.63 -0.17 -0.55 8.25 8.04 1r7mA1 ILE 41 HA -0.20 0.07 0.33 -0.75 4.18 3.62 1r7mA1 ILE 41 HB -0.72 0.10 0.04 -0.04 1.89 1.27 1r7mA1 ILE 41 HG12 -0.28 -0.08 -0.16 -0.04 1.49 0.94 1r7mA1 ILE 41 HG13 -0.19 0.00 -0.09 -0.04 1.21 0.89 1r7mA1 ILE 41 HG23 -1.26 -0.01 -0.15 -0.04 0.93 -0.53 1r7mA1 ILE 41 HD13 -0.20 -0.02 -0.16 -0.04 0.88 0.47 1r7mA1 LEU 42 H -0.21 0.26 -0.41 -0.55 8.37 7.46 1r7mA1 LEU 42 HA -0.04 0.04 0.42 -0.75 4.35 4.02 1r7mA1 LEU 42 HB2 -0.58 0.06 0.12 -0.04 1.64 1.20 1r7mA1 LEU 42 HB3 -1.17 -0.06 -0.02 -0.04 1.64 0.34 1r7mA1 LEU 42 HG -0.03 0.05 -0.00 -0.04 1.64 1.62 1r7mA1 LEU 42 HD13 -0.83 -0.04 -0.11 -0.04 0.93 -0.09 1r7mA1 LEU 42 HD23 -0.31 -0.02 -0.03 -0.04 0.89 0.48 1r7mA1 GLY 43 H 0.08 0.07 -0.67 -0.55 8.43 7.36 1r7mA1 GLY 43 HA2 0.35 0.13 0.77 -0.51 4.01 4.75 1r7mA1 GLY 43 HA3 0.38 -0.07 0.36 -0.51 4.01 4.17 1r7mA1 ASP 44 H 0.32 0.02 0.21 -0.55 8.40 8.41 1r7mA1 ASP 44 HA 0.05 0.27 1.01 -0.75 4.63 5.22 1r7mA1 ASP 44 HB2 0.58 -0.09 0.07 -0.04 2.71 3.23 1r7mA1 ASP 44 HB3 -0.12 0.02 0.15 -0.04 2.70 2.71 1r7mA1 ALA 45 H 0.11 0.50 0.18 -0.55 8.40 8.64 1r7mA1 ALA 45 HA -0.17 0.14 0.59 -0.75 4.34 4.14 1r7mA1 ALA 45 HB3 0.00 -0.06 -0.17 -0.04 1.41 1.14 1r7mA1 TYR 46 H -0.25 0.29 0.19 -0.55 8.29 7.96 1r7mA1 TYR 46 HA -0.17 0.16 0.75 -0.75 4.56 4.54 1r7mA1 TYR 46 HB2 -0.16 0.14 -0.12 -0.04 3.06 2.88 1r7mA1 TYR 46 HB3 -0.23 0.02 0.15 -0.04 2.98 2.88 1r7mA1 TYR 46 HD2 -0.12 0.01 -0.03 -0.04 7.15 6.97 1r7mA1 TYR 46 HE2 -0.06 0.01 -0.09 -0.04 6.85 6.67 1r7mA1 ILE 47 H -0.13 0.26 0.07 -0.55 8.25 7.91 1r7mA1 ILE 47 HA -0.39 0.29 1.11 -0.75 4.18 4.44 1r7mA1 ILE 47 HB -0.23 -0.02 -0.07 -0.04 1.89 1.53 1r7mA1 ILE 47 HG12 -0.08 -0.05 -0.20 -0.04 1.49 1.12 1r7mA1 ILE 47 HG13 -0.20 0.14 -0.08 -0.04 1.21 1.02 1r7mA1 ILE 47 HG23 -0.14 0.00 0.02 -0.04 0.93 0.77 1r7mA1 ILE 47 HD13 -0.10 -0.01 -0.12 -0.04 0.88 0.60 1r7mA1 ARG 48 H -0.37 0.50 0.30 -0.55 8.46 8.34 1r7mA1 ARG 48 HA -0.09 0.20 0.93 -0.75 4.34 4.63 1r7mA1 ARG 48 HB2 -0.22 0.05 0.01 -0.04 1.90 1.69 1r7mA1 ARG 48 HB3 -1.28 0.03 -0.24 -0.04 1.80 0.27 1r7mA1 ARG 48 HG2 -0.41 -0.01 -0.06 -0.04 1.67 1.15 1r7mA1 ARG 48 HG3 -0.23 -0.07 -0.47 -0.04 1.67 0.86 1r7mA1 ARG 48 HD2 -0.26 0.04 -0.12 -0.04 3.22 2.84 1r7mA1 ARG 48 HD3 -0.16 -0.02 -0.13 -0.04 3.22 2.87 1r7mA1 SER 49 H -0.22 0.32 0.17 -0.55 8.46 8.18 1r7mA1 SER 49 HA -0.40 0.18 1.03 -0.75 4.49 4.54 1r7mA1 SER 49 HB2 -2.03 0.04 -0.14 -0.04 3.95 1.78 1r7mA1 SER 49 HB3 -0.58 0.04 0.04 -0.04 3.93 3.39 1r7mA1 ARG 50 H -0.16 0.09 0.16 -0.55 8.46 8.00 1r7mA1 ARG 50 HA -0.08 0.22 0.78 -0.75 4.34 4.51 1r7mA1 ARG 50 HB2 -0.06 -0.06 0.04 -0.04 1.90 1.78 1r7mA1 ARG 50 HB3 -0.05 0.04 0.06 -0.04 1.80 1.80 1r7mA1 ARG 50 HG2 -0.09 -0.06 -0.20 -0.04 1.67 1.27 1r7mA1 ARG 50 HG3 -0.05 0.01 -0.05 -0.04 1.67 1.54 1r7mA1 ARG 50 HD2 -0.03 0.03 0.03 -0.04 3.22 3.20 1r7mA1 ARG 50 HD3 -0.04 0.03 -0.09 -0.04 3.22 3.09 1r7mA1 ASP 51 H -0.13 -0.09 0.04 -0.55 8.40 7.67 1r7mA1 ASP 51 HA -0.05 0.25 0.69 -0.75 4.63 4.77 1r7mA1 ASP 51 HB2 -0.04 -0.14 0.21 -0.04 2.71 2.69 1r7mA1 ASP 51 HB3 -0.04 0.12 0.09 -0.04 2.70 2.83 1r7mA1 GLU 52 H -0.04 0.13 0.03 -0.55 8.60 8.17 1r7mA1 GLU 52 HA -0.05 0.35 0.96 -0.75 4.29 4.79 1r7mA1 GLU 52 HB2 -0.02 -0.03 0.13 -0.04 2.09 2.14 1r7mA1 GLU 52 HB3 -0.01 0.04 0.16 -0.04 1.99 2.14 1r7mA1 GLU 52 HG2 -0.01 0.02 -0.02 -0.04 2.34 2.28 1r7mA1 GLU 52 HG3 -0.02 0.12 -0.11 -0.04 2.34 2.29 1r7mA1 GLY 53 H -0.17 0.16 -0.37 -0.55 8.43 7.50 1r7mA1 GLY 53 HA2 -0.13 0.04 0.15 -0.51 4.01 3.56 1r7mA1 GLY 53 HA3 0.05 0.20 0.49 -0.51 4.01 4.24 1r7mA1 LYS 54 H -0.06 -0.12 -0.26 -0.55 8.42 7.43 1r7mA1 LYS 54 HA 0.03 0.19 0.45 -0.75 4.32 4.24 1r7mA1 LYS 54 HB2 -0.02 -0.10 0.04 -0.04 1.87 1.75 1r7mA1 LYS 54 HB3 0.00 0.07 -0.01 -0.04 1.79 1.81 1r7mA1 LYS 54 HG2 0.00 0.11 -0.04 -0.04 1.46 1.49 1r7mA1 LYS 54 HG3 -0.01 -0.13 -0.11 -0.04 1.46 1.17 1r7mA1 LYS 54 HD2 -0.02 -0.05 0.02 -0.04 1.69 1.60 1r7mA1 LYS 54 HD3 -0.01 0.07 -0.01 -0.04 1.68 1.69 1r7mA1 LYS 54 HE2 -0.01 0.08 -0.01 -0.04 2.99 3.02 1r7mA1 LYS 54 HE3 -0.01 -0.13 0.03 -0.04 2.99 2.83 1r7mA1 THR 55 H -0.07 0.03 -0.02 -0.55 8.28 7.66 1r7mA1 THR 55 HA 0.15 0.22 0.53 -0.75 4.39 4.53 1r7mA1 THR 55 HB 0.13 -0.03 -0.16 -0.04 4.32 4.22 1r7mA1 THR 55 HG23 0.04 0.01 -0.28 -0.04 1.22 0.95 1r7mA1 TYR 56 H 0.30 0.29 0.09 -0.55 8.29 8.42 1r7mA1 TYR 56 HA -0.07 0.32 0.97 -0.75 4.56 5.03 1r7mA1 TYR 56 HB2 0.05 -0.10 -0.23 -0.04 3.06 2.74 1r7mA1 TYR 56 HB3 -0.12 0.10 -0.09 -0.04 2.98 2.83 1r7mA1 TYR 56 HD2 -0.05 -0.03 -0.51 -0.04 7.15 6.52 1r7mA1 TYR 56 HE2 -0.02 0.10 -0.18 -0.04 6.85 6.72 1r7mA1 CYS 57 H -0.15 0.59 0.36 -0.55 8.50 8.75 1r7mA1 CYS 57 HA -0.68 0.19 0.67 -0.75 4.58 4.01 1r7mA1 CYS 57 HB2 -0.25 0.23 -0.28 -0.04 2.97 2.63 1r7mA1 CYS 57 HB3 -0.11 -0.14 -0.34 -0.04 2.97 2.34 1r7mA1 MET 58 H -0.77 0.17 0.16 -0.55 8.47 7.49 1r7mA1 MET 58 HA -0.58 0.36 1.19 -0.75 4.52 4.74 1r7mA1 MET 58 HB2 -0.80 -0.04 0.07 -0.04 2.15 1.33 1r7mA1 MET 58 HB3 -0.94 0.05 -0.07 -0.04 2.03 1.03 1r7mA1 MET 58 HG2 -0.41 0.04 -0.15 -0.04 2.63 2.08 1r7mA1 MET 58 HG3 -0.76 -0.09 -0.23 -0.04 2.56 1.43 1r7mA1 MET 58 HE3 -0.42 -0.01 -0.07 -0.04 2.10 1.57 1r7mA1 GLN 59 H -0.53 0.72 0.38 -0.55 8.47 8.49 1r7mA1 GLN 59 HA -0.36 0.19 1.15 -0.75 4.36 4.59 1r7mA1 GLN 59 HB2 -0.05 -0.01 0.15 -0.04 2.15 2.19 1r7mA1 GLN 59 HB3 -0.09 0.07 0.05 -0.04 2.02 2.02 1r7mA1 GLN 59 HG2 -0.17 0.03 -0.09 -0.04 2.40 2.12 1r7mA1 GLN 59 HG3 -0.28 -0.05 -0.14 -0.04 2.39 1.89 1r7mA1 GLN 59 HE21 0.08 -0.02 -0.06 -0.04 6.97 6.94 1r7mA1 GLN 59 HE22 0.09 0.05 -0.05 -0.04 7.69 7.74 1r7mA1 PHE 60 H -0.07 0.94 0.42 -0.55 8.34 9.07 1r7mA1 PHE 60 HA -0.43 0.21 0.96 -0.75 4.62 4.61 1r7mA1 PHE 60 HB2 -0.01 -0.04 -0.07 -0.04 3.15 2.99 1r7mA1 PHE 60 HB3 -0.36 -0.03 -0.03 -0.04 3.06 2.59 1r7mA1 PHE 60 HD2 -0.08 0.01 -0.27 -0.04 7.28 6.89 1r7mA1 PHE 60 HE2 -0.14 -0.00 -0.20 -0.04 7.38 6.99 1r7mA1 PHE 60 HZ -0.81 -0.02 -0.16 -0.04 7.32 6.29 1r7mA1 GLU 61 H -0.84 0.22 0.04 -0.55 8.60 7.48 1r7mA1 GLU 61 HA 0.04 0.39 0.65 -0.75 4.29 4.62 1r7mA1 GLU 61 HB2 -0.07 0.10 0.06 -0.04 2.09 2.14 1r7mA1 GLU 61 HB3 -0.17 0.00 0.01 -0.04 1.99 1.79 1r7mA1 GLU 61 HG2 -0.03 -0.06 -0.23 -0.04 2.34 1.98 1r7mA1 GLU 61 HG3 0.04 0.12 -0.03 -0.04 2.34 2.43 1r7mA1 TRP 62 H 0.34 0.43 0.27 -0.55 7.97 8.46 1r7mA1 TRP 62 HA 0.15 0.23 0.80 -0.75 4.62 5.04 1r7mA1 TRP 62 HB2 0.18 -0.02 -0.06 -0.04 3.23 3.29 1r7mA1 TRP 62 HB3 0.22 -0.13 0.06 -0.04 3.23 3.34 1r7mA1 TRP 62 HD1 0.21 0.02 0.12 -0.04 7.22 7.52 1r7mA1 TRP 62 HE1 0.30 0.05 0.01 -0.04 10.20 10.51 1r7mA1 TRP 62 HE3 0.01 -0.04 -0.18 -0.04 7.59 7.35 1r7mA1 TRP 62 HZ2 0.22 -0.02 -0.08 -0.04 7.44 7.52 1r7mA1 TRP 62 HZ3 -0.38 0.01 -0.13 -0.04 7.13 6.58 1r7mA1 TRP 62 HH2 -0.06 -0.01 -0.12 -0.04 7.19 6.96 1r7mA1 LYS 63 H 0.37 0.19 0.19 -0.55 8.42 8.62 1r7mA1 LYS 63 HA 0.24 0.16 0.70 -0.75 4.32 4.67 1r7mA1 LYS 63 HB2 0.15 0.05 0.18 -0.04 1.87 2.21 1r7mA1 LYS 63 HB3 0.18 -0.05 0.21 -0.04 1.79 2.09 1r7mA1 LYS 63 HG2 0.15 -0.06 -0.02 -0.04 1.46 1.48 1r7mA1 LYS 63 HG3 0.09 0.15 0.15 -0.04 1.46 1.81 1r7mA1 LYS 63 HD2 0.06 0.03 0.06 -0.04 1.69 1.80 1r7mA1 LYS 63 HD3 0.07 -0.03 0.01 -0.04 1.68 1.70 1r7mA1 LYS 63 HE2 0.01 0.00 0.03 -0.04 2.99 2.99 1r7mA1 LYS 63 HE3 0.05 -0.04 0.01 -0.04 2.99 2.96 1r7mA1 ASN 64 H 0.27 0.10 0.07 -0.55 8.53 8.43 1r7mA1 ASN 64 HA 0.14 0.07 0.48 -0.75 4.76 4.69 1r7mA1 ASN 64 HB2 0.10 0.13 0.16 -0.04 2.88 3.23 1r7mA1 ASN 64 HB3 0.12 0.02 0.17 -0.04 2.79 3.05 1r7mA1 ASN 64 HD21 0.02 0.01 0.07 -0.04 7.03 7.08 1r7mA1 ASN 64 HD22 0.04 0.12 0.09 -0.04 7.74 7.94 1r7mA1 LYS 65 H 0.03 0.22 0.22 -0.55 8.42 8.34 1r7mA1 LYS 65 HA -0.29 0.14 0.38 -0.75 4.32 