============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. PHE 2 1.000 -9.778 -15.868 -21.025 -99.200 -91.000 TRP 4 1.040 -9.106 -11.341 -22.612 -99.200 -91.000 TRP6 4 1.020 -10.491 -12.105 -24.370 -99.200 -91.000 TYR 7 0.840 -9.921 -17.811 -26.030 -99.200 -91.000 PHE 21 1.000 -14.439 -2.678 -27.314 -99.200 -91.000 PHE 32 1.000 -22.309 5.703 -7.811 -99.200 -91.000 PHE 75 1.000 -31.832 -0.761 -13.406 -99.200 -91.000 TRP 76 1.040 -25.912 -6.346 -12.898 -99.200 -91.000 TRP6 76 1.020 -24.241 -6.437 -11.223 -99.200 -91.000 HIS 85 0.900 -28.574 11.584 -15.413 -99.200 -91.000 HIS 89 0.900 -29.893 14.904 -14.663 -99.200 -91.000 PHE 103 1.000 -45.616 2.405 -6.286 -99.200 -91.000 TRP 110 1.040 -44.591 8.427 -7.765 -99.200 -91.000 TRP6 110 1.020 -42.808 7.019 -7.130 -99.200 -91.000 TYR 113 0.840 -42.931 3.645 -2.129 -99.200 -91.000 PHE 129 1.000 -24.516 9.664 -9.817 -99.200 -91.000 PHE 141 1.000 -16.510 -3.130 -31.761 -99.200 -91.000 HIS 172 0.900 -24.977 -12.383 -34.007 -99.200 -91.000 PHE 175 1.000 -21.895 -13.517 -24.791 -99.200 -91.000 TRP 178 1.040 -21.024 -19.966 -22.629 -99.200 -91.000 TRP6 178 1.020 -22.147 -21.240 -20.975 -99.200 -91.000 PHE 182 1.000 -26.621 -18.354 -22.721 -99.200 -91.000 TYR 184 0.840 -25.425 -9.064 -26.609 -99.200 -91.000 TRP 185 1.040 -27.801 -9.088 -35.019 -99.200 -91.000 TRP6 185 1.020 -26.140 -8.552 -36.628 -99.200 -91.000 TYR 188 0.840 -20.526 2.766 -33.711 -99.200 -91.000 PHE 194 1.000 -17.624 -3.465 -20.340 -99.200 -91.000 TRP 198 1.040 -12.452 -1.537 -19.806 -99.200 -91.000 TRP6 198 1.020 -14.161 -1.121 -18.239 -99.200 -91.000 HIS 204 0.900 -17.749 -7.517 -13.887 -99.200 -91.000 HIS 211 0.900 -15.524 -26.180 -19.298 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2r5aA1 ALA 174 HA 0.07 -0.12 0.23 -0.75 4.34 3.77 2r5aA1 ALA 174 HB3 0.04 0.00 0.02 -0.04 1.41 1.42 2r5aA1 PHE 175 H 0.17 0.06 0.08 -0.55 8.34 8.11 2r5aA1 PHE 175 HA -0.13 0.10 0.47 -0.75 4.62 4.30 2r5aA1 PHE 175 HB2 -0.19 0.17 0.04 -0.04 3.15 3.12 2r5aA1 PHE 175 HB3 -0.24 -0.10 0.07 -0.04 3.06 2.75 2r5aA1 PHE 175 HD2 -1.07 -0.02 -0.10 -0.04 7.28 6.05 2r5aA1 PHE 175 HE2 -1.26 0.00 -0.04 -0.04 7.38 6.04 2r5aA1 PHE 175 HZ -1.61 0.02 -0.02 -0.04 7.32 5.67 2r5aA1 ASP 176 H -0.65 0.21 0.14 -0.55 8.40 7.56 2r5aA1 ASP 176 HA -0.14 0.12 0.59 -0.75 4.63 4.44 2r5aA1 ASP 176 HB2 -0.20 0.16 0.16 -0.04 2.71 2.78 2r5aA1 ASP 176 HB3 -0.33 -0.01 0.24 -0.04 2.70 2.56 2r5aA1 TRP 177 H 0.13 0.45 0.15 -0.55 7.97 8.15 2r5aA1 TRP 177 HA 0.08 0.09 0.43 -0.75 4.62 4.47 2r5aA1 TRP 177 HB2 0.09 0.05 0.11 -0.04 3.23 3.44 2r5aA1 TRP 177 HB3 0.13 0.04 -0.09 -0.04 3.23 3.27 2r5aA1 TRP 177 HD1 0.20 0.09 0.03 -0.04 7.22 7.51 2r5aA1 TRP 177 HE1 0.16 -0.04 -0.02 -0.04 10.20 10.26 2r5aA1 TRP 177 HE3 0.36 -0.05 -0.02 -0.04 7.59 7.84 2r5aA1 TRP 177 HZ2 0.01 0.07 -0.16 -0.04 7.44 7.33 2r5aA1 TRP 177 HZ3 0.36 0.05 -0.04 -0.04 7.13 7.46 2r5aA1 TRP 177 HH2 0.09 0.08 0.13 -0.04 7.19 7.45 2r5aA1 ASP 178 H 0.16 0.14 -0.08 -0.55 8.40 8.07 2r5aA1 ASP 178 HA 0.14 0.11 0.34 -0.75 4.63 4.46 2r5aA1 ASP 178 HB2 0.05 -0.03 0.08 -0.04 2.71 2.78 2r5aA1 ASP 178 HB3 0.05 0.07 -0.02 -0.04 2.70 2.76 2r5aA1 ALA 179 H -0.00 0.08 -0.27 -0.55 8.40 7.66 2r5aA1 ALA 179 HA 0.01 0.10 0.50 -0.75 4.34 4.20 2r5aA1 ALA 179 HB3 -0.05 0.04 0.07 -0.04 1.41 1.43 2r5aA1 TYR 180 H 0.06 0.32 -0.20 -0.55 8.29 7.92 2r5aA1 TYR 180 HA -0.02 0.06 0.48 -0.75 4.56 4.32 2r5aA1 TYR 180 HB2 -0.30 0.04 0.10 -0.04 3.06 2.86 2r5aA1 TYR 180 HB3 -0.00 0.03 0.15 -0.04 2.98 3.11 2r5aA1 TYR 180 HD2 0.13 -0.00 -0.04 -0.04 7.15 7.19 2r5aA1 TYR 180 HE2 0.09 0.01 -0.04 -0.04 6.85 6.87 2r5aA1 LEU 181 H 0.25 0.68 -0.02 -0.55 8.37 8.73 2r5aA1 LEU 181 HA 0.03 0.02 0.50 -0.75 4.35 4.16 2r5aA1 LEU 181 HB2 0.15 0.04 0.06 -0.04 1.64 1.85 2r5aA1 LEU 181 HB3 0.10 0.30 0.05 -0.04 1.64 2.05 2r5aA1 LEU 181 HG 0.59 0.03 -0.01 -0.04 1.64 2.21 2r5aA1 LEU 181 HD13 0.13 -0.04 -0.08 -0.04 0.93 0.89 2r5aA1 LEU 181 HD23 0.22 -0.03 -0.33 -0.04 0.89 0.71 2r5aA1 GLU 182 H 0.04 0.24 -0.41 -0.55 8.60 7.93 2r5aA1 GLU 182 HA 0.00 0.10 0.65 -0.75 4.29 4.29 2r5aA1 GLU 182 HB2 0.02 0.17 0.19 -0.04 2.09 2.43 2r5aA1 GLU 182 HB3 0.00 0.06 0.12 -0.04 1.99 2.13 2r5aA1 GLU 182 HG2 0.00 -0.01 0.05 -0.04 2.34 2.34 2r5aA1 GLU 182 HG3 0.01 -0.01 0.06 -0.04 2.34 2.35 2r5aA1 GLU 183 H -0.03 0.41 -0.02 -0.55 8.60 8.42 2r5aA1 GLU 183 HA -0.03 0.09 0.48 -0.75 4.29 4.08 2r5aA1 GLU 183 HB2 -0.02 -0.04 0.12 -0.04 2.09 2.11 2r5aA1 GLU 183 HB3 -0.01 0.05 0.14 -0.04 1.99 2.13 2r5aA1 GLU 183 HG2 -0.10 0.10 0.06 -0.04 2.34 2.36 2r5aA1 GLU 183 HG3 -0.04 -0.02 -0.16 -0.04 2.34 2.08 2r5aA1 THR 184 H -0.16 0.31 -0.28 -0.55 8.28 7.60 2r5aA1 THR 184 HA -0.10 0.15 0.79 -0.75 4.39 4.48 2r5aA1 THR 184 HB -0.16 -0.03 0.10 -0.04 4.32 4.18 2r5aA1 THR 184 HG23 -0.52 -0.01 -0.02 -0.04 1.22 0.63 2r5aA1 GLY 185 H -0.05 0.22 -0.59 -0.55 8.43 7.47 2r5aA1 GLY 185 HA2 -0.01 0.05 0.32 -0.51 4.01 3.86 2r5aA1 GLY 185 HA3 -0.02 -0.03 0.39 -0.51 4.01 3.84 2r5aA1 SER 186 H -0.02 0.55 0.05 -0.55 8.46 8.49 2r5aA1 SER 186 HA 0.01 0.19 0.88 -0.75 4.49 4.81 2r5aA1 SER 186 HB2 -0.01 -0.11 -0.04 -0.04 3.95 3.76 2r5aA1 SER 186 HB3 0.05 0.02 0.03 -0.04 3.93 3.99 2r5aA1 GLU 187 H 0.03 0.25 0.16 -0.55 8.60 8.49 2r5aA1 GLU 187 HA 0.03 0.13 0.90 -0.75 4.29 4.60 2r5aA1 GLU 187 HB2 0.02 -0.00 0.05 -0.04 2.09 2.12 2r5aA1 GLU 187 HB3 0.02 0.11 -0.09 -0.04 1.99 1.99 2r5aA1 GLU 187 HG2 0.01 -0.00 0.01 -0.04 2.34 2.33 2r5aA1 GLU 187 HG3 0.01 0.02 -0.15 -0.04 2.34 2.18 2r5aA1 ALA 188 H 0.01 0.14 0.14 -0.55 8.40 8.14 2r5aA1 ALA 188 HA -0.05 0.08 0.88 -0.75 4.34 4.50 2r5aA1 ALA 188 HB3 -0.15 -0.01 0.08 -0.04 1.41 1.29 2r5aA1 ALA 189 H 0.07 0.61 0.28 -0.55 8.40 8.81 2r5aA1 ALA 189 HA 0.05 0.07 0.55 -0.75 4.34 4.25 2r5aA1 ALA 189 HB3 0.23 -0.01 0.04 -0.04 1.41 1.63 2r5aA1 PRO 190 HA 0.03 0.06 0.46 -0.51 4.44 4.47 2r5aA1 PRO 190 HB2 -0.03 -0.08 -0.03 -0.04 2.28 2.10 2r5aA1 PRO 190 HB3 -0.01 0.03 0.12 -0.04 2.02 2.12 2r5aA1 PRO 190 HG2 -0.05 0.06 0.07 -0.04 2.03 2.07 2r5aA1 PRO 190 HG3 -0.02 0.07 0.11 -0.04 2.03 2.16 2r5aA1 PRO 190 HD2 -0.08 0.08 0.19 -0.04 3.68 3.82 2r5aA1 PRO 190 HD3 -0.01 0.22 0.29 -0.04 3.65 4.11 2r5aA1 ALA 191 H 0.04 0.14 0.18 -0.55 8.40 8.22 2r5aA1 ALA 191 HA 0.13 0.10 0.36 -0.75 4.34 4.18 2r5aA1 ALA 191 HB3 0.06 0.03 0.11 -0.04 1.41 1.56 2r5aA1 LYS 192 H 0.03 0.01 -0.27 -0.55 8.42 7.63 2r5aA1 LYS 192 HA 0.03 0.17 0.37 -0.75 4.32 4.14 2r5aA1 LYS 192 HB2 -0.02 0.02 0.07 -0.04 1.87 1.90 2r5aA1 LYS 192 HB3 -0.00 -0.04 0.05 -0.04 1.79 1.76 2r5aA1 LYS 192 HG2 -0.07 -0.05 -0.17 -0.04 1.46 1.14 2r5aA1 LYS 192 HG3 -0.09 0.03 -0.25 -0.04 1.46 1.11 2r5aA1 LYS 192 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.59 2r5aA1 LYS 192 HD3 -0.04 0.01 -0.04 -0.04 1.68 1.56 2r5aA1 LYS 192 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.89 2r5aA1 LYS 192 HE3 -0.05 0.01 -0.05 -0.04 2.99 2.86 2r5aA1 CYS 193 H -0.09 0.45 -0.48 -0.55 8.50 7.83 2r5aA1 CYS 193 HA -0.45 -0.01 0.57 -0.75 4.58 3.93 2r5aA1 CYS 193 HB2 -1.09 0.14 -0.09 -0.04 2.97 1.88 2r5aA1 CYS 193 HB3 -2.58 -0.13 -0.03 -0.04 2.97 0.19 2r5aA1 PHE 194 H 0.17 0.45 -0.21 -0.55 8.34 8.21 2r5aA1 PHE 194 HA 0.06 0.15 0.52 -0.75 4.62 4.60 2r5aA1 PHE 194 HB2 -0.06 0.10 0.07 -0.04 3.15 3.22 2r5aA1 PHE 194 HB3 -0.13 0.11 -0.16 -0.04 3.06 2.84 2r5aA1 PHE 194 HD2 -0.10 0.18 -0.27 -0.04 7.28 7.05 2r5aA1 PHE 194 HE2 -0.00 0.04 -0.35 -0.04 7.38 7.02 2r5aA1 PHE 194 HZ 0.15 -0.05 -0.17 -0.04 7.32 7.21 2r5aA1 LYS 195 H 0.07 0.23 0.11 -0.55 8.42 8.28 2r5aA1 LYS 195 HA 0.05 0.31 0.83 -0.75 4.32 4.76 2r5aA1 LYS 195 HB2 0.00 -0.10 0.18 -0.04 1.87 1.91 2r5aA1 LYS 195 HB3 -0.02 0.12 0.19 -0.04 1.79 2.03 2r5aA1 LYS 195 HG2 0.01 -0.06 -0.07 -0.04 1.46 1.30 2r5aA1 LYS 195 HG3 0.02 0.16 -0.21 -0.04 1.46 1.39 2r5aA1 LYS 195 HD2 -0.03 -0.10 0.04 -0.04 1.69 1.56 2r5aA1 LYS 195 HD3 -0.03 0.01 0.06 -0.04 1.68 1.68 2r5aA1 LYS 195 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.91 2r5aA1 LYS 195 HE3 0.02 0.19 -0.10 -0.04 2.99 3.06 2r5aA1 GLN 196 H 0.08 0.59 -0.23 -0.55 8.47 8.36 2r5aA1 GLN 196 HA 0.02 0.06 0.53 -0.75 4.36 4.21 2r5aA1 GLN 196 HB2 -0.11 -0.02 -0.07 -0.04 2.15 1.92 2r5aA1 GLN 196 HB3 -0.14 -0.02 0.06 -0.04 2.02 1.88 2r5aA1 GLN 196 HG2 -0.22 -0.04 -0.39 -0.04 2.40 1.71 2r5aA1 GLN 196 HG3 -0.72 -0.11 0.04 -0.04 2.39 1.56 2r5aA1 