============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 9 0.840 17.975 0.521 2.880 -99.200 -91.000 PHE 36 1.000 -3.789 -0.201 0.737 -99.200 -91.000 TYR 45 0.840 -11.052 15.208 -0.160 -99.200 -91.000 TYR 48 0.840 -7.885 7.931 3.752 -99.200 -91.000 TYR 49 0.840 -3.577 11.383 7.434 -99.200 -91.000 TYR 70 0.840 9.317 6.237 5.733 -99.200 -91.000 HIS 74 0.900 15.098 -2.578 7.859 -99.200 -91.000 TYR 90 0.840 -11.493 6.477 3.934 -99.200 -91.000 PHE 98 1.000 -10.582 -4.919 5.765 -99.200 -91.000 PHE 108 1.000 8.479 -2.726 2.047 -99.200 -91.000 TYR 109 0.840 10.091 -6.920 5.429 -99.200 -91.000 HIS 117 0.900 19.625 -12.057 -3.744 -99.200 -91.000 HIS 118 0.900 23.142 -4.563 -9.026 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ktbB1 SER 173 HA 0.00 0.03 0.23 -0.75 4.49 4.00 2ktbB1 SER 173 HB2 0.01 0.00 0.07 -0.04 3.95 3.99 2ktbB1 SER 173 HB3 0.01 -0.16 0.16 -0.04 3.93 3.90 2ktbB1 THR 174 H 0.02 0.12 0.14 -0.55 8.28 8.01 2ktbB1 THR 174 HA 0.03 0.14 0.95 -0.75 4.39 4.75 2ktbB1 THR 174 HB 0.06 -0.08 0.10 -0.04 4.32 4.35 2ktbB1 THR 174 HG23 0.05 0.00 -0.04 -0.04 1.22 1.19 2ktbB1 GLU 175 H 0.02 -0.08 0.21 -0.55 8.60 8.21 2ktbB1 GLU 175 HA 0.01 0.16 0.65 -0.75 4.29 4.34 2ktbB1 GLU 175 HB2 0.00 0.08 -0.29 -0.04 2.09 1.85 2ktbB1 GLU 175 HB3 -0.00 -0.01 -0.10 -0.04 1.99 1.84 2ktbB1 GLU 175 HG2 -0.00 0.05 0.07 -0.04 2.34 2.41 2ktbB1 GLU 175 HG3 -0.00 0.01 -0.03 -0.04 2.34 2.27 2ktbB1 GLY 176 H 0.01 -0.15 0.14 -0.55 8.43 7.89 2ktbB1 GLY 176 HA2 -0.04 0.08 0.45 -0.51 4.01 4.00 2ktbB1 GLY 176 HA3 -0.01 -0.19 0.28 -0.51 4.01 3.58 2ktbB1 SER 177 H -0.10 0.13 0.24 -0.55 8.46 8.18 2ktbB1 SER 177 HA -0.14 0.02 0.45 -0.75 4.49 4.06 2ktbB1 SER 177 HB2 -0.70 -0.18 0.27 -0.04 3.95 3.30 2ktbB1 SER 177 HB3 -0.37 0.00 0.14 -0.04 3.93 3.66 2ktbB1 SER 178 H -0.26 0.12 0.33 -0.55 8.46 8.09 2ktbB1 SER 178 HA -0.01 0.35 0.95 -0.75 4.49 5.03 2ktbB1 SER 178 HB2 0.14 -0.21 0.17 -0.04 3.95 4.01 2ktbB1 SER 178 HB3 0.05 0.01 0.11 -0.04 3.93 4.07 2ktbB1 PRO 179 HA 0.04 0.03 -0.03 -0.51 4.44 3.97 2ktbB1 PRO 179 HB2 0.03 -0.06 0.03 -0.04 2.28 2.25 2ktbB1 PRO 179 HB3 0.02 0.25 0.13 -0.04 2.02 2.38 2ktbB1 PRO 179 HG2 0.01 0.03 0.11 -0.04 2.03 2.15 2ktbB1 PRO 179 HG3 0.01 0.18 0.13 -0.04 2.03 2.31 2ktbB1 PRO 179 HD2 0.02 0.03 0.21 -0.04 3.68 3.90 2ktbB1 PRO 179 HD3 0.00 0.35 0.16 -0.04 3.65 4.12 2ktbB1 ALA 180 H 0.06 0.17 -0.28 -0.55 8.40 7.80 2ktbB1 ALA 180 HA 0.05 0.04 0.64 -0.75 4.34 4.32 2ktbB1 ALA 180 HB3 0.04 0.05 0.04 -0.04 1.41 1.50 2ktbB1 TYR 181 H 0.18 0.05 -0.18 -0.55 8.29 7.79 2ktbB1 TYR 181 HA 0.01 0.05 0.16 -0.75 4.56 4.03 2ktbB1 TYR 181 HB2 0.02 0.03 0.14 -0.04 3.06 3.21 2ktbB1 TYR 181 HB3 0.03 0.14 0.25 -0.04 2.98 3.35 2ktbB1 TYR 181 HD2 0.04 0.12 -0.42 -0.04 7.15 6.85 2ktbB1 TYR 181 HE2 0.10 -0.11 0.01 -0.04 6.85 6.81 2ktbB1 LEU 182 H 0.27 0.44 -0.54 -0.55 8.37 7.99 2ktbB1 LEU 182 HA 0.23 0.06 0.80 -0.75 4.35 4.67 2ktbB1 LEU 182 HB2 0.16 0.11 0.04 -0.04 1.64 1.91 2ktbB1 LEU 182 HB3 0.16 0.02 -0.07 -0.04 1.64 1.71 2ktbB1 LEU 182 HG 0.46 -0.05 -0.19 -0.04 1.64 1.82 2ktbB1 LEU 182 HD13 0.09 0.07 -0.18 -0.04 0.93 0.86 2ktbB1 LEU 182 HD23 0.28 -0.05 -0.18 -0.04 0.89 0.90 2ktbB1 LYS 183 H 0.09 0.59 0.11 -0.55 8.42 8.66 2ktbB1 LYS 183 HA 0.05 0.02 0.40 -0.75 4.32 4.04 2ktbB1 LYS 183 HB2 0.04 0.01 0.16 -0.04 1.87 2.04 2ktbB1 LYS 183 HB3 0.04 0.06 0.23 -0.04 1.79 2.08 2ktbB1 LYS 183 HG2 0.02 -0.05 -0.01 -0.04 1.46 1.38 2ktbB1 LYS 183 HG3 0.02 0.04 -0.02 -0.04 1.46 1.46 2ktbB1 LYS 183 HD2 0.02 -0.04 -0.11 -0.04 1.69 1.52 2ktbB1 LYS 183 HD3 0.01 -0.02 -0.87 -0.04 1.68 0.76 2ktbB1 LYS 183 HE2 0.01 -0.01 -0.08 -0.04 2.99 2.87 2ktbB1 LYS 183 HE3 0.01 0.03 -0.06 -0.04 2.99 2.93 2ktbB1 GLU 184 H 0.04 0.48 0.13 -0.55 8.60 8.70 2ktbB1 GLU 184 HA -0.01 0.05 0.43 -0.75 4.29 4.00 2ktbB1 GLU 184 HB2 -0.01 -0.07 0.01 -0.04 2.09 1.98 2ktbB1 GLU 184 HB3 0.00 0.31 -0.21 -0.04 1.99 2.05 2ktbB1 GLU 184 HG2 -0.05 0.01 -0.18 -0.04 2.34 2.08 2ktbB1 GLU 184 HG3 -0.07 -0.02 -0.49 -0.04 2.34 1.73 2ktbB1 ILE 185 H -0.00 0.36 -0.64 -0.55 8.25 7.42 2ktbB1 ILE 185 HA -0.08 -0.06 0.41 -0.75 4.18 3.69 2ktbB1 ILE 185 HB -0.01 0.28 0.25 -0.04 1.89 2.37 2ktbB1 ILE 185 HG12 -0.26 -0.05 0.12 -0.04 1.49 1.26 2ktbB1 ILE 185 HG13 -0.22 -0.10 0.06 -0.04 1.21 0.92 2ktbB1 ILE 185 HG23 0.00 -0.05 -0.15 -0.04 0.93 0.69 2ktbB1 ILE 185 HD13 -0.20 -0.01 0.00 -0.04 0.88 0.62 2ktbB1 LEU 186 H 0.03 0.31 -0.37 -0.55 8.37 7.79 2ktbB1 LEU 186 HA 0.05 -0.06 0.39 -0.75 4.35 3.98 2ktbB1 LEU 186 HB2 0.05 -0.06 0.28 -0.04 1.64 1.86 2ktbB1 LEU 186 HB3 0.03 0.06 0.11 -0.04 1.64 1.80 2ktbB1 LEU 186 HG 0.04 -0.03 -0.00 -0.04 1.64 1.61 2ktbB1 LEU 186 HD13 0.07 -0.03 0.09 -0.04 0.93 1.02 2ktbB1 LEU 186 HD23 0.03 -0.00 -0.02 -0.04 0.89 0.86 2ktbB1 GLU 187 H 0.00 0.44 -0.17 -0.55 8.60 8.33 2ktbB1 GLU 187 HA 0.01 0.11 0.79 -0.75 4.29 4.43 2ktbB1 GLU 187 HB2 -0.01 0.07 0.03 -0.04 2.09 2.14 2ktbB1 GLU 187 HB3 -0.00 -0.02 0.08 -0.04 1.99 2.01 2ktbB1 GLU 187 HG2 0.01 -0.07 -0.06 -0.04 2.34 2.18 2ktbB1 GLU 187 HG3 0.00 0.08 0.05 -0.04 2.34 2.43 2ktbB1 GLN 188 H -0.03 0.42 -0.04 -0.55 8.47 8.27 2ktbB1 GLN 188 HA -0.04 0.09 0.38 -0.75 4.36 4.03 2ktbB1 GLN 188 HB2 -0.09 -0.17 0.15 -0.04 2.15 2.01 2ktbB1 GLN 188 HB3 -0.09 0.00 -0.05 -0.04 2.02 1.84 2ktbB1 GLN 188 HG2 -0.06 0.10 -0.17 -0.04 2.40 2.23 2ktbB1 GLN 188 HG3 -0.07 -0.04 -0.05 -0.04 2.39 2.19 2ktbB1 GLN 188 HE21 -0.04 0.01 -0.06 -0.04 6.97 6.83 2ktbB1 GLN 188 HE22 -0.05 0.00 -0.04 -0.04 7.69 7.56 2ktbB1 LEU 189 H -0.08 0.32 0.20 -0.55 8.37 8.26 2ktbB1 LEU 189 HA -0.15 0.08 0.43 -0.75 4.35 3.96 2ktbB1 LEU 189 HB2 -0.07 0.07 0.10 -0.04 1.64 1.70 2ktbB1 LEU 189 HB3 -0.21 -0.02 -0.03 -0.04 1.64 1.33 2ktbB1 LEU 189 HG -0.27 -0.02 0.03 -0.04 1.64 1.33 2ktbB1 LEU 189 HD13 -0.59 -0.01 -0.02 -0.04 0.93 0.27 2ktbB1 LEU 189 HD23 -0.72 -0.01 -0.10 -0.04 0.89 0.02 2ktbB1 LEU 190 H 0.01 0.46 -0.12 -0.55 8.37 8.17 2ktbB1 LEU 190 HA 0.06 -0.03 0.36 -0.75 4.35 3.99 2ktbB1 LEU 190 HB2 0.05 -0.10 0.19 -0.04 1.64 1.75 2ktbB1 LEU 190 HB3 0.03 0.27 0.14 -0.04 1.64 2.03 2ktbB1 LEU 190 HG 0.04 -0.03 0.06 -0.04 1.64 1.68 2ktbB1 LEU 190 HD13 0.02 -0.02 -0.18 -0.04 0.93 0.71 2ktbB1 LEU 190 HD23 0.05 -0.04 -0.09 -0.04 0.89 0.77 2ktbB1 GLU 191 H 0.00 0.30 -0.50 -0.55 8.60 7.86 2ktbB1 GLU 191 HA 0.02 0.02 0.40 -0.75 4.29 3.97 2ktbB1 GLU 191 HB2 0.00 0.03 0.18 -0.04 2.09 2.26 2ktbB1 GLU 191 HB3 -0.01 0.13 0.18 -0.04 1.99 2.25 2ktbB1 GLU 191 HG2 -0.00 -0.02 -0.16 -0.04 2.34 2.12 2ktbB1 GLU 191 HG3 0.01 -0.06 0.03 -0.04 2.34 2.28 2ktbB1 ALA 192 H -0.01 0.56 -0.18 -0.55 8.40 8.22 2ktbB1 ALA 192 HA -0.01 0.03 0.33 -0.75 4.34 3.94 2ktbB1 ALA 192 HB3 -0.03 0.01 0.11 -0.04 1.41 1.46 2ktbB1 ILE 193 H 0.03 0.53 -0.27 -0.55 8.25 7.99 2ktbB1 ILE 193 HA 0.05 0.05 0.54 -0.75 4.18 4.07 2ktbB1 ILE 193 HB 0.08 0.14 0.08 -0.04 1.89 2.15 2ktbB1 ILE 193 HG12 0.14 -0.02 -0.02 -0.04 1.49 1.55 2ktbB1 ILE 193 HG13 0.08 -0.03 0.01 -0.04 1.21 1.23 2ktbB1 ILE 193 HG23 0.09 -0.03 -0.18 -0.04 0.93 0.78 2ktbB1 ILE 193 HD13 0.05 -0.05 -0.10 -0.04 0.88 0.74 2ktbB1 VAL 194 H 0.04 0.43 -0.16 -0.55 8.24 8.01 2ktbB1 VAL 194 HA 0.06 -0.03 0.59 -0.75 4.13 4.00 2ktbB1 VAL 194 HB 0.05 -0.01 0.12 -0.04 2.12 2.24 2ktbB1 VAL 194 HG13 0.03 0.01 0.08 -0.04 0.97 1.04 2ktbB1 VAL 194 HG23 0.03 -0.02 0.04 -0.04 0.95 0.97 2ktbB1 VAL 195 H 0.02 0.44 -0.28 -0.55 8.24 7.88 2ktbB1 VAL 195 HA 0.02 0.08 0.74 -0.75 4.13 4.21 2ktbB1 VAL 195 HB 0.01 -0.07 0.07 -0.04 2.12 2.09 2ktbB1 VAL 195 HG13 0.01 -0.04 -0.03 -0.04 0.97 0.86 2ktbB1 VAL 195 HG23 0.01 0.01 -0.08 -0.04 0.95 0.84 2ktbB1 ALA 196 H 0.03 -0.07 -0.55 -0.55 8.40 7.26 2ktbB1 ALA 196 HA 0.02 0.03 0.37 -0.75 4.34 4.01 2ktbB1 ALA 196 HB3 0.04 0.14 0.21 -0.04 1.41 1.76 2ktbB1 THR 197 H 0.03 0.26 0.15 -0.55 8.28 8.16 2ktbB1 THR 197 HA 0.03 -0.10 0.31 -0.75 4.39 3.88 2ktbB1 THR 197 HB 0.01 -0.28 -0.27 -0.04 4.32 3.75 2ktbB1 THR 197 HG23 0.01 0.06 -0.28 -0.04 1.22 0.97 2ktbB1 ASN 198 H 0.02 0.10 -0.04 -0.55 8.53 8.07 2ktbB1 ASN 198 HA 0.03 0.23 0.64 -0.75 4.76 4.91 2ktbB1 ASN 198 HB2 0.03 0.04 0.16 -0.04 2.88 3.07 2ktbB1 ASN 198 HB3 0.03 0.31 0.12 -0.04 2.79 3.20 2ktbB1 ASN 198 HD21 0.02 0.06 0.06 -0.04 7.03 7.12 2ktbB1 ASN 198 HD22 0.01 0.03 0.01 -0.04 7.74 7.76 2ktbB1 PRO 199 HA 0.01 0.12 0.34 -0.51 4.44 4.40 2ktbB1 PRO 199 HB2 0.01 -0.01 0.03 -0.04 2.28 2.27 2ktbB1 PRO 199 HB3 0.01 0.07 0.09 -0.04 2.02 2.16 2ktbB1 PRO 199 HG2 0.02 0.04 0.08 -0.04 2.03 2.13 2ktbB1 PRO 199 HG3 0.02 0.09 0.10 -0.04 2.03 2.20 2ktbB1 PRO 199 HD2 0.03 0.05 0.20 -0.04 3.68 3.91 2ktbB1 PRO 199 HD3 0.03 0.19 0.19 -0.04 3.65 4.03 2ktbB1 SER 200 H 0.01 -0.04 -0.44 -0.55 8.46 7.45 2ktbB1 SER 200 HA 0.01 0.18 0.58 -0.75 4.49 4.51 2ktbB1 SER 200 HB2 0.00 0.06 0.04 -0.04 3.95 4.01 2ktbB1 SER 200 HB3 0.01 -0.02 0.02 -0.04 3.93 3.90 2ktbB1 GLY 201 H 0.01 0.04 -0.16 -0.55 8.43 7.78 2ktbB1 GLY 201 HA2 0.01 0.08 0.19 -0.51 4.01 3.78 2ktbB1 GLY 201 HA3 0.01 0.24 0.92 -0.51 4.01 4.67 2ktbB1 ARG 202 H 0.01 -0.06 0.17 -0.55 8.46 8.02 2ktbB1 ARG 202 HA 0.01 0.27 0.95 -0.75 4.34 4.81 2ktbB1 ARG 202 HB2 0.01 -0.09 0.05 -0.04 1.90 1.82 2ktbB1 ARG 202 HB3 0.00 0.06 0.01 -0.04 1.80 1.83 2ktbB1 ARG 202 HG2 0.00 0.19 -0.08 -0.04 1.67 1.74 2ktbB1 ARG 202 HG3 0.00 -0.07 -0.56 -0.04 1.67 1.01 2ktbB1 ARG 202 HD2 0.00 -0.06 -0.07 -0.04 3.22 3.05 2ktbB1 ARG 202 HD3 -0.00 0.02 -0.03 -0.04 3.22 3.17 2ktbB1 LEU 203 H 0.01 0.25 0.16 -0.55 8.37 8.24 2ktbB1 LEU 203 HA 0.02 0.46 0.48 -0.75 4.35 4.56 2ktbB1 LEU 203 HB2 -0.01 -0.17 0.09 -0.04 1.64 1.51 2ktbB1 LEU 203 HB3 0.02 0.14 0.05 -0.04 1.64 1.81 2ktbB1 LEU 203 HG 0.00 0.08 0.07 -0.04 1.64 1.75 2ktbB1 LEU 203 HD13 0.01 0.03 0.10 -0.04 0.93 1.03 2ktbB1 LEU 203 HD23 -0.00 -0.02 0.09 -0.04 0.89 0.91 2ktbB1 ILE 204 H 0.05 0.31 -0.19 -0.55 8.25 7.86 2ktbB1 ILE 204 HA 0.05 0.11 0.60 -0.75 4.18 4.19 2ktbB1 ILE 204 HB 0.13 0.11 -0.13 -0.04 1.89 1.96 