3.80 1r7mA1 LYS 65 HB2 -1.03 0.12 0.07 -0.04 1.87 0.99 1r7mA1 LYS 65 HB3 -0.31 -0.02 0.10 -0.04 1.79 1.52 1r7mA1 LYS 65 HG2 -0.49 -0.02 -0.21 -0.04 1.46 0.70 1r7mA1 LYS 65 HG3 -0.93 -0.03 0.03 -0.04 1.46 0.49 1r7mA1 LYS 65 HD2 -2.98 0.03 -0.05 -0.04 1.69 -1.35 1r7mA1 LYS 65 HD3 -0.67 0.00 -0.04 -0.04 1.68 0.93 1r7mA1 LYS 65 HE2 -1.08 -0.01 -0.05 -0.04 2.99 1.81 1r7mA1 LYS 65 HE3 -1.04 0.05 -0.05 -0.04 2.99 1.91 1r7mA1 ALA 66 H -0.05 0.12 -0.08 -0.55 8.40 7.84 1r7mA1 ALA 66 HA -0.07 0.12 0.40 -0.75 4.34 4.03 1r7mA1 ALA 66 HB3 -0.03 0.03 0.05 -0.04 1.41 1.42 1r7mA1 TYR 67 H 0.06 0.10 -0.32 -0.55 8.29 7.58 1r7mA1 TYR 67 HA -0.16 0.07 0.34 -0.75 4.56 4.05 1r7mA1 TYR 67 HB2 -0.22 0.00 0.03 -0.04 3.06 2.83 1r7mA1 TYR 67 HB3 -0.33 0.10 0.03 -0.04 2.98 2.74 1r7mA1 TYR 67 HD2 -0.84 -0.04 -0.02 -0.04 7.15 6.20 1r7mA1 TYR 67 HE2 -0.56 0.03 -0.09 -0.04 6.85 6.19 1r7mA1 MET 68 H -0.02 0.33 -0.29 -0.55 8.47 7.94 1r7mA1 MET 68 HA -0.07 0.02 0.26 -0.75 4.52 3.98 1r7mA1 MET 68 HB2 0.30 0.03 -0.02 -0.04 2.15 2.42 1r7mA1 MET 68 HB3 -0.06 0.11 0.12 -0.04 2.03 2.17 1r7mA1 MET 68 HG2 0.16 -0.01 -0.18 -0.04 2.63 2.56 1r7mA1 MET 68 HG3 0.05 0.00 -0.45 -0.04 2.56 2.13 1r7mA1 MET 68 HE3 0.14 -0.02 -0.07 -0.04 2.10 2.11 1r7mA1 ASP 69 H -0.10 0.69 -0.13 -0.55 8.40 8.31 1r7mA1 ASP 69 HA -0.05 0.03 0.40 -0.75 4.63 4.25 1r7mA1 ASP 69 HB2 -0.06 0.07 0.12 -0.04 2.71 2.80 1r7mA1 ASP 69 HB3 -0.04 -0.03 0.02 -0.04 2.70 2.60 1r7mA1 HIS 70 H 0.03 0.48 -0.32 -0.55 8.41 8.05 1r7mA1 HIS 70 HA -0.02 0.01 0.43 -0.75 4.63 4.29 1r7mA1 HIS 70 HB2 -0.01 -0.01 0.10 -0.04 3.26 3.31 1r7mA1 HIS 70 HB3 -0.05 0.17 0.15 -0.04 3.20 3.43 1r7mA1 HIS 70 HD2 0.13 0.01 -0.14 -0.04 6.97 6.92 1r7mA1 HIS 70 HE1 0.07 0.02 -0.01 -0.04 7.75 7.79 1r7mA1 VAL 71 H -0.20 0.48 -0.23 -0.55 8.24 7.74 1r7mA1 VAL 71 HA -0.13 0.05 0.47 -0.75 4.13 3.76 1r7mA1 VAL 71 HB -0.34 0.10 0.04 -0.04 2.12 1.88 1r7mA1 VAL 71 HG13 -0.40 -0.02 -0.15 -0.04 0.97 0.35 1r7mA1 VAL 71 HG23 -0.69 0.06 -0.06 -0.04 0.95 0.21 1r7mA1 CYS 72 H -0.09 0.52 -0.14 -0.55 8.50 8.24 1r7mA1 CYS 72 HA 0.03 0.02 0.27 -0.75 4.58 4.14 1r7mA1 CYS 72 HB2 -0.00 0.06 0.10 -0.04 2.97 3.09 1r7mA1 CYS 72 HB3 0.05 0.05 -0.07 -0.04 2.97 2.96 1r7mA1 LEU 73 H -0.04 0.52 -0.24 -0.55 8.37 8.06 1r7mA1 LEU 73 HA 0.01 0.02 0.39 -0.75 4.35 4.01 1r7mA1 LEU 73 HB2 -0.02 0.04 0.10 -0.04 1.64 1.73 1r7mA1 LEU 73 HB3 -0.09 0.11 0.11 -0.04 1.64 1.73 1r7mA1 LEU 73 HG -0.03 -0.01 -0.16 -0.04 1.64 1.39 1r7mA1 LEU 73 HD13 0.00 -0.02 0.05 -0.04 0.93 0.92 1r7mA1 LEU 73 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.84 1r7mA1 LEU 74 H -0.14 0.39 -0.38 -0.55 8.37 7.70 1r7mA1 LEU 74 HA -0.14 -0.03 0.38 -0.75 4.35 3.80 1r7mA1 LEU 74 HB2 -0.24 0.05 0.12 -0.04 1.64 1.52 1r7mA1 LEU 74 HB3 -0.11 0.23 0.17 -0.04 1.64 1.90 1r7mA1 LEU 74 HG -0.93 -0.03 -0.28 -0.04 1.64 0.37 1r7mA1 LEU 74 HD13 -0.23 -0.03 -0.10 -0.04 0.93 0.52 1r7mA1 LEU 74 HD23 -0.26 -0.00 -0.07 -0.04 0.89 0.52 1r7mA1 TYR 75 H 0.18 0.51 -0.35 -0.55 8.29 8.08 1r7mA1 TYR 75 HA 0.29 0.05 0.77 -0.75 4.56 4.91 1r7mA1 TYR 75 HB2 0.14 0.12 0.01 -0.04 3.06 3.29 1r7mA1 TYR 75 HB3 0.34 -0.12 0.11 -0.04 2.98 3.26 1r7mA1 TYR 75 HD2 -0.01 0.17 -0.03 -0.04 7.15 7.24 1r7mA1 TYR 75 HE2 -0.01 -0.02 -0.09 -0.04 6.85 6.70 1r7mA1 ASP 76 H 0.09 0.44 -0.56 -0.55 8.40 7.82 1r7mA1 ASP 76 HA 0.10 0.17 0.35 -0.75 4.63 4.50 1r7mA1 ASP 76 HB2 0.03 0.31 0.22 -0.04 2.71 3.23 1r7mA1 ASP 76 HB3 0.03 -0.18 0.13 -0.04 2.70 2.64 1r7mA1 GLN 77 H 0.01 0.10 -0.10 -0.55 8.47 7.92 1r7mA1 GLN 77 HA 0.02 0.04 0.37 -0.75 4.36 4.03 1r7mA1 GLN 77 HB2 -0.62 0.03 -0.01 -0.04 2.15 1.52 1r7mA1 GLN 77 HB3 -0.18 -0.01 0.10 -0.04 2.02 1.88 1r7mA1 GLN 77 HG2 -0.06 -0.02 0.03 -0.04 2.40 2.32 1r7mA1 GLN 77 HG3 -0.73 0.01 -0.07 -0.04 2.39 1.56 1r7mA1 GLN 77 HE21 -0.17 -0.00 0.03 -0.04 6.97 6.79 1r7mA1 GLN 77 HE22 -0.33 0.03 0.02 -0.04 7.69 7.36 1r7mA1 TRP 78 H 0.23 0.41 -0.40 -0.55 7.97 7.66 1r7mA1 TRP 78 HA -0.29 0.14 0.79 -0.75 4.62 4.51 1r7mA1 TRP 78 HB2 0.15 0.09 0.04 -0.04 3.23 3.47 1r7mA1 TRP 78 HB3 -0.16 -0.06 0.17 -0.04 3.23 3.13 1r7mA1 TRP 78 HD1 0.16 0.05 -0.03 -0.04 7.22 7.36 1r7mA1 TRP 78 HE1 -0.05 -0.08 -0.01 -0.04 10.20 10.02 1r7mA1 TRP 78 HE3 0.04 0.05 -0.05 -0.04 7.59 7.60 1r7mA1 TRP 78 HZ2 -0.18 0.12 -0.30 -0.04 7.44 7.04 1r7mA1 TRP 78 HZ3 -1.19 0.02 -0.11 -0.04 7.13 5.80 1r7mA1 TRP 78 HH2 -0.44 0.01 -0.42 -0.04 7.19 6.29 1r7mA1 VAL 79 H 0.17 0.54 -0.16 -0.55 8.24 8.25 1r7mA1 VAL 79 HA 0.10 0.10 1.07 -0.75 4.13 4.66 1r7mA1 VAL 79 HB 0.15 0.07 0.07 -0.04 2.12 2.38 1r7mA1 VAL 79 HG13 0.13 0.02 -0.05 -0.04 0.97 1.03 1r7mA1 VAL 79 HG23 0.24 0.00 -0.23 -0.04 0.95 0.92 1r7mA1 LEU 80 H 0.19 0.13 0.07 -0.55 8.37 8.22 1r7mA1 LEU 80 HA 0.09 0.06 0.41 -0.75 4.35 4.16 1r7mA1 LEU 80 HB2 0.18 -0.02 0.10 -0.04 1.64 1.85 1r7mA1 LEU 80 HB3 0.08 0.07 -0.01 -0.04 1.64 1.74 1r7mA1 LEU 80 HG 0.01 -0.06 -0.08 -0.04 1.64 1.47 1r7mA1 LEU 80 HD13 0.36 0.01 -0.15 -0.04 0.93 1.10 1r7mA1 LEU 80 HD23 0.18 0.00 -0.04 -0.04 0.89 1.00 1r7mA1 SER 81 H 0.11 0.07 -0.09 -0.55 8.46 8.00 1r7mA1 SER 81 HA 0.07 0.25 1.07 -0.75 4.49 5.12 1r7mA1 SER 81 HB2 0.09 -0.06 0.02 -0.04 3.95 3.97 1r7mA1 SER 81 HB3 0.08 0.08 0.08 -0.04 3.93 4.13 1r7mA1 PRO 82 HA 0.07 0.05 0.43 -0.51 4.44 4.48 1r7mA1 PRO 82 HB2 0.12 0.09 0.02 -0.04 2.28 2.47 1r7mA1 PRO 82 HB3 0.06 -0.03 0.13 -0.04 2.02 2.14 1r7mA1 PRO 82 HG2 0.07 -0.00 0.08 -0.04 2.03 2.14 1r7mA1 PRO 82 HG3 0.05 0.03 0.06 -0.04 2.03 2.13 1r7mA1 PRO 82 HD2 0.08 0.08 0.19 -0.04 3.68 3.99 1r7mA1 PRO 82 HD3 0.06 0.19 0.26 -0.04 3.65 4.12 1r7mA1 PRO 83 HA 0.25 0.24 0.52 -0.51 4.44 4.95 1r7mA1 PRO 83 HB2 0.01 -0.05 -0.04 -0.04 2.28 2.16 1r7mA1 PRO 83 HB3 0.24 -0.00 -0.03 -0.04 2.02 2.18 1r7mA1 PRO 83 HG2 -0.09 -0.04 -0.05 -0.04 2.03 1.82 1r7mA1 PRO 83 HG3 0.07 0.08 -0.07 -0.04 2.03 2.06 1r7mA1 PRO 83 HD2 -0.01 0.05 0.18 -0.04 3.68 3.86 1r7mA1 PRO 83 HD3 0.04 0.13 0.18 -0.04 3.65 3.96 1r7mA1 HIS 84 H 0.43 0.50 0.34 -0.55 8.41 9.13 1r7mA1 HIS 84 HA 0.28 0.16 1.03 -0.75 4.63 5.35 1r7mA1 HIS 84 HB2 0.12 0.07 -0.04 -0.04 3.26 3.37 1r7mA1 HIS 84 HB3 0.11 -0.03 0.10 -0.04 3.20 3.34 1r7mA1 HIS 84 HD2 -0.01 -0.10 -0.18 -0.04 6.97 6.64 1r7mA1 HIS 84 HE1 -0.02 -0.08 0.04 -0.04 7.75 7.65 1r7mA1 LYS 85 H -0.40 0.14 0.15 -0.55 8.42 7.76 1r7mA1 LYS 85 HA -1.60 0.17 0.61 -0.75 4.32 2.75 1r7mA1 LYS 85 HB2 -1.10 -0.01 0.12 -0.04 1.87 0.84 1r7mA1 LYS 85 HB3 -0.58 -0.02 0.12 -0.04 1.79 1.27 1r7mA1 LYS 85 HG2 -0.58 -0.01 -0.18 -0.04 1.46 0.65 1r7mA1 LYS 85 HG3 -1.29 0.05 0.04 -0.04 1.46 0.22 1r7mA1 LYS 85 HD2 -0.25 -0.01 -0.00 -0.04 1.69 1.39 1r7mA1 LYS 85 HD3 -0.23 -0.01 -0.02 -0.04 1.68 1.38 1r7mA1 LYS 85 HE2 -0.19 -0.01 -0.06 -0.04 2.99 2.69 1r7mA1 LYS 85 HE3 -0.22 0.01 -0.04 -0.04 2.99 2.71 1r7mA1 LYS 86 H -0.62 0.70 0.39 -0.55 8.42 8.34 1r7mA1 LYS 86 HA -0.24 0.13 0.88 -0.75 4.32 4.34 1r7mA1 LYS 86 HB2 -0.16 -0.06 0.07 -0.04 1.87 1.68 1r7mA1 LYS 86 HB3 -0.09 -0.01 -0.04 -0.04 1.79 1.61 1r7mA1 LYS 86 HG2 0.03 0.03 -0.16 -0.04 1.46 1.32 1r7mA1 LYS 86 HG3 -0.13 0.11 -0.21 -0.04 1.46 1.19 1r7mA1 LYS 86 HD2 0.05 -0.01 -0.12 -0.04 1.69 1.57 1r7mA1 LYS 86 HD3 -0.02 -0.03 -0.20 -0.04 1.68 1.39 1r7mA1 LYS 86 HE2 -0.01 -0.02 -0.09 -0.04 2.99 2.83 1r7mA1 LYS 86 HE3 0.04 0.00 -0.07 -0.04 2.99 2.92 1r7mA1 GLU 87 H -0.14 0.22 0.08 -0.55 8.60 8.22 1r7mA1 GLU 87 HA -0.13 0.24 1.00 -0.75 4.29 4.65 1r7mA1 GLU 87 HB2 -0.09 -0.01 0.14 -0.04 2.09 2.10 1r7mA1 GLU 87 HB3 -0.09 0.01 -0.01 -0.04 1.99 1.86 1r7mA1 GLU 87 HG2 -0.18 0.03 -0.14 -0.04 2.34 2.00 1r7mA1 GLU 87 HG3 -0.21 -0.02 -0.20 -0.04 2.34 1.87 1r7mA1 ARG 88 H -0.07 0.57 0.29 -0.55 8.46 8.69 1r7mA1 ARG 88 HA -0.04 0.20 1.01 -0.75 4.34 4.76 