GLN 196 HE21 -0.60 0.11 0.15 -0.04 6.97 6.59 2r5aA1 GLN 196 HE22 -0.93 0.35 0.00 -0.04 7.69 7.06 2r5aA1 ALA 197 H 0.27 0.09 0.08 -0.55 8.40 8.29 2r5aA1 ALA 197 HA 0.15 0.06 0.60 -0.75 4.34 4.39 2r5aA1 ALA 197 HB3 0.20 0.02 0.08 -0.04 1.41 1.68 2r5aA1 GLN 198 H 0.12 0.09 0.14 -0.55 8.47 8.28 2r5aA1 GLN 198 HA 0.15 0.07 0.38 -0.75 4.36 4.20 2r5aA1 GLN 198 HB2 0.06 -0.04 0.08 -0.04 2.15 2.22 2r5aA1 GLN 198 HB3 0.06 -0.02 0.04 -0.04 2.02 2.06 2r5aA1 GLN 198 HG2 0.08 0.05 0.05 -0.04 2.40 2.54 2r5aA1 GLN 198 HG3 0.07 0.00 0.13 -0.04 2.39 2.55 2r5aA1 GLN 198 HE21 0.03 -0.03 0.00 -0.04 6.97 6.94 2r5aA1 GLN 198 HE22 0.04 -0.00 0.01 -0.04 7.69 7.70 2r5aA1 ASN 199 H 0.08 0.05 -0.14 -0.55 8.53 7.98 2r5aA1 ASN 199 HA -0.10 0.21 0.79 -0.75 4.76 4.91 2r5aA1 ASN 199 HB2 -0.01 -0.04 -0.03 -0.04 2.88 2.76 2r5aA1 ASN 199 HB3 -0.07 0.10 0.00 -0.04 2.79 2.77 2r5aA1 ASN 199 HD21 0.01 -0.02 -0.06 -0.04 7.03 6.92 2r5aA1 ASN 199 HD22 0.01 0.00 -0.03 -0.04 7.74 7.68 2r5aA1 PRO 200 HA -0.16 0.07 0.43 -0.51 4.44 4.27 2r5aA1 PRO 200 HB2 -0.45 0.06 -0.03 -0.04 2.28 1.81 2r5aA1 PRO 200 HB3 -1.07 -0.03 0.04 -0.04 2.02 0.92 2r5aA1 PRO 200 HG2 -0.86 0.01 -0.25 -0.04 2.03 0.89 2r5aA1 PRO 200 HG3 -2.47 0.01 -0.01 -0.04 2.03 -0.47 2r5aA1 PRO 200 HD2 -0.36 0.10 0.10 -0.04 3.68 3.48 2r5aA1 PRO 200 HD3 -0.52 0.17 0.14 -0.04 3.65 3.39 2r5aA1 PRO 201 HA 0.05 0.03 0.41 -0.51 4.44 4.41 2r5aA1 PRO 201 HB2 0.11 0.10 -0.02 -0.04 2.28 2.43 2r5aA1 PRO 201 HB3 0.12 0.05 0.11 -0.04 2.02 2.25 2r5aA1 PRO 201 HG2 0.19 -0.01 0.12 -0.04 2.03 2.29 2r5aA1 PRO 201 HG3 0.23 0.00 0.10 -0.04 2.03 2.31 2r5aA1 PRO 201 HD2 0.34 0.02 0.23 -0.04 3.68 4.22 2r5aA1 PRO 201 HD3 0.37 0.14 0.23 -0.04 3.65 4.34 2r5aA1 ASN 202 H 0.03 0.06 0.15 -0.55 8.53 8.23 2r5aA1 ASN 202 HA 0.01 0.09 0.49 -0.75 4.76 4.59 2r5aA1 ASN 202 HB2 0.02 -0.02 0.10 -0.04 2.88 2.94 2r5aA1 ASN 202 HB3 0.01 0.00 -0.07 -0.04 2.79 2.69 2r5aA1 ASN 202 HD21 -0.01 -0.01 -0.00 -0.04 7.03 6.97 2r5aA1 ASN 202 HD22 0.00 -0.02 -0.01 -0.04 7.74 7.67 2r5aA1 ASN 203 H 0.04 0.19 0.12 -0.55 8.53 8.33 2r5aA1 ASN 203 HA 0.16 0.12 0.88 -0.75 4.76 5.16 2r5aA1 ASN 203 HB2 0.08 0.04 0.10 -0.04 2.88 3.05 2r5aA1 ASN 203 HB3 0.06 0.03 0.23 -0.04 2.79 3.07 2r5aA1 ASN 203 HD21 0.02 0.02 -0.20 -0.04 7.03 6.83 2r5aA1 ASN 203 HD22 0.08 0.29 -0.06 -0.04 7.74 8.00 2r5aA1 ASP 204 H 0.08 0.29 0.05 -0.55 8.40 8.28 2r5aA1 ASP 204 HA -0.00 0.19 0.74 -0.75 4.63 4.80 2r5aA1 ASP 204 HB2 -0.12 0.05 0.04 -0.04 2.71 2.64 2r5aA1 ASP 204 HB3 -0.10 -0.04 0.13 -0.04 2.70 2.65 2r5aA1 PHE 205 H 0.30 0.06 -0.21 -0.55 8.34 7.95 2r5aA1 PHE 205 HA -0.09 0.05 0.52 -0.75 4.62 4.35 2r5aA1 PHE 205 HB2 -0.08 0.02 -0.03 -0.04 3.15 3.02 2r5aA1 PHE 205 HB3 -0.10 0.02 -0.10 -0.04 3.06 2.84 2r5aA1 PHE 205 HD2 -0.15 -0.06 -0.03 -0.04 7.28 7.00 2r5aA1 PHE 205 HE2 -0.47 0.12 -0.08 -0.04 7.38 6.91 2r5aA1 PHE 205 HZ -1.84 0.02 -0.18 -0.04 7.32 5.27 2r5aA1 LYS 206 H 0.04 0.12 0.14 -0.55 8.42 8.17 2r5aA1 LYS 206 HA 0.03 0.21 0.90 -0.75 4.32 4.70 2r5aA1 LYS 206 HB2 -0.00 -0.04 -0.00 -0.04 1.87 1.78 2r5aA1 LYS 206 HB3 0.00 0.04 0.04 -0.04 1.79 1.82 2r5aA1 LYS 206 HG2 -0.03 0.05 -0.14 -0.04 1.46 1.31 2r5aA1 LYS 206 HG3 -0.01 -0.02 -0.04 -0.04 1.46 1.34 2r5aA1 LYS 206 HD2 0.00 -0.05 -0.03 -0.04 1.69 1.56 2r5aA1 LYS 206 HD3 0.01 0.26 -0.43 -0.04 1.68 1.49 2r5aA1 LYS 206 HE2 -0.02 0.05 -0.10 -0.04 2.99 2.88 2r5aA1 LYS 206 HE3 -0.01 -0.06 -0.05 -0.04 2.99 2.82 2r5aA1 ILE 207 H 0.01 0.14 0.07 -0.55 8.25 7.91 2r5aA1 ILE 207 HA -0.02 0.07 0.33 -0.75 4.18 3.81 2r5aA1 ILE 207 HB -0.01 -0.03 0.10 -0.04 1.89 1.91 2r5aA1 ILE 207 HG12 -0.04 -0.01 -0.45 -0.04 1.49 0.94 2r5aA1 ILE 207 HG13 -0.01 -0.04 -0.15 -0.04 1.21 0.96 2r5aA1 ILE 207 HG23 -0.02 0.02 -0.12 -0.04 0.93 0.78 2r5aA1 ILE 207 HD13 -0.01 -0.00 -0.02 -0.04 0.88 0.80 2r5aA1 GLY 208 H -0.01 0.66 0.34 -0.55 8.43 8.87 2r5aA1 GLY 208 HA2 0.00 -0.02 0.36 -0.51 4.01 3.84 2r5aA1 GLY 208 HA3 0.00 0.13 0.75 -0.51 4.01 4.38 2r5aA1 MET 209 H 0.03 0.46 -0.09 -0.55 8.47 8.32 2r5aA1 MET 209 HA 0.04 0.09 0.28 -0.75 4.52 4.17 2r5aA1 MET 209 HB2 0.10 0.12 0.16 -0.04 2.15 2.49 2r5aA1 MET 209 HB3 0.11 -0.04 -0.09 -0.04 2.03 1.97 2r5aA1 MET 209 HG2 0.01 0.02 -0.37 -0.04 2.63 2.25 2r5aA1 MET 209 HG3 0.01 0.03 -0.09 -0.04 2.56 2.47 2r5aA1 MET 209 HE3 -0.10 0.06 0.04 -0.04 2.10 2.06 2r5aA1 LYS 210 H 0.07 0.55 0.48 -0.55 8.42 8.96 2r5aA1 LYS 210 HA 0.08 0.29 1.14 -0.75 4.32 5.07 2r5aA1 LYS 210 HB2 0.07 -0.05 0.17 -0.04 1.87 2.02 2r5aA1 LYS 210 HB3 0.08 -0.05 0.14 -0.04 1.79 1.92 2r5aA1 LYS 210 HG2 0.05 -0.01 -0.04 -0.04 1.46 1.41 2r5aA1 LYS 210 HG3 0.04 0.15 0.12 -0.04 1.46 1.73 2r5aA1 LYS 210 HD2 0.04 -0.03 -0.04 -0.04 1.69 1.62 2r5aA1 LYS 210 HD3 0.06 -0.10 -0.06 -0.04 1.68 1.54 2r5aA1 LYS 210 HE2 0.01 0.01 0.06 -0.04 2.99 3.04 2r5aA1 LYS 210 HE3 0.01 0.04 0.02 -0.04 2.99 3.02 2r5aA1 LEU 211 H 0.12 0.68 0.45 -0.55 8.37 9.09 2r5aA1 LEU 211 HA 0.21 -0.01 0.69 -0.75 4.35 4.49 2r5aA1 LEU 211 HB2 0.42 0.20 0.17 -0.04 1.64 2.38 2r5aA1 LEU 211 HB3 0.47 0.02 -0.07 -0.04 1.64 2.02 2r5aA1 LEU 211 HG 0.24 0.02 -0.19 -0.04 1.64 1.68 2r5aA1 LEU 211 HD13 0.08 0.04 -0.29 -0.04 0.93 0.72 2r5aA1 LEU 211 HD23 0.12 -0.01 -0.31 -0.04 0.89 0.66 2r5aA1 GLU 212 H 0.16 0.77 0.26 -0.55 8.60 9.25 2r5aA1 GLU 212 HA 0.14 0.30 1.03 -0.75 4.29 5.00 2r5aA1 GLU 212 HB2 0.13 0.03 -0.04 -0.04 2.09 2.18 2r5aA1 GLU 212 HB3 0.14 0.02 -0.10 -0.04 1.99 2.00 2r5aA1 GLU 212 HG2 0.12 0.07 -0.14 -0.04 2.34 2.35 2r5aA1 GLU 212 HG3 0.11 -0.06 -0.25 -0.04 2.34 2.10 2r5aA1 ALA 213 H 0.14 0.72 0.31 -0.55 8.40 9.02 2r5aA1 ALA 213 HA 0.14 0.38 0.92 -0.75 4.34 5.02 2r5aA1 ALA 213 HB3 0.26 -0.00 -0.12 -0.04 1.41 1.50 2r5aA1 LEU 214 H 0.08 0.41 0.21 -0.55 8.37 8.52 2r5aA1 LEU 214 HA 0.01 0.29 0.78 -0.75 4.35 4.67 2r5aA1 LEU 214 HB2 -0.01 -0.08 0.09 -0.04 1.64 1.60 2r5aA1 LEU 214 HB3 -0.04 0.03 -0.07 -0.04 1.64 1.52 2r5aA1 LEU 214 HG 0.06 -0.00 0.06 -0.04 1.64 1.72 2r5aA1 LEU 214 HD13 0.01 0.01 0.02 -0.04 0.93 0.93 2r5aA1 LEU 214 HD23 0.03 0.02 -0.18 -0.04 0.89 0.72 2r5aA1 ASP 215 H -0.06 0.61 0.22 -0.55 8.40 8.62 2r5aA1 ASP 215 HA -0.20 0.09 0.46 -0.75 4.63 4.22 2r5aA1 ASP 215 HB2 -0.08 0.07 0.06 -0.04 2.71 2.71 2r5aA1 ASP 215 HB3 -0.10 0.25 0.21 -0.04 2.70 3.02 2r5aA1 PRO 216 HA -0.19 0.09 0.33 -0.51 4.44 4.15 2r5aA1 PRO 216 HB2 -0.22 0.02 -0.04 -0.04 2.28 2.00 2r5aA1 PRO 216 HB3 -0.22 0.04 0.07 -0.04 2.02 1.88 2r5aA1 PRO 216 HG2 -1.07 0.08 0.03 -0.04 2.03 1.02 2r5aA1 PRO 216 HG3 -0.99 0.08 0.05 -0.04 2.03 1.13 2r5aA1 PRO 216 HD2 -0.50 -0.01 0.17 -0.04 3.68 3.29 2r5aA1 PRO 216 HD3 -0.94 0.31 0.26 -0.04 3.65 3.24 2r5aA1 ARG 217 H -0.14 0.01 -0.38 -0.55 8.46 7.40 2r5aA1 ARG 217 HA -0.07 0.21 0.70 -0.75 4.34 4.43 2r5aA1 ARG 217 HB2 -0.06 -0.12 0.00 -0.04 1.90 1.68 2r5aA1 ARG 217 HB3 -0.05 0.03 0.09 -0.04 1.80 1.84 2r5aA1 ARG 217 HG2 -0.04 0.06 -0.02 -0.04 1.67 1.63 2r5aA1 ARG 217 HG3 -0.07 -0.01 -0.14 -0.04 1.67 1.41 2r5aA1 ARG 217 HD2 -0.01 0.08 -0.01 -0.04 3.22 3.23 2r5aA1 ARG 217 HD3 -0.03 -0.10 -0.01 -0.04 3.22 3.04 2r5aA1 ASN 218 H -0.10 0.24 -0.37 -0.55 8.53 7.76 2r5aA1 ASN 218 HA -0.06 0.05 0.10 -0.75 4.76 4.10 2r5aA1 ASN 218 HB2 -0.06 0.17 0.24 -0.04 2.88 3.19 2r5aA1 ASN 218 HB3 -0.08 -0.05 0.19 -0.04 2.79 2.81 2r5aA1 ASN 218 HD21 -0.05 0.01 0.00 -0.04 7.03 6.95 2r5aA1 ASN 218 HD22 -0.07 0.04 0.03 -0.04 7.74 7.70 2r5aA1 VAL 219 H -0.05 0.17 0.01 -0.55 8.24 7.82 2r5aA1 VAL 219 HA -0.06 0.21 0.16 -0.75 4.13 3.69 2r5aA1 VAL 219 HB -0.03 0.01 0.08 -0.04 2.12 2.14 2r5aA1 VAL 219 HG13 -0.07 0.02 -0.06 -0.04 0.97 0.82 2r5aA1 VAL 219 HG23 -0.03 -0.01 -0.05 -0.04 0.95 0.82 2r5aA1 THR 220 H -0.04 -0.02 -0.49 -0.55 8.28 7.18 2r5aA1 THR 220 HA -0.02 0.15 0.69 -0.75 4.39 4.46 2r5aA1 THR 220 HB -0.03 0.02 0.06 -0.04 4.32 4.33 2r5aA1 THR 220 HG23 -0.03 -0.01 -0.02 -0.04 1.22 1.12 2r5aA1 SER 221 H -0.05 0.48 -0.02 -0.55 8.46 8.32 2r5aA1 SER 221 HA -0.05 0.11 0.63 -0.75 4.49 4.43 2r5aA1 SER 221 HB2 -0.09 0.06 0.19 -0.04 3.95 4.07 2r5aA1 SER 221 HB3 -0.11 0.03 -0.15 -0.04 3.93 3.66 2r5aA1 THR 222 H -0.01 0.21 0.19 -0.55 8.28 8.12 2r5aA1 THR 222 HA 0.04 0.26 0.83 -0.75 4.39 4.76 2r5aA1 THR 222 HB 0.05 -0.04 0.05 -0.04 4.32 4.33 2r5aA1 THR 222 HG23 0.10 -0.02 -0.25 -0.04 1.22 1.01 2r5aA1 CYS 223 H 0.06 0.88 0.30 -0.55 8.50 9.20 2r5aA1 CYS 223 HA 0.07 0.19 0.95 -0.75 4.58 5.04 2r5aA1 CYS 