============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TRP 5 1.040 24.532 20.398 16.808 -99.200 -91.000 TRP6 5 1.020 25.255 20.304 19.056 -99.200 -91.000 TYR 10 0.840 22.365 18.684 22.128 -99.200 -91.000 TYR 32 0.840 19.076 8.089 22.978 -99.200 -91.000 TRP 34 1.040 16.529 11.646 12.137 -99.200 -91.000 TRP6 34 1.020 17.488 13.758 12.540 -99.200 -91.000 TYR 41 0.840 30.004 16.663 17.193 -99.200 -91.000 PHE 42 1.000 25.282 14.905 17.647 -99.200 -91.000 TRP 54 1.040 25.436 11.865 21.465 -99.200 -91.000 TRP6 54 1.020 23.440 10.931 20.587 -99.200 -91.000 HIS 60 0.900 18.075 19.633 30.174 -99.200 -91.000 HIS 65 0.900 13.517 22.798 25.940 -99.200 -91.000 PHE 68 1.000 11.030 18.614 21.739 -99.200 -91.000 TRP 81 1.040 4.198 5.576 20.371 -99.200 -91.000 TRP6 81 1.020 5.750 4.842 18.742 -99.200 -91.000 TRP 82 1.040 9.974 10.968 24.172 -99.200 -91.000 TRP6 82 1.020 9.459 12.513 25.890 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3coaC1 ARG 156 HA -0.11 -0.18 0.14 -0.75 4.34 3.44 3coaC1 ARG 156 HB2 -0.14 0.03 0.00 -0.04 1.90 1.75 3coaC1 ARG 156 HB3 -0.18 -0.01 -0.10 -0.04 1.80 1.47 3coaC1 ARG 156 HG2 -0.08 -0.07 -0.01 -0.04 1.67 1.47 3coaC1 ARG 156 HG3 -0.07 0.01 0.00 -0.04 1.67 1.57 3coaC1 ARG 156 HD2 -0.06 0.00 -0.02 -0.04 3.22 3.10 3coaC1 ARG 156 HD3 -0.09 0.02 -0.03 -0.04 3.22 3.08 3coaC1 ARG 157 H -0.14 0.01 -0.01 -0.55 8.46 7.77 3coaC1 ARG 157 HA -0.14 0.04 0.36 -0.75 4.34 3.84 3coaC1 ARG 157 HB2 -0.11 -0.04 0.18 -0.04 1.90 1.89 3coaC1 ARG 157 HB3 -0.21 0.04 0.13 -0.04 1.80 1.73 3coaC1 ARG 157 HG2 -0.11 -0.04 -0.08 -0.04 1.67 1.40 3coaC1 ARG 157 HG3 -0.09 0.01 0.06 -0.04 1.67 1.61 3coaC1 ARG 157 HD2 -0.04 0.09 0.02 -0.04 3.22 3.25 3coaC1 ARG 157 HD3 -0.02 -0.04 0.01 -0.04 3.22 3.12 3coaC1 ASN 158 H -0.50 0.46 -0.01 -0.55 8.53 7.93 3coaC1 ASN 158 HA -0.57 0.26 0.97 -0.75 4.76 4.67 3coaC1 ASN 158 HB2 -2.39 -0.03 0.01 -0.04 2.88 0.43 3coaC1 ASN 158 HB3 -2.12 -0.11 0.14 -0.04 2.79 0.66 3coaC1 ASN 158 HD21 -0.09 -0.08 -0.18 -0.04 7.03 6.64 3coaC1 ASN 158 HD22 -0.62 0.20 -0.15 -0.04 7.74 7.13 3coaC1 ALA 159 H -0.80 0.15 0.13 -0.55 8.40 7.33 3coaC1 ALA 159 HA -0.41 0.17 0.39 -0.75 4.34 3.74 3coaC1 ALA 159 HB3 -0.68 0.01 0.10 -0.04 1.41 0.80 3coaC1 TRP 160 H -1.24 0.02 -0.44 -0.55 7.97 5.77 3coaC1 TRP 160 HA -0.23 0.19 0.86 -0.75 4.62 4.69 3coaC1 TRP 160 HB2 0.01 -0.02 0.08 -0.04 3.23 3.26 3coaC1 TRP 160 HB3 -0.38 -0.02 -0.06 -0.04 3.23 2.73 3coaC1 TRP 160 HD1 0.00 -0.09 -0.34 -0.04 7.22 6.75 3coaC1 TRP 160 HE1 -0.11 0.86 -0.06 -0.04 10.20 10.84 3coaC1 TRP 160 HE3 -0.50 0.01 -0.09 -0.04 7.59 6.96 3coaC1 TRP 160 HZ2 -0.46 -0.10 -0.03 -0.04 7.44 6.81 3coaC1 TRP 160 HZ3 0.03 0.02 -0.02 -0.04 7.13 7.12 3coaC1 TRP 160 HH2 -0.26 0.00 -0.01 -0.04 7.19 6.88 3coaC1 GLY 161 H -0.55 0.42 -0.21 -0.55 8.43 7.54 3coaC1 GLY 161 HA2 -0.14 0.11 0.26 -0.51 4.01 3.73 3coaC1 GLY 161 HA3 -0.01 0.18 0.93 -0.51 4.01 4.60 3coaC1 ASN 162 H -0.03 0.20 0.15 -0.55 8.53 8.30 3coaC1 ASN 162 HA -0.13 0.08 0.75 -0.75 4.76 4.71 3coaC1 ASN 162 HB2 -0.01 0.04 0.08 -0.04 2.88 2.95 3coaC1 ASN 162 HB3 -0.02 0.03 0.14 -0.04 2.79 2.90 3coaC1 ASN 162 HD21 -0.04 0.09 0.03 -0.04 7.03 7.06 3coaC1 ASN 162 HD22 -0.02 0.02 0.04 -0.04 7.74 7.74 3coaC1 LEU 163 H 0.13 0.06 -0.21 -0.55 8.37 7.80 3coaC1 LEU 163 HA 0.13 0.08 0.58 -0.75 4.35 4.38 3coaC1 LEU 163 HB2 0.30 0.02 -0.03 -0.04 1.64 1.89 3coaC1 LEU 163 HB3 0.20 0.01 -0.07 -0.04 1.64 1.73 3coaC1 