============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. TRP 5 1.040 34.571 35.930 37.990 -99.200 -91.000 TRP6 5 1.020 36.676 34.904 37.661 -99.200 -91.000 TYR 48 0.840 39.094 59.285 46.013 -99.200 -91.000 HIS 49 0.900 46.116 57.173 38.095 -99.200 -91.000 PHE 62 1.000 39.260 54.822 47.480 -99.200 -91.000 PHE 68 1.000 25.246 42.548 46.553 -99.200 -91.000 TYR 84 0.840 32.078 43.098 31.193 -99.200 -91.000 TRP 85 1.040 28.181 41.082 41.226 -99.200 -91.000 TRP6 85 1.020 30.060 40.524 42.541 -99.200 -91.000 PHE 87 1.000 26.130 32.921 40.393 -99.200 -91.000 TYR 98 0.840 23.779 37.713 40.179 -99.200 -91.000 PHE 104 1.000 27.682 33.195 45.698 -99.200 -91.000 TYR 111 0.840 27.732 39.588 59.088 -99.200 -91.000 TYR 120 0.840 25.582 43.903 70.210 -99.200 -91.000 TYR 126 0.840 38.304 48.458 61.080 -99.200 -91.000 TYR 130 0.840 51.046 46.502 53.701 -99.200 -91.000 PHE 145 1.000 30.595 41.688 55.635 -99.200 -91.000 TYR 153 0.840 20.264 40.070 51.685 -99.200 -91.000 PHE 157 1.000 34.676 45.541 49.373 -99.200 -91.000 PHE 159 1.000 39.573 50.020 49.263 -99.200 -91.000 TRP 161 1.040 45.758 57.724 52.283 -99.200 -91.000 TRP6 161 1.020 43.910 57.454 50.827 -99.200 -91.000 TYR 165 0.840 50.832 56.296 51.863 -99.200 -91.000 PHE 170 1.000 44.042 53.228 47.447 -99.200 -91.000 PHE 175 1.000 41.617 41.713 54.332 -99.200 -91.000 PHE 177 1.000 36.101 40.376 52.801 -99.200 -91.000 TYR 179 0.840 30.146 37.831 52.808 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uxbB1 THR 183 HA -0.65 -0.02 0.22 -0.75 4.39 3.19 1uxbB1 THR 183 HB -0.22 -0.00 0.02 -0.04 4.32 4.08 1uxbB1 THR 183 HG23 -0.49 -0.00 0.08 -0.04 1.22 0.76 1uxbB1 ARG 184 H -0.06 0.25 0.17 -0.55 8.46 8.27 1uxbB1 ARG 184 HA 0.12 0.14 0.79 -0.75 4.34 4.63 1uxbB1 ARG 184 HB2 -0.05 0.01 0.15 -0.04 1.90 1.97 1uxbB1 ARG 184 HB3 -0.02 -0.01 0.16 -0.04 1.80 1.90 1uxbB1 ARG 184 HG2 -0.06 0.02 0.12 -0.04 1.67 1.71 1uxbB1 ARG 184 HG3 -0.06 -0.02 0.02 -0.04 1.67 1.57 1uxbB1 ARG 184 HD2 -0.06 -0.02 0.05 -0.04 3.22 3.15 1uxbB1 ARG 184 HD3 -0.06 0.06 0.09 -0.04 3.22 3.27 1uxbB1 THR 185 H 0.04 0.15 -0.04 -0.55 8.28 7.88 1uxbB1 THR 185 HA 0.06 0.42 1.23 -0.75 4.39 5.35 1uxbB1 THR 185 HB -0.35 -0.09 0.13 -0.04 4.32 3.97 1uxbB1 THR 185 HG23 -0.35 0.00 -0.28 -0.04 1.22 0.56 1uxbB1 LEU 186 H -0.29 0.65 0.31 -0.55 8.37 8.49 1uxbB1 LEU 186 HA -0.91 0.15 0.77 -0.75 4.35 3.60 1uxbB1 LEU 186 HB2 -0.86 -0.00 0.12 -0.04 1.64 0.86 1uxbB1 LEU 186 HB3 -1.46 0.03 -0.12 -0.04 1.64 0.06 1uxbB1 LEU 186 HG -2.19 -0.01 -0.13 -0.04 1.64 -0.73 1uxbB1 LEU 186 HD13 -0.56 0.00 -0.10 -0.04 0.93 0.23 1uxbB1 LEU 186 HD23 -2.16 0.01 -0.16 -0.04 0.89 -1.46 1uxbB1 TRP 187 H -0.28 0.72 0.28 -0.55 7.97 8.14 1uxbB1 TRP 187 HA -0.08 0.24 0.84 -0.75 4.62 4.87 1uxbB1 TRP 187 HB2 0.03 0.03 0.23 -0.04 3.23 3.49 1uxbB1 TRP 187 HB3 -0.08 -0.03 -0.30 -0.04 3.23 2.77 1uxbB1 TRP 187 HD1 -0.14 0.20 -0.11 -0.04 7.22 7.13 1uxbB1 TRP 187 HE1 0.00 0.23 -0.30 -0.04 10.20 10.09 1uxbB1 TRP 187 HE3 0.02 0.00 -0.11 -0.04 7.59 7.46 1uxbB1 TRP 187 HZ2 0.02 0.06 -0.32 -0.04 7.44 7.15 1uxbB1 TRP 187 HZ3 0.02 -0.02 -0.06 -0.04 7.13 7.03 1uxbB1 TRP 187 HH2 0.01 -0.00 0.07 -0.04 7.19 7.23 1uxbB1 THR 188 H 0.22 0.35 0.32 -0.55 8.28 8.62 1uxbB1 THR 188 HA 0.26 0.33 0.93 -0.75 4.39 5.16 1uxbB1 THR 188 HB 0.07 0.03 0.27 -0.04 4.32 4.65 1uxbB1 THR 188 HG23 0.39 0.03 0.07 -0.04 1.22 1.67 1uxbB1 THR 189 H -1.49 -0.07 -0.23 -0.55 8.28 5.93 1uxbB1 THR 189 HA -2.64 0.05 0.18 -0.75 4.39 1.22 1uxbB1 THR 189 HB -0.42 0.17 0.16 -0.04 4.32 4.19 1uxbB1 THR 189 HG23 -0.05 0.02 -0.28 -0.04 1.22 0.87 1uxbB1 PRO 190 HA -0.25 0.21 0.70 -0.51 4.44 4.59 1uxbB1 PRO 190 HB2 -0.08 0.00 0.12 -0.04 2.28 2.28 1uxbB1 PRO 190 HB3 -0.15 -0.02 0.00 -0.04 2.02 1.81 1uxbB1 PRO 190 HG2 -0.14 0.02 -0.02 -0.04 2.03 1.85 1uxbB1 PRO 190 HG3 -0.02 -0.01 0.04 -0.04 2.03 2.00 1uxbB1 PRO 190 HD2 -0.61 0.36 0.20 -0.04 3.68 3.60 1uxbB1 PRO 190 HD3 -2.06 0.06 0.06 -0.04 3.65 1.68 1uxbB1 ASP 191 H -0.24 0.11 -0.29 -0.55 8.40 7.42 1uxbB1 ASP 191 HA -0.09 0.11 0.48 -0.75 4.63 4.37 1uxbB1 ASP 191 HB2 -0.10 -0.13 0.17 -0.04 2.71 2.61 1uxbB1 ASP 191 HB3 -0.12 0.05 0.09 -0.04 2.70 2.67 1uxbB1 THR 192 H -0.08 0.09 0.08 -0.55 8.28 7.82 1uxbB1 THR 192 HA -0.06 0.32 0.92 -0.75 4.39 4.81 1uxbB1 THR 192 HB -0.04 -0.01 0.14 -0.04 4.32 4.37 1uxbB1 THR 192 HG23 -0.04 0.01 -0.14 -0.04 1.22 1.02 1uxbB1 SER 193 H -0.12 0.03 -0.21 -0.55 8.46 7.62 1uxbB1 SER 193 HA -0.08 0.09 0.50 -0.75 4.49 4.25 1uxbB1 SER 193 HB2 -0.21 0.03 0.04 -0.04 3.95 3.77 1uxbB1 SER 193 HB3 -0.15 0.07 0.01 -0.04 3.93 3.82 1uxbB1 PRO 194 HA -0.05 0.01 0.19 -0.51 4.44 4.08 1uxbB1 PRO 194 HB2 -0.04 -0.02 0.10 -0.04 2.28 2.27 1uxbB1 PRO 194 HB3 -0.05 -0.03 -0.09 -0.04 2.02 1.81 1uxbB1 PRO 194 HG2 -0.06 0.05 0.07 -0.04 2.03 2.04 1uxbB1 PRO 194 HG3 -0.06 0.01 -0.04 -0.04 2.03 1.90 1uxbB1 PRO 194 HD2 -0.06 0.04 0.19 -0.04 3.68 3.81 1uxbB1 PRO 194 HD3 -0.06 0.24 0.30 -0.04 3.65 4.08 1uxbB1 ASN 195 H -0.02 0.33 0.55 -0.55 8.53 8.84 1uxbB1 ASN 195 HA 0.03 0.12 0.87 -0.75 4.76 5.03 1uxbB1 ASN 195 HB2 0.09 -0.09 0.23 -0.04 2.88 3.08 1uxbB1 ASN 195 HB3 0.01 0.18 -0.03 -0.04 2.79 2.92 1uxbB1 ASN 195 HD21 0.05 0.45 0.17 -0.04 7.03 7.66 1uxbB1 ASN 195 HD22 0.07 0.10 0.11 -0.04 7.74 7.98 1uxbB1 CYS 196 H -0.01 0.43 0.37 -0.55 8.50 8.73 1uxbB1 CYS 196 HA 0.00 0.35 1.15 -0.75 4.58 5.32 1uxbB1 CYS 196 HB2 0.01 -0.03 -0.24 -0.04 2.97 2.67 1uxbB1 CYS 196 HB3 -0.01 -0.07 -0.15 -0.04 2.97 2.69 1uxbB1 THR 197 H -0.01 0.84 0.29 -0.55 8.28 8.85 1uxbB1 THR 197 HA -0.03 0.01 0.96 -0.75 4.39 4.58 1uxbB1 THR 197 HB -0.01 0.18 0.19 -0.04 4.32 4.63 1uxbB1 THR 197 HG23 -0.01 0.01 -0.54 -0.04 1.22 0.64 1uxbB1 ILE 198 H -0.05 0.01 0.12 -0.55 8.25 7.79 1uxbB1 ILE 198 HA -0.03 0.28 0.87 -0.75 4.18 4.56 1uxbB1 ILE 198 HB -0.16 -0.13 0.09 -0.04 1.89 1.65 1uxbB1 ILE 198 HG12 -0.09 0.08 -0.17 -0.04 1.49 1.27 1uxbB1 ILE 198 HG13 -0.11 -0.10 -0.28 -0.04 1.21 0.68 1uxbB1 ILE 198 HG23 -0.48 0.04 -0.14 -0.04 0.93 0.32 1uxbB1 ILE 198 HD13 -0.55 0.01 -0.17 -0.04 0.88 0.14 1uxbB1 ALA 199 H -0.00 -0.11 0.22 -0.55 8.40 7.96 1uxbB1 ALA 199 HA 0.05 0.31 0.93 -0.75 4.34 4.88 1uxbB1 ALA 199 HB3 0.07 -0.01 0.07 -0.04 1.41 1.51 1uxbB1 GLN 200 H -0.02 0.01 0.23 -0.55 8.47 8.14 1uxbB1 GLN 200 HA -0.01 0.22 0.65 -0.75 4.36 4.46 1uxbB1 GLN 200 HB2 -0.02 0.05 0.08 -0.04 2.15 2.21 1uxbB1 GLN 200 HB3 -0.03 0.07 -0.07 -0.04 2.02 1.95 1uxbB1 GLN 200 HG2 -0.04 -0.18 -0.03 -0.04 2.40 2.12 1uxbB1 GLN 200 HG3 -0.04 0.14 -0.29 -0.04 2.39 2.16 1uxbB1 GLN 200 HE21 -0.04 -0.00 -0.04 -0.04 6.97 6.85 1uxbB1 GLN 200 HE22 -0.04 0.15 -0.15 -0.04 7.69 7.60 1uxbB1 ASP 201 H -0.02 0.16 0.09 -0.55 8.40 8.09 1uxbB1 ASP 201 HA -0.01 -0.02 0.33 -0.75 4.63 4.18 1uxbB1 ASP 201 HB2 -0.01 0.02 0.12 -0.04 2.71 2.80 1uxbB1 ASP 201 HB3 -0.01 0.01 0.09 -0.04 2.70 2.75 1uxbB1 LYS 202 H -0.01 0.09 0.05 -0.55 8.42 7.99 1uxbB1 LYS 202 HA -0.02 0.10 0.29 -0.75 4.32 3.93 1uxbB1 LYS 202 HB2 -0.02 0.08 -0.18 -0.04 1.87 1.71 1uxbB1 LYS 202 HB3 -0.02 0.03 0.10 -0.04 1.79 1.86 1uxbB1 LYS 202 HG2 0.01 -0.00 -0.16 -0.04 1.46 1.26 1uxbB1 LYS 202 HG3 0.00 -0.10 -0.12 -0.04 1.46 1.20 1uxbB1 LYS 202 HD2 0.00 -0.04 -0.06 -0.04 1.69 1.55 1uxbB1 LYS 202 HD3 -0.00 0.15 -0.03 -0.04 1.68 1.76 1uxbB1 LYS 202 HE2 0.05 -0.01 -0.01 -0.04 2.99 2.98 1uxbB1 LYS 202 HE3 0.03 -0.06 -0.03 -0.04 2.99 2.90 1uxbB1 ASP 203 H -0.04 0.16 0.20 -0.55 8.40 8.17 1uxbB1 ASP 203 HA -0.07 0.20 0.71 -0.75 4.63 4.71 1uxbB1 ASP 203 HB2 -0.07 0.24 0.21 -0.04 2.71 3.05 1uxbB1 ASP 203 HB3 -0.05 0.01 -0.02 -0.04 2.70 2.59 1uxbB1 SER 204 H -0.05 0.31 -0.04 -0.55 8.46 8.13 1uxbB1 SER 204 HA -0.06 0.13 0.84 -0.75 4.49 4.65 1uxbB1 SER 204 HB2 -0.07 0.14 -0.05 -0.04 3.95 3.93 1uxbB1 SER 204 HB3 -0.11 0.00 -0.20 -0.04 3.93 3.58 1uxbB1 LYS 205 H -0.03 0.84 0.30 -0.55 8.42 8.97 1uxbB1 LYS 205 HA -0.02 -0.01 0.93 -0.75 4.32 4.47 1uxbB1 LYS 205 HB2 -0.05 0.07 -0.37 -0.04 1.87 1.48 1uxbB1 LYS 205 HB3 -0.03 -0.03 0.10 -0.04 1.79 1.79 1uxbB1 LYS 205 HG2 -0.05 0.04 -0.12 -0.04 1.46 1.29 1uxbB1 LYS 205 HG3 -0.02 -0.10 -0.49 -0.04 1.46 0.81 1uxbB1 LYS 205 HD2 -0.03 -0.11 -0.09 -0.04 1.69 1.41 1uxbB1 LYS 205 HD3 -0.08 0.07 -0.32 -0.04 1.68 1.31 1uxbB1 LYS 205 HE2 -0.08 0.09 -0.17 -0.04 2.99 2.78 1uxbB1 LYS 205 HE3 -0.04 0.04 -0.23 -0.04 2.99 2.72 1uxbB1 LEU 206 H 0.01 0.14 -0.01 -0.55 8.37 7.96 1uxbB1 LEU 206 HA 0.02 0.18 0.87 -0.75 4.35 4.67 1uxbB1 LEU 206 HB2 0.04 -0.07 -0.05 -0.04 1.64 1.51 1uxbB1 LEU 206 HB3 0.04 -0.01 0.06 -0.04 1.64 1.70 1uxbB1 LEU 206 HG 0.05 0.05 -0.46 -0.04 1.64 1.24 1uxbB1 LEU 206 HD13 -0.06 0.03 -0.11 -0.04 0.93 0.75 1uxbB1 LEU 206 HD23 0.11 -0.01 -0.16 -0.04 0.89 0.78 1uxbB1 THR 207 H 0.04 0.61 0.17 -0.55 8.28 8.54 1uxbB1 THR 207 HA 0.03 0.24 0.88 -0.75 4.39 4.79 1uxbB1 THR 207 HB 0.04 -0.11 0.07 -0.04 4.32 4.28 1uxbB1 THR 207 HG23 -0.00 0.04 -0.15 -0.04 1.22 1.06 1uxbB1 LEU 208 H 0.19 0.26 0.14 -0.55 8.37 8.42 1uxbB1 LEU 208 HA 0.21 0.36 1.01 -0.75 4.35 5.16 1uxbB1 LEU 208 HB2 0.20 -0.02 -0.20 -0.04 1.64 1.58 1uxbB1 LEU 208 HB3 0.42 -0.03 -0.01 -0.04 1.64 1.98 1uxbB1 LEU 208 HG 0.55 0.01 -0.37 -0.04 1.64 1.78 1uxbB1 LEU 208 HD13 0.40 0.03 -0.13 -0.04 0.93 1.18 1uxbB1 LEU 208 HD23 0.37 -0.01 -0.17 -0.04 0.89 1.03 1uxbB1 VAL 209 H 0.23 0.59 0.31 -0.55 8.24 8.82 1uxbB1 VAL 209 HA 0.34 0.19 1.02 -0.75 4.13 4.92 1uxbB1 VAL 209 HB 0.17 -0.04 0.13 -0.04 2.12 2.34 1uxbB1 VAL 209 HG13 0.20 0.00 -0.15 -0.04 0.97 0.99 1uxbB1 VAL 209 HG23 0.34 -0.00 -0.24 -0.04 0.95 1.01 1uxbB1 LEU 210 H 0.14 0.83 0.32 -0.55 8.37 9.11 1uxbB1 LEU 210 HA 0.13 0.21 0.91 -0.75 4.35 4.84 1uxbB1 LEU 210 HB2 0.15 -0.06 0.19 -0.04 1.64 1.88 1uxbB1 LEU 210 HB3 0.35 0.01 -0.03 -0.04 1.64 1.92 1uxbB1 LEU 210 HG 0.61 -0.01 -0.22 -0.04 1.64 1.98 1uxbB1 LEU 210 HD13 0.56 0.01 -0.11 -0.04 0.93 1.34 1uxbB1 LEU 210 HD23 0.39 0.02 -0.17 -0.04 0.89 1.09 1uxbB1 THR 211 H 0.01 0.74 0.29 -0.55 8.28 8.77 1uxbB1 THR 211 HA 0.10 0.30 1.16 -0.75 4.39 5.20 1uxbB1 THR 211 HB -0.03 0.00 0.16 -0.04 4.32 4.41 1uxbB1 THR 211 HG23 -0.04 0.00 -0.10 -0.04 1.22 1.04 1uxbB1 LYS 212 H 0.06 0.68 0.33 -0.55 8.42 8.93 1uxbB1 LYS 212 HA -0.28 0.10 0.73 -0.75 4.32 4.13 1uxbB1 LYS 212 HB2 -1.07 -0.00 0.05 -0.04 1.87 0.80 1uxbB1 LYS 212 HB3 -0.30 -0.03 0.24 -0.04 1.79 1.66 1uxbB1 LYS 212 HG2 -0.28 -0.25 -0.06 -0.04 1.46 0.83 1uxbB1 LYS 212 HG3 -0.42 0.17 0.00 -0.04 1.46 1.18 1uxbB1 LYS 212 HD2 -0.86 0.03 -0.16 -0.04 1.69 0.65 1uxbB1 LYS 212 HD3 -0.42 -0.05 -0.01 -0.04 1.68 1.16 1uxbB1 LYS 212 HE2 -0.22 -0.16 0.00 -0.04 2.99 2.57 1uxbB1 LYS 212 HE3 -0.21 -0.09 0.01 -0.04 2.99 2.66 1uxbB1 CYS 213 H -0.19 0.76 0.31 -0.55 8.50 8.83 1uxbB1 CYS 213 HA -0.10 0.12 0.85 -0.75 4.58 4.69 1uxbB1 CYS 213 HB2 -0.11 0.06 0.19 -0.04 2.97 3.06 1uxbB1 CYS 213 HB3 -0.08 -0.06 0.16 -0.04 2.97 2.95 1uxbB1 GLY 214 H -0.15 0.18 -0.23 -0.55 8.43 7.69 1uxbB1 GLY 214 HA2 -0.12 0.04 0.31 -0.51 4.01 3.74 1uxbB1 GLY 214 HA3 -0.10 0.01 0.43 -0.51 4.01 3.84 1uxbB1 SER 215 H -0.09 0.14 0.23 -0.55 8.46 8.20 1uxbB1 SER 215 HA -0.10 0.11 0.47 -0.75 4.49 4.21 1uxbB1 SER 215 HB2 -0.06 0.01 0.03 -0.04 3.95 3.88 1uxbB1 SER 215 HB3 -0.06 0.04 0.15 -0.04 3.93 4.02 1uxbB1 GLN 216 H -0.13 0.38 -0.49 -0.55 8.47 7.69 1uxbB1 GLN 216 HA -0.16 0.23 1.00 -0.75 4.36 4.68 1uxbB1 GLN 216 HB2 -0.10 0.01 0.03 -0.04 2.15 2.05 1uxbB1 GLN 216 HB3 -0.13 0.01 -0.15 -0.04 2.02 1.71 1uxbB1 GLN 216 HG2 -0.05 0.02 -0.18 -0.04 2.40 2.14 1uxbB1 GLN 216 HG3 -0.05 -0.04 -0.18 -0.04 2.39 2.08 1uxbB1 GLN 216 HE21 -0.02 -0.01 -0.05 -0.04 6.97 6.85 1uxbB1 GLN 216 HE22 -0.04 -0.03 -0.06 -0.04 7.69 7.52 1uxbB1 ILE 217 H -0.49 0.68 0.28 -0.55 8.25 8.17 1uxbB1 ILE 217 HA -0.32 0.16 0.93 -0.75 4.18 4.20 1uxbB1 ILE 217 HB -1.70 -0.07 0.03 -0.04 1.89 0.11 1uxbB1 ILE 217 HG12 -0.52 -0.01 -0.26 -0.04 1.49 0.66 1uxbB1 ILE 217 HG13 -0.29 0.12 -0.15 -0.04 1.21 0.85 1uxbB1 ILE 217 HG23 -0.16 0.00 -0.27 -0.04 0.93 0.47 1uxbB1 ILE 217 HD13 -0.42 0.07 -0.16 -0.04 0.88 0.33 1uxbB1 LEU 218 H -0.17 0.76 0.33 -0.55 8.37 8.75 1uxbB1 LEU 218 HA -0.18 0.14 0.86 -0.75 4.35 4.42 1uxbB1 LEU 218 HB2 -0.10 -0.03 0.07 -0.04 1.64 1.54 1uxbB1 LEU 218 HB3 -0.09 -0.00 0.22 -0.04 1.64 1.73 1uxbB1 LEU 218 HG -0.09 0.01 -0.23 -0.04 1.64 1.30 1uxbB1 LEU 218 HD13 -0.09 0.03 0.00 -0.04 0.93 0.84 1uxbB1 LEU 218 HD23 -0.04 -0.02 -0.04 -0.04 0.89 0.74 1uxbB1 ALA 219 H -0.40 0.81 0.41 -0.55 8.40 8.67 1uxbB1 ALA 219 HA -0.09 0.40 1.21 -0.75 4.34 5.10 1uxbB1 ALA 219 HB3 -0.79 -0.03 -0.10 -0.04 1.41 0.45 1uxbB1 ASN 220 H 0.05 0.51 0.38 -0.55 8.53 8.93 1uxbB1 ASN 220 HA 0.02 0.26 1.00 -0.75 4.76 5.28 1uxbB1 ASN 220 HB2 0.03 -0.00 -0.10 -0.04 2.88 2.77 1uxbB1 ASN 220 HB3 0.09 -0.07 0.10 -0.04 2.79 2.88 1uxbB1 ASN 220 HD21 0.07 -0.04 -0.14 -0.04 7.03 6.87 1uxbB1 ASN 220 HD22 0.03 0.01 -0.10 -0.04 7.74 7.64 1uxbB1 VAL 221 H 0.19 0.58 0.36 -0.55 8.24 8.81 1uxbB1 VAL 221 HA 0.13 0.44 1.14 -0.75 4.13 5.09 1uxbB1 VAL 221 HB 0.24 -0.04 -0.28 -0.04 2.12 2.00 1uxbB1 VAL 221 HG13 0.36 0.03 -0.10 -0.04 0.97 1.22 1uxbB1 VAL 221 HG23 -0.30 -0.01 -0.11 -0.04 0.95 0.49 1uxbB1 SER 222 H 0.08 0.68 0.40 -0.55 8.46 9.07 1uxbB1 SER 222 HA 0.14 0.16 0.41 -0.75 4.49 4.45 1uxbB1 SER 222 HB2 0.07 0.12 -0.04 -0.04 3.95 4.07 1uxbB1 SER 222 HB3 0.10 -0.02 -0.11 -0.04 3.93 3.85 1uxbB1 LEU 223 H 0.08 0.23 0.16 -0.55 8.37 8.29 1uxbB1 LEU 223 HA 0.02 0.29 1.02 -0.75 4.35 4.94 1uxbB1 LEU 223 HB2 -0.00 -0.00 -0.24 -0.04 1.64 1.36 1uxbB1 LEU 223 HB3 0.00 -0.03 -0.04 -0.04 1.64 1.53 1uxbB1 LEU 223 HG -0.02 0.04 -0.41 -0.04 1.64 1.21 1uxbB1 LEU 223 HD13 -0.03 0.03 -0.20 -0.04 0.93 0.69 1uxbB1 LEU 223 HD23 -0.39 -0.01 -0.21 -0.04 0.89 0.25 1uxbB1 ILE 224 H 0.00 0.65 0.26 -0.55 8.25 8.62 1uxbB1 ILE 224 HA 0.04 0.14 1.05 -0.75 4.18 4.65 1uxbB1 ILE 224 HB -0.01 -0.04 0.21 -0.04 1.89 2.00 1uxbB1 ILE 224 HG12 0.00 0.01 0.03 -0.04 1.49 1.50 1uxbB1 ILE 224 HG13 0.01 -0.05 -0.29 -0.04 1.21 0.83 1uxbB1 ILE 224 HG23 -0.01 -0.00 -0.17 -0.04 0.93 0.71 1uxbB1 ILE 224 HD13 -0.01 0.01 -0.05 -0.04 0.88 0.79 1uxbB1 VAL 225 H 0.09 0.70 0.29 -0.55 8.24 8.77 1uxbB1 VAL 225 HA -0.06 0.04 1.00 -0.75 4.13 4.35 1uxbB1 VAL 225 HB 0.10 0.12 0.15 -0.04 2.12 2.45 1uxbB1 VAL 225 HG13 -0.05 -0.09 -0.23 -0.04 0.97 0.57 1uxbB1 VAL 225 HG23 -0.18 -0.00 -0.11 -0.04 0.95 0.62 1uxbB1 VAL 226 H -0.12 0.56 0.33 -0.55 8.24 8.47 1uxbB1 VAL 226 HA -0.29 0.20 0.92 -0.75 