============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 33 1.000 28.060 143.506 77.828 -99.200 -91.000 TYR 48 0.840 -3.273 136.790 72.058 -99.200 -91.000 PHE 52 1.000 0.765 138.499 63.861 -99.200 -91.000 HIS 56 0.900 -2.217 140.644 61.093 -99.200 -91.000 PHE 62 1.000 11.006 134.628 70.015 -99.200 -91.000 PHE 65 1.000 6.192 140.341 70.321 -99.200 -91.000 TYR 66 0.840 13.950 140.355 69.642 -99.200 -91.000 TYR 77 0.840 16.948 157.126 76.530 -99.200 -91.000 TYR 91 0.840 20.431 165.698 67.533 -99.200 -91.000 HIS 92 0.900 19.935 160.218 61.269 -99.200 -91.000 TYR 94 0.840 15.562 159.432 58.441 -99.200 -91.000 PHE 95 1.000 11.760 157.262 64.888 -99.200 -91.000 PHE 149 1.000 19.967 150.659 67.621 -99.200 -91.000 PHE 157 1.000 24.792 132.512 63.399 -99.200 -91.000 HIS 177 0.900 24.117 138.708 72.783 -99.200 -91.000 TYR 197 0.840 23.434 137.418 80.317 -99.200 -91.000 TYR 202 0.840 27.755 153.468 75.093 -99.200 -91.000 HIS 204 0.900 31.668 158.012 76.685 -99.200 -91.000 PHE 215 1.000 18.410 152.620 72.335 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sczA1 ALA 172 HA -0.00 -0.04 0.18 -0.75 4.34 3.72 1sczA1 ALA 172 HB3 -0.00 -0.04 0.03 -0.04 1.41 1.36 1sczA1 ARG 173 H -0.00 0.08 0.08 -0.55 8.46 8.07 1sczA1 ARG 173 HA -0.00 -0.02 0.42 -0.75 4.34 3.98 1sczA1 ARG 173 HB2 -0.00 0.07 0.11 -0.04 1.90 2.04 1sczA1 ARG 173 HB3 -0.00 -0.04 0.11 -0.04 1.80 1.83 1sczA1 ARG 173 HG2 -0.00 -0.01 0.11 -0.04 1.67 1.73 1sczA1 ARG 173 HG3 -0.00 0.02 0.08 -0.04 1.67 1.72 1sczA1 ARG 173 HD2 -0.00 -0.01 0.06 -0.04 3.22 3.23 1sczA1 ARG 173 HD3 -0.00 -0.00 0.03 -0.04 3.22 3.21 1sczA1 SER 174 H -0.00 0.07 0.19 -0.55 8.46 8.17 1sczA1 SER 174 HA -0.00 0.18 0.43 -0.75 4.49 4.34 1sczA1 SER 174 HB2 -0.00 -0.01 0.15 -0.04 3.95 4.05 1sczA1 SER 174 HB3 -0.00 0.03 0.13 -0.04 3.93 4.05 1sczA1 GLU 175 H -0.00 0.10 -0.46 -0.55 8.60 7.68 1sczA1 GLU 175 HA -0.00 0.16 0.66 -0.75 4.29 4.35 1sczA1 GLU 175 HB2 -0.00 -0.07 -0.07 -0.04 2.09 1.91 1sczA1 GLU 175 HB3 -0.00 -0.01 -0.10 -0.04 1.99 1.84 1sczA1 GLU 175 HG2 -0.00 0.10 0.07 -0.04 2.34 2.46 1sczA1 GLU 175 HG3 -0.00 -0.04 -0.50 -0.04 2.34 1.75 1sczA1 LYS 176 H -0.00 0.24 0.06 -0.55 8.42 8.16 1sczA1 LYS 176 HA -0.00 0.15 0.89 -0.75 4.32 4.60 1sczA1 LYS 176 HB2 -0.00 0.06 -0.10 -0.04 1.87 1.79 1sczA1 LYS 176 HB3 -0.00 -0.01 0.10 -0.04 1.79 1.84 1sczA1 LYS 176 HG2 -0.00 -0.02 -0.36 -0.04 1.46 1.04 1sczA1 LYS 176 HG3 -0.00 0.02 -0.05 -0.04 1.46 1.39 1sczA1 LYS 176 HD2 -0.00 0.03 -0.05 -0.04 1.69 1.62 1sczA1 LYS 176 HD3 -0.00 -0.02 -0.05 -0.04 1.68 1.56 1sczA1 LYS 176 HE2 -0.00 -0.01 -0.09 -0.04 2.99 2.84 1sczA1 LYS 176 HE3 -0.00 0.01 -0.05 -0.04 2.99 2.90 1sczA1 ARG 177 H -0.00 0.20 0.05 -0.55 8.46 8.15 1sczA1 ARG 177 HA -0.00 0.13 0.75 -0.75 4.34 4.46 1sczA1 ARG 177 HB2 -0.00 -0.02 0.01 -0.04 1.90 1.85 1sczA1 ARG 177 HB3 -0.00 0.01 0.09 -0.04 1.80 1.86 1sczA1 ARG 177 HG2 -0.00 0.02 -0.14 -0.04 1.67 1.51 1sczA1 ARG 177 HG3 -0.00 0.01 -0.04 -0.04 1.67 1.60 1sczA1 ARG 177 HD2 -0.00 -0.01 -0.04 -0.04 3.22 3.13 1sczA1 ARG 177 HD3 -0.00 -0.01 -0.06 -0.04 3.22 3.11 1sczA1 VAL 178 H -0.00 0.22 0.11 -0.55 8.24 8.02 1sczA1 VAL 178 HA -0.00 0.23 0.99 -0.75 4.13 4.59 1sczA1 VAL 178 HB -0.00 0.06 -0.01 -0.04 2.12 2.12 1sczA1 VAL 178 HG13 -0.00 0.01 -0.21 -0.04 0.97 0.72 1sczA1 VAL 178 HG23 -0.00 -0.01 0.05 -0.04 0.95 0.95 1sczA1 PRO 179 HA -0.00 0.01 0.44 -0.51 4.44 4.37 1sczA1 PRO 179 HB2 -0.00 -0.01 -0.03 -0.04 2.28 2.20 1sczA1 PRO 179 HB3 -0.00 0.04 0.04 -0.04 2.02 2.05 1sczA1 PRO 179 HG2 -0.00 0.03 0.04 -0.04 2.03 2.06 1sczA1 PRO 179 HG3 -0.00 0.03 -0.01 -0.04 2.03 2.01 1sczA1 PRO 179 HD2 -0.00 0.08 0.18 -0.04 3.68 3.90 1sczA1 PRO 179 HD3 -0.00 0.29 0.15 -0.04 3.65 4.05 1sczA1 MET 180 H -0.00 0.10 0.17 -0.55 8.47 8.18 1sczA1 MET 180 HA -0.00 0.09 0.61 -0.75 4.52 4.46 1sczA1 MET 180 HB2 -0.00 -0.02 0.09 -0.04 2.15 2.17 1sczA1 MET 180 HB3 -0.00 -0.01 -0.06 -0.04 2.03 1.91 1sczA1 MET 180 HG2 -0.01 0.03 0.01 -0.04 2.63 2.62 1sczA1 MET 180 HG3 -0.00 0.01 0.07 -0.04 2.56 2.59 1sczA1 MET 180 HE3 -0.01 -0.01 -0.04 -0.04 2.10 2.01 1sczA1 THR 181 H -0.00 0.10 0.14 -0.55 8.28 7.97 1sczA1 THR 181 HA -0.00 0.15 0.38 -0.75 4.39 4.16 1sczA1 THR 181 HB -0.00 -0.05 0.16 -0.04 4.32 4.38 1sczA1 THR 181 HG23 -0.00 0.06 0.08 -0.04 1.22 1.32 1sczA1 ARG 182 H -0.00 0.17 0.16 -0.55 8.46 8.24 1sczA1 ARG 182 HA -0.00 0.16 0.43 -0.75 4.34 4.17 1sczA1 ARG 182 HB2 -0.00 0.02 0.02 -0.04 1.90 1.90 1sczA1 ARG 182 HB3 -0.00 0.06 0.09 -0.04 1.80 1.91 1sczA1 ARG 182 HG2 -0.00 0.04 0.09 -0.04 1.67 1.76 1sczA1 ARG 182 HG3 -0.00 -0.04 0.14 -0.04 1.67 1.73 1sczA1 ARG 182 HD2 -0.00 0.02 0.03 -0.04 3.22 3.22 1sczA1 ARG 182 HD3 -0.00 0.03 0.03 -0.04 3.22 3.24 1sczA1 LEU 183 H -0.00 0.05 -0.13 -0.55 8.37 7.74 1sczA1 LEU 183 HA -0.00 0.16 0.39 -0.75 4.35 4.14 1sczA1 LEU 183 HB2 -0.00 -0.01 0.10 -0.04 1.64 1.69 1sczA1 LEU 183 HB3 -0.00 -0.04 0.06 -0.04 1.64 1.62 1sczA1 LEU 183 HG 0.00 0.02 0.00 -0.04 1.64 1.62 1sczA1 LEU 183 HD13 0.00 0.02 -0.03 -0.04 0.93 0.88 1sczA1 LEU 183 HD23 -0.00 0.01 -0.13 -0.04 0.89 0.73 1sczA1 ARG 184 H -0.00 0.05 -0.16 -0.55 8.46 7.80 1sczA1 ARG 184 HA -0.00 0.07 0.27 -0.75 4.34 3.92 1sczA1 ARG 184 HB2 -0.00 0.01 0.09 -0.04 1.90 1.96 1sczA1 ARG 184 HB3 -0.00 0.02 -0.00 -0.04 1.80 1.77 1sczA1 ARG 184 HG2 -0.01 -0.04 0.06 -0.04 1.67 1.64 1sczA1 ARG 184 HG3 -0.01 0.04 0.05 -0.04 1.67 1.72 1sczA1 ARG 184 HD2 -0.00 -0.08 0.04 -0.04 3.22 3.14 1sczA1 ARG 184 HD3 -0.01 0.02 -0.02 -0.04 3.22 3.17 1sczA1 LYS 185 H -0.00 0.16 -0.98 -0.55 8.42 7.04 1sczA1 LYS 185 HA -0.00 0.01 0.42 -0.75 4.32 3.99 1sczA1 LYS 185 HB2 -0.00 0.08 0.18 -0.04 1.87 2.08 1sczA1 LYS 185 HB3 -0.00 -0.01 -0.02 -0.04 1.79 1.72 1sczA1 LYS 185 HG2 -0.00 0.09 -0.11 -0.04 1.46 1.39 1sczA1 LYS 185 HG3 -0.00 -0.04 -0.04 -0.04 1.46 1.33 1sczA1 LYS 185 HD2 -0.00 -0.04 0.06 -0.04 1.69 1.66 1sczA1 LYS 185 HD3 -0.00 -0.02 0.00 -0.04 1.68 1.63 1sczA1 LYS 185 HE2 -0.00 0.03 -0.07 -0.04 2.99 2.91 1sczA1 LYS 185 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.92 1sczA1 ARG 186 H -0.00 0.51 -0.08 -0.55 8.46 8.33 1sczA1 ARG 186 HA -0.00 0.09 0.69 -0.75 4.34 4.36 1sczA1 ARG 186 HB2 -0.00 0.00 0.19 -0.04 1.90 2.05 1sczA1 ARG 186 HB3 -0.00 -0.01 0.07 -0.04 1.80 1.82 1sczA1 ARG 186 HG2 -0.00 0.26 0.23 -0.04 1.67 2.11 1sczA1 ARG 186 HG3 -0.00 0.01 0.06 -0.04 1.67 1.71 1sczA1 ARG 186 HD2 -0.00 -0.02 0.04 -0.04 3.22 3.20 1sczA1 ARG 186 HD3 -0.00 -0.02 0.03 -0.04 3.22 3.19 1sczA1 VAL 187 H -0.00 0.08 -0.60 -0.55 8.24 7.17 1sczA1 VAL 187 HA -0.00 0.21 0.80 -0.75 4.13 4.38 1sczA1 VAL 187 HB -0.00 0.02 0.07 -0.04 2.12 2.17 1sczA1 VAL 187 HG13 -0.00 0.00 -0.11 -0.04 0.97 0.81 1sczA1 VAL 187 HG23 -0.00 0.07 -0.20 -0.04 0.95 0.78 1sczA1 ALA 188 H -0.01 0.31 0.09 -0.55 8.40 8.25 1sczA1 ALA 188 HA -0.01 0.09 0.60 -0.75 4.34 4.26 1sczA1 ALA 188 HB3 -0.01 0.05 0.16 -0.04 1.41 1.57 1sczA1 GLU 189 H -0.01 0.17 -0.08 -0.55 8.60 8.14 1sczA1 GLU 189 HA -0.01 0.13 0.67 -0.75 4.29 4.33 1sczA1 GLU 189 HB2 -0.00 -0.02 0.25 -0.04 2.09 2.28 1sczA1 GLU 189 HB3 -0.00 -0.02 0.22 -0.04 1.99 2.14 1sczA1 GLU 189 HG2 -0.01 -0.05 0.03 -0.04 2.34 2.27 1sczA1 GLU 189 HG3 -0.00 0.21 0.17 -0.04 2.34 2.68 1sczA1 ARG 190 H -0.01 0.11 -0.92 -0.55 8.46 7.10 1sczA1 ARG 190 HA -0.01 0.18 0.67 -0.75 4.34 4.43 1sczA1 ARG 190 HB2 -0.01 0.09 -0.06 -0.04 1.90 1.89 1sczA1 ARG 190 HB3 -0.01 0.00 -0.00 -0.04 1.80 1.75 1sczA1 ARG 190 HG2 -0.00 0.16 -0.05 -0.04 1.67 1.74 1sczA1 ARG 190 HG3 -0.00 0.40 -0.39 -0.04 1.67 1.64 1sczA1 ARG 190 HD2 -0.00 -0.07 0.02 -0.04 3.22 3.13 1sczA1 ARG 190 HD3 -0.00 -0.05 0.03 -0.04 3.22 3.16 1sczA1 LEU 191 H -0.01 0.45 0.09 -0.55 8.37 8.36 1sczA1 LEU 191 HA -0.01 0.10 0.40 -0.75 4.35 4.09 1sczA1 LEU 191 HB2 -0.01 0.03 0.13 -0.04 1.64 1.75 1sczA1 LEU 191 HB3 -0.01 0.10 0.19 -0.04 1.64 1.87 1sczA1 LEU 191 HG -0.01 0.02 -0.23 -0.04 1.64 1.37 1sczA1 LEU 191 HD13 -0.01 0.00 0.01 -0.04 0.93 0.88 1sczA1 LEU 191 HD23 -0.01 -0.03 0.20 -0.04 0.89 1.02 1sczA1 LEU 192 H -0.01 0.07 -0.41 -0.55 8.37 7.47 1sczA1 LEU 192 HA -0.01 0.12 0.48 -0.75 4.35 4.19 1sczA1 LEU 192 HB2 -0.01 0.15 0.13 -0.04 1.64 1.87 1sczA1 LEU 192 HB3 -0.01 -0.04 -0.01 -0.04 1.64 1.54 1sczA1 LEU 192 HG -0.01 0.01 -0.11 -0.04 1.64 1.49 1sczA1 LEU 192 HD13 -0.01 0.00 0.02 -0.04 0.93 0.91 1sczA1 LEU 192 HD23 -0.01 0.00 -0.02 -0.04 0.89 0.82 1sczA1 GLU 193 H -0.01 0.05 -0.39 -0.55 8.60 7.71 1sczA1 GLU 193 HA -0.01 0.09 0.39 -0.75 4.29 4.01 1sczA1 GLU 193 HB2 -0.01 0.01 -0.01 -0.04 2.09 2.04 1sczA1 GLU 193 HB3 -0.01 0.08 0.10 -0.04 1.99 2.13 1sczA1 GLU 193 HG2 -0.00 0.01 -0.01 -0.04 2.34 2.29 1sczA1 GLU 193 HG3 -0.01 0.01 -0.16 -0.04 2.34 2.14 1sczA1 ALA 194 H -0.01 0.74 -0.00 -0.55 8.40 8.58 1sczA1 ALA 194 HA -0.01 0.07 0.44 -0.75 4.34 4.08 1sczA1 ALA 194 HB3 -0.01 0.01 0.05 -0.04 1.41 1.41 1sczA1 LYS 195 H -0.02 0.47 -0.27 -0.55 8.42 8.05 1sczA1 LYS 195 HA -0.02 -0.02 0.41 -0.75 4.32 3.93 1sczA1 LYS 195 HB2 -0.02 0.13 0.22 -0.04 1.87 2.16 1sczA1 LYS 195 HB3 -0.02 0.01 0.16 -0.04 1.79 1.90 1sczA1 LYS 195 HG2 -0.03 -0.06 0.12 -0.04 