LEU 163 HG 0.13 -0.02 -0.01 -0.04 1.64 1.71 3coaC1 LEU 163 HD13 0.14 0.02 -0.09 -0.04 0.93 0.96 3coaC1 LEU 163 HD23 0.08 -0.00 -0.07 -0.04 0.89 0.86 3coaC1 SER 164 H 0.15 0.08 0.15 -0.55 8.46 8.30 3coaC1 SER 164 HA 0.30 0.22 0.52 -0.75 4.49 4.78 3coaC1 SER 164 HB2 0.19 0.00 0.15 -0.04 3.95 4.26 3coaC1 SER 164 HB3 0.12 0.16 0.12 -0.04 3.93 4.30 3coaC1 TYR 165 H 0.29 0.22 0.13 -0.55 8.29 8.37 3coaC1 TYR 165 HA -0.10 0.12 0.39 -0.75 4.56 4.22 3coaC1 TYR 165 HB2 0.15 -0.02 0.13 -0.04 3.06 3.28 3coaC1 TYR 165 HB3 0.03 0.08 -0.07 -0.04 2.98 2.97 3coaC1 TYR 165 HD2 -0.02 -0.00 0.01 -0.04 7.15 7.09 3coaC1 TYR 165 HE2 -0.01 0.02 -0.02 -0.04 6.85 6.80 3coaC1 ALA 166 H 0.26 0.09 -0.15 -0.55 8.40 8.06 3coaC1 ALA 166 HA 0.33 0.12 0.31 -0.75 4.34 4.35 3coaC1 ALA 166 HB3 0.17 0.03 0.02 -0.04 1.41 1.58 3coaC1 ASP 167 H 0.14 -0.01 -0.37 -0.55 8.40 7.62 3coaC1 ASP 167 HA 0.08 0.09 0.35 -0.75 4.63 4.41 3coaC1 ASP 167 HB2 0.13 0.10 0.09 -0.04 2.71 2.99 3coaC1 ASP 167 HB3 0.09 0.06 -0.03 -0.04 2.70 2.79 3coaC1 LEU 168 H 0.09 0.49 -0.23 -0.55 8.37 8.17 3coaC1 LEU 168 HA 0.10 0.04 0.36 -0.75 4.35 4.10 3coaC1 LEU 168 HB2 -0.00 0.11 0.10 -0.04 1.64 1.81 3coaC1 LEU 168 HB3 0.13 -0.01 -0.06 -0.04 1.64 1.66 3coaC1 LEU 168 HG 0.02 0.13 -0.16 -0.04 1.64 1.60 3coaC1 LEU 168 HD13 -0.53 -0.02 -0.11 -0.04 0.93 0.23 3coaC1 LEU 168 HD23 0.22 -0.00 -0.09 -0.04 0.89 0.98 3coaC1 ILE 169 H 0.00 0.57 -0.15 -0.55 8.25 8.12 3coaC1 ILE 169 HA -0.22 -0.01 0.32 -0.75 4.18 3.53 3coaC1 ILE 169 HB -0.15 0.13 0.08 -0.04 1.89 1.91 3coaC1 ILE 169 HG12 -0.26 -0.05 -0.01 -0.04 1.49 1.13 3coaC1 ILE 169 HG13 -0.09 0.06 0.03 -0.04 1.21 1.18 3coaC1 ILE 169 HG23 -0.66 -0.01 -0.16 -0.04 0.93 0.06 3coaC1 ILE 169 HD13 -0.31 -0.03 -0.09 -0.04 0.88 0.41 3coaC1 THR 170 H 0.06 0.41 -0.41 -0.55 8.28 7.80 3coaC1 THR 170 HA 0.09 0.02 0.34 -0.75 4.39 4.08 3coaC1 THR 170 HB 0.04 0.16 0.16 -0.04 4.32 4.64 3coaC1 THR 170 HG23 0.01 -0.01 -0.08 -0.04 1.22 1.10 3coaC1 LYS 171 H -0.14 0.47 -0.09 -0.55 8.42 8.12 3coaC1 LYS 171 HA -0.13 0.02 0.36 -0.75 4.32 3.82 3coaC1 LYS 171 HB2 -0.17 0.08 0.12 -0.04 1.87 1.85 3coaC1 LYS 171 HB3 0.04 -0.01 -0.02 -0.04 1.79 1.76 3coaC1 LYS 171 HG2 0.04 -0.02 -0.00 -0.04 1.46 1.44 3coaC1 LYS 171 HG3 0.03 0.11 0.03 -0.04 1.46 1.59 3coaC1 LYS 171 HD2 0.12 -0.06 -0.05 -0.04 1.69 1.67 3coaC1 LYS 171 HD3 0.22 -0.03 -0.06 -0.04 1.68 1.77 3coaC1 LYS 171 HE2 0.35 0.04 -0.04 -0.04 2.99 3.30 3coaC1 LYS 171 HE3 0.16 -0.00 -0.02 -0.04 2.99 3.08 3coaC1 ALA 172 H -0.86 0.55 -0.26 -0.55 8.40 7.28 3coaC1 ALA 172 HA -2.53 0.03 0.35 -0.75 4.34 1.43 3coaC1 ALA 172 HB3 -0.72 0.01 0.04 -0.04 1.41 0.69 3coaC1 ILE 173 H -0.29 0.54 -0.15 -0.55 8.25 7.80 3coaC1 ILE 173 HA -0.10 -0.02 0.34 -0.75 4.18 3.65 3coaC1 ILE 173 HB -0.02 0.09 0.08 -0.04 1.89 1.99 3coaC1 ILE 173 HG12 0.04 -0.04 -0.08 -0.04 1.49 1.37 3coaC1 ILE 173 HG13 -0.10 0.02 -0.04 -0.04 1.21 1.05 3coaC1 ILE 173 HG23 0.02 -0.05 -0.29 -0.04 0.93 0.57 3coaC1 ILE 173 HD13 0.12 -0.04 -0.28 -0.04 0.88 0.63 3coaC1 GLU 174 H -0.14 0.70 -0.06 -0.55 8.60 8.56 3coaC1 GLU 174 HA -0.04 0.04 0.44 -0.75 4.29 3.97 3coaC1 GLU 174 HB2 -0.06 0.03 0.06 -0.04 2.09 2.09 3coaC1 GLU 174 HB3 -0.02 -0.05 0.06 -0.04 1.99 1.94 3coaC1 GLU 174 HG2 -0.02 -0.03 0.03 -0.04 2.34 2.28 3coaC1 GLU 174 HG3 -0.03 0.15 0.07 -0.04 2.34 2.48 3coaC1 SER 175 H -0.17 0.31 -0.63 -0.55 8.46 7.43 3coaC1 SER 175 HA 0.03 0.03 0.45 -0.75 4.49 4.25 3coaC1 