1r7mA1 ARG 88 HB2 -0.04 0.01 -0.01 -0.04 1.90 1.81 1r7mA1 ARG 88 HB3 -0.03 0.02 0.03 -0.04 1.80 1.78 1r7mA1 ARG 88 HG2 -0.04 0.05 -0.24 -0.04 1.67 1.41 1r7mA1 ARG 88 HG3 -0.06 -0.03 -0.39 -0.04 1.67 1.15 1r7mA1 ARG 88 HD2 -0.03 -0.00 -0.13 -0.04 3.22 3.02 1r7mA1 ARG 88 HD3 -0.04 0.00 -0.11 -0.04 3.22 3.04 1r7mA1 VAL 89 H -0.03 0.20 0.17 -0.55 8.24 8.04 1r7mA1 VAL 89 HA -0.04 0.36 0.94 -0.75 4.13 4.63 1r7mA1 VAL 89 HB -0.02 -0.01 0.11 -0.04 2.12 2.15 1r7mA1 VAL 89 HG13 -0.02 0.05 -0.21 -0.04 0.97 0.75 1r7mA1 VAL 89 HG23 -0.03 -0.00 -0.17 -0.04 0.95 0.71 1r7mA1 ASN 90 H -0.06 0.69 0.25 -0.55 8.53 8.87 1r7mA1 ASN 90 HA -0.06 0.17 0.43 -0.75 4.76 4.54 1r7mA1 ASN 90 HB2 -0.11 -0.23 0.18 -0.04 2.88 2.67 1r7mA1 ASN 90 HB3 -0.26 -0.29 0.15 -0.04 2.79 2.34 1r7mA1 ASN 90 HD21 -0.09 0.07 -0.05 -0.04 7.03 6.93 1r7mA1 ASN 90 HD22 -0.13 -0.03 -0.03 -0.04 7.74 7.51 1r7mA1 HIS 91 H -0.23 0.23 0.17 -0.55 8.41 8.04 1r7mA1 HIS 91 HA -0.01 0.19 0.61 -0.75 4.63 4.67 1r7mA1 HIS 91 HB2 -0.01 0.04 0.17 -0.04 3.26 3.43 1r7mA1 HIS 91 HB3 -0.01 0.04 0.12 -0.04 3.20 3.30 1r7mA1 HIS 91 HD2 -0.01 0.02 0.03 -0.04 6.97 6.97 1r7mA1 HIS 91 HE1 -0.01 0.02 -0.06 -0.04 7.75 7.65 1r7mA1 LEU 92 H -0.25 -0.16 -0.47 -0.55 8.37 6.94 1r7mA1 LEU 92 HA -0.05 0.25 0.73 -0.75 4.35 4.52 1r7mA1 LEU 92 HB2 -0.22 -0.10 0.00 -0.04 1.64 1.28 1r7mA1 LEU 92 HB3 -0.11 0.07 0.12 -0.04 1.64 1.67 1r7mA1 LEU 92 HG -0.90 -0.08 -0.12 -0.04 1.64 0.50 1r7mA1 LEU 92 HD13 -0.13 0.01 -0.01 -0.04 0.93 0.76 1r7mA1 LEU 92 HD23 0.02 0.04 -0.02 -0.04 0.89 0.90 1r7mA1 GLY 93 H -0.06 0.32 -0.43 -0.55 8.43 7.72 1r7mA1 GLY 93 HA2 -0.03 0.10 0.22 -0.51 4.01 3.79 1r7mA1 GLY 93 HA3 -0.03 0.11 0.36 -0.51 4.01 3.95 1r7mA1 ASN 94 H -0.08 -0.14 -0.25 -0.55 8.53 7.52 1r7mA1 ASN 94 HA -0.04 0.25 0.90 -0.75 4.76 5.11 1r7mA1 ASN 94 HB2 -0.08 -0.11 -0.01 -0.04 2.88 2.64 1r7mA1 ASN 94 HB3 -0.05 0.12 -0.01 -0.04 2.79 2.80 1r7mA1 ASN 94 HD21 -0.06 0.06 -0.04 -0.04 7.03 6.95 1r7mA1 ASN 94 HD22 -0.09 -0.12 -0.06 -0.04 7.74 7.42 1r7mA1 LEU 95 H -0.04 0.15 0.18 -0.55 8.37 8.12 1r7mA1 LEU 95 HA -0.04 0.36 0.79 -0.75 4.35 4.70 1r7mA1 LEU 95 HB2 -0.03 0.01 0.06 -0.04 1.64 1.64 1r7mA1 LEU 95 HB3 -0.03 -0.04 0.18 -0.04 1.64 1.70 1r7mA1 LEU 95 HG -0.05 -0.04 -0.36 -0.04 1.64 1.16 1r7mA1 LEU 95 HD13 -0.06 0.05 -0.07 -0.04 0.93 0.80 1r7mA1 LEU 95 HD23 -0.04 -0.01 -0.04 -0.04 0.89 0.76 1r7mA1 VAL 96 H -0.05 0.74 0.35 -0.55 8.24 8.73 1r7mA1 VAL 96 HA -0.04 0.14 0.92 -0.75 4.13 4.40 1r7mA1 VAL 96 HB -0.04 -0.04 0.06 -0.04 2.12 2.05 1r7mA1 VAL 96 HG13 -0.02 0.01 -0.12 -0.04 0.97 0.80 1r7mA1 VAL 96 HG23 -0.04 0.03 -0.20 -0.04 0.95 0.69 1r7mA1 ILE 97 H -0.03 0.17 0.16 -0.55 8.25 8.00 1r7mA1 ILE 97 HA -0.14 0.37 1.23 -0.75 4.18 4.89 1r7mA1 ILE 97 HB -0.03 -0.03 0.13 -0.04 1.89 1.91 1r7mA1 ILE 97 HG12 -0.12 0.04 -0.10 -0.04 1.49 1.27 1r7mA1 ILE 97 HG13 -0.06 -0.04 -0.17 -0.04 1.21 0.90 1r7mA1 ILE 97 HG23 -0.21 0.00 -0.10 -0.04 0.93 0.58 1r7mA1 ILE 97 HD13 -0.05 -0.00 -0.03 -0.04 0.88 0.75 1r7mA1 THR 98 H -0.25 0.53 0.41 -0.55 8.28 8.42 1r7mA1 THR 98 HA 0.06 0.17 0.80 -0.75 4.39 4.66 1r7mA1 THR 98 HB 0.00 -0.01 -0.26 -0.04 4.32 4.02 1r7mA1 THR 98 HG23 -0.07 0.02 -0.18 -0.04 1.22 0.95 1r7mA1 TRP 99 H 0.30 0.59 0.31 -0.55 7.97 8.62 1r7mA1 TRP 99 HA 0.02 0.27 1.04 -0.75 4.62 5.20 1r7mA1 TRP 99 HB2 0.15 -0.01 -0.00 -0.04 3.23 3.32 1r7mA1 TRP 99 HB3 0.10 -0.01 -0.07 -0.04 3.23 3.21 1r7mA1 TRP 99 HD1 0.09 0.26 -0.16 -0.04 7.22 7.36 1r7mA1 TRP 99 HE1 0.03 -0.02 -0.05 -0.04 10.20 10.12 1r7mA1 TRP 99 HE3 0.04 -0.02 -0.55 -0.04 7.59 7.02 1r7mA1 TRP 99 HZ2 0.01 -0.01 -0.03 -0.04 7.44 7.36 1r7mA1 TRP 99 HZ3 0.02 0.13 -0.17 -0.04 7.13 7.07 1r7mA1 TRP 99 HH2 0.01 0.01 -0.03 -0.04 7.19 7.14 1r7mA1 GLY 100 H 0.26 0.58 0.34 -0.55 8.43 9.05 1r7mA1 GLY 100 HA2 0.16 0.32 1.06 -0.51 4.01 5.04 1r7mA1 GLY 100 HA3 0.14 0.03 0.36 -0.51 4.01 4.02 1r7mA1 ALA 101 H 0.15 0.58 0.34 -0.55 8.40 8.92 1r7mA1 ALA 101 HA 0.17 0.12 0.48 -0.75 4.34 4.34 1r7mA1 ALA 101 HB3 0.24 0.02 -0.09 -0.04 1.41 1.54 1r7mA1 GLN 102 H 0.14 0.34 0.23 -0.55 8.47 8.64 1r7mA1 GLN 102 HA -0.07 0.19 0.76 -0.75 4.36 4.48 1r7mA1 GLN 102 HB2 -0.13 0.09 0.15 -0.04 2.15 2.22 1r7mA1 GLN 102 HB3 -0.07 -0.00 -0.03 -0.04 2.02 1.89 1r7mA1 GLN 102 HG2 0.03 0.05 -0.20 -0.04 2.40 2.24 1r7mA1 GLN 102 HG3 -0.01 -0.03 -0.09 -0.04 2.39 2.22 1r7mA1 GLN 102 HE21 0.08 0.05 -0.04 -0.04 6.97 7.01 1r7mA1 GLN 102 HE22 0.08 0.01 -0.03 -0.04 7.69 7.71 1r7mA1 THR 103 H -0.24 0.34 0.34 -0.55 8.28 8.17 1r7mA1 THR 103 HA -0.04 0.31 0.85 -0.75 4.39 4.76 1r7mA1 THR 103 HB -0.13 0.08 0.24 -0.04 4.32 4.47 1r7mA1 THR 103 HG23 -0.08 0.00 -0.02 -0.04 1.22 1.08 1r7mA1 PHE 104 H -0.67 0.33 0.30 -0.55 8.34 7.75 1r7mA1 PHE 104 HA 0.06 0.08 0.70 -0.75 4.62 4.71 1r7mA1 PHE 104 HB2 0.16 -0.01 0.14 -0.04 3.15 3.40 1r7mA1 PHE 104 HB3 0.13 -0.00 0.11 -0.04 3.06 3.26 1r7mA1 PHE 104 HD2 0.30 0.08 -0.19 -0.04 7.28 7.43 1r7mA1 PHE 104 HE2 0.45 -0.01 -0.04 -0.04 7.38 7.74 1r7mA1 PHE 104 HZ 0.17 0.07 0.03 -0.04 7.32 7.54 1r7mA1 LYS 105 H 0.25 0.07 0.10 -0.55 8.42 8.29 1r7mA1 LYS 105 HA 0.13 0.26 0.43 -0.75 4.32 4.39 1r7mA1 LYS 105 HB2 0.09 -0.10 -0.23 -0.04 1.87 1.59 1r7mA1 LYS 105 HB3 0.04 0.00 -0.11 -0.04 1.79 1.68 1r7mA1 LYS 105 HG2 0.14 0.00 0.06 -0.04 1.46 1.62 1r7mA1 LYS 105 HG3 0.12 0.00 -0.20 -0.04 1.46 1.34 1r7mA1 LYS 105 HD2 0.00 -0.09 -0.09 -0.04 1.69 1.47 1r7mA1 LYS 105 HD3 0.02 0.03 -0.04 -0.04 1.68 1.65 1r7mA1 LYS 105 HE2 0.01 0.01 -0.05 -0.04 2.99 2.91 1r7mA1 LYS 105 HE3 0.04 0.05 -0.05 -0.04 2.99 2.99 1r7mA1 HIS 106 H 0.42 0.51 0.32 -0.55 8.41 9.11 1r7mA1 HIS 106 HA 0.28 0.11 0.52 -0.75 4.63 4.79 1r7mA1 HIS 106 HB2 0.80 0.25 -0.31 -0.04 3.26 3.97 1r7mA1 HIS 106 HB3 0.44 -0.11 -0.00 -0.04 3.20 3.48 1r7mA1 HIS 106 HD2 0.47 0.00 0.06 -0.04 6.97 7.46 1r7mA1 HIS 106 HE1 0.21 0.18 -0.01 -0.04 7.75 8.09 1r7mA1 GLN 107 H -0.10 0.30 0.19 -0.55 8.47 8.31 1r7mA1 GLN 107 HA 0.16 0.06 0.53 -0.75 4.36 4.35 1r7mA1 GLN 107 HB2 0.06 0.11 0.21 -0.04 2.15 2.49 1r7mA1 GLN 107 HB3 -0.01 0.01 0.21 -0.04 2.02 2.19 1r7mA1 GLN 107 HG2 0.09 0.09 0.00 -0.04 2.40 2.54 1r7mA1 GLN 107 HG3 0.12 0.00 -0.45 -0.04 2.39 2.02 1r7mA1 GLN 107 HE21 0.03 0.00 0.01 -0.04 6.97 6.97 1r7mA1 GLN 107 HE22 0.05 -0.02 -0.02 -0.04 7.69 7.65 1r7mA1 ALA 108 H 0.82 0.06 -0.53 -0.55 8.40 8.21 1r7mA1 ALA 108 HA -0.02 0.16 0.49 -0.75 4.34 4.22 1r7mA1 ALA 108 HB3 -0.55 0.02 -0.10 -0.04 1.41 0.75 1r7mA1 PHE 109 H 0.02 0.46 -0.14 -0.55 8.34 8.12 1r7mA1 PHE 109 HA -0.14 0.07 0.50 -0.75 4.62 4.30 1r7mA1 PHE 109 HB2 0.01 0.18 0.07 -0.04 3.15 3.37 1r7mA1 PHE 109 HB3 -0.09 -0.07 -0.10 -0.04 3.06 2.76 1r7mA1 PHE 109 HD2 -0.12 0.03 0.06 -0.04 7.28 7.20 1r7mA1 PHE 109 HE2 -0.25 0.07 -0.02 -0.04 7.38 7.14 1r7mA1 PHE 109 HZ -0.51 0.02 -0.00 -0.04 7.32 6.80 1r7mA1 ASN 110 H 0.11 0.35 -0.38 -0.55 8.53 8.07 1r7mA1 ASN 110 HA -0.08 -0.02 0.27 -0.75 4.76 4.19 1r7mA1 ASN 110 HB2 0.06 0.20 0.10 -0.04 2.88 3.20 1r7mA1 ASN 110 HB3 0.06 0.02 -0.01 -0.04 2.79 2.82 1r7mA1 ASN 110 HD21 0.13 0.53 -0.08 -0.04 7.03 7.57 1r7mA1 ASN 110 HD22 0.10 -0.03 0.04 -0.04 7.74 7.81 1r7mA1 LYS 111 H -0.01 0.28 -0.32 -0.55 8.42 7.82 1r7mA1 LYS 111 HA -0.02 0.08 0.37 -0.75 4.32 4.01 1r7mA1 LYS 111 HB2 -0.04 0.02 0.09 -0.04 1.87 1.91 1r7mA1 LYS 111 HB3 -0.00 0.05 0.09 -0.04 1.79 1.88 1r7mA1 LYS 111 HG2 0.07 0.01 -0.20 -0.04 1.46 1.29 1r7mA1 LYS 111 HG3 -0.04 0.01 0.01 -0.04 1.46 1.39 1r7mA1 LYS 111 HD2 -0.14 0.00 0.01 -0.04 1.69 1.52 1r7mA1 LYS 111 HD3 -0.25 -0.02 0.00 -0.04 1.68 1.38 1r7mA1 LYS 111 HE2 -0.37 -0.01 -0.02 -0.04 2.99 2.55 1r7mA1 LYS 111 HE3 -0.99 -0.01 -0.05 -0.04 2.99 1.90 1r7mA1 LEU 112 H 0.04 0.18 -0.25 -0.55 8.37 7.78 1r7mA1 