4.13 4.20 1uxbB1 VAL 226 HB -0.17 -0.03 0.07 -0.04 2.12 1.95 1uxbB1 VAL 226 HG13 -0.07 0.01 -0.16 -0.04 0.97 0.70 1uxbB1 VAL 226 HG23 -0.12 0.01 -0.18 -0.04 0.95 0.62 1uxbB1 ALA 227 H -0.19 0.37 0.28 -0.55 8.40 8.32 1uxbB1 ALA 227 HA -0.29 0.14 0.66 -0.75 4.34 4.10 1uxbB1 ALA 227 HB3 -0.12 0.02 -0.04 -0.04 1.41 1.23 1uxbB1 GLY 228 H -0.02 0.17 0.14 -0.55 8.43 8.17 1uxbB1 GLY 228 HA2 -0.04 0.09 0.36 -0.51 4.01 3.91 1uxbB1 GLY 228 HA3 -0.05 0.05 0.58 -0.51 4.01 4.08 1uxbB1 LYS 229 H -0.12 0.13 0.15 -0.55 8.42 8.03 1uxbB1 LYS 229 HA -0.18 0.10 0.34 -0.75 4.32 3.83 1uxbB1 LYS 229 HB2 -0.24 0.01 0.15 -0.04 1.87 1.75 1uxbB1 LYS 229 HB3 -0.53 -0.06 0.09 -0.04 1.79 1.26 1uxbB1 LYS 229 HG2 -1.09 0.05 -0.20 -0.04 1.46 0.18 1uxbB1 LYS 229 HG3 -0.33 0.01 0.06 -0.04 1.46 1.17 1uxbB1 LYS 229 HD2 -0.20 -0.01 0.03 -0.04 1.69 1.47 1uxbB1 LYS 229 HD3 -0.48 0.00 -0.01 -0.04 1.68 1.15 1uxbB1 LYS 229 HE2 -0.22 0.01 -0.01 -0.04 2.99 2.73 1uxbB1 LYS 229 HE3 -0.13 -0.01 0.01 -0.04 2.99 2.83 1uxbB1 TYR 230 H -0.10 0.05 -0.32 -0.55 8.29 7.36 1uxbB1 TYR 230 HA -0.02 0.24 0.64 -0.75 4.56 4.67 1uxbB1 TYR 230 HB2 -0.49 -0.05 -0.05 -0.04 3.06 2.44 1uxbB1 TYR 230 HB3 -0.59 0.04 0.01 -0.04 2.98 2.40 1uxbB1 TYR 230 HD2 -0.03 -0.03 -0.12 -0.04 7.15 6.92 1uxbB1 TYR 230 HE2 0.09 0.03 -0.09 -0.04 6.85 6.84 1uxbB1 HIS 231 H 0.07 0.43 -0.43 -0.55 8.41 7.94 1uxbB1 HIS 231 HA -0.01 0.07 0.29 -0.75 4.63 4.22 1uxbB1 HIS 231 HB2 -0.04 -0.10 -0.37 -0.04 3.26 2.71 1uxbB1 HIS 231 HB3 -0.03 0.07 -0.07 -0.04 3.20 3.12 1uxbB1 HIS 231 HD2 -0.01 0.20 -0.13 -0.04 6.97 6.98 1uxbB1 HIS 231 HE1 -0.02 -0.05 -0.04 -0.04 7.75 7.60 1uxbB1 ILE 232 H -0.06 0.20 -0.13 -0.55 8.25 7.72 1uxbB1 ILE 232 HA -0.19 0.14 0.59 -0.75 4.18 3.97 1uxbB1 ILE 232 HB -0.10 -0.02 -0.01 -0.04 1.89 1.72 1uxbB1 ILE 232 HG12 -0.47 -0.05 -0.17 -0.04 1.49 0.77 1uxbB1 ILE 232 HG13 -0.20 0.00 -0.10 -0.04 1.21 0.87 1uxbB1 ILE 232 HG23 -0.09 0.00 -0.29 -0.04 0.93 0.51 1uxbB1 ILE 232 HD13 -0.51 0.05 -0.22 -0.04 0.88 0.15 1uxbB1 ILE 233 H -0.06 0.85 0.10 -0.55 8.25 8.59 1uxbB1 ILE 233 HA 0.10 0.21 0.72 -0.75 4.18 4.45 1uxbB1 ILE 233 HB -0.08 -0.06 0.06 -0.04 1.89 1.77 1uxbB1 ILE 233 HG12 -0.04 0.11 -0.13 -0.04 1.49 1.39 1uxbB1 ILE 233 HG13 -0.51 -0.02 -0.12 -0.04 1.21 0.52 1uxbB1 ILE 233 HG23 0.29 -0.00 -0.13 -0.04 0.93 1.05 1uxbB1 ILE 233 HD13 0.24 0.02 -0.26 -0.04 0.88 0.83 1uxbB1 ASN 234 H 0.12 0.34 0.05 -0.55 8.53 8.49 1uxbB1 ASN 234 HA 0.09 0.16 0.81 -0.75 4.76 5.07 1uxbB1 ASN 234 HB2 0.03 0.05 -0.09 -0.04 2.88 2.83 1uxbB1 ASN 234 HB3 0.04 0.05 0.18 -0.04 2.79 3.02 1uxbB1 ASN 234 HD21 0.02 0.06 0.00 -0.04 7.03 7.07 1uxbB1 ASN 234 HD22 0.01 0.07 -0.00 -0.04 7.74 7.78 1uxbB1 ASN 235 H 0.16 0.77 0.17 -0.55 8.53 9.09 1uxbB1 ASN 235 HA 0.14 0.25 0.32 -0.75 4.76 4.72 1uxbB1 ASN 235 HB2 0.14 -0.10 0.08 -0.04 2.88 2.97 1uxbB1 ASN 235 HB3 0.12 0.04 0.10 -0.04 2.79 3.00 1uxbB1 ASN 235 HD21 0.53 0.43 0.09 -0.04 7.03 8.04 1uxbB1 ASN 235 HD22 0.22 0.24 0.05 -0.04 7.74 8.21 1uxbB1 LYS 236 H 0.07 0.02 -0.29 -0.55 8.42 7.67 1uxbB1 LYS 236 HA 0.03 0.14 0.48 -0.75 4.32 4.22 1uxbB1 LYS 236 HB2 0.03 -0.08 0.04 -0.04 1.87 1.82 1uxbB1 LYS 236 HB3 0.03 0.05 -0.02 -0.04 1.79 1.80 1uxbB1 LYS 236 HG2 0.03 0.05 -0.06 -0.04 1.46 1.44 1uxbB1 LYS 236 HG3 0.05 -0.04 -0.09 -0.04 1.46 1.33 1uxbB1 LYS 236 HD2 0.03 -0.02 -0.03 -0.04 1.69 1.63 1uxbB1 LYS 236 HD3 0.02 0.02 -0.03 -0.04 1.68 1.65 1uxbB1 LYS 236 HE2 0.03 0.02 -0.05 -0.04 2.99 2.95 1uxbB1 LYS 236 HE3 0.03 -0.01 -0.06 -0.04 2.99 2.91 1uxbB1 THR 237 H 0.05 -0.04 -0.19 -0.55 8.28 7.54 1uxbB1 THR 237 HA 0.02 0.11 0.47 -0.75 4.39 4.24 1uxbB1 THR 237 HB 0.03 0.07 0.12 -0.04 4.32 4.51 1uxbB1 THR 237 HG23 0.01 0.00 -0.07 -0.04 1.22 1.13 1uxbB1 ASN 238 H 0.06 0.44 -0.07 -0.55 8.53 8.41 1uxbB1 ASN 238 HA 0.03 0.17 0.84 -0.75 4.76 5.06 1uxbB1 ASN 238 HB2 0.08 0.05 0.23 -0.04 2.88 3.21 1uxbB1 ASN 238 HB3 0.04 -0.08 0.15 -0.04 2.79 2.86 1uxbB1 ASN 238 HD21 0.00 -0.02 -0.06 -0.04 7.03 6.91 1uxbB1 ASN 238 HD22 0.01 -0.02 0.02 -0.04 7.74 7.71 1uxbB1 PRO 239 HA 0.06 0.08 0.49 -0.51 4.44 4.56 1uxbB1 PRO 239 HB2 0.01 -0.05 -0.02 -0.04 2.28 2.19 1uxbB1 PRO 239 HB3 0.02 0.01 0.12 -0.04 2.02 2.12 1uxbB1 PRO 239 HG2 0.02 -0.04 0.03 -0.04 2.03 2.00 1uxbB1 PRO 239 HG3 0.03 0.32 0.07 -0.04 2.03 2.41 1uxbB1 PRO 239 HD2 0.02 0.01 0.06 -0.04 3.68 3.74 1uxbB1 PRO 239 HD3 0.03 0.23 -0.59 -0.04 3.65 3.28 1uxbB1 GLU 240 H 0.02 0.03 -0.45 -0.55 8.60 7.66 1uxbB1 GLU 240 HA -0.02 0.13 0.42 -0.75 4.29 4.07 1uxbB1 GLU 240 HB2 -0.00 -0.00 0.06 -0.04 2.09 2.10 1uxbB1 GLU 240 HB3 0.00 -0.01 0.04 -0.04 1.99 1.98 1uxbB1 GLU 240 HG2 0.03 0.07 -0.32 -0.04 2.34 2.08 1uxbB1 GLU 240 HG3 0.01 -0.01 -0.06 -0.04 2.34 2.23 1uxbB1 ILE 241 H 0.07 0.33 -0.25 -0.55 8.25 7.85 1uxbB1 ILE 241 HA 0.10 0.03 0.60 -0.75 4.18 4.15 1uxbB1 ILE 241 HB 0.26 0.07 0.21 -0.04 1.89 2.39 1uxbB1 ILE 241 HG12 0.05 -0.00 -0.01 -0.04 1.49 1.49 1uxbB1 ILE 241 HG13 0.06 -0.08 0.05 -0.04 1.21 1.20 1uxbB1 ILE 241 HG23 0.46 0.01 -0.08 -0.04 0.93 1.27 1uxbB1 ILE 241 HD13 -0.02 0.00 0.05 -0.04 0.88 0.88 1uxbB1 LYS 242 H -0.18 0.19 0.26 -0.55 8.42 8.14 1uxbB1 LYS 242 HA -1.47 0.19 0.93 -0.75 4.32 3.21 1uxbB1 LYS 242 HB2 -0.32 -0.00 0.04 -0.04 1.87 1.55 1uxbB1 LYS 242 HB3 -0.57 0.03 0.23 -0.04 1.79 1.44 1uxbB1 LYS 242 HG2 -0.16 0.06 -0.49 -0.04 1.46 0.82 1uxbB1 LYS 242 HG3 -0.19 -0.05 -0.02 -0.04 1.46 1.16 1uxbB1 LYS 242 HD2 -0.46 0.16 0.08 -0.04 1.69 1.43 1uxbB1 LYS 242 HD3 -0.39 0.04 -0.00 -0.04 1.68 1.29 1uxbB1 LYS 242 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 1uxbB1 LYS 242 HE3 -0.07 -0.05 -0.02 -0.04 2.99 2.82 1uxbB1 SER 243 H -0.24 0.18 0.19 -0.55 8.46 8.05 1uxbB1 SER 243 HA -0.36 0.16 0.58 -0.75 4.49 4.11 1uxbB1 SER 243 HB2 -0.17 0.10 0.18 -0.04 3.95 4.03 1uxbB1 SER 243 HB3 -0.27 0.09 -0.01 -0.04 3.93 3.69 1uxbB1 PHE 244 H -0.32 0.66 0.39 -0.55 8.34 8.51 1uxbB1 PHE 244 HA -0.15 0.09 0.47 -0.75 4.62 4.27 1uxbB1 PHE 244 HB2 -0.52 -0.01 0.12 -0.04 3.15 2.70 1uxbB1 PHE 244 HB3 -1.12 0.10 0.00 -0.04 3.06 2.00 1uxbB1 PHE 244 HD2 -0.30 0.04 -0.38 -0.04 7.28 6.61 1uxbB1 PHE 244 HE2 -0.89 0.02 -0.20 -0.04 7.38 6.27 1uxbB1 PHE 244 HZ -1.52 0.02 -0.17 -0.04 7.32 5.61 1uxbB1 THR 245 H 0.14 0.24 0.22 -0.55 8.28 8.32 1uxbB1 THR 245 HA 0.07 0.36 1.28 -0.75 4.39 5.34 1uxbB1 THR 245 HB 0.03 -0.02 0.04 -0.04 4.32 4.33 1uxbB1 THR 245 HG23 -0.03 -0.01 -0.21 -0.04 1.22 0.93 1uxbB1 ILE 246 H 0.17 0.80 0.38 -0.55 8.25 9.04 1uxbB1 ILE 246 HA 0.11 0.17 0.93 -0.75 4.18 4.63 1uxbB1 ILE 246 HB 0.44 0.00 0.12 -0.04 1.89 2.41 1uxbB1 ILE 246 HG12 0.14 0.06 -0.10 -0.04 1.49 1.55 1uxbB1 ILE 246 HG13 0.38 -0.03 -0.45 -0.04 1.21 1.06 1uxbB1 ILE 246 HG23 0.20 -0.01 -0.21 -0.04 0.93 0.87 1uxbB1 ILE 246 HD13 0.20 -0.01 -0.18 -0.04 0.88 0.84 1uxbB1 LYS 247 H 0.01 0.18 0.21 -0.55 8.42 8.26 1uxbB1 LYS 247 HA -0.08 0.30 1.32 -0.75 4.32 5.10 1uxbB1 LYS 247 HB2 -0.06 0.00 0.09 -0.04 1.87 1.86 1uxbB1 LYS 247 HB3 -0.09 0.04 -0.06 -0.04 1.79 1.64 1uxbB1 LYS 247 HG2 -0.06 0.03 -0.20 -0.04 1.46 1.18 1uxbB1 LYS 247 HG3 -0.02 -0.03 -0.20 -0.04 1.46 1.17 1uxbB1 LYS 247 HD2 -0.04 0.05 -0.05 -0.04 1.69 1.61 1uxbB1 LYS 247 HD3 -0.05 -0.01 -0.09 -0.04 1.68 