SER 175 HB2 0.21 -0.11 0.09 -0.04 3.95 4.09 3coaC1 SER 175 HB3 -0.00 0.21 0.11 -0.04 3.93 4.21 3coaC1 SER 176 H -0.05 0.40 -0.35 -0.55 8.46 7.92 3coaC1 SER 176 HA 0.03 0.06 0.75 -0.75 4.49 4.57 3coaC1 SER 176 HB2 -0.00 -0.11 0.13 -0.04 3.95 3.92 3coaC1 SER 176 HB3 0.01 0.06 0.09 -0.04 3.93 4.05 3coaC1 ALA 177 H 0.01 0.12 0.18 -0.55 8.40 8.15 3coaC1 ALA 177 HA -0.01 0.15 0.41 -0.75 4.34 4.14 3coaC1 ALA 177 HB3 -0.01 -0.01 0.11 -0.04 1.41 1.46 3coaC1 GLU 178 H -0.06 0.01 -0.16 -0.55 8.60 7.84 3coaC1 GLU 178 HA -0.09 0.20 0.64 -0.75 4.29 4.27 3coaC1 GLU 178 HB2 -0.20 -0.01 0.05 -0.04 2.09 1.88 3coaC1 GLU 178 HB3 -0.25 0.03 0.08 -0.04 1.99 1.81 3coaC1 GLU 178 HG2 -0.11 0.06 -0.04 -0.04 2.34 2.21 3coaC1 GLU 178 HG3 -0.08 -0.09 -0.06 -0.04 2.34 2.06 3coaC1 LYS 179 H -0.06 0.32 -0.51 -0.55 8.42 7.62 3coaC1 LYS 179 HA -0.04 0.28 0.31 -0.75 4.32 4.11 3coaC1 LYS 179 HB2 -0.06 0.14 0.02 -0.04 1.87 1.93 3coaC1 LYS 179 HB3 -0.03 -0.10 0.16 -0.04 1.79 1.78 3coaC1 LYS 179 HG2 -0.05 0.04 -0.40 -0.04 1.46 1.02 3coaC1 LYS 179 HG3 -0.03 -0.07 -0.08 -0.04 1.46 1.23 3coaC1 LYS 179 HD2 -0.02 -0.12 0.02 -0.04 1.69 1.53 3coaC1 LYS 179 HD3 -0.03 0.21 0.07 -0.04 1.68 1.89 3coaC1 LYS 179 HE2 -0.02 0.12 0.02 -0.04 2.99 3.07 3coaC1 LYS 179 HE3 -0.02 -0.13 0.01 -0.04 2.99 2.81 3coaC1 ARG 180 H -0.07 0.13 -0.12 -0.55 8.46 7.84 3coaC1 ARG 180 HA 0.06 0.29 0.59 -0.75 4.34 4.53 3coaC1 ARG 180 HB2 -0.02 -0.09 -0.07 -0.04 1.90 1.67 3coaC1 ARG 180 HB3 -0.16 0.21 -0.20 -0.04 1.80 1.61 3coaC1 ARG 180 HG2 -0.47 -0.05 -0.24 -0.04 1.67 0.87 3coaC1 ARG 180 HG3 -1.03 -0.10 -0.23 -0.04 1.67 0.27 3coaC1 ARG 180 HD2 -0.92 -0.03 -0.12 -0.04 3.22 2.11 3coaC1 ARG 180 HD3 -0.52 0.11 -0.11 -0.04 3.22 2.66 3coaC1 LEU 181 H 0.29 0.61 0.35 -0.55 8.37 9.06 3coaC1 LEU 181 HA 0.43 0.10 0.78 -0.75 4.35 4.91 3coaC1 LEU 181 HB2 0.10 0.01 -0.06 -0.04 1.64 1.66 3coaC1 LEU 181 HB3 0.13 -0.06 -0.02 -0.04 1.64 1.65 3coaC1 LEU 181 HG 0.04 -0.01 -0.45 -0.04 1.64 1.18 3coaC1 LEU 181 HD13 -0.08 0.07 -0.37 -0.04 0.93 0.51 3coaC1 LEU 181 HD23 0.12 0.00 0.04 -0.04 0.89 1.01 3coaC1 THR 182 H 0.19 0.08 0.17 -0.55 8.28 8.17 3coaC1 THR 182 HA 0.06 0.50 0.74 -0.75 4.39 4.94 3coaC1 THR 182 HB -0.12 -0.10 0.16 -0.04 4.32 4.22 3coaC1 THR 182 HG23 -0.57 0.10 -0.00 -0.04 1.22 0.70 3coaC1 LEU 183 H 0.09 0.24 0.15 -0.55 8.37 8.29 3coaC1 LEU 183 HA -0.24 0.14 0.37 -0.75 4.35 3.87 3coaC1 LEU 183 HB2 0.04 0.09 0.11 -0.04 1.64 1.83 3coaC1 LEU 183 HB3 -0.11 -0.04 0.14 -0.04 1.64 1.59 3coaC1 LEU 183 HG -0.97 -0.02 -0.21 -0.04 1.64 0.40 3coaC1 LEU 183 HD13 -0.43 0.01 -0.02 -0.04 0.93 0.45 3coaC1 LEU 183 HD23 -0.02 0.02 -0.01 -0.04 0.89 0.83 3coaC1 SER 184 H -0.13 0.11 -0.10 -0.55 8.46 7.80 3coaC1 SER 184 HA -0.09 0.10 0.40 -0.75 4.49 4.14 3coaC1 SER 184 HB2 -0.02 0.03 0.10 -0.04 3.95 4.02 3coaC1 SER 184 HB3 -0.02 -0.01 0.04 -0.04 3.93 3.90 3coaC1 GLN 185 H -0.01 0.08 -0.35 -0.55 8.47 7.64 3coaC1 GLN 185 HA 0.10 0.09 0.46 -0.75 4.36 4.26 3coaC1 GLN 185 HB2 0.10 0.04 0.11 -0.04 2.15 2.36 3coaC1 GLN 185 HB3 0.13 0.09 0.03 -0.04 2.02 2.23 3coaC1 GLN 185 HG2 0.10 0.06 0.03 -0.04 2.40 2.55 3coaC1 GLN 185 HG3 0.06 -0.10 0.04 -0.04 2.39 2.35 3coaC1 GLN 185 HE21 0.22 0.05 0.05 -0.04 6.97 7.25 3coaC1 GLN 185 HE22 0.13 0.02 0.03 -0.04 7.69 7.82 3coaC1 ILE 186 H -0.05 0.36 -0.31 -0.55 8.25 7.70 3coaC1 ILE 186 HA 0.08 0.08 0.40 -0.75 4.18 3.98 3coaC1 ILE 186 HB -0.21 0.09 0.11 -0.04 1.89 1.84 3coaC1 ILE 