223 HB2 0.05 -0.00 -0.09 -0.04 2.97 2.89 2r5aA1 CYS 223 HB3 0.03 0.05 0.06 -0.04 2.97 3.06 2r5aA1 ILE 224 H 0.23 0.18 0.19 -0.55 8.25 8.30 2r5aA1 ILE 224 HA 0.15 0.25 0.88 -0.75 4.18 4.71 2r5aA1 ILE 224 HB 0.26 -0.03 0.18 -0.04 1.89 2.26 2r5aA1 ILE 224 HG12 0.24 -0.05 0.04 -0.04 1.49 1.69 2r5aA1 ILE 224 HG13 0.13 0.04 0.01 -0.04 1.21 1.35 2r5aA1 ILE 224 HG23 0.12 -0.00 -0.09 -0.04 0.93 0.92 2r5aA1 ILE 224 HD13 0.11 0.00 -0.05 -0.04 0.88 0.90 2r5aA1 ALA 225 H 0.13 0.73 0.41 -0.55 8.40 9.12 2r5aA1 ALA 225 HA 0.10 0.13 0.88 -0.75 4.34 4.70 2r5aA1 ALA 225 HB3 0.09 -0.01 -0.17 -0.04 1.41 1.27 2r5aA1 THR 226 H 0.00 0.61 0.33 -0.55 8.28 8.67 2r5aA1 THR 226 HA 0.02 0.35 0.99 -0.75 4.39 5.00 2r5aA1 THR 226 HB -0.00 -0.07 0.02 -0.04 4.32 4.23 2r5aA1 THR 226 HG23 -0.00 0.07 -0.22 -0.04 1.22 1.03 2r5aA1 VAL 227 H -0.01 0.72 0.19 -0.55 8.24 8.59 2r5aA1 VAL 227 HA -0.17 0.20 0.69 -0.75 4.13 4.09 2r5aA1 VAL 227 HB -0.00 -0.05 0.20 -0.04 2.12 2.24 2r5aA1 VAL 227 HG13 -0.08 -0.02 -0.22 -0.04 0.97 0.62 2r5aA1 VAL 227 HG23 0.01 0.04 -0.05 -0.04 0.95 0.90 2r5aA1 VAL 228 H -0.22 0.72 0.38 -0.55 8.24 8.57 2r5aA1 VAL 228 HA -0.08 0.13 0.88 -0.75 4.13 4.31 2r5aA1 VAL 228 HB -0.09 -0.02 0.10 -0.04 2.12 2.07 2r5aA1 VAL 228 HG13 -0.06 0.01 -0.16 -0.04 0.97 0.72 2r5aA1 VAL 228 HG23 -0.21 0.01 -0.24 -0.04 0.95 0.47 2r5aA1 GLY 229 H -0.20 0.29 0.16 -0.55 8.43 8.14 2r5aA1 GLY 229 HA2 -0.06 0.09 0.46 -0.51 4.01 3.98 2r5aA1 GLY 229 HA3 -0.16 0.06 0.29 -0.51 4.01 3.69 2r5aA1 VAL 230 H 0.01 0.32 0.19 -0.55 8.24 8.22 2r5aA1 VAL 230 HA 0.02 0.26 0.89 -0.75 4.13 4.55 2r5aA1 VAL 230 HB 0.03 -0.06 0.07 -0.04 2.12 2.12 2r5aA1 VAL 230 HG13 0.06 0.04 -0.08 -0.04 0.97 0.95 2r5aA1 VAL 230 HG23 0.01 0.02 -0.25 -0.04 0.95 0.68 2r5aA1 LEU 231 H 0.22 0.64 0.07 -0.55 8.37 8.76 2r5aA1 LEU 231 HA 0.06 0.10 0.58 -0.75 4.35 4.33 2r5aA1 LEU 231 HB2 0.28 -0.01 -0.21 -0.04 1.64 1.65 2r5aA1 LEU 231 HB3 0.23 -0.04 0.01 -0.04 1.64 1.80 2r5aA1 LEU 231 HG -0.54 -0.00 -0.00 -0.04 1.64 1.05 2r5aA1 LEU 231 HD13 -0.09 -0.00 0.13 -0.04 0.93 0.92 2r5aA1 LEU 231 HD23 -0.45 -0.01 0.01 -0.04 0.89 0.40 2r5aA1 GLY 232 H 0.03 0.21 0.09 -0.55 8.43 8.21 2r5aA1 GLY 232 HA2 0.04 0.34 0.33 -0.51 4.01 4.21 2r5aA1 GLY 232 HA3 0.15 -0.10 0.36 -0.51 4.01 3.91 2r5aA1 SER 233 H 0.15 0.08 0.18 -0.55 8.46 8.32 2r5aA1 SER 233 HA 0.09 0.18 0.60 -0.75 4.49 4.61 2r5aA1 SER 233 HB2 0.32 -0.06 0.13 -0.04 3.95 4.30 2r5aA1 SER 233 HB3 0.20 -0.09 0.23 -0.04 3.93 4.23 2r5aA1 ARG 234 H 0.20 0.55 -0.45 -0.55 8.46 8.21 2r5aA1 ARG 234 HA 0.14 0.16 0.97 -0.75 4.34 4.87 2r5aA1 ARG 234 HB2 0.48 0.08 -0.06 -0.04 1.90 2.35 2r5aA1 ARG 234 HB3 0.46 -0.04 -0.16 -0.04 1.80 2.02 2r5aA1 ARG 234 HG2 0.21 -0.05 -0.34 -0.04 1.67 1.45 2r5aA1 ARG 234 HG3 0.18 0.00 -0.10 -0.04 1.67 1.71 2r5aA1 ARG 234 HD2 0.25 -0.04 -0.25 -0.04 3.22 3.14 2r5aA1 ARG 234 HD3 0.10 -0.00 -0.16 -0.04 3.22 3.12 2r5aA1 LEU 235 H 0.03 0.68 0.29 -0.55 8.37 8.83 2r5aA1 LEU 235 HA -0.15 0.21 0.96 -0.75 4.35 4.61 2r5aA1 LEU 235 HB2 -0.28 -0.05 0.05 -0.04 1.64 1.32 2r5aA1 LEU 235 HB3 -0.32 0.00 -0.04 -0.04 1.64 1.24 2r5aA1 LEU 235 HG -0.35 0.02 -0.21 -0.04 1.64 1.06 2r5aA1 LEU 235 HD13 -1.07 -0.01 -0.14 -0.04 0.93 -0.32 2r5aA1 LEU 235 HD23 -0.34 0.01 -0.12 -0.04 0.89 0.40 2r5aA1 ARG 236 H -0.53 0.54 0.09 -0.55 8.46 8.01 2r5aA1 ARG 236 HA -1.43 0.23 0.83 -0.75 4.34 3.23 2r5aA1 ARG 236 HB2 -2.24 0.02 -0.10 -0.04 1.90 -0.47 2r5aA1 ARG 236 HB3 -0.69 -0.12 0.01 -0.04 1.80 0.96 2r5aA1 ARG 236 HG2 -0.58 -0.02 -0.27 -0.04 1.67 0.76 2r5aA1 ARG 236 HG3 -1.24 0.03 -0.14 -0.04 1.67 0.27 2r5aA1 ARG 236 HD2 -0.12 0.01 -0.14 -0.04 3.22 2.93 2r5aA1 ARG 236 HD3 -0.25 0.01 -0.19 -0.04 3.22 2.75 2r5aA1 LEU 237 H -0.83 0.83 0.36 -0.55 8.37 8.19 2r5aA1 LEU 237 HA -0.40 0.31 1.01 -0.75 4.35 4.51 2r5aA1 LEU 237 HB2 -1.70 0.02 -0.01 -0.04 1.64 -0.09 2r5aA1 LEU 237 HB3 -0.61 -0.05 -0.11 -0.04 1.64 0.82 2r5aA1 LEU 237 HG -0.47 -0.01 -0.47 -0.04 1.64 0.65 2r5aA1 LEU 237 HD13 -0.21 -0.00 -0.20 -0.04 0.93 0.49 2r5aA1 LEU 237 HD23 -0.22 0.01 -0.33 -0.04 0.89 0.31 2r5aA1 ARG 238 H -0.18 0.51 0.30 -0.55 8.46 8.54 2r5aA1 ARG 238 HA -0.02 0.11 0.76 -0.75 4.34 4.44 2r5aA1 ARG 238 HB2 -0.09 0.02 -0.11 -0.04 1.90 1.68 2r5aA1 ARG 238 HB3 -0.04 0.01 0.03 -0.04 1.80 1.76 2r5aA1 ARG 238 HG2 0.04 0.04 -0.25 -0.04 1.67 1.46 2r5aA1 ARG 238 HG3 0.03 0.02 0.07 -0.04 1.67 1.75 2r5aA1 ARG 238 HD2 0.00 -0.01 -0.12 -0.04 3.22 3.06 2r5aA1 ARG 238 HD3 0.02 -0.02 -0.20 -0.04 3.22 2.98 2r5aA1 LEU 239 H 0.15 0.14 0.09 -0.55 8.37 8.20 2r5aA1 LEU 239 HA 0.14 0.20 0.86 -0.75 4.35 4.79 2r5aA1 LEU 239 HB2 0.11 -0.12 0.10 -0.04 1.64 1.68 2r5aA1 LEU 239 HB3 0.11 0.16 0.05 -0.04 1.64 1.92 2r5aA1 LEU 239 HG 0.33 -0.03 -0.03 -0.04 1.64 1.88 2r5aA1 LEU 239 HD13 0.00 -0.03 0.00 -0.04 0.93 0.87 2r5aA1 LEU 239 HD23 0.22 0.02 -0.26 -0.04 0.89 0.83 2r5aA1 ASP 240 H 0.16 0.35 0.19 -0.55 8.40 8.55 2r5aA1 ASP 240 HA 0.18 -0.01 0.43 -0.75 4.63 4.48 2r5aA1 ASP 240 HB2 0.27 0.02 0.08 -0.04 2.71 3.04 2r5aA1 ASP 240 HB3 0.31 0.01 -0.02 -0.04 2.70 2.96 2r5aA1 GLY 241 H 0.28 0.14 0.13 -0.55 8.43 8.43 2r5aA1 GLY 241 HA2 0.26 0.02 0.34 -0.51 4.01 4.11 2r5aA1 GLY 241 HA3 0.32 0.08 0.51 -0.51 4.01 4.41 2r5aA1 SER 242 H 0.14 0.34 -0.29 -0.55 8.46 8.11 2r5aA1 SER 242 HA 0.08 0.38 0.76 -0.75 4.49 4.96 2r5aA1 SER 242 HB2 0.06 -0.05 0.02 -0.04 3.95 3.94 2r5aA1 SER 242 HB3 0.09 -0.06 -0.22 -0.04 3.93 3.70 2r5aA1 ASP 243 H 0.06 0.21 0.19 -0.55 8.40 8.32 2r5aA1 ASP 243 HA 0.03 0.22 0.76 -0.75 4.63 4.89 2r5aA1 ASP 243 HB2 0.02 -0.07 0.13 -0.04 2.71 2.75 2r5aA1 ASP 243 HB3 0.02 0.21 -0.17 -0.04 2.70 2.72 2r5aA1 SER 244 H 0.02 0.22 0.13 -0.55 8.46 8.29 2r5aA1 SER 244 HA 0.02 0.20 0.70 -0.75 4.49 4.66 2r5aA1 SER 244 HB2 0.01 0.05 0.16 -0.04 3.95 4.13 2r5aA1 SER 244 HB3 0.02 0.02 0.01 -0.04 3.93 3.94 2r5aA1 GLN 245 H 0.03 0.05 -0.31 -0.55 8.47 7.70 2r5aA1 GLN 245 HA 0.03 0.24 0.71 -0.75 4.36 4.60 2r5aA1 GLN 245 HB2 0.02 -0.01 -0.00 -0.04 2.15 2.12 2r5aA1 GLN 245 HB3 0.03 0.07 0.12 -0.04 2.02 2.19 2r5aA1 GLN 245 HG2 0.02 -0.12 -0.05 -0.04 2.40 2.20 2r5aA1 GLN 245 HG3 0.02 0.05 -0.01 -0.04 2.39 2.41 2r5aA1 GLN 245 HE21 0.02 0.07 -0.10 -0.04 6.97 6.92 2r5aA1 GLN 245 HE22 0.02 -0.16 -0.22 -0.04 7.69 7.30 2r5aA1 ASN 246 H 0.05 0.09 -0.24 -0.55 8.53 7.89 2r5aA1 ASN 246 HA 0.07 0.30 0.89 -0.75 4.76 5.27 2r5aA1 ASN 246 HB2 0.06 -0.09 0.01 -0.04 2.88 2.81 2r5aA1 ASN 246 HB3 0.06 0.01 0.17 -0.04 2.79 2.99 2r5aA1 ASN 246 HD21 0.02 0.06 -0.13 -0.04 7.03 6.93 2r5aA1 ASN 246 HD22 0.03 -0.14 -0.19 -0.04 7.74 7.40 2r5aA1 ASP 247 H 0.06 0.08 -0.15 -0.55 8.40 7.84 2r5aA1 ASP 247 HA 0.03 0.16 0.60 -0.75 4.63 4.67 2r5aA1 ASP 247 HB2 -0.00 -0.03 -0.02 -0.04 2.71 2.62 2r5aA1 ASP 247 HB3 -0.23 0.02 -0.03 -0.04 2.70 2.42 2r5aA1 PHE 248 H -0.42 0.48 0.37 -0.55 8.34 8.22 2r5aA1 PHE 248 HA 0.12 0.17 0.80 -0.75 4.62 4.95 2r5aA1 PHE 248 HB2 0.05 0.00 0.07 -0.04 3.15 3.23 2r5aA1 PHE 248 HB3 0.02 0.10 -0.14 -0.04 3.06 3.00 2r5aA1 PHE 248 HD2 -0.01 0.09 -0.13 -0.04 7.28 7.19 2r5aA1 PHE 248 HE2 -0.01 -0.06 -0.16 -0.04 7.38 7.11 2r5aA1 PHE 248 HZ -0.01 -0.02 -0.21 -0.04 7.32 7.04 2r5aA1 TRP 249 H 0.44 0.21 0.15 -0.55 7.97 8.22 2r5aA1 TRP 249 HA -0.07 0.42 1.04 -0.75 4.62 5.27 2r5aA1 TRP 249 HB2 0.06 -0.00 0.05 -0.04 3.23 3.29 2r5aA1 TRP 249 HB3 0.05 0.02 -0.13 -0.04 3.23 3.13 2r5aA1 TRP 249 HD1 0.04 -0.02 -0.23 -0.04 7.22 6.97 2r5aA1 TRP 249 HE1 0.01 -0.03 -0.26 -0.04 10.20 9.87 2r5aA1 TRP 249 HE3 0.04 0.00 -0.39 -0.04 7.59 7.20 2r5aA1 TRP 249 HZ2 -0.01 -0.02 -0.13 -0.04 7.44 7.23 2r5aA1 TRP 249 HZ3 0.01 -0.00 -0.34 -0.04 7.13 6.76 2r5aA1 TRP 249 HH2 -0.03 0.01 -0.18 -0.04 7.19 6.94 2r5aA1 ARG 250 H 0.03 0.58 0.31 -0.55 8.46 8.83 2r5aA1 ARG 250 HA 0.15 0.12 0.85 -0.75 4.34 4.71 2r5aA1 ARG 250 HB2 -0.02 -0.00 -0.00 -0.04 1.90 1.84 2r5aA1 ARG 250 HB3 0.06 0.05 0.01 -0.04 1.80 1.88 2r5aA1 ARG 250 HG2 0.27 -0.07 -0.51 -0.04 1.67 1.32 2r5aA1 ARG 250 HG3 0.23 0.01 -0.16 -0.04 1.67 1.70 2r5aA1 ARG 250 HD2 0.11 -0.09 -0.00 -0.04 3.22 3.21 2r5aA1 ARG 250 HD3 0.16 0.14 0.12 -0.04 3.22 3.60 2r5aA1 LEU 251 H 0.12 0.12 0.14 -0.55 8.37 8.20 2r5aA1 LEU 251 HA 0.13 0.27 0.78 -0.75 4.35 4.77 2r5aA1 LEU 251 HB2 0.12 -0.05 0.12 -0.04 1.64 1.79 2r5aA1 LEU 251 HB3 0.17 -0.03 0.11 -0.04 1.64 1.85 2r5aA1 LEU 251 HG 0.23 -0.06 -0.01 -0.04 1.64 1.76 2r5aA1 LEU 251 HD13 0.16 