1.49 1uxbB1 LYS 247 HE2 -0.05 -0.01 -0.12 -0.04 2.99 2.78 1uxbB1 LYS 247 HE3 -0.02 0.01 -0.08 -0.04 2.99 2.86 1uxbB1 LEU 248 H -0.16 0.78 0.36 -0.55 8.37 8.80 1uxbB1 LEU 248 HA -0.35 0.09 0.92 -0.75 4.35 4.26 1uxbB1 LEU 248 HB2 -0.12 0.11 0.22 -0.04 1.64 1.81 1uxbB1 LEU 248 HB3 -0.54 0.01 -0.02 -0.04 1.64 1.06 1uxbB1 LEU 248 HG -0.41 0.03 -0.01 -0.04 1.64 1.21 1uxbB1 LEU 248 HD13 0.02 -0.00 -0.40 -0.04 0.93 0.51 1uxbB1 LEU 248 HD23 -0.23 0.01 -0.12 -0.04 0.89 0.51 1uxbB1 LEU 249 H -0.40 0.21 0.15 -0.55 8.37 7.79 1uxbB1 LEU 249 HA -0.16 0.22 0.96 -0.75 4.35 4.62 1uxbB1 LEU 249 HB2 -0.14 -0.10 0.02 -0.04 1.64 1.38 1uxbB1 LEU 249 HB3 -0.07 0.11 -0.03 -0.04 1.64 1.62 1uxbB1 LEU 249 HG -0.14 -0.08 -0.25 -0.04 1.64 1.13 1uxbB1 LEU 249 HD13 -0.06 0.03 -0.17 -0.04 0.93 0.69 1uxbB1 LEU 249 HD23 -0.08 0.04 -0.29 -0.04 0.89 0.52 1uxbB1 PHE 250 H 0.17 0.70 0.33 -0.55 8.34 8.99 1uxbB1 PHE 250 HA 0.11 0.35 0.94 -0.75 4.62 5.28 1uxbB1 PHE 250 HB2 0.29 -0.03 -0.10 -0.04 3.15 3.27 1uxbB1 PHE 250 HB3 0.24 -0.11 -0.28 -0.04 3.06 2.87 1uxbB1 PHE 250 HD2 0.20 0.01 -0.60 -0.04 7.28 6.85 1uxbB1 PHE 250 HE2 0.18 0.00 -0.21 -0.04 7.38 7.32 1uxbB1 PHE 250 HZ -0.05 0.01 -0.18 -0.04 7.32 7.06 1uxbB1 ASN 251 H 0.26 0.50 0.20 -0.55 8.53 8.94 1uxbB1 ASN 251 HA 0.13 0.10 0.71 -0.75 4.76 4.95 1uxbB1 ASN 251 HB2 0.10 -0.08 0.23 -0.04 2.88 3.08 1uxbB1 ASN 251 HB3 0.09 0.12 0.10 -0.04 2.79 3.06 1uxbB1 ASN 251 HD21 0.09 0.07 -0.00 -0.04 7.03 7.14 1uxbB1 ASN 251 HD22 0.07 0.06 0.01 -0.04 7.74 7.85 1uxbB1 LYS 252 H 0.11 0.20 0.18 -0.55 8.42 8.35 1uxbB1 LYS 252 HA 0.18 0.14 0.35 -0.75 4.32 4.24 1uxbB1 LYS 252 HB2 0.09 -0.02 0.09 -0.04 1.87 2.00 1uxbB1 LYS 252 HB3 0.11 0.06 0.04 -0.04 1.79 1.96 1uxbB1 LYS 252 HG2 0.02 0.07 0.08 -0.04 1.46 1.59 1uxbB1 LYS 252 HG3 0.04 -0.06 0.11 -0.04 1.46 1.51 1uxbB1 LYS 252 HD2 0.05 -0.01 0.04 -0.04 1.69 1.72 1uxbB1 LYS 252 HD3 0.04 0.03 0.03 -0.04 1.68 1.74 1uxbB1 LYS 252 HE2 0.01 0.04 0.02 -0.04 2.99 3.02 1uxbB1 LYS 252 HE3 0.01 -0.02 0.02 -0.04 2.99 2.97 1uxbB1 ASN 253 H 0.18 0.00 -0.35 -0.55 8.53 7.82 1uxbB1 ASN 253 HA 0.17 0.22 0.81 -0.75 4.76 5.20 1uxbB1 ASN 253 HB2 0.15 -0.06 0.06 -0.04 2.88 2.99 1uxbB1 ASN 253 HB3 0.17 0.18 0.29 -0.04 2.79 3.39 1uxbB1 ASN 253 HD21 0.07 -0.00 0.02 -0.04 7.03 7.08 1uxbB1 ASN 253 HD22 0.09 0.06 0.06 -0.04 7.74 7.91 1uxbB1 GLY 254 H 0.31 0.61 -0.34 -0.55 8.43 8.47 1uxbB1 GLY 254 HA2 0.16 0.11 0.07 -0.51 4.01 3.84 1uxbB1 GLY 254 HA3 0.16 -0.02 0.23 -0.51 4.01 3.87 1uxbB1 VAL 255 H 0.30 -0.11 -0.30 -0.55 8.24 7.57 1uxbB1 VAL 255 HA 0.33 0.20 0.57 -0.75 4.13 4.48 1uxbB1 VAL 255 HB 0.12 -0.17 -0.01 -0.04 2.12 2.03 1uxbB1 VAL 255 HG13 -0.05 0.06 -0.13 -0.04 0.97 0.81 1uxbB1 VAL 255 HG23 0.05 0.03 -0.27 -0.04 0.95 0.71 1uxbB1 LEU 256 H 0.30 0.19 0.11 -0.55 8.37 8.42 1uxbB1 LEU 256 HA -0.13 0.18 0.52 -0.75 4.35 4.17 1uxbB1 LEU 256 HB2 0.18 0.01 0.07 -0.04 1.64 1.85 1uxbB1 LEU 256 HB3 0.11 -0.02 0.12 -0.04 1.64 1.80 1uxbB1 LEU 256 HG -0.20 0.18 -0.10 -0.04 1.64 1.48 1uxbB1 LEU 256 HD13 -0.74 -0.00 -0.00 -0.04 0.93 0.14 1uxbB1 LEU 256 HD23 -0.22 0.01 -0.21 -0.04 0.89 0.43 1uxbB1 LEU 257 H -0.16 0.79 0.41 -0.55 8.37 8.88 1uxbB1 LEU 257 HA -0.02 0.07 0.65 -0.75 4.35 4.30 1uxbB1 LEU 257 HB2 -0.08 -0.01 0.05 -0.04 1.64 1.56 1uxbB1 LEU 257 HB3 -0.03 -0.07 0.09 -0.04 1.64 1.59 1uxbB1 LEU 257 HG 0.01 0.04 -0.22 -0.04 1.64 1.43 1uxbB1 LEU 257 HD13 -0.00 -0.02 -0.07 -0.04 0.93 0.80 1uxbB1 LEU 257 HD23 0.04 -0.02 -0.07 -0.04 0.89 0.80 1uxbB1 ASP 258 H -0.02 0.13 0.19 -0.55 8.40 8.15 1uxbB1 ASP 258 HA -0.03 0.13 0.45 -0.75 4.63 4.42 1uxbB1 ASP 258 HB2 -0.02 0.03 0.14 -0.04 2.71 2.82 1uxbB1 ASP 258 HB3 -0.01 0.01 0.16 -0.04 2.70 2.82 1uxbB1 ASN 259 H -0.04 -0.01 -0.34 -0.55 8.53 7.59 1uxbB1 ASN 259 HA -0.03 0.22 0.78 -0.75 4.76 4.97 1uxbB1 ASN 259 HB2 -0.03 0.02 0.14 -0.04 2.88 2.97 1uxbB1 ASN 259 HB3 -0.02 -0.02 0.05 -0.04 2.79 2.75 1uxbB1 ASN 259 HD21 -0.03 0.09 -0.02 -0.04 7.03 7.03 1uxbB1 ASN 259 HD22 -0.03 0.01 -0.02 -0.04 7.74 7.66 1uxbB1 SER 260 H -0.09 0.32 -0.42 -0.55 8.46 7.73 1uxbB1 SER 260 HA -0.11 0.01 0.53 -0.75 4.49 4.17 1uxbB1 SER 260 HB2 -0.16 0.26 0.14 -0.04 3.95 4.14 1uxbB1 SER 260 HB3 -0.21 -0.02 0.37 -0.04 3.93 4.03 1uxbB1 ASN 261 H -0.06 0.45 0.40 -0.55 8.53 8.77 1uxbB1 ASN 261 HA -0.02 0.15 0.57 -0.75 4.76 4.70 1uxbB1 ASN 261 HB2 0.01 -0.11 0.17 -0.04 2.88 2.91 1uxbB1 ASN 261 HB3 0.01 0.07 0.16 -0.04 2.79 2.99 1uxbB1 ASN 261 HD21 0.01 -0.02 0.16 -0.04 7.03 7.14 1uxbB1 ASN 261 HD22 0.00 0.48 0.35 -0.04 7.74 8.53 1uxbB1 LEU 262 H -0.09 0.09 -0.08 -0.55 8.37 7.75 1uxbB1 LEU 262 HA -0.02 0.09 0.76 -0.75 4.35 4.43 1uxbB1 LEU 262 HB2 -0.08 -0.07 0.00 -0.04 1.64 1.45 1uxbB1 LEU 262 HB3 -0.22 -0.06 0.04 -0.04 1.64 1.37 1uxbB1 LEU 262 HG -0.03 0.23 -0.28 -0.04 1.64 1.51 1uxbB1 LEU 262 HD13 0.06 0.04 0.04 -0.04 0.93 1.03 1uxbB1 LEU 262 HD23 -0.38 -0.02 -0.10 -0.04 0.89 0.35 1uxbB1 GLY 263 H 0.03 0.63 0.36 -0.55 8.43 8.91 1uxbB1 GLY 263 HA2 0.01 0.08 0.48 -0.51 4.01 4.08 1uxbB1 GLY 263 HA3 0.06 -0.01 0.37 -0.51 4.01 3.91 1uxbB1 LYS 264 H 0.02 0.14 0.18 -0.55 8.42 8.21 1uxbB1 LYS 264 HA 0.13 0.14 0.48 -0.75 4.32 4.31 1uxbB1 LYS 264 HB2 0.01 -0.06 0.12 -0.04 1.87 1.90 1uxbB1 LYS 264 HB3 0.03 0.03 0.05 -0.04 1.79 1.86 1uxbB1 LYS 264 HG2 0.03 0.04 -0.04 -0.04 1.46 1.44 1uxbB1 LYS 264 HG3 -0.01 0.02 -0.05 -0.04 1.46 1.38 1uxbB1 LYS 264 HD2 -0.01 -0.02 -0.08 -0.04 1.69 1.53 1uxbB1 LYS 264 HD3 -0.01 -0.07 0.02 -0.04 1.68 1.59 1uxbB1 LYS 264 HE2 -0.02 -0.08 0.03 -0.04 2.99 2.88 1uxbB1 LYS 264 HE3 -0.02 -0.02 0.02 -0.04 2.99 2.93 1uxbB1 ALA 265 H 0.05 -0.00 -0.17 -0.55 8.40 7.72 1uxbB1 ALA 265 HA -0.12 0.04 0.31 -0.75 4.34 3.81 1uxbB1 ALA 265 HB3 -0.05 -0.00 0.05 -0.04 1.41 1.36 1uxbB1 TYR 266 H 0.25 0.11 -0.24 -0.55 8.29 7.86 1uxbB1 TYR 266 HA 0.10 0.27 1.02 -0.75 4.56 5.19 1uxbB1 TYR 266 HB2 0.05 0.03 0.11 -0.04 3.06 3.21 1uxbB1 TYR 266 HB3 0.02 0.05 0.14 -0.04 2.98 3.16 1uxbB1 TYR 266 HD2 0.03 -0.03 -0.05 -0.04 7.15 7.06 1uxbB1 TYR 266 HE2 0.02 -0.04 -0.04 -0.04 6.85 6.75 1uxbB1 TRP 267 H 0.29 0.47 -0.30 -0.55 7.97 7.88 1uxbB1 TRP 267 HA 0.14 0.27 0.84 -0.75 4.62 5.11 1uxbB1 TRP 267 HB2 0.11 0.03 -0.02 -0.04 3.23 3.31 1uxbB1 TRP 267 HB3 0.10 0.01 0.18 -0.04 3.23 3.47 1uxbB1 TRP 267 HD1 0.27 -0.07 -0.03 -0.04 7.22 7.35 1uxbB1 TRP 267 HE1 0.46 0.00 -0.11 -0.04 10.20 10.51 1uxbB1 TRP 267 HE3 0.14 0.10 -0.25 -0.04 7.59 7.54 1uxbB1 TRP 267 HZ2 0.14 -0.00 -0.16 -0.04 7.44 7.37 1uxbB1 TRP 267 HZ3 0.18 0.04 -0.21 -0.04 7.13 7.11 1uxbB1 TRP 267 HH2 0.19 -0.01 -0.22 -0.04 7.19 7.11 1uxbB1 ASN 268 H -0.16 0.64 0.22 -0.55 8.53 8.69 1uxbB1 ASN 268 HA -0.16 -0.01 0.58 -0.75 4.76 4.42 1uxbB1 ASN 268 HB2 0.07 0.08 -0.44 -0.04 2.88 2.55 1uxbB1 ASN 268 HB3 0.08 0.07 -0.08 -0.04 2.79 2.82 1uxbB1 ASN 268 HD21 0.10 0.24 -0.45 -0.04 7.03 6.88 1uxbB1 ASN 268 HD22 0.06 0.12 -0.20 -0.04 7.74 7.68 1uxbB1 PHE 269 H -0.17 0.06 0.22 -0.55 8.34 7.89 1uxbB1 PHE 269 HA -0.40 0.32 0.78 -0.75 4.62 4.57 1uxbB1 PHE 269 HB2 -0.12 -0.08 0.18 -0.04 3.15 3.08 1uxbB1 PHE 269 HB3 -0.20 0.12 0.16 -0.04 3.06 3.09 1uxbB1 PHE 269 HD2 -0.23 0.02 -0.02 -0.04 7.28 7.01 1uxbB1 PHE 269 HE2 -0.39 -0.00 -0.05 -0.04 7.38 6.89 1uxbB1 PHE 269 HZ -0.30 -0.02 0.06 -0.04 7.32 7.02 1uxbB1 ARG 270 H -0.29 0.33 0.32 -0.55 8.46 8.26 1uxbB1 ARG 270 HA -0.08 0.25 0.64 -0.75 4.34 4.39 1uxbB1 ARG 270 HB2 -2.02 -0.02 0.03 -0.04 1.90 -0.15 1uxbB1 ARG 270 HB3 -0.67 -0.07 0.13 -0.04 1.80 1.15 1uxbB1 ARG 270 HG2 -0.40 -0.16 -0.31 -0.04 1.67 0.76 1uxbB1 ARG 270 HG3 -0.66 0.18 -0.07 -0.04 1.67 1.09 1uxbB1 ARG 270 HD2 -2.35 -0.03 -0.04 -0.04 3.22 0.77 1uxbB1 ARG 270 HD3 -0.79 -0.08 -0.04 -0.04 3.22 2.27 1uxbB1 SER 271 H 0.11 0.71 -0.10 -0.55 8.46 8.63 1uxbB1 SER 271 HA -0.03 0.05 0.46 -0.75 4.49 4.23 1uxbB1 SER 271 HB2 0.04 0.01 -0.31 -0.04 3.95 3.65 1uxbB1 SER 271 HB3 0.09 0.16 -0.36 -0.04 3.93 3.78 1uxbB1 GLY 272 H -0.02 0.14 0.03 -0.55 8.43 8.02 1uxbB1 GLY 272 HA2 0.05 0.04 0.32 -0.51 4.01 3.91 1uxbB1 GLY 272 HA3 0.08 0.02 0.45 -0.51 4.01 4.05 1uxbB1 ASN 273 H 0.15 0.12 0.18 -0.55 8.53 8.43 1uxbB1 ASN 273 HA 0.54 0.20 0.84 -0.75 4.76 5.59 1uxbB1 ASN 273 HB2 0.11 -0.03 0.12 -0.04 2.88 3.04 1uxbB1 ASN 273 HB3 0.08 0.00 0.20 -0.04 2.79 3.03 1uxbB1 ASN 273 HD21 0.07 0.01 -0.02 -0.04 7.03 7.05 1uxbB1 ASN 273 HD22 0.06 -0.01 0.01 -0.04 7.74 7.76 1uxbB1 SER 274 H 0.30 0.48 -0.31 -0.55 8.46 8.39 1uxbB1 SER 274 HA 0.17 0.18 0.87 -0.75 4.49 4.96 1uxbB1 SER 274 HB2 0.12 -0.06 -0.07 -0.04 3.95 3.90 1uxbB1 SER 274 HB3 0.15 0.10 0.09 -0.04 3.93 4.23 1uxbB1 ASN 275 H 0.21 0.12 0.10 -0.55 8.53 8.41 1uxbB1 ASN 275 HA 0.30 0.22 0.94 -0.75 4.76 5.47 1uxbB1 ASN 275 HB2 0.16 0.01 -0.03 -0.04 2.88 2.98 1uxbB1 ASN 275 HB3 0.15 0.00 0.03 -0.04 2.79 2.94 1uxbB1 ASN 275 HD21 0.23 0.31 -0.21 -0.04 7.03 7.31 1uxbB1 ASN 275 HD22 0.18 0.02 -0.11 -0.04 7.74 7.79 1uxbB1 VAL 276 H 0.11 0.38 0.07 -0.55 8.24 8.25 1uxbB1 VAL 276 HA 0.06 0.03 0.51 -0.75 4.13 3.98 1uxbB1 VAL 276 HB 0.06 -0.12 0.07 -0.04 2.12 2.09 1uxbB1 VAL 276 HG13 0.05 0.03 -0.09 -0.04 0.97 0.91 1uxbB1 VAL 276 HG23 0.14 0.05 -0.01 -0.04 0.95 1.09 1uxbB1 SER 277 H 0.04 0.07 0.12 -0.55 8.46 8.15 1uxbB1 SER 277 HA 0.04 0.11 0.36 -0.75 4.49 4.25 1uxbB1 SER 277 HB2 0.03 -0.05 0.17 -0.04 3.95 4.06 1uxbB1 SER 277 HB3 0.02 0.01 -0.03 -0.04 3.93 3.89 1uxbB1 THR 278 H 0.04 0.00 -0.10 -0.55 8.28 7.67 1uxbB1 THR 278 HA 0.02 0.19 0.85 -0.75 4.39 4.70 1uxbB1 THR 278 HB 0.03 0.07 -0.01 -0.04 4.32 4.37 1uxbB1 THR 278 HG23 0.02 -0.01 -0.05 -0.04 1.22 1.14 1uxbB1 ALA 279 H 0.01 0.09 0.15 -0.55 8.40 8.11 1uxbB1 ALA 279 HA 0.02 0.07 0.41 -0.75 4.34 4.09 1uxbB1 ALA 279 HB3 -0.05 0.01 0.12 -0.04 1.41 1.45 1uxbB1 TYR 280 H 0.14 0.10 0.24 -0.55 8.29 8.22 1uxbB1 TYR 280 HA 0.11 0.08 0.45 -0.75 4.56 4.45 1uxbB1 TYR 280 HB2 0.34 -0.04 0.13 -0.04 3.06 3.45 1uxbB1 TYR 280 HB3 0.21 -0.01 0.19 -0.04 2.98 3.34 1uxbB1 TYR 280 HD2 -0.06 -0.09 -0.20 -0.04 7.15 6.76 1uxbB1 TYR 280 HE2 -0.08 0.07 -0.36 -0.04 6.85 6.43 1uxbB1 GLU 281 H 0.27 0.06 0.21 -0.55 8.60 8.59 1uxbB1 GLU 281 HA 0.04 0.25 1.00 -0.75 4.29 4.83 1uxbB1 GLU 281 HB2 0.08 -0.04 0.10 -0.04 2.09 2.19 1uxbB1 GLU 281 HB3 0.06 0.08 -0.03 -0.04 1.99 2.06 1uxbB1 GLU 281 HG2 0.11 -0.02 0.10 -0.04 2.34 2.49 1uxbB1 GLU 281 HG3 0.11 -0.00 -0.06 -0.04 2.34 2.35 1uxbB1 LYS 282 H 0.40 0.09 0.11 -0.55 8.42 8.46 1uxbB1 LYS 282 HA 0.26 0.33 0.77 -0.75 4.32 4.92 1uxbB1 LYS 282 HB2 0.14 -0.04 0.06 -0.04 1.87 1.99 1uxbB1 LYS 282 HB3 0.14 -0.07 0.03 -0.04 1.79 1.84 1uxbB1 LYS 282 HG2 0.13 0.03 0.18 -0.04 1.46 1.76 1uxbB1 LYS 282 HG3 0.12 0.02 -0.32 -0.04 1.46 1.24 1uxbB1 LYS 282 HD2 0.08 -0.01 -0.02 -0.04 1.69 1.69 1uxbB1 LYS 282 HD3 0.08 -0.02 0.02 -0.04 1.68 1.73 1uxbB1 LYS 282 HE2 0.07 -0.01 0.00 -0.04 2.99 3.02 1uxbB1 LYS 282 HE3 0.07 0.01 -0.03 -0.04 2.99 3.00 1uxbB1 ALA 283 H 0.23 0.79 0.21 -0.55 8.40 9.09 1uxbB1 ALA 283 HA 0.25 0.14 0.65 -0.75 4.34 4.63 1uxbB1 ALA 283 HB3 -0.22 0.06 -0.05 -0.04 1.41 1.16 1uxbB1 ILE 284 H 0.11 0.19 0.00 -0.55 8.25 8.01 1uxbB1 ILE 284 HA -0.07 0.10 0.26 -0.75 4.18 3.72 1uxbB1 ILE 284 HB 0.05 -0.00 0.03 -0.04 1.89 1.93 1uxbB1 ILE 284 HG12 0.14 0.14 -0.06 -0.04 1.49 1.67 1uxbB1 ILE 284 HG13 0.12 -0.07 -0.01 -0.04 1.21 1.21 1uxbB1 ILE 284 HG23 0.02 0.00 -0.07 -0.04 0.93 0.84 1uxbB1 ILE 284 HD13 0.11 0.00 0.06 -0.04 0.88 1.01 1uxbB1 GLY 285 H 0.05 0.11 -0.36 -0.55 8.43 7.69 1uxbB1 GLY 285 HA2 -0.11 -0.12 0.36 -0.51 4.01 3.63 1uxbB1 GLY 285 HA3 -0.14 0.09 0.23 -0.51 4.01 3.68 1uxbB1 PHE 286 H 0.13 0.46 -0.51 -0.55 8.34 7.87 1uxbB1 PHE 286 HA -0.07 0.16 0.69 -0.75 4.62 4.64 1uxbB1 PHE 286 HB2 -0.11 0.14 -0.01 -0.04 3.15 3.13 1uxbB1 PHE 286 HB3 -0.01 -0.03 0.00 -0.04 3.06 2.99 1uxbB1 PHE 286 HD2 -0.03 -0.06 -0.13 -0.04 7.28 7.02 1uxbB1 PHE 286 HE2 0.06 0.10 -0.13 -0.04 7.38 7.37 1uxbB1 PHE 286 HZ 0.07 0.02 -0.32 -0.04 7.32 7.05 1uxbB1 MET 287 H -0.12 0.24 -0.24 -0.55 8.47 7.81 1uxbB1 MET 287 HA -0.21 0.14 0.43 -0.75 4.52 4.14 1uxbB1 MET 287 HB2 -0.66 0.03 0.07 -0.04 2.15 1.55 1uxbB1 MET 287 HB3 -1.27 0.09 -0.05 -0.04 2.03 0.76 1uxbB1 MET 287 HG2 -0.30 0.04 -0.05 -0.04 2.63 2.28 1uxbB1 MET 287 HG3 -0.81 -0.04 -0.11 -0.04 2.56 1.57 1uxbB1 MET 287 HE3 -0.73 0.00 -0.27 -0.04 2.10 1.06 1uxbB1 PRO 288 HA 0.22 0.24 0.49 -0.51 4.44 4.88 1uxbB1 PRO 288 HB2 0.18 0.04 0.00 -0.04 2.28 2.46 1uxbB1 PRO 288 HB3 -0.42 0.04 0.04 -0.04 2.02 1.64 1uxbB1 PRO 288 HG2 0.06 0.12 0.08 -0.04 2.03 2.25 1uxbB1 PRO 288 HG3 -0.65 0.06 -0.01 -0.04 2.03 1.38 1uxbB1 PRO 288 HD2 0.08 -0.01 0.14 -0.04 3.68 3.85 1uxbB1 PRO 288 HD3 -0.10 0.14 0.12 -0.04 3.65 3.77 1uxbB1 ASN 289 H 0.18 0.65 0.14 -0.55 8.53 8.96 1uxbB1 ASN 289 HA 0.08 -0.06 0.23 -0.75 4.76 4.25 1uxbB1 ASN 289 HB2 -0.03 0.21 -0.58 -0.04 2.88 2.44 1uxbB1 ASN 289 HB3 -0.25 -0.07 0.02 -0.04 2.79 2.45 1uxbB1 ASN 289 HD21 -0.03 -0.04 0.03 -0.04 7.03 6.94 1uxbB1 ASN 289 HD22 -0.03 0.50 0.05 -0.04 7.74 8.22 1uxbB1 LEU 290 H 0.15 0.11 0.16 -0.55 8.37 8.25 1uxbB1 LEU 290 HA 0.14 0.43 0.35 -0.75 4.35 4.52 1uxbB1 LEU 290 HB2 0.10 -0.08 0.10 -0.04 1.64 1.73 1uxbB1 LEU 290 HB3 0.06 -0.02 0.04 -0.04 1.64 1.68 1uxbB1 LEU 290 HG 0.31 0.06 0.08 -0.04 1.64 2.05 1uxbB1 LEU 290 HD13 -0.11 -0.01 0.06 -0.04 0.93 0.83 1uxbB1 LEU 290 HD23 0.02 0.10 0.14 -0.04 0.89 1.12 1uxbB1 VAL 291 H -0.01 0.02 -0.18 -0.55 8.24 7.52 1uxbB1 VAL 291 HA 0.01 0.16 0.62 -0.75 4.13 4.16 1uxbB1 VAL 291 HB -0.04 -0.04 0.05 -0.04 2.12 2.04 1uxbB1 VAL 291 HG13 -0.02 0.01 -0.09 -0.04 0.97 0.83 1uxbB1 VAL 291 HG23 0.00 -0.00 -0.01 -0.04 0.95 0.90 1uxbB1 ALA 292 H -0.18 -0.03 -0.21 -0.55 8.40 7.43 1uxbB1 ALA 292 HA -0.19 0.02 0.42 -0.75 4.34 3.83 1uxbB1 ALA 292 HB3 -0.79 0.02 0.03 -0.04 1.41 0.63 1uxbB1 TYR 293 H -0.13 0.42 -0.31 -0.55 8.29 7.72 1uxbB1 TYR 293 HA 0.10 0.13 0.79 -0.75 4.56 4.82 1uxbB1 TYR 293 HB2 0.12 -0.02 -0.01 -0.04 3.06 3.11 1uxbB1 TYR 293 HB3 0.16 0.13 0.01 -0.04 2.98 3.24 1uxbB1 TYR 293 HD2 0.06 0.03 -0.26 -0.04 7.15 6.93 1uxbB1 TYR 293 HE2 -0.01 0.11 0.02 -0.04 6.85 6.93 1uxbB1 PRO 294 HA 0.08 0.05 0.64 -0.51 4.44 4.70 1uxbB1 PRO 294 HB2 0.06 0.08 -0.07 -0.04 2.28 2.31 1uxbB1 PRO 294 HB3 0.05 -0.09 0.13 -0.04 2.02 2.07 1uxbB1 PRO 294 HG2 0.09 -0.08 0.02 -0.04 2.03 2.03 1uxbB1 PRO 294 HG3 0.06 0.11 0.03 -0.04 2.03 2.19 1uxbB1 PRO 294 HD2 0.14 -0.01 0.07 -0.04 3.68 3.85 1uxbB1 PRO 294 HD3 0.10 0.21 -0.68 -0.04 3.65 3.24 1uxbB1 