186 HG12 -0.09 -0.00 -0.10 -0.04 1.49 1.25 3coaC1 ILE 186 HG13 -0.02 0.14 -0.12 -0.04 1.21 1.17 3coaC1 ILE 186 HG23 -0.08 -0.01 -0.10 -0.04 0.93 0.70 3coaC1 ILE 186 HD13 -0.22 -0.01 -0.12 -0.04 0.88 0.50 3coaC1 TYR 187 H -0.08 0.46 -0.12 -0.55 8.29 8.00 3coaC1 TYR 187 HA 0.41 0.00 0.37 -0.75 4.56 4.59 3coaC1 TYR 187 HB2 0.09 0.13 0.18 -0.04 3.06 3.41 3coaC1 TYR 187 HB3 0.18 -0.00 0.01 -0.04 2.98 3.12 3coaC1 TYR 187 HD2 0.05 -0.02 -0.00 -0.04 7.15 7.13 3coaC1 TYR 187 HE2 -0.15 -0.01 -0.00 -0.04 6.85 6.65 3coaC1 GLU 188 H 0.25 0.56 -0.10 -0.55 8.60 8.76 3coaC1 GLU 188 HA 0.18 -0.01 0.35 -0.75 4.29 4.05 3coaC1 GLU 188 HB2 0.16 0.07 0.16 -0.04 2.09 2.44 3coaC1 GLU 188 HB3 0.13 -0.01 -0.01 -0.04 1.99 2.06 3coaC1 GLU 188 HG2 0.11 -0.02 0.03 -0.04 2.34 2.42 3coaC1 GLU 188 HG3 0.15 0.08 0.08 -0.04 2.34 2.60 3coaC1 TRP 189 H 0.35 0.48 -0.39 -0.55 7.97 7.86 3coaC1 TRP 189 HA 0.03 0.03 0.43 -0.75 4.62 4.36 3coaC1 TRP 189 HB2 0.03 0.06 0.10 -0.04 3.23 3.38 3coaC1 TRP 189 HB3 0.01 0.08 0.11 -0.04 3.23 3.39 3coaC1 TRP 189 HD1 0.03 0.00 -0.01 -0.04 7.22 7.20 3coaC1 TRP 189 HE1 0.02 0.04 -0.05 -0.04 10.20 10.17 3coaC1 TRP 189 HE3 -0.06 0.05 -0.36 -0.04 7.59 7.17 3coaC1 TRP 189 HZ2 0.02 0.03 -0.15 -0.04 7.44 7.30 3coaC1 TRP 189 HZ3 -0.07 -0.09 -0.12 -0.04 7.13 6.81 3coaC1 TRP 189 HH2 0.01 -0.03 -0.09 -0.04 7.19 7.03 3coaC1 MET 190 H 0.28 0.51 -0.13 -0.55 8.47 8.59 3coaC1 MET 190 HA -0.14 -0.01 0.41 -0.75 4.52 4.02 3coaC1 MET 190 HB2 -0.27 0.13 0.16 -0.04 2.15 2.13 3coaC1 MET 190 HB3 -0.95 -0.09 -0.03 -0.04 2.03 0.92 3coaC1 MET 190 HG2 0.24 0.20 0.06 -0.04 2.63 3.09 3coaC1 MET 190 HG3 0.14 -0.07 -0.03 -0.04 2.56 2.56 3coaC1 MET 190 HE3 0.35 -0.00 -0.21 -0.04 2.10 2.20 3coaC1 VAL 191 H 0.03 0.49 -0.08 -0.55 8.24 8.13 3coaC1 VAL 191 HA -0.05 0.04 0.08 -0.75 4.13 3.45 3coaC1 VAL 191 HB 0.10 0.04 0.04 -0.04 2.12 2.26 3coaC1 VAL 191 HG13 0.05 0.01 -0.08 -0.04 0.97 0.91 3coaC1 VAL 191 HG23 0.25 0.02 -0.05 -0.04 0.95 1.12 3coaC1 LYS 192 H -0.12 0.35 -0.39 -0.55 8.42 7.71 3coaC1 LYS 192 HA -0.09 0.09 0.64 -0.75 4.32 4.21 3coaC1 SER 193 H -0.54 0.49 -0.11 -0.55 8.46 7.75 3coaC1 SER 193 HA -0.37 0.19 0.89 -0.75 4.49 4.45 3coaC1 SER 193 HB2 -2.18 0.02 0.02 -0.04 3.95 1.77 3coaC1 SER 193 HB3 -0.95 -0.09 0.04 -0.04 3.93 2.89 3coaC1 VAL 194 H -0.28 0.69 0.06 -0.55 8.24 8.16 3coaC1 VAL 194 HA -0.05 0.25 1.02 -0.75 4.13 4.59 3coaC1 VAL 194 HB 0.25 -0.01 0.15 -0.04 2.12 2.46 3coaC1 VAL 194 HG13 0.27 -0.06 -0.02 -0.04 0.97 1.12 3coaC1 VAL 194 HG23 -0.10 0.01 -0.08 -0.04 0.95 0.74 3coaC1 PRO 195 HA -0.03 0.09 0.33 -0.51 4.44 4.32 3coaC1 PRO 195 HB2 0.03 -0.01 0.10 -0.04 2.28 2.36 3coaC1 PRO 195 HB3 -0.00 0.04 0.07 -0.04 2.02 2.08 3coaC1 PRO 195 HG2 0.01 0.03 0.10 -0.04 2.03 2.13 3coaC1 PRO 195 HG3 -0.02 0.08 0.08 -0.04 2.03 2.13 3coaC1 PRO 195 HD2 0.05 0.06 0.23 -0.04 3.68 3.98 3coaC1 PRO 195 HD3 -0.03 0.41 0.30 -0.04 3.65 4.29 3coaC1 TYR 196 H 0.10 0.12 -0.17 -0.55 8.29 7.79 3coaC1 TYR 196 HA -0.15 0.08 0.37 -0.75 4.56 4.11 3coaC1 TYR 196 HB2 -0.12 0.13 0.08 -0.04 3.06 3.11 3coaC1 TYR 196 HB3 -0.46 -0.06 -0.01 -0.04 2.98 2.40 3coaC1 TYR 196 HD2 -1.02 0.02 -0.10 -0.04 7.15 6.01 3coaC1 TYR 196 HE2 -0.08 -0.01 -0.04 -0.04 6.85 6.67 3coaC1 PHE 197 H -0.06 0.32 -0.27 -0.55 8.34 7.78 3coaC1 PHE 197 HA -0.42 0.09 0.58 -0.75 4.62 4.12 3coaC1 PHE 197 HB2 -0.40 0.26 -0.18 -0.04 3.15 2.79 3coaC1 PHE 197 HB3 -0.71 -0.06 -0.09 -0.04 3.06 2.16 3coaC1 