0.02 0.07 -0.04 0.93 1.14 2r5aA1 LEU 251 HD23 0.35 0.02 -0.06 -0.04 0.89 1.16 2r5aA1 VAL 252 H 0.07 0.65 0.33 -0.55 8.24 8.74 2r5aA1 VAL 252 HA -0.19 0.04 0.38 -0.75 4.13 3.60 2r5aA1 VAL 252 HB 0.16 0.05 0.18 -0.04 2.12 2.47 2r5aA1 VAL 252 HG13 -0.16 -0.01 -0.03 -0.04 0.97 0.73 2r5aA1 VAL 252 HG23 0.12 0.07 -0.05 -0.04 0.95 1.05 2r5aA1 ASP 253 H 0.11 -0.01 -0.44 -0.55 8.40 7.51 2r5aA1 ASP 253 HA 0.11 0.41 0.84 -0.75 4.63 5.24 2r5aA1 ASP 253 HB2 0.10 0.28 -0.14 -0.04 2.71 2.91 2r5aA1 ASP 253 HB3 0.13 -0.09 -0.11 -0.04 2.70 2.58 2r5aA1 SER 254 H 0.06 0.48 -0.24 -0.55 8.46 8.21 2r5aA1 SER 254 HA 0.03 0.04 0.64 -0.75 4.49 4.46 2r5aA1 SER 254 HB2 0.05 -0.08 0.18 -0.04 3.95 4.06 2r5aA1 SER 254 HB3 0.03 0.16 0.10 -0.04 3.93 4.18 2r5aA1 THR 255 H 0.01 0.14 0.19 -0.55 8.28 8.07 2r5aA1 THR 255 HA -0.07 0.24 0.57 -0.75 4.39 4.37 2r5aA1 THR 255 HB 0.06 -0.00 0.14 -0.04 4.32 4.48 2r5aA1 THR 255 HG23 0.04 0.03 0.06 -0.04 1.22 1.30 2r5aA1 GLU 256 H -0.01 0.00 -0.36 -0.55 8.60 7.68 2r5aA1 GLU 256 HA 0.06 0.22 0.78 -0.75 4.29 4.59 2r5aA1 GLU 256 HB2 0.05 0.01 0.01 -0.04 2.09 2.11 2r5aA1 GLU 256 HB3 0.04 -0.05 0.16 -0.04 1.99 2.10 2r5aA1 GLU 256 HG2 0.03 0.08 -0.14 -0.04 2.34 2.26 2r5aA1 GLU 256 HG3 0.02 -0.07 -0.02 -0.04 2.34 2.23 2r5aA1 ILE 257 H -0.18 0.34 -0.33 -0.55 8.25 7.54 2r5aA1 ILE 257 HA 0.05 0.31 0.98 -0.75 4.18 4.76 2r5aA1 ILE 257 HB 0.23 -0.01 -0.00 -0.04 1.89 2.06 2r5aA1 ILE 257 HG12 0.04 -0.03 -0.01 -0.04 1.49 1.44 2r5aA1 ILE 257 HG13 0.26 0.06 -0.12 -0.04 1.21 1.37 2r5aA1 ILE 257 HG23 0.07 -0.04 -0.19 -0.04 0.93 0.72 2r5aA1 ILE 257 HD13 -0.09 -0.01 -0.11 -0.04 0.88 0.62 2r5aA1 HIS 258 H 0.07 0.64 0.31 -0.55 8.41 8.87 2r5aA1 HIS 258 HA -0.71 0.19 0.60 -0.75 4.63 3.97 2r5aA1 HIS 258 HB2 -0.21 -0.11 -0.09 -0.04 3.26 2.81 2r5aA1 HIS 258 HB3 -0.55 -0.04 0.09 -0.04 3.20 2.65 2r5aA1 HIS 258 HD2 -0.63 -0.04 0.02 -0.04 6.97 6.27 2r5aA1 HIS 258 HE1 -0.03 0.12 -0.09 -0.04 7.75 7.70 2r5aA1 ALA 259 H -0.73 0.17 0.12 -0.55 8.40 7.41 2r5aA1 ALA 259 HA -0.01 0.14 0.62 -0.75 4.34 4.34 2r5aA1 ALA 259 HB3 -0.11 0.03 0.07 -0.04 1.41 1.36 2r5aA1 ILE 260 H 0.10 0.25 0.20 -0.55 8.25 8.24 2r5aA1 ILE 260 HA 0.08 -0.05 0.49 -0.75 4.18 3.95 2r5aA1 ILE 260 HB 0.07 0.07 0.11 -0.04 1.89 2.10 2r5aA1 ILE 260 HG12 0.09 -0.02 -0.09 -0.04 1.49 1.43 2r5aA1 ILE 260 HG13 0.11 -0.09 -0.11 -0.04 1.21 1.09 2r5aA1 ILE 260 HG23 0.04 -0.00 -0.14 -0.04 0.93 0.79 2r5aA1 ILE 260 HD13 0.08 0.04 -0.12 -0.04 0.88 0.84 2r5aA1 GLY 261 H 0.05 0.07 0.13 -0.55 8.43 8.13 2r5aA1 GLY 261 HA2 0.02 -0.02 0.33 -0.51 4.01 3.83 2r5aA1 GLY 261 HA3 0.02 0.26 0.73 -0.51 4.01 4.51 2r5aA1 HIS 262 H 0.10 0.48 -0.16 -0.55 8.41 8.29 2r5aA1 HIS 262 HA -0.07 0.10 0.36 -0.75 4.63 4.27 2r5aA1 HIS 262 HB2 -0.08 0.05 0.05 -0.04 3.26 3.24 2r5aA1 HIS 262 HB3 -0.08 -0.04 0.03 -0.04 3.20 3.08 2r5aA1 HIS 262 HD2 -0.11 -0.01 -0.02 -0.04 6.97 6.79 2r5aA1 HIS 262 HE1 -0.58 0.04 -0.12 -0.04 7.75 7.05 2r5aA1 CYS 263 H 0.07 0.06 -0.14 -0.55 8.50 7.93 2r5aA1 CYS 263 HA -0.08 0.14 0.26 -0.75 4.58 4.15 2r5aA1 CYS 263 HB2 0.06 0.03 -0.07 -0.04 2.97 2.96 2r5aA1 CYS 263 HB3 0.03 -0.11 -0.11 -0.04 2.97 2.75 2r5aA1 GLU 264 H -0.01 -0.02 -0.31 -0.55 8.60 7.71 2r5aA1 GLU 264 HA -0.02 0.33 0.41 -0.75 4.29 4.24 2r5aA1 GLU 264 HB2 0.00 -0.04 0.06 -0.04 2.09 2.06 2r5aA1 GLU 264 HB3 -0.01 -0.00 0.07 -0.04 1.99 2.01 2r5aA1 GLU 264 HG2 -0.02 0.05 -0.32 -0.04 2.34 2.01 2r5aA1 GLU 264 HG3 -0.01 0.04 -0.01 -0.04 2.34 2.31 2r5aA1 LYS 265 H -0.07 0.49 -0.05 -0.55 8.42 8.24 2r5aA1 LYS 265 HA -0.06 -0.01 0.46 -0.75 4.32 3.96 2r5aA1 LYS 265 HB2 -0.06 -0.02 0.12 -0.04 1.87 1.88 2r5aA1 LYS 265 HB3 -0.15 0.14 0.14 -0.04 1.79 1.87 2r5aA1 LYS 265 HG2 -0.10 0.03 -0.17 -0.04 1.46 1.18 2r5aA1 LYS 265 HG3 -0.05 -0.05 0.05 -0.04 1.46 1.37 2r5aA1 LYS 265 HD2 -0.03 -0.03 -0.02 -0.04 1.69 1.57 2r5aA1 LYS 265 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.55 2r5aA1 LYS 265 HE2 0.03 -0.06 -0.05 -0.04 2.99 2.88 2r5aA1 LYS 265 HE3 -0.19 0.11 -0.00 -0.04 2.99 2.86 2r5aA1 ASN 266 H -0.18 0.30 -0.61 -0.55 8.53 7.49 2r5aA1 ASN 266 HA -0.12 0.15 0.79 -0.75 4.76 4.83 2r5aA1 ASN 266 HB2 -0.29 0.08 0.08 -0.04 2.88 2.70 2r5aA1 ASN 266 HB3 -0.15 -0.06 0.14 -0.04 2.79 2.68 2r5aA1 ASN 266 HD21 -0.13 -0.04 -0.05 -0.04 7.03 6.77 2r5aA1 ASN 266 HD22 -0.11 0.02 0.02 -0.04 7.74 7.63 2r5aA1 GLY 267 H -0.06 0.55 -0.17 -0.55 8.43 8.20 2r5aA1 GLY 267 HA2 -0.03 -0.01 0.30 -0.51 4.01 3.76 2r5aA1 GLY 267 HA3 -0.04 0.07 0.60 -0.51 4.01 4.14 2r5aA1 GLY 268 H -0.05 0.39 -0.02 -0.55 8.43 8.21 2r5aA1 GLY 268 HA2 -0.01 0.14 0.63 -0.51 4.01 4.26 2r5aA1 GLY 268 HA3 -0.02 0.01 0.17 -0.51 4.01 3.65 2r5aA1 MET 269 H 0.01 0.26 0.12 -0.55 8.47 8.31 2r5aA1 MET 269 HA 0.04 0.08 0.77 -0.75 4.52 4.66 2r5aA1 MET 269 HB2 0.02 0.01 -0.07 -0.04 2.15 2.07 2r5aA1 MET 269 HB3 0.04 0.02 -0.02 -0.04 2.03 2.03 2r5aA1 MET 269 HG2 0.09 0.04 -0.02 -0.04 2.63 2.70 2r5aA1 MET 269 HG3 0.08 -0.06 0.09 -0.04 2.56 2.63 2r5aA1 MET 269 HE3 0.02 0.01 -0.09 -0.04 2.10 2.00 2r5aA1 LEU 270 H 0.10 0.06 0.07 -0.55 8.37 8.06 2r5aA1 LEU 270 HA 0.09 0.20 0.66 -0.75 4.35 4.55 2r5aA1 LEU 270 HB2 0.24 -0.04 0.07 -0.04 1.64 1.87 2r5aA1 LEU 270 HB3 0.32 0.08 0.01 -0.04 1.64 2.00 2r5aA1 LEU 270 HG 0.10 -0.11 -0.04 -0.04 1.64 1.55 2r5aA1 LEU 270 HD13 0.11 -0.02 -0.04 -0.04 0.93 0.94 2r5aA1 LEU 270 HD23 0.12 -0.00 -0.21 -0.04 0.89 0.75 2r5aA1 GLN 271 H -0.01 0.64 0.35 -0.55 8.47 8.90 2r5aA1 GLN 271 HA -0.31 0.17 0.90 -0.75 4.36 4.37 2r5aA1 GLN 271 HB2 -0.19 -0.07 -0.02 -0.04 2.15 1.83 2r5aA1 GLN 271 HB3 -0.30 0.07 0.06 -0.04 2.02 1.81 2r5aA1 GLN 271 HG2 -0.05 0.10 -0.09 -0.04 2.40 2.31 2r5aA1 GLN 271 HG3 -0.09 -0.06 -0.00 -0.04 2.39 2.19 2r5aA1 GLN 271 HE21 -0.01 -0.06 -0.07 -0.04 6.97 6.79 2r5aA1 GLN 271 HE22 -0.01 0.13 -0.14 -0.04 7.69 7.63 2r5aA1 PRO 272 HA -2.17 0.11 0.69 -0.51 4.44 2.55 2r5aA1 PRO 272 HB2 -0.79 0.17 -0.02 -0.04 2.28 1.59 2r5aA1 PRO 272 HB3 -1.75 -0.03 0.11 -0.04 2.02 0.30 2r5aA1 PRO 272 HG2 -0.54 0.03 0.06 -0.04 2.03 1.54 2r5aA1 PRO 272 HG3 -0.64 0.00 0.09 -0.04 2.03 1.44 2r5aA1 PRO 272 HD2 -0.66 0.08 0.23 -0.04 3.68 3.29 2r5aA1 PRO 272 HD3 -2.01 0.11 0.12 -0.04 3.65 1.83 2r5aA1 PRO 273 HA -0.16 0.07 0.46 -0.51 4.44 4.30 2r5aA1 PRO 273 HB2 -0.00 -0.15 -0.08 -0.04 2.28 2.00 2r5aA1 PRO 273 HB3 -0.02 0.06 0.04 -0.04 2.02 2.06 2r5aA1 PRO 273 HG2 0.09 -0.05 -0.18 -0.04 2.03 1.84 2r5aA1 PRO 273 HG3 0.09 0.29 -0.18 -0.04 2.03 2.19 2r5aA1 PRO 273 HD2 -0.68 0.04 0.20 -0.04 3.68 3.20 2r5aA1 PRO 273 HD3 -0.27 0.20 0.19 -0.04 3.65 3.73 2r5aA1 LEU 274 H -0.08 0.08 0.09 -0.55 8.37 7.91 2r5aA1 LEU 274 HA -0.07 0.15 0.43 -0.75 4.35 4.10 2r5aA1 LEU 274 HB2 -0.07 0.01 -0.01 -0.04 1.64 1.53 2r5aA1 LEU 274 HB3 -0.04 -0.07 -0.00 -0.04 1.64 1.48 2r5aA1 LEU 274 HG -0.03 0.02 0.01 -0.04 1.64 1.59 2r5aA1 LEU 274 HD13 -0.05 0.02 0.02 -0.04 0.93 0.89 2r5aA1 LEU 274 HD23 -0.03 0.03 -0.05 -0.04 0.89 0.80 2r5aA1 GLY 275 H -0.00 -0.01 -0.24 -0.55 8.43 7.62 2r5aA1 GLY 275 HA2 0.01 0.19 0.52 -0.51 4.01 4.22 2r5aA1 GLY 275 HA3 0.02 -0.09 0.25 -0.51 4.01 3.68 2r5aA1 PHE 276 H 0.11 0.31 -0.74 -0.55 8.34 7.47 2r5aA1 PHE 276 HA -0.08 0.19 0.24 -0.75 4.62 4.22 2r5aA1 PHE 276 HB2 -0.18 0.16 0.04 -0.04 3.15 3.13 2r5aA1 PHE 276 HB3 -0.11 0.01 0.03 -0.04 3.06 2.95 2r5aA1 PHE 276 HD2 -0.10 0.07 -0.04 -0.04 7.28 7.17 2r5aA1 PHE 276 HE2 -0.56 0.01 -0.16 -0.04 7.38 6.63 2r5aA1 PHE 276 HZ -0.16 -0.01 -0.18 -0.04 7.32 6.93 2r5aA1 CYS 277 H -0.36 0.50 0.38 -0.55 8.50 8.47 2r5aA1 CYS 277 HA -0.18 0.11 0.36 -0.75 4.58 4.12 2r5aA1 CYS 277 HB2 -0.11 -0.09 0.17 -0.04 2.97 2.89 2r5aA1 CYS 277 HB3 -0.08 0.18 0.14 -0.04 2.97 3.17 2r5aA1 MET 278 H -1.46 0.11 -0.29 -0.55 8.47 6.29 2r5aA1 MET 278 HA -0.26 0.16 0.81 -0.75 4.52 4.48 2r5aA1 MET 278 HB2 -0.60 0.04 -0.09 -0.04 2.15 1.46 2r5aA1 MET 278 HB3 -0.16 -0.08 0.12 -0.04 2.03 1.87 2r5aA1 MET 278 HG2 -0.28 0.10 -0.31 -0.04 2.63 2.11 2r5aA1 MET 278 HG3 -0.75 -0.03 -0.09 -0.04 2.56 1.64 2r5aA1 MET 278 HE3 0.10 0.01 -0.03 -0.04 2.10 2.13 2r5aA1 ASN 279 H -0.05 0.09 0.12 -0.55 8.53 8.14 2r5aA1 ASN 279 HA 0.03 0.22 0.66 -0.75 4.76 4.92 2r5aA1 ASN 279 HB2 0.03 0.01 0.14 -0.04 2.88 3.02 2r5aA1 ASN 279 HB3 0.01 0.08 0.12 -0.04 2.79 2.95 2r5aA1 ASN 279 HD21 0.06 0.04 -0.07 -0.04 7.03 7.03 2r5aA1 ASN 279 HD22 0.05 0.05 -0.00 -0.04 7.74 7.79 2r5aA1 ALA 280 H 0.10 0.19 0.17 -0.55 8.40 8.31 2r5aA1 ALA 280 HA 0.25 0.14 0.26 -0.75 4.34 4.24 2r5aA1 ALA 280 HB3 0.06 0.04 0.12 -0.04 1.41 1.58 2r5aA1 SER 281 H 0.11 0.09 -0.15 -0.55 8.46 7.96 2r5aA1 SER 281 HA 0.12 0.14 0.55 -0.75 4.49 4.55 2r5aA1 SER 281 HB2 0.07 0.04 0.13 -0.04 3.95 4.15 2r5aA1 SER 281 HB3 0.07 0.01 0.09 -0.04 3.93 4.06 2r5aA1 SER 282 H 0.22 0.44 -0.42 -0.55 8.46 8.15 2r5aA1 SER 282 HA 0.15 0.11 0.73 -0.75 4.49 4.72 2r5aA1 SER 282 HB2 0.24 0.25 0.05 -0.04 3.95 4.45 2r5aA1 SER 282 HB3 0.23 -0.04 0.08 -0.04 3.93 4.16 2r5aA1 TRP 283 H 0.37 0.48 -0.26 -0.55 7.97 8.01 2r5aA1 TRP 283 HA 0.01 0.01 0.30 -0.75 4.62 4.18 2r5aA1 TRP 283 HB2 -0.23 -0.01 0.13 -0.04 3.23 3.08 2r5aA1 TRP 283 HB3 -0.05 0.15 0.20 -0.04 3.23 3.49 2r5aA1 TRP 283 HD1 -0.05 0.01 -0.07 -0.04 7.22 7.07 2r5aA1 TRP 283 HE1 -0.05 0.22 -0.19 -0.04 10.20 10.13 2r5aA1 TRP 283 HE3 -1.07 -0.01 -0.01 -0.04 7.59 6.46 2r5aA1 TRP 283 HZ2 -0.04 -0.03 -0.31 -0.04 7.44 7.02 2r5aA1 TRP 283 HZ3 -0.26 0.05 -0.05 -0.04 7.13 6.83 2r5aA1 TRP 283 HH2 -0.01 -0.03 -0.02 -0.04 7.19 7.08 2r5aA1 PRO 284 HA -0.39 0.07 0.36 -0.51 4.44 3.97 2r5aA1 PRO 284 HB2 -0.03 0.01 0.04 -0.04 2.28 2.26 2r5aA1 PRO 284 HB3 -0.04 0.04 0.07 -0.04 2.02 2.05 2r5aA1 PRO 284 HG2 0.06 0.06 0.06 -0.04 2.03 2.18 2r5aA1 PRO 284 HG3 0.11 0.06 0.07 -0.04 2.03 2.23 2r5aA1 PRO 284 HD2 0.11 0.21 -0.16 -0.04 3.68 3.80 2r5aA1 PRO 284 HD3 0.26 0.18 0.14 -0.04 3.65 4.18 2r5aA1 GLY 285 H -0.03 0.19 -0.25 -0.55 8.43 7.79 2r5aA1 GLY 285 HA2 -0.08 0.03 0.43 -0.51 4.01 3.88 2r5aA1 GLY 285 HA3 -0.01 0.06 0.25 -0.51 4.01 3.80 2r5aA1 TYR 286 H 0.04 0.44 -0.16 -0.55 8.29 8.05 2r5aA1 TYR 286 HA -0.04 0.00 0.49 -0.75 4.56 4.26 2r5aA1 TYR 286 HB2 0.20 0.12 0.08 -0.04 3.06 3.42 2r5aA1 TYR 286 HB3 -0.17 0.09 0.12 -0.04 2.98 2.98 2r5aA1 TYR 286 HD2 0.05 0.02 -0.15 -0.04 7.15 7.03 2r5aA1 TYR 286 HE2 0.21 -0.00 -0.13 -0.04 6.85 6.88 2r5aA1 LEU 287 H -0.66 0.62 -0.09 -0.55 8.37 7.69 2r5aA1 LEU 287 HA -0.43 -0.00 0.37 -0.75 4.35 3.53 2r5aA1 LEU 287 HB2 -1.25 0.13 0.10 -0.04 1.64 0.57 2r5aA1 LEU 287 HB3 -0.42 0.05 0.03 -0.04 1.64 1.26 2r5aA1 LEU 287 HG -0.49 0.02 -0.06 -0.04 1.64 1.06 2r5aA1 LEU 287 HD13 -0.09 -0.01 -0.05 -0.04 0.93 0.74 2r5aA1 LEU 287 HD23 -0.07 -0.02 -0.01 -0.04 0.89 0.75 2r5aA1 CYS 288 H -0.24 0.37 -0.15 -0.55 8.50 7.93 2r5aA1 CYS 288 HA -0.12 0.01 0.45 -0.75 4.58 4.17 2r5aA1 CYS 288 HB2 -0.11 0.14 0.13 -0.04 2.97 3.09 2r5aA1 CYS 288 HB3 -0.08 -0.03 -0.01 -0.04 2.97 2.81 2r5aA1 LYS 289 H -0.18 0.40 -0.21 -0.55 8.42 7.88 2r5aA1 LYS 289 HA -0.11 0.02 0.44 -0.75 4.32 3.92 2r5aA1 LYS 289 HB2 -0.27 0.12 0.21 -0.04 1.87 1.89 2r5aA1 LYS 289 HB3 -0.19 -0.02 -0.01 -0.04 1.79 1.53 2r5aA1 LYS 289 HG2 -0.08 -0.05 0.04 -0.04 1.46 1.33 2r5aA1 LYS 289 HG3 -0.09 0.07 0.04 -0.04 1.46 1.43 2r5aA1 LYS 289 HD2 -0.04 -0.04 -0.00 -0.04 1.69 1.56 2r5aA1 LYS 289 HD3 -0.08 -0.01 -0.00 -0.04 1.68 1.55 2r5aA1 LYS 289 HE2 -0.07 0.02 -0.00 -0.04 2.99 2.89 2r5aA1 LYS 289 HE3 -0.06 0.01 0.04 -0.04 2.99 2.93 2r5aA1 ILE 290 H -0.28 0.48 -0.08 -0.55 8.25 7.82 2r5aA1 ILE 290 HA -0.13 0.10 0.49 -0.75 4.18 3.88 2r5aA1 ILE 290 HB -0.04 -0.05 0.05 -0.04 1.89 1.81 2r5aA1 ILE 290 HG12 -0.19 0.14 0.15 -0.04 1.49 1.55 2r5aA1 ILE 290 HG13 -0.06 0.05 -0.12 -0.04 1.21 1.05 2r5aA1 ILE 290 HG23 -0.39 0.01 -0.00 -0.04 0.93 0.51 2r5aA1 ILE 290 HD13 0.17 -0.04 -0.05 -0.04 0.88 0.91 2r5aA1 LEU 291 H -0.11 0.42 -0.23 -0.55 8.37 7.90 2r5aA1 LEU 291 HA -0.02 0.07 0.57 -0.75 4.35 4.22 2r5aA1 LEU 291 HB2 -0.06 0.09 0.08 -0.04 1.64 1.71 2r5aA1 LEU 291 HB3 -0.02 -0.09 0.08 -0.04 1.64 1.57 2r5aA1 LEU 291 HG -0.04 0.12 0.01 -0.04 1.64 1.69 2r5aA1 LEU 291 HD13 -0.01 -0.04 -0.04 -0.04 0.93 0.80 2r5aA1 LEU 291 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.80 2r5aA1 ASN 292 H -0.07 0.30 -0.48 -0.55 8.53 7.73 2r5aA1 ASN 292 HA -0.03 -0.08 0.45 -0.75 4.76 4.35 2r5aA1 ASN 292 HB2 -0.06 0.20 0.18 -0.04 2.88 3.16 2r5aA1 ASN 292 HB3 -0.05 0.07 0.16 -0.04 2.79 2.93 2r5aA1 ASN 292 HD21 -0.03 -0.06 -0.01 -0.04 7.03 6.89 2r5aA1 ASN 292 HD22 -0.04 0.01 0.00 -0.04 7.74 7.67 2r5aA1 ASN 293 H -0.02 0.10 0.24 -0.55 8.53 8.31 2r5aA1 ASN 293 HA -0.01 -0.01 0.33 -0.75 4.76 4.32 2r5aA1 ASN 293 HB2 -0.01 -0.08 -0.07 -0.04 2.88 2.67 2r5aA1 ASN 293 HB3 -0.02 0.14 0.08 -0.04 2.79 2.95 2r5aA1 ASN 293 HD21 -0.01 -0.04 0.03 -0.04 7.03 6.98 2r5aA1 ASN 293 HD22 -0.01 0.01 0.04 -0.04 7.74 7.74 2r5aA1 ALA 294 H -0.01 0.25 -0.43 -0.55 8.40 7.67 2r5aA1 ALA 294 HA -0.00 0.07 0.42 -0.75 4.34 4.07 2r5aA1 ALA 294 HB3 0.00 0.08 0.00 -0.04 1.41 1.45 2r5aA1 MET 295 H 0.01 0.16 0.17 -0.55 8.47 8.25 2r5aA1 MET 295 HA 0.01 0.05 0.65 -0.75 4.52 4.48 2r5aA1 MET 295 HB2 0.01 0.02 0.11 -0.04 2.15 2.24 2r5aA1 MET 295 HB3 0.01 0.15 0.05 -0.04 2.03 2.20 2r5aA1 MET 295 HG2 0.01 -0.05 -0.23 -0.04 2.63 2.32 2r5aA1 MET 295 HG3 0.00 0.00 -0.01 -0.04 2.56 2.51 2r5aA1 MET 295 HE3 0.00 0.00 0.00 -0.04 2.10 2.07 2r5aA1 VAL 296 H 0.02 0.22 0.19 -0.55 8.24 8.12 2r5aA1 VAL 296 HA 0.07 0.09 1.14 -0.75 4.13 4.66 2r5aA1 VAL 296 HB 0.08 0.02 0.11 -0.04 2.12 2.29 2r5aA1 VAL 296 HG13 0.04 0.06 -0.14 -0.04 0.97 0.89 2r5aA1 VAL 296 HG23 0.04 -0.01 -0.09 -0.04 0.95 0.85 2r5aA1 ALA 297 H 0.13 0.51 0.23 -0.55 8.40 8.71 2r5aA1 ALA 297 HA -0.08 0.09 0.64 -0.75 4.34 4.24 2r5aA1 ALA 297 HB3 0.02 0.00 0.02 -0.04 1.41 1.41 2r5aA1 PRO 298 HA 0.08 0.10 0.59 -0.51 4.44 4.70 2r5aA1 PRO 298 HB2 0.01 -0.11 0.04 -0.04 2.28 2.18 2r5aA1 PRO 298 HB3 0.01 0.08 0.13 -0.04 2.02 2.21 2r5aA1 PRO 298 HG2 -0.09 -0.03 0.07 -0.04 2.03 1.94 2r5aA1 PRO 298 HG3 -0.05 0.09 0.10 -0.04 2.03 2.13 2r5aA1 PRO 298 HD2 -0.20 0.07 0.24 -0.04 3.68 3.74 2r5aA1 PRO 298 HD3 -0.06 0.30 0.32 -0.04 3.65 4.17 2r5aA1 GLU 299 H 0.09 0.16 0.18 -0.55 8.60 8.49 2r5aA1 GLU 299 HA 0.22 0.07 0.31 -0.75 4.29 4.14 2r5aA1 GLU 299 HB2 0.01 0.04 0.12 -0.04 2.09 2.22 2r5aA1 GLU 299 HB3 0.03 0.00 0.16 -0.04 1.99 2.14 2r5aA1 GLU 299 HG2 0.05 -0.09 0.07 -0.04 2.34 2.33 2r5aA1 GLU 299 HG3 0.06 0.08 -0.20 -0.04 2.34 2.24 2r5aA1 GLU 300 H 0.07 -0.01 -0.33 -0.55 8.60 7.78 2r5aA1 GLU 300 HA 0.08 0.15 0.34 -0.75 4.29 4.11 2r5aA1 GLU 300 HB2 0.02 0.05 0.07 -0.04 2.09 2.19 2r5aA1 GLU 300 HB3 0.03 -0.03 0.06 -0.04 1.99 2.01 2r5aA1 GLU 300 HG2 -0.01 0.03 -0.10 -0.04 2.34 2.22 2r5aA1 GLU 300 HG3 -0.00 0.03 -0.05 -0.04 2.34 2.27 2r5aA1 ILE 301 H -0.00 0.31 -0.34 -0.55 8.25 7.66 2r5aA1 ILE 301 HA -0.06 0.19 0.73 -0.75 4.18 4.28 2r5aA1 ILE 301 HB -0.40 -0.10 0.03 -0.04 1.89 1.38 2r5aA1 ILE 301 HG12 -0.46 0.21 -0.01 -0.04 1.49 1.20 2r5aA1 ILE 301 HG13 -1.37 0.04 -0.31 -0.04 1.21 -0.46 2r5aA1 ILE 301 HG23 -0.16 -0.01 -0.09 -0.04 0.93 0.63 2r5aA1 ILE 301 HD13 -1.06 -0.04 -0.16 -0.04 0.88 -0.42 2r5aA1 PHE 302 H 0.33 0.20 -0.25 -0.55 8.34 8.07 2r5aA1 PHE 302 HA 0.28 0.11 0.68 -0.75 4.62 4.93 2r5aA1 PHE 302 HB2 0.07 0.11 0.15 -0.04 3.15 3.43 2r5aA1 PHE 302 HB3 0.07 0.11 -0.00 -0.04 3.06 3.20 2r5aA1 PHE 302 HD2 0.05 0.13 -0.08 -0.04 7.28 7.34 2r5aA1 PHE 302 HE2 0.08 0.03 -0.35 -0.04 7.38 7.09 2r5aA1 PHE 302 HZ 0.22 -0.02 -0.24 -0.04 7.32 7.24 2r5aA1 GLN 303 H 0.20 0.48 0.18 -0.55 8.47 8.78 2r5aA1 GLN 303 HA 0.12 0.12 0.47 -0.75 4.36 4.31 2r5aA1 GLN 303 HB2 0.13 -0.09 -0.20 -0.04 2.15 1.95 2r5aA1 GLN 303 HB3 0.11 0.01 0.03 -0.04 2.02 2.12 2r5aA1 GLN 303 HG2 0.13 0.12 -0.05 -0.04 2.40 2.56 2r5aA1 GLN 303 HG3 0.11 -0.09 -0.07 -0.04 2.39 2.30 2r5aA1 GLN 303 HE21 0.04 -0.10 -0.01 -0.04 6.97 6.86 2r5aA1 GLN 303 HE22 0.06 0.31 0.05 -0.04 7.69 8.07 2r5aA1 PRO 304 HA 0.08 0.05 0.41 -0.51 4.44 4.47 2r5aA1 PRO 304 HB2 0.06 0.08 -0.07 -0.04 2.28 2.31 2r5aA1 PRO 304 HB3 0.07 -0.01 0.08 -0.04 2.02 2.12 2r5aA1 PRO 304 HG2 0.07 0.01 0.03 -0.04 2.03 2.10 2r5aA1 PRO 304 HG3 0.06 -0.00 0.06 -0.04 2.03 2.10 2r5aA1 PRO 304 HD2 0.09 0.04 0.19 -0.04 3.68 3.95 2r5aA1 PRO 304 HD3 0.08 0.17 0.18 -0.04 3.65 4.04 2r5aA1 GLU 305 H 0.06 0.03 0.12 -0.55 8.60 8.27 2r5aA1 GLU 305 HA 0.06 0.26 0.45 -0.75 4.29 4.31 2r5aA1 GLU 305 HB2 0.05 -0.01 0.10 -0.04 2.09 2.19 2r5aA1 GLU 305 HB3 0.05 -0.10 0.13 -0.04 1.99 2.03 2r5aA1 GLU 305 HG2 0.04 0.28 -0.18 -0.04 2.34 2.44 2r5aA1 GLU 305 HG3 0.04 -0.03 0.06 -0.04 2.34 2.36 2r5aA1 PRO 306 HA 0.07 0.03 0.37 -0.51 4.44 4.41 2r5aA1 PRO 306 HB2 0.07 0.20 -0.36 -0.04 2.28 2.15 2r5aA1 PRO 306 HB3 0.11 -0.11 -0.20 -0.04 2.02 1.77 2r5aA1 PRO 306 HG2 0.04 0.07 -0.14 -0.04 2.03 1.96 2r5aA1 PRO 306 