LEU 112 HA 0.06 0.09 0.42 -0.75 4.35 4.17 1r7mA1 LEU 112 HB2 0.06 0.03 0.12 -0.04 1.64 1.80 1r7mA1 LEU 112 HB3 -0.00 0.01 -0.13 -0.04 1.64 1.48 1r7mA1 LEU 112 HG 0.05 -0.04 -0.02 -0.04 1.64 1.59 1r7mA1 LEU 112 HD13 0.04 0.00 -0.04 -0.04 0.93 0.89 1r7mA1 LEU 112 HD23 -0.23 0.03 -0.11 -0.04 0.89 0.53 1r7mA1 ALA 113 H -0.15 0.52 -0.05 -0.55 8.40 8.17 1r7mA1 ALA 113 HA -0.15 0.02 0.36 -0.75 4.34 3.81 1r7mA1 ALA 113 HB3 -0.99 -0.00 -0.04 -0.04 1.41 0.35 1r7mA1 ASN 114 H -0.16 0.62 -0.22 -0.55 8.53 8.22 1r7mA1 ASN 114 HA -0.08 0.09 0.36 -0.75 4.76 4.37 1r7mA1 ASN 114 HB2 -0.06 0.09 0.04 -0.04 2.88 2.91 1r7mA1 ASN 114 HB3 -0.05 -0.04 0.09 -0.04 2.79 2.75 1r7mA1 ASN 114 HD21 0.02 -0.07 -0.03 -0.04 7.03 6.92 1r7mA1 ASN 114 HD22 -0.02 -0.03 -0.08 -0.04 7.74 7.57 1r7mA1 LEU 115 H -0.11 0.32 -0.68 -0.55 8.37 7.36 1r7mA1 LEU 115 HA -0.26 0.05 0.64 -0.75 4.35 4.04 1r7mA1 LEU 115 HB2 -0.42 0.19 0.14 -0.04 1.64 1.50 1r7mA1 LEU 115 HB3 -0.74 -0.10 0.03 -0.04 1.64 0.79 1r7mA1 LEU 115 HG -0.24 0.22 0.05 -0.04 1.64 1.63 1r7mA1 LEU 115 HD13 -0.65 -0.03 -0.00 -0.04 0.93 0.21 1r7mA1 LEU 115 HD23 -0.44 -0.02 -0.03 -0.04 0.89 0.35 1r7mA1 PHE 116 H 0.06 0.20 0.01 -0.55 8.34 8.06 1r7mA1 PHE 116 HA -0.09 0.33 1.00 -0.75 4.62 5.11 1r7mA1 PHE 116 HB2 -0.10 -0.03 0.12 -0.04 3.15 3.09 1r7mA1 PHE 116 HB3 -0.06 -0.08 0.00 -0.04 3.06 2.88 1r7mA1 PHE 116 HD2 -0.15 0.11 -0.03 -0.04 7.28 7.17 1r7mA1 PHE 116 HE2 -0.22 -0.04 -0.07 -0.04 7.38 7.01 1r7mA1 PHE 116 HZ -0.21 0.05 0.01 -0.04 7.32 7.12 1r7mA1 ILE 117 H 0.04 0.69 0.25 -0.55 8.25 8.69 1r7mA1 ILE 117 HA 0.08 0.24 0.58 -0.75 4.18 4.33 1r7mA1 ILE 117 HB 0.01 -0.01 -0.06 -0.04 1.89 1.79 1r7mA1 ILE 117 HG12 -0.04 0.04 0.08 -0.04 1.49 1.53 1r7mA1 ILE 117 HG13 0.11 -0.01 -0.07 -0.04 1.21 1.20 1r7mA1 ILE 117 HG23 0.16 -0.05 -0.22 -0.04 0.93 0.78 1r7mA1 ILE 117 HD13 0.08 -0.00 -0.29 -0.04 0.88 0.62 1r7mA1 VAL 118 H 0.07 0.59 0.16 -0.55 8.24 8.51 1r7mA1 VAL 118 HA 0.04 0.07 0.67 -0.75 4.13 4.15 1r7mA1 VAL 118 HB 0.04 0.06 0.09 -0.04 2.12 2.26 1r7mA1 VAL 118 HG13 0.03 -0.02 -0.09 -0.04 0.97 0.84 1r7mA1 VAL 118 HG23 0.01 0.03 -0.33 -0.04 0.95 0.62 1r7mA1 ASN 119 H 0.05 0.18 0.06 -0.55 8.53 8.28 1r7mA1 ASN 119 HA 0.04 0.03 0.30 -0.75 4.76 4.38 1r7mA1 ASN 119 HB2 0.04 0.25 0.17 -0.04 2.88 3.30 1r7mA1 ASN 119 HB3 0.03 0.00 0.18 -0.04 2.79 2.96 1r7mA1 ASN 119 HD21 0.02 0.01 -0.02 -0.04 7.03 7.00 1r7mA1 ASN 119 HD22 0.03 0.00 0.03 -0.04 7.74 7.76 1r7mA1 ASN 120 H 0.08 0.03 -0.17 -0.55 8.53 7.93 1r7mA1 ASN 120 HA 0.11 -0.03 0.19 -0.75 4.76 4.28 1r7mA1 ASN 120 HB2 0.04 0.12 -0.25 -0.04 2.88 2.75 1r7mA1 ASN 120 HB3 0.05 0.02 0.22 -0.04 2.79 3.04 1r7mA1 ASN 120 HD21 -0.03 0.04 -0.03 -0.04 7.03 6.96 1r7mA1 ASN 120 HD22 0.00 0.03 -0.08 -0.04 7.74 7.66 1r7mA1 LYS 121 H 0.07 0.15 -0.76 -0.55 8.42 7.32 1r7mA1 LYS 121 HA 0.07 0.13 0.86 -0.75 4.32 4.62 1r7mA1 LYS 121 HB2 0.05 0.03 -0.03 -0.04 1.87 1.87 1r7mA1 LYS 121 HB3 0.05 0.24 0.10 -0.04 1.79 2.14 1r7mA1 LYS 121 HG2 0.06 0.10 -0.29 -0.04 1.46 1.29 1r7mA1 LYS 121 HG3 0.05 -0.03 0.05 -0.04 1.46 1.49 1r7mA1 LYS 121 HD2 0.05 -0.03 -0.02 -0.04 1.69 1.65 1r7mA1 LYS 121 HD3 0.04 -0.03 -0.00 -0.04 1.68 1.65 1r7mA1 LYS 121 HE2 0.04 0.12 -0.01 -0.04 2.99 3.10 1r7mA1 LYS 121 HE3 0.05 -0.01 -0.12 -0.04 2.99 2.87 1r7mA1 LYS 122 H 0.08 0.15 0.11 -0.55 8.42 8.21 1r7mA1 LYS 122 HA 0.11 0.16 0.52 -0.75 4.32 4.35 1r7mA1 LYS 122 HB2 0.09 -0.02 0.01 -0.04 1.87 1.91 1r7mA1 LYS 122 HB3 0.10 -0.01 0.12 -0.04 1.79 1.97 1r7mA1 LYS 122 HG2 0.17 -0.03 -0.31 -0.04 1.46 1.25 1r7mA1 LYS 122 HG3 0.09 -0.02 -0.09 -0.04 1.46 1.39 1r7mA1 LYS 122 HD2 0.04 -0.04 -0.03 -0.04 1.69 1.62 1r7mA1 LYS 122 HD3 0.13 -0.02 -0.05 -0.04 1.68 1.69 1r7mA1 LYS 122 HE2 0.31 -0.10 -0.12 -0.04 2.99 3.04 1r7mA1 LYS 122 HE3 -0.13 0.00 -0.09 -0.04 2.99 2.73 1r7mA1 THR 123 H 0.11 0.69 0.33 -0.55 8.28 8.86 1r7mA1 THR 123 HA 0.05 0.06 0.81 -0.75 4.39 4.56 1r7mA1 THR 123 HB 0.04 -0.11 0.02 -0.04 4.32 4.24 1r7mA1 THR 123 HG23 0.05 0.02 -0.31 -0.04 1.22 0.94 1r7mA1 ILE 124 H -0.04 0.07 0.16 -0.55 8.25 7.89 1r7mA1 ILE 124 HA -0.12 0.28 0.93 -0.75 4.18 4.51 1r7mA1 ILE 124 HB -0.10 -0.14 0.18 -0.04 1.89 1.79 1r7mA1 ILE 124 HG12 -0.58 -0.07 -0.04 -0.04 1.49 0.76 1r7mA1 ILE 124 HG13 -0.97 0.00 -0.05 -0.04 1.21 0.16 1r7mA1 ILE 124 HG23 -0.11 0.03 -0.06 -0.04 0.93 0.74 1r7mA1 ILE 124 HD13 -0.18 0.07 -0.22 -0.04 0.88 0.50 1r7mA1 PRO 125 HA -0.12 0.08 0.61 -0.51 4.44 4.49 1r7mA1 PRO 125 HB2 -0.15 -0.11 0.05 -0.04 2.28 2.02 1r7mA1 PRO 125 HB3 -0.13 0.17 0.10 -0.04 2.02 2.12 1r7mA1 PRO 125 HG2 -0.22 -0.26 0.14 -0.04 2.03 1.65 1r7mA1 PRO 125 HG3 -0.30 0.29 0.15 -0.04 2.03 2.13 1r7mA1 PRO 125 HD2 -0.32 0.02 0.31 -0.04 3.68 3.65 1r7mA1 PRO 125 HD3 -0.22 0.51 0.23 -0.04 3.65 4.12 1r7mA1 ASN 126 H -0.44 0.18 0.15 -0.55 8.53 7.87 1r7mA1 ASN 126 HA -1.30 0.09 0.32 -0.75 4.76 3.11 1r7mA1 ASN 126 HB2 -1.10 0.02 0.15 -0.04 2.88 1.90 1r7mA1 ASN 126 HB3 -0.39 0.01 0.09 -0.04 2.79 2.47 1r7mA1 ASN 126 HD21 -0.07 0.01 0.00 -0.04 7.03 6.93 1r7mA1 ASN 126 HD22 -0.14 0.00 -0.02 -0.04 7.74 7.54 1r7mA1 ASN 127 H -0.16 0.09 -0.37 -0.55 8.53 7.54 1r7mA1 ASN 127 HA -0.07 0.21 0.78 -0.75 4.76 4.94 1r7mA1 ASN 127 HB2 -0.07 0.01 -0.07 -0.04 2.88 2.70 1r7mA1 ASN 127 HB3 -0.06 -0.03 0.12 -0.04 2.79 2.78 1r7mA1 ASN 127 HD21 -0.07 0.02 -0.08 -0.04 7.03 6.86 1r7mA1 ASN 127 HD22 -0.09 -0.04 -0.16 -0.04 7.74 7.41 1r7mA1 LEU 128 H -0.09 0.40 -0.02 -0.55 8.37 8.12 1r7mA1 LEU 128 HA 0.13 0.08 0.31 -0.75 4.35 4.11 1r7mA1 LEU 128 HB2 -0.19 0.10 0.15 -0.04 1.64 1.65 1r7mA1 LEU 128 HB3 -0.09 -0.05 0.09 -0.04 1.64 1.55 1r7mA1 LEU 128 HG -0.09 -0.06 -0.21 -0.04 1.64 1.24 1r7mA1 LEU 128 HD13 -0.56 0.02 -0.01 -0.04 0.93 0.34 1r7mA1 LEU 128 HD23 -0.23 0.02 -0.04 -0.04 0.89 0.60 1r7mA1 VAL 129 H 0.03 0.13 -0.23 -0.55 8.24 7.61 1r7mA1 VAL 129 HA 0.12 0.02 0.34 -0.75 4.13 3.85 1r7mA1 VAL 129 HB 0.09 -0.08 0.08 -0.04 2.12 2.17 1r7mA1 VAL 129 HG13 0.22 0.02 -0.30 -0.04 0.97 0.87 1r7mA1 VAL 129 HG23 0.15 0.03 0.01 -0.04 0.95 1.10 1r7mA1 GLU 130 H 0.01 0.02 -0.13 -0.55 8.60 7.95 1r7mA1 GLU 130 HA -0.06 0.08 0.35 -0.75 4.29 3.90 1r7mA1 GLU 130 HB2 -0.05 0.02 0.14 -0.04 2.09 2.16 1r7mA1 GLU 130 HB3 -0.06 0.02 0.01 -0.04 1.99 1.92 1r7mA1 GLU 130 HG2 -0.03 0.01 0.04 -0.04 2.34 2.32 1r7mA1 GLU 130 HG3 -0.04 0.04 0.08 -0.04 2.34 2.37 1r7mA1 ASN 131 H -0.07 0.50 -0.21 -0.55 8.53 8.21 1r7mA1 ASN 131 HA -0.21 0.19 0.84 -0.75 4.76 4.82 1r7mA1 ASN 131 HB2 -0.50 0.01 -0.03 -0.04 2.88 2.32 1r7mA1 ASN 131 HB3 -0.71 -0.04 0.05 -0.04 2.79 2.05 1r7mA1 ASN 131 HD21 -0.09 -0.05 -0.05 -0.04 7.03 6.81 1r7mA1 ASN 131 HD22 -0.09 -0.02 -0.09 -0.04 7.74 7.50 1r7mA1 TYR 132 H 0.08 0.46 0.06 -0.55 8.29 8.33 1r7mA1 TYR 132 HA 0.08 0.20 0.97 -0.75 4.56 5.06 1r7mA1 TYR 132 HB2 -0.04 0.02 -0.02 -0.04 3.06 2.99 1r7mA1 TYR 132 HB3 0.05 -0.09 0.07 -0.04 2.98 2.97 1r7mA1 TYR 132 HD2 0.13 0.02 -0.01 -0.04 7.15 7.25 1r7mA1 TYR 132 HE2 -0.00 -0.05 -0.08 -0.04 6.85 6.68 1r7mA1 LEU 133 H 0.14 0.43 0.21 -0.55 8.37 8.61 1r7mA1 LEU 133 HA 0.14 -0.03 0.61 -0.75 4.35 4.31 1r7mA1 LEU 133 HB2 0.16 -0.08 0.05 -0.04 1.64 1.73 1r7mA1 LEU 133 HB3 0.29 0.08 0.14 -0.04 1.64 2.12 1r7mA1 LEU 133 HG 0.26 0.04 -0.18 -0.04 1.64 1.71 1r7mA1 LEU 133 HD13 0.12 -0.01 -0.18 -0.04 0.93 0.82 1r7mA1 LEU 133 HD23 0.50 -0.01 -0.13 -0.04 0.89 1.21 1r7mA1 THR 134 H 0.12 0.05 0.26 -0.55 8.28 8.16 1r7mA1 THR 134 HA 0.23 0.34 0.76 -0.75 4.39 4.97 1r7mA1 THR 134 HB 0.07 0.07 0.16 -0.04 4.32 4.58 1r7mA1 THR 134 HG23 0.11 0.10 -0.06 -0.04 1.22 1.33 1r7mA1 PRO 135 HA -0.19 0.09 0.36 -0.51 4.44 4.18 1r7mA1 PRO 135 HB2 0.08 -0.00 0.07 -0.04 2.28 2.38 1r7mA1 PRO 135 HB3 -0.02 0.23 0.12 -0.04 