PHE 197 HD2 -0.84 0.06 -0.05 -0.04 7.28 6.41 3coaC1 PHE 197 HE2 -0.41 -0.02 -0.06 -0.04 7.38 6.84 3coaC1 PHE 197 HZ -1.13 -0.04 -0.08 -0.04 7.32 6.03 3coaC1 LYS 198 H -0.08 0.38 -0.32 -0.55 8.42 7.84 3coaC1 LYS 198 HA -0.03 0.33 0.41 -0.75 4.32 4.27 3coaC1 ASP 199 H -0.10 0.22 -0.30 -0.55 8.40 7.68 3coaC1 ASP 199 HA -0.01 0.17 0.87 -0.75 4.63 4.91 3coaC1 ASP 199 HB2 -0.03 -0.04 0.16 -0.04 2.71 2.76 3coaC1 ASP 199 HB3 -0.04 0.02 0.00 -0.04 2.70 2.64 3coaC1 LYS 200 H 0.01 0.65 -0.43 -0.55 8.42 8.09 3coaC1 LYS 200 HA 0.09 0.11 0.83 -0.75 4.32 4.59 3coaC1 LYS 200 HB2 0.05 0.03 0.08 -0.04 1.87 1.99 3coaC1 LYS 200 HB3 0.25 -0.00 0.06 -0.04 1.79 2.06 3coaC1 LYS 200 HG2 -0.07 0.03 -0.15 -0.04 1.46 1.23 3coaC1 LYS 200 HG3 -0.21 -0.06 -0.34 -0.04 1.46 0.80 3coaC1 LYS 200 HD2 -0.84 0.04 -0.05 -0.04 1.69 0.80 3coaC1 LYS 200 HD3 -0.16 -0.05 -0.01 -0.04 1.68 1.42 3coaC1 LYS 200 HE2 -0.77 -0.06 -0.02 -0.04 2.99 2.10 3coaC1 LYS 200 HE3 -0.20 -0.04 -0.02 -0.04 2.99 2.69 3coaC1 GLY 201 H 0.11 0.16 -0.18 -0.55 8.43 7.98 3coaC1 GLY 201 HA2 0.38 0.14 0.65 -0.51 4.01 4.67 3coaC1 GLY 201 HA3 0.16 0.07 0.26 -0.51 4.01 3.99 3coaC1 ASP 202 H 0.07 0.06 -0.13 -0.55 8.40 7.86 3coaC1 ASP 202 HA 0.01 0.14 0.44 -0.75 4.63 4.46 3coaC1 ASP 202 HB2 0.00 -0.08 0.10 -0.04 2.71 2.70 3coaC1 ASP 202 HB3 0.02 0.11 0.08 -0.04 2.70 2.86 3coaC1 SER 203 H -0.02 0.19 0.16 -0.55 8.46 8.24 3coaC1 SER 203 HA -0.10 0.10 0.39 -0.75 4.49 4.13 3coaC1 SER 203 HB2 -0.04 0.05 0.15 -0.04 3.95 4.07 3coaC1 SER 203 HB3 -0.03 -0.01 0.12 -0.04 3.93 3.97 3coaC1 ASN 204 H -0.01 0.07 -0.19 -0.55 8.53 7.85 3coaC1 ASN 204 HA -0.02 0.10 0.36 -0.75 4.76 4.45 3coaC1 SER 205 H 0.01 0.26 -0.47 -0.55 8.46 7.71 3coaC1 SER 205 HA 0.04 0.20 0.92 -0.75 4.49 4.90 3coaC1 SER 205 HB2 0.10 0.01 0.12 -0.04 3.95 4.14 3coaC1 SER 205 HB3 0.05 0.05 -0.09 -0.04 3.93 3.89 3coaC1 SER 206 H -0.06 0.31 -0.01 -0.55 8.46 8.15 3coaC1 SER 206 HA -0.17 0.17 0.71 -0.75 4.49 4.45 3coaC1 SER 206 HB2 -0.88 -0.11 0.09 -0.04 3.95 3.01 3coaC1 SER 206 HB3 -0.03 0.15 -0.15 -0.04 3.93 3.86 3coaC1 ALA 207 H -0.15 0.22 -0.17 -0.55 8.40 7.76 3coaC1 ALA 207 HA -0.28 0.04 0.33 -0.75 4.34 3.68 3coaC1 ALA 207 HB3 -0.09 0.03 0.05 -0.04 1.41 1.35 3coaC1 GLY 208 H -0.03 0.18 -0.19 -0.55 8.43 7.84 3coaC1 GLY 208 HA2 -0.01 0.06 0.35 -0.51 4.01 3.90 3coaC1 GLY 208 HA3 0.09 0.09 0.28 -0.51 4.01 3.95 3coaC1 TRP 209 H 0.19 0.22 -0.13 -0.55 7.97 7.71 3coaC1 TRP 209 HA -0.06 0.06 0.47 -0.75 4.62 4.34 3coaC1 TRP 209 HB2 0.11 -0.03 0.03 -0.04 3.23 3.30 3coaC1 TRP 209 HB3 0.36 0.02 0.07 -0.04 3.23 3.63 3coaC1 TRP 209 HD1 0.18 0.05 0.11 -0.04 7.22 7.52 3coaC1 TRP 209 HE1 0.07 0.57 0.13 -0.04 10.20 10.93 3coaC1 TRP 209 HE3 -0.22 -0.09 -0.34 -0.04 7.59 6.89 3coaC1 TRP 209 HZ2 -0.05 0.06 -0.00 -0.04 7.44 7.41 3coaC1 TRP 209 HZ3 0.01 -0.04 -0.04 -0.04 7.13 7.02 3coaC1 TRP 209 HH2 -0.05 0.03 0.05 -0.04 7.19 7.18 3coaC1 LYS 210 H -0.94 0.60 -0.08 -0.55 8.42 7.45 3coaC1 LYS 210 HA -0.44 0.00 0.45 -0.75 4.32 3.58 3coaC1 LYS 210 HB2 -0.75 0.15 0.12 -0.04 1.87 1.35 3coaC1 LYS 210 HB3 -0.74 -0.07 0.01 -0.04 1.79 0.95 3coaC1 LYS 210 HG2 -2.33 -0.07 0.04 -0.04 1.46 -0.94 3coaC1 LYS 210 HG3 -2.69 0.07 0.09 -0.04 1.46 -1.11 3coaC1 LYS 210 HD2 -0.88 -0.01 -0.14 -0.04 1.69 0.62 3coaC1 LYS 210 HD3 -1.07 -0.05 -0.04 -0.04 1.68 0.48 3coaC1 LYS 210 HE2 -1.19 -0.07 0.00 -0.04 2.99 1.69 3coaC1 LYS 210 HE3 -0.83 0.08 0.01 -0.04 2.99 2.21 3coaC1 ASN 