HG3 0.08 -0.06 -0.07 -0.04 2.03 1.94 2r5aA1 PRO 306 HD2 0.06 0.07 0.21 -0.04 3.68 3.98 2r5aA1 PRO 306 HD3 0.09 0.21 0.21 -0.04 3.65 4.12 2r5aA1 PRO 307 HA 0.04 0.01 0.50 -0.51 4.44 4.48 2r5aA1 PRO 307 HB2 0.05 0.03 -0.04 -0.04 2.28 2.28 2r5aA1 PRO 307 HB3 0.04 -0.01 0.07 -0.04 2.02 2.08 2r5aA1 PRO 307 HG2 0.05 -0.03 0.07 -0.04 2.03 2.08 2r5aA1 PRO 307 HG3 0.05 0.03 0.08 -0.04 2.03 2.14 2r5aA1 PRO 307 HD2 0.07 0.10 0.16 -0.04 3.68 3.97 2r5aA1 PRO 307 HD3 0.06 0.12 0.18 -0.04 3.65 3.97 2r5aA1 GLU 308 H 0.04 0.05 0.14 -0.55 8.60 8.28 2r5aA1 GLU 308 HA 0.05 0.33 1.03 -0.75 4.29 4.95 2r5aA1 GLU 308 HB2 0.03 0.04 0.09 -0.04 2.09 2.21 2r5aA1 GLU 308 HB3 0.01 0.03 0.01 -0.04 1.99 2.00 2r5aA1 GLU 308 HG2 0.03 -0.09 0.06 -0.04 2.34 2.30 2r5aA1 GLU 308 HG3 0.05 0.11 -0.15 -0.04 2.34 2.31 2r5aA1 PRO 309 HA 0.04 -0.02 0.60 -0.51 4.44 4.56 2r5aA1 PRO 309 HB2 0.25 -0.01 -0.02 -0.04 2.28 2.47 2r5aA1 PRO 309 HB3 -0.02 0.01 0.14 -0.04 2.02 2.11 2r5aA1 PRO 309 HG2 0.09 0.24 -0.36 -0.04 2.03 1.95 2r5aA1 PRO 309 HG3 0.02 0.26 -0.23 -0.04 2.03 2.04 2r5aA1 PRO 309 HD2 0.11 0.00 0.04 -0.04 3.68 3.79 2r5aA1 PRO 309 HD3 0.07 0.34 -0.14 -0.04 3.65 3.88 2r5aA1 GLU 310 H 0.02 0.10 0.16 -0.55 8.60 8.33 2r5aA1 GLU 310 HA 0.07 0.13 0.53 -0.75 4.29 4.27 2r5aA1 GLU 310 HB2 -0.00 -0.03 0.09 -0.04 2.09 2.10 2r5aA1 GLU 310 HB3 0.01 -0.03 0.02 -0.04 1.99 1.95 2r5aA1 GLU 310 HG2 0.03 0.02 0.04 -0.04 2.34 2.38 2r5aA1 GLU 310 HG3 0.02 0.06 0.05 -0.04 2.34 2.43 2r5aA1 GLU 311 H -0.08 0.15 -0.10 -0.55 8.60 8.02 2r5aA1 GLU 311 HA -0.17 0.14 0.40 -0.75 4.29 3.90 2r5aA1 GLU 311 HB2 -0.16 -0.03 0.07 -0.04 2.09 1.94 2r5aA1 GLU 311 HB3 -0.07 0.08 -0.07 -0.04 1.99 1.89 2r5aA1 GLU 311 HG2 -0.08 -0.09 -0.16 -0.04 2.34 1.96 2r5aA1 GLU 311 HG3 -0.15 0.04 -0.34 -0.04 2.34 1.84 2r5aA1 ASN 312 H -0.45 0.14 0.07 -0.55 8.53 7.75 2r5aA1 ASN 312 HA -0.81 0.08 0.69 -0.75 4.76 3.96 2r5aA1 ASN 312 HB2 -0.32 -0.05 0.18 -0.04 2.88 2.65 2r5aA1 ASN 312 HB3 -0.15 0.03 0.21 -0.04 2.79 2.84 2r5aA1 ASN 312 HD21 0.13 -0.06 -0.35 -0.04 7.03 6.71 2r5aA1 ASN 312 HD22 0.09 0.44 -0.04 -0.04 7.74 8.19 2r5aA1 LEU 313 H -0.34 0.25 0.21 -0.55 8.37 7.95 2r5aA1 LEU 313 HA -0.15 0.14 0.59 -0.75 4.35 4.18 2r5aA1 LEU 313 HB2 -0.30 0.12 0.07 -0.04 1.64 1.48 2r5aA1 LEU 313 HB3 -0.27 -0.04 -0.06 -0.04 1.64 1.23 2r5aA1 LEU 313 HG -0.13 -0.05 -0.06 -0.04 1.64 1.37 2r5aA1 LEU 313 HD13 -0.11 -0.02 -0.16 -0.04 0.93 0.61 2r5aA1 LEU 313 HD23 -0.12 0.03 -0.10 -0.04 0.89 0.66 2r5aA1 PHE 314 H -0.06 -0.01 -0.05 -0.55 8.34 7.66 2r5aA1 PHE 314 HA -0.11 0.05 0.48 -0.75 4.62 4.29 2r5aA1 PHE 314 HB2 -0.09 -0.03 -0.05 -0.04 3.15 2.94 2r5aA1 PHE 314 HB3 -0.09 0.02 -0.07 -0.04 3.06 2.87 2r5aA1 PHE 314 HD2 -0.14 -0.06 0.01 -0.04 7.28 7.04 2r5aA1 PHE 314 HE2 -0.50 0.12 -0.03 -0.04 7.38 6.92 2r5aA1 PHE 314 HZ -1.31 0.07 -0.24 -0.04 7.32 5.79 2r5aA1 LYS 315 H 0.10 0.17 0.17 -0.55 8.42 8.31 2r5aA1 LYS 315 HA 0.04 0.14 0.71 -0.75 4.32 4.45 2r5aA1 LYS 315 HB2 0.02 -0.02 0.02 -0.04 1.87 1.85 2r5aA1 LYS 315 HB3 0.01 0.02 0.05 -0.04 1.79 1.83 2r5aA1 LYS 315 HG2 -0.02 0.09 -0.21 -0.04 1.46 1.29 2r5aA1 LYS 315 HG3 -0.01 -0.03 -0.04 -0.04 1.46 1.34 2r5aA1 LYS 315 HD2 0.00 -0.08 0.02 -0.04 1.69 1.59 2r5aA1 LYS 315 HD3 -0.00 0.35 -0.16 -0.04 1.68 1.83 2r5aA1 LYS 315 HE2 -0.04 0.05 -0.08 -0.04 2.99 2.87 2r5aA1 LYS 315 HE3 -0.02 -0.07 -0.03 -0.04 2.99 2.83 2r5aA1 VAL 316 H 0.02 0.11 0.05 -0.55 8.24 7.87 2r5aA1 VAL 316 HA -0.00 0.04 0.25 -0.75 4.13 3.67 2r5aA1 VAL 316 HB 0.01 -0.02 0.09 -0.04 2.12 2.16 2r5aA1 VAL 316 HG13 0.00 0.03 -0.14 -0.04 0.97 0.82 2r5aA1 VAL 316 HG23 0.02 -0.02 -0.09 -0.04 0.95 0.81 2r5aA1 GLY 317 H -0.01 0.78 0.31 -0.55 8.43 8.96 2r5aA1 GLY 317 HA2 0.00 -0.01 0.38 -0.51 4.01 3.87 2r5aA1 GLY 317 HA3 0.01 0.13 0.73 -0.51 4.01 4.36 2r5aA1 GLN 318 H 0.03 0.30 -0.07 -0.55 8.47 8.19 2r5aA1 GLN 318 HA 0.04 0.24 0.55 -0.75 4.36 4.45 2r5aA1 GLN 318 HB2 0.09 0.03 0.18 -0.04 2.15 2.41 2r5aA1 GLN 318 HB3 0.10 -0.06 0.00 -0.04 2.02 2.02 2r5aA1 GLN 318 HG2 0.03 0.03 -0.17 -0.04 2.40 2.25 2r5aA1 GLN 318 HG3 0.04 0.07 -0.09 -0.04 2.39 2.37 2r5aA1 GLN 318 HE21 -0.02 0.05 0.04 -0.04 6.97 6.99 2r5aA1 GLN 318 HE22 0.01 0.02 -0.04 -0.04 7.69 7.64 2r5aA1 LYS 319 H 0.06 0.55 0.52 -0.55 8.42 8.98 2r5aA1 LYS 319 HA 0.09 0.27 1.12 -0.75 4.32 5.05 2r5aA1 LYS 319 HB2 0.17 -0.09 0.08 -0.04 1.87 1.99 2r5aA1 LYS 319 HB3 0.43 -0.00 0.19 -0.04 1.79 2.37 2r5aA1 LYS 319 HG2 0.20 0.04 -0.03 -0.04 1.46 1.62 2r5aA1 LYS 319 HG3 0.14 0.11 -0.01 -0.04 1.46 1.65 2r5aA1 LYS 319 HD2 0.33 -0.05 -0.11 -0.04 1.69 1.82 2r5aA1 LYS 319 HD3 0.68 -0.05 -0.05 -0.04 1.68 2.21 2r5aA1 LYS 319 HE2 0.03 0.07 -0.06 -0.04 2.99 2.99 2r5aA1 LYS 319 HE3 -0.14 -0.02 -0.07 -0.04 2.99 2.72 2r5aA1 LEU 320 H 0.13 0.64 0.39 -0.55 8.37 8.99 2r5aA1 LEU 320 HA -0.14 -0.03 0.60 -0.75 4.35 4.03 2r5aA1 LEU 320 HB2 0.23 0.21 0.12 -0.04 1.64 2.17 2r5aA1 LEU 320 HB3 0.37 0.05 -0.04 -0.04 1.64 1.97 2r5aA1 LEU 320 HG 0.01 -0.06 -0.34 -0.04 1.64 1.20 2r5aA1 LEU 320 HD13 -0.05 0.01 -0.42 -0.04 0.93 0.43 2r5aA1 LEU 320 HD23 0.02 -0.00 -0.21 -0.04 0.89 0.66 2r5aA1 GLU 321 H 0.05 0.72 0.17 -0.55 8.60 9.00 2r5aA1 GLU 321 HA 0.25 0.30 0.84 -0.75 4.29 4.92 2r5aA1 GLU 321 HB2 0.17 0.04 -0.04 -0.04 2.09 2.23 2r5aA1 GLU 321 HB3 0.18 0.03 -0.12 -0.04 1.99 2.03 2r5aA1 GLU 321 HG2 0.47 0.07 -0.17 -0.04 2.34 2.68 2r5aA1 GLU 321 HG3 0.33 -0.09 -0.30 -0.04 2.34 2.23 2r5aA1 ALA 322 H 0.18 0.62 0.22 -0.55 8.40 8.88 2r5aA1 ALA 322 HA 0.19 0.30 1.04 -0.75 4.34 5.11 2r5aA1 ALA 322 HB3 -0.00 0.00 -0.14 -0.04 1.41 1.23 2r5aA1 VAL 323 H 0.22 0.65 0.26 -0.55 8.24 8.82 2r5aA1 VAL 323 HA 0.07 0.22 0.75 -0.75 4.13 4.41 2r5aA1 VAL 323 HB 0.10 -0.10 0.10 -0.04 2.12 2.19 2r5aA1 VAL 323 HG13 -0.03 0.02 -0.26 -0.04 0.97 0.67 2r5aA1 VAL 323 HG23 0.14 0.02 -0.01 -0.04 0.95 1.06 2r5aA1 ASP 324 H -0.09 0.65 0.19 -0.55 8.40 8.61 2r5aA1 ASP 324 HA -0.23 0.10 0.65 -0.75 4.63 4.40 2r5aA1 ASP 324 HB2 -0.67 0.03 0.02 -0.04 2.71 2.04 2r5aA1 ASP 324 HB3 -0.32 0.16 0.14 -0.04 2.70 2.64 2r5aA1 LYS 325 H 0.09 0.28 0.04 -0.55 8.42 8.28 2r5aA1 LYS 325 HA -0.05 0.09 0.23 -0.75 4.32 3.84 2r5aA1 LYS 325 HB2 -0.15 0.03 0.03 -0.04 1.87 1.73 2r5aA1 LYS 325 HB3 -0.14 0.00 0.07 -0.04 1.79 1.68 2r5aA1 LYS 325 HG2 -0.24 -0.00 -0.07 -0.04 1.46 1.11 2r5aA1 LYS 325 HG3 -0.70 0.10 0.01 -0.04 1.46 0.84 2r5aA1 LYS 325 HD2 -1.02 0.02 -0.01 -0.04 1.69 0.63 2r5aA1 LYS 325 HD3 -0.33 -0.01 0.01 -0.04 1.68 1.31 2r5aA1 LYS 325 HE2 -0.27 -0.01 -0.01 -0.04 2.99 2.66 2r5aA1 LYS 325 HE3 -0.91 0.02 -0.03 -0.04 2.99 2.03 2r5aA1 LYS 326 H 0.01 0.03 -0.35 -0.55 8.42 7.56 2r5aA1 LYS 326 HA 0.01 0.16 0.63 -0.75 4.32 4.36 2r5aA1 LYS 326 HB2 0.19 -0.04 -0.03 -0.04 1.87 1.96 2r5aA1 LYS 326 HB3 0.07 0.00 0.05 -0.04 1.79 1.86 2r5aA1 LYS 326 HG2 -0.01 0.02 -0.01 -0.04 1.46 1.42 2r5aA1 LYS 326 HG3 0.05 -0.03 -0.03 -0.04 1.46 1.40 2r5aA1 LYS 326 HD2 -0.18 0.22 0.07 -0.04 1.69 1.76 2r5aA1 LYS 326 HD3 -0.32 -0.08 -0.04 -0.04 1.68 1.20 2r5aA1 LYS 326 HE2 -0.10 -0.03 0.01 -0.04 2.99 2.83 2r5aA1 LYS 326 HE3 -0.10 0.00 0.02 -0.04 2.99 2.87 2r5aA1 ASN 327 H -0.09 0.26 -0.49 -0.55 8.53 7.66 2r5aA1 ASN 327 HA -0.03 0.15 0.60 -0.75 4.76 4.73 2r5aA1 ASN 327 HB2 -0.24 -0.04 0.14 -0.04 2.88 2.70 2r5aA1 ASN 327 HB3 -0.13 -0.04 0.13 -0.04 2.79 2.71 2r5aA1 ASN 327 HD21 -0.02 0.01 -0.14 -0.04 7.03 6.83 2r5aA1 ASN 327 HD22 -0.36 -0.05 -0.13 -0.04 7.74 7.16 2r5aA1 PRO 328 HA -0.13 0.23 0.18 -0.51 4.44 4.21 2r5aA1 PRO 328 HB2 0.09 -0.04 -0.01 -0.04 2.28 2.29 2r5aA1 PRO 328 HB3 0.05 0.03 0.05 -0.04 2.02 2.11 2r5aA1 PRO 328 HG2 0.29 -0.01 -0.07 -0.04 2.03 2.20 2r5aA1 PRO 328 HG3 0.18 0.09 0.01 -0.04 2.03 2.27 2r5aA1 PRO 328 HD2 0.06 0.08 -0.03 -0.04 3.68 3.76 2r5aA1 PRO 328 HD3 0.03 0.25 -0.26 -0.04 3.65 3.63 2r5aA1 GLN 329 H -0.20 0.06 -0.49 -0.55 8.47 7.30 2r5aA1 GLN 329 HA -1.54 0.07 0.48 -0.75 4.36 2.62 2r5aA1 GLN 329 HB2 -0.01 -0.03 -0.02 -0.04 2.15 2.05 2r5aA1 GLN 329 HB3 -0.16 0.00 -0.08 -0.04 2.02 1.74 2r5aA1 GLN 329 HG2 -0.25 0.00 -0.09 -0.04 2.40 2.02 2r5aA1 GLN 329 HG3 -0.52 0.00 0.01 -0.04 2.39 1.84 2r5aA1 GLN 329 HE21 0.06 -0.01 -0.03 -0.04 6.97 6.94 2r5aA1 GLN 329 HE22 -0.04 0.01 -0.04 -0.04 7.69 7.58 2r5aA1 LEU 330 H -0.24 0.55 -0.06 -0.55 8.37 8.07 2r5aA1 LEU 330 HA -0.12 0.11 0.59 -0.75 4.35 4.18 2r5aA1 LEU 330 HB2 -0.24 -0.00 0.11 -0.04 1.64 1.47 