2.02 2.30 1r7mA1 PRO 135 HG2 0.10 0.07 0.09 -0.04 2.03 2.25 1r7mA1 PRO 135 HG3 0.09 0.09 0.06 -0.04 2.03 2.22 1r7mA1 PRO 135 HD2 0.08 0.06 0.21 -0.04 3.68 3.99 1r7mA1 PRO 135 HD3 0.21 0.21 0.19 -0.04 3.65 4.22 1r7mA1 MET 136 H -0.17 0.09 -0.29 -0.55 8.47 7.56 1r7mA1 MET 136 HA -0.87 0.17 0.42 -0.75 4.52 3.49 1r7mA1 MET 136 HB2 -0.62 0.05 0.03 -0.04 2.15 1.57 1r7mA1 MET 136 HB3 -0.19 -0.06 -0.02 -0.04 2.03 1.72 1r7mA1 MET 136 HG2 -0.08 -0.03 -0.21 -0.04 2.63 2.26 1r7mA1 MET 136 HG3 -0.49 0.07 -0.01 -0.04 2.56 2.08 1r7mA1 MET 136 HE3 0.09 -0.00 -0.02 -0.04 2.10 2.12 1r7mA1 SER 137 H -0.01 0.04 -0.23 -0.55 8.46 7.72 1r7mA1 SER 137 HA 0.09 0.10 0.33 -0.75 4.49 4.25 1r7mA1 SER 137 HB2 0.13 0.08 0.12 -0.04 3.95 4.24 1r7mA1 SER 137 HB3 0.08 -0.01 -0.02 -0.04 3.93 3.94 1r7mA1 LEU 138 H 0.08 0.66 -0.18 -0.55 8.37 8.39 1r7mA1 LEU 138 HA 0.43 -0.00 0.29 -0.75 4.35 4.32 1r7mA1 LEU 138 HB2 0.03 0.02 -0.06 -0.04 1.64 1.58 1r7mA1 LEU 138 HB3 -0.14 0.13 -0.01 -0.04 1.64 1.57 1r7mA1 LEU 138 HG -0.11 -0.00 -0.28 -0.04 1.64 1.20 1r7mA1 LEU 138 HD13 0.34 -0.02 -0.08 -0.04 0.93 1.13 1r7mA1 LEU 138 HD23 -0.36 0.01 -0.11 -0.04 0.89 0.38 1r7mA1 ALA 139 H 0.01 0.44 -0.40 -0.55 8.40 7.90 1r7mA1 ALA 139 HA -0.02 0.03 0.41 -0.75 4.34 4.01 1r7mA1 ALA 139 HB3 0.03 0.04 0.09 -0.04 1.41 1.53 1r7mA1 TYR 140 H 0.35 0.45 -0.23 -0.55 8.29 8.31 1r7mA1 TYR 140 HA 0.21 0.04 0.48 -0.75 4.56 4.54 1r7mA1 TYR 140 HB2 0.16 0.10 0.17 -0.04 3.06 3.45 1r7mA1 TYR 140 HB3 0.24 -0.05 -0.12 -0.04 2.98 3.01 1r7mA1 TYR 140 HD2 0.13 0.16 -0.01 -0.04 7.15 7.38 1r7mA1 TYR 140 HE2 0.12 -0.02 -0.07 -0.04 6.85 6.84 1r7mA1 TRP 141 H 0.50 0.56 -0.07 -0.55 7.97 8.42 1r7mA1 TRP 141 HA 0.22 0.17 0.40 -0.75 4.62 4.66 1r7mA1 TRP 141 HB2 0.19 -0.03 0.08 -0.04 3.23 3.43 1r7mA1 TRP 141 HB3 0.20 0.09 0.07 -0.04 3.23 3.55 1r7mA1 TRP 141 HD1 0.18 -0.07 0.01 -0.04 7.22 7.29 1r7mA1 TRP 141 HE1 0.20 0.11 -0.14 -0.04 10.20 10.33 1r7mA1 TRP 141 HE3 0.18 -0.01 -0.11 -0.04 7.59 7.61 1r7mA1 TRP 141 HZ2 0.29 -0.00 -0.10 -0.04 7.44 7.59 1r7mA1 TRP 141 HZ3 0.18 -0.02 -0.11 -0.04 7.13 7.14 1r7mA1 TRP 141 HH2 0.17 -0.06 -0.11 -0.04 7.19 7.16 1r7mA1 PHE 142 H 0.38 0.45 -0.45 -0.55 8.34 8.17 1r7mA1 PHE 142 HA -0.05 -0.00 0.42 -0.75 4.62 4.24 1r7mA1 PHE 142 HB2 0.13 0.01 0.03 -0.04 3.15 3.28 1r7mA1 PHE 142 HB3 -0.00 0.19 0.12 -0.04 3.06 3.32 1r7mA1 PHE 142 HD2 0.02 0.00 -0.12 -0.04 7.28 7.15 1r7mA1 PHE 142 HE2 -0.02 -0.00 -0.13 -0.04 7.38 7.18 1r7mA1 PHE 142 HZ 0.02 0.09 -0.38 -0.04 7.32 7.01 1r7mA1 MET 143 H 0.09 0.43 -0.08 -0.55 8.47 8.36 1r7mA1 MET 143 HA -0.42 0.06 0.39 -0.75 4.52 3.80 1r7mA1 MET 143 HB2 -0.21 0.04 0.10 -0.04 2.15 2.04 1r7mA1 MET 143 HB3 -0.79 -0.09 0.07 -0.04 2.03 1.18 1r7mA1 MET 143 HG2 -0.19 -0.02 0.02 -0.04 2.63 2.40 1r7mA1 MET 143 HG3 -0.06 0.26 0.08 -0.04 2.56 2.79 1r7mA1 MET 143 HE3 -0.58 0.04 -0.18 -0.04 2.10 1.33 1r7mA1 ASP 144 H 0.13 0.19 -0.79 -0.55 8.40 7.39 1r7mA1 ASP 144 HA 0.29 0.04 0.63 -0.75 4.63 4.85 1r7mA1 ASP 144 HB2 0.42 0.15 0.21 -0.04 2.71 3.45 1r7mA1 ASP 144 HB3 0.38 -0.03 -0.02 -0.04 2.70 2.99 1r7mA1 ASP 145 H 0.21 0.55 0.20 -0.55 8.40 8.81 1r7mA1 ASP 145 HA 0.07 0.14 0.66 -0.75 4.63 4.75 1r7mA1 ASP 145 HB2 0.02 0.04 0.02 -0.04 2.71 2.76 1r7mA1 ASP 145 HB3 0.06 -0.28 0.05 -0.04 2.70 2.50 1r7mA1 GLY 146 H -0.24 0.28 -0.08 -0.55 8.43 7.84 1r7mA1 GLY 146 HA2 -0.20 0.07 0.59 -0.51 4.01 3.95 1r7mA1 GLY 146 HA3 -0.96 0.08 0.40 -0.51 4.01 3.03 1r7mA1 GLY 147 H -0.04 0.41 0.42 -0.55 8.43 8.67 1r7mA1 GLY 147 HA2 -0.02 0.10 0.52 -0.51 4.01 4.10 1r7mA1 GLY 147 HA3 0.09 0.03 0.35 -0.51 4.01 3.96 1r7mA1 LYS 148 H -0.15 0.12 0.13 -0.55 8.42 7.97 1r7mA1 LYS 148 HA -0.12 0.18 0.70 -0.75 4.32 4.33 1r7mA1 LYS 148 HB2 -1.49 -0.08 -0.20 -0.04 1.87 0.05 1r7mA1 LYS 148 HB3 -0.40 -0.04 0.01 -0.04 1.79 1.31 1r7mA1 LYS 148 HG2 -0.16 0.07 -0.15 -0.04 1.46 1.18 1r7mA1 LYS 148 HG3 -0.23 0.01 0.01 -0.04 1.46 1.20 1r7mA1 LYS 148 HD2 -0.45 -0.11 -0.05 -0.04 1.69 1.04 1r7mA1 LYS 148 HD3 -0.23 0.01 -0.04 -0.04 1.68 1.38 1r7mA1 LYS 148 HE2 -0.04 0.21 -0.35 -0.04 2.99 2.77 1r7mA1 LYS 148 HE3 0.05 0.05 -0.05 -0.04 2.99 3.00 1r7mA1 TRP 149 H 0.05 0.40 0.19 -0.55 7.97 8.07 1r7mA1 TRP 149 HA -0.02 0.12 0.50 -0.75 4.62 4.47 1r7mA1 TRP 149 HB2 -0.08 0.03 -0.19 -0.04 3.23 2.95 1r7mA1 TRP 149 HB3 -0.09 -0.03 0.09 -0.04 3.23 3.17 1r7mA1 TRP 149 HD1 0.05 -0.07 -0.08 -0.04 7.22 7.08 1r7mA1 TRP 149 HE1 0.08 -0.02 -0.04 -0.04 10.20 10.17 1r7mA1 TRP 149 HE3 0.12 0.07 -0.06 -0.04 7.59 7.67 1r7mA1 TRP 149 HZ2 -0.01 -0.02 -0.02 -0.04 7.44 7.35 1r7mA1 TRP 149 HZ3 0.07 0.03 -0.06 -0.04 7.13 7.12 1r7mA1 TRP 149 HH2 -0.01 -0.00 -0.01 -0.04 7.19 7.13 1r7mA1 ASP 150 H -0.07 0.17 0.05 -0.55 8.40 8.00 1r7mA1 ASP 150 HA -0.26 0.14 0.87 -0.75 4.63 4.62 1r7mA1 ASP 150 HB2 -0.07 -0.01 -0.02 -0.04 2.71 2.58 1r7mA1 ASP 150 HB3 -0.03 0.04 0.16 -0.04 2.70 2.83 1r7mA1 TYR 151 H 0.05 0.17 0.06 -0.55 8.29 8.01 1r7mA1 TYR 151 HA -0.03 0.27 0.75 -0.75 4.56 4.80 1r7mA1 TYR 151 HB2 -0.06 -0.03 0.03 -0.04 3.06 2.96 1r7mA1 TYR 151 HB3 -0.02 0.01 0.10 -0.04 2.98 3.02 1r7mA1 TYR 151 HD2 -0.04 0.01 -0.07 -0.04 7.15 7.00 1r7mA1 TYR 151 HE2 0.00 0.11 -0.02 -0.04 6.85 6.90 1r7mA1 ASN 152 H -0.01 -0.06 -0.18 -0.55 8.53 7.73 1r7mA1 ASN 152 HA 0.02 0.04 0.41 -0.75 4.76 4.48 1r7mA1 ASN 152 HB2 -0.02 -0.06 0.01 -0.04 2.88 2.77 1r7mA1 ASN 152 HB3 -0.01 0.12 0.02 -0.04 2.79 2.88 1r7mA1 ASN 152 HD21 -0.05 0.03 0.03 -0.04 7.03 7.00 1r7mA1 ASN 152 HD22 -0.05 -0.04 0.04 -0.04 7.74 7.64 1r7mA1 LYS 153 H 0.01 0.07 0.18 -0.55 8.42 8.12 1r7mA1 LYS 153 HA 0.01 0.15 0.60 -0.75 4.32 4.33 1r7mA1 LYS 153 HB2 0.01 0.06 0.13 -0.04 1.87 2.02 1r7mA1 LYS 153 HB3 0.00 -0.03 0.13 -0.04 1.79 1.85 1r7mA1 LYS 153 HG2 -0.00 0.01 -0.15 -0.04 1.46 1.28 1r7mA1 LYS 153 HG3 0.00 -0.04 0.11 -0.04 1.46 1.48 1r7mA1 LYS 153 HD2 0.00 -0.01 0.01 -0.04 1.69 1.64 1r7mA1 LYS 153 HD3 0.00 -0.00 0.00 -0.04 1.68 1.64 1r7mA1 LYS 153 HE2 0.01 0.02 0.03 -0.04 2.99 3.01 1r7mA1 LYS 153 HE3 0.01 0.02 0.04 -0.04 2.99 3.01 1r7mA1 ASN 154 H -0.01 0.18 0.16 -0.55 8.53 8.31 1r7mA1 ASN 154 HA -0.01 0.04 0.31 -0.75 4.76 4.35 1r7mA1 ASN 154 HB2 -0.01 0.24 -0.11 -0.04 2.88 2.97 1r7mA1 ASN 154 HB3 -0.01 -0.03 0.18 -0.04 2.79 2.90 1r7mA1 ASN 154 HD21 -0.00 -0.01 -0.02 -0.04 7.03 6.96 1r7mA1 ASN 154 HD22 -0.00 0.00 -0.01 -0.04 7.74 7.68 1r7mA1 SER 155 H -0.02 0.20 -0.46 -0.55 8.46 7.63 1r7mA1 SER 155 HA -0.01 0.10 0.66 -0.75 4.49 4.48 1r7mA1 SER 155 HB2 -0.02 0.07 -0.15 -0.04 3.95 3.81 1r7mA1 SER 155 HB3 -0.03 0.11 -0.04 -0.04 3.93 3.93 1r7mA1 THR 156 H -0.01 0.09 0.17 -0.55 8.28 7.97 1r7mA1 THR 156 HA -0.05 0.26 0.75 -0.75 4.39 4.60 1r7mA1 THR 156 HB -0.03 -0.00 0.11 -0.04 4.32 4.36 1r7mA1 THR 156 HG23 -0.02 0.03 -0.05 -0.04 1.22 1.14 1r7mA1 ASN 157 H -0.01 0.00 -0.05 -0.55 8.53 7.92 1r7mA1 ASN 157 HA -0.00 -0.01 0.48 -0.75 4.76 4.47 1r7mA1 ASN 157 HB2 0.07 -0.00 0.15 -0.04 2.88 3.05 1r7mA1 ASN 157 HB3 0.04 0.07 0.14 -0.04 2.79 3.01 1r7mA1 ASN 157 HD21 0.40 0.01 0.02 -0.04 7.03 7.43 1r7mA1 ASN 157 HD22 0.26 0.03 0.03 -0.04 7.74 8.02 1r7mA1 LYS 158 H -0.08 0.06 0.26 -0.55 8.42 8.10 1r7mA1 LYS 158 HA -0.33 0.29 0.84 -0.75 4.32 4.35 1r7mA1 LYS 158 HB2 -0.14 -0.07 0.24 -0.04 1.87 1.86 1r7mA1 LYS 158 HB3 -0.74 0.02 0.23 -0.04 1.79 1.26 1r7mA1 LYS 158 HG2 -0.12 0.05 0.15 -0.04 1.46 1.50 1r7mA1 LYS 158 HG3 -0.13 -0.03 0.08 -0.04 1.46 1.33 1r7mA1 LYS 158 HD2 -0.46 0.00 -0.02 -0.04 1.69 1.17 1r7mA1 LYS 158 HD3 -0.24 0.04 -0.46 -0.04 1.68 0.98 1r7mA1 LYS 158 HE2 -0.09 0.19 0.08 -0.04 2.99 3.13 1r7mA1 LYS 158 HE3 -0.10 -0.08 0.02 -0.04 2.99 2.79 1r7mA1 SER 159 H -0.06 -0.01 -0.20 -0.55 8.46 7.65 1r7mA1 SER 159 HA -0.26 0.16 0.58 -0.75 4.49 