2ktbB1 ILE 204 HG12 0.06 -0.07 -0.24 -0.04 1.49 1.21 2ktbB1 ILE 204 HG13 0.11 0.05 -0.16 -0.04 1.21 1.18 2ktbB1 ILE 204 HG23 0.06 0.11 -0.21 -0.04 0.93 0.85 2ktbB1 ILE 204 HD13 0.06 0.03 -0.10 -0.04 0.88 0.83 2ktbB1 SER 205 H 0.07 0.20 -0.14 -0.55 8.46 8.05 2ktbB1 SER 205 HA 0.41 0.09 0.40 -0.75 4.49 4.62 2ktbB1 SER 205 HB2 0.13 -0.04 -0.06 -0.04 3.95 3.93 2ktbB1 SER 205 HB3 0.13 0.19 -0.14 -0.04 3.93 4.08 2ktbB1 GLU 206 H -0.04 0.17 -0.84 -0.55 8.60 7.34 2ktbB1 GLU 206 HA -0.05 0.09 0.28 -0.75 4.29 3.86 2ktbB1 GLU 206 HB2 -0.04 0.09 0.05 -0.04 2.09 2.15 2ktbB1 GLU 206 HB3 -0.10 -0.02 -0.02 -0.04 1.99 1.82 2ktbB1 GLU 206 HG2 -0.05 -0.02 -0.10 -0.04 2.34 2.12 2ktbB1 GLU 206 HG3 -0.05 -0.01 -0.01 -0.04 2.34 2.23 2ktbB1 LEU 207 H -0.49 0.20 -0.35 -0.55 8.37 7.19 2ktbB1 LEU 207 HA -0.20 0.14 0.56 -0.75 4.35 4.09 2ktbB1 LEU 207 HB2 -1.41 0.06 -0.03 -0.04 1.64 0.22 2ktbB1 LEU 207 HB3 -0.28 0.02 0.09 -0.04 1.64 1.43 2ktbB1 LEU 207 HG -0.13 -0.01 0.04 -0.04 1.64 1.51 2ktbB1 LEU 207 HD13 -0.10 -0.03 -0.11 -0.04 0.93 0.65 2ktbB1 LEU 207 HD23 -0.29 0.01 0.02 -0.04 0.89 0.59 2ktbB1 PHE 208 H -0.47 0.29 -0.56 -0.55 8.34 7.05 2ktbB1 PHE 208 HA 0.02 0.20 0.80 -0.75 4.62 4.88 2ktbB1 PHE 208 HB2 0.01 0.02 0.11 -0.04 3.15 3.25 2ktbB1 PHE 208 HB3 0.00 -0.12 0.20 -0.04 3.06 3.10 2ktbB1 PHE 208 HD2 0.02 -0.00 -0.11 -0.04 7.28 7.14 2ktbB1 PHE 208 HE2 -0.01 0.02 -0.05 -0.04 7.38 7.30 2ktbB1 PHE 208 HZ -0.03 0.04 0.08 -0.04 7.32 7.37 2ktbB1 GLN 209 H -0.03 0.26 -0.42 -0.55 8.47 7.73 2ktbB1 GLN 209 HA 0.04 0.04 0.43 -0.75 4.36 4.11 2ktbB1 GLN 209 HB2 -0.02 0.01 0.12 -0.04 2.15 2.23 2ktbB1 GLN 209 HB3 -0.00 -0.03 0.00 -0.04 2.02 1.95 2ktbB1 GLN 209 HG2 -0.03 0.08 0.10 -0.04 2.40 2.51 2ktbB1 GLN 209 HG3 -0.02 -0.02 0.08 -0.04 2.39 2.40 2ktbB1 GLN 209 HE21 0.01 0.05 0.00 -0.04 6.97 6.99 2ktbB1 GLN 209 HE22 0.00 -0.01 0.00 -0.04 7.69 7.64 2ktbB1 LYS 210 H -0.01 0.23 -0.13 -0.55 8.42 7.96 2ktbB1 LYS 210 HA -0.02 0.00 0.69 -0.75 4.32 4.24 2ktbB1 LYS 210 HB2 -0.04 -0.02 -0.05 -0.04 1.87 1.71 2ktbB1 LYS 210 HB3 -0.05 0.12 -0.02 -0.04 1.79 1.79 2ktbB1 LYS 210 HG2 -0.01 -0.04 -0.72 -0.04 1.46 0.66 2ktbB1 LYS 210 HG3 -0.02 -0.01 -0.11 -0.04 1.46 1.28 2ktbB1 LYS 210 HD2 -0.02 -0.02 0.04 -0.04 1.69 1.65 2ktbB1 LYS 210 HD3 -0.01 0.01 0.26 -0.04 1.68 1.90 2ktbB1 LYS 210 HE2 0.01 -0.00 0.06 -0.04 2.99 3.01 2ktbB1 LYS 210 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.89 2ktbB1 LEU 211 H -0.07 0.04 0.11 -0.55 8.37 7.92 2ktbB1 LEU 211 HA -0.34 0.15 0.64 -0.75 4.35 4.05 2ktbB1 LEU 211 HB2 -0.08 -0.08 0.10 -0.04 1.64 1.54 2ktbB1 LEU 211 HB3 -0.16 0.12 -0.04 -0.04 1.64 1.52 2ktbB1 LEU 211 HG -0.08 -0.04 -0.08 -0.04 1.64 1.39 2ktbB1 LEU 211 HD13 0.05 -0.06 -0.10 -0.04 0.93 0.79 2ktbB1 LEU 211 HD23 -0.33 0.01 -0.08 -0.04 0.89 0.45 2ktbB1 PRO 212 HA -0.30 0.18 0.38 -0.51 4.44 4.18 2ktbB1 PRO 212 HB2 -0.04 -0.33 0.17 -0.04 2.28 2.05 2ktbB1 PRO 212 HB3 -0.45 0.10 0.16 -0.04 2.02 1.78 2ktbB1 PRO 212 HG2 -0.26 0.06 0.12 -0.04 2.03 1.90 2ktbB1 PRO 212 HG3 -0.32 0.13 0.10 -0.04 2.03 1.90 2ktbB1 PRO 212 HD2 -0.51 0.09 0.08 -0.04 3.68 3.30 2ktbB1 PRO 212 HD3 -1.07 0.19 0.23 -0.04 3.65 2.95 2ktbB1 SER 213 H 0.08 0.11 0.13 -0.55 8.46 8.23 2ktbB1 SER 213 HA -0.03 0.33 0.69 -0.75 4.49 4.72 2ktbB1 SER 213 HB2 0.25 -0.01 0.15 -0.04 3.95 4.30 2ktbB1 SER 213 HB3 0.06 -0.15 0.14 -0.04 3.93 3.94 2ktbB1 LYS 214 H 0.01 0.04 -0.26 -0.55 8.42 7.66 2ktbB1 LYS 214 HA -0.07 0.07 0.20 -0.75 4.32 3.77 2ktbB1 LYS 214 HB2 -0.22 0.28 0.24 -0.04 1.87 2.14 2ktbB1 LYS 214 HB3 -0.44 0.06 -0.01 -0.04 1.79 1.35 2ktbB1 LYS 214 HG2 -0.61 -0.05 -0.17 -0.04 1.46 0.59 2ktbB1 LYS 214 HG3 -0.30 0.07 -0.49 -0.04 1.46 0.71 2ktbB1 LYS 214 HD2 -0.52 0.03 -0.07 -0.04 1.69 1.09 2ktbB1 LYS 214 HD3 -2.12 0.03 -0.07 -0.04 1.68 -0.52 2ktbB1 LYS 214 HE2 -0.28 -0.06 -0.12 -0.04 2.99 2.49 2ktbB1 LYS 214 HE3 -0.23 0.01 -0.10 -0.04 2.99 2.63 2ktbB1 VAL 215 H -0.03 0.67 -0.78 -0.55 8.24 7.55 2ktbB1 VAL 215 HA -0.01 0.19 0.59 -0.75 4.13 4.15 2ktbB1 VAL 215 HB -0.02 0.04 0.05 -0.04 2.12 2.15 2ktbB1 VAL 215 HG13 -0.04 0.09 0.08 -0.04 0.97 1.05 2ktbB1 VAL 215 HG23 -0.01 -0.01 -0.18 -0.04 0.95 0.71 2ktbB1 GLN 216 H 0.06 -0.04 -0.19 -0.55 8.47 7.75 2ktbB1 GLN 216 HA -0.09 0.21 0.51 -0.75 4.36 4.25 2ktbB1 GLN 216 HB2 0.31 -0.18 0.07 -0.04 2.15 2.31 2ktbB1 GLN 216 HB3 -0.11 0.08 0.05 -0.04 2.02 1.99 2ktbB1 GLN 216 HG2 0.03 -0.07 -0.01 -0.04 2.40 2.31 2ktbB1 GLN 216 HG3 0.08 0.03 0.04 -0.04 2.39 2.50 2ktbB1 GLN 216 HE21 0.02 0.00 0.00 -0.04 6.97 6.95 2ktbB1 GLN 216 HE22 0.00 0.03 -0.00 -0.04 7.69 7.67 2ktbB1 TYR 217 H 0.22 -0.15 -0.44 -0.55 8.29 7.36 2ktbB1 TYR 217 HA 0.07 0.32 0.84 -0.75 4.56 5.03 2ktbB1 TYR 217 HB2 0.05 -0.20 0.18 -0.04 3.06 3.05 2ktbB1 TYR 217 HB3 0.14 0.06 0.15 -0.04 2.98 3.29 2ktbB1 TYR 217 HD2 0.05 -0.15 -0.04 -0.04 7.15 6.96 2ktbB1 TYR 217 HE2 0.03 0.03 -0.03 -0.04 6.85 6.84 2ktbB1 PRO 218 HA 0.15 0.28 0.45 -0.51 