1.46 1.45 1sczA1 LYS 195 HG3 -0.02 -0.05 0.03 -0.04 1.46 1.38 1sczA1 LYS 195 HD2 -0.02 -0.00 -0.07 -0.04 1.69 1.56 1sczA1 LYS 195 HD3 -0.02 0.05 -0.23 -0.04 1.68 1.43 1sczA1 LYS 195 HE2 -0.03 -0.01 0.02 -0.04 2.99 2.93 1sczA1 LYS 195 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 1sczA1 ASN 196 H -0.01 0.27 -0.60 -0.55 8.53 7.65 1sczA1 ASN 196 HA -0.02 0.13 0.76 -0.75 4.76 4.88 1sczA1 ASN 196 HB2 -0.01 0.09 0.10 -0.04 2.88 3.02 1sczA1 ASN 196 HB3 -0.01 -0.08 0.13 -0.04 2.79 2.79 1sczA1 ASN 196 HD21 -0.01 -0.14 -0.00 -0.04 7.03 6.84 1sczA1 ASN 196 HD22 -0.01 -0.05 -0.03 -0.04 7.74 7.61 1sczA1 SER 197 H -0.01 0.28 -0.40 -0.55 8.46 7.78 1sczA1 SER 197 HA -0.01 0.10 0.78 -0.75 4.49 4.61 1sczA1 SER 197 HB2 -0.01 0.04 0.08 -0.04 3.95 4.02 1sczA1 SER 197 HB3 -0.01 0.04 0.17 -0.04 3.93 4.09 1sczA1 THR 198 H -0.02 0.25 -0.21 -0.55 8.28 7.76 1sczA1 THR 198 HA -0.02 0.16 0.93 -0.75 4.39 4.71 1sczA1 THR 198 HB -0.03 -0.16 0.03 -0.04 4.32 4.12 1sczA1 THR 198 HG23 -0.02 0.04 -0.15 -0.04 1.22 1.06 1sczA1 ALA 199 H -0.01 0.03 0.07 -0.55 8.40 7.94 1sczA1 ALA 199 HA -0.03 0.29 0.86 -0.75 4.34 4.70 1sczA1 ALA 199 HB3 0.03 -0.03 0.10 -0.04 1.41 1.48 1sczA1 MET 200 H -0.07 0.32 -0.14 -0.55 8.47 8.03 1sczA1 MET 200 HA -0.18 0.23 0.56 -0.75 4.52 4.37 1sczA1 MET 200 HB2 -0.08 -0.03 0.00 -0.04 2.15 2.00 1sczA1 MET 200 HB3 -0.09 0.03 0.09 -0.04 2.03 2.02 1sczA1 MET 200 HG2 -0.15 0.06 -0.22 -0.04 2.63 2.28 1sczA1 MET 200 HG3 -0.13 -0.05 -0.05 -0.04 2.56 2.29 1sczA1 MET 200 HE3 -0.05 -0.00 -0.13 -0.04 2.10 1.87 1sczA1 LEU 201 H -0.51 0.48 0.51 -0.55 8.37 8.29 1sczA1 LEU 201 HA -0.23 0.14 0.78 -0.75 4.35 4.29 1sczA1 LEU 201 HB2 -1.08 -0.00 0.09 -0.04 1.64 0.61 1sczA1 LEU 201 HB3 -0.31 -0.03 0.13 -0.04 1.64 1.38 1sczA1 LEU 201 HG -0.29 0.09 -0.25 -0.04 1.64 1.15 1sczA1 LEU 201 HD13 -0.40 -0.02 0.01 -0.04 0.93 0.48 1sczA1 LEU 201 HD23 -0.17 0.04 0.06 -0.04 0.89 0.78 1sczA1 THR 202 H -0.17 0.24 0.21 -0.55 8.28 8.00 1sczA1 THR 202 HA -0.15 0.33 1.11 -0.75 4.39 4.93 1sczA1 THR 202 HB -0.24 -0.04 0.03 -0.04 4.32 4.04 1sczA1 THR 202 HG23 -0.57 0.00 -0.15 -0.04 1.22 0.46 1sczA1 THR 203 H -0.17 0.63 0.37 -0.55 8.28 8.56 1sczA1 THR 203 HA -0.18 0.14 0.93 -0.75 4.39 4.53 1sczA1 THR 203 HB 0.09 -0.02 -0.07 -0.04 4.32 4.28 1sczA1 THR 203 HG23 -0.03 0.03 -0.13 -0.04 1.22 1.04 1sczA1 PHE 204 H 0.09 0.17 0.22 -0.55 8.34 8.27 1sczA1 PHE 204 HA 0.06 0.33 1.21 -0.75 4.62 5.47 1sczA1 PHE 204 HB2 -0.01 -0.05 0.03 -0.04 3.15 3.08 1sczA1 PHE 204 HB3 0.00 0.07 0.17 -0.04 3.06 3.26 1sczA1 PHE 204 HD2 -0.02 0.06 -0.01 -0.04 7.28 7.27 1sczA1 PHE 204 HE2 -0.03 0.12 -0.10 -0.04 7.38 7.32 1sczA1 PHE 204 HZ -0.04 -0.02 -0.19 -0.04 7.32 7.03 1sczA1 ASN 205 H 0.28 0.56 0.44 -0.55 8.53 9.26 1sczA1 ASN 205 HA 0.16 0.09 0.55 -0.75 4.76 4.81 1sczA1 ASN 205 HB2 0.10 -0.00 -0.35 -0.04 2.88 2.59 1sczA1 ASN 205 HB3 0.10 0.02 -0.05 -0.04 2.79 2.82 1sczA1 ASN 205 HD21 0.05 -0.02 0.04 -0.04 7.03 7.06 1sczA1 ASN 205 HD22 0.05 -0.01 -0.07 -0.04 7.74 7.67 1sczA1 GLU 206 H 0.08 0.25 0.24 -0.55 8.60 8.64 1sczA1 GLU 206 HA 0.04 0.29 1.06 -0.75 4.29 4.92 1sczA1 GLU 206 HB2 -0.20 -0.00 -0.01 -0.04 2.09 1.84 1sczA1 GLU 206 HB3 -0.01 0.02 -0.13 -0.04 1.99 1.83 1sczA1 GLU 206 HG2 0.05 -0.06 0.08 -0.04 2.34 2.36 1sczA1 GLU 206 HG3 -0.02 -0.01 -0.18 -0.04 2.34 2.10 1sczA1 VAL 207 H -0.06 0.53 0.33 -0.55 8.24 8.49 1sczA1 VAL 207 HA -0.00 0.15 0.94 -0.75 4.13 4.46 1sczA1 VAL 207 HB 0.02 0.03 -0.17 -0.04 2.12 1.96 1sczA1 VAL 207 HG13 0.00 0.02 -0.06 -0.04 0.97 0.89 1sczA1 VAL 207 HG23 0.03 0.01 -0.23 -0.04 0.95 0.72 1sczA1 ASN 208 H -0.01 0.20 0.15 -0.55 8.53 8.33 1sczA1 ASN 208 HA -0.03 0.15 0.62 -0.75 4.76 4.75 1sczA1 ASN 208 HB2 -0.02 0.03 0.08 -0.04 2.88 2.94 1sczA1 ASN 208 HB3 -0.01 0.05 0.24 -0.04 2.79 3.02 1sczA1 ASN 208 HD21 -0.01 -0.00 0.02 -0.04 7.03 7.00 1sczA1 ASN 208 HD22 -0.01 0.06 0.05 -0.04 7.74 7.80 1sczA1 MET 209 H -0.01 0.78 0.36 -0.55 8.47 9.05 1sczA1 MET 209 HA 0.03 0.14 0.60 -0.75 4.52 4.54 1sczA1 MET 209 HB2 0.03 0.12 0.07 -0.04 2.15 2.33 1sczA1 MET 209 HB3 0.13 -0.10 0.11 -0.04 2.03 2.13 1sczA1 MET 209 HG2 0.01 0.14 -0.05 -0.04 2.63 2.69 1sczA1 MET 209 HG3 0.02 -0.02 -0.06 -0.04 2.56 2.46 1sczA1 MET 209 HE3 0.35 -0.03 -0.02 -0.04 2.10 2.37 1sczA1 LYS 210 H -0.00 0.11 -0.20 -0.55 8.42 7.77 1sczA1 LYS 210 HA -0.00 0.03 0.40 -0.75 4.32 3.99 1sczA1 LYS 210 HB2 -0.01 -0.01 0.15 -0.04 1.87 1.96 1sczA1 LYS 210 HB3 -0.01 0.07 0.10 -0.04 1.79 1.91 1sczA1 LYS 210 HG2 -0.01 0.04 -0.01 -0.04 1.46 1.44 1sczA1 LYS 210 HG3 -0.02 -0.02 -0.21 -0.04 1.46 1.17 1sczA1 LYS 210 HD2 -0.01 -0.06 0.04 -0.04 1.69 1.62 1sczA1 LYS 210 HD3 -0.01 -0.00 0.06 -0.04 1.68 1.68 1sczA1 LYS 210 HE2 -0.01 0.00 0.00 -0.04 2.99 2.94 1sczA1 LYS 210 HE3 -0.01 0.05 0.01 -0.04 2.99 3.00 1sczA1 PRO 211 HA -0.03 0.03 0.45 -0.51 4.44 4.38 1sczA1 PRO 211 HB2 -0.03 0.12 0.06 -0.04 2.28 2.39 1sczA1 PRO 211 HB3 -0.01 -0.00 0.09 -0.04 2.02 2.06 1sczA1 PRO 211 HG2 -0.01 0.29 0.20 -0.04 2.03 2.47 1sczA1 PRO 211 HG3 -0.01 -0.04 0.10 -0.04 2.03 2.04 1sczA1 PRO 211 HD2 -0.01 0.35 -0.06 -0.04 3.68 3.91 1sczA1 PRO 211 HD3 -0.01 -0.02 0.07 -0.04 3.65 3.65 1sczA1 ILE 212 H -0.10 0.24 -0.22 -0.55 8.25 7.63 1sczA1 ILE 212 HA -0.40 0.03 0.49 -0.75 4.18 3.55 1sczA1 ILE 212 HB -0.16 0.07 0.13 -0.04 1.89 1.89 1sczA1 ILE 212 HG12 -0.99 -0.07 0.07 -0.04 1.49 0.46 1sczA1 ILE 212 HG13 -0.23 0.18 0.08 -0.04 1.21 1.21 1sczA1 ILE 212 HG23 -0.89 -0.02 -0.11 -0.04 0.93 -0.13 1sczA1 ILE 212 HD13 -0.11 -0.02 0.05 -0.04 0.88 0.76 1sczA1 MET 213 H -0.06 0.67 -0.03 -0.55 8.47 8.50 1sczA1 MET 213 HA -0.15 -0.00 0.46 -0.75 4.52 4.07 1sczA1 MET 213 HB2 0.00 0.08 0.16 -0.04 2.15 2.35 1sczA1 MET 213 HB3 0.02 -0.04 0.03 -0.04 2.03 1.99 1sczA1 MET 213 HG2 0.27 -0.04 0.02 -0.04 2.63 2.84 1sczA1 MET 213 HG3 0.24 0.03 0.04 -0.04 2.56 2.83 1sczA1 MET 213 HE3 0.04 -0.00 -0.03 -0.04 2.10 2.07 1sczA1 ASP 214 H -0.07 0.65 -0.16 -0.55 8.40 8.27 1sczA1 ASP 214 HA -0.06 0.02 0.52 -0.75 4.63 4.36 1sczA1 ASP 214 HB2 -0.04 0.15 0.17 -0.04 2.71 2.94 1sczA1 ASP 214 HB3 -0.05 -0.05 0.03 -0.04 2.70 2.58 1sczA1 LEU 215 H -0.09 0.47 -0.13 -0.55 8.37 8.07 1sczA1 LEU 215 HA 0.03 0.02 0.48 -0.75 4.35 4.12 1sczA1 LEU 215 HB2 -0.08 0.14 0.20 -0.04 1.64 1.86 1sczA1 LEU 215 HB3 0.21 -0.07 0.02 -0.04 1.64 1.76 1sczA1 LEU 215 HG 0.02 0.20 0.09 -0.04 1.64 1.91 1sczA1 LEU 215 HD13 0.12 -0.03 -0.01 -0.04 0.93 0.97 1sczA1 LEU 215 HD23 0.23 -0.02 0.02 -0.04 0.89 1.07 1sczA1 ARG 216 H -0.15 0.52 -0.17 -0.55 8.46 8.10 1sczA1 ARG 216 HA -0.06 -0.00 0.44 -0.75 4.34 3.96 1sczA1 ARG 216 HB2 -0.20 0.12 0.16 -0.04 1.90 1.93 1sczA1 ARG 216 HB3 -0.17 -0.03 0.05 -0.04 1.80 1.61 1sczA1 ARG 216 HG2 -0.22 -0.07 -0.03 -0.04 1.67 1.30 1sczA1 ARG 216 HG3 -0.54 0.14 -0.01 -0.04 1.67 1.22 1sczA1 ARG 216 HD2 -0.32 0.44 0.04 -0.04 3.22 3.34 1sczA1 ARG 216 HD3 -0.87 -0.12 -0.29 -0.04 3.22 1.90 1sczA1 LYS 217 H -0.08 0.45 -0.16 -0.55 8.42 8.06 1sczA1 LYS 217 HA -0.04 0.02 0.50 -0.75 4.32 4.04 1sczA1 LYS 217 HB2 -0.07 0.08 0.19 -0.04 1.87 2.03 1sczA1 LYS 217 HB3 -0.05 -0.04 0.05 -0.04 1.79 1.71 1sczA1 LYS 217 HG2 -0.03 -0.06 0.05 -0.04 1.46 1.38 1sczA1 LYS 217 HG3 -0.05 0.19 0.13 -0.04 1.46 1.69 1sczA1 LYS 217 HD2 -0.04 -0.01 -0.02 -0.04 1.69 1.59 1sczA1 LYS 217 HD3 -0.03 -0.03 0.01 -0.04 1.68 1.59 1sczA1 LYS 217 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.92 1sczA1 LYS 217 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 1sczA1 GLN 218 H -0.14 0.59 -0.08 -0.55 8.47 8.29 1sczA1 GLN 218 HA -0.19 0.06 0.53 -0.75 4.36 4.01 1sczA1 GLN 218 HB2 -0.26 0.04 0.14 -0.04 2.15 2.03 1sczA1 GLN 218 HB3 -0.61 0.01 0.16 -0.04 2.02 1.54 1sczA1 GLN 218 HG2 -0.94 -0.02 -0.11 -0.04 2.40 1.29 1sczA1 GLN 218 HG3 -0.31 -0.02 0.08 -0.04 2.39 2.09 1sczA1 GLN 218 HE21 -0.07 -0.01 -0.01 -0.04 6.97 6.84 1sczA1 GLN 218 HE22 -0.17 -0.01 0.00 -0.04 7.69 7.47 1sczA1 TYR 219 H -0.04 0.62 -0.04 -0.55 8.29 8.27 1sczA1 TYR 219 HA 0.05 0.17 0.98 -0.75 4.56 5.00 1sczA1 TYR 219 HB2 0.06 0.13 0.06 -0.04 3.06 3.28 1sczA1 TYR 219 HB3 0.12 -0.09 0.11 -0.04 2.98 3.08 1sczA1 TYR 219 HD2 0.05 0.02 0.02 -0.04 7.15 7.19 1sczA1 TYR 219 HE2 0.03 -0.00 -0.02 -0.04 6.85 6.82 1sczA1 GLY 220 H 0.04 0.51 -0.11 -0.55 8.43 8.33 1sczA1 GLY 220 HA2 0.06 -0.06 0.47 -0.51 4.01 3.97 1sczA1 GLY 220 HA3 0.03 0.21 0.44 -0.51 4.01 4.17 1sczA1 GLU 221 H 0.06 0.24 -0.12 -0.55 8.60 8.23 1sczA1 GLU 221 HA 0.06 0.06 0.43 -0.75 4.29 4.08 1sczA1 GLU 221 HB2 0.03 0.05 0.11 -0.04 2.09 2.24 1sczA1 GLU 221 HB3 0.04 0.00 0.09 -0.04 1.99 2.09 1sczA1 GLU 221 HG2 0.03 -0.01 -0.16 -0.04 2.34 2.16 1sczA1 GLU 221 HG3 0.03 -0.00 0.03 -0.04 2.34 2.36 1sczA1 ALA 222 H 0.11 0.16 -0.14 -0.55 8.40 7.99 1sczA1 ALA 222 HA 0.04 0.04 0.41 -0.75 4.34 4.08 1sczA1 ALA 222 HB3 0.11 0.03 0.09 -0.04 1.41 1.60 1sczA1 PHE 223 H 0.27 0.57 -0.27 -0.55 8.34 8.36 1sczA1 PHE 223 HA 0.09 0.00 0.48 -0.75 4.62 4.43 1sczA1 PHE 223 HB2 0.10 0.09 0.08 -0.04 3.15 3.38 1sczA1 PHE 223 HB3 0.07 0.07 0.20 -0.04 3.06 3.36 1sczA1 PHE 223 HD2 0.06 0.14 -0.16 -0.04 7.28 7.28 1sczA1 PHE 223 HE2 -0.10 0.00 -0.18 -0.04 7.38 7.07 1sczA1 PHE 223 HZ -0.25 -0.16 -0.21 -0.04 7.32 6.65 1sczA1 GLU 224 H 0.24 0.57 0.04 -0.55 8.60 8.90 1sczA1 GLU 224 HA 0.19 0.17 0.45 -0.75 4.29 4.34 1sczA1 GLU 224 HB2 0.15 -0.04 0.08 -0.04 2.09 2.24 1sczA1 GLU 224 HB3 0.09 0.10 0.12 -0.04 1.99 2.26 1sczA1 GLU 224 HG2 0.05 0.03 -0.24 -0.04 2.34 2.14 1sczA1 GLU 224 HG3 0.09 -0.10 -0.28 -0.04 2.34 2.01 1sczA1 LYS 225 H 0.04 0.46 -0.17 -0.55 8.42 8.20 1sczA1 LYS 225 HA -0.01 0.04 0.42 -0.75 4.32 4.02 1sczA1 LYS 225 HB2 -0.01 0.05 0.13 -0.04 1.87 1.99 1sczA1 LYS 225 HB3 -0.02 -0.02 0.01 -0.04 1.79 1.71 1sczA1 LYS 225 HG2 0.01 -0.04 0.02 -0.04 1.46 1.41 1sczA1 LYS 225 HG3 0.02 0.23 0.06 -0.04 1.46 1.73 1sczA1 LYS 225 HD2 0.01 -0.04 -0.08 -0.04 1.69 1.55 1sczA1 LYS 225 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 1sczA1 LYS 225 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.93 1sczA1 LYS 225 HE3 0.02 -0.03 -0.06 -0.04 2.99 2.88 1sczA1 ARG 226 H -0.14 0.44 -0.16 -0.55 8.46 8.05 1sczA1 ARG 226 HA -0.20 0.08 0.56 -0.75 4.34 4.03 1sczA1 ARG 226 HB2 -0.25 -0.05 0.12 -0.04 1.90 1.68 1sczA1 ARG 226 HB3 -0.45 0.12 0.21 -0.04 1.80 1.63 1sczA1 ARG 226 HG2 -1.36 0.00 -0.37 -0.04 1.67 -0.10 1sczA1 ARG 226 HG3 -0.40 -0.02 0.04 -0.04 1.67 1.24 1sczA1 ARG 226 HD2 -0.40 0.00 -0.00 -0.04 3.22 2.78 1sczA1 ARG 226 HD3 -0.44 -0.06 -0.03 -0.04 3.22 2.66 1sczA1 HIS 227 H -0.25 0.51 -0.02 -0.55 8.41 8.11 1sczA1 HIS 227 HA -0.15 0.22 0.97 -0.75 4.63 4.92 1sczA1 HIS 227 HB2 -0.42 0.11 0.06 -0.04 3.26 2.97 1sczA1 HIS 227 HB3 -0.21 -0.10 0.05 -0.04 3.20 2.90 1sczA1 HIS 227 HD2 -1.99 0.06 0.07 -0.04 6.97 5.06 1sczA1 HIS 227 HE1 -0.19 0.00 -0.02 -0.04 7.75 7.50 1sczA1 GLY 228 H -0.01 0.57 -0.01 -0.55 8.43 8.43 1sczA1 GLY 228 HA2 0.02 0.07 0.33 -0.51 4.01 3.92 1sczA1 GLY 228 HA3 0.02 0.05 0.48 -0.51 4.01 4.05 1sczA1 ILE 229 H 0.11 0.20 -0.09 -0.55 8.25 7.93 1sczA1 ILE 229 HA 0.08 0.11 0.62 -0.75 4.18 4.24 1sczA1 ILE 229 HB 0.08 0.13 -0.25 -0.04 1.89 1.80 1sczA1 ILE 229 HG12 0.08 -0.08 -0.17 -0.04 1.49 1.27 1sczA1 ILE 229 HG13 0.10 0.12 -0.05 -0.04 1.21 1.34 1sczA1 ILE 229 HG23 0.22 0.00 -0.23 -0.04 0.93 0.89 1sczA1 ILE 229 HD13 0.05 0.00 0.03 -0.04 0.88 0.92 1sczA1 ARG 230 H 0.09 0.14 0.08 -0.55 8.46 8.21 1sczA1 ARG 230 HA 0.13 0.10 0.56 -0.75 4.34 4.38 1sczA1 ARG 230 HB2 0.05 0.04 0.05 -0.04 1.90 1.99 1sczA1 ARG 230 HB3 0.04 -0.03 0.05 -0.04 1.80 1.82 1sczA1 ARG 230 HG2 -0.01 0.01 -0.31 -0.04 1.67 1.32 1sczA1 ARG 230 HG3 0.02 0.00 0.02 -0.04 1.67 1.66 1sczA1 ARG 230 HD2 0.03 0.02 -0.03 -0.04 3.22 3.20 1sczA1 ARG 230 HD3 0.03 -0.01 -0.04 -0.04 3.22 3.15 1sczA1 LEU 231 H -0.08 0.19 0.15 -0.55 8.37 8.08 1sczA1 LEU 231 HA -0.50 0.05 0.64 -0.75 4.35 3.78 1sczA1 LEU 231 HB2 -1.61 0.01 0.05 -0.04 1.64 0.06 1sczA1 LEU 231 HB3 -0.35 -0.00 0.21 -0.04 1.64 1.45 1sczA1 LEU 231 HG -0.19 0.11 -0.22 -0.04 1.64 1.30 1sczA1 LEU 231 HD13 -0.83 -0.03 -0.05 -0.04 0.93 -0.02 1sczA1 LEU 231 HD23 -0.14 -0.01 -0.10 -0.04 0.89 0.60 1sczA1 GLY 232 H -0.15 0.10 0.09 -0.55 8.43 7.92 1sczA1 GLY 232 HA2 -0.11 0.26 0.71 -0.51 4.01 4.36 1sczA1 GLY 232 HA3 -0.03 -0.03 0.32 -0.51 4.01 3.77 1sczA1 PHE 233 H 0.18 0.15 0.15 -0.55 8.34 8.28 1sczA1 PHE 233 HA -0.13 0.22 0.69 -0.75 4.62 4.64 1sczA1 PHE 233 HB2 -0.18 -0.01 0.11 -0.04 3.15 3.02 1sczA1 PHE 233 HB3 -0.62 0.03 -0.01 -0.04 3.06 2.42 1sczA1 PHE 233 HD2 -0.08 -0.03 0.01 -0.04 7.28 7.14 1sczA1 PHE 233 HE2 -0.06 0.03 -0.03 -0.04 7.38 7.28 1sczA1 PHE 233 HZ -0.05 0.03 -0.03 -0.04 7.32 7.23 1sczA1 MET 234 H -0.02 0.09 0.05 -0.55 8.47 8.04 1sczA1 MET 234 HA -0.12 0.08 0.32 -0.75 4.52 4.04 1sczA1 MET 234 HB2 0.02 -0.03 0.08 -0.04 2.15 2.18 1sczA1 MET 234 HB3 0.04 0.09 -0.14 -0.04 2.03 1.98 1sczA1 MET 234 HG2 0.11 -0.04 0.03 -0.04 2.63 2.69 1sczA1 MET 234 HG3 0.08 0.11 -0.01 -0.04 2.56 2.70 1sczA1 MET 234 HE3 0.22 0.01 -0.09 -0.04 2.10 2.20 1sczA1 SER 235 H -0.08 0.10 -0.35 -0.55 8.46 7.58 1sczA1 SER 235 HA -0.06 0.10 0.38 -0.75 4.49 4.16 1sczA1 SER 235 HB2 -0.20 0.00 0.05 -0.04 3.95 3.76 1sczA1 SER 235 HB3 -0.12 0.03 0.05 -0.04 3.93 3.85 1sczA1 PHE 236 H 0.01 0.25 -0.31 -0.55 8.34 7.73 1sczA1 PHE 236 HA -0.05 0.06 0.43 -0.75 4.62 4.32 1sczA1 PHE 236 HB2 -0.21 0.18 0.17 -0.04 3.15 3.25 1sczA1 PHE 236 HB3 0.00 0.03 -0.00 -0.04 3.06 3.05 1sczA1 PHE 236 HD2 -0.16 0.06 0.10 -0.04 7.28 7.24 1sczA1 PHE 236 HE2 -0.18 0.03 -0.02 -0.04 7.38 7.17 1sczA1 PHE 236 HZ -0.13 -0.02 -0.05 -0.04 7.32 7.09 1sczA1 TYR 237 H -0.07 0.33 -0.12 -0.55 8.29 7.87 1sczA1 TYR 237 HA 0.11 0.06 0.32 -0.75 4.56 4.29 1sczA1 TYR 237 HB2 0.11 0.08 0.08 -0.04 3.06 3.28 1sczA1 TYR 237 HB3 0.11 -0.00 -0.05 -0.04 2.98 2.99 1sczA1 TYR 237 HD2 0.11 -0.00 -0.12 -0.04 7.15 7.10 1sczA1 TYR 237 HE2 0.08 -0.00 -0.09 -0.04 6.85 6.79 1sczA1 VAL 238 H 0.14 0.64 -0.13 -0.55 8.24 8.34 1sczA1 VAL 238 HA 0.13 0.01 0.34 -0.75 4.13 3.86 1sczA1 VAL 238 HB 0.03 0.05 0.10 -0.04 2.12 2.25 1sczA1 VAL 238 HG13 0.04 -0.00 -0.18 -0.04 0.97 0.79 1sczA1 VAL 238 HG23 0.10 0.02 -0.03 -0.04 0.95 1.00 1sczA1 LYS 239 H 0.01 0.54 -0.20 -0.55 8.42 8.22 1sczA1 LYS 239 HA -0.04 0.03 0.35 -0.75 4.32 3.91 1sczA1 LYS 239 HB2 -0.04 0.10 0.17 -0.04 1.87 2.06 1sczA1 LYS 239 HB3 -0.04 -0.02 -0.02 -0.04 1.79 1.66 1sczA1 LYS 239 HG2 -0.10 0.07 0.05 -0.04 1.46 1.43 1sczA1 LYS 239 HG3 -0.14 -0.09 -0.00 -0.04 1.46 1.19 1sczA1 LYS 239 HD2 -0.07 -0.01 0.01 -0.04 1.69 1.58 1sczA1 LYS 239 HD3 -0.06 0.00 -0.02 -0.04 1.68 1.55 1sczA1 LYS 239 HE2 -0.08 -0.04 -0.10 -0.04 2.99 2.72 1sczA1 LYS 239 HE3 -0.09 -0.13 -0.01 -0.04 2.99 2.72 1sczA1 ALA 240 H 0.07 0.53 -0.26 -0.55 8.40 8.19 1sczA1 ALA 240 HA -0.02 0.02 0.41 -0.75 4.34 4.00 1sczA1 ALA 240 HB3 0.07 0.02 0.03 -0.04 1.41 1.48 1sczA1 VAL 241 H 0.04 0.67 -0.10 -0.55 8.24 8.31 1sczA1 VAL 241 HA -0.17 0.01 0.36 -0.75 4.13 3.57 1sczA1 VAL 241 HB 0.09 0.08 0.09 -0.04 2.12 2.34 1sczA1 VAL 241 HG13 -0.05 -0.01 -0.23 -0.04 0.97 0.63 1sczA1 VAL 241 HG23 0.18 0.01 -0.05 -0.04 0.95 1.04 1sczA1 VAL 242 H -0.04 0.64 -0.21 -0.55 8.24 8.08 1sczA1 VAL 242 HA -0.08 -0.01 0.29 -0.75 4.13 3.58 1sczA1 VAL 242 HB -0.13 0.15 0.08 -0.04 2.12 2.18 1sczA1 VAL 242 HG13 -0.48 -0.01 -0.19 -0.04 0.97 0.24 1sczA1 VAL 242 HG23 -0.03 0.04 -0.14 -0.04 0.95 0.79 1sczA1 GLU 243 H -0.11 0.49 -0.19 -0.55 8.60 8.23 1sczA1 GLU 243 HA -0.14 0.03 0.39 -0.75 4.29 3.82 1sczA1 GLU 243 HB2 -0.09 0.05 0.11 -0.04 2.09 2.12 1sczA1 GLU 243 HB3 -0.08 0.10 0.10 -0.04 1.99 2.06 1sczA1 GLU 243 HG2 -0.05 -0.02 -0.03 -0.04 2.34 2.19 1sczA1 GLU 243 HG3 -0.06 -0.02 -0.20 -0.04 2.34 2.02 1sczA1 ALA 244 H -0.19 0.51 -0.27 -0.55 8.40 7.90 1sczA1 ALA 244 HA -0.11 0.01 0.43 -0.75 4.34 3.92 1sczA1 ALA 244 HB3 -0.89 0.01 0.05 -0.04 1.41 0.53 1sczA1 LEU 245 H -0.06 0.59 -0.24 -0.55 8.37 8.11 1sczA1 LEU 245 HA 0.34 0.01 0.31 -0.75 4.35 4.26 1sczA1 LEU 245 HB2 0.10 0.15 0.16 -0.04 1.64 2.00 1sczA1 LEU 245 HB3 0.46 -0.01 -0.09 -0.04 1.64 1.95 1sczA1 LEU 245 HG 0.18 0.00 -0.04 -0.04 1.64 1.74 1sczA1 LEU 245 HD13 -0.02 0.00 -0.15 -0.04 0.93 0.72 1sczA1 LEU 245 HD23 0.10 -0.03 -0.20 -0.04 0.89 0.73 1sczA1 LYS 246 H 0.01 0.36 -0.40 -0.55 8.42 7.83 1sczA1 LYS 246 HA 0.25 0.05 0.45 -0.75 4.32 4.31 1sczA1 LYS 246 HB2 -0.06 0.13 0.13 -0.04 1.87 2.03 1sczA1 LYS 246 HB3 0.01 -0.05 -0.03 -0.04 1.79 1.68 1sczA1 LYS 246 HG2 -0.02 -0.05 -0.05 -0.04 1.46 1.30 1sczA1 LYS 246 HG3 -0.48 0.17 -0.04 -0.04 1.46 1.07 1sczA1 LYS 246 HD2 -0.18 -0.00 -0.06 -0.04 1.69 1.41 1sczA1 LYS 246 HD3 -0.09 -0.02 -0.04 -0.04 1.68 1.49 1sczA1 LYS 246 HE2 -0.33 -0.03 -0.07 -0.04 2.99 2.52 1sczA1 LYS 246 HE3 -0.66 -0.04 -0.12 -0.04 2.99 2.12 1sczA1 ARG 247 H 0.02 0.39 -0.17 -0.55 8.46 8.14 1sczA1 ARG 247 HA -0.12 0.06 0.52 -0.75 4.34 4.05 1sczA1 ARG 247 HB2 -0.02 0.04 0.08 -0.04 1.90 1.96 1sczA1 ARG 247 HB3 -0.34 -0.08 0.05 -0.04 1.80 1.39 1sczA1 ARG 247 HG2 -0.08 -0.03 -0.01 -0.04 1.67 1.50 1sczA1 ARG 247 HG3 -0.05 0.27 0.06 -0.04 1.67 1.90 1sczA1 ARG 247 HD2 0.00 -0.03 -0.06 -0.04 3.22 3.09 1sczA1 ARG 247 HD3 -0.05 -0.04 -0.04 -0.04 3.22 3.05 1sczA1 TYR 248 H 0.22 0.42 -0.43 -0.55 8.29 7.95 1sczA1 TYR 248 HA 0.08 0.15 0.86 -0.75 4.56 4.89 1sczA1 TYR 248 HB2 0.34 0.11 0.14 -0.04 3.06 3.62 1sczA1 TYR 248 HB3 0.13 -0.17 0.11 -0.04 2.98 3.00 1sczA1 TYR 248 HD2 0.06 0.05 -0.02 -0.04 7.15 7.20 1sczA1 TYR 248 HE2 0.01 -0.02 -0.11 -0.04 6.85 6.68 1sczA1 PRO 249 HA 0.15 0.20 0.45 -0.51 4.44 4.73 1sczA1 PRO 249 HB2 0.19 -0.03 -0.02 -0.04 2.28 2.38 1sczA1 PRO 249 HB3 0.09 0.12 0.09 -0.04 2.02 2.28 1sczA1 PRO 249 HG2 0.11 -0.08 0.02 -0.04 2.03 2.04 1sczA1 PRO 249 HG3 0.02 0.06 0.02 -0.04 2.03 2.09 1sczA1 PRO 249 HD2 0.02 0.13 0.01 -0.04 3.68 3.80 1sczA1 PRO 249 HD3 0.03 0.36 -0.22 -0.04 3.65 3.78 1sczA1 GLU 250 H 0.17 0.10 -0.37 -0.55 8.60 7.96 1sczA1 GLU 250 HA 0.06 0.07 0.36 -0.75 4.29 4.02 1sczA1 GLU 250 HB2 0.11 -0.06 -0.00 -0.04 2.09 2.10 1sczA1 GLU 250 HB3 0.04 0.10 -0.05 -0.04 1.99 2.05 1sczA1 GLU 250 HG2 0.18 -0.03 0.01 -0.04 2.34 2.46 1sczA1 GLU 250 HG3 0.11 -0.04 0.03 -0.04 2.34 2.40 1sczA1 VAL 251 H 0.11 0.43 -0.22 -0.55 8.24 8.00 1sczA1 VAL 251 HA -0.04 0.06 0.50 -0.75 4.13 