211 H -0.24 0.57 -0.16 -0.55 8.53 8.15 3coaC1 ASN 211 HA -0.10 -0.02 0.38 -0.75 4.76 4.27 3coaC1 ASN 211 HB2 -0.11 0.02 0.13 -0.04 2.88 2.88 3coaC1 ASN 211 HB3 -0.09 0.20 0.19 -0.04 2.79 3.04 3coaC1 ASN 211 HD21 -0.09 -0.02 -0.06 -0.04 7.03 6.82 3coaC1 ASN 211 HD22 -0.07 0.05 -0.02 -0.04 7.74 7.67 3coaC1 SER 212 H -0.14 0.39 -0.24 -0.55 8.46 7.93 3coaC1 SER 212 HA -0.10 0.02 0.46 -0.75 4.49 4.12 3coaC1 SER 212 HB2 -0.54 0.13 0.17 -0.04 3.95 3.67 3coaC1 SER 212 HB3 -0.80 -0.10 0.00 -0.04 3.93 2.99 3coaC1 ILE 213 H -0.13 0.49 -0.20 -0.55 8.25 7.85 3coaC1 ILE 213 HA -0.16 -0.02 0.46 -0.75 4.18 3.71 3coaC1 ILE 213 HB 0.11 0.16 0.23 -0.04 1.89 2.35 3coaC1 ILE 213 HG12 0.19 0.22 0.03 -0.04 1.49 1.88 3coaC1 ILE 213 HG13 0.40 -0.02 -0.05 -0.04 1.21 1.50 3coaC1 ILE 213 HG23 -0.16 -0.02 -0.16 -0.04 0.93 0.55 3coaC1 ILE 213 HD13 0.00 -0.03 -0.05 -0.04 0.88 0.77 3coaC1 ARG 214 H -0.08 0.61 0.00 -0.55 8.46 8.44 3coaC1 ARG 214 HA -0.27 -0.01 0.36 -0.75 4.34 3.66 3coaC1 ARG 214 HB2 -0.05 0.13 0.15 -0.04 1.90 2.08 3coaC1 ARG 214 HB3 -0.05 -0.03 0.03 -0.04 1.80 1.70 3coaC1 ARG 214 HG2 -0.07 -0.07 0.02 -0.04 1.67 1.51 3coaC1 ARG 214 HG3 0.02 0.15 0.04 -0.04 1.67 1.84 3coaC1 ARG 214 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 3coaC1 ARG 214 HD3 0.06 -0.04 -0.03 -0.04 3.22 3.16 3coaC1 HIS 215 H -0.01 0.55 -0.22 -0.55 8.41 8.19 3coaC1 HIS 215 HA -0.10 0.00 0.36 -0.75 4.63 4.14 3coaC1 HIS 215 HB2 -0.08 0.04 0.10 -0.04 3.26 3.28 3coaC1 HIS 215 HB3 -0.11 0.07 0.22 -0.04 3.20 3.33 3coaC1 HIS 215 HD2 -0.00 -0.02 -0.05 -0.04 6.97 6.85 3coaC1 HIS 215 HE1 -0.01 0.01 -0.02 -0.04 7.75 7.69 3coaC1 ASN 216 H -0.09 0.63 -0.11 -0.55 8.53 8.41 3coaC1 ASN 216 HA -0.42 -0.03 0.48 -0.75 4.76 4.04 3coaC1 ASN 216 HB2 -0.08 0.17 0.19 -0.04 2.88 3.11 3coaC1 ASN 216 HB3 0.13 -0.05 -0.06 -0.04 2.79 2.77 3coaC1 ASN 216 HD21 0.27 -0.12 0.03 -0.04 7.03 7.17 3coaC1 ASN 216 HD22 0.03 0.67 0.14 -0.04 7.74 8.54 3coaC1 LEU 217 H -0.40 0.64 -0.11 -0.55 8.37 7.95 3coaC1 LEU 217 HA -0.61 -0.02 0.31 -0.75 4.35 3.28 3coaC1 LEU 217 HB2 -0.86 0.08 0.14 -0.04 1.64 0.96 3coaC1 LEU 217 HB3 -2.21 -0.03 -0.08 -0.04 1.64 -0.72 3coaC1 LEU 217 HG -0.80 0.07 -0.01 -0.04 1.64 0.86 3coaC1 LEU 217 HD13 -1.50 -0.03 -0.10 -0.04 0.93 -0.75 3coaC1 LEU 217 HD23 -1.15 -0.01 -0.07 -0.04 0.89 -0.38 3coaC1 SER 218 H -0.25 0.47 -0.18 -0.55 8.46 7.95 3coaC1 SER 218 HA 0.13 0.06 0.43 -0.75 4.49 4.36 3coaC1 SER 218 HB2 -0.06 0.04 0.11 -0.04 3.95 3.99 3coaC1 SER 218 HB3 0.03 -0.04 -0.03 -0.04 3.93 3.84 3coaC1 LEU 219 H -0.31 0.55 -0.02 -0.55 8.37 8.05 3coaC1 LEU 219 HA -0.12 0.02 0.44 -0.75 4.35 3.94 3coaC1 LEU 219 HB2 -0.52 0.02 0.15 -0.04 1.64 1.24 3coaC1 LEU 219 HB3 -0.85 -0.02 0.15 -0.04 1.64 0.87 3coaC1 LEU 219 HG -0.17 -0.04 -0.13 -0.04 1.64 1.26 3coaC1 LEU 219 HD13 -0.06 -0.01 0.04 -0.04 0.93 0.86 3coaC1 LEU 219 HD23 -0.21 -0.03 -0.02 -0.04 0.89 0.58 3coaC1 HIS 220 H -0.22 0.54 -0.01 -0.55 8.41 8.18 3coaC1 HIS 220 HA 0.00 0.09 0.81 -0.75 4.63 4.78 3coaC1 HIS 220 HB2 0.07 0.06 0.11 -0.04 3.26 3.47 3coaC1 HIS 220 HB3 -0.08 -0.13 0.09 -0.04 3.20 3.04 3coaC1 HIS 220 HD2 0.28 -0.03 0.03 -0.04 6.97 7.21 3coaC1 HIS 220 HE1 0.03 0.01 -0.02 -0.04 7.75 7.72 3coaC1 SER 221 H 0.07 0.12 0.23 -0.55 8.46 8.34 3coaC1 SER 221 HA 0.07 0.23 0.43 -0.75 4.49 4.47 3coaC1 SER 221 HB2 0.02 0.01 0.12 -0.04 3.95 4.07 3coaC1 SER 221 HB3 0.03 0.03 0.15 -0.04 3.93 4.11 3coaC1 LYS 222 H -0.11 -0.05 -0.43 -0.55 8.42 7.27 3coaC1 LYS 222 HA -0.17 0.08 0.45 -0.75 4.32 3.92 3coaC1 LYS 222 HB2 -0.29 -0.04 0.06 -0.04 1.87 1.56 3coaC1 LYS 222 HB3 -0.77 -0.01 -0.01 -0.04 1.79 0.96 3coaC1 LYS 222 HG2 -0.78 0.02 -0.14 -0.04 1.46 0.52 3coaC1 LYS 222 HG3 -0.28 0.04 0.09 -0.04 1.46 1.27 3coaC1 LYS 222 HD2 -0.25 -0.02 -0.02 -0.04 1.69 1.36 3coaC1 LYS 222 HD3 -0.51 -0.04 -0.08 -0.04 1.68 1.01 3coaC1 LYS 222 HE2 -0.13 0.01 -0.06 -0.04 2.99 2.78 3coaC1 LYS 222 HE3 -0.12 0.04 -0.02 -0.04 2.99 2.84 3coaC1 PHE 223 H -0.03 0.47 -0.28 -0.55 8.34 7.95 3coaC1 PHE 223 HA 0.13 0.22 1.05 -0.75 4.62 5.27 3coaC1 PHE 223 HB2 0.11 0.31 0.13 -0.04 3.15 3.66 3coaC1 PHE 223 HB3 0.23 -0.06 0.02 -0.04 3.06 3.21 3coaC1 PHE 223 HD2 0.04 0.20 -0.11 -0.04 7.28 7.37 3coaC1 PHE 223 HE2 0.07 -0.06 -0.17 -0.04 7.38 7.19 3coaC1 PHE 223 HZ 0.01 0.03 -0.00 -0.04 7.32 7.32 3coaC1 ILE 224 H 0.33 0.59 0.30 -0.55 8.25 8.92 3coaC1 ILE 224 HA 0.21 0.24 0.98 -0.75 4.18 4.85 3coaC1 ILE 224 HB 0.05 -0.01 0.06 -0.04 1.89 1.94 3coaC1 ILE 224 HG12 0.10 0.05 -0.24 -0.04 1.49 1.36 3coaC1 ILE 224 HG13 0.06 -0.07 -0.28 -0.04 1.21 0.88 3coaC1 ILE 224 HG23 0.07 0.01 -0.20 -0.04 0.93 0.77 3coaC1 ILE 224 HD13 0.02 -0.00 -0.11 -0.04 0.88 0.74 3coaC1 ARG 225 H -0.06 0.17 0.16 -0.55 8.46 8.19 3coaC1 ARG 225 HA -0.77 0.24 0.87 -0.75 4.34 3.93 3coaC1 ARG 225 HB2 -0.72 0.05 0.02 -0.04 1.90 1.20 3coaC1 ARG 225 HB3 -0.32 -0.02 0.08 -0.04 1.80 1.50 3coaC1 ARG 225 HG2 -0.57 -0.04 -0.15 -0.04 1.67 0.87 3coaC1 ARG 225 HG3 -1.72 0.00 -0.04 -0.04 1.67 -0.13 3coaC1 ARG 225 HD2 -0.33 -0.08 -0.04 -0.04 3.22 2.73 3coaC1 ARG 225 HD3 -0.38 0.05 -0.05 -0.04 3.22 2.79 3coaC1 VAL 226 H -0.28 0.63 0.32 -0.55 8.24 8.36 3coaC1 VAL 226 HA -0.07 0.15 0.98 -0.75 4.13 4.44 3coaC1 VAL 226 HB 0.12 -0.05 0.06 -0.04 2.12 2.21 3coaC1 VAL 226 HG13 0.06 0.05 -0.11 -0.04 0.97 0.93 3coaC1 VAL 226 HG23 -0.01 0.02 -0.23 -0.04 0.95 0.69 3coaC1 GLN 227 H -0.05 0.15 0.11 -0.55 8.47 8.13 3coaC1 GLN 227 HA -0.10 -0.04 0.38 -0.75 4.36 3.85 3coaC1 GLN 227 HB2 -0.05 -0.01 0.11 -0.04 2.15 2.16 3coaC1 GLN 227 HB3 -0.02 -0.01 0.12 -0.04 2.02 2.07 3coaC1 GLN 227 HG2 -0.03 -0.04 -0.03 -0.04 2.40 2.26 3coaC1 GLN 227 HG3 -0.02 0.13 -0.30 -0.04 2.39 2.15 3coaC1 GLN 227 HE21 -0.07 -0.05 0.01 -0.04 6.97 6.82 3coaC1 GLN 227 HE22 -0.06 0.70 0.06 -0.04 7.69 8.35 3coaC1 ASN 228 H -0.13 0.08 0.09 -0.55 8.53 8.02 3coaC1 ASN 228 HA -0.02 0.11 0.57 -0.75 4.76 4.67 3coaC1 ASN 228 HB2 -0.43 0.10 -0.16 -0.04 2.88 2.35 3coaC1 ASN 228 HB3 -0.23 0.10 -0.25 -0.04 2.79 2.36 3coaC1 ASN 228 HD21 -1.28 -0.13 -0.04 -0.04 7.03 5.54 3coaC1 ASN 228 HD22 -1.08 0.44 -0.06 -0.04 7.74 7.00 3coaC1 GLU 229 H 0.05 0.12 0.12 -0.55 8.60 8.34 3coaC1 GLU 229 HA 0.02 0.06 0.57 -0.75 4.29 4.19 3coaC1 GLU 229 HB2 0.06 -0.01 0.03 -0.04 2.09 2.13 3coaC1 GLU 229 HB3 0.14 0.03 0.09 -0.04 1.99 2.20 3coaC1 GLU 229 HG2 0.05 0.00 0.16 -0.04 2.34 2.51 3coaC1 GLU 229 HG3 0.09 -0.01 -0.02 -0.04 2.34 2.37 3coaC1 GLY 230 H -0.01 0.10 0.13 -0.55 8.43 8.11 3coaC1 GLY 230 HA2 -0.01 -0.06 0.41 -0.51 4.01 3.84 3coaC1 GLY 230 HA3 -0.02 0.21 0.66 -0.51 4.01 4.35 3coaC1 THR 231 H -0.02 0.09 0.15 -0.55 8.28 7.95 3coaC1 THR 231 HA -0.03 0.02 0.42 -0.75 4.39 4.05 3coaC1 THR 231 HB -0.02 0.03 0.08 -0.04 4.32 4.37 3coaC1 THR 231 HG23 -0.02 0.01 0.02 -0.04 1.22 1.19 3coaC1 GLY 232 H -0.04 0.12 0.16 -0.55 8.43 8.12 3coaC1 GLY 232 HA2 -0.04 -0.01 0.34 -0.51 4.01 3.78 3coaC1 GLY 232 