LYS 295 H 0.04 -0.03 0.21 -0.55 8.42 8.09 1uxbB1 LYS 295 HA 0.04 0.43 0.57 -0.75 4.32 4.60 1uxbB1 LYS 295 HB2 0.01 -0.10 0.09 -0.04 1.87 1.83 1uxbB1 LYS 295 HB3 0.00 0.02 0.14 -0.04 1.79 1.91 1uxbB1 LYS 295 HG2 0.00 -0.07 0.18 -0.04 1.46 1.53 1uxbB1 LYS 295 HG3 -0.03 -0.10 0.11 -0.04 1.46 1.40 1uxbB1 LYS 295 HD2 0.03 0.29 0.06 -0.04 1.69 2.02 1uxbB1 LYS 295 HD3 -0.03 0.08 -0.01 -0.04 1.68 1.69 1uxbB1 LYS 295 HE2 -0.02 -0.15 0.05 -0.04 2.99 2.84 1uxbB1 LYS 295 HE3 0.00 0.14 -0.03 -0.04 2.99 3.05 1uxbB1 PRO 296 HA 0.00 0.03 0.43 -0.51 4.44 4.40 1uxbB1 PRO 296 HB2 -0.01 -0.07 0.01 -0.04 2.28 2.18 1uxbB1 PRO 296 HB3 -0.01 0.00 0.08 -0.04 2.02 2.05 1uxbB1 PRO 296 HG2 -0.01 0.05 0.02 -0.04 2.03 2.05 1uxbB1 PRO 296 HG3 -0.00 0.04 0.11 -0.04 2.03 2.13 1uxbB1 PRO 296 HD2 0.00 0.01 0.13 -0.04 3.68 3.78 1uxbB1 PRO 296 HD3 0.01 0.35 0.29 -0.04 3.65 4.25 1uxbB1 SER 297 H -0.01 0.30 0.20 -0.55 8.46 8.41 1uxbB1 SER 297 HA -0.00 0.09 0.44 -0.75 4.49 4.27 1uxbB1 SER 297 HB2 0.00 -0.14 0.19 -0.04 3.95 3.96 1uxbB1 SER 297 HB3 0.00 0.23 -0.16 -0.04 3.93 3.96 1uxbB1 ASN 298 H -0.01 0.13 0.13 -0.55 8.53 8.23 1uxbB1 ASN 298 HA -0.02 0.25 0.89 -0.75 4.76 5.12 1uxbB1 ASN 298 HB2 -0.01 0.01 0.16 -0.04 2.88 3.00 1uxbB1 ASN 298 HB3 -0.01 0.00 0.05 -0.04 2.79 2.79 1uxbB1 ASN 298 HD21 -0.00 -0.01 -0.00 -0.04 7.03 6.98 1uxbB1 ASN 298 HD22 -0.01 0.01 0.01 -0.04 7.74 7.71 1uxbB1 SER 299 H -0.01 -0.04 -0.22 -0.55 8.46 7.65 1uxbB1 SER 299 HA -0.01 0.05 0.51 -0.75 4.49 4.28 1uxbB1 SER 299 HB2 0.00 -0.02 0.02 -0.04 3.95 3.92 1uxbB1 SER 299 HB3 0.00 0.15 -0.04 -0.04 3.93 4.00 1uxbB1 LYS 300 H -0.06 0.05 0.10 -0.55 8.42 7.95 1uxbB1 LYS 300 HA -0.14 0.06 0.40 -0.75 4.32 3.88 1uxbB1 LYS 300 HB2 -0.14 -0.02 0.10 -0.04 1.87 1.77 1uxbB1 LYS 300 HB3 -0.30 -0.03 0.08 -0.04 1.79 1.50 1uxbB1 LYS 300 HG2 -0.81 0.07 -0.34 -0.04 1.46 0.35 1uxbB1 LYS 300 HG3 -0.25 -0.00 0.02 -0.04 1.46 1.18 1uxbB1 LYS 300 HD2 -0.10 -0.02 -0.00 -0.04 1.69 1.53 1uxbB1 LYS 300 HD3 -0.18 -0.03 -0.04 -0.04 1.68 1.39 1uxbB1 LYS 300 HE2 0.05 -0.03 -0.01 -0.04 2.99 2.95 1uxbB1 LYS 300 HE3 -0.26 0.00 -0.06 -0.04 2.99 2.64 1uxbB1 LYS 301 H -0.17 0.10 0.16 -0.55 8.42 7.95 1uxbB1 LYS 301 HA -0.07 0.15 0.58 -0.75 4.32 4.21 1uxbB1 LYS 301 HB2 -0.06 0.04 0.08 -0.04 1.87 1.90 1uxbB1 LYS 301 HB3 -0.07 -0.07 0.11 -0.04 1.79 1.72 1uxbB1 LYS 301 HG2 0.00 0.09 -0.00 -0.04 1.46 1.51 1uxbB1 LYS 301 HG3 -0.02 -0.03 -0.03 -0.04 1.46 1.35 1uxbB1 LYS 301 HD2 -0.01 -0.10 -0.21 -0.04 1.69 1.33 1uxbB1 LYS 301 HD3 0.02 0.12 -0.47 -0.04 1.68 1.31 1uxbB1 LYS 301 HE2 0.02 0.10 -0.06 -0.04 2.99 3.01 1uxbB1 LYS 301 HE3 -0.01 -0.05 -0.09 -0.04 2.99 2.80 1uxbB1 TYR 302 H 0.10 0.24 0.19 -0.55 8.29 8.27 1uxbB1 TYR 302 HA 0.03 0.18 0.89 -0.75 4.56 4.90 1uxbB1 TYR 302 HB2 0.05 0.11 0.13 -0.04 3.06 3.31 1uxbB1 TYR 302 HB3 0.05 -0.13 0.10 -0.04 2.98 2.97 1uxbB1 TYR 302 HD2 0.03 0.02 0.02 -0.04 7.15 7.18 1uxbB1 TYR 302 HE2 0.02 -0.01 -0.02 -0.04 6.85 6.79 1uxbB1 ALA 303 H 0.21 0.15 0.16 -0.55 8.40 8.37 1uxbB1 ALA 303 HA 0.09 0.17 0.51 -0.75 4.34 4.36 1uxbB1 ALA 303 HB3 0.10 0.02 0.12 -0.04 1.41 1.60 1uxbB1 ARG 304 H 0.18 0.07 -0.31 -0.55 8.46 7.85 1uxbB1 ARG 304 HA 0.15 0.16 0.36 -0.75 4.34 4.25 1uxbB1 ARG 304 HB2 0.20 0.02 0.15 -0.04 1.90 2.23 1uxbB1 ARG 304 HB3 0.11 -0.06 0.11 -0.04 1.80 1.91 1uxbB1 ARG 304 HG2 0.15 -0.14 0.06 -0.04 1.67 1.70 1uxbB1 ARG 304 HG3 0.23 0.23 -0.04 -0.04 1.67 2.04 1uxbB1 ARG 304 HD2 0.04 -0.04 0.04 -0.04 3.22 3.22 1uxbB1 ARG 304 HD3 -0.02 -0.08 0.05 -0.04 3.22 3.12 1uxbB1 ASP 305 H 0.18 0.17 -0.40 -0.55 8.40 7.81 1uxbB1 ASP 305 HA 0.15 0.11 0.61 -0.75 4.63 4.75 1uxbB1 ASP 305 HB2 0.09 0.04 0.26 -0.04 2.71 3.06 1uxbB1 ASP 305 HB3 0.33 0.04 0.13 -0.04 2.70 3.16 1uxbB1 ILE 306 H 0.04 0.41 -0.45 -0.55 8.25 7.70 1uxbB1 ILE 306 HA -0.35 0.30 1.15 -0.75 4.18 4.53 1uxbB1 ILE 306 HB -0.06 0.09 0.10 -0.04 1.89 1.98 1uxbB1 ILE 306 HG12 -0.25 -0.02 -0.09 -0.04 1.49 1.08 1uxbB1 ILE 306 HG13 -0.13 -0.06 -0.40 -0.04 1.21 0.58 1uxbB1 ILE 306 HG23 -0.52 -0.04 -0.22 -0.04 0.93 0.11 1uxbB1 ILE 306 HD13 -0.04 -0.02 -0.05 -0.04 0.88 0.72 1uxbB1 VAL 307 H -0.38 0.64 0.36 -0.55 8.24 8.31 1uxbB1 VAL 307 HA 0.03 0.17 0.85 -0.75 4.13 4.42 1uxbB1 VAL 307 HB -0.21 -0.08 0.12 -0.04 2.12 1.91 1uxbB1 VAL 307 HG13 0.23 -0.01 -0.11 -0.04 0.97 1.04 1uxbB1 VAL 307 HG23 0.24 0.02 -0.05 -0.04 0.95 1.11 1uxbB1 TYR 308 H 0.17 0.17 0.17 -0.55 8.29 8.24 1uxbB1 TYR 308 HA -0.14 0.23 1.15 -0.75 4.56 5.04 1uxbB1 TYR 308 HB2 -0.03 -0.04 0.13 -0.04 3.06 3.09 1uxbB1 TYR 308 HB3 -0.08 0.03 -0.02 -0.04 2.98 2.87 1uxbB1 TYR 308 HD2 -0.07 0.03 -0.03 -0.04 7.15 7.03 1uxbB1 TYR 308 HE2 -0.06 0.00 -0.07 -0.04 6.85 6.68 1uxbB1 GLY 309 H -0.20 0.68 0.43 -0.55 8.43 8.80 1uxbB1 GLY 309 HA2 -0.24 0.13 0.73 -0.51 4.01 4.12 1uxbB1 GLY 309 HA3 -1.49 0.03 0.33 -0.51 4.01 2.37 1uxbB1 THR 310 H -0.24 0.24 0.22 -0.55 8.28 7.95 1uxbB1 THR 310 HA -0.19 0.23 1.14 -0.75 4.39 4.82 1uxbB1 THR 310 HB -0.03 -0.03 0.13 -0.04 4.32 4.35 1uxbB1 THR 310 HG23 -0.39 0.02 -0.04 -0.04 1.22 0.76 1uxbB1 ILE 311 H -0.22 0.65 0.35 -0.55 8.25 8.49 1uxbB1 ILE 311 HA 0.02 0.23 0.82 -0.75 4.18 4.49 1uxbB1 ILE 311 HB 0.03 -0.14 0.09 -0.04 1.89 1.83 1uxbB1 ILE 311 HG12 0.18 0.01 -0.14 -0.04 1.49 1.50 1uxbB1 ILE 311 HG13 0.02 -0.02 -0.19 -0.04 1.21 0.98 1uxbB1 ILE 311 HG23 0.09 0.03 -0.31 -0.04 0.93 0.69 1uxbB1 ILE 311 HD13 -0.04 -0.02 -0.22 -0.04 0.88 0.55 1uxbB1 TYR 312 H 0.11 0.06 0.18 -0.55 8.29 8.09 1uxbB1 TYR 312 HA -0.09 0.35 1.00 -0.75 4.56 5.07 1uxbB1 TYR 312 HB2 -0.03 -0.10 -0.04 -0.04 3.06 2.85 1uxbB1 TYR 312 HB3 -0.06 0.24 -0.26 -0.04 2.98 2.86 1uxbB1 TYR 312 HD2 0.00 -0.02 -0.24 -0.04 7.15 6.85 1uxbB1 TYR 312 HE2 0.03 0.08 -0.07 -0.04 6.85 6.84 1uxbB1 LEU 313 H -0.23 0.81 0.29 -0.55 8.37 8.69 1uxbB1 LEU 313 HA -0.31 0.18 0.67 -0.75 4.35 4.15 1uxbB1 LEU 313 HB2 -0.49 -0.03 0.15 -0.04 1.64 1.23 1uxbB1 LEU 313 HB3 -0.48 0.14 0.07 -0.04 1.64 1.33 1uxbB1 LEU 313 HG -0.53 0.14 -0.03 -0.04 1.64 1.18 1uxbB1 LEU 313 HD13 -0.88 -0.00 -0.14 -0.04 0.93 -0.13 1uxbB1 LEU 313 HD23 -1.20 -0.04 -0.20 -0.04 0.89 -0.60 1uxbB1 GLY 314 H -0.15 0.75 0.47 -0.55 8.43 8.95 1uxbB1 GLY 314 HA2 -0.07 0.03 0.39 -0.51 4.01 3.85 1uxbB1 GLY 314 HA3 -0.10 0.03 0.48 -0.51 4.01 3.91 1uxbB1 GLY 315 H -0.03 0.31 -0.59 -0.55 8.43 7.57 1uxbB1 GLY 315 HA2 0.02 -0.03 0.20 -0.51 4.01 3.69 1uxbB1 GLY 315 HA3 -0.01 0.07 0.43 -0.51 4.01 3.98 1uxbB1 LYS 316 H -0.03 0.46 -0.44 -0.55 8.42 7.85 1uxbB1 LYS 316 HA -0.03 0.16 0.65 -0.75 4.32 4.35 1uxbB1 LYS 316 HB2 -0.03 0.02 0.07 -0.04 1.87 1.88 1uxbB1 LYS 316 HB3 -0.01 -0.09 0.00 -0.04 1.79 1.65 1uxbB1 LYS 316 HG2 -0.04 0.08 -0.17 -0.04 1.46 1.30 1uxbB1 LYS 316 HG3 -0.06 0.06 0.01 -0.04 1.46 1.43 1uxbB1 LYS 316 HD2 -0.02 -0.03 0.00 -0.04 1.69 1.60 1uxbB1 LYS 316 HD3 -0.03 0.01 0.00 -0.04 1.68 1.62 1uxbB1 LYS 316 HE2 -0.02 -0.01 0.00 -0.04 2.99 2.92 1uxbB1 LYS 316 HE3 -0.05 0.02 -0.01 -0.04 2.99 2.91 1uxbB1 PRO 317 HA -0.31 0.09 0.33 -0.51 4.44 4.04 1uxbB1 PRO 317 HB2 -0.09 0.03 0.01 -0.04 2.28 2.18 1uxbB1 PRO 317 HB3 -0.18 0.05 0.09 -0.04 2.02 1.93 1uxbB1 PRO 317 HG2 -0.03 -0.00 0.05 -0.04 2.03 2.01 1uxbB1 PRO 317 HG3 -0.06 0.05 