3.89 1sczA1 VAL 251 HB -0.03 0.19 0.05 -0.04 2.12 2.29 1sczA1 VAL 251 HG13 -0.58 -0.02 -0.06 -0.04 0.97 0.28 1sczA1 VAL 251 HG23 -0.20 -0.04 -0.07 -0.04 0.95 0.60 1sczA1 ASN 252 H 0.08 0.21 -0.28 -0.55 8.53 8.00 1sczA1 ASN 252 HA 0.09 0.07 0.60 -0.75 4.76 4.77 1sczA1 ASN 252 HB2 0.13 0.04 0.13 -0.04 2.88 3.14 1sczA1 ASN 252 HB3 0.04 0.08 0.18 -0.04 2.79 3.05 1sczA1 ASN 252 HD21 -0.69 0.15 0.13 -0.04 7.03 6.59 1sczA1 ASN 252 HD22 -0.26 0.05 0.08 -0.04 7.74 7.58 1sczA1 ALA 253 H -0.05 0.13 -0.65 -0.55 8.40 7.29 1sczA1 ALA 253 HA -0.30 0.13 0.96 -0.75 4.34 4.38 1sczA1 ALA 253 HB3 -0.52 -0.01 0.01 -0.04 1.41 0.85 1sczA1 SER 254 H -0.29 0.44 0.34 -0.55 8.46 8.41 1sczA1 SER 254 HA -0.03 0.18 0.81 -0.75 4.49 4.70 1sczA1 SER 254 HB2 0.03 -0.12 -0.01 -0.04 3.95 3.81 1sczA1 SER 254 HB3 0.03 0.11 0.08 -0.04 3.93 4.10 1sczA1 ILE 255 H -0.03 0.29 0.16 -0.55 8.25 8.11 1sczA1 ILE 255 HA -0.06 0.23 1.06 -0.75 4.18 4.65 1sczA1 ILE 255 HB -0.03 -0.02 0.15 -0.04 1.89 1.96 1sczA1 ILE 255 HG12 -0.06 0.06 -0.09 -0.04 1.49 1.36 1sczA1 ILE 255 HG13 -0.06 -0.06 -0.18 -0.04 1.21 0.87 1sczA1 ILE 255 HG23 -0.02 -0.01 -0.17 -0.04 0.93 0.69 1sczA1 ILE 255 HD13 -0.03 -0.00 -0.14 -0.04 0.88 0.66 1sczA1 ASP 256 H -0.03 0.69 0.11 -0.55 8.40 8.62 1sczA1 ASP 256 HA -0.00 0.16 0.92 -0.75 4.63 4.95 1sczA1 ASP 256 HB2 0.00 0.03 -0.15 -0.04 2.71 2.55 1sczA1 ASP 256 HB3 -0.01 -0.05 0.08 -0.04 2.70 2.68 1sczA1 GLY 257 H -0.01 0.20 0.05 -0.55 8.43 8.13 1sczA1 GLY 257 HA2 -0.00 0.06 0.34 -0.51 4.01 3.90 1sczA1 GLY 257 HA3 -0.00 -0.00 0.49 -0.51 4.01 3.99 1sczA1 ASP 258 H -0.00 0.13 0.22 -0.55 8.40 8.19 1sczA1 ASP 258 HA -0.01 0.20 0.73 -0.75 4.63 4.80 1sczA1 ASP 258 HB2 0.00 -0.01 0.10 -0.04 2.71 2.76 1sczA1 ASP 258 HB3 -0.00 0.01 0.19 -0.04 2.70 2.86 1sczA1 ASP 259 H -0.01 0.45 -0.32 -0.55 8.40 7.98 1sczA1 ASP 259 HA 0.00 0.19 0.99 -0.75 4.63 5.06 1sczA1 ASP 259 HB2 -0.01 0.11 0.06 -0.04 2.71 2.83 1sczA1 ASP 259 HB3 0.00 0.03 -0.03 -0.04 2.70 2.66 1sczA1 VAL 260 H 0.00 0.21 0.17 -0.55 8.24 8.07 1sczA1 VAL 260 HA -0.12 0.27 0.97 -0.75 4.13 4.49 1sczA1 VAL 260 HB 0.03 -0.06 0.16 -0.04 2.12 2.20 1sczA1 VAL 260 HG13 -0.54 0.00 -0.15 -0.04 0.97 0.24 1sczA1 VAL 260 HG23 -0.04 0.01 -0.09 -0.04 0.95 0.79 1sczA1 VAL 261 H -0.19 0.75 0.25 -0.55 8.24 8.50 1sczA1 VAL 261 HA -0.08 0.13 0.94 -0.75 4.13 4.37 1sczA1 VAL 261 HB -0.17 -0.01 0.10 -0.04 2.12 2.00 1sczA1 VAL 261 HG13 -0.11 0.00 -0.16 -0.04 0.97 0.66 1sczA1 VAL 261 HG23 -0.03 -0.00 -0.16 -0.04 0.95 0.72 1sczA1 TYR 262 H 0.08 0.18 0.14 -0.55 8.29 8.14 1sczA1 TYR 262 HA -0.27 0.15 0.69 -0.75 4.56 4.38 1sczA1 TYR 262 HB2 -0.10 -0.04 0.08 -0.04 3.06 2.96 1sczA1 TYR 262 HB3 -0.11 0.07 -0.07 -0.04 2.98 2.83 1sczA1 TYR 262 HD2 -0.06 0.06 -0.08 -0.04 7.15 7.02 1sczA1 TYR 262 HE2 -0.03 -0.03 -0.10 -0.04 6.85 6.65 1sczA1 HIS 263 H -0.23 0.34 0.11 -0.55 8.41 8.08 1sczA1 HIS 263 HA -0.19 0.07 0.85 -0.75 4.63 4.61 1sczA1 HIS 263 HB2 -0.51 0.19 0.25 -0.04 3.26 3.15 1sczA1 HIS 263 HB3 -1.34 -0.15 0.08 -0.04 3.20 1.75 1sczA1 HIS 263 HD2 0.02 -0.06 -0.11 -0.04 6.97 6.78 1sczA1 HIS 263 HE1 -0.06 0.02 -0.12 -0.04 7.75 7.55 1sczA1 ASN 264 H 0.00 0.15 0.11 -0.55 8.53 8.24 1sczA1 ASN 264 HA -0.14 0.23 0.73 -0.75 4.76 4.82 1sczA1 ASN 264 HB2 0.08 -0.03 0.11 -0.04 2.88 3.01 1sczA1 ASN 264 HB3 0.03 0.00 0.20 -0.04 2.79 2.98 1sczA1 ASN 264 HD21 0.01 0.01 -0.03 -0.04 7.03 6.98 1sczA1 ASN 264 HD22 0.05 -0.03 0.02 -0.04 7.74 7.74 1sczA1 TYR 265 H -0.68 0.29 -0.43 -0.55 8.29 6.92 1sczA1 TYR 265 HA -0.12 0.16 0.61 -0.75 4.56 4.45 1sczA1 TYR 265 HB2 -0.01 -0.12 0.07 -0.04 3.06 2.95 1sczA1 TYR 265 HB3 -0.02 0.11 -0.10 -0.04 2.98 2.92 1sczA1 TYR 265 HD2 -0.03 -0.07 -0.23 -0.04 7.15 6.78 1sczA1 TYR 265 HE2 -0.03 0.00 -0.05 -0.04 6.85 6.73 1sczA1 PHE 266 H 0.31 0.09 0.07 -0.55 8.34 8.25 1sczA1 PHE 266 HA 0.03 0.32 1.05 -0.75 4.62 5.27 1sczA1 PHE 266 HB2 0.06 -0.23 0.13 -0.04 3.15 3.07 1sczA1 PHE 266 HB3 0.05 0.07 -0.03 -0.04 3.06 3.10 1sczA1 PHE 266 HD2 0.04 -0.06 -0.11 -0.04 7.28 7.12 1sczA1 PHE 266 HE2 0.03 0.05 -0.27 -0.04 7.38 7.15 1sczA1 PHE 266 HZ 0.02 0.04 -0.13 -0.04 7.32 7.21 1sczA1 ASP 267 H 0.12 0.32 0.12 -0.55 8.40 8.40 1sczA1 ASP 267 HA 0.15 0.26 1.02 -0.75 4.63 5.30 1sczA1 ASP 267 HB2 0.16 -0.03 0.14 -0.04 2.71 2.94 1sczA1 ASP 267 HB3 0.10 0.09 -0.04 -0.04 2.70 2.82 1sczA1 VAL 268 H 0.12 0.61 0.27 -0.55 8.24 8.69 1sczA1 VAL 268 HA 0.18 0.18 1.11 -0.75 4.13 4.84 1sczA1 VAL 268 HB 0.14 -0.05 0.09 -0.04 2.12 2.26 1sczA1 VAL 268 HG13 0.26 0.03 -0.23 -0.04 0.97 0.99 1sczA1 VAL 268 HG23 0.20 -0.01 -0.29 -0.04 0.95 0.81 1sczA1 SER 269 H 0.10 0.67 0.39 -0.55 8.46 9.08 1sczA1 SER 269 HA 0.05 0.18 0.54 -0.75 4.49 4.51 1sczA1 SER 269 HB2 0.01 -0.12 0.11 -0.04 3.95 3.91 1sczA1 SER 269 HB3 0.02 0.07 -0.06 -0.04 3.93 3.91 1sczA1 MET 270 H 0.04 0.78 0.18 -0.55 8.47 8.92 1sczA1 MET 270 HA 0.05 0.16 1.07 -0.75 4.52 5.05 1sczA1 MET 270 HB2 0.07 -0.02 -0.08 -0.04 2.15 2.08 1sczA1 MET 270 HB3 0.05 0.01 0.06 -0.04 2.03 2.11 1sczA1 MET 270 HG2 0.06 0.10 -0.00 -0.04 2.63 2.75 1sczA1 MET 270 HG3 0.09 -0.06 0.01 -0.04 2.56 2.55 1sczA1 MET 270 HE3 0.05 0.04 -0.08 -0.04 2.10 2.07 1sczA1 ALA 271 H 0.03 0.42 0.27 -0.55 8.40 8.57 1sczA1 ALA 271 HA 0.03 0.23 0.56 -0.75 4.34 4.40 1sczA1 ALA 271 HB3 0.03 -0.06 0.09 -0.04 1.41 1.43 1sczA1 VAL 272 H 0.03 0.84 0.46 -0.55 8.24 9.03 1sczA1 VAL 272 HA 0.04 0.07 0.91 -0.75 4.13 4.39 1sczA1 VAL 272 HB 0.03 0.02 -0.10 -0.04 2.12 2.03 1sczA1 VAL 272 HG13 0.03 0.03 0.03 -0.04 0.97 1.01 1sczA1 VAL 272 HG23 0.03 0.01 -0.11 -0.04 0.95 0.85 1sczA1 SER 273 H 0.07 0.11 0.13 -0.55 8.46 8.23 1sczA1 SER 273 HA 0.07 0.07 0.73 -0.75 4.49 4.60 1sczA1 SER 273 HB2 0.13 0.07 0.00 -0.04 3.95 4.11 1sczA1 SER 273 HB3 0.22 -0.06 0.08 -0.04 3.93 4.12 1sczA1 THR 274 H 0.04 0.80 0.52 -0.55 8.28 9.09 1sczA1 THR 274 HA 0.03 0.28 0.98 -0.75 4.39 4.93 1sczA1 THR 274 HB 0.02 0.02 0.04 -0.04 4.32 4.36 1sczA1 THR 274 HG23 0.02 -0.07 -0.31 -0.04 1.22 0.82 1sczA1 PRO 275 HA 0.02 0.04 0.42 -0.51 4.44 4.41 1sczA1 PRO 275 HB2 0.01 0.00 0.03 -0.04 2.28 2.29 1sczA1 PRO 275 HB3 0.01 -0.01 0.14 -0.04 2.02 2.13 1sczA1 PRO 275 HG2 0.02 0.15 0.16 -0.04 2.03 2.32 1sczA1 PRO 275 HG3 0.02 -0.00 0.15 -0.04 2.03 2.15 1sczA1 PRO 275 HD2 0.02 0.10 0.23 -0.04 3.68 3.99 1sczA1 PRO 275 HD3 0.03 0.19 0.37 -0.04 3.65 4.19 1sczA1 ARG 276 H 0.01 0.05 -0.77 -0.55 8.46 7.20 1sczA1 ARG 276 HA 0.00 0.19 0.87 -0.75 4.34 4.65 1sczA1 ARG 276 HB2 0.01 -0.02 -0.07 -0.04 1.90 1.78 1sczA1 ARG 276 HB3 0.01 0.00 0.04 -0.04 1.80 1.81 1sczA1 ARG 276 HG2 0.00 -0.03 0.12 -0.04 1.67 1.72 1sczA1 ARG 276 HG3 0.00 0.03 0.05 -0.04 1.67 1.70 1sczA1 ARG 276 HD2 0.00 0.02 -0.01 -0.04 3.22 3.19 1sczA1 ARG 276 HD3 0.00 -0.01 0.01 -0.04 3.22 3.18 1sczA1 GLY 277 H 0.01 0.52 -0.08 -0.55 8.43 8.33 1sczA1 GLY 277 HA2 -0.00 -0.01 0.29 -0.51 4.01 3.77 1sczA1 GLY 277 HA3 0.00 0.17 0.95 -0.51 4.01 4.62 1sczA1 LEU 278 H 0.01 0.20 0.18 -0.55 8.37 8.20 1sczA1 LEU 278 HA 0.03 0.20 1.05 -0.75 4.35 4.87 1sczA1 LEU 278 HB2 0.02 -0.03 -0.04 -0.04 1.64 1.55 1sczA1 LEU 278 HB3 0.01 -0.01 0.09 -0.04 1.64 1.70 1sczA1 LEU 278 HG 0.03 0.08 -0.22 -0.04 1.64 1.48 1sczA1 LEU 278 HD13 0.08 0.02 -0.28 -0.04 0.93 0.71 1sczA1 LEU 278 HD23 0.03 -0.02 -0.10 -0.04 0.89 0.76 1sczA1 VAL 279 H 0.03 0.63 0.33 -0.55 8.24 8.68 1sczA1 VAL 279 HA 0.01 0.19 0.93 -0.75 4.13 4.51 1sczA1 VAL 279 HB 0.01 -0.02 -0.00 -0.04 2.12 2.07 1sczA1 VAL 279 HG13 0.01 -0.01 -0.25 -0.04 0.97 0.69 1sczA1 VAL 279 HG23 0.02 0.02 -0.02 -0.04 0.95 0.93 1sczA1 THR 280 H 0.01 0.19 0.03 -0.55 8.28 7.96 1sczA1 THR 280 HA 0.02 0.40 1.03 -0.75 4.39 5.09 1sczA1 THR 280 HB 0.01 -0.05 -0.12 -0.04 4.32 4.11 1sczA1 THR 280 HG23 0.00 -0.03 -0.32 -0.04 1.22 0.83 1sczA1 PRO 281 HA 0.02 0.17 0.33 -0.51 4.44 4.46 1sczA1 PRO 281 HB2 0.03 -0.02 -0.07 -0.04 2.28 2.17 1sczA1 PRO 281 HB3 0.02 -0.03 0.02 -0.04 2.02 1.99 1sczA1 PRO 281 HG2 0.03 0.03 -0.05 -0.04 2.03 1.99 1sczA1 PRO 281 HG3 0.02 -0.03 -0.07 -0.04 2.03 1.91 1sczA1 PRO 281 HD2 0.03 0.46 0.25 -0.04 3.68 4.39 1sczA1 PRO 281 HD3 0.02 0.09 -0.32 -0.04 3.65 3.40 1sczA1 VAL 282 H 0.03 0.59 0.27 -0.55 8.24 8.58 1sczA1 VAL 282 HA 0.05 0.15 0.87 -0.75 4.13 4.44 1sczA1 VAL 282 HB 0.03 0.04 -0.03 -0.04 2.12 2.12 1sczA1 VAL 282 HG13 0.06 -0.08 -0.43 -0.04 0.97 0.48 1sczA1 VAL 282 HG23 0.03 0.05 -0.48 -0.04 0.95 0.50 1sczA1 LEU 283 H 0.07 0.66 0.19 -0.55 8.37 8.74 1sczA1 LEU 283 HA 0.05 0.10 0.70 -0.75 4.35 4.44 1sczA1 LEU 283 HB2 0.08 -0.04 0.27 -0.04 1.64 1.91 1sczA1 LEU 283 HB3 0.06 -0.02 0.03 -0.04 1.64 1.67 1sczA1 LEU 283 HG 0.06 0.12 -0.02 -0.04 1.64 1.76 1sczA1 LEU 283 HD13 0.07 -0.02 -0.05 -0.04 0.93 0.89 1sczA1 LEU 283 HD23 0.04 0.00 -0.14 -0.04 0.89 0.75 1sczA1 ARG 284 H 0.04 0.23 0.09 -0.55 8.46 8.26 1sczA1 ARG 284 HA 0.08 0.04 0.81 -0.75 4.34 4.51 1sczA1 ARG 284 HB2 0.02 0.03 0.06 -0.04 1.90 1.97 1sczA1 ARG 284 HB3 0.02 -0.01 -0.02 -0.04 1.80 1.75 1sczA1 ARG 284 HG2 0.03 -0.05 -0.16 -0.04 1.67 1.46 1sczA1 ARG 284 HG3 0.03 0.12 -0.15 -0.04 1.67 1.63 1sczA1 ARG 284 HD2 -0.00 -0.02 -0.03 -0.04 3.22 3.13 1sczA1 ARG 