4.44 4.80 2ktbB1 PRO 218 HB2 0.08 0.03 -0.08 -0.04 2.28 2.26 2ktbB1 PRO 218 HB3 0.06 0.13 0.11 -0.04 2.02 2.28 2ktbB1 PRO 218 HG2 0.04 -0.04 -0.00 -0.04 2.03 1.99 2ktbB1 PRO 218 HG3 0.02 0.15 -0.00 -0.04 2.03 2.15 2ktbB1 PRO 218 HD2 -0.01 0.24 -0.38 -0.04 3.68 3.50 2ktbB1 PRO 218 HD3 0.02 0.29 -0.84 -0.04 3.65 3.07 2ktbB1 ASP 219 H 0.15 0.17 -0.29 -0.55 8.40 7.87 2ktbB1 ASP 219 HA 0.13 0.11 0.35 -0.75 4.63 4.47 2ktbB1 ASP 219 HB2 0.21 -0.01 -0.03 -0.04 2.71 2.84 2ktbB1 ASP 219 HB3 0.12 0.07 0.06 -0.04 2.70 2.90 2ktbB1 TYR 220 H 0.35 0.31 -0.53 -0.55 8.29 7.87 2ktbB1 TYR 220 HA 0.33 0.12 0.60 -0.75 4.56 4.85 2ktbB1 TYR 220 HB2 0.04 -0.03 0.13 -0.04 3.06 3.16 2ktbB1 TYR 220 HB3 0.11 0.00 0.16 -0.04 2.98 3.22 2ktbB1 TYR 220 HD2 -0.33 0.02 -0.20 -0.04 7.15 6.60 2ktbB1 TYR 220 HE2 -0.35 0.00 0.01 -0.04 6.85 6.48 2ktbB1 TYR 221 H 0.42 0.16 0.05 -0.55 8.29 8.36 2ktbB1 TYR 221 HA 0.17 0.05 0.45 -0.75 4.56 4.48 2ktbB1 TYR 221 HB2 0.08 -0.05 0.16 -0.04 3.06 3.21 2ktbB1 TYR 221 HB3 0.06 0.07 0.01 -0.04 2.98 3.08 2ktbB1 TYR 221 HD2 0.00 -0.03 -0.04 -0.04 7.15 7.04 2ktbB1 TYR 221 HE2 -0.07 -0.04 -0.07 -0.04 6.85 6.63 2ktbB1 ALA 222 H 0.21 0.27 -0.51 -0.55 8.40 7.82 2ktbB1 ALA 222 HA 0.09 0.08 0.52 -0.75 4.34 4.28 2ktbB1 ALA 222 HB3 0.10 -0.06 -0.00 -0.04 1.41 1.40 2ktbB1 ILE 223 H 0.12 0.39 -0.06 -0.55 8.25 8.16 2ktbB1 ILE 223 HA 0.03 -0.02 0.41 -0.75 4.18 3.85 2ktbB1 ILE 223 HB 0.05 -0.01 0.18 -0.04 1.89 2.08 2ktbB1 ILE 223 HG12 0.01 -0.01 -0.38 -0.04 1.49 1.07 2ktbB1 ILE 223 HG13 -0.02 -0.04 0.00 -0.04 1.21 1.11 2ktbB1 ILE 223 HG23 0.21 0.02 0.21 -0.04 0.93 1.33 2ktbB1 ILE 223 HD13 -0.07 0.02 -0.13 -0.04 0.88 0.65 2ktbB1 ILE 224 H 0.04 0.30 -0.01 -0.55 8.25 8.02 2ktbB1 ILE 224 HA -0.02 -0.06 0.31 -0.75 4.18 3.65 2ktbB1 ILE 224 HB -0.13 0.09 -0.11 -0.04 1.89 1.70 2ktbB1 ILE 224 HG12 -0.05 0.08 0.24 -0.04 1.49 1.71 2ktbB1 ILE 224 HG13 0.07 -0.09 0.02 -0.04 1.21 1.17 2ktbB1 ILE 224 HG23 -0.05 -0.10 -0.07 -0.04 0.93 0.67 2ktbB1 ILE 224 HD13 -0.14 -0.04 0.09 -0.04 0.88 0.75 2ktbB1 LYS 225 H -0.05 -0.05 0.11 -0.55 8.42 7.88 2ktbB1 LYS 225 HA -0.03 0.37 0.99 -0.75 4.32 4.90 2ktbB1 LYS 225 HB2 -0.04 -0.10 0.09 -0.04 1.87 1.78 2ktbB1 LYS 225 HB3 -0.02 -0.01 0.03 -0.04 1.79 1.74 2ktbB1 LYS 225 HG2 -0.01 -0.05 0.00 -0.04 1.46 1.35 2ktbB1 LYS 225 HG3 -0.01 0.17 -0.05 -0.04 1.46 1.52 2ktbB1 LYS 225 HD2 -0.01 0.05 -0.03 -0.04 1.69 1.66 2ktbB1 LYS 225 HD3 -0.02 -0.09 -0.06 -0.04 1.68 1.47 2ktbB1 LYS 225 HE2 -0.04 -0.09 -0.01 -0.04 2.99 2.82 2ktbB1 LYS 225 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 2ktbB1 GLU 226 H -0.07 -0.09 -0.02 -0.55 8.60 7.87 2ktbB1 GLU 226 HA -0.09 0.26 0.69 -0.75 4.29 4.40 2ktbB1 GLU 226 HB2 -0.06 -0.07 0.17 -0.04 2.09 2.09 2ktbB1 GLU 226 HB3 -0.04 0.01 0.08 -0.04 1.99 2.00 2ktbB1 GLU 226 HG2 -0.04 -0.13 -0.82 -0.04 2.34 1.30 2ktbB1 GLU 226 HG3 -0.04 -0.04 -0.09 -0.04 2.34 2.13 2ktbB1 PRO 227 HA -0.05 0.01 0.49 -0.51 4.44 4.39 2ktbB1 PRO 227 HB2 -0.45 -0.03 -0.11 -0.04 2.28 1.65 2ktbB1 PRO 227 HB3 0.03 0.01 0.01 -0.04 2.02 2.03 2ktbB1 PRO 227 HG2 -2.72 0.02 -0.01 -0.04 2.03 -0.73 2ktbB1 PRO 227 HG3 -0.46 0.13 -0.07 -0.04 2.03 1.59 2ktbB1 PRO 227 HD2 -0.46 0.18 -0.05 -0.04 3.68 3.31 2ktbB1 PRO 227 HD3 -0.26 0.07 -0.51 -0.04 3.65 2.91 2ktbB1 ILE 228 H 0.00 0.21 0.05 -0.55 8.25 7.97 2ktbB1 ILE 228 HA 0.06 -0.04 0.39 -0.75 4.18 3.84 2ktbB1 ILE 228 HB 0.03 0.22 -0.31 -0.04 1.89 1.80 2ktbB1 ILE 228 HG12 0.07 -0.02 -0.02 -0.04 1.49 1.48 2ktbB1 ILE 228 HG13 0.10 0.02 -0.12 -0.04 1.21 1.17 2ktbB1 ILE 228 HG23 -0.04 -0.04 -0.15 -0.04 0.93 0.67 2ktbB1 ILE 228 HD13 0.07 -0.04 -0.32 -0.04 0.88 0.55 2ktbB1 ASP 229 H 0.03 0.08 0.12 -0.55 8.40 8.09 2ktbB1 ASP 229 HA 0.07 0.30 0.93 -0.75 4.63 5.18 2ktbB1 ASP 229 HB2 0.01 -0.07 0.04 -0.04 2.71 2.65 2ktbB1 ASP 229 HB3 0.06 0.07 -0.10 -0.04 2.70 2.69 2ktbB1 LEU 230 H 0.11 0.42 0.22 -0.55 8.37 8.58 2ktbB1 LEU 230 HA 0.05 0.02 0.34 -0.75 4.35 4.01 2ktbB1 LEU 230 HB2 0.10 0.26 0.21 -0.04 1.64 2.18 2ktbB1 LEU 230 HB3 0.07 0.06 0.01 -0.04 1.64 1.74 2ktbB1 LEU 230 HG 0.06 -0.06 0.05 -0.04 1.64 1.65 2ktbB1 LEU 230 HD13 0.16 0.01 -0.04 -0.04 0.93 1.01 2ktbB1 LEU 230 HD23 0.08 -0.02 0.05 -0.04 0.89 0.96 2ktbB1 LYS 231 H 0.05 0.19 -0.38 -0.55 8.42 7.73 2ktbB1 LYS 231 HA 0.03 0.11 0.47 -0.75 4.32 4.18 2ktbB1 LYS 231 HB2 0.02 0.16 0.15 -0.04 1.87 2.15 2ktbB1 LYS 231 HB3 0.01 -0.11 0.12 -0.04 1.79 1.78 2ktbB1 LYS 231 HG2 0.01 -0.03 -0.39 -0.04 1.46 1.00 2ktbB1 LYS 231 HG3 0.00 0.05 0.01 -0.04 1.46 1.48 2ktbB1 LYS 231 HD2 -0.02 0.05 -0.03 -0.04 1.69 1.66 2ktbB1 LYS 231 HD3 -0.02 0.03 0.08 -0.04 1.68 1.73 2ktbB1 LYS 231 HE2 -0.02 -0.26 0.09 -0.04 2.99 2.76 2ktbB1 LYS 231 HE3 -0.00 0.02 -0.12 -0.04 2.99 2.85 2ktbB1 THR 232 H 0.03 0.08 -0.10 -0.55 8.28 7.74 2ktbB1 THR 232 HA 0.02 0.09 0.42 -0.75 4.39 4.17 2ktbB1 THR 232 HB 0.05 -0.04 0.12 -0.04 4.32 4.41 2ktbB1 THR 232 HG23 0.03 0.03 -0.00 -0.04 1.22 1.24 