0.08 -0.04 2.03 2.06 1uxbB1 PRO 317 HD2 -0.03 0.06 0.22 -0.04 3.68 3.90 1uxbB1 PRO 317 HD3 -0.06 0.27 0.25 -0.04 3.65 4.06 1uxbB1 ASP 318 H 0.04 0.09 -0.32 -0.55 8.40 7.66 1uxbB1 ASP 318 HA 0.12 0.20 0.82 -0.75 4.63 5.03 1uxbB1 ASP 318 HB2 0.09 0.01 0.18 -0.04 2.71 2.94 1uxbB1 ASP 318 HB3 0.05 -0.01 0.04 -0.04 2.70 2.74 1uxbB1 GLN 319 H 0.20 0.45 -0.46 -0.55 8.47 8.11 1uxbB1 GLN 319 HA 0.21 0.21 0.96 -0.75 4.36 4.98 1uxbB1 GLN 319 HB2 -0.11 0.14 0.24 -0.04 2.15 2.38 1uxbB1 GLN 319 HB3 -0.51 -0.07 0.17 -0.04 2.02 1.58 1uxbB1 GLN 319 HG2 -0.04 0.08 -0.18 -0.04 2.40 2.22 1uxbB1 GLN 319 HG3 -0.02 -0.15 -0.30 -0.04 2.39 1.88 1uxbB1 GLN 319 HE21 -0.17 -0.06 -0.04 -0.04 6.97 6.66 1uxbB1 GLN 319 HE22 -0.20 0.43 0.06 -0.04 7.69 7.95 1uxbB1 PRO 320 HA -0.65 0.28 0.70 -0.51 4.44 4.26 1uxbB1 PRO 320 HB2 -0.13 -0.01 0.00 -0.04 2.28 2.10 1uxbB1 PRO 320 HB3 -0.18 0.04 0.07 -0.04 2.02 1.91 1uxbB1 PRO 320 HG2 0.12 -0.07 0.05 -0.04 2.03 2.09 1uxbB1 PRO 320 HG3 0.12 0.03 0.01 -0.04 2.03 2.16 1uxbB1 PRO 320 HD2 0.24 0.26 -0.38 -0.04 3.68 3.75 1uxbB1 PRO 320 HD3 0.28 0.21 -0.20 -0.04 3.65 3.89 1uxbB1 ALA 321 H -0.28 0.69 0.46 -0.55 8.40 8.72 1uxbB1 ALA 321 HA 0.22 0.07 0.69 -0.75 4.34 4.58 1uxbB1 ALA 321 HB3 0.12 0.01 -0.01 -0.04 1.41 1.48 1uxbB1 VAL 322 H 0.15 0.69 0.39 -0.55 8.24 8.92 1uxbB1 VAL 322 HA -0.06 0.19 0.97 -0.75 4.13 4.47 1uxbB1 VAL 322 HB 0.04 -0.03 0.12 -0.04 2.12 2.21 1uxbB1 VAL 322 HG13 0.10 0.00 -0.20 -0.04 0.97 0.83 1uxbB1 VAL 322 HG23 -0.00 -0.01 -0.04 -0.04 0.95 0.86 1uxbB1 ILE 323 H -0.20 0.66 0.28 -0.55 8.25 8.44 1uxbB1 ILE 323 HA -0.51 0.19 0.82 -0.75 4.18 3.93 1uxbB1 ILE 323 HB -0.25 -0.02 -0.12 -0.04 1.89 1.46 1uxbB1 ILE 323 HG12 -0.25 0.01 -0.33 -0.04 1.49 0.87 1uxbB1 ILE 323 HG13 -0.87 -0.00 -0.15 -0.04 1.21 0.15 1uxbB1 ILE 323 HG23 -0.40 -0.01 -0.16 -0.04 0.93 0.32 1uxbB1 ILE 323 HD13 -0.11 -0.01 -0.20 -0.04 0.88 0.52 1uxbB1 LYS 324 H -0.35 0.72 0.27 -0.55 8.42 8.51 1uxbB1 LYS 324 HA -0.45 0.22 1.06 -0.75 4.32 4.40 1uxbB1 LYS 324 HB2 -0.23 -0.03 0.01 -0.04 1.87 1.58 1uxbB1 LYS 324 HB3 -0.28 -0.02 0.18 -0.04 1.79 1.63 1uxbB1 LYS 324 HG2 -0.54 0.04 -0.33 -0.04 1.46 0.60 1uxbB1 LYS 324 HG3 -1.30 -0.01 -0.08 -0.04 1.46 0.04 1uxbB1 LYS 324 HD2 -0.14 -0.01 -0.08 -0.04 1.69 1.42 1uxbB1 LYS 324 HD3 -0.22 -0.04 -0.10 -0.04 1.68 1.28 1uxbB1 LYS 324 HE2 -0.27 0.01 -0.15 -0.04 2.99 2.54 1uxbB1 LYS 324 HE3 -0.33 0.00 -0.10 -0.04 2.99 2.52 1uxbB1 THR 325 H -0.47 0.72 0.37 -0.55 8.28 8.35 1uxbB1 THR 325 HA -0.52 0.38 1.07 -0.75 4.39 4.56 1uxbB1 THR 325 HB -0.67 -0.02 0.12 -0.04 4.32 3.71 1uxbB1 THR 325 HG23 -0.86 -0.01 -0.18 -0.04 1.22 0.13 1uxbB1 THR 326 H -0.62 0.49 0.40 -0.55 8.28 7.99 1uxbB1 THR 326 HA -0.63 0.42 1.16 -0.75 4.39 4.58 1uxbB1 THR 326 HB -0.31 -0.13 0.02 -0.04 4.32 3.86 1uxbB1 THR 326 HG23 -0.18 0.02 -0.19 -0.04 1.22 0.83 1uxbB1 PHE 327 H -0.42 0.74 0.32 -0.55 8.34 8.42 1uxbB1 PHE 327 HA -0.20 0.17 1.06 -0.75 4.62 4.89 1uxbB1 PHE 327 HB2 -0.59 0.04 0.15 -0.04 3.15 2.71 1uxbB1 PHE 327 HB3 -0.27 0.01 0.07 -0.04 3.06 2.83 1uxbB1 PHE 327 HD2 -0.70 0.05 -0.01 -0.04 7.28 6.58 1uxbB1 PHE 327 HE2 -0.25 0.01 -0.15 -0.04 7.38 6.95 1uxbB1 PHE 327 HZ 0.22 -0.01 -0.19 -0.04 7.32 7.31 1uxbB1 ASN 328 H 0.10 0.54 0.31 -0.55 8.53 8.94 1uxbB1 ASN 328 HA 0.11 -0.18 0.34 -0.75 4.76 4.27 1uxbB1 ASN 328 HB2 0.19 0.32 -0.30 -0.04 2.88 3.05 1uxbB1 ASN 328 HB3 0.12 -0.02 0.10 -0.04 2.79 2.95 1uxbB1 ASN 328 HD21 0.37 0.29 -0.24 -0.04 7.03 7.41 1uxbB1 ASN 328 HD22 0.29 0.58 -0.10 -0.04 7.74 8.47 1uxbB1 GLN 329 H -0.03 -0.01 -0.29 -0.55 8.47 7.60 1uxbB1 GLN 329 HA 0.00 0.32 0.87 -0.75 4.36 4.80 1uxbB1 GLN 329 HB2 -0.07 -0.09 -0.16 -0.04 2.15 1.78 1uxbB1 GLN 329 HB3 -0.04 -0.05 0.01 -0.04 2.02 1.90 1uxbB1 GLN 329 HG2 0.00 0.27 -0.36 -0.04 2.40 2.27 1uxbB1 GLN 329 HG3 -0.04 -0.08 -0.14 -0.04 2.39 2.09 1uxbB1 GLN 329 HE21 0.03 -0.12 -0.16 -0.04 6.97 6.69 1uxbB1 GLN 329 HE22 0.05 0.34 -0.11 -0.04 7.69 7.92 1uxbB1 GLU 330 H -0.01 -0.07 -0.19 -0.55 8.60 7.78 1uxbB1 GLU 330 HA -0.03 0.11 0.47 -0.75 4.29 4.09 1uxbB1 GLU 330 HB2 -0.02 -0.04 -0.16 -0.04 2.09 1.84 1uxbB1 GLU 330 HB3 -0.03 0.10 -0.05 -0.04 1.99 1.97 1uxbB1 GLU 330 HG2 -0.06 -0.10 -0.15 -0.04 2.34 1.98 1uxbB1 GLU 330 HG3 -0.07 -0.01 -0.14 -0.04 2.34 2.08 1uxbB1 THR 331 H -0.02 0.12 0.10 -0.55 8.28 7.93 1uxbB1 THR 331 HA -0.01 0.26 0.86 -0.75 4.39 4.74 1uxbB1 THR 331 HB -0.01 -0.06 0.08 -0.04 4.32 4.29 1uxbB1 THR 331 HG23 -0.01 0.04 -0.11 -0.04 1.22 1.09 1uxbB1 GLY 332 H -0.01 0.16 0.13 -0.55 8.43 8.16 1uxbB1 GLY 332 HA2 -0.01 -0.00 0.30 -0.51 4.01 3.79 1uxbB1 GLY 332 HA3 -0.01 0.11 0.55 -0.51 4.01 4.15 1uxbB1 CYS 333 H -0.01 0.28 0.00 -0.55 8.50 8.23 1uxbB1 CYS 333 HA 0.02 -0.01 0.37 -0.75 4.58 4.21 1uxbB1 CYS 333 HB2 0.08 0.11 0.12 -0.04 2.97 3.24 1uxbB1 CYS 333 HB3 0.01 0.11 -0.19 -0.04 2.97 2.86 1uxbB1 GLU 334 H 0.04 0.35 0.30 -0.55 8.60 8.74 1uxbB1 GLU 334 HA -0.17 0.13 0.71 -0.75 4.29 4.20 1uxbB1 GLU 334 HB2 -0.06 -0.18 0.01 -0.04 2.09 1.83 1uxbB1 GLU 334 HB3 -0.13 0.11 -0.24 -0.04 1.99 1.70 1uxbB1 GLU 334 HG2 -0.20 -0.03 -0.01 -0.04 2.34 2.05 1uxbB1 GLU 334 HG3 -0.89 0.08 -0.01 -0.04 2.34 1.47 1uxbB1 TYR 335 H 0.18 0.35 0.17 -0.55 8.29 8.43 1uxbB1 TYR 335 HA 0.12 0.26 0.78 -0.75 4.56 4.97 1uxbB1 TYR 335 HB2 0.26 -0.09 -0.11 -0.04 3.06 3.08 1uxbB1 TYR 335 HB3 0.15 0.05 0.03 -0.04 2.98 3.17 1uxbB1 TYR 335 HD2 0.13 0.13 -0.10 -0.04 7.15 7.27 1uxbB1 TYR 335 HE2 0.08 -0.01 -0.05 -0.04 6.85 6.83 1uxbB1 SER 336 H 0.27 0.28 0.27 -0.55 8.46 8.73 1uxbB1 SER 336 HA 0.26 0.25 0.82 -0.75 4.49 5.06 1uxbB1 SER 336 HB2 -0.02 0.08 0.02 -0.04 3.95 3.99 1uxbB1 SER 336 HB3 0.05 0.07 -0.18 -0.04 3.93 3.82 1uxbB1 ILE 337 H 0.05 0.66 0.35 -0.55 8.25 8.76 1uxbB1 ILE 337 HA -0.14 0.25 0.81 -0.75 4.18 4.35 1uxbB1 ILE 337 HB 0.04 -0.07 0.12 -0.04 1.89 1.94 1uxbB1 ILE 337 HG12 0.13 0.07 -0.00 -0.04 1.49 1.64 1uxbB1 ILE 337 HG13 0.23 -0.09 -0.37 -0.04 1.21 0.94 1uxbB1 ILE 337 HG23 -0.46 0.00 -0.21 -0.04 0.93 0.23 1uxbB1 ILE 337 HD13 0.25 0.01 -0.12 -0.04 0.88 0.98 1uxbB1 THR 338 H -0.49 0.58 0.31 -0.55 8.28 8.13 1uxbB1 THR 338 HA -0.28 0.21 1.18 -0.75 4.39 4.75 1uxbB1 THR 338 HB -0.28 0.01 0.12 -0.04 4.32 4.13 1uxbB1 THR 338 HG23 -0.15 0.00 -0.23 -0.04 1.22 0.81 1uxbB1 PHE 339 H -0.09 0.78 0.38 -0.55 8.34 8.86 1uxbB1 PHE 339 HA -0.31 0.29 0.99 -0.75 4.62 4.83 1uxbB1 PHE 339 HB2 0.06 -0.09 0.16 -0.04 3.15 3.24 1uxbB1 PHE 339 HB3 -0.42 0.01 -0.09 -0.04 3.06 2.51 1uxbB1 PHE 339 HD2 -0.08 0.01 -0.15 -0.04 7.28 7.02 1uxbB1 PHE 339 HE2 0.13 0.01 -0.19 -0.04 7.38 7.28 1uxbB1 PHE 339 HZ 0.35 0.01 -0.19 -0.04 7.32 7.45 1uxbB1 ASP 340 H -0.28 0.88 0.34 -0.55 8.40 8.80 1uxbB1 ASP 340 HA -0.11 0.19 1.03 -0.75 4.63 4.98 1uxbB1 ASP 340 HB2 -0.21 -0.00 0.16 -0.04 2.71 2.62 1uxbB1 ASP 340 HB3 -0.14 0.03 -0.02 -0.04 2.70 2.53 1uxbB1 PHE 341 H -0.16 0.58 0.34 -0.55 8.34 8.55 1uxbB1 PHE 341 HA -0.10 0.35 1.02 -0.75 4.62 5.13 1uxbB1 PHE 341 HB2 -1.43 -0.07 0.07 -0.04 3.15 1.68 1uxbB1 PHE 341 HB3 -0.15 0.03 -0.03 -0.04 3.06 2.86 1uxbB1 PHE 341 HD2 -0.10 0.06 -0.16 -0.04 7.28 7.04 1uxbB1 PHE 341 HE2 0.07 -0.01 -0.18 -0.04 7.38 7.21 1uxbB1 PHE 341 HZ -0.09 -0.00 -0.22 -0.04 7.32 6.97 