284 HD3 -0.03 -0.03 -0.04 -0.04 3.22 3.08 1sczA1 ASP 285 H 0.13 0.11 0.07 -0.55 8.40 8.18 1sczA1 ASP 285 HA 0.18 -0.07 0.39 -0.75 4.63 4.38 1sczA1 ASP 285 HB2 0.06 0.18 -0.09 -0.04 2.71 2.81 1sczA1 ASP 285 HB3 0.08 -0.02 0.19 -0.04 2.70 2.91 1sczA1 VAL 286 H 0.14 0.44 -0.08 -0.55 8.24 8.18 1sczA1 VAL 286 HA 0.05 0.08 0.25 -0.75 4.13 3.75 1sczA1 VAL 286 HB 0.04 -0.01 -0.05 -0.04 2.12 2.07 1sczA1 VAL 286 HG13 0.08 0.03 -0.10 -0.04 0.97 0.93 1sczA1 VAL 286 HG23 0.12 0.08 -0.09 -0.04 0.95 1.02 1sczA1 ASP 287 H 0.11 0.04 -0.42 -0.55 8.40 7.58 1sczA1 ASP 287 HA -0.08 0.13 0.39 -0.75 4.63 4.32 1sczA1 ASP 287 HB2 -0.19 0.07 0.04 -0.04 2.71 2.58 1sczA1 ASP 287 HB3 -0.29 -0.02 0.01 -0.04 2.70 2.35 1sczA1 THR 288 H 0.04 0.49 -0.35 -0.55 8.28 7.91 1sczA1 THR 288 HA 0.01 0.17 0.77 -0.75 4.39 4.58 1sczA1 THR 288 HB 0.02 -0.04 0.10 -0.04 4.32 4.36 1sczA1 THR 288 HG23 0.06 -0.03 -0.04 -0.04 1.22 1.16 1sczA1 LEU 289 H 0.00 0.25 -0.23 -0.55 8.37 7.85 1sczA1 LEU 289 HA -0.01 0.06 0.72 -0.75 4.35 4.36 1sczA1 LEU 289 HB2 0.00 0.12 0.11 -0.04 1.64 1.83 1sczA1 LEU 289 HB3 -0.01 -0.01 -0.10 -0.04 1.64 1.47 1sczA1 LEU 289 HG 0.00 -0.06 -0.08 -0.04 1.64 1.45 1sczA1 LEU 289 HD13 0.02 0.06 -0.17 -0.04 0.93 0.80 1sczA1 LEU 289 HD23 0.02 -0.02 -0.11 -0.04 0.89 0.74 1sczA1 GLY 290 H -0.04 0.06 0.16 -0.55 8.43 8.07 1sczA1 GLY 290 HA2 -0.06 0.23 0.55 -0.51 4.01 4.23 1sczA1 GLY 290 HA3 -0.07 0.01 0.34 -0.51 4.01 3.78 1sczA1 MET 291 H -0.09 0.21 0.13 -0.55 8.47 8.18 1sczA1 MET 291 HA -0.10 0.13 0.37 -0.75 4.52 4.17 1sczA1 MET 291 HB2 -0.03 0.01 0.10 -0.04 2.15 2.19 1sczA1 MET 291 HB3 -0.20 -0.02 -0.02 -0.04 2.03 1.74 1sczA1 MET 291 HG2 -0.21 0.07 -0.03 -0.04 2.63 2.41 1sczA1 MET 291 HG3 -0.14 0.03 0.06 -0.04 2.56 2.47 1sczA1 MET 291 HE3 -1.16 -0.01 -0.22 -0.04 2.10 0.68 1sczA1 ALA 292 H -0.15 0.14 -0.10 -0.55 8.40 7.74 1sczA1 ALA 292 HA 0.16 0.09 0.35 -0.75 4.34 4.19 1sczA1 ALA 292 HB3 -0.58 0.05 0.02 -0.04 1.41 0.86 1sczA1 ASP 293 H -0.08 0.05 -0.34 -0.55 8.40 7.49 1sczA1 ASP 293 HA -0.01 0.10 0.41 -0.75 4.63 4.37 1sczA1 ASP 293 HB2 -0.03 0.01 0.11 -0.04 2.71 2.76 1sczA1 ASP 293 HB3 -0.01 0.05 0.01 -0.04 2.70 2.71 1sczA1 ILE 294 H -0.03 0.42 -0.32 -0.55 8.25 7.77 1sczA1 ILE 294 HA 0.00 0.06 0.43 -0.75 4.18 3.92 1sczA1 ILE 294 HB -0.04 0.07 0.13 -0.04 1.89 2.01 1sczA1 ILE 294 HG12 0.00 -0.04 -0.02 -0.04 1.49 1.38 1sczA1 ILE 294 HG13 -0.02 0.10 -0.13 -0.04 1.21 1.11 1sczA1 ILE 294 HG23 -0.00 -0.03 -0.19 -0.04 0.93 0.67 1sczA1 ILE 294 HD13 -0.04 0.02 -0.11 -0.04 0.88 0.71 1sczA1 GLU 295 H -0.01 0.55 -0.08 -0.55 8.60 8.52 1sczA1 GLU 295 HA 0.00 -0.06 0.37 -0.75 4.29 3.85 1sczA1 GLU 295 HB2 0.06 0.17 0.12 -0.04 2.09 2.39 1sczA1 GLU 295 HB3 0.03 0.02 0.04 -0.04 1.99 2.04 1sczA1 GLU 295 HG2 -0.06 0.17 0.08 -0.04 2.34 2.49 1sczA1 GLU 295 HG3 -0.06 0.09 0.08 -0.04 2.34 2.40 1sczA1 LYS 296 H 0.02 0.47 -0.29 -0.55 8.42 8.07 1sczA1 LYS 296 HA 0.03 0.03 0.45 -0.75 4.32 4.08 1sczA1 LYS 296 HB2 0.01 0.08 0.16 -0.04 1.87 2.07 1sczA1 LYS 296 HB3 0.02 -0.02 -0.01 -0.04 1.79 1.73 1sczA1 LYS 296 HG2 0.03 -0.00 -0.00 -0.04 1.46 1.44 1sczA1 LYS 296 HG3 0.03 0.11 0.00 -0.04 1.46 1.56 1sczA1 LYS 296 HD2 0.01 -0.08 -0.09 -0.04 1.69 1.48 1sczA1 LYS 296 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 1sczA1 LYS 296 HE2 0.03 0.06 -0.08 -0.04 2.99 2.96 1sczA1 LYS 296 HE3 0.03 -0.07 -0.15 -0.04 2.99 2.76 1sczA1 LYS 297 H 0.01 0.56 -0.05 -0.55 8.42 8.39 1sczA1 LYS 297 HA 0.02 0.01 0.44 -0.75 4.32 4.04 1sczA1 LYS 297 HB2 0.02 0.13 0.21 -0.04 1.87 2.19 1sczA1 LYS 297 HB3 0.02 -0.03 -0.03 -0.04 1.79 1.72 1sczA1 LYS 297 HG2 0.01 0.03 0.07 -0.04 1.46 1.53 1sczA1 LYS 297 HG3 0.02 0.00 0.04 -0.04 1.46 1.47 1sczA1 LYS 297 HD2 0.02 0.00 0.06 -0.04 1.69 1.73 1sczA1 LYS 297 HD3 0.02 -0.05 0.09 -0.04 1.68 1.70 1sczA1 LYS 297 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1sczA1 LYS 297 HE3 0.02 0.02 0.02 -0.04 2.99 3.00 1sczA1 ILE 298 H 0.02 0.57 -0.22 -0.55 8.25 8.07 1sczA1 ILE 298 HA 0.03 0.04 0.38 -0.75 4.18 3.87 1sczA1 ILE 298 HB 0.02 0.09 0.11 -0.04 1.89 2.07 1sczA1 ILE 298 HG12 0.04 0.00 -0.03 -0.04 1.49 1.46 1sczA1 ILE 298 HG13 0.03 0.23 0.04 -0.04 1.21 1.47 1sczA1 ILE 298 HG23 0.04 -0.02 -0.13 -0.04 0.93 0.77 1sczA1 ILE 298 HD13 0.04 -0.05 -0.16 -0.04 0.88 0.66 1sczA1 LYS 299 H 0.02 0.52 -0.17 -0.55 8.42 8.23 1sczA1 LYS 299 HA 0.02 -0.00 0.44 -0.75 4.32 4.03 1sczA1 LYS 299 HB2 0.03 0.04 0.16 -0.04 1.87 2.05 1sczA1 LYS 299 HB3 0.02 0.13 0.17 -0.04 1.79 2.07 1sczA1 LYS 299 HG2 0.02 -0.01 -0.09 -0.04 1.46 1.34 1sczA1 LYS 299 HG3 0.02 -0.04 0.06 -0.04 1.46 1.46 1sczA1 LYS 299 HD2 0.03 -0.05 0.03 -0.04 1.69 1.66 1sczA1 LYS 299 HD3 0.03 0.04 0.01 -0.04 1.68 1.72 1sczA1 LYS 299 HE2 0.02 0.00 -0.01 -0.04 2.99 2.97 1sczA1 LYS 299 HE3 0.02 -0.03 0.01 -0.04 2.99 2.96 1sczA1 GLU 300 H 0.02 0.57 -0.15 -0.55 8.60 8.49 1sczA1 GLU 300 HA 0.02 0.02 0.45 -0.75 4.29 4.02 1sczA1 GLU 300 HB2 0.02 0.03 0.12 -0.04 2.09 2.21 1sczA1 GLU 300 HB3 0.02 0.13 0.24 -0.04 1.99 2.33 1sczA1 GLU 300 HG2 0.02 -0.01 -0.25 -0.04 2.34 2.05 1sczA1 GLU 300 HG3 0.01 -0.04 0.01 -0.04 2.34 2.28 1sczA1 LEU 301 H 0.02 0.69 0.01 -0.55 8.37 8.55 1sczA1 LEU 301 HA 0.02 -0.04 0.40 -0.75 4.35 3.98 1sczA1 LEU 301 HB2 0.03 0.09 0.07 -0.04 1.64 1.79 1sczA1 LEU 301 HB3 0.03 -0.04 -0.00 -0.04 1.64 1.58 1sczA1 LEU 301 HG 0.02 0.20 0.09 -0.04 1.64 1.91 1sczA1 LEU 301 HD13 0.03 -0.01 -0.20 -0.04 0.93 0.71 1sczA1 LEU 301 HD23 0.02 -0.03 0.01 -0.04 0.89 0.85 1sczA1 ALA 302 H 0.02 0.54 -0.32 -0.55 8.40 8.10 1sczA1 ALA 302 HA 0.03 0.02 0.38 -0.75 4.34 4.01 1sczA1 ALA 302 HB3 0.03 0.02 0.10 -0.04 1.41 1.51 1sczA1 VAL 303 H 0.02 0.53 -0.19 -0.55 8.24 8.06 1sczA1 VAL 303 HA 0.02 0.04 0.45 -0.75 4.13 3.88 1sczA1 VAL 303 HB 0.02 0.13 0.21 -0.04 2.12 2.44 1sczA1 VAL 303 HG13 0.02 -0.03 -0.10 -0.04 0.97 0.82 1sczA1 VAL 303 HG23 0.02 0.07 0.08 -0.04 0.95 1.08 1sczA1 LYS 304 H 0.02 0.59 -0.06 -0.55 8.42 8.42 1sczA1 LYS 304 HA 0.01 0.04 0.37 -0.75 4.32 3.99 1sczA1 LYS 304 HB2 0.02 0.11 0.09 -0.04 1.87 2.05 1sczA1 LYS 304 HB3 0.01 -0.10 -0.32 -0.04 1.79 1.34 1sczA1 LYS 304 HG2 0.01 -0.02 -0.02 -0.04 1.46 1.39 1sczA1 LYS 304 HG3 0.01 0.18 0.02 -0.04 1.46 1.63 1sczA1 LYS 304 HD2 0.01 -0.03 -0.06 -0.04 1.69 1.58 1sczA1 LYS 304 HD3 0.01 0.06 -0.05 -0.04 1.68 1.66 1sczA1 LYS 304 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1sczA1 LYS 304 HE3 0.01 0.00 -0.05 -0.04 2.99 2.91 1sczA1 GLY 305 H 0.02 0.76 -0.15 -0.55 8.43 8.51 1sczA1 GLY 305 HA2 0.02 -0.08 0.39 -0.51 4.01 3.82 1sczA1 GLY 305 HA3 0.02 0.11 0.26 -0.51 4.01 3.89 1sczA1 ARG 306 H 0.02 0.22 -0.93 -0.55 8.46 7.21 1sczA1 ARG 306 HA 0.02 0.10 0.78 -0.75 4.34 4.49 1sczA1 ARG 306 HB2 0.02 0.24 0.17 -0.04 1.90 2.29 1sczA1 ARG 306 HB3 0.02 0.14 0.20 -0.04 1.80 2.11 1sczA1 ARG 306 HG2 0.02 -0.05 0.01 -0.04 1.67 1.61 1sczA1 ARG 306 HG3 0.03 -0.01 0.13 -0.04 1.67 1.78 1sczA1 ARG 306 HD2 0.02 0.02 -0.01 -0.04 3.22 3.21 1sczA1 ARG 306 HD3 0.02 -0.03 0.01 -0.04 3.22 3.18 1sczA1 ASP 307 H 0.02 0.32 -0.03 -0.55 8.40 8.15 1sczA1 ASP 307 HA 0.01 0.17 0.85 -0.75 4.63 4.91 1sczA1 ASP 307 HB2 0.01 -0.03 0.11 -0.04 2.71 2.77 1sczA1 ASP 307 HB3 0.01 -0.04 0.17 -0.04 2.70 2.80 1sczA1 GLY 308 H 0.01 0.14 -0.40 -0.55 8.43 7.64 1sczA1 GLY 308 HA2 0.01 -0.02 0.27 -0.51 4.01 3.77 1sczA1 GLY 308 HA3 0.01 0.03 0.32 -0.51 4.01 3.85 1sczA1 LYS 309 H 0.01 0.56 -0.14 -0.55 8.42 8.30 1sczA1 LYS 309 HA 0.01 0.21 0.78 -0.75 4.32 4.57 1sczA1 LYS 309 HB2 0.01 -0.07 0.05 -0.04 1.87 1.82 1sczA1 LYS 309 HB3 0.01 -0.06 0.15 -0.04 1.79 1.85 1sczA1 LYS 309 HG2 0.01 0.03 -0.08 -0.04 1.46 1.37 1sczA1 LYS 309 HG3 0.01 0.18 -0.21 -0.04 1.46 1.39 1sczA1 LYS 309 HD2 0.01 0.02 -0.01 -0.04 1.69 1.67 1sczA1 LYS 309 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.59 1sczA1 LYS 309 HE2 0.01 -0.02 0.00 -0.04 2.99 2.93 1sczA1 LYS 309 HE3 0.01 -0.04 0.02 -0.04 2.99 2.94 1sczA1 LEU 310 H 0.01 0.12 -0.42 -0.55 8.37 7.53 1sczA1 LEU 310 HA 0.01 0.03 0.51 -0.75 4.35 4.15 1sczA1 LEU 310 HB2 0.01 -0.02 -0.09 -0.04 1.64 1.51 1sczA1 LEU 310 HB3 0.01 0.04 -0.12 -0.04 1.64 1.53 1sczA1 LEU 310 HG 0.01 -0.00 -0.09 -0.04 1.64 1.52 1sczA1 LEU 310 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.82 1sczA1 LEU 310 HD23 0.02 0.01 -0.09 -0.04 0.89 0.79 1sczA1 THR 311 H 0.01 0.09 0.17 -0.55 8.28 8.00 1sczA1 THR 311 HA 0.01 0.26 0.63 -0.75 4.39 4.53 1sczA1 THR 311 HB 0.00 -0.03 0.15 -0.04 4.32 4.41 1sczA1 THR 311 HG23 0.01 0.06 0.03 -0.04 1.22 1.28 1sczA1 VAL 312 H 0.00 0.21 0.15 -0.55 8.24 8.05 1sczA1 VAL 312 HA 0.01 0.14 0.34 -0.75 4.13 3.86 1sczA1 VAL 312 HB 0.00 0.04 0.12 -0.04 2.12 2.24 1sczA1 VAL 312 HG13 0.00 0.00 -0.05 -0.04 0.97 0.88 1sczA1 VAL 312 HG23 0.00 0.02 -0.02 -0.04 0.95 0.92 1sczA1 GLU 313 H 0.00 0.02 -0.24 -0.55 8.60 7.84 1sczA1 GLU 313 HA 0.00 0.12 0.42 -0.75 4.29 4.08 1sczA1 GLU 313 HB2 0.00 -0.00 0.07 -0.04 2.09 2.12 1sczA1 GLU 313 HB3 0.00 -0.06 0.04 -0.04 1.99 1.93 1sczA1 GLU 313 HG2 -0.00 0.06 -0.19 -0.04 2.34 2.17 1sczA1 GLU 313 HG3 -0.00 0.02 0.02 -0.04 2.34 2.33 1sczA1 ASP 314 H 0.01 -0.00 -0.26 -0.55 8.40 