4.21 1r7mA1 SER 159 HB2 -0.01 -0.07 0.11 -0.04 3.95 3.94 1r7mA1 SER 159 HB3 -0.72 0.18 0.02 -0.04 3.93 3.37 1r7mA1 ILE 160 H -0.36 0.39 0.29 -0.55 8.25 8.02 1r7mA1 ILE 160 HA -0.08 0.24 0.93 -0.75 4.18 4.52 1r7mA1 ILE 160 HB -0.49 -0.10 0.04 -0.04 1.89 1.30 1r7mA1 ILE 160 HG12 -0.05 0.02 -0.08 -0.04 1.49 1.33 1r7mA1 ILE 160 HG13 -0.16 -0.03 -0.06 -0.04 1.21 0.92 1r7mA1 ILE 160 HG23 -0.09 0.03 -0.09 -0.04 0.93 0.75 1r7mA1 ILE 160 HD13 0.13 0.03 -0.11 -0.04 0.88 0.88 1r7mA1 VAL 161 H -0.02 0.81 0.33 -0.55 8.24 8.81 1r7mA1 VAL 161 HA -0.10 0.26 1.01 -0.75 4.13 4.54 1r7mA1 VAL 161 HB 0.11 0.09 -0.23 -0.04 2.12 2.05 1r7mA1 VAL 161 HG13 0.11 -0.02 -0.34 -0.04 0.97 0.68 1r7mA1 VAL 161 HG23 0.33 -0.04 -0.36 -0.04 0.95 0.85 1r7mA1 LEU 162 H -0.09 0.60 0.24 -0.55 8.37 8.57 1r7mA1 LEU 162 HA -0.16 0.26 0.67 -0.75 4.35 4.36 1r7mA1 LEU 162 HB2 -0.25 -0.10 0.14 -0.04 1.64 1.39 1r7mA1 LEU 162 HB3 -0.42 0.04 -0.09 -0.04 1.64 1.13 1r7mA1 LEU 162 HG -0.36 -0.03 -0.31 -0.04 1.64 0.91 1r7mA1 LEU 162 HD13 -1.16 -0.01 -0.15 -0.04 0.93 -0.43 1r7mA1 LEU 162 HD23 -0.53 0.04 -0.18 -0.04 0.89 0.18 1r7mA1 ASN 163 H -0.02 0.73 0.09 -0.55 8.53 8.78 1r7mA1 ASN 163 HA 0.03 -0.02 0.62 -0.75 4.76 4.64 1r7mA1 ASN 163 HB2 0.02 0.17 0.27 -0.04 2.88 3.31 1r7mA1 ASN 163 HB3 0.01 -0.07 0.13 -0.04 2.79 2.82 1r7mA1 ASN 163 HD21 0.07 -0.06 -0.14 -0.04 7.03 6.86 1r7mA1 ASN 163 HD22 0.01 0.52 0.01 -0.04 7.74 8.24 1r7mA1 THR 164 H 0.04 0.24 0.30 -0.55 8.28 8.32 1r7mA1 THR 164 HA -0.17 0.22 0.69 -0.75 4.39 4.38 1r7mA1 THR 164 HB 0.33 -0.08 0.17 -0.04 4.32 4.70 1r7mA1 THR 164 HG23 0.55 0.01 -0.13 -0.04 1.22 1.61 1r7mA1 GLN 165 H -0.07 0.15 -0.40 -0.55 8.47 7.60 1r7mA1 GLN 165 HA -0.07 0.21 0.29 -0.75 4.36 4.04 1r7mA1 GLN 165 HB2 -0.05 0.01 0.02 -0.04 2.15 2.09 1r7mA1 GLN 165 HB3 -0.03 0.00 0.04 -0.04 2.02 1.98 1r7mA1 GLN 165 HG2 -0.00 0.02 -0.03 -0.04 2.40 2.35 1r7mA1 GLN 165 HG3 -0.01 0.09 -0.16 -0.04 2.39 2.27 1r7mA1 GLN 165 HE21 0.03 -0.00 -0.06 -0.04 6.97 6.90 1r7mA1 GLN 165 HE22 0.03 -0.02 -0.09 -0.04 7.69 7.57 1r7mA1 SER 166 H -0.29 0.09 -0.35 -0.55 8.46 7.36 1r7mA1 SER 166 HA -0.05 0.15 0.75 -0.75 4.49 4.59 1r7mA1 SER 166 HB2 -0.05 -0.03 0.11 -0.04 3.95 3.94 1r7mA1 SER 166 HB3 -0.12 -0.02 0.04 -0.04 3.93 3.79 1r7mA1 PHE 167 H -0.13 0.43 -0.10 -0.55 8.34 7.99 1r7mA1 PHE 167 HA 0.02 0.09 0.68 -0.75 4.62 4.66 1r7mA1 PHE 167 HB2 0.02 0.15 0.06 -0.04 3.15 3.33 1r7mA1 PHE 167 HB3 0.03 -0.16 0.07 -0.04 3.06 2.96 1r7mA1 PHE 167 HD2 0.10 0.00 -0.10 -0.04 7.28 7.25 1r7mA1 PHE 167 HE2 0.12 0.02 -0.06 -0.04 7.38 7.42 1r7mA1 PHE 167 HZ -0.01 0.17 0.05 -0.04 7.32 7.49 1r7mA1 THR 168 H 0.14 0.04 0.21 -0.55 8.28 8.12 1r7mA1 THR 168 HA 0.05 0.28 0.66 -0.75 4.39 4.63 1r7mA1 THR 168 HB 0.11 -0.05 0.20 -0.04 4.32 4.53 1r7mA1 THR 168 HG23 0.09 0.06 0.09 -0.04 1.22 1.42 1r7mA1 PHE 169 H 0.28 0.22 0.20 -0.55 8.34 8.49 1r7mA1 PHE 169 HA 0.06 0.13 0.39 -0.75 4.62 4.44 1r7mA1 PHE 169 HB2 0.02 -0.02 0.16 -0.04 3.15 3.27 1r7mA1 PHE 169 HB3 0.01 0.02 0.02 -0.04 3.06 3.07 1r7mA1 PHE 169 HD2 0.04 -0.04 0.07 -0.04 7.28 7.31 1r7mA1 PHE 169 HE2 0.05 0.05 -0.03 -0.04 7.38 7.41 1r7mA1 PHE 169 HZ 0.04 0.03 -0.14 -0.04 7.32 7.22 1r7mA1 GLU 170 H 0.09 0.10 -0.10 -0.55 8.60 8.14 1r7mA1 GLU 170 HA -0.13 0.10 0.40 -0.75 4.29 3.91 1r7mA1 GLU 170 HB2 -0.03 0.03 0.11 -0.04 2.09 2.16 1r7mA1 GLU 170 HB3 -0.06 -0.04 0.09 -0.04 1.99 1.94 1r7mA1 GLU 170 HG2 -0.61 0.02 -0.17 -0.04 2.34 1.54 1r7mA1 GLU 170 HG3 -0.21 0.01 0.04 -0.04 2.34 2.14 1r7mA1 GLU 171 H -0.04 0.02 -0.24 -0.55 8.60 7.80 1r7mA1 GLU 171 HA -0.06 0.11 0.41 -0.75 4.29 4.00 1r7mA1 GLU 171 HB2 0.02 0.01 0.23 -0.04 2.09 2.31 1r7mA1 GLU 171 HB3 -0.15 0.06 0.04 -0.04 1.99 1.90 1r7mA1 GLU 171 HG2 -0.00 0.11 0.23 -0.04 2.34 2.64 1r7mA1 GLU 171 HG3 0.02 -0.03 0.14 -0.04 2.34 2.43 1r7mA1 VAL 172 H 0.02 0.63 -0.13 -0.55 8.24 8.22 1r7mA1 VAL 172 HA 0.16 0.02 0.34 -0.75 4.13 3.89 1r7mA1 VAL 172 HB 0.04 0.05 0.04 -0.04 2.12 2.21 1r7mA1 VAL 172 HG13 0.13 -0.02 -0.17 -0.04 0.97 0.87 1r7mA1 VAL 172 HG23 0.12 0.05 -0.14 -0.04 0.95 0.94 1r7mA1 GLU 173 H -0.03 0.47 -0.37 -0.55 8.60 8.13 1r7mA1 GLU 173 HA 0.08 -0.02 0.47 -0.75 4.29 4.06 1r7mA1 GLU 173 HB2 0.02 -0.02 0.12 -0.04 2.09 2.18 1r7mA1 GLU 173 HB3 -0.15 0.20 0.24 -0.04 1.99 2.24 1r7mA1 GLU 173 HG2 -0.01 -0.03 0.01 -0.04 2.34 2.28 1r7mA1 GLU 173 HG3 -0.00 0.01 -0.17 -0.04 2.34 2.14 1r7mA1 TYR 174 H -0.16 0.48 -0.09 -0.55 8.29 7.97 1r7mA1 TYR 174 HA 0.04 0.02 0.41 -0.75 4.56 4.28 1r7mA1 TYR 174 HB2 -0.00 0.17 0.09 -0.04 3.06 3.28 1r7mA1 TYR 174 HB3 0.00 -0.05 -0.08 -0.04 2.98 2.81 1r7mA1 TYR 174 HD2 -0.00 0.09 -0.06 -0.04 7.15 7.13 1r7mA1 TYR 174 HE2 0.01 0.01 0.00 -0.04 6.85 6.83 1r7mA1 LEU 175 H 0.17 0.49 -0.16 -0.55 8.37 8.32 1r7mA1 LEU 175 HA 0.19 -0.06 0.36 -0.75 4.35 4.09 1r7mA1 LEU 175 HB2 0.27 0.13 0.10 -0.04 1.64 2.10 1r7mA1 LEU 175 HB3 0.47 -0.03 -0.05 -0.04 1.64 2.00 1r7mA1 LEU 175 HG 0.06 0.14 0.02 -0.04 1.64 1.83 1r7mA1 LEU 175 HD13 0.24 -0.00 -0.07 -0.04 0.93 1.05 1r7mA1 LEU 175 HD23 -0.07 -0.02 -0.05 -0.04 0.89 0.71 1r7mA1 VAL 176 H 0.17 0.66 -0.13 -0.55 8.24 8.39 1r7mA1 VAL 176 HA 0.17 -0.01 0.33 -0.75 4.13 3.86 1r7mA1 VAL 176 HB 0.13 0.08 0.14 -0.04 2.12 2.43 1r7mA1 VAL 176 HG13 0.13 -0.03 -0.13 -0.04 0.97 0.91 1r7mA1 VAL 176 HG23 0.14 0.03 -0.07 -0.04 0.95 1.01 1r7mA1 LYS 177 H 0.14 0.61 -0.18 -0.55 8.42 8.44 1r7mA1 LYS 177 HA 0.09 0.00 0.47 -0.75 4.32 4.13 1r7mA1 LYS 177 HB2 0.11 -0.03 0.14 -0.04 1.87 2.05 1r7mA1 LYS 177 HB3 0.15 0.17 0.25 -0.04 1.79 2.31 1r7mA1 LYS 177 HG2 0.07 -0.00 -0.30 -0.04 1.46 1.18 1r7mA1 LYS 177 HG3 0.06 -0.06 -0.01 -0.04 1.46 1.41 1r7mA1 LYS 177 HD2 0.05 -0.03 0.01 -0.04 1.69 1.68 1r7mA1 LYS 177 HD3 0.10 -0.03 0.03 -0.04 1.68 1.74 1r7mA1 LYS 177 HE2 0.16 -0.06 0.06 -0.04 2.99 3.11 1r7mA1 LYS 177 HE3 0.17 0.06 0.13 -0.04 2.99 3.30 1r7mA1 GLY 178 H 0.13 0.60 -0.07 -0.55 8.43 8.55 1r7mA1 GLY 178 HA2 0.05 -0.00 0.40 -0.51 4.01 3.94 1r7mA1 GLY 178 HA3 0.10 -0.05 0.31 -0.51 4.01 3.86 1r7mA1 LEU 179 H 0.20 0.63 -0.15 -0.55 8.37 8.49 1r7mA1 LEU 179 HA 0.37 0.01 0.36 -0.75 4.35 4.33 1r7mA1 LEU 179 HB2 0.22 0.16 0.11 -0.04 1.64 2.09 1r7mA1 LEU 179 HB3 0.19 -0.01 -0.12 -0.04 1.64 1.66 1r7mA1 LEU 179 HG 0.28 -0.03 -0.08 -0.04 1.64 1.78 1r7mA1 LEU 179 HD13 0.52 0.01 -0.09 -0.04 0.93 1.32 1r7mA1 LEU 179 HD23 0.18 -0.01 -0.17 -0.04 0.89 0.85 1r7mA1 ARG 180 H 0.12 0.58 -0.13 -0.55 8.46 8.48 1r7mA1 ARG 180 HA 0.10 0.10 0.52 -0.75 4.34 4.31 1r7mA1 ARG 180 HB2 0.08 0.04 0.25 -0.04 1.90 2.23 1r7mA1 ARG 180 HB3 0.07 -0.07 0.04 -0.04 1.80 1.80 1r7mA1 ARG 180 HG2 0.10 0.10 0.21 -0.04 1.67 2.04 1r7mA1 ARG 180 HG3 0.11 0.10 0.16 -0.04 1.67 2.00 1r7mA1 ARG 180 HD2 0.12 0.12 0.11 -0.04 3.22 3.53 1r7mA1 ARG 180 HD3 0.09 -0.06 0.03 -0.04 3.22 3.23 1r7mA1 ASN 181 H 0.05 0.59 0.05 -0.55 8.53 8.67 1r7mA1 ASN 181 HA 0.01 0.02 0.39 -0.75 4.76 4.43 1r7mA1 ASN 181 HB2 -0.00 0.06 0.16 -0.04 2.88 3.05 1r7mA1 ASN 181 HB3 -0.02 -0.03 0.01 -0.04 2.79 2.71 1r7mA1 ASN 181 HD21 0.03 -0.07 0.03 -0.04 7.03 6.98 1r7mA1 ASN 181 HD22 0.02 -0.02 -0.02 -0.04 7.74 7.68 1r7mA1 LYS 182 H -0.08 0.52 -0.11 -0.55 8.42 8.20 1r7mA1 LYS 182 HA -0.22 0.08 0.59 -0.75 4.32 4.02 1r7mA1 LYS 182 HB2 -0.25 -0.09 0.08 -0.04 1.87 1.57 1r7mA1 LYS 182 HB3 -0.47 0.13 0.09 -0.04 1.79 1.50 1r7mA1 LYS 182 HG2 -1.84 -0.03 -0.22 -0.04 1.46 -0.67 1r7mA1 LYS 182 HG3 -0.48 -0.04 0.05 -0.04 1.46 0.95 1r7mA1 LYS 182 HD2 -0.21 -0.07 -0.06 -0.04 1.69 1.31 1r7mA1 LYS 182 HD3 -0.37 -0.03 -0.12 -0.04 1.68 1.13 1r7mA1 LYS 182 HE2 -0.06 -0.05 0.00 -0.04 2.99 2.84 1r7mA1 LYS 182 HE3 -0.17 -0.09 0.01 -0.04 2.99 2.70 1r7mA1 PHE 183 H 0.00 0.41 -0.09 -0.55 8.34 8.11 1r7mA1 