1uxbB1 SER 342 H 0.22 0.58 0.40 -0.55 8.46 9.12 1uxbB1 SER 342 HA -0.16 0.22 0.75 -0.75 4.49 4.55 1uxbB1 SER 342 HB2 -0.17 0.11 0.19 -0.04 3.95 4.04 1uxbB1 SER 342 HB3 -0.12 0.01 -0.08 -0.04 3.93 3.69 1uxbB1 TRP 343 H -0.51 0.69 0.39 -0.55 7.97 7.99 1uxbB1 TRP 343 HA 0.05 0.01 0.69 -0.75 4.62 4.62 1uxbB1 TRP 343 HB2 0.19 -0.03 0.21 -0.04 3.23 3.56 1uxbB1 TRP 343 HB3 0.23 0.03 0.06 -0.04 3.23 3.51 1uxbB1 TRP 343 HD1 -0.01 0.20 -0.10 -0.04 7.22 7.28 1uxbB1 TRP 343 HE1 0.19 0.00 0.02 -0.04 10.20 10.37 1uxbB1 TRP 343 HE3 0.30 -0.08 -0.48 -0.04 7.59 7.29 1uxbB1 TRP 343 HZ2 0.26 0.13 -0.15 -0.04 7.44 7.63 1uxbB1 TRP 343 HZ3 -0.02 -0.04 -0.36 -0.04 7.13 6.68 1uxbB1 TRP 343 HH2 0.41 -0.03 -0.29 -0.04 7.19 7.24 1uxbB1 SER 344 H 0.15 0.05 0.22 -0.55 8.46 8.33 1uxbB1 SER 344 HA -0.07 0.27 0.98 -0.75 4.49 4.91 1uxbB1 SER 344 HB2 -0.03 0.00 0.08 -0.04 3.95 3.96 1uxbB1 SER 344 HB3 -0.04 0.03 -0.06 -0.04 3.93 3.82 1uxbB1 LYS 345 H -0.00 -0.04 0.14 -0.55 8.42 7.97 1uxbB1 LYS 345 HA -0.11 0.11 0.56 -0.75 4.32 4.13 1uxbB1 LYS 345 HB2 -0.74 0.02 0.07 -0.04 1.87 1.18 1uxbB1 LYS 345 HB3 -0.46 0.04 -0.02 -0.04 1.79 1.32 1uxbB1 LYS 345 HG2 -0.06 0.00 0.03 -0.04 1.46 1.39 1uxbB1 LYS 345 HG3 -0.02 -0.07 0.04 -0.04 1.46 1.37 1uxbB1 LYS 345 HD2 0.15 0.07 0.05 -0.04 1.69 1.91 1uxbB1 LYS 345 HD3 0.01 0.01 0.05 -0.04 1.68 1.71 1uxbB1 LYS 345 HE2 0.03 -0.05 0.02 -0.04 2.99 2.96 1uxbB1 LYS 345 HE3 0.07 -0.04 0.01 -0.04 2.99 3.00 1uxbB1 THR 346 H -0.12 0.15 0.09 -0.55 8.28 7.85 1uxbB1 THR 346 HA 0.03 0.16 0.68 -0.75 4.39 4.51 1uxbB1 THR 346 HB -0.01 -0.04 0.16 -0.04 4.32 4.39 1uxbB1 THR 346 HG23 0.04 -0.01 -0.22 -0.04 1.22 0.99 1uxbB1 TYR 347 H 0.13 0.25 0.04 -0.55 8.29 8.16 1uxbB1 TYR 347 HA 0.02 0.19 0.70 -0.75 4.56 4.72 1uxbB1 TYR 347 HB2 -0.03 -0.02 -0.03 -0.04 3.06 2.94 1uxbB1 TYR 347 HB3 -0.07 0.00 -0.12 -0.04 2.98 2.76 1uxbB1 TYR 347 HD2 -0.28 0.01 -0.07 -0.04 7.15 6.76 1uxbB1 TYR 347 HE2 -0.04 0.11 0.02 -0.04 6.85 6.90 1uxbB1 GLU 348 H 0.14 0.27 0.05 -0.55 8.60 8.51 1uxbB1 GLU 348 HA 0.07 -0.04 1.02 -0.75 4.29 4.59 1uxbB1 GLU 348 HB2 0.06 -0.00 -0.11 -0.04 2.09 1.99 1uxbB1 GLU 348 HB3 0.05 0.06 0.13 -0.04 1.99 2.18 1uxbB1 GLU 348 HG2 0.02 0.06 -0.14 -0.04 2.34 2.24 1uxbB1 GLU 348 HG3 0.03 -0.08 -0.00 -0.04 2.34 2.25 1uxbB1 ASN 349 H 0.03 0.21 0.29 -0.55 8.53 8.51 1uxbB1 ASN 349 HA -0.03 0.00 0.21 -0.75 4.76 4.19 1uxbB1 ASN 349 HB2 -0.01 0.18 0.06 -0.04 2.88 3.06 1uxbB1 ASN 349 HB3 -0.04 -0.02 0.16 -0.04 2.79 2.85 1uxbB1 ASN 349 HD21 -0.00 -0.02 -0.06 -0.04 7.03 6.91 1uxbB1 ASN 349 HD22 -0.01 0.05 -0.08 -0.04 7.74 7.66 1uxbB1 VAL 350 H -0.05 0.50 0.04 -0.55 8.24 8.18 1uxbB1 VAL 350 HA -0.13 0.18 0.84 -0.75 4.13 4.27 1uxbB1 VAL 350 HB -0.26 -0.06 -0.00 -0.04 2.12 1.76 1uxbB1 VAL 350 HG13 -0.44 0.04 -0.17 -0.04 0.97 0.36 1uxbB1 VAL 350 HG23 -0.14 -0.01 -0.21 -0.04 0.95 0.55 1uxbB1 GLU 351 H -0.14 0.16 0.13 -0.55 8.60 8.21 1uxbB1 GLU 351 HA -0.15 0.25 0.64 -0.75 4.29 4.27 1uxbB1 GLU 351 HB2 -0.12 -0.02 0.10 -0.04 2.09 2.01 1uxbB1 GLU 351 HB3 -0.09 -0.05 0.15 -0.04 1.99 1.96 1uxbB1 GLU 351 HG2 0.03 0.06 -0.14 -0.04 2.34 2.25 1uxbB1 GLU 351 HG3 -0.14 0.02 -0.02 -0.04 2.34 2.16 1uxbB1 PHE 352 H 0.08 0.73 0.30 -0.55 8.34 8.90 1uxbB1 PHE 352 HA -0.19 0.07 0.67 -0.75 4.62 4.41 1uxbB1 PHE 352 HB2 -0.14 0.09 0.07 -0.04 3.15 3.13 1uxbB1 PHE 352 HB3 -0.06 -0.03 0.24 -0.04 3.06 3.17 1uxbB1 PHE 352 HD2 -0.35 -0.01 -0.24 -0.04 7.28 6.64 1uxbB1 PHE 352 HE2 -0.42 -0.02 -0.20 -0.04 7.38 6.70 1uxbB1 PHE 352 HZ 0.07 -0.01 -0.17 -0.04 7.32 7.17 1uxbB1 GLU 353 H -0.20 0.42 0.22 -0.55 8.60 8.50 1uxbB1 GLU 353 HA 0.03 0.24 0.94 -0.75 4.29 4.75 1uxbB1 GLU 353 HB2 -0.01 0.04 0.16 -0.04 2.09 2.25 1uxbB1 GLU 353 HB3 0.02 0.04 0.01 -0.04 1.99 2.02 1uxbB1 GLU 353 HG2 -0.02 0.02 -0.02 -0.04 2.34 2.28 1uxbB1 GLU 353 HG3 -0.08 -0.03 0.15 -0.04 2.34 2.34 1uxbB1 THR 354 H -0.01 0.63 0.34 -0.55 8.28 8.70 1uxbB1 THR 354 HA -0.13 0.20 1.05 -0.75 4.39 4.77 1uxbB1 THR 354 HB -0.00 -0.08 0.07 -0.04 4.32 4.27 1uxbB1 THR 354 HG23 -0.09 0.03 -0.15 -0.04 1.22 0.97 1uxbB1 THR 355 H 0.03 0.11 0.28 -0.55 8.28 8.15 1uxbB1 THR 355 HA 0.06 0.12 0.67 -0.75 4.39 4.48 1uxbB1 THR 355 HB 0.11 0.03 0.22 -0.04 4.32 4.65 1uxbB1 THR 355 HG23 0.08 0.08 0.12 -0.04 1.22 1.46 1uxbB1 SER 356 H 0.11 0.09 0.18 -0.55 8.46 8.29 1uxbB1 SER 356 HA 0.16 0.33 0.91 -0.75 4.49 5.14 1uxbB1 SER 356 HB2 0.10 -0.05 0.07 -0.04 3.95 4.02 1uxbB1 SER 356 HB3 0.12 0.01 -0.02 -0.04 3.93 4.00 1uxbB1 PHE 357 H 0.28 0.61 0.38 -0.55 8.34 9.06 1uxbB1 PHE 357 HA 0.13 0.14 0.91 -0.75 4.62 5.04 1uxbB1 PHE 357 HB2 0.12 0.04 -0.15 -0.04 3.15 3.11 1uxbB1 PHE 357 HB3 0.16 -0.02 0.00 -0.04 3.06 3.16 1uxbB1 PHE 357 HD2 0.17 -0.02 -0.06 -0.04 7.28 7.32 1uxbB1 PHE 357 HE2 0.01 -0.02 -0.07 -0.04 7.38 7.25 1uxbB1 PHE 357 HZ 0.11 0.07 -0.10 -0.04 7.32 7.35 1uxbB1 THR 358 H -0.25 0.19 0.21 -0.55 8.28 7.87 1uxbB1 THR 358 HA -0.16 0.39 1.20 -0.75 4.39 5.06 1uxbB1 THR 358 HB -0.10 -0.05 0.14 -0.04 4.32 4.27 1uxbB1 THR 358 HG23 -0.10 0.01 -0.07 -0.04 1.22 1.02 1uxbB1 PHE 359 H -0.40 0.61 0.40 -0.55 8.34 8.40 1uxbB1 PHE 359 HA -0.16 0.12 0.60 -0.75 4.62 4.43 1uxbB1 PHE 359 HB2 0.11 0.00 0.16 -0.04 3.15 3.38 1uxbB1 PHE 359 HB3 -0.28 0.06 -0.14 -0.04 3.06 2.65 1uxbB1 PHE 359 HD2 0.14 0.06 -0.30 -0.04 7.28 7.15 1uxbB1 PHE 359 HE2 0.51 -0.01 -0.24 -0.04 7.38 7.60 1uxbB1 PHE 359 HZ 0.56 -0.03 -0.20 -0.04 7.32 7.61 1uxbB1 SER 360 H 0.31 0.26 0.24 -0.55 8.46 8.73 1uxbB1 SER 360 HA -0.14 0.26 0.83 -0.75 4.49 4.69 1uxbB1 SER 360 HB2 -0.10 0.09 0.10 -0.04 3.95 4.00 1uxbB1 SER 360 HB3 -0.04 -0.05 -0.10 -0.04 3.93 3.70 1uxbB1 TYR 361 H -0.31 0.45 0.34 -0.55 8.29 8.22 1uxbB1 TYR 361 HA 0.06 0.16 0.60 -0.75 4.56 4.63 1uxbB1 TYR 361 HB2 -0.58 -0.00 0.08 -0.04 3.06 2.52 1uxbB1 TYR 361 HB3 -0.52 0.09 -0.06 -0.04 2.98 2.45 1uxbB1 TYR 361 HD2 0.06 0.09 -0.38 -0.04 7.15 6.88 1uxbB1 TYR 361 HE2 0.06 0.02 -0.39 -0.04 6.85 6.49 1uxbB1 ILE 362 H 0.38 0.16 0.16 -0.55 8.25 8.40 1uxbB1 ILE 362 HA -0.02 0.21 0.64 -0.75 4.18 4.26 1uxbB1 ILE 362 HB -0.17 -0.07 0.16 -0.04 1.89 1.77 1uxbB1 ILE 362 HG12 -0.00 0.03 0.03 -0.04 1.49 1.51 1uxbB1 ILE 362 HG13 0.12 -0.06 0.08 -0.04 1.21 1.31 1uxbB1 ILE 362 HG23 -0.08 0.04 0.01 -0.04 0.93 0.87 1uxbB1 ILE 362 HD13 -0.12 0.00 0.03 -0.04 0.88 0.76 1uxbB1 ALA 363 H -0.07 0.65 0.26 -0.55 8.40 8.69 1uxbB1 ALA 363 HA 0.05 0.32 0.69 -0.75 4.34 4.65 1uxbB1 ALA 363 HB3 -0.15 -0.02 -0.07 -0.04 1.41 1.12 1uxbB1 GLN 364 H -0.04 0.65 0.09 -0.55 8.47 8.62 1uxbB1 GLN 364 HA 0.02 -0.11 0.38 -0.75 4.36 3.90 1uxbB1 GLN 364 HB2 -0.06 0.09 -0.20 -0.04 2.15 1.93 1uxbB1 GLN 364 HB3 -0.11 0.16 0.07 -0.04 2.02 2.10 1uxbB1 GLN 364 HG2 0.16 0.01 -0.06 -0.04 2.40 2.47 1uxbB1 GLN 364 HG3 0.06 -0.01 -0.27 -0.04 2.39 2.12 1uxbB1 GLN 364 HE21 0.11 -0.03 0.03 -0.04 6.97 7.05 1uxbB1 GLN 364 HE22 0.14 0.01 -0.02 -0.04 7.69 7.78 1uxbB1 GLU 365 H -0.07 0.10 -0.23 -0.55 8.60 7.86 1uxbB1 GLU 365 HA -0.03 0.22 0.38 -0.75 4.29 4.11 1uxbB1 GLU 365 HB2 -0.02 0.00 -0.01 -0.04 2.09 2.02 1uxbB1 GLU 365 HB3 -0.00 0.10 -0.17 -0.04 1.99 1.87 1uxbB1 GLU 365 HG2 -0.03 0.03 -0.38 -0.04 2.34 1.93 1uxbB1 GLU 365 HG3 -0.04 -0.02 -0.16 -0.04 2.34 2.07