7.60 1sczA1 ASP 314 HA 0.01 0.08 0.42 -0.75 4.63 4.39 1sczA1 ASP 314 HB2 0.01 0.15 0.09 -0.04 2.71 2.92 1sczA1 ASP 314 HB3 0.01 -0.01 0.07 -0.04 2.70 2.74 1sczA1 LEU 315 H 0.01 0.20 -0.43 -0.55 8.37 7.60 1sczA1 LEU 315 HA 0.01 0.14 0.64 -0.75 4.35 4.40 1sczA1 LEU 315 HB2 0.01 -0.00 -0.00 -0.04 1.64 1.60 1sczA1 LEU 315 HB3 0.01 -0.00 -0.02 -0.04 1.64 1.58 1sczA1 LEU 315 HG 0.01 -0.02 -0.14 -0.04 1.64 1.45 1sczA1 LEU 315 HD13 0.01 -0.01 -0.28 -0.04 0.93 0.61 1sczA1 LEU 315 HD23 0.01 -0.01 -0.31 -0.04 0.89 0.54 1sczA1 THR 316 H 0.01 0.27 -0.16 -0.55 8.28 7.85 1sczA1 THR 316 HA 0.01 0.19 0.90 -0.75 4.39 4.74 1sczA1 THR 316 HB 0.01 -0.05 0.04 -0.04 4.32 4.27 1sczA1 THR 316 HG23 0.00 0.06 -0.01 -0.04 1.22 1.24 1sczA1 GLY 317 H 0.01 0.17 0.18 -0.55 8.43 8.24 1sczA1 GLY 317 HA2 0.01 0.01 0.28 -0.51 4.01 3.80 1sczA1 GLY 317 HA3 0.01 0.09 0.82 -0.51 4.01 4.43 1sczA1 GLY 318 H 0.04 0.00 -0.00 -0.55 8.43 7.92 1sczA1 GLY 318 HA2 0.06 -0.13 0.15 -0.51 4.01 3.58 1sczA1 GLY 318 HA3 0.04 0.22 0.61 -0.51 4.01 4.36 1sczA1 ASN 319 H 0.07 0.61 0.33 -0.55 8.53 8.99 1sczA1 ASN 319 HA -0.07 0.19 0.82 -0.75 4.76 4.95 1sczA1 ASN 319 HB2 0.04 -0.00 0.15 -0.04 2.88 3.03 1sczA1 ASN 319 HB3 -0.01 0.24 0.24 -0.04 2.79 3.22 1sczA1 ASN 319 HD21 -0.69 -0.15 -0.08 -0.04 7.03 6.07 1sczA1 ASN 319 HD22 -0.29 0.17 0.20 -0.04 7.74 7.78 1sczA1 PHE 320 H 0.16 0.12 0.27 -0.55 8.34 8.35 1sczA1 PHE 320 HA 0.01 0.20 0.72 -0.75 4.62 4.80 1sczA1 PHE 320 HB2 0.07 0.17 -0.27 -0.04 3.15 3.09 1sczA1 PHE 320 HB3 0.10 -0.10 -0.05 -0.04 3.06 2.97 1sczA1 PHE 320 HD2 0.03 0.03 -0.12 -0.04 7.28 7.18 1sczA1 PHE 320 HE2 -0.07 -0.05 -0.15 -0.04 7.38 7.08 1sczA1 PHE 320 HZ 0.19 -0.04 -0.17 -0.04 7.32 7.26 1sczA1 THR 321 H -0.97 0.34 0.33 -0.55 8.28 7.43 1sczA1 THR 321 HA -0.03 0.33 1.13 -0.75 4.39 5.07 1sczA1 THR 321 HB -0.23 -0.05 0.08 -0.04 4.32 4.09 1sczA1 THR 321 HG23 -0.06 -0.01 -0.28 -0.04 1.22 0.83 1sczA1 ILE 322 H 0.02 0.64 0.30 -0.55 8.25 8.67 1sczA1 ILE 322 HA 0.01 0.24 1.07 -0.75 4.18 4.75 1sczA1 ILE 322 HB 0.12 0.01 0.16 -0.04 1.89 2.14 1sczA1 ILE 322 HG12 0.34 0.03 -0.08 -0.04 1.49 1.74 1sczA1 ILE 322 HG13 0.32 -0.03 -0.31 -0.04 1.21 1.15 1sczA1 ILE 322 HG23 0.11 -0.02 -0.15 -0.04 0.93 0.83 1sczA1 ILE 322 HD13 0.23 -0.01 -0.16 -0.04 0.88 0.89 1sczA1 THR 323 H -0.03 0.77 0.38 -0.55 8.28 8.85 1sczA1 THR 323 HA 0.01 0.14 1.00 -0.75 4.39 4.79 1sczA1 THR 323 HB -0.02 0.04 -0.12 -0.04 4.32 4.18 1sczA1 THR 323 HG23 -0.04 0.01 -0.04 -0.04 1.22 1.11 1sczA1 ASN 324 H 0.00 0.28 0.11 -0.55 8.53 8.37 1sczA1 ASN 324 HA -0.10 0.17 1.11 -0.75 4.76 5.19 1sczA1 ASN 324 HB2 0.02 0.04 -0.04 -0.04 2.88 2.86 1sczA1 ASN 324 HB3 -0.03 0.06 0.19 -0.04 2.79 2.97 1sczA1 ASN 324 HD21 0.03 0.02 -0.08 -0.04 7.03 6.96 1sczA1 ASN 324 HD22 0.09 0.01 -0.04 -0.04 7.74 7.76 1sczA1 GLY 325 H -0.15 0.61 0.17 -0.55 8.43 8.52 1sczA1 GLY 325 HA2 0.14 0.16 0.61 -0.51 4.01 4.41 1sczA1 GLY 325 HA3 0.07 0.09 0.28 -0.51 4.01 3.95 1sczA1 GLY 326 H -0.10 0.20 -0.33 -0.55 8.43 7.66 1sczA1 GLY 326 HA2 0.02 0.04 0.27 -0.51 4.01 3.82 1sczA1 GLY 326 HA3 -0.06 0.19 -0.26 -0.51 4.01 3.38 1sczA1 VAL 327 H -0.26 0.17 -0.57 -0.55 8.24 7.03 1sczA1 VAL 327 HA -0.21 0.07 0.34 -0.75 4.13 3.57 1sczA1 VAL 327 HB -1.12 0.05 -0.03 -0.04 2.12 0.99 1sczA1 VAL 327 HG13 -0.30 0.01 0.00 -0.04 0.97 0.64 1sczA1 VAL 327 HG23 -0.23 -0.00 -0.01 -0.04 0.95 0.67 1sczA1 PHE 328 H -0.21 0.36 -0.39 -0.55 8.34 7.55 1sczA1 PHE 328 HA 0.01 0.21 0.76 -0.75 4.62 4.84 1sczA1 PHE 328 HB2 0.01 0.03 0.05 -0.04 3.15 3.20 1sczA1 PHE 328 HB3 0.01 0.01 0.12 -0.04 3.06 3.16 1sczA1 PHE 328 HD2 0.01 0.03 -0.01 -0.04 7.28 7.26 1sczA1 PHE 328 HE2 0.00 0.01 -0.05 -0.04 7.38 7.31 1sczA1 PHE 328 HZ 0.01 -0.00 -0.03 -0.04 7.32 7.25 1sczA1 GLY 329 H 0.02 0.36 -0.35 -0.55 8.43 7.91 1sczA1 GLY 329 HA2 0.04 0.04 0.26 -0.51 4.01 3.83 1sczA1 GLY 329 HA3 0.06 0.13 0.55 -0.51 4.01 4.25 1sczA1 SER 330 H 0.12 0.17 -0.13 -0.55 8.46 8.07 1sczA1 SER 330 HA 0.10 0.09 0.36 -0.75 4.49 4.29 1sczA1 SER 330 HB2 0.18 0.09 -0.06 -0.04 3.95 4.12 1sczA1 SER 330 HB3 0.23 -0.14 -0.21 -0.04 3.93 3.77 1sczA1 LEU 331 H 0.04 0.14 0.18 -0.55 8.37 8.19 1sczA1 LEU 331 HA 0.08 0.14 0.63 -0.75 4.35 4.44 1sczA1 LEU 331 HB2 0.03 0.05 0.12 -0.04 1.64 1.80 1sczA1 LEU 331 HB3 -0.03 -0.03 0.17 -0.04 1.64 1.72 1sczA1 LEU 331 HG 0.05 -0.02 -0.20 -0.04 1.64 1.43 1sczA1 LEU 331 HD13 0.14 0.01 0.03 -0.04 0.93 1.07 1sczA1 LEU 331 HD23 -0.01 0.00 -0.02 -0.04 0.89 0.83 1sczA1 MET 332 H -0.10 0.25 0.11 -0.55 8.47 8.18 1sczA1 MET 332 HA -1.16 0.10 0.35 -0.75 4.52 3.06 1sczA1 MET 332 HB2 -0.45 0.11 -0.30 -0.04 2.15 1.47 1sczA1 MET 332 HB3 -0.42 -0.03 -0.12 -0.04 2.03 1.42 1sczA1 MET 332 HG2 -0.45 0.03 -0.12 -0.04 2.63 2.05 1sczA1 MET 332 HG3 -0.35 0.03 -0.03 -0.04 2.56 2.17 1sczA1 MET 332 HE3 -0.97 -0.01 -0.11 -0.04 2.10 0.98 1sczA1 SER 333 H -0.11 0.32 0.06 -0.55 8.46 8.19 1sczA1 SER 333 HA 0.03 0.13 0.43 -0.75 4.49 4.33 1sczA1 SER 333 HB2 0.10 -0.01 0.01 -0.04 3.95 4.02 1sczA1 SER 333 HB3 0.12 0.07 -0.27 -0.04 3.93 3.80 1sczA1 THR 334 H 0.10 0.19 0.01 -0.55 8.28 8.03 1sczA1 THR 334 HA 0.13 0.21 0.85 -0.75 4.39 4.83 1sczA1 THR 334 HB 0.03 0.08 -0.04 -0.04 4.32 4.34 1sczA1 THR 334 HG23 0.15 -0.01 -0.12 -0.04 1.22 1.21 1sczA1 PRO 335 HA 0.02 0.05 0.43 -0.51 4.44 4.43 1sczA1 PRO 335 HB2 -0.03 0.08 -0.20 -0.04 2.28 2.10 1sczA1 PRO 335 HB3 0.01 -0.03 -0.07 -0.04 2.02 1.89 1sczA1 PRO 335 HG2 -0.01 -0.01 -0.08 -0.04 2.03 1.89 1sczA1 PRO 335 HG3 0.03 0.06 -0.09 -0.04 2.03 1.99 1sczA1 PRO 335 HD2 0.05 0.07 0.12 -0.04 3.68 3.88 1sczA1 PRO 335 HD3 0.16 0.16 -0.09 -0.04 3.65 3.83 1sczA1 ILE 336 H -0.01 0.11 0.07 -0.55 8.25 7.86 1sczA1 ILE 336 HA -0.04 0.14 0.74 -0.75 4.18 4.27 1sczA1 ILE 336 HB -0.02 0.00 0.00 -0.04 1.89 1.84 1sczA1 ILE 336 HG12 -0.03 0.21 -0.12 -0.04 1.49 1.51 1sczA1 ILE 336 HG13 -0.03 -0.03 0.04 -0.04 1.21 1.14 1sczA1 ILE 336 HG23 -0.02 -0.00 -0.08 -0.04 0.93 0.79 1sczA1 ILE 336 HD13 -0.02 -0.01 -0.01 -0.04 0.88 0.80 1sczA1 ILE 337 H -0.05 0.11 -0.01 -0.55 8.25 7.75 1sczA1 ILE 337 HA -0.08 -0.00 0.14 -0.75 4.18 3.49 1sczA1 ILE 337 HB -0.04 -0.02 -0.10 -0.04 1.89 1.69 1sczA1 ILE 337 HG12 -0.06 0.03 -0.36 -0.04 1.49 1.06 1sczA1 ILE 337 HG13 -0.06 -0.05 -0.17 -0.04 1.21 0.89 1sczA1 ILE 337 HG23 -0.04 -0.01 -0.48 -0.04 0.93 0.35 1sczA1 ILE 337 HD13 -0.05 -0.01 -0.32 -0.04 0.88 0.45 1sczA1 ASN 338 H -0.08 0.11 -0.05 -0.55 8.53 7.97 1sczA1 ASN 338 HA -0.03 0.15 0.59 -0.75 4.76 4.71 1sczA1 ASN 338 HB2 -0.06 -0.04 -0.01 -0.04 2.88 2.74 1sczA1 ASN 338 HB3 -0.06 -0.05 0.07 -0.04 2.79 2.72 1sczA1 ASN 338 HD21 -0.01 0.07 -0.04 -0.04 7.03 7.01 1sczA1 ASN 338 HD22 -0.02 -0.10 -0.08 -0.04 7.74 7.49 1sczA1 PRO 339 HA -0.01 0.06 0.39 -0.51 4.44 4.36 1sczA1 PRO 339 HB2 -0.01 0.01 0.02 -0.04 2.28 2.26 1sczA1 PRO 339 HB3 -0.01 0.02 0.05 -0.04 2.02 2.04 1sczA1 PRO 339 HG2 -0.01 -0.05 0.02 -0.04 2.03 1.95 1sczA1 PRO 339 HG3 -0.02 0.05 -0.03 -0.04 2.03 2.00 1sczA1 PRO 339 HD2 -0.01 0.05 0.16 -0.04 3.68 3.84 1sczA1 PRO 339 HD3 -0.02 0.44 0.33 -0.04 3.65 4.36 1sczA1 PRO 340 HA -0.00 0.02 0.32 -0.51 4.44 4.28 1sczA1 PRO 340 HB2 0.01 0.04 0.19 -0.04 2.28 2.48 1sczA1 PRO 340 HB3 0.01 -0.03 0.09 -0.04 2.02 2.05 1sczA1 PRO 340 HG2 0.03 0.07 -0.06 -0.04 2.03 2.02 1sczA1 PRO 340 HG3 0.02 -0.04 0.04 -0.04 2.03 2.01 1sczA1 PRO 340 HD2 0.01 0.16 0.35 -0.04 3.68 4.15 1sczA1 PRO 340 HD3 0.01 0.04 -0.03 -0.04 3.65 3.63 1sczA1 GLN 341 H -0.01 0.55 0.13 -0.55 8.47 8.60 1sczA1 GLN 341 HA 0.03 0.14 0.48 -0.75 4.36 4.26 1sczA1 GLN 341 HB2 -0.03 0.01 0.01 -0.04 2.15 2.09 1sczA1 GLN 341 HB3 0.01 -0.03 0.02 -0.04 2.02 1.98 1sczA1 GLN 341 HG2 0.02 0.07 -0.33 -0.04 2.40 2.12 1sczA1 GLN 341 HG3 0.00 0.01 -0.15 -0.04 2.39 2.21 1sczA1 GLN 341 HE21 0.01 -0.11 -0.11 -0.04 6.97 6.72 1sczA1 GLN 341 HE22 0.01 0.31 -0.13 -0.04 7.69 7.83 1sczA1 SER 342 H 0.04 0.35 0.27 -0.55 8.46 8.58 1sczA1 SER 342 HA -0.00 0.13 0.93 -0.75 4.49 4.79 1sczA1 SER 342 HB2 0.02 0.26 0.21 -0.04 3.95 4.40 1sczA1 SER 342 HB3 0.01 -0.19 0.19 -0.04 3.93 3.90 1sczA1 ALA 343 H -0.01 0.26 0.18 -0.55 8.40 8.29 1sczA1 ALA 343 HA -0.02 0.19 0.69 -0.75 4.34 4.44 1sczA1 ALA 343 HB3 0.09 0.01 0.02 -0.04 1.41 1.50 1sczA1 ILE 344 H -0.12 0.62 0.34 -0.55 8.25 8.54 1sczA1 ILE 344 HA -0.86 0.12 0.89 -0.75 4.18 3.57 1sczA1 ILE 344 HB -0.22 -0.03 -0.18 -0.04 1.89 1.41 1sczA1 ILE 344 HG12 -0.13 -0.05 -0.43 -0.04 1.49 0.85 1sczA1 ILE 344 HG13 -0.24 0.08 -0.13 -0.04 1.21 0.88 1sczA1 ILE 344 HG23 -0.09 0.01 -0.40 -0.04 0.93 0.41 1sczA1 ILE 344 HD13 -0.08 -0.01 -0.20 -0.04 0.88 0.55 1sczA1 LEU 345 H -0.36 0.76 0.42 -0.55 8.37 8.64 1sczA1 LEU 345 HA 0.09 0.28 1.14 -0.75 4.35 5.11 1sczA1 LEU 345 HB2 0.55 0.00 0.04 -0.04 1.64 2.19 1sczA1 LEU 345 HB3 0.25 -0.03 0.24 -0.04 1.64 2.06 1sczA1 LEU 345 HG 0.06 -0.04 -0.33 -0.04 1.64 1.28 1sczA1 LEU 345 HD13 0.16 0.04 -0.05 -0.04 0.93 1.05 1sczA1 LEU 345 HD23 0.16 -0.02 -0.09 -0.04 0.89 0.91 1sczA1 GLY 346 H 0.05 0.89 0.44 -0.55 8.43 9.27 1sczA1 GLY 346 HA2 -0.09 0.18 1.04 -0.51 4.01 4.63 1sczA1 GLY 346 HA3 -0.03 -0.02 0.36 -0.51 4.01 3.81 1sczA1 MET 347 