2r5aA1 LEU 330 HB3 -0.17 -0.02 -0.05 -0.04 1.64 1.36 2r5aA1 LEU 330 HG -0.18 -0.01 0.00 -0.04 1.64 1.42 2r5aA1 LEU 330 HD13 -0.28 -0.01 -0.02 -0.04 0.93 0.58 2r5aA1 LEU 330 HD23 -0.12 0.01 -0.13 -0.04 0.89 0.60 2r5aA1 ILE 331 H 0.01 0.30 0.17 -0.55 8.25 8.17 2r5aA1 ILE 331 HA 0.02 0.27 0.67 -0.75 4.18 4.39 2r5aA1 ILE 331 HB -0.13 0.10 0.05 -0.04 1.89 1.88 2r5aA1 ILE 331 HG12 -0.05 0.01 -0.20 -0.04 1.49 1.20 2r5aA1 ILE 331 HG13 -0.25 0.05 -0.39 -0.04 1.21 0.57 2r5aA1 ILE 331 HG23 0.01 -0.04 -0.35 -0.04 0.93 0.51 2r5aA1 ILE 331 HD13 -0.92 -0.01 -0.16 -0.04 0.88 -0.25 2r5aA1 CYS 332 H 0.17 0.66 0.22 -0.55 8.50 9.01 2r5aA1 CYS 332 HA -0.00 0.11 0.99 -0.75 4.58 4.93 2r5aA1 CYS 332 HB2 0.43 0.03 -0.13 -0.04 2.97 3.26 2r5aA1 CYS 332 HB3 0.08 0.09 -0.00 -0.04 2.97 3.10 2r5aA1 CYS 333 H -0.13 0.65 0.21 -0.55 8.50 8.68 2r5aA1 CYS 333 HA 0.19 0.06 0.67 -0.75 4.58 4.74 2r5aA1 CYS 333 HB2 -0.77 0.09 0.18 -0.04 2.97 2.42 2r5aA1 CYS 333 HB3 -0.23 -0.00 0.05 -0.04 2.97 2.75 2r5aA1 ALA 334 H 0.27 0.46 0.45 -0.55 8.40 9.04 2r5aA1 ALA 334 HA -0.13 0.04 0.94 -0.75 4.34 4.43 2r5aA1 ALA 334 HB3 -0.50 0.00 -0.17 -0.04 1.41 0.70 2r5aA1 THR 335 H -0.21 0.65 0.36 -0.55 8.28 8.54 2r5aA1 THR 335 HA -0.01 0.27 0.97 -0.75 4.39 4.87 2r5aA1 THR 335 HB -0.04 -0.08 -0.04 -0.04 4.32 4.12 2r5aA1 THR 335 HG23 -0.01 0.04 -0.31 -0.04 1.22 0.91 2r5aA1 VAL 336 H -0.06 0.78 0.23 -0.55 8.24 8.63 2r5aA1 VAL 336 HA -0.23 0.22 0.86 -0.75 4.13 4.23 2r5aA1 VAL 336 HB -0.04 0.04 0.17 -0.04 2.12 2.25 2r5aA1 VAL 336 HG13 -0.08 -0.04 -0.28 -0.04 0.97 0.53 2r5aA1 VAL 336 HG23 -0.27 0.00 -0.10 -0.04 0.95 0.55 2r5aA1 ASP 337 H -0.19 0.74 0.40 -0.55 8.40 8.80 2r5aA1 ASP 337 HA -0.05 0.07 0.39 -0.75 4.63 4.29 2r5aA1 ASP 337 HB2 -0.12 0.11 0.05 -0.04 2.71 2.71 2r5aA1 ASP 337 HB3 0.01 -0.04 -0.05 -0.04 2.70 2.58 2r5aA1 ALA 338 H -0.13 0.21 0.19 -0.55 8.40 8.13 2r5aA1 ALA 338 HA 0.02 0.13 0.64 -0.75 4.34 4.37 2r5aA1 ALA 338 HB3 -0.04 0.04 -0.14 -0.04 1.41 1.23 2r5aA1 ILE 339 H 0.13 0.29 0.14 -0.55 8.25 8.27 2r5aA1 ILE 339 HA 0.27 0.24 0.86 -0.75 4.18 4.80 2r5aA1 ILE 339 HB 0.08 -0.05 0.03 -0.04 1.89 1.91 2r5aA1 ILE 339 HG12 0.07 0.05 -0.09 -0.04 1.49 1.48 2r5aA1 ILE 339 HG13 0.04 -0.13 -0.68 -0.04 1.21 0.39 2r5aA1 ILE 339 HG23 0.09 0.03 -0.19 -0.04 0.93 0.81 2r5aA1 ILE 339 HD13 0.07 -0.01 -0.38 -0.04 0.88 0.52 2r5aA1 LYS 340 H 0.33 0.59 0.06 -0.55 8.42 8.85 2r5aA1 LYS 340 HA 0.05 0.12 0.67 -0.75 4.32 4.41 2r5aA1 LYS 340 HB2 -0.24 -0.04 0.15 -0.04 1.87 1.70 2r5aA1 LYS 340 HB3 -0.12 0.01 0.06 -0.04 1.79 1.69 2r5aA1 LYS 340 HG2 0.23 -0.08 -0.40 -0.04 1.46 1.17 2r5aA1 LYS 340 HG3 -0.45 -0.00 -0.08 -0.04 1.46 0.89 2r5aA1 LYS 340 HD2 -0.06 -0.02 0.01 -0.04 1.69 1.59 2r5aA1 LYS 340 HD3 0.04 0.11 0.10 -0.04 1.68 1.89 2r5aA1 LYS 340 HE2 0.17 -0.00 -0.07 -0.04 2.99 3.04 2r5aA1 LYS 340 HE3 0.07 -0.02 -0.07 -0.04 2.99 2.93 2r5aA1 ASP 341 H 0.03 0.18 0.01 -0.55 8.40 8.08 2r5aA1 ASP 341 HA 0.02 0.07 0.38 -0.75 4.63 4.34 2r5aA1 ASP 341 HB2 0.00 0.06 0.04 -0.04 2.71 2.77 2r5aA1 ASP 341 HB3 0.02 0.04 0.17 -0.04 2.70 2.88 2r5aA1 ASP 342 H 0.07 0.14 0.30 -0.55 8.40 8.37 2r5aA1 ASP 342 HA 0.22 0.18 0.80 -0.75 4.63 5.07 2r5aA1 ASP 342 HB2 0.12 0.02 0.13 -0.04 2.71 2.94 2r5aA1 ASP 342 HB3 0.30 -0.07 0.19 -0.04 2.70 3.08 2r5aA1 GLN 343 H 0.11 0.50 0.01 -0.55 8.47 8.54 2r5aA1 GLN 343 HA 0.19 0.25 0.94 -0.75 4.36 4.98 2r5aA1 GLN 343 HB2 0.05 0.02 0.10 -0.04 2.15 2.27 2r5aA1 GLN 343 HB3 0.39 0.02 -0.05 -0.04 2.02 2.34 2r5aA1 GLN 343 HG2 0.03 -0.12 -0.08 -0.04 2.40 2.19 2r5aA1 GLN 343 HG3 -0.11 0.01 -0.03 -0.04 2.39 2.22 2r5aA1 GLN 343 HE21 0.04 -0.02 -0.14 -0.04 6.97 6.81 2r5aA1 GLN 343 HE22 0.02 -0.03 -0.13 -0.04 7.69 7.52 2r5aA1 ILE 344 H 0.17 0.67 0.32 -0.55 8.25 8.86 2r5aA1 ILE 344 HA 0.13 0.20 0.97 -0.75 4.18 4.73 2r5aA1 ILE 344 HB -0.27 -0.01 -0.01 -0.04 1.89 1.56 2r5aA1 ILE 344 HG12 -0.19 0.06 -0.13 -0.04 1.49 1.19 2r5aA1 ILE 344 HG13 -0.21 -0.08 -0.14 -0.04 1.21 0.74 2r5aA1 ILE 344 HG23 -0.14 0.00 -0.18 -0.04 0.93 0.58 2r5aA1 ILE 344 HD13 -0.89 0.01 -0.16 -0.04 0.88 -0.20 2r5aA1 HIS 345 H -0.27 0.61 0.28 -0.55 8.41 8.48 2r5aA1 HIS 345 HA -0.84 0.24 1.05 -0.75 4.63 4.32 2r5aA1 HIS 345 HB2 -2.63 -0.01 -0.07 -0.04 3.26 0.51 2r5aA1 HIS 345 HB3 -0.79 -0.17 0.15 -0.04 3.20 2.36 2r5aA1 HIS 345 HD2 -1.92 -0.05 -0.34 -0.04 6.97 4.62 2r5aA1 HIS 345 HE1 -0.18 -0.02 -0.10 -0.04 7.75 7.41 2r5aA1 VAL 346 H -0.74 0.76 0.35 -0.55 8.24 8.05 2r5aA1 VAL 346 HA -0.52 0.14 0.68 -0.75 4.13 3.68 2r5aA1 VAL 346 HB -1.15 0.05 0.14 -0.04 2.12 1.12 2r5aA1 VAL 346 HG13 -0.86 -0.01 -0.25 -0.04 0.97 -0.19 2r5aA1 VAL 346 HG23 -0.39 -0.00 -0.18 -0.04 0.95 0.34 2r5aA1 THR 347 H -0.44 0.64 0.37 -0.55 8.28 8.30 2r5aA1 THR 347 HA -0.26 0.11 0.86 -0.75 4.39 4.36 2r5aA1 THR 347 HB -0.20 -0.01 -0.10 -0.04 4.32 3.97 2r5aA1 THR 347 HG23 -0.10 0.08 -0.08 -0.04 1.22 1.08 2r5aA1 PHE 348 H 0.20 0.15 0.00 -0.55 8.34 8.14 2r5aA1 PHE 348 HA 0.04 0.23 0.91 -0.75 4.62 5.04 2r5aA1 PHE 348 HB2 0.11 -0.08 0.02 -0.04 3.15 3.15 2r5aA1 PHE 348 HB3 0.09 0.08 -0.05 -0.04 3.06 3.14 2r5aA1 PHE 348 HD2 -0.05 0.00 -0.29 -0.04 7.28 6.90 2r5aA1 PHE 348 HE2 -0.10 0.14 -0.16 -0.04 7.38 7.21 2r5aA1 PHE 348 HZ 0.08 0.22 -0.33 -0.04 7.32 7.25 2r5aA1 ASP 349 H 0.13 0.37 0.14 -0.55 8.40 8.48 2r5aA1 ASP 349 HA 0.11 0.01 0.33 -0.75 4.63 4.33 2r5aA1 ASP 349 HB2 0.08 0.02 0.05 -0.04 2.71 2.82 2r5aA1 ASP 349 HB3 0.14 0.03 -0.00 -0.04 2.70 2.83 2r5aA1 GLY 350 H 0.05 0.17 0.19 -0.55 8.43 8.29 2r5aA1 GLY 350 HA2 -0.12 -0.00 0.30 -0.51 4.01 3.69 2r5aA1 GLY 350 HA3 -0.26 0.23 0.49 -0.51 4.01 3.97 2r5aA1 TRP 351 H 0.26 0.58 -0.28 -0.55 7.97 7.98 2r5aA1 TRP 351 HA 0.08 0.09 0.93 -0.75 4.62 4.98 2r5aA1 TRP 351 HB2 0.16 0.07 -0.01 -0.04 3.23 3.40 2r5aA1 TRP 351 HB3 0.24 -0.02 0.06 -0.04 3.23 3.46 2r5aA1 TRP 351 HD1 0.02 0.14 -0.26 -0.04 7.22 7.08 2r5aA1 TRP 351 HE1 -0.13 0.16 -0.10 -0.04 10.20 10.09 2r5aA1 TRP 351 HE3 0.11 -0.06 0.05 -0.04 7.59 7.65 2r5aA1 TRP 351 HZ2 -0.12 0.07 -0.04 -0.04 7.44 7.30 2r5aA1 TRP 351 HZ3 0.01 0.00 -0.00 -0.04 7.13 7.10 2r5aA1 TRP 351 HH2 -0.07 0.02 -0.01 -0.04 7.19 7.08 2r5aA1 ARG 352 H 0.39 0.12 0.14 -0.55 8.46 8.56 2r5aA1 ARG 352 HA 0.15 0.11 0.50 -0.75 4.34 4.34 2r5aA1 ARG 352 HB2 0.11 0.01 0.10 -0.04 1.90 2.08 2r5aA1 ARG 352 HB3 0.14 0.08 0.13 -0.04 1.80 2.12 2r5aA1 ARG 352 HG2 0.43 -0.03 0.16 -0.04 1.67 2.19 2r5aA1 ARG 352 HG3 0.13 -0.11 0.01 -0.04 1.67 1.66 2r5aA1 ARG 352 HD2 0.10 0.03 0.03 -0.04 3.22 3.34 2r5aA1 ARG 352 HD3 0.20 0.04 0.05 -0.04 3.22 3.46 2r5aA1 GLY 353 H 0.11 0.18 0.16 -0.55 8.43 8.33 2r5aA1 GLY 353 HA2 0.13 0.07 0.40 -0.51 4.01 4.10 2r5aA1 GLY 353 HA3 0.09 0.07 0.37 -0.51 4.01 4.03 2r5aA1 ALA 354 H 0.08 0.03 -1.10 -0.55 8.40 6.86 2r5aA1 ALA 354 HA -0.07 0.12 0.41 -0.75 4.34 4.05 2r5aA1 ALA 354 HB3 -0.26 0.00 0.02 -0.04 1.41 1.13 2r5aA1 PHE 355 H 0.19 0.28 -0.15 -0.55 8.34 8.10 2r5aA1 PHE 355 HA -0.03 0.19 0.76 -0.75 4.62 4.78 2r5aA1 PHE 355 HB2 -0.09 0.01 0.02 -0.04 3.15 3.04 2r5aA1 PHE 355 HB3 -0.51 -0.03 0.09 -0.04 3.06 2.56 2r5aA1 PHE 355 HD2 -0.12 -0.01 -0.02 -0.04 7.28 7.09 2r5aA1 PHE 355 HE2 -0.05 -0.01 -0.05 -0.04 7.38 7.23 2r5aA1 PHE 355 HZ -0.15 0.02 -0.05 -0.04 7.32 7.09 2r5aA1 ASP 356 H 0.13 0.13 -0.38 -0.55 8.40 7.74 2r5aA1 ASP 356 HA -0.05 0.16 0.55 -0.75 4.63 4.53 2r5aA1 ASP 356 HB2 0.07 0.13 0.08 -0.04 2.71 2.95 2r5aA1 ASP 356 HB3 -0.37 -0.00 0.03 -0.04 2.70 2.32 2r5aA1 TYR 357 H -0.58 0.51 0.36 -0.55 8.29 8.03 2r5aA1 TYR 357 HA 0.06 0.05 0.38 -0.75 4.56 4.30 2r5aA1 TYR 357 HB2 0.08 0.04 0.11 -0.04 3.06 3.25 2r5aA1 TYR 357 HB3 0.06 0.15 0.02 -0.04 2.98 3.17 2r5aA1 TYR 357 HD2 0.08 0.09 -0.40 -0.04 7.15 6.88 2r5aA1 TYR 357 HE2 0.14 -0.01 -0.03 -0.04 6.85 6.91 2r5aA1 TRP 358 H 0.49 0.15 0.17 -0.55 7.97 8.23 2r5aA1 TRP 358 HA 0.12 0.28 1.03 -0.75 4.62 5.29 2r5aA1 TRP 358 HB2 0.11 -0.02 0.11 -0.04 3.23 3.39 2r5aA1 TRP 358 HB3 0.09 0.01 -0.05 -0.04 3.23 3.23 2r5aA1 TRP 358 HD1 0.13 0.01 -0.03 -0.04 7.22 7.30 2r5aA1 TRP 358 HE1 -0.13 0.01 -0.09 -0.04 10.20 9.96 2r5aA1 TRP 358 HE3 0.06 0.04 -0.47 -0.04 7.59 7.18 2r5aA1 TRP 358 HZ2 -0.17 0.02 -0.13 -0.04 7.44 7.12 2r5aA1 TRP 358 HZ3 0.02 -0.02 -0.38 -0.04 7.13 6.70 2r5aA1 TRP 358 HH2 -0.03 -0.02 -0.31 -0.04 7.19 6.79 2r5aA1 CYS 359 H 0.24 0.62 0.36 -0.55 8.50 9.17 2r5aA1 CYS 359 HA 0.16 0.12 0.61 -0.75 4.58 4.71 2r5aA1 CYS 