PHE 183 HA 0.04 0.24 0.98 -0.75 4.62 5.13 1r7mA1 PHE 183 HB2 0.09 0.06 0.07 -0.04 3.15 3.34 1r7mA1 PHE 183 HB3 0.07 -0.05 0.10 -0.04 3.06 3.14 1r7mA1 PHE 183 HD2 0.08 0.01 -0.04 -0.04 7.28 7.29 1r7mA1 PHE 183 HE2 0.09 -0.04 -0.12 -0.04 7.38 7.26 1r7mA1 PHE 183 HZ 0.07 0.15 -0.15 -0.04 7.32 7.35 1r7mA1 GLN 184 H 0.07 0.38 -0.19 -0.55 8.47 8.18 1r7mA1 GLN 184 HA 0.06 0.13 0.33 -0.75 4.36 4.13 1r7mA1 GLN 184 HB2 0.08 0.08 0.07 -0.04 2.15 2.33 1r7mA1 GLN 184 HB3 0.05 -0.09 0.15 -0.04 2.02 2.09 1r7mA1 GLN 184 HG2 0.07 0.02 -0.44 -0.04 2.40 2.00 1r7mA1 GLN 184 HG3 0.04 -0.07 -0.08 -0.04 2.39 2.24 1r7mA1 GLN 184 HE21 -0.02 0.28 0.03 -0.04 6.97 7.22 1r7mA1 GLN 184 HE22 -0.00 0.05 -0.22 -0.04 7.69 7.47 1r7mA1 LEU 185 H 0.15 0.24 -0.31 -0.55 8.37 7.90 1r7mA1 LEU 185 HA 0.08 0.06 0.57 -0.75 4.35 4.31 1r7mA1 LEU 185 HB2 0.14 0.01 -0.14 -0.04 1.64 1.61 1r7mA1 LEU 185 HB3 0.04 -0.08 -0.18 -0.04 1.64 1.38 1r7mA1 LEU 185 HG 0.25 0.12 -0.15 -0.04 1.64 1.82 1r7mA1 LEU 185 HD13 0.20 -0.02 -0.11 -0.04 0.93 0.96 1r7mA1 LEU 185 HD23 0.13 -0.01 -0.09 -0.04 0.89 0.88 1r7mA1 ASN 186 H 0.03 0.12 0.11 -0.55 8.53 8.24 1r7mA1 ASN 186 HA 0.09 0.21 0.74 -0.75 4.76 5.04 1r7mA1 ASN 186 HB2 0.06 0.09 0.06 -0.04 2.88 3.05 1r7mA1 ASN 186 HB3 0.04 -0.12 0.22 -0.04 2.79 2.89 1r7mA1 ASN 186 HD21 0.13 0.01 -0.01 -0.04 7.03 7.12 1r7mA1 ASN 186 HD22 0.07 -0.07 0.04 -0.04 7.74 7.74 1r7mA1 CYS 187 H 0.10 0.43 0.08 -0.55 8.50 8.56 1r7mA1 CYS 187 HA -0.08 0.17 1.08 -0.75 4.58 5.00 1r7mA1 CYS 187 HB2 -0.09 0.09 -0.05 -0.04 2.97 2.88 1r7mA1 CYS 187 HB3 -0.11 -0.12 -0.18 -0.04 2.97 2.53 1r7mA1 TYR 188 H -0.26 0.57 0.36 -0.55 8.29 8.41 1r7mA1 TYR 188 HA 0.06 0.08 0.50 -0.75 4.56 4.45 1r7mA1 TYR 188 HB2 0.03 -0.04 0.15 -0.04 3.06 3.16 1r7mA1 TYR 188 HB3 0.04 0.14 0.01 -0.04 2.98 3.13 1r7mA1 TYR 188 HD2 0.01 0.12 -0.34 -0.04 7.15 6.90 1r7mA1 TYR 188 HE2 -0.10 -0.02 -0.09 -0.04 6.85 6.59 1r7mA1 VAL 189 H 0.23 0.11 0.17 -0.55 8.24 8.20 1r7mA1 VAL 189 HA 0.10 0.26 0.78 -0.75 4.13 4.51 1r7mA1 VAL 189 HB 0.20 -0.04 0.13 -0.04 2.12 2.37 1r7mA1 VAL 189 HG13 0.24 -0.00 -0.10 -0.04 0.97 1.07 1r7mA1 VAL 189 HG23 0.15 -0.00 -0.04 -0.04 0.95 1.02 1r7mA1 LYS 190 H 0.08 0.56 0.42 -0.55 8.42 8.93 1r7mA1 LYS 190 HA 0.11 0.13 0.71 -0.75 4.32 4.52 1r7mA1 LYS 190 HB2 0.02 0.00 -0.04 -0.04 1.87 1.81 1r7mA1 LYS 190 HB3 0.09 0.02 0.08 -0.04 1.79 1.93 1r7mA1 LYS 190 HG2 -0.00 0.03 0.06 -0.04 1.46 1.50 1r7mA1 LYS 190 HG3 -0.20 0.01 -0.31 -0.04 1.46 0.93 1r7mA1 LYS 190 HD2 -0.59 -0.00 -0.07 -0.04 1.69 0.98 1r7mA1 LYS 190 HD3 -0.17 0.01 -0.01 -0.04 1.68 1.47 1r7mA1 LYS 190 HE2 -0.31 0.02 -0.04 -0.04 2.99 2.61 1r7mA1 LYS 190 HE3 -1.62 -0.02 -0.08 -0.04 2.99 1.22 1r7mA1 ILE 191 H 0.13 0.14 0.13 -0.55 8.25 8.11 1r7mA1 ILE 191 HA 0.13 0.39 0.91 -0.75 4.18 4.85 1r7mA1 ILE 191 HB 0.13 -0.02 0.01 -0.04 1.89 1.97 1r7mA1 ILE 191 HG12 0.27 -0.04 -0.43 -0.04 1.49 1.24 1r7mA1 ILE 191 HG13 0.21 0.01 -0.18 -0.04 1.21 1.21 1r7mA1 ILE 191 HG23 0.11 -0.03 -0.20 -0.04 0.93 0.77 1r7mA1 ILE 191 HD13 0.36 0.05 -0.60 -0.04 0.88 0.65 1r7mA1 ASN 192 H 0.08 0.58 0.11 -0.55 8.53 8.76 1r7mA1 ASN 192 HA 0.07 0.04 0.61 -0.75 4.76 4.73 1r7mA1 ASN 192 HB2 0.11 0.06 -0.16 -0.04 2.88 2.84 1r7mA1 ASN 192 HB3 0.06 0.09 -0.01 -0.04 2.79 2.89 1r7mA1 ASN 192 HD21 0.02 0.00 -0.01 -0.04 7.03 7.00 1r7mA1 ASN 192 HD22 0.06 0.02 0.07 -0.04 7.74 7.85 1r7mA1 LYS 193 H 0.04 0.17 0.11 -0.55 8.42 8.19 1r7mA1 LYS 193 HA 0.03 0.03 0.34 -0.75 4.32 3.97 1r7mA1 LYS 193 HB2 0.02 0.22 -0.13 -0.04 1.87 1.94 1r7mA1 LYS 193 HB3 0.02 0.04 0.25 -0.04 1.79 2.06 1r7mA1 LYS 193 HG2 0.02 -0.06 -0.05 -0.04 1.46 1.33 1r7mA1 LYS 193 HG3 0.01 0.05 -0.02 -0.04 1.46 1.45 1r7mA1 LYS 193 HD2 0.02 0.01 0.07 -0.04 1.69 1.74 1r7mA1 LYS 193 HD3 0.01 -0.02 0.04 -0.04 1.68 1.67 1r7mA1 LYS 193 HE2 0.01 0.03 0.02 -0.04 2.99 3.00 1r7mA1 LYS 193 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1r7mA1 ASN 194 H 0.07 -0.01 -0.23 -0.55 8.53 7.82 1r7mA1 ASN 194 HA 0.10 -0.05 0.20 -0.75 4.76 4.26 1r7mA1 ASN 194 HB2 0.06 0.26 -0.09 -0.04 2.88 3.07 1r7mA1 ASN 194 HB3 0.08 -0.01 0.15 -0.04 2.79 2.97 1r7mA1 ASN 194 HD21 0.03 -0.02 -0.07 -0.04 7.03 6.93 1r7mA1 ASN 194 HD22 0.04 0.07 -0.11 -0.04 7.74 7.70 1r7mA1 LYS 195 H 0.06 0.36 -0.70 -0.55 8.42 7.59 1r7mA1 LYS 195 HA 0.04 0.19 1.00 -0.75 4.32 4.80 1r7mA1 LYS 195 HB2 0.01 0.08 0.08 -0.04 1.87 2.00 1r7mA1 LYS 195 HB3 -0.03 0.05 0.10 -0.04 1.79 1.87 1r7mA1 LYS 195 HG2 -0.01 0.14 0.14 -0.04 1.46 1.70 1r7mA1 LYS 195 HG3 0.05 0.00 -0.09 -0.04 1.46 1.38 1r7mA1 LYS 195 HD2 0.02 0.08 0.02 -0.04 1.69 1.77 1r7mA1 LYS 195 HD3 -0.00 -0.01 0.04 -0.04 1.68 1.67 1r7mA1 LYS 195 HE2 0.02 0.06 0.05 -0.04 2.99 3.08 1r7mA1 LYS 195 HE3 0.04 -0.06 0.02 -0.04 2.99 2.95 1r7mA1 PRO 196 HA -0.08 0.19 0.57 -0.51 4.44 4.61 1r7mA1 PRO 196 HB2 -0.25 0.06 -0.11 -0.04 2.28 1.94 1r7mA1 PRO 196 HB3 -0.49 -0.06 0.02 -0.04 2.02 1.45 1r7mA1 PRO 196 HG2 -0.94 0.03 -0.09 -0.04 2.03 0.99 1r7mA1 PRO 196 HG3 -3.09 -0.05 0.05 -0.04 2.03 -1.11 1r7mA1 PRO 196 HD2 -0.24 0.30 0.17 -0.04 3.68 3.88 1r7mA1 PRO 196 HD3 -0.30 0.13 0.29 -0.04 3.65 3.74 1r7mA1 ILE 197 H 0.04 0.51 0.38 -0.55 8.25 8.62 1r7mA1 ILE 197 HA 0.04 0.01 0.78 -0.75 4.18 4.26 1r7mA1 ILE 197 HB 0.07 0.06 -0.04 -0.04 1.89 1.94 1r7mA1 ILE 197 HG12 0.10 0.08 -0.35 -0.04 1.49 1.28 1r7mA1 ILE 197 HG13 0.09 -0.09 -0.40 -0.04 1.21 0.77 1r7mA1 ILE 197 HG23 0.05 0.01 -0.25 -0.04 0.93 0.70 1r7mA1 ILE 197 HD13 0.22 0.00 -0.26 -0.04 0.88 0.80 1r7mA1 ILE 198 H 0.02 0.63 0.29 -0.55 8.25 8.64 1r7mA1 ILE 198 HA 0.01 0.21 0.99 -0.75 4.18 4.64 1r7mA1 ILE 198 HB -0.08 -0.02 0.13 -0.04 1.89 1.88 1r7mA1 ILE 198 HG12 0.11 0.01 -0.15 -0.04 1.49 1.42 1r7mA1 ILE 198 HG13 0.14 -0.04 -0.18 -0.04 1.21 1.08 1r7mA1 ILE 198 HG23 -0.06 -0.01 -0.30 -0.04 0.93 0.52 1r7mA1 ILE 198 HD13 0.26 0.00 -0.11 -0.04 0.88 0.99 1r7mA1 TYR 199 H -0.08 0.66 0.32 -0.55 8.29 8.63 1r7mA1 TYR 199 HA -0.27 0.19 0.78 -0.75 4.56 4.51 1r7mA1 TYR 199 HB2 -0.45 -0.02 -0.02 -0.04 3.06 2.53 1r7mA1 TYR 199 HB3 -0.75 0.07 0.13 -0.04 2.98 2.38 1r7mA1 TYR 199 HD2 -1.14 -0.01 -0.16 -0.04 7.15 5.81 1r7mA1 TYR 199 HE2 -1.30 -0.04 -0.08 -0.04 6.85 5.40 1r7mA1 ILE 200 H -0.68 0.98 0.32 -0.55 8.25 8.32 1r7mA1 ILE 200 HA -0.35 0.14 0.90 -0.75 4.18 4.11 1r7mA1 ILE 200 HB -0.49 -0.09 0.14 -0.04 1.89 1.41 1r7mA1 ILE 200 HG12 -0.29 -0.01 -0.28 -0.04 1.49 0.88 1r7mA1 ILE 200 HG13 -0.36 0.04 -0.42 -0.04 1.21 0.42 1r7mA1 ILE 200 HG23 -0.34 0.01 -0.20 -0.04 0.93 0.36 1r7mA1 ILE 200 HD13 -0.74 -0.00 -0.21 -0.04 0.88 -0.11 1r7mA1 ASP 201 H -0.25 0.66 0.27 -0.55 8.40 8.53 1r7mA1 ASP 201 HA -0.45 0.01 0.47 -0.75 4.63 3.91 1r7mA1 ASP 201 HB2 0.12 0.17 0.18 -0.04 2.71 3.14 1r7mA1 ASP 201 HB3 -0.00 -0.03 0.19 -0.04 2.70 2.82 1r7mA1 SER 202 H -0.14 0.14 0.19 -0.55 8.46 8.11 1r7mA1 SER 202 HA -0.07 0.35 0.11 -0.75 4.49 4.13 1r7mA1 SER 202 HB2 -0.05 0.08 0.12 -0.04 3.95 4.06 1r7mA1 SER 202 HB3 -0.07 -0.12 0.04 -0.04 3.93 3.74 1r7mA1 MET 203 H -0.01 0.02 -0.53 -0.55 8.47 7.40 1r7mA1 MET 203 HA 0.03 0.10 0.43 -0.75 4.52 4.32 1r7mA1 MET 203 HB2 0.03 -0.03 0.08 -0.04 2.15 2.18 1r7mA1 MET 203 HB3 0.02 0.01 0.02 -0.04 2.03 2.05 1r7mA1 MET 203 HG2 0.03 0.04 0.02 -0.04 2.63 2.68 1r7mA1 MET 203 HG3 0.03 -0.00 0.09 -0.04 2.56 2.63 1r7mA1 MET 203 HE3 0.04 0.01 -0.03 -0.04 2.10 2.07 1r7mA1 SER 204 H -0.01 0.68 -0.24 -0.55 8.46 8.34 1r7mA1 SER 204 HA 0.03 0.22 0.88 -0.75 4.49 4.87 1r7mA1 SER 204 HB2 -0.04 0.13 0.04 -0.04 3.95 4.04 1r7mA1 SER 204 HB3 0.03 0.03 0.16 -0.04 3.93 4.11 1r7mA1 TYR 205 H 0.11 0.33 -0.27 -0.55 8.29 7.92 1r7mA1 TYR 205 HA -0.00 0.04 0.32 -0.75 4.56 4.16 1r7mA1 TYR 205 HB2 -0.07 0.15 0.25 -0.04 3.06 3.35 1r7mA1 