HA3 -0.04 0.05 0.33 -0.51 4.01 3.84 3coaC1 LYS 233 H -0.08 0.32 -0.63 -0.55 8.42 7.48 3coaC1 LYS 233 HA -0.12 0.01 0.64 -0.75 4.32 4.09 3coaC1 LYS 233 HB2 -0.16 0.14 -0.12 -0.04 1.87 1.69 3coaC1 LYS 233 HB3 -0.27 -0.01 -0.01 -0.04 1.79 1.45 3coaC1 LYS 233 HG2 -0.11 -0.08 -0.03 -0.04 1.46 1.20 3coaC1 LYS 233 HG3 -0.08 0.10 -0.13 -0.04 1.46 1.30 3coaC1 LYS 233 HD2 -0.08 0.40 0.08 -0.04 1.69 2.05 3coaC1 LYS 233 HD3 -0.13 -0.09 0.01 -0.04 1.68 1.43 3coaC1 LYS 233 HE2 -0.01 -0.04 0.01 -0.04 2.99 2.91 3coaC1 LYS 233 HE3 -0.04 -0.06 -0.01 -0.04 2.99 2.85 3coaC1 SER 234 H -0.18 0.03 0.17 -0.55 8.46 7.93 3coaC1 SER 234 HA -0.14 0.14 0.54 -0.75 4.49 4.27 3coaC1 SER 234 HB2 -0.07 -0.07 0.18 -0.04 3.95 3.95 3coaC1 SER 234 HB3 -0.08 0.05 0.12 -0.04 3.93 3.98 3coaC1 SER 235 H -0.20 0.04 0.13 -0.55 8.46 7.89 3coaC1 SER 235 HA -0.34 0.13 0.33 -0.75 4.49 3.86 3coaC1 SER 235 HB2 -0.72 -0.06 -0.03 -0.04 3.95 3.10 3coaC1 SER 235 HB3 -0.58 0.08 0.03 -0.04 3.93 3.43 3coaC1 TRP 236 H -0.13 0.69 0.29 -0.55 7.97 8.27 3coaC1 TRP 236 HA -0.08 0.05 0.56 -0.75 4.62 4.39 3coaC1 TRP 236 HB2 -0.13 0.03 0.11 -0.04 3.23 3.20 3coaC1 TRP 236 HB3 -0.06 0.04 -0.10 -0.04 3.23 3.07 3coaC1 TRP 236 HD1 -0.07 0.12 -0.13 -0.04 7.22 7.10 3coaC1 TRP 236 HE1 -0.03 -0.06 0.00 -0.04 10.20 10.06 3coaC1 TRP 236 HE3 -0.00 -0.05 -0.34 -0.04 7.59 7.16 3coaC1 TRP 236 HZ2 -0.01 -0.01 -0.02 -0.04 7.44 7.36 3coaC1 TRP 236 HZ3 0.01 -0.07 -0.05 -0.04 7.13 6.97 3coaC1 TRP 236 HH2 0.00 -0.02 -0.02 -0.04 7.19 7.12 3coaC1 TRP 237 H 0.39 0.67 0.29 -0.55 7.97 8.77 3coaC1 TRP 237 HA 0.08 0.30 1.06 -0.75 4.62 5.31 3coaC1 TRP 237 HB2 -0.01 0.04 0.11 -0.04 3.23 3.32 3coaC1 TRP 237 HB3 -0.03 0.03 -0.03 -0.04 3.23 3.16 3coaC1 TRP 237 HD1 -0.08 -0.06 -0.15 -0.04 7.22 6.89 3coaC1 TRP 237 HE1 -0.10 -0.12 -0.06 -0.04 10.20 9.88 3coaC1 TRP 237 HE3 0.05 0.10 -0.24 -0.04 7.59 7.47 3coaC1 TRP 237 HZ2 -0.05 -0.06 -0.07 -0.04 7.44 7.22 3coaC1 TRP 237 HZ3 0.05 0.20 -0.30 -0.04 7.13 7.04 3coaC1 TRP 237 HH2 -0.02 0.02 -0.17 -0.04 7.19 6.98 3coaC1 MET 238 H 0.30 0.60 0.33 -0.55 8.47 9.15 3coaC1 MET 238 HA 0.16 0.11 0.76 -0.75 4.52 4.80 3coaC1 MET 238 HB2 0.05 0.11 0.23 -0.04 2.15 2.50 3coaC1 MET 238 HB3 0.06 -0.00 -0.04 -0.04 2.03 2.00 3coaC1 MET 238 HG2 0.08 -0.01 -0.13 -0.04 2.63 2.53 3coaC1 MET 238 HG3 0.06 0.07 -0.21 -0.04 2.56 2.43 3coaC1 MET 238 HE3 -0.04 0.07 0.01 -0.04 2.10 2.10 3coaC1 LEU 239 H 0.09 0.21 0.15 -0.55 8.37 8.27 3coaC1 LEU 239 HA 0.13 0.18 0.77 -0.75 4.35 4.68 3coaC1 LEU 239 HB2 0.03 0.00 0.12 -0.04 1.64 1.76 3coaC1 LEU 239 HB3 0.01 0.06 -0.05 -0.04 1.64 1.61 3coaC1 LEU 239 HG 0.02 -0.02 0.00 -0.04 1.64 1.61 3coaC1 LEU 239 HD13 0.10 -0.00 -0.04 -0.04 0.93 0.95 3coaC1 LEU 239 HD23 0.09 -0.02 -0.05 -0.04 0.89 0.87 3coaC1 ASN 240 H 0.00 0.80 0.32 -0.55 8.53 9.11 3coaC1 ASN 240 HA 0.03 0.07 0.46 -0.75 4.76 4.56 3coaC1 ASN 240 HB2 0.03 0.04 -0.19 -0.04 2.88 2.73 3coaC1 ASN 240 HB3 -0.03 -0.05 0.18 -0.04 2.79 2.84 3coaC1 ASN 240 HD21 -0.00 -0.10 -0.06 -0.04 7.03 6.83 3coaC1 ASN 240 HD22 -0.02 0.07 -0.05 -0.04 7.74 7.70 3coaC1 PRO 241 HA -0.01 0.12 0.31 -0.51 4.44 4.35 3coaC1 PRO 241 HB2 -0.01 -0.01 0.07 -0.04 2.28 2.29 3coaC1 PRO 241 HB3 -0.01 0.06 0.05 -0.04 2.02 2.08 3coaC1 PRO 241 HG2 -0.00 -0.01 0.06 -0.04 2.03 2.04 3coaC1 PRO 241 HG3 -0.00 0.02 0.06 -0.04 2.03 2.07 3coaC1 PRO 241 HD2 0.01 0.04 0.19 -0.04 3.68 3.87 3coaC1 PRO 241 HD3 0.01 0.31 0.23 -0.04 3.65 4.15