359 HB2 0.08 -0.07 0.17 -0.04 2.97 3.12 2r5aA1 CYS 359 HB3 0.28 0.07 -0.10 -0.04 2.97 3.18 2r5aA1 ASN 360 H 0.03 0.12 0.18 -0.55 8.53 8.31 2r5aA1 ASN 360 HA 0.06 0.24 0.72 -0.75 4.76 5.03 2r5aA1 ASN 360 HB2 -0.02 0.03 0.14 -0.04 2.88 2.98 2r5aA1 ASN 360 HB3 -0.09 -0.04 0.11 -0.04 2.79 2.74 2r5aA1 ASN 360 HD21 -0.06 0.02 0.03 -0.04 7.03 6.99 2r5aA1 ASN 360 HD22 -0.02 -0.02 0.01 -0.04 7.74 7.67 2r5aA1 TYR 361 H 0.21 0.64 0.36 -0.55 8.29 8.95 2r5aA1 TYR 361 HA -0.02 0.05 0.48 -0.75 4.56 4.32 2r5aA1 TYR 361 HB2 0.32 0.04 0.16 -0.04 3.06 3.54 2r5aA1 TYR 361 HB3 0.13 0.00 0.12 -0.04 2.98 3.19 2r5aA1 TYR 361 HD2 0.04 0.16 0.01 -0.04 7.15 7.32 2r5aA1 TYR 361 HE2 0.01 0.07 -0.15 -0.04 6.85 6.74 2r5aA1 ARG 362 H -0.48 -0.05 -0.38 -0.55 8.46 7.00 2r5aA1 ARG 362 HA -0.16 0.20 0.61 -0.75 4.34 4.24 2r5aA1 ARG 362 HB2 -0.25 -0.09 -0.02 -0.04 1.90 1.50 2r5aA1 ARG 362 HB3 -0.17 0.05 0.11 -0.04 1.80 1.75 2r5aA1 ARG 362 HG2 -0.33 0.12 -0.01 -0.04 1.67 1.42 2r5aA1 ARG 362 HG3 -1.27 -0.09 -0.05 -0.04 1.67 0.22 2r5aA1 ARG 362 HD2 -0.29 -0.09 -0.00 -0.04 3.22 2.81 2r5aA1 ARG 362 HD3 -0.16 0.02 -0.00 -0.04 3.22 3.03 2r5aA1 SER 363 H -0.08 0.44 -0.38 -0.55 8.46 7.89 2r5aA1 SER 363 HA -0.07 -0.07 0.35 -0.75 4.49 3.95 2r5aA1 SER 363 HB2 -0.02 0.03 0.16 -0.04 3.95 4.07 2r5aA1 SER 363 HB3 -0.05 0.07 0.04 -0.04 3.93 3.94 2r5aA1 ARG 364 H -0.07 0.06 0.24 -0.55 8.46 8.14 2r5aA1 ARG 364 HA -0.18 0.37 0.77 -0.75 4.34 4.55 2r5aA1 ARG 364 HB2 -0.03 -0.07 0.13 -0.04 1.90 1.89 2r5aA1 ARG 364 HB3 -0.04 -0.02 0.19 -0.04 1.80 1.90 2r5aA1 ARG 364 HG2 -0.03 -0.06 0.13 -0.04 1.67 1.66 2r5aA1 ARG 364 HG3 -0.00 -0.10 0.11 -0.04 1.67 1.64 2r5aA1 ARG 364 HD2 -0.06 0.20 -0.02 -0.04 3.22 3.31 2r5aA1 ARG 364 HD3 -0.02 -0.05 0.07 -0.04 3.22 3.18 2r5aA1 ASP 365 H -0.12 -0.03 -0.22 -0.55 8.40 7.49 2r5aA1 ASP 365 HA -0.09 0.18 0.52 -0.75 4.63 4.48 2r5aA1 ASP 365 HB2 -0.03 -0.04 0.07 -0.04 2.71 2.67 2r5aA1 ASP 365 HB3 0.05 -0.01 0.15 -0.04 2.70 2.85 2r5aA1 ILE 366 H -0.42 0.32 -0.48 -0.55 8.25 7.11 2r5aA1 ILE 366 HA -0.10 0.25 1.02 -0.75 4.18 4.59 2r5aA1 ILE 366 HB 0.16 -0.00 -0.08 -0.04 1.89 1.93 2r5aA1 ILE 366 HG12 -0.08 -0.10 -0.11 -0.04 1.49 1.16 2r5aA1 ILE 366 HG13 0.12 0.09 -0.14 -0.04 1.21 1.24 2r5aA1 ILE 366 HG23 -0.03 -0.05 -0.24 -0.04 0.93 0.57 2r5aA1 ILE 366 HD13 -0.22 0.01 -0.10 -0.04 0.88 0.53 2r5aA1 PHE 367 H 0.06 0.64 0.30 -0.55 8.34 8.79 2r5aA1 PHE 367 HA -0.78 0.25 0.80 -0.75 4.62 4.14 2r5aA1 PHE 367 HB2 -0.24 -0.15 -0.07 -0.04 3.15 2.66 2r5aA1 PHE 367 HB3 -0.80 0.03 0.00 -0.04 3.06 2.25 2r5aA1 PHE 367 HD2 -1.20 0.02 -0.22 -0.04 7.28 5.84 2r5aA1 PHE 367 HE2 -0.41 -0.03 -0.15 -0.04 7.38 6.75 2r5aA1 PHE 367 HZ -0.15 -0.02 -0.08 -0.04 7.32 7.03 2r5aA1 PRO 368 HA -0.62 0.11 0.61 -0.51 4.44 4.03 2r5aA1 PRO 368 HB2 -0.16 0.08 -0.04 -0.04 2.28 2.12 2r5aA1 PRO 368 HB3 -0.40 0.07 0.04 -0.04 2.02 1.68 2r5aA1 PRO 368 HG2 0.16 -0.01 0.02 -0.04 2.03 2.16 2r5aA1 PRO 368 HG3 -0.14 0.11 0.06 -0.04 2.03 2.02 2r5aA1 PRO 368 HD2 -0.86 0.10 0.18 -0.04 3.68 3.06 2r5aA1 PRO 368 HD3 -1.22 0.22 0.10 -0.04 3.65 2.71 2r5aA1 ALA 369 H -0.36 0.21 0.18 -0.55 8.40 7.89 2r5aA1 ALA 369 HA -0.65 -0.03 0.39 -0.75 4.34 3.30 2r5aA1 ALA 369 HB3 -1.46 0.01 0.05 -0.04 1.41 -0.04 2r5aA1 GLY 370 H 0.10 0.08 0.16 -0.55 8.43 8.22 2r5aA1 GLY 370 HA2 0.26 -0.03 0.34 -0.51 4.01 4.07 2r5aA1 GLY 370 HA3 0.06 0.23 0.63 -0.51 4.01 4.41 2r5aA1 TRP 371 H 0.22 0.44 -0.17 -0.55 7.97 7.91 2r5aA1 TRP 371 HA -0.04 0.14 0.35 -0.75 4.62 4.32 2r5aA1 TRP 371 HB2 -0.08 0.36 0.07 -0.04 3.23 3.54 2r5aA1 TRP 371 HB3 -0.12 -0.09 -0.01 -0.04 3.23 2.97 2r5aA1 TRP 371 HD1 -0.06 0.00 -0.03 -0.04 7.22 7.09 2r5aA1 TRP 371 HE1 0.04 0.36 -0.15 -0.04 10.20 10.40 2r5aA1 TRP 371 HE3 -0.49 -0.06 -0.27 -0.04 7.59 6.72 2r5aA1 TRP 371 HZ2 0.10 0.02 -0.05 -0.04 7.44 7.46 2r5aA1 TRP 371 HZ3 -0.29 -0.05 -0.06 -0.04 7.13 6.69 2r5aA1 TRP 371 HH2 0.09 -0.00 0.04 -0.04 7.19 7.28 2r5aA1 CYS 372 H 0.23 0.07 -0.08 -0.55 8.50 8.17 2r5aA1 CYS 372 HA 0.07 0.06 0.36 -0.75 4.58 4.32 2r5aA1 CYS 372 HB2 0.16 -0.16 -0.04 -0.04 2.97 2.90 2r5aA1 CYS 372 HB3 0.12 0.43 -0.23 -0.04 2.97 3.24 2r5aA1 ALA 373 H 0.13 -0.00 -0.28 -0.55 8.40 7.70 2r5aA1 ALA 373 HA 0.04 0.10 0.43 -0.75 4.34 4.16 2r5aA1 ALA 373 HB3 0.09 0.02 0.08 -0.04 1.41 1.56 2r5aA1 ARG 374 H -0.07 0.30 -0.33 -0.55 8.46 7.81 2r5aA1 ARG 374 HA -0.10 0.03 0.47 -0.75 4.34 3.98 2r5aA1 ARG 374 HB2 -0.17 0.13 0.20 -0.04 1.90 2.03 2r5aA1 ARG 374 HB3 -0.42 0.06 0.06 -0.04 1.80 1.45 2r5aA1 ARG 374 HG2 -0.19 -0.00 0.07 -0.04 1.67 1.51 2r5aA1 ARG 374 HG3 -0.11 -0.04 0.10 -0.04 1.67 1.58 2r5aA1 ARG 374 HD2 -0.07 -0.04 0.02 -0.04 3.22 3.09 2r5aA1 ARG 374 HD3 -0.05 -0.06 0.02 -0.04 3.22 3.08 2r5aA1 SER 375 H -0.21 0.27 -0.18 -0.55 8.46 7.81 2r5aA1 SER 375 HA -0.24 0.22 0.81 -0.75 4.49 4.53 2r5aA1 SER 375 HB2 -0.22 -0.09 0.13 -0.04 3.95 3.73 2r5aA1 SER 375 HB3 -0.81 0.03 0.04 -0.04 3.93 3.15 2r5aA1 CYS 376 H -0.06 0.28 -0.32 -0.55 8.50 7.86 2r5aA1 CYS 376 HA -0.01 0.05 0.28 -0.75 4.58 4.15 2r5aA1 CYS 376 HB2 -0.02 0.15 0.25 -0.04 2.97 3.32 2r5aA1 CYS 376 HB3 -0.02 -0.08 0.24 -0.04 2.97 3.08 2r5aA1 HIS 377 H 0.08 0.41 -0.05 -0.55 8.41 8.31 2r5aA1 HIS 377 HA -0.03 0.15 0.76 -0.75 4.63 4.75 2r5aA1 HIS 377 HB2 -0.03 -0.07 -0.06 -0.04 3.26 3.06 2r5aA1 HIS 377 HB3 -0.04 -0.13 0.00 -0.04 3.20 3.00 2r5aA1 HIS 377 HD2 -0.01 0.08 -0.22 -0.04 6.97 6.77 2r5aA1 HIS 377 HE1 -0.23 0.03 0.01 -0.04 7.75 7.52 2r5aA1 PRO 378 HA 0.01 0.06 0.53 -0.51 4.44 4.52 2r5aA1 PRO 378 HB2 -0.08 0.01 -0.04 -0.04 2.28 2.12 2r5aA1 PRO 378 HB3 -0.05 0.02 0.03 -0.04 2.02 1.98 2r5aA1 PRO 378 HG2 -0.18 0.04 0.05 -0.04 2.03 1.90 2r5aA1 PRO 378 HG3 -0.10 0.06 0.03 -0.04 2.03 1.97 2r5aA1 PRO 378 HD2 -0.78 0.11 0.18 -0.04 3.68 3.15 2r5aA1 PRO 378 HD3 -0.27 0.22 0.18 -0.04 3.65 3.73 2r5aA1 MET 379 H 0.02 0.21 0.10 -0.55 8.47 8.25 2r5aA1 MET 379 HA 0.04 0.33 0.88 -0.75 4.52 5.02 2r5aA1 MET 379 HB2 0.10 -0.00 -0.11 -0.04 2.15 2.10 2r5aA1 MET 379 HB3 0.01 -0.06 0.04 -0.04 2.03 1.97 2r5aA1 MET 379 HG2 0.13 0.04 -0.14 -0.04 2.63 2.61 2r5aA1 MET 379 HG3 0.27 -0.18 -0.09 -0.04 2.56 2.52 2r5aA1 MET 379 HE3 -0.74 -0.03 -0.26 -0.04 2.10 1.04 2r5aA1 GLN 380 H -0.05 0.71 0.36 -0.55 8.47 8.94 2r5aA1 GLN 380 HA -0.08 0.12 0.56 -0.75 4.36 4.20 2r5aA1 GLN 380 HB2 -0.05 -0.13 0.10 -0.04 2.15 2.03 2r5aA1 GLN 380 HB3 -0.00 0.11 0.03 -0.04 2.02 2.11 2r5aA1 GLN 380 HG2 -0.07 0.09 -0.03 -0.04 2.40 2.36 2r5aA1 GLN 380 HG3 -0.11 -0.03 -0.06 -0.04 2.39 2.14 2r5aA1 GLN 380 HE21 -0.01 -0.02 -0.05 -0.04 6.97 6.85 2r5aA1 GLN 380 HE22 0.01 0.03 -0.02 -0.04 7.69 7.67 2r5aA1 PRO 381 HA -0.90 0.01 0.57 -0.51 4.44 3.61 2r5aA1 PRO 381 HB2 -0.13 0.12 0.06 -0.04 2.28 2.30 2r5aA1 PRO 381 HB3 -0.02 -0.06 0.13 -0.04 2.02 2.03 2r5aA1 PRO 381 HG2 -0.03 0.07 0.02 -0.04 2.03 2.05 2r5aA1 PRO 381 HG3 -0.01 0.01 0.07 -0.04 2.03 2.07 2r5aA1 PRO 381 HD2 -0.04 0.03 0.25 -0.04 3.68 3.88 2r5aA1 PRO 381 HD3 -0.08 0.25 0.27 -0.04 3.65 4.05 2r5aA1 PRO 382 HA -0.04 0.20 0.45 -0.51 4.44 4.54 2r5aA1 PRO 382 HB2 -0.18 0.08 -0.11 -0.04 2.28 2.03 2r5aA1 PRO 382 HB3 -0.06 -0.09 -0.17 -0.04 2.02 1.66 2r5aA1 PRO 382 HG2 -0.21 0.03 0.03 -0.04 2.03 1.84 2r5aA1 PRO 382 HG3 -0.32 -0.01 0.03 -0.04 2.03 1.70 2r5aA1 PRO 382 HD2 -0.29 0.07 0.18 -0.04 3.68 3.60 2r5aA1 PRO 382 HD3 -0.85 0.06 0.17 -0.04 3.65 2.99 2r5aA1 GLY 383 H -0.30 0.47 0.29 -0.55 8.43 8.35 2r5aA1 GLY 383 HA2 -0.65 0.08 0.54 -0.51 4.01 3.47 2r5aA1 GLY 383 HA3 -1.77 0.04 0.19 -0.51 4.01 1.96 2r5aA1 HIS 384 H -0.43 0.12 0.09 -0.55 8.41 7.64 2r5aA1 HIS 384 HA -0.19 0.19 0.58 -0.75 4.63 4.46 2r5aA1 HIS 384 HB2 -0.22 -0.03 0.13 -0.04 3.26 3.10 2r5aA1 HIS 384 HB3 -0.13 0.01 0.22 -0.04 3.20 3.25 2r5aA1 HIS 384 HD2 -0.07 -0.01 0.01 -0.04 6.97 6.86 2r5aA1 HIS 384 HE1 -0.05 0.01 -0.03 -0.04 7.75 7.63 2r5aA1 LYS 385 H -0.32 0.33 -0.52 -0.55 8.42 7.35 2r5aA1 LYS 385 HA -0.08 0.23 0.77 -0.75 4.32 4.49 2r5aA1 LYS 385 HB2 -0.21 0.31 0.05 -0.04 1.87 1.98 2r5aA1 LYS 385 HB3 -0.05 -0.06 -0.02 -0.04 1.79 1.61 2r5aA1 LYS 385 HG2 -0.14 -0.01 -0.19 -0.04 1.46 1.08 2r5aA1 LYS 385 HG3 -0.04 -0.08 -0.01 -0.04 1.46 1.29 2r5aA1 LYS 385 HD2 -0.03 0.07 0.04 -0.04 1.69 1.72 2r5aA1 LYS 385 HD3 -0.02 -0.00 -0.01 -0.04 1.68 1.60 2r5aA1 LYS 385 HE2 0.03 -0.04 0.00 -0.04 2.99 2.94 2r5aA1 LYS 385 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93