TYR 205 HB3 -0.04 -0.02 0.19 -0.04 2.98 3.08 1r7mA1 TYR 205 HD2 -0.05 -0.02 0.00 -0.04 7.15 7.04 1r7mA1 TYR 205 HE2 -0.13 0.01 -0.04 -0.04 6.85 6.65 1r7mA1 LEU 206 H 0.06 0.19 -0.10 -0.55 8.37 7.97 1r7mA1 LEU 206 HA -0.23 0.05 0.38 -0.75 4.35 3.80 1r7mA1 LEU 206 HB2 0.01 0.02 0.04 -0.04 1.64 1.67 1r7mA1 LEU 206 HB3 -0.01 0.02 0.02 -0.04 1.64 1.64 1r7mA1 LEU 206 HG 0.09 -0.01 0.07 -0.04 1.64 1.75 1r7mA1 LEU 206 HD13 0.03 0.01 0.02 -0.04 0.93 0.94 1r7mA1 LEU 206 HD23 0.03 0.01 0.01 -0.04 0.89 0.89 1r7mA1 ILE 207 H -0.00 0.14 -0.33 -0.55 8.25 7.50 1r7mA1 ILE 207 HA -0.01 0.02 0.40 -0.75 4.18 3.83 1r7mA1 ILE 207 HB 0.05 0.15 0.19 -0.04 1.89 2.23 1r7mA1 ILE 207 HG12 0.02 -0.03 0.03 -0.04 1.49 1.48 1r7mA1 ILE 207 HG13 0.02 -0.10 0.06 -0.04 1.21 1.16 1r7mA1 ILE 207 HG23 0.06 0.03 -0.09 -0.04 0.93 0.89 1r7mA1 ILE 207 HD13 0.05 0.01 0.06 -0.04 0.88 0.96 1r7mA1 PHE 208 H 0.07 0.60 -0.01 -0.55 8.34 8.45 1r7mA1 PHE 208 HA -0.17 -0.01 0.31 -0.75 4.62 4.00 1r7mA1 PHE 208 HB2 -0.13 -0.02 0.00 -0.04 3.15 2.96 1r7mA1 PHE 208 HB3 -0.22 0.11 0.10 -0.04 3.06 3.00 1r7mA1 PHE 208 HD2 -0.23 0.02 -0.11 -0.04 7.28 6.91 1r7mA1 PHE 208 HE2 -0.67 0.01 -0.12 -0.04 7.38 6.55 1r7mA1 PHE 208 HZ -0.13 0.01 -0.12 -0.04 7.32 7.05 1r7mA1 TYR 209 H -0.22 0.78 -0.07 -0.55 8.29 8.22 1r7mA1 TYR 209 HA -0.44 -0.01 0.38 -0.75 4.56 3.74 1r7mA1 TYR 209 HB2 -0.89 0.01 0.05 -0.04 3.06 2.19 1r7mA1 TYR 209 HB3 -0.46 0.05 0.13 -0.04 2.98 2.66 1r7mA1 TYR 209 HD2 -0.19 0.01 -0.06 -0.04 7.15 6.88 1r7mA1 TYR 209 HE2 -0.07 -0.00 -0.05 -0.04 6.85 6.69 1r7mA1 ASN 210 H -0.12 0.62 -0.03 -0.55 8.53 8.46 1r7mA1 ASN 210 HA -0.30 -0.02 0.41 -0.75 4.76 4.08 1r7mA1 ASN 210 HB2 -0.08 0.13 0.14 -0.04 2.88 3.03 1r7mA1 ASN 210 HB3 -0.09 -0.06 0.05 -0.04 2.79 2.65 1r7mA1 ASN 210 HD21 0.01 -0.10 -0.01 -0.04 7.03 6.88 1r7mA1 ASN 210 HD22 -0.02 -0.01 -0.03 -0.04 7.74 7.65 1r7mA1 LEU 211 H -0.25 0.41 -0.38 -0.55 8.37 7.61 1r7mA1 LEU 211 HA -0.13 0.02 0.53 -0.75 4.35 4.02 1r7mA1 LEU 211 HB2 -0.39 0.21 0.16 -0.04 1.64 1.59 1r7mA1 LEU 211 HB3 -0.33 -0.11 -0.02 -0.04 1.64 1.14 1r7mA1 LEU 211 HG -0.10 0.11 0.02 -0.04 1.64 1.63 1r7mA1 LEU 211 HD13 -0.26 -0.02 -0.07 -0.04 0.93 0.54 1r7mA1 LEU 211 HD23 -0.03 -0.02 0.01 -0.04 0.89 0.81 1r7mA1 ILE 212 H -0.47 0.44 -0.00 -0.55 8.25 7.66 1r7mA1 ILE 212 HA -0.04 0.16 0.72 -0.75 4.18 4.27 1r7mA1 ILE 212 HB -0.22 -0.12 0.11 -0.04 1.89 1.62 1r7mA1 ILE 212 HG12 -0.68 0.18 0.04 -0.04 1.49 0.98 1r7mA1 ILE 212 HG13 -0.40 0.01 -0.36 -0.04 1.21 0.42 1r7mA1 ILE 212 HG23 -0.69 0.05 -0.13 -0.04 0.93 0.12 1r7mA1 ILE 212 HD13 -0.76 -0.02 -0.10 -0.04 0.88 -0.04 1r7mA1 LYS 213 H -0.45 0.50 -0.15 -0.55 8.42 7.76 1r7mA1 LYS 213 HA -0.42 -0.03 0.38 -0.75 4.32 3.50 1r7mA1 LYS 213 HB2 -1.17 0.00 0.05 -0.04 1.87 0.71 1r7mA1 LYS 213 HB3 -0.48 0.11 0.11 -0.04 1.79 1.49 1r7mA1 LYS 213 HG2 -0.34 -0.05 -0.06 -0.04 1.46 0.96 1r7mA1 LYS 213 HG3 -0.28 0.00 -0.24 -0.04 1.46 0.90 1r7mA1 LYS 213 HD2 -0.14 -0.05 -0.09 -0.04 1.69 1.37 1r7mA1 LYS 213 HD3 -0.23 0.01 -0.08 -0.04 1.68 1.35 1r7mA1 LYS 213 HE2 -0.43 0.02 0.04 -0.04 2.99 2.58 1r7mA1 LYS 213 HE3 -0.13 -0.02 -0.03 -0.04 2.99 2.76 1r7mA1 PRO 214 HA -0.35 0.03 0.32 -0.51 4.44 3.92 1r7mA1 PRO 214 HB2 -1.50 -0.00 -0.09 -0.04 2.28 0.64 1r7mA1 PRO 214 HB3 -0.53 -0.04 0.07 -0.04 2.02 1.49 1r7mA1 PRO 214 HG2 -0.22 0.05 0.02 -0.04 2.03 1.85 1r7mA1 PRO 214 HG3 -0.25 -0.02 0.03 -0.04 2.03 1.75 1r7mA1 PRO 214 HD2 -0.20 0.22 -0.37 -0.04 3.68 3.29 1r7mA1 PRO 214 HD3 -0.29 0.17 -0.03 -0.04 3.65 3.46 1r7mA1 TYR 215 H -0.18 0.42 -0.65 -0.55 8.29 7.33 1r7mA1 TYR 215 HA -0.03 0.23 1.14 -0.75 4.56 5.15 1r7mA1 TYR 215 HB2 -0.06 0.03 -0.05 -0.04 3.06 2.94 1r7mA1 TYR 215 HB3 0.06 -0.08 0.02 -0.04 2.98 2.93 1r7mA1 TYR 215 HD2 0.01 0.07 -0.09 -0.04 7.15 7.10 1r7mA1 TYR 215 HE2 -0.01 0.08 -0.09 -0.04 6.85 6.78 1r7mA1 LEU 216 H -0.09 0.33 0.10 -0.55 8.37 8.15 1r7mA1 LEU 216 HA -0.15 -0.01 0.51 -0.75 4.35 3.94 1r7mA1 LEU 216 HB2 -0.07 0.02 -0.10 -0.04 1.64 1.45 1r7mA1 LEU 216 HB3 -0.04 -0.00 0.03 -0.04 1.64 1.58 1r7mA1 LEU 216 HG -0.14 0.16 -0.04 -0.04 1.64 1.57 1r7mA1 LEU 216 HD13 -0.12 -0.02 0.06 -0.04 0.93 0.81 1r7mA1 LEU 216 HD23 -0.01 -0.02 -0.10 -0.04 0.89 0.72 1r7mA1 ILE 217 H -0.23 0.05 0.13 -0.55 8.25 7.65 1r7mA1 ILE 217 HA -0.16 0.21 0.52 -0.75 4.18 4.00 1r7mA1 ILE 217 HB -0.19 -0.04 0.05 -0.04 1.89 1.67 1r7mA1 ILE 217 HG12 -0.25 0.06 0.01 -0.04 1.49 1.26 1r7mA1 ILE 217 HG13 -0.15 -0.19 -0.40 -0.04 1.21 0.43 1r7mA1 ILE 217 HG23 -0.67 0.04 0.01 -0.04 0.93 0.27 1r7mA1 ILE 217 HD13 -0.09 0.00 -0.17 -0.04 0.88 0.59 1r7mA1 PRO 218 HA -0.02 0.14 0.44 -0.51 4.44 4.49 1r7mA1 PRO 218 HB2 -0.02 -0.06 0.11 -0.04 2.28 2.27 1r7mA1 PRO 218 HB3 -0.01 0.06 0.07 -0.04 2.02 2.10 1r7mA1 PRO 218 HG2 -0.03 0.04 0.08 -0.04 2.03 2.08 1r7mA1 PRO 218 HG3 -0.04 0.12 0.08 -0.04 2.03 2.15 1r7mA1 PRO 218 HD2 -0.07 0.04 0.18 -0.04 3.68 3.79 1r7mA1 PRO 218 HD3 -0.08 0.25 0.21 -0.04 3.65 3.98 1r7mA1 GLN 219 H -0.03 0.15 -0.11 -0.55 8.47 7.93 1r7mA1 GLN 219 HA 0.05 0.12 0.37 -0.75 4.36 4.14 1r7mA1 GLN 219 HB2 0.01 -0.01 0.18 -0.04 2.15 2.29 1r7mA1 GLN 219 HB3 -0.00 0.03 0.10 -0.04 2.02 2.11 1r7mA1 GLN 219 HG2 -0.04 0.04 -0.16 -0.04 2.40 2.20 1r7mA1 GLN 219 HG3 -0.02 -0.09 -0.02 -0.04 2.39 2.22 1r7mA1 GLN 219 HE21 -0.02 0.06 0.02 -0.04 6.97 6.98 1r7mA1 GLN 219 HE22 -0.02 -0.02 0.01 -0.04 7.69 7.62 1r7mA1 MET 220 H -0.02 0.30 -0.96 -0.55 8.47 7.25 1r7mA1 MET 220 HA -0.03 0.16 0.81 -0.75 4.52 4.70 1r7mA1 MET 220 HB2 -0.23 -0.15 -0.21 -0.04 2.15 1.52 1r7mA1 MET 220 HB3 -0.17 0.14 -0.05 -0.04 2.03 1.91 1r7mA1 MET 220 HG2 -0.48 -0.04 0.04 -0.04 2.63 2.11 1r7mA1 MET 220 HG3 -0.31 0.03 0.08 -0.04 2.56 2.32 1r7mA1 MET 220 HE3 -0.69 -0.04 -0.03 -0.04 2.10 1.29 1r7mA1 MET 221 H 0.01 0.47 0.17 -0.55 8.47 8.57 1r7mA1 MET 221 HA 0.02 0.07 0.36 -0.75 4.52 4.21 1r7mA1 MET 221 HB2 0.02 0.11 0.25 -0.04 2.15 2.49 1r7mA1 MET 221 HB3 0.05 -0.02 0.04 -0.04 2.03 2.06 1r7mA1 MET 221 HG2 0.05 -0.03 -0.00 -0.04 2.63 2.60 1r7mA1 MET 221 HG3 0.06 -0.00 0.04 -0.04 2.56 2.61 1r7mA1 MET 221 HE3 -0.00 0.02 -0.11 -0.04 2.10 1.96 1r7mA1 TYR 222 H 0.18 0.05 -0.43 -0.55 8.29 7.55 1r7mA1 TYR 222 HA 0.02 0.08 0.32 -0.75 4.56 4.22 1r7mA1 TYR 222 HB2 0.02 0.00 0.06 -0.04 3.06 3.10 1r7mA1 TYR 222 HB3 0.00 -0.07 0.01 -0.04 2.98 2.89 1r7mA1 TYR 222 HD2 0.01 -0.03 -0.24 -0.04 7.15 6.84 1r7mA1 TYR 222 HE2 -0.02 0.02 0.02 -0.04 6.85 6.82 1r7mA1 LYS 223 H -0.53 0.40 -0.52 -0.55 8.42 7.22 1r7mA1 LYS 223 HA -0.27 0.03 0.47 -0.75 4.32 3.80 1r7mA1 LYS 223 HB2 -0.29 0.13 0.02 -0.04 1.87 1.69 1r7mA1 LYS 223 HB3 -0.25 -0.05 -0.13 -0.04 1.79 1.31 1r7mA1 LYS 223 HG2 -0.43 -0.05 0.00 -0.04 1.46 0.95 1r7mA1 LYS 223 HG3 -1.12 -0.09 0.01 -0.04 1.46 0.21 1r7mA1 LYS 223 HD2 -0.51 -0.07 0.02 -0.04 1.69 1.10 1r7mA1 LYS 223 HD3 -0.59 0.09 -0.14 -0.04 1.68 1.01 1r7mA1 LYS 223 HE2 -0.12 -0.07 0.04 -0.04 2.99 2.81 1r7mA1 LYS 223 HE3 -0.15 -0.17 0.06 -0.04 2.99 2.69 1r7mA1 LEU 224 H 0.03 0.42 -0.22 -0.55 8.37 8.05 1r7mA1 LEU 224 HA 0.17 0.06 0.47 -0.75 4.35 4.30 1r7mA1 LEU 224 HB2 0.08 0.08 0.04 -0.04 1.64 1.80 1r7mA1 LEU 224 HB3 0.16 0.02 0.02 -0.04 1.64 1.79 1r7mA1 LEU 224 HG 0.18 -0.03 -0.03 -0.04 1.64 1.73 1r7mA1 LEU 224 HD13 0.22 -0.02 -0.02 -0.04 0.93 1.07 1r7mA1 LEU 224 HD23 0.08 -0.01 -0.11 -0.04 0.89 0.81 1r7mA1 PRO 225 HA -0.12 0.17 0.27 -0.51 4.44 4.25 1r7mA1 PRO 225 HB2 -0.52 -0.05 0.05 -0.04 2.28 1.72 1r7mA1 PRO 225 HB3 -0.26 0.18 0.08 -0.04 2.02 1.98 1r7mA1 PRO 225 HG2 -0.47 0.01 -0.05 -0.04 2.03 1.48 1r7mA1 PRO 225 HG3 -0.18 0.07 -0.06 -0.04 2.03 1.82 1r7mA1 PRO 225 HD2 -0.17 0.05 0.10 -0.04 3.68 3.61 1r7mA1 PRO 225 HD3 0.06 0.15 0.12 -0.04 3.65 3.94