2ktbB1 ILE 233 H 0.07 0.59 -0.32 -0.55 8.25 8.03 2ktbB1 ILE 233 HA 0.28 0.08 0.40 -0.75 4.18 4.18 2ktbB1 ILE 233 HB 0.07 0.10 -0.03 -0.04 1.89 1.99 2ktbB1 ILE 233 HG12 -0.02 0.05 -0.05 -0.04 1.49 1.44 2ktbB1 ILE 233 HG13 0.16 -0.01 -0.11 -0.04 1.21 1.21 2ktbB1 ILE 233 HG23 0.12 -0.01 -0.21 -0.04 0.93 0.79 2ktbB1 ILE 233 HD13 -0.06 0.00 -0.55 -0.04 0.88 0.23 2ktbB1 ALA 234 H 0.09 0.53 -0.08 -0.55 8.40 8.41 2ktbB1 ALA 234 HA 0.13 -0.03 0.44 -0.75 4.34 4.12 2ktbB1 ALA 234 HB3 0.06 0.06 0.15 -0.04 1.41 1.63 2ktbB1 GLN 235 H 0.05 0.39 -0.45 -0.55 8.47 7.92 2ktbB1 GLN 235 HA 0.01 0.02 0.34 -0.75 4.36 3.97 2ktbB1 GLN 235 HB2 0.02 -0.05 0.28 -0.04 2.15 2.36 2ktbB1 GLN 235 HB3 -0.02 -0.00 -0.00 -0.04 2.02 1.96 2ktbB1 GLN 235 HG2 -0.00 -0.03 0.03 -0.04 2.40 2.36 2ktbB1 GLN 235 HG3 0.01 0.14 -0.03 -0.04 2.39 2.47 2ktbB1 GLN 235 HE21 -0.02 0.00 -0.01 -0.04 6.97 6.90 2ktbB1 GLN 235 HE22 -0.03 -0.00 -0.02 -0.04 7.69 7.59 2ktbB1 ARG 236 H 0.01 0.46 -0.35 -0.55 8.46 8.02 2ktbB1 ARG 236 HA -0.19 0.07 0.47 -0.75 4.34 3.93 2ktbB1 ARG 236 HB2 -0.31 0.14 0.14 -0.04 1.90 1.83 2ktbB1 ARG 236 HB3 -1.29 -0.10 -0.14 -0.04 1.80 0.23 2ktbB1 ARG 236 HG2 -0.21 -0.03 -0.01 -0.04 1.67 1.38 2ktbB1 ARG 236 HG3 -0.10 0.12 0.01 -0.04 1.67 1.65 2ktbB1 ARG 236 HD2 -0.12 -0.01 -0.07 -0.04 3.22 2.97 2ktbB1 ARG 236 HD3 -0.34 0.02 -0.04 -0.04 3.22 2.82 2ktbB1 ILE 237 H 0.13 0.58 -0.15 -0.55 8.25 8.26 2ktbB1 ILE 237 HA 0.39 -0.12 0.31 -0.75 4.18 4.01 2ktbB1 ILE 237 HB 0.15 0.21 0.21 -0.04 1.89 2.43 2ktbB1 ILE 237 HG12 0.22 -0.08 -0.02 -0.04 1.49 1.58 2ktbB1 ILE 237 HG13 0.51 -0.02 -0.01 -0.04 1.21 1.64 2ktbB1 ILE 237 HG23 0.13 0.02 -0.28 -0.04 0.93 0.76 2ktbB1 ILE 237 HD13 0.16 0.01 -0.22 -0.04 0.88 0.79 2ktbB1 GLN 238 H 0.05 0.51 -0.17 -0.55 8.47 8.32 2ktbB1 GLN 238 HA 0.04 0.03 0.44 -0.75 4.36 4.11 2ktbB1 GLN 238 HB2 0.02 0.02 -0.03 -0.04 2.15 2.11 2ktbB1 GLN 238 HB3 0.03 -0.07 0.02 -0.04 2.02 1.96 2ktbB1 GLN 238 HG2 0.02 -0.05 -0.01 -0.04 2.40 2.33 2ktbB1 GLN 238 HG3 0.02 0.13 0.09 -0.04 2.39 2.59 2ktbB1 GLN 238 HE21 0.01 -0.05 -0.04 -0.04 6.97 6.86 2ktbB1 GLN 238 HE22 -0.00 -0.01 -0.04 -0.04 7.69 7.60 2ktbB1 ASN 239 H -0.03 0.23 -0.32 -0.55 8.53 7.85 2ktbB1 ASN 239 HA -0.03 0.08 0.43 -0.75 4.76 4.49 2ktbB1 ASN 239 HB2 -0.05 0.20 0.19 -0.04 2.88 3.19 2ktbB1 ASN 239 HB3 -0.11 -0.12 0.17 -0.04 2.79 2.70 2ktbB1 ASN 239 HD21 -0.05 -0.01 0.01 -0.04 7.03 6.93 2ktbB1 ASN 239 HD22 -0.09 -0.03 -0.02 -0.04 7.74 7.57 2ktbB1 GLY 240 H -0.02 0.15 -0.96 -0.55 8.43 7.05 2ktbB1 GLY 240 HA2 0.00 -0.13 0.34 -0.51 4.01 3.72 2ktbB1 GLY 240 HA3 -0.02 0.17 0.51 -0.51 4.01 4.16 2ktbB1 SER 241 H -0.16 0.40 -0.30 -0.55 8.46 7.86 2ktbB1 SER 241 HA -0.11 0.14 0.40 -0.75 4.49 4.16 2ktbB1 SER 241 HB2 -0.37 0.01 0.09 -0.04 3.95 3.65 2ktbB1 SER 241 HB3 -0.51 -0.04 -0.00 -0.04 3.93 3.34 2ktbB1 TYR 242 H -0.01 -0.01 -0.53 -0.55 8.29 7.18 2ktbB1 TYR 242 HA 0.04 0.28 0.92 -0.75 4.56 5.05 2ktbB1 TYR 242 HB2 0.07 -0.01 -0.02 -0.04 3.06 3.06 2ktbB1 TYR 242 HB3 0.09 0.15 -0.02 -0.04 2.98 3.16 2ktbB1 TYR 242 HD2 0.05 0.04 -0.13 -0.04 7.15 7.06 2ktbB1 TYR 242 HE2 0.03 0.19 -0.05 -0.04 6.85 6.98 2ktbB1 LYS 243 H 0.14 0.13 0.06 -0.55 8.42 8.20 2ktbB1 LYS 243 HA 0.04 -0.09 0.42 -0.75 4.32 3.94 2ktbB1 LYS 243 HB2 0.04 0.30 0.01 -0.04 1.87 2.18 2ktbB1 LYS 243 HB3 0.00 -0.07 0.18 -0.04 1.79 1.86 2ktbB1 LYS 243 HG2 0.01 -0.06 0.05 -0.04 1.46 1.41 2ktbB1 LYS 243 HG3 0.03 0.12 -0.29 -0.04 1.46 1.27 2ktbB1 LYS 243 HD2 0.00 0.09 -0.03 -0.04 1.69 1.71 2ktbB1 LYS 243 HD3 0.01 0.02 -0.09 -0.04 1.68 1.59 2ktbB1 LYS 243 HE2 -0.00 -0.03 0.00 -0.04 2.99 2.92 2ktbB1 LYS 243 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 2ktbB1 SER 244 H 0.18 0.01 -1.25 -0.55 8.46 6.85 2ktbB1 SER 244 HA 0.02 0.07 0.37 -0.75 4.49 4.21 2ktbB1 SER 244 HB2 0.04 0.10 -0.06 -0.04 3.95 3.99 2ktbB1 SER 244 HB3 -0.00 -0.15 0.02 -0.04 3.93 3.76 2ktbB1 ILE 245 H 0.71 0.28 0.07 -0.55 8.25 8.75 2ktbB1 ILE 245 HA 0.16 0.07 0.45 -0.75 4.18 4.11 2ktbB1 ILE 245 HB 0.16 0.05 0.11 -0.04 1.89 2.17 2ktbB1 ILE 245 HG12 0.32 -0.02 -0.01 -0.04 1.49 1.74 2ktbB1 ILE 245 HG13 -0.09 0.15 0.10 -0.04 1.21 1.33 2ktbB1 ILE 245 HG23 0.18 0.00 -0.11 -0.04 0.93 0.97 2ktbB1 ILE 245 HD13 0.14 -0.01 0.03 -0.04 0.88 1.00 2ktbB1 HIS 246 H 0.57 0.13 -0.24 -0.55 8.41 8.32 2ktbB1 HIS 246 HA 0.16 0.09 0.38 -0.75 4.63 4.50 2ktbB1 HIS 246 HB2 0.08 0.04 -0.04 -0.04 3.26 3.31 2ktbB1 HIS 246 HB3 0.09 0.07 0.03 -0.04 3.20 3.35 2ktbB1 HIS 246 HD2 0.08 0.05 -0.00 -0.04 6.97 7.05 2ktbB1 HIS 246 HE1 0.16 0.03 0.00 -0.04 7.75 7.90 2ktbB1 ALA 247 H 0.10 0.22 -0.62 -0.55 8.40 7.55 2ktbB1 ALA 247 HA -0.03 0.11 0.53 -0.75 4.34 4.19 2ktbB1 ALA 247 HB3 0.12 0.05 0.10 -0.04 1.41 1.64 2ktbB1 MET 248 H -0.38 0.13 -0.06 -0.55 8.47 7.61 2ktbB1 MET 248 HA -1.54 0.09 0.37 -0.75 4.52 2.69 2ktbB1 MET 248 HB2 -0.29 -0.02 0.08 -0.04 2.15 1.88 2ktbB1 MET 248 HB3 -0.03 0.09 0.23 -0.04 2.03 2.28 2ktbB1 MET 248 HG2 -0.04 -0.03 -0.30 -0.04 2.63 2.22 2ktbB1 MET 248 HG3 0.08 0.03 -0.14 -0.04 2.56 2.49 2ktbB1 MET 248 HE3 0.31 -0.02 -0.17 -0.04 2.10 2.18 2ktbB1 ALA 249 H -0.14 0.81 -0.04 -0.55 8.40 8.49 2ktbB1 ALA 249 HA -1.29 0.02 0.34 -0.75 4.34 2.65 2ktbB1 ALA 249 HB3 -0.36 0.07 0.03 -0.04 1.41 1.12 2ktbB1 LYS 250 H -0.21 0.46 -0.33 -0.55 8.42 7.79 2ktbB1 LYS 250 HA -0.20 0.02 0.44 -0.75 4.32 3.83 2ktbB1 LYS 250 HB2 -0.07 -0.03 0.11 -0.04 1.87 1.83 2ktbB1 LYS 250 HB3 -0.08 0.17 0.22 -0.04 1.79 2.06 2ktbB1 LYS 250 HG2 -0.07 0.35 0.09 -0.04 1.46 1.79 2ktbB1 LYS 250 HG3 -0.05 -0.05 -0.40 -0.04 1.46 0.91 2ktbB1 LYS 250 HD2 0.02 0.02 -0.03 -0.04 1.69 1.66 2ktbB1 LYS 250 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.58 2ktbB1 LYS 250 HE2 0.01 -0.00 0.01 -0.04 2.99 2.96 2ktbB1 LYS 250 HE3 0.03 -0.03 0.07 -0.04 2.99 3.03 2ktbB1 ASP 251 H -0.23 0.43 -0.51 -0.55 8.40 7.54 2ktbB1 ASP 251 HA -0.07 0.09 0.56 -0.75 4.63 4.45 2ktbB1 ASP 251 HB2 -0.08 0.22 0.13 -0.04 2.71 2.94 2ktbB1 ASP 251 HB3 0.04 -0.09 -0.05 -0.04 2.70 2.56 2ktbB1 ILE 252 H -0.33 0.32 -0.24 -0.55 8.25 7.45 2ktbB1 ILE 252 HA -0.22 0.03 0.51 -0.75 4.18 3.75 2ktbB1 ILE 252 HB -0.77 0.21 0.22 -0.04 1.89 1.51 2ktbB1 ILE 252 HG12 -0.28 0.31 -0.14 -0.04 1.49 1.34 2ktbB1 ILE 252 HG13 -0.58 -0.07 -0.15 -0.04 1.21 0.37 2ktbB1 ILE 252 HG23 -0.28 -0.02 -0.11 -0.04 0.93 0.48 2ktbB1 ILE 252 HD13 0.02 -0.01 -0.10 -0.04 0.88 0.74 2ktbB1 ASP 253 H -0.31 0.56 -0.22 -0.55 8.40 7.89 2ktbB1 ASP 253 HA -0.24 0.05 0.64 -0.75 4.63 4.32 2ktbB1 ASP 253 HB2 -0.26 0.06 0.14 -0.04 2.71 2.61 2ktbB1 ASP 253 HB3 -0.17 0.11 0.00 -0.04 2.70 2.61 2ktbB1 LEU 254 H -0.18 0.26 -0.38 -0.55 8.37 7.52 2ktbB1 LEU 254 HA -0.12 0.02 0.59 -0.75 4.35 4.09 2ktbB1 LEU 254 HB2 -0.09 0.04 0.24 -0.04 1.64 1.79 2ktbB1 LEU 254 HB3 -0.07 0.21 0.08 -0.04 1.64 1.82 2ktbB1 LEU 254 HG -0.08 0.26 0.09 -0.04 1.64 1.86 2ktbB1 LEU 254 HD13 -0.02 -0.02 -0.04 -0.04 0.93 0.81 2ktbB1 LEU 254 HD23 -0.07 -0.02 0.02 -0.04 0.89 0.78 2ktbB1 LEU 255 H -0.22 0.27 -0.43 -0.55 8.37 7.44 2ktbB1 LEU 255 HA -0.20 0.26 0.63 -0.75 4.35 4.28 2ktbB1 LEU 255 HB2 -0.19 0.04 0.11 -0.04 1.64 1.56 2ktbB1 LEU 255 HB3 -0.32 0.20 0.29 -0.04 1.64 1.77 2ktbB1 LEU 255 HG -0.85 -0.07 0.01 -0.04 1.64 0.69 2ktbB1 LEU 255 HD13 -0.04 -0.10 0.04 -0.04 0.93 0.79 2ktbB1 LEU 255 HD23 -0.67 0.00 -0.10 -0.04 0.89 0.08 2ktbB1 ALA 256 H -0.38 0.41 -0.28 -0.55 8.40 7.60 2ktbB1 ALA 256 HA -0.58 -0.00 0.41 -0.75 4.34 3.42 2ktbB1 ALA 256 HB3 -0.22 0.03 0.05 -0.04 1.41 1.23 2ktbB1 LYS 257 H -0.20 0.27 -0.56 -0.55 8.42 7.37 2ktbB1 LYS 257 HA -0.14 0.03 0.46 -0.75 4.32 3.91 2ktbB1 LYS 257 HB2 -0.12 0.13 0.30 -0.04 1.87 2.13 2ktbB1 LYS 257 HB3 -0.10 0.06 0.10 -0.04 1.79 1.81 2ktbB1 LYS 257 HG2 -0.08 0.00 0.01 -0.04 1.46 1.36 2ktbB1 LYS 257 HG3 -0.08 -0.05 -0.01 -0.04 1.46 1.28 2ktbB1 LYS 257 HD2 -0.07 -0.02 -0.00 -0.04 1.69 1.56 2ktbB1 LYS 257 HD3 -0.11 -0.04 0.03 -0.04 1.68 1.53 2ktbB1 LYS 257 HE2 -0.12 0.26 0.02 -0.04 2.99 3.10 2ktbB1 LYS 257 HE3 -0.09 -0.03 -0.07 -0.04 2.99 2.76 2ktbB1 ASN 258 H -0.10 0.80 -0.07 -0.55 8.53 8.62 2ktbB1 ASN 258 HA -0.02 -0.06 0.37 -0.75 4.76 4.30 2ktbB1 ASN 258 HB2 0.10 -0.09 0.09 -0.04 2.88 2.94 2ktbB1 ASN 258 HB3 0.01 0.13 0.14 -0.04 2.79 3.02 2ktbB1 ASN 258 HD21 0.02 -0.20 0.15 -0.04 7.03 6.96 2ktbB1 ASN 258 HD22 0.14 -0.07 0.07 -0.04 7.74 7.85 2ktbB1 ALA 259 H 0.02 0.26 -0.85 -0.55 8.40 7.28 2ktbB1 ALA 259 HA 0.25 -0.07 0.34 -0.75 4.34 4.10 2ktbB1 ALA 259 HB3 0.19 -0.00 0.08 -0.04 1.41 1.63 2ktbB1 LYS 260 H -0.29 0.43 -0.11 -0.55 8.42 7.89 2ktbB1 LYS 260 HA -2.02 -0.04 0.27 -0.75 4.32 1.77 2ktbB1 LYS 260 HB2 -0.23 0.09 0.06 -0.04 1.87 1.75 2ktbB1 LYS 260 HB3 -0.34 -0.06 0.08 -0.04 1.79 1.43 2ktbB1 LYS 260 HG2 -0.60 -0.10 0.05 -0.04 1.46 0.76 2ktbB1 LYS 260 HG3 -0.33 0.24 0.19 -0.04 1.46 1.52 2ktbB1 LYS 260 HD2 -0.13 -0.04 -0.01 -0.04 1.69 1.47 2ktbB1 LYS 260 HD3 -0.14 0.00 0.04 -0.04 1.68 1.54 2ktbB1 LYS 260 HE2 -0.04 -0.03 0.00 -0.04 2.99 2.88 2ktbB1 LYS 260 HE3 -0.06 0.03 0.01 -0.04 2.99 2.92 2ktbB1 THR 261 H -0.10 0.17 -0.61 -0.55 8.28 7.20 2ktbB1 THR 261 HA 0.00 0.10 0.57 -0.75 4.39 4.31 2ktbB1 THR 261 HB -0.01 -0.07 0.17 -0.04 4.32 4.37 2ktbB1 THR 261 HG23 0.00 -0.00 -0.23 -0.04 1.22 0.95 2ktbB1 TYR 262 H 0.07 0.51 0.16 -0.55 8.29 8.48 2ktbB1 TYR 262 HA -0.14 0.02 0.42 -0.75 4.56 4.10 2ktbB1 TYR 262 HB2 -0.35 -0.01 0.19 -0.04 3.06 2.86 2ktbB1 TYR 262 HB3 -0.15 -0.06 0.10 -0.04 2.98 2.83 2ktbB1 TYR 262 HD2 -0.29 0.01 0.00 -0.04 7.15 6.83 2ktbB1 TYR 262 HE2 -0.09 -0.00 -0.02 -0.04 6.85 6.69 2ktbB1 ASN 263 H 0.14 0.15 0.03 -0.55 8.53 8.30 2ktbB1 ASN 263 HA 0.06 0.01 0.41 -0.75 4.76 4.49 2ktbB1 ASN 263 HB2 0.25 0.22 0.01 -0.04 2.88 3.32 2ktbB1 ASN 263 HB3 0.13 -0.18 0.15 -0.04 2.79 2.85 2ktbB1 ASN 263 HD21 0.12 0.05 -0.06 -0.04 7.03 7.09 2ktbB1 ASN 263 HD22 0.13 0.02 0.01 -0.04 7.74 7.86 2ktbB1 GLU 264 H 0.08 -0.00 0.12 -0.55 8.60 8.25 2ktbB1 GLU 264 