H -0.19 0.73 0.49 -0.55 8.47 8.95 1sczA1 MET 347 HA -0.14 0.19 0.80 -0.75 4.52 4.62 1sczA1 MET 347 HB2 -0.15 -0.18 0.12 -0.04 2.15 1.90 1sczA1 MET 347 HB3 -0.25 0.04 0.08 -0.04 2.03 1.86 1sczA1 MET 347 HG2 -0.12 0.12 -0.06 -0.04 2.63 2.52 1sczA1 MET 347 HG3 -0.19 -0.07 -0.10 -0.04 2.56 2.16 1sczA1 MET 347 HE3 -0.06 0.01 -0.37 -0.04 2.10 1.63 1sczA1 HIS 348 H 0.01 0.28 0.18 -0.55 8.41 8.34 1sczA1 HIS 348 HA 0.01 -0.07 0.79 -0.75 4.63 4.62 1sczA1 HIS 348 HB2 0.07 0.10 0.08 -0.04 3.26 3.48 1sczA1 HIS 348 HB3 0.06 0.23 -0.07 -0.04 3.20 3.38 1sczA1 HIS 348 HD2 0.06 -0.08 -0.44 -0.04 6.97 6.46 1sczA1 HIS 348 HE1 0.13 0.03 -0.14 -0.04 7.75 7.72 1sczA1 ALA 349 H 0.14 0.79 0.21 -0.55 8.40 8.99 1sczA1 ALA 349 HA -0.03 -0.04 0.50 -0.75 4.34 4.02 1sczA1 ALA 349 HB3 0.02 0.00 -0.04 -0.04 1.41 1.36 1sczA1 ILE 350 H -0.07 0.10 0.16 -0.55 8.25 7.90 1sczA1 ILE 350 HA -0.05 0.26 0.63 -0.75 4.18 4.26 1sczA1 ILE 350 HB -0.10 -0.03 0.14 -0.04 1.89 1.86 1sczA1 ILE 350 HG12 -0.08 0.05 -0.12 -0.04 1.49 1.30 1sczA1 ILE 350 HG13 -0.14 0.00 -0.01 -0.04 1.21 1.02 1sczA1 ILE 350 HG23 -0.04 -0.01 -0.27 -0.04 0.93 0.57 1sczA1 ILE 350 HD13 -0.31 -0.02 -0.03 -0.04 0.88 0.48 1sczA1 LYS 351 H -0.05 0.84 0.31 -0.55 8.42 8.95 1sczA1 LYS 351 HA -0.02 0.13 1.01 -0.75 4.32 4.69 1sczA1 LYS 351 HB2 -0.03 0.01 0.03 -0.04 1.87 1.84 1sczA1 LYS 351 HB3 -0.01 0.04 -0.00 -0.04 1.79 1.78 1sczA1 LYS 351 HG2 -0.01 0.05 -0.42 -0.04 1.46 1.04 1sczA1 LYS 351 HG3 0.00 0.06 -0.24 -0.04 1.46 1.25 1sczA1 LYS 351 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 1sczA1 LYS 351 HD3 0.02 0.01 -0.08 -0.04 1.68 1.58 1sczA1 LYS 351 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.92 1sczA1 LYS 351 HE3 0.00 0.05 -0.04 -0.04 2.99 2.96 1sczA1 ASP 352 H -0.02 0.12 0.13 -0.55 8.40 8.08 1sczA1 ASP 352 HA -0.03 0.12 0.37 -0.75 4.63 4.34 1sczA1 ASP 352 HB2 -0.01 0.00 0.11 -0.04 2.71 2.77 1sczA1 ASP 352 HB3 -0.01 -0.01 -0.09 -0.04 2.70 2.55 1sczA1 ARG 353 H -0.03 0.51 0.42 -0.55 8.46 8.80 1sczA1 ARG 353 HA -0.02 0.14 0.73 -0.75 4.34 4.44 1sczA1 ARG 353 HB2 -0.04 0.08 -0.12 -0.04 1.90 1.77 1sczA1 ARG 353 HB3 -0.06 -0.05 0.09 -0.04 1.80 1.74 1sczA1 ARG 353 HG2 -0.04 0.01 -0.22 -0.04 1.67 1.38 1sczA1 ARG 353 HG3 -0.02 0.05 0.04 -0.04 1.67 1.70 1sczA1 ARG 353 HD2 0.00 -0.02 -0.03 -0.04 3.22 3.14 1sczA1 ARG 353 HD3 -0.01 0.01 -0.02 -0.04 3.22 3.16 1sczA1 PRO 354 HA -0.01 0.02 0.32 -0.51 4.44 4.26 1sczA1 PRO 354 HB2 -0.00 0.02 0.05 -0.04 2.28 2.30 1sczA1 PRO 354 HB3 -0.01 0.02 -0.03 -0.04 2.02 1.96 1sczA1 PRO 354 HG2 -0.00 0.05 0.05 -0.04 2.03 2.08 1sczA1 PRO 354 HG3 -0.01 0.01 0.01 -0.04 2.03 2.00 1sczA1 PRO 354 HD2 -0.01 0.12 0.20 -0.04 3.68 3.95 1sczA1 PRO 354 HD3 -0.01 0.16 0.19 -0.04 3.65 3.95 1sczA1 MET 355 H -0.01 0.66 0.38 -0.55 8.47 8.96 1sczA1 MET 355 HA -0.01 0.16 0.92 -0.75 4.52 4.84 1sczA1 MET 355 HB2 -0.01 0.04 0.04 -0.04 2.15 2.18 1sczA1 MET 355 HB3 -0.01 -0.02 0.04 -0.04 2.03 1.99 1sczA1 MET 355 HG2 -0.03 0.17 -0.42 -0.04 2.63 2.32 1sczA1 MET 355 HG3 -0.03 -0.09 -0.06 -0.04 2.56 2.34 1sczA1 MET 355 HE3 -0.02 -0.02 -0.06 -0.04 2.10 1.97 1sczA1 ALA 356 H -0.00 0.16 0.14 -0.55 8.40 8.14 1sczA1 ALA 356 HA -0.00 0.22 0.69 -0.75 4.34 4.50 1sczA1 ALA 356 HB3 0.00 -0.01 0.05 -0.04 1.41 1.42 1sczA1 VAL 357 H -0.00 1.02 0.29 -0.55 8.24 9.00 1sczA1 VAL 357 HA -0.00 0.13 0.94 -0.75 4.13 4.45 1sczA1 VAL 357 HB -0.00 0.03 0.07 -0.04 2.12 2.17 1sczA1 VAL 357 HG13 -0.00 0.00 -0.10 -0.04 0.97 0.82 1sczA1 VAL 357 HG23 -0.01 0.01 -0.28 -0.04 0.95 0.63 1sczA1 ASN 358 H 0.00 0.19 0.08 -0.55 8.53 8.25 1sczA1 ASN 358 HA 0.00 0.04 0.33 -0.75 4.76 4.38 1sczA1 ASN 358 HB2 0.00 0.14 -0.05 -0.04 2.88 2.94 1sczA1 ASN 358 HB3 0.00 0.02 0.19 -0.04 2.79 2.97 1sczA1 ASN 358 HD21 0.00 0.02 -0.04 -0.04 7.03 6.97 1sczA1 ASN 358 HD22 -0.00 0.04 -0.12 -0.04 7.74 7.62 1sczA1 GLY 359 H 0.00 0.05 -0.24 -0.55 8.43 7.70 1sczA1 GLY 359 HA2 0.00 -0.02 0.25 -0.51 4.01 3.73 1sczA1 GLY 359 HA3 0.00 0.12 0.45 -0.51 4.01 4.07 1sczA1 GLN 360 H -0.00 0.45 -0.53 -0.55 8.47 7.85 1sczA1 GLN 360 HA -0.00 0.17 0.94 -0.75 4.36 4.72 1sczA1 GLN 360 HB2 -0.00 0.09 -0.01 -0.04 2.15 2.19 1sczA1 GLN 360 HB3 -0.00 -0.01 0.03 -0.04 2.02 2.00 1sczA1 GLN 360 HG2 -0.00 0.13 -0.18 -0.04 2.40 2.31 1sczA1 GLN 360 HG3 -0.00 -0.03 -0.03 -0.04 2.39 2.28 1sczA1 GLN 360 HE21 0.00 -0.04 -0.03 -0.04 6.97 6.86 1sczA1 GLN 360 HE22 0.00 0.00 -0.20 -0.04 7.69 7.45 1sczA1 VAL 361 H -0.00 0.16 0.15 -0.55 8.24 8.00 1sczA1 VAL 361 HA -0.00 0.37 0.97 -0.75 4.13 4.71 1sczA1 VAL 361 HB -0.00 -0.01 -0.02 -0.04 2.12 2.05 1sczA1 VAL 361 HG13 -0.00 -0.01 0.11 -0.04 0.97 1.03 1sczA1 VAL 361 HG23 -0.00 -0.01 -0.19 -0.04 0.95 0.70 1sczA1 GLU 362 H -0.01 0.65 0.37 -0.55 8.60 9.06 1sczA1 GLU 362 HA -0.01 0.13 0.76 -0.75 4.29 4.42 1sczA1 GLU 362 HB2 -0.01 0.01 0.06 -0.04 2.09 2.12 1sczA1 GLU 362 HB3 -0.00 0.05 -0.16 -0.04 1.99 1.83 1sczA1 GLU 362 HG2 -0.01 0.01 -0.07 -0.04 2.34 2.24 1sczA1 GLU 362 HG3 -0.01 -0.02 -0.26 -0.04 2.34 2.01 1sczA1 ILE 363 H -0.01 0.16 0.12 -0.55 8.25 7.97 1sczA1 ILE 363 HA -0.01 0.14 0.51 -0.75 4.18 4.06 1sczA1 ILE 363 HB -0.01 0.00 0.10 -0.04 1.89 1.94 1sczA1 ILE 363 HG12 -0.01 0.02 -0.16 -0.04 1.49 1.29 1sczA1 ILE 363 HG13 -0.01 -0.05 -0.05 -0.04 1.21 1.06 1sczA1 ILE 363 HG23 -0.01 -0.01 -0.24 -0.04 0.93 0.63 1sczA1 ILE 363 HD13 -0.01 0.01 -0.05 -0.04 0.88 0.80 1sczA1 LEU 364 H -0.02 0.64 0.36 -0.55 8.37 8.80 1sczA1 LEU 364 HA -0.02 0.20 0.88 -0.75 4.35 4.66 1sczA1 LEU 364 HB2 -0.03 0.06 0.04 -0.04 1.64 1.67 1sczA1 LEU 364 HB3 -0.02 -0.05 -0.02 -0.04 1.64 1.50 1sczA1 LEU 364 HG -0.01 0.05 -0.41 -0.04 1.64 1.23 1sczA1 LEU 364 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.79 1sczA1 LEU 364 HD23 -0.01 0.02 -0.02 -0.04 0.89 0.84 1sczA1 PRO 365 HA -0.03 0.11 0.27 -0.51 4.44 4.29 1sczA1 PRO 365 HB2 -0.00 -0.09 0.10 -0.04 2.28 2.24 1sczA1 PRO 365 HB3 -0.01 0.09 -0.05 -0.04 2.02 2.02 1sczA1 PRO 365 HG2 0.00 0.02 0.02 -0.04 2.03 2.02 1sczA1 PRO 365 HG3 -0.01 0.10 -0.01 -0.04 2.03 2.07 1sczA1 PRO 365 HD2 -0.01 -0.08 0.20 -0.04 3.68 3.75 1sczA1 PRO 365 HD3 -0.01 0.22 0.22 -0.04 3.65 4.04 1sczA1 MET 366 H -0.06 0.67 0.26 -0.55 8.47 8.79 1sczA1 MET 366 HA -0.08 0.20 0.92 -0.75 4.52 4.81 1sczA1 MET 366 HB2 -0.16 0.11 0.10 -0.04 2.15 2.15 1sczA1 MET 366 HB3 -0.23 -0.05 -0.04 -0.04 2.03 1.67 1sczA1 MET 366 HG2 -0.07 0.13 -0.10 -0.04 2.63 2.55 1sczA1 MET 366 HG3 -0.10 0.02 -0.07 -0.04 2.56 2.36 1sczA1 MET 366 HE3 -0.08 -0.00 -0.22 -0.04 2.10 1.75 1sczA1 MET 367 H -0.11 0.41 0.36 -0.55 8.47 8.57 1sczA1 MET 367 HA -0.08 0.35 0.99 -0.75 4.52 5.02 1sczA1 MET 367 HB2 -0.04 -0.03 -0.14 -0.04 2.15 1.90 1sczA1 MET 367 HB3 -0.03 -0.05 0.08 -0.04 2.03 1.99 1sczA1 MET 367 HG2 0.05 0.15 -0.39 -0.04 2.63 2.41 1sczA1 MET 367 HG3 0.05 0.10 -0.13 -0.04 2.56 2.54 1sczA1 MET 367 HE3 -0.12 -0.02 -0.11 -0.04 2.10 1.81 1sczA1 TYR 368 H 0.06 0.29 0.21 -0.55 8.29 8.30 1sczA1 TYR 368 HA 0.03 0.13 0.94 -0.75 4.56 4.91 1sczA1 TYR 368 HB2 -0.13 0.25 0.27 -0.04 3.06 3.41 1sczA1 TYR 368 HB3 -0.08 -0.00 0.09 -0.04 2.98 2.95 1sczA1 TYR 368 HD2 -0.05 0.17 0.00 -0.04 7.15 7.23 1sczA1 TYR 368 HE2 -0.05 -0.02 -0.07 -0.04 6.85 6.67 1sczA1 LEU 369 H 0.27 0.75 0.43 -0.55 8.37 9.28 1sczA1 LEU 369 HA 0.25 0.27 1.00 -0.75 4.35 5.11 1sczA1 LEU 369 HB2 0.14 -0.09 -0.02 -0.04 1.64 1.63 1sczA1 LEU 369 HB3 0.12 0.02 -0.04 -0.04 1.64 1.70 1sczA1 LEU 369 HG 0.07 0.00 -0.31 -0.04 1.64 1.37 1sczA1 LEU 369 HD13 0.04 -0.01 -0.19 -0.04 0.93 0.74 1sczA1 LEU 369 HD23 -0.01 0.02 -0.11 -0.04 0.89 0.75 1sczA1 ALA 370 H 0.24 0.50 0.34 -0.55 8.40 8.93 1sczA1 ALA 370 HA 0.09 0.27 1.10 -0.75 4.34 5.04 1sczA1 ALA 370 HB3 0.30 -0.04 0.11 -0.04 1.41 1.74 1sczA1 LEU 371 H -0.10 0.71 0.35 -0.55 8.37 8.78 1sczA1 LEU 371 HA 0.06 0.35 1.22 -0.75 4.35 5.22 1sczA1 LEU 371 HB2 0.13 -0.05 -0.02 -0.04 1.64 1.66 1sczA1 LEU 371 HB3 0.04 -0.05 0.17 -0.04 1.64 1.76 1sczA1 LEU 371 HG 0.08 0.05 -0.32 -0.04 1.64 1.41 1sczA1 LEU 371 HD13 0.22 0.06 -0.13 -0.04 0.93 1.03 1sczA1 LEU 371 HD23 -0.09 -0.03 -0.06 -0.04 0.89 0.67 1sczA1 SER 372 H -0.01 0.43 0.28 -0.55 8.46 8.61 1sczA1 SER 372 HA -0.07 0.30 1.13 -0.75 4.49 5.10 1sczA1 SER 372 HB2 -0.05 -0.09 0.03 -0.04 3.95 3.80 1sczA1 SER 372 HB3 -0.08 -0.06 0.02 -0.04 3.93 3.77 1sczA1 TYR 373 H -0.33 0.54 0.41 -0.55 8.29 8.36 1sczA1 TYR 373 HA -0.06 0.27 0.99 -0.75 4.56 5.00 1sczA1 TYR 373 HB2 -0.05 0.05 0.01 -0.04 3.06 3.03 1sczA1 TYR 373 HB3 -0.08 0.00 -0.22 -0.04 2.98 2.64 1sczA1 TYR 373 HD2 -0.03 0.12 -0.31 -0.04 7.15 6.89 1sczA1 TYR 373 HE2 0.06 0.02 -0.21 -0.04 6.85 6.68 1sczA1 ASP 374 H 0.07 0.68 0.31 -0.55 8.40 8.91 1sczA1 ASP 374 HA -0.05 0.06 0.47 -0.75 4.63 4.36 1sczA1 ASP 374 HB2 -0.01 0.12 0.14 -0.04 2.71 2.92 1sczA1 ASP 374 HB3 0.01 0.03 0.30 -0.04 2.70 3.01 1sczA1 HIS 375 H 0.00 0.81 0.35 -0.55 8.41 9.02 1sczA1 HIS 375 HA 0.17 0.36 0.45 -0.75 4.63 4.85 1sczA1 HIS 375 HB2 -0.13 0.05 0.18 -0.04 3.26 3.32 1sczA1 HIS 375 HB3 -0.05 0.00 0.13 -0.04 3.20 3.25 1sczA1 HIS 375 HD2 0.00 0.02 -0.05 -0.04 6.97 6.89 1sczA1 HIS 375 HE1 0.08 -0.22 0.08 -0.04 7.75 7.64 