HA 0.02 0.34 0.75 -0.75 4.29 4.64 2ktbB1 GLU 264 HB2 -0.03 0.06 0.05 -0.04 2.09 2.13 2ktbB1 GLU 264 HB3 -0.05 -0.08 0.02 -0.04 1.99 1.84 2ktbB1 GLU 264 HG2 -0.13 -0.10 0.05 -0.04 2.34 2.12 2ktbB1 GLU 264 HG3 -0.06 0.09 0.05 -0.04 2.34 2.38 2ktbB1 PRO 265 HA -2.95 0.06 0.40 -0.51 4.44 1.44 2ktbB1 PRO 265 HB2 -0.34 0.00 0.01 -0.04 2.28 1.91 2ktbB1 PRO 265 HB3 -0.62 0.03 0.13 -0.04 2.02 1.52 2ktbB1 PRO 265 HG2 -0.09 0.03 0.11 -0.04 2.03 2.03 2ktbB1 PRO 265 HG3 0.03 0.20 0.11 -0.04 2.03 2.33 2ktbB1 PRO 265 HD2 -0.15 0.02 0.21 -0.04 3.68 3.71 2ktbB1 PRO 265 HD3 -0.02 0.35 0.29 -0.04 3.65 4.24 2ktbB1 GLY 266 H -0.25 0.13 -0.28 -0.55 8.43 7.48 2ktbB1 GLY 266 HA2 -0.16 0.14 0.57 -0.51 4.01 4.06 2ktbB1 GLY 266 HA3 -0.12 0.01 0.35 -0.51 4.01 3.74 2ktbB1 SER 267 H -0.24 0.42 -0.89 -0.55 8.46 7.21 2ktbB1 SER 267 HA -0.04 0.18 0.76 -0.75 4.49 4.64 2ktbB1 SER 267 HB2 -0.04 0.36 -0.01 -0.04 3.95 4.22 2ktbB1 SER 267 HB3 0.01 -0.25 0.12 -0.04 3.93 3.78 2ktbB1 GLN 268 H 0.01 0.22 0.17 -0.55 8.47 8.32 2ktbB1 GLN 268 HA 0.04 0.10 0.47 -0.75 4.36 4.22 2ktbB1 GLN 268 HB2 0.02 0.04 0.14 -0.04 2.15 2.30 2ktbB1 GLN 268 HB3 0.03 0.01 0.07 -0.04 2.02 2.09 2ktbB1 GLN 268 HG2 0.01 0.02 0.05 -0.04 2.40 2.44 2ktbB1 GLN 268 HG3 0.02 0.00 0.07 -0.04 2.39 2.44 2ktbB1 GLN 268 HE21 0.00 -0.00 -0.01 -0.04 6.97 6.92 2ktbB1 GLN 268 HE22 -0.01 0.07 -0.01 -0.04 7.69 7.70 2ktbB1 VAL 269 H 0.08 0.08 -0.31 -0.55 8.24 7.55 2ktbB1 VAL 269 HA 0.07 0.04 0.32 -0.75 4.13 3.81 2ktbB1 VAL 269 HB 0.07 -0.02 0.08 -0.04 2.12 2.21 2ktbB1 VAL 269 HG13 0.29 -0.05 -0.06 -0.04 0.97 1.12 2ktbB1 VAL 269 HG23 0.19 0.03 -0.21 -0.04 0.95 0.91 2ktbB1 PHE 270 H 0.49 0.29 -0.31 -0.55 8.34 8.26 2ktbB1 PHE 270 HA 0.07 0.12 0.40 -0.75 4.62 4.44 2ktbB1 PHE 270 HB2 0.02 0.10 0.17 -0.04 3.15 3.39 2ktbB1 PHE 270 HB3 0.02 0.01 0.02 -0.04 3.06 3.07 2ktbB1 PHE 270 HD2 0.02 -0.17 -0.08 -0.04 7.28 7.01 2ktbB1 PHE 270 HE2 0.01 0.01 -0.33 -0.04 7.38 7.03 2ktbB1 PHE 270 HZ 0.00 0.34 -0.13 -0.04 7.32 7.50 2ktbB1 LYS 271 H 0.18 0.22 0.02 -0.55 8.42 8.28 2ktbB1 LYS 271 HA 0.09 0.08 0.50 -0.75 4.32 4.24 2ktbB1 LYS 271 HB2 0.06 0.02 0.17 -0.04 1.87 2.08 2ktbB1 LYS 271 HB3 0.05 -0.01 0.09 -0.04 1.79 1.88 2ktbB1 LYS 271 HG2 0.08 -0.02 0.05 -0.04 1.46 1.53 2ktbB1 LYS 271 HG3 0.04 0.03 0.06 -0.04 1.46 1.55 2ktbB1 LYS 271 HD2 0.04 -0.01 0.06 -0.04 1.69 1.75 2ktbB1 LYS 271 HD3 0.03 0.03 0.02 -0.04 1.68 1.72 2ktbB1 LYS 271 HE2 0.02 0.00 0.03 -0.04 2.99 3.00 2ktbB1 LYS 271 HE3 0.03 -0.03 0.04 -0.04 2.99 3.00 2ktbB1 ASP 272 H 0.12 0.60 -0.22 -0.55 8.40 8.35 2ktbB1 ASP 272 HA 0.08 0.02 0.49 -0.75 4.63 4.46 2ktbB1 ASP 272 HB2 0.11 0.09 0.11 -0.04 2.71 2.97 2ktbB1 ASP 272 HB3 0.11 -0.04 0.10 -0.04 2.70 2.83 2ktbB1 ALA 273 H 0.18 0.60 -0.01 -0.55 8.40 8.63 2ktbB1 ALA 273 HA 0.17 0.02 0.44 -0.75 4.34 4.22 2ktbB1 ALA 273 HB3 0.06 0.10 0.21 -0.04 1.41 1.75 2ktbB1 ASN 274 H 0.04 0.50 -0.18 -0.55 8.53 8.34 2ktbB1 ASN 274 HA -0.04 0.02 0.43 -0.75 4.76 4.42 2ktbB1 ASN 274 HB2 0.03 0.10 0.12 -0.04 2.88 3.10 2ktbB1 ASN 274 HB3 0.00 -0.04 0.05 -0.04 2.79 2.76 2ktbB1 ASN 274 HD21 0.05 -0.07 0.01 -0.04 7.03 6.98 2ktbB1 ASN 274 HD22 0.06 -0.04 -0.04 -0.04 7.74 7.67 2ktbB1 SER 275 H 0.04 0.32 -0.47 -0.55 8.46 7.80 2ktbB1 SER 275 HA 0.02 0.01 0.48 -0.75 4.49 4.25 2ktbB1 SER 275 HB2 0.05 0.20 0.25 -0.04 3.95 4.41 2ktbB1 SER 275 HB3 0.04 -0.07 0.11 -0.04 3.93 3.97 2ktbB1 ILE 276 H 0.04 0.43 -0.22 -0.55 8.25 7.95 2ktbB1 ILE 276 HA 0.05 -0.02 0.35 -0.75 4.18 3.80 2ktbB1 ILE 276 HB -0.07 0.24 0.25 -0.04 1.89 2.28 2ktbB1 ILE 276 HG12 0.11 -0.08 -0.09 -0.04 1.49 1.39 2ktbB1 ILE 276 HG13 0.18 0.11 -0.10 -0.04 1.21 1.36 2ktbB1 ILE 276 HG23 -0.03 -0.03 -0.14 -0.04 0.93 0.69 2ktbB1 ILE 276 HD13 0.31 0.06 -0.28 -0.04 0.88 0.93 2ktbB1 LYS 277 H -0.08 0.55 -0.04 -0.55 8.42 8.30 2ktbB1 LYS 277 HA -0.16 -0.03 0.32 -0.75 4.32 3.70 2ktbB1 LYS 277 HB2 -0.26 -0.05 0.02 -0.04 1.87 1.54 2ktbB1 LYS 277 HB3 -0.21 0.02 0.05 -0.04 1.79 1.61 2ktbB1 LYS 277 HG2 -0.08 0.22 0.17 -0.04 1.46 1.72 2ktbB1 LYS 277 HG3 -0.10 -0.01 -0.06 -0.04 1.46 1.25 2ktbB1 LYS 277 HD2 -0.09 -0.01 0.05 -0.04 1.69 1.60 2ktbB1 LYS 277 HD3 -0.15 -0.06 0.02 -0.04 1.68 1.46 2ktbB1 LYS 277 HE2 -0.16 -0.03 0.05 -0.04 2.99 2.80 2ktbB1 LYS 277 HE3 -0.09 -0.02 -0.11 -0.04 2.99 2.73 2ktbB1 LYS 278 H -0.02 0.34 -0.55 -0.55 8.42 7.64 2ktbB1 LYS 278 HA 0.02 0.00 0.44 -0.75 4.32 4.03 2ktbB1 LYS 278 HB2 0.01 0.05 0.12 -0.04 1.87 2.01 2ktbB1 LYS 278 HB3 0.02 0.18 0.25 -0.04 1.79 2.20 2ktbB1 LYS 278 HG2 0.02 -0.01 0.00 -0.04 1.46 1.44 2ktbB1 LYS 278 HG3 0.04 -0.03 -0.21 -0.04 1.46 1.22 2ktbB1 LYS 278 HD2 0.05 -0.04 0.06 -0.04 1.69 1.72 2ktbB1 LYS 278 HD3 0.02 0.01 0.01 -0.04 1.68 1.69 2ktbB1 LYS 278 HE2 0.03 0.02 -0.02 -0.04 2.99 2.97 2ktbB1 LYS 278 HE3 0.04 -0.03 -0.03 -0.04 2.99 2.93 2ktbB1 ILE 279 H 0.04 0.85 0.14 -0.55 8.25 8.73 2ktbB1 ILE 279 HA 0.04 -0.01 0.39 -0.75 4.18 3.84 2ktbB1 ILE 279 HB 0.06 0.10 0.18 -0.04 1.89 2.18 2ktbB1 ILE 279 HG12 0.03 -0.03 0.03 -0.04 1.49 1.48 2ktbB1 ILE 279 HG13 0.02 -0.03 0.05 -0.04 1.21 1.21 2ktbB1 ILE 279 HG23 0.02 -0.03 -0.26 -0.04 0.93 0.62 2ktbB1 ILE 279 HD13 0.03 -0.01 0.03 -0.04 0.88 0.89 2ktbB1 PHE 280 H 0.16 0.80 -0.19 -0.55 8.34 8.55 2ktbB1 PHE 280 HA -0.01 -0.02 0.32 -0.75 4.62 4.17 2ktbB1 PHE 280 HB2 -0.06 0.01 0.04 -0.04 3.15 3.10 2ktbB1 PHE 280 HB3 -0.11 0.26 0.15 -0.04 3.06 3.32 2ktbB1 PHE 280 HD2 -0.01 0.07 -0.16 -0.04 7.28 7.14 2ktbB1 PHE 280 HE2 0.10 -0.02 -0.13 -0.04 7.38 7.29 2ktbB1 PHE 280 HZ -0.03 -0.05 -0.06 -0.04 7.32 7.14 2ktbB1 TYR 281 H 0.33 0.54 -0.15 -0.55 8.29 8.46 2ktbB1 TYR 281 HA -0.00 -0.05 0.40 -0.75 4.56 4.16 2ktbB1 TYR 281 HB2 0.09 0.20 0.19 -0.04 3.06 3.49 2ktbB1 TYR 281 HB3 0.02 -0.02 -0.00 -0.04 2.98 2.94 2ktbB1 TYR 281 HD2 0.20 -0.01 -0.04 -0.04 7.15 7.26 2ktbB1 TYR 281 HE2 0.05 -0.03 -0.03 -0.04 6.85 6.79 2ktbB1 MET 282 H 0.09 0.50 -0.25 -0.55 8.47 8.26 2ktbB1 MET 282 HA -0.00 0.00 0.51 -0.75 4.52 4.28 2ktbB1 MET 282 HB2 -0.00 0.07 0.11 -0.04 2.15 2.29 2ktbB1 MET 282 HB3 -0.01 -0.04 0.06 -0.04 2.03 2.00 2ktbB1 MET 282 HG2 0.04 -0.06 0.01 -0.04 2.63 2.58 2ktbB1 MET 282 HG3 0.05 0.28 0.11 -0.04 2.56 2.96 2ktbB1 MET 282 HE3 0.01 -0.01 0.03 -0.04 2.10 2.08 2ktbB1 LYS 283 H -0.05 0.83 0.01 -0.55 8.42 8.66 2ktbB1 LYS 283 HA -0.08 0.02 0.36 -0.75 4.32 3.86 2ktbB1 LYS 283 HB2 -0.07 0.00 0.06 -0.04 1.87 1.82 2ktbB1 LYS 283 HB3 -0.17 0.18 0.14 -0.04 1.79 1.90 2ktbB1 LYS 283 HG2 -0.13 0.01 -0.14 -0.04 1.46 1.16 2ktbB1 LYS 283 HG3 -0.18 -0.09 -0.34 -0.04 1.46 0.82 2ktbB1 LYS 283 HD2 -0.06 0.02 0.01 -0.04 1.69 1.62 2ktbB1 LYS 283 HD3 -0.07 0.17 -0.05 -0.04 1.68 1.70 2ktbB1 LYS 283 HE2 -0.10 -0.09 -0.10 -0.04 2.99 2.66 2ktbB1 LYS 283 HE3 -0.09 -0.13 0.12 -0.04 2.99 2.85 2ktbB1 LYS 284 H -0.18 0.40 -0.45 -0.55 8.42 7.64 2ktbB1 LYS 284 HA -0.26 -0.03 0.38 -0.75 4.32 3.66 2ktbB1 LYS 284 HB2 -0.17 0.30 0.21 -0.04 1.87 2.17 2ktbB1 LYS 284 HB3 -0.22 -0.09 -0.00 -0.04 1.79 1.43 2ktbB1 LYS 284 HG2 -0.69 0.33 0.01 -0.04 1.46 1.07 2ktbB1 LYS 284 HG3 0.11 -0.07 -0.06 -0.04 1.46 1.40 2ktbB1 LYS 284 HD2 -0.33 -0.02 0.01 -0.04 1.69 1.31 2ktbB1 LYS 284 HD3 -0.76 -0.04 -0.06 -0.04 1.68 0.78 2ktbB1 LYS 284 HE2 -0.05 -0.10 -0.08 -0.04 2.99 2.72 2ktbB1 LYS 284 HE3 0.49 -0.02 -0.12 -0.04 2.99 3.30 2ktbB1 ALA 285 H -0.10 0.54 -0.10 -0.55 8.40 8.20 2ktbB1 ALA 285 HA -0.02 0.00 0.38 -0.75 4.34 3.95 2ktbB1 ALA 285 HB3 -0.04 0.04 0.12 -0.04 1.41 1.50 2ktbB1 GLU 286 H -0.06 0.53 -0.16 -0.55 8.60 8.37 2ktbB1 GLU 286 HA -0.03 -0.12 0.33 -0.75 4.29 3.72 2ktbB1 GLU 286 HB2 -0.03 0.04 -0.23 -0.04 2.09 1.83 2ktbB1 GLU 286 HB3 -0.07 0.13 -0.02 -0.04 1.99 1.99 2ktbB1 GLU 286 HG2 -0.06 0.06 0.10 -0.04 2.34 2.40 2ktbB1 GLU 286 HG3 -0.05 -0.01 -0.09 -0.04 2.34 2.16 2ktbB1 ILE 287 H -0.06 0.50 -0.28 -0.55 8.25 7.86 2ktbB1 ILE 287 HA -0.05 0.02 0.30 -0.75 4.18 3.69 2ktbB1 ILE 287 HB -0.12 0.39 0.30 -0.04 1.89 2.42 2ktbB1 ILE 287 HG12 -0.10 -0.06 -0.06 -0.04 1.49 1.23 2ktbB1 ILE 287 HG13 -0.09 0.02 0.01 -0.04 1.21 1.11 2ktbB1 ILE 287 HG23 -0.14 -0.04 -0.01 -0.04 0.93 0.70 2ktbB1 ILE 287 HD13 -0.16 -0.04 -0.10 -0.04 0.88 0.54 2ktbB1 GLU 288 H -0.02 0.55 -0.23 -0.55 8.60 8.34 2ktbB1 GLU 288 HA 0.00 -0.00 0.35 -0.75 4.29 3.89 2ktbB1 GLU 288 HB2 -0.03 -0.02 0.12 -0.04 2.09 2.12 2ktbB1 GLU 288 HB3 0.03 0.18 0.13 -0.04 1.99 2.29 2ktbB1 GLU 288 HG2 -0.05 0.02 -0.10 -0.04 2.34 2.17 2ktbB1 GLU 288 HG3 0.01 -0.06 0.08 -0.04 2.34 2.33 2ktbB1 HIS 289 H 0.16 0.35 -0.38 -0.55 8.41 8.00 2ktbB1 HIS 289 HA 0.02 0.08 0.52 -0.75 4.63 4.50 2ktbB1 HIS 289 HB2 -0.01 0.08 0.25 -0.04 3.26 3.55 2ktbB1 HIS 289 HB3 0.01 -0.34 0.22 -0.04 3.20 3.05 2ktbB1 HIS 289 HD2 -0.02 0.30 0.00 -0.04 6.97 7.21 2ktbB1 HIS 289 HE1 -0.01 0.01 0.01 -0.04 7.75 7.72 2ktbB1 HIS 290 H 0.10 0.38 -0.89 -0.55 8.41 7.45 2ktbB1 HIS 290 HA 0.00 0.06 0.30 -0.75 4.63 4.24 2ktbB1 HIS 290 HB2 0.00 0.02 -0.34 -0.04 3.26 2.91 2ktbB1 HIS 290 HB3 0.01 0.00 0.30 -0.04 3.20 3.47 2ktbB1 HIS 290 HD2 -0.00 0.02 0.03 -0.04 6.97 6.97 2ktbB1 HIS 290 HE1 0.00 -0.02 0.02 -0.04 7.75 7.70 2ktbB1 GLU 291 H 0.06 0.54 -0.11 -0.55 8.60 8.54 2ktbB1 GLU 291 HA -0.01 -0.09 -0.14 -0.75 4.29 3.30 2ktbB1 GLU 291 HB2 -0.06 -0.08 -0.25 -0.04 2.09 1.65 2ktbB1 GLU 291 HB3 -0.03 0.23 0.19 -0.04 1.99 2.34 2ktbB1 GLU 291 HG2 -0.02 0.04 0.12 -0.04 2.34 2.44 2ktbB1 GLU 291 HG3 -0.03 -0.06 -0.03 -0.04 2.34 2.18 2ktbB1 MET 292 H 0.11 0.09 -0.79 -0.55 8.47 7.33 2ktbB1 MET 292 HA 0.04 0.13 0.49 -0.75 4.52 4.43 2ktbB1 MET 292 HB2 0.09 0.03 0.00 -0.04 2.15 2.23 2ktbB1 MET 292 HB3 0.14 0.19 0.15 -0.04 2.03 2.47 2ktbB1 MET 292 HG2 0.07 -0.05 -0.24 -0.04 2.63 2.36 2ktbB1 MET 292 HG3 0.04 -0.01 -0.08 -0.04 2.56 2.47 2ktbB1 MET 292 HE3 0.12 0.06 0.07 -0.04 2.10 2.31 2ktbB1 ALA 293 H 0.08 0.08 -0.02 -0.55 8.40 7.99 2ktbB1 ALA 293 HA -0.08 0.25 0.55 -0.75 4.34 4.31 2ktbB1 ALA 293 HB3 -0.40 0.02 0.03 -0.04 1.41 1.02