1sczA1 ARG 376 H 0.01 -0.03 -0.40 -0.55 8.46 7.49 1sczA1 ARG 376 HA -0.07 0.08 0.40 -0.75 4.34 3.99 1sczA1 ARG 376 HB2 -0.02 -0.00 -0.01 -0.04 1.90 1.83 1sczA1 ARG 376 HB3 -0.03 0.05 0.02 -0.04 1.80 1.81 1sczA1 ARG 376 HG2 -0.01 0.06 0.02 -0.04 1.67 1.70 1sczA1 ARG 376 HG3 0.00 -0.14 0.05 -0.04 1.67 1.54 1sczA1 ARG 376 HD2 -0.01 -0.00 0.11 -0.04 3.22 3.27 1sczA1 ARG 376 HD3 -0.01 -0.06 0.09 -0.04 3.22 3.19 1sczA1 LEU 377 H -0.01 0.30 -0.22 -0.55 8.37 7.89 1sczA1 LEU 377 HA -0.04 0.18 0.88 -0.75 4.35 4.61 1sczA1 LEU 377 HB2 -0.04 -0.04 -0.10 -0.04 1.64 1.41 1sczA1 LEU 377 HB3 -0.01 0.05 0.07 -0.04 1.64 1.71 1sczA1 LEU 377 HG -0.04 -0.01 -0.25 -0.04 1.64 1.29 1sczA1 LEU 377 HD13 -0.10 -0.02 -0.01 -0.04 0.93 0.75 1sczA1 LEU 377 HD23 -0.09 -0.01 -0.18 -0.04 0.89 0.57 1sczA1 ILE 378 H 0.06 0.53 0.14 -0.55 8.25 8.44 1sczA1 ILE 378 HA -0.00 0.09 0.85 -0.75 4.18 4.36 1sczA1 ILE 378 HB 0.21 -0.00 -0.05 -0.04 1.89 2.00 1sczA1 ILE 378 HG12 -0.03 -0.03 -0.31 -0.04 1.49 1.08 1sczA1 ILE 378 HG13 0.01 -0.05 -0.32 -0.04 1.21 0.81 1sczA1 ILE 378 HG23 -0.22 0.01 -0.21 -0.04 0.93 0.46 1sczA1 ILE 378 HD13 -0.01 0.02 -0.05 -0.04 0.88 0.80 1sczA1 ASP 379 H -0.00 0.08 0.09 -0.55 8.40 8.01 1sczA1 ASP 379 HA 0.14 0.32 0.73 -0.75 4.63 5.07 1sczA1 ASP 379 HB2 0.08 -0.11 0.18 -0.04 2.71 2.82 1sczA1 ASP 379 HB3 -0.01 0.18 0.04 -0.04 2.70 2.87 1sczA1 GLY 380 H 0.18 0.21 0.16 -0.55 8.43 8.43 1sczA1 GLY 380 HA2 0.02 0.12 0.36 -0.51 4.01 4.00 1sczA1 GLY 380 HA3 0.07 0.10 0.35 -0.51 4.01 4.01 1sczA1 ARG 381 H 0.03 0.10 -0.11 -0.55 8.46 7.92 1sczA1 ARG 381 HA 0.00 0.11 0.42 -0.75 4.34 4.12 1sczA1 ARG 381 HB2 0.03 0.04 0.09 -0.04 1.90 2.02 1sczA1 ARG 381 HB3 0.04 -0.04 0.08 -0.04 1.80 1.83 1sczA1 ARG 381 HG2 0.08 0.03 -0.29 -0.04 1.67 1.44 1sczA1 ARG 381 HG3 0.05 0.02 0.00 -0.04 1.67 1.70 1sczA1 ARG 381 HD2 0.04 0.01 -0.00 -0.04 3.22 3.23 1sczA1 ARG 381 HD3 0.05 -0.01 -0.01 -0.04 3.22 3.20 1sczA1 GLU 382 H -0.02 0.08 -0.23 -0.55 8.60 7.88 1sczA1 GLU 382 HA -0.02 0.12 0.48 -0.75 4.29 4.11 1sczA1 GLU 382 HB2 -0.05 0.03 0.04 -0.04 2.09 2.07 1sczA1 GLU 382 HB3 0.07 0.05 0.02 -0.04 1.99 2.09 1sczA1 GLU 382 HG2 0.18 0.06 -0.02 -0.04 2.34 2.52 1sczA1 GLU 382 HG3 0.06 -0.11 0.04 -0.04 2.34 2.28 1sczA1 SER 383 H -0.28 0.49 -0.20 -0.55 8.46 7.92 1sczA1 SER 383 HA -0.38 0.07 0.37 -0.75 4.49 3.79 1sczA1 SER 383 HB2 -0.93 -0.00 -0.07 -0.04 3.95 2.91 1sczA1 SER 383 HB3 -1.39 0.06 -0.08 -0.04 3.93 2.48 1sczA1 VAL 384 H -0.16 0.49 -0.16 -0.55 8.24 7.86 1sczA1 VAL 384 HA -0.05 0.04 0.42 -0.75 4.13 3.78 1sczA1 VAL 384 HB -0.04 0.08 0.15 -0.04 2.12 2.28 1sczA1 VAL 384 HG13 0.00 -0.01 -0.13 -0.04 0.97 0.80 1sczA1 VAL 384 HG23 -0.02 0.02 0.06 -0.04 0.95 0.96 1sczA1 GLY 385 H -0.12 0.54 -0.13 -0.55 8.43 8.18 1sczA1 GLY 385 HA2 -0.00 0.00 0.40 -0.51 4.01 3.90 1sczA1 GLY 385 HA3 -0.05 0.10 0.30 -0.51 4.01 3.85 1sczA1 PHE 386 H -0.40 0.56 -0.31 -0.55 8.34 7.63 1sczA1 PHE 386 HA -0.43 0.04 0.41 -0.75 4.62 3.89 1sczA1 PHE 386 HB2 -0.63 0.08 0.10 -0.04 3.15 2.66 1sczA1 PHE 386 HB3 -0.30 0.10 0.12 -0.04 3.06 2.94 1sczA1 PHE 386 HD2 -0.05 0.04 -0.22 -0.04 7.28 7.00 1sczA1 PHE 386 HE2 -0.08 0.00 -0.25 -0.04 7.38 7.01 1sczA1 PHE 386 HZ -0.89 -0.00 -0.12 -0.04 7.32 6.27 1sczA1 LEU 387 H 0.04 0.48 -0.21 -0.55 8.37 8.13 1sczA1 LEU 387 HA 0.08 0.01 0.37 -0.75 4.35 4.06 1sczA1 LEU 387 HB2 0.09 0.11 0.04 -0.04 1.64 1.84 1sczA1 LEU 387 HB3 0.04 0.08 -0.00 -0.04 1.64 1.71 1sczA1 LEU 387 HG 0.08 -0.06 -0.19 -0.04 1.64 1.42 1sczA1 LEU 387 HD13 0.13 -0.02 -0.12 -0.04 0.93 0.89 1sczA1 LEU 387 HD23 0.08 0.02 -0.30 -0.04 0.89 0.64 1sczA1 VAL 388 H -0.02 0.60 -0.17 -0.55 8.24 8.10 1sczA1 VAL 388 HA 0.01 -0.01 0.44 -0.75 4.13 3.82 1sczA1 VAL 388 HB 0.01 0.11 0.15 -0.04 2.12 2.35 1sczA1 VAL 388 HG13 0.02 -0.02 -0.13 -0.04 0.97 0.81 1sczA1 VAL 388 HG23 0.02 0.01 0.03 -0.04 0.95 0.97 1sczA1 THR 389 H -0.05 0.52 -0.32 -0.55 8.28 7.88 1sczA1 THR 389 HA -0.01 0.00 0.37 -0.75 4.39 4.01 1sczA1 THR 389 HB -0.17 0.19 0.14 -0.04 4.32 4.44 1sczA1 THR 389 HG23 -0.06 -0.02 -0.17 -0.04 1.22 0.93 1sczA1 ILE 390 H -0.15 0.42 -0.23 -0.55 8.25 7.75 1sczA1 ILE 390 HA -0.07 0.02 0.32 -0.75 4.18 3.69 1sczA1 ILE 390 HB -0.04 0.13 0.09 -0.04 1.89 2.04 1sczA1 ILE 390 HG12 -0.18 -0.04 -0.23 -0.04 1.49 0.99 1sczA1 ILE 390 HG13 -0.44 0.19 -0.00 -0.04 1.21 0.92 1sczA1 ILE 390 HG23 0.02 -0.03 -0.22 -0.04 0.93 0.66 1sczA1 ILE 390 HD13 0.03 -0.02 -0.11 -0.04 0.88 0.74 1sczA1 LYS 391 H -0.01 0.58 -0.21 -0.55 8.42 8.23 1sczA1 LYS 391 HA 0.02 -0.04 0.33 -0.75 4.32 3.88 1sczA1 LYS 391 HB2 0.03 -0.01 0.07 -0.04 1.87 1.92 1sczA1 LYS 391 HB3 0.02 0.14 0.21 -0.04 1.79 2.11 1sczA1 LYS 391 HG2 0.02 -0.05 -0.26 -0.04 1.46 1.13 1sczA1 LYS 391 HG3 0.02 0.03 0.14 -0.04 1.46 1.61 1sczA1 LYS 391 HD2 0.03 -0.04 0.11 -0.04 1.69 1.75 1sczA1 LYS 391 HD3 0.02 0.01 0.06 -0.04 1.68 1.73 1sczA1 LYS 391 HE2 0.02 -0.03 0.05 -0.04 2.99 2.99 1sczA1 LYS 391 HE3 0.02 -0.03 0.01 -0.04 2.99 2.95 1sczA1 GLU 392 H 0.00 0.66 -0.15 -0.55 8.60 8.57 1sczA1 GLU 392 HA 0.01 -0.01 0.42 -0.75 4.29 3.96 1sczA1 GLU 392 HB2 0.00 0.11 0.11 -0.04 2.09 2.27 1sczA1 GLU 392 HB3 0.01 -0.06 0.00 -0.04 1.99 1.90 1sczA1 GLU 392 HG2 0.01 -0.08 0.03 -0.04 2.34 2.26 1sczA1 GLU 392 HG3 0.01 0.27 0.10 -0.04 2.34 2.68 1sczA1 LEU 393 H 0.00 0.59 -0.19 -0.55 8.37 8.23 1sczA1 LEU 393 HA 0.02 0.05 0.34 -0.75 4.35 4.01 1sczA1 LEU 393 HB2 0.01 0.08 0.06 -0.04 1.64 1.75 1sczA1 LEU 393 HB3 0.02 -0.08 0.01 -0.04 1.64 1.55 1sczA1 LEU 393 HG -0.02 0.22 0.03 -0.04 1.64 1.84 1sczA1 LEU 393 HD13 -0.05 -0.00 -0.07 -0.04 0.93 0.77 1sczA1 LEU 393 HD23 -0.01 -0.03 -0.17 -0.04 0.89 0.65 1sczA1 LEU 394 H 0.04 0.45 -0.35 -0.55 8.37 7.96 1sczA1 LEU 394 HA 0.11 0.05 0.60 -0.75 4.35 4.35 1sczA1 LEU 394 HB2 0.06 0.10 0.07 -0.04 1.64 1.83 1sczA1 LEU 394 HB3 0.11 -0.10 -0.06 -0.04 1.64 1.55 1sczA1 LEU 394 HG 0.10 0.26 -0.06 -0.04 1.64 1.90 1sczA1 LEU 394 HD13 0.08 -0.03 -0.15 -0.04 0.93 0.79 1sczA1 LEU 394 HD23 0.31 -0.02 -0.20 -0.04 0.89 0.93 1sczA1 GLU 395 H 0.03 0.55 -0.03 -0.55 8.60 8.61 1sczA1 GLU 395 HA 0.01 0.10 0.56 -0.75 4.29 4.20 1sczA1 GLU 395 HB2 0.01 0.09 0.14 -0.04 2.09 2.29 1sczA1 GLU 395 HB3 0.01 -0.09 0.17 -0.04 1.99 2.04 1sczA1 GLU 395 HG2 0.01 -0.01 0.16 -0.04 2.34 2.46 1sczA1 GLU 395 HG3 0.02 0.35 0.19 -0.04 2.34 2.85 1sczA1 ASP 396 H 0.03 0.25 -0.69 -0.55 8.40 7.44 1sczA1 ASP 396 HA 0.02 0.08 0.48 -0.75 4.63 4.46 1sczA1 ASP 396 HB2 0.02 0.11 -0.11 -0.04 2.71 2.69 1sczA1 ASP 396 HB3 0.02 0.04 0.13 -0.04 2.70 2.85 1sczA1 PRO 397 HA 0.09 0.26 0.50 -0.51 4.44 4.78 1sczA1 PRO 397 HB2 0.15 -0.03 0.01 -0.04 2.28 2.37 1sczA1 PRO 397 HB3 0.23 0.01 0.11 -0.04 2.02 2.32 1sczA1 PRO 397 HG2 0.13 -0.02 0.03 -0.04 2.03 2.12 1sczA1 PRO 397 HG3 0.16 0.15 0.12 -0.04 2.03 2.42 1sczA1 PRO 397 HD2 0.05 0.04 0.05 -0.04 3.68 3.78 1sczA1 PRO 397 HD3 0.03 0.30 -0.23 -0.04 3.65 3.71 1sczA1 THR 398 H 0.04 0.12 -0.45 -0.55 8.28 7.44 1sczA1 THR 398 HA 0.02 0.06 0.37 -0.75 4.39 4.09 1sczA1 THR 398 HB 0.02 0.05 -0.05 -0.04 4.32 4.30 1sczA1 THR 398 HG23 0.02 0.00 0.02 -0.04 1.22 1.21 1sczA1 ARG 399 H 0.02 0.68 -0.26 -0.55 8.46 8.35 1sczA1 ARG 399 HA 0.01 -0.02 0.40 -0.75 4.34 3.98 1sczA1 ARG 399 HB2 0.01 0.22 0.04 -0.04 1.90 2.13 1sczA1 ARG 399 HB3 0.00 -0.15 -0.00 -0.04 1.80 1.61 1sczA1 ARG 399 HG2 0.01 -0.07 0.01 -0.04 1.67 1.58 1sczA1 ARG 399 HG3 0.01 -0.07 0.04 -0.04 1.67 1.61 1sczA1 ARG 399 HD2 0.01 -0.02 0.05 -0.04 3.22 3.22 1sczA1 ARG 399 HD3 0.01 0.11 -0.15 -0.04 3.22 3.15 1sczA1 LEU 400 H 0.01 0.53 -0.32 -0.55 8.37 8.05 1sczA1 LEU 400 HA -0.02 0.04 0.43 -0.75 4.35 4.05 1sczA1 LEU 400 HB2 -0.00 0.17 0.15 -0.04 1.64 1.92 1sczA1 LEU 400 HB3 -0.02 -0.01 -0.01 -0.04 1.64 1.56 1sczA1 LEU 400 HG 0.01 -0.04 0.04 -0.04 1.64 1.61 1sczA1 LEU 400 HD13 0.01 -0.00 0.00 -0.04 0.93 0.89 1sczA1 LEU 400 HD23 -0.03 0.00 -0.04 -0.04 0.89 0.77 1sczA1 LEU 401 H -0.00 0.28 -0.23 -0.55 8.37 7.87 1sczA1 LEU 401 HA -0.02 0.09 0.48 -0.75 4.35 4.15 1sczA1 LEU 401 HB2 -0.01 -0.07 0.09 -0.04 1.64 1.61 1sczA1 LEU 401 HB3 -0.00 0.15 0.19 -0.04 1.64 1.94 1sczA1 LEU 401 HG -0.01 0.04 -0.32 -0.04 1.64 1.32 1sczA1 LEU 401 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.89 1sczA1 LEU 401 HD23 -0.00 -0.02 -0.02 -0.04 0.89 0.81 1sczA1 LEU 402 H -0.00 0.27 -0.03 -0.55 8.37 8.05 1sczA1 LEU 402 HA -0.01 0.09 0.47 -0.75 4.35 4.15 1sczA1 LEU 402 HB2 -0.00 -0.07 -0.00 -0.04 1.64 1.52 1sczA1 LEU 402 HB3 -0.00 0.01 -0.04 -0.04 1.64 1.57 1sczA1 LEU 402 HG 0.00 0.06 -0.01 -0.04 1.64 1.66 1sczA1 LEU 402 HD13 0.00 -0.02 -0.06 -0.04 0.93 0.81 1sczA1 LEU 402 HD23 -0.00 0.00 -0.06 -0.04 0.89 0.79 1sczA1 ASP 403 H -0.01 0.39 -0.33 -0.55 8.40 7.90 1sczA1 ASP 403 HA -0.02 0.02 0.28 -0.75 4.63 4.16 1sczA1 ASP 403 HB2 -0.02 0.05 -0.15 -0.04 2.71 2.55 1sczA1 ASP 403 HB3 -0.01 0.24 0.13 -0.04 2.70 3.01 1sczA1 VAL 404 H -0.01 0.17 -0.06 -0.55 8.24 7.79 1sczA1 VAL 404 HA -0.01 0.23 0.53 -0.75 4.13 4.13 1sczA1 VAL 404 HB -0.00 -0.02 0.00 -0.04 2.12 2.06 1sczA1 VAL 404 HG13 -0.00 0.05 -0.27 -0.04 0.97 0.70 1sczA1 VAL 404 HG23 0.00 -0.02 -0.07 -0.04 0.95 0.81