============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TRP 17 1.040 19.962 15.818 -2.641 -99.200 -91.000 TRP6 17 1.020 20.226 18.136 -3.036 -99.200 -91.000 PHE 22 1.000 10.938 16.178 -14.772 -99.200 -91.000 PHE 34 1.000 25.532 22.275 -3.333 -99.200 -91.000 HIS 37 0.900 13.693 18.821 -6.975 -99.200 -91.000 PHE 48 1.000 15.696 26.170 2.373 -99.200 -91.000 PHE 51 1.000 12.524 28.539 -2.137 -99.200 -91.000 HIS 53 0.900 5.260 35.420 2.307 -99.200 -91.000 PHE 72 1.000 22.702 23.415 0.826 -99.200 -91.000 PHE 76 1.000 15.533 15.858 8.721 -99.200 -91.000 TYR 78 0.840 15.277 17.011 -2.091 -99.200 -91.000 TYR 98 0.840 18.721 27.276 6.226 -99.200 -91.000 HIS 129 0.900 23.822 26.833 17.449 -99.200 -91.000 PHE 141 1.000 28.677 14.668 31.816 -99.200 -91.000 TYR 144 0.840 26.066 11.305 38.563 -99.200 -91.000 HIS 145 0.900 30.101 13.445 35.768 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3htmB1 ASN 177 HA -0.00 0.03 0.03 -0.75 4.76 4.06 3htmB1 ASN 177 HB2 -0.00 -0.01 0.04 -0.04 2.88 2.87 3htmB1 ASN 177 HB3 -0.00 -0.03 0.03 -0.04 2.79 2.75 3htmB1 ASN 177 HD21 -0.00 -0.03 0.01 -0.04 7.03 6.98 3htmB1 ASN 177 HD22 -0.00 0.00 0.03 -0.04 7.74 7.73 3htmB1 VAL 179 HA -0.00 -0.10 0.30 -0.75 4.13 3.57 3htmB1 VAL 179 HB -0.00 -0.01 0.01 -0.04 2.12 2.07 3htmB1 VAL 179 HG13 -0.00 -0.01 -0.21 -0.04 0.97 0.72 3htmB1 VAL 179 HG23 -0.00 -0.01 0.05 -0.04 0.95 0.95 3htmB1 LYS 180 H -0.00 0.08 0.10 -0.55 8.42 8.04 3htmB1 LYS 180 HA -0.00 0.14 0.73 -0.75 4.32 4.43 3htmB1 LYS 180 HB2 0.00 -0.05 0.16 -0.04 1.87 1.94 3htmB1 LYS 180 HB3 0.00 0.00 -0.05 -0.04 1.79 1.71 3htmB1 LYS 180 HG2 0.00 0.05 0.00 -0.04 1.46 1.46 3htmB1 LYS 180 HG3 0.00 0.02 -0.02 -0.04 1.46 1.42 3htmB1 LYS 180 HD2 0.00 -0.03 0.02 -0.04 1.69 1.64 3htmB1 LYS 180 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 3htmB1 LYS 180 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 3htmB1 LYS 180 HE3 0.00 0.04 -0.00 -0.04 2.99 2.99 3htmB1 VAL 181 H -0.00 0.20 0.12 -0.55 8.24 8.01 3htmB1 VAL 181 HA -0.00 0.16 0.76 -0.75 4.13 4.29 3htmB1 VAL 181 HB -0.00 -0.03 0.08 -0.04 2.12 2.12 3htmB1 VAL 181 HG13 -0.00 0.05 -0.10 -0.04 0.97 0.88 3htmB1 VAL 181 HG23 -0.00 0.02 -0.11 -0.04 0.95 0.82 3htmB1 PRO 182 HA 0.00 0.01 0.41 -0.51 4.44 4.36 3htmB1 PRO 182 HB2 -0.00 0.03 -0.04 -0.04 2.28 2.23 3htmB1 PRO 182 HB3 0.00 -0.00 0.08 -0.04 2.02 2.06 3htmB1 PRO 182 HG2 -0.00 0.01 0.06 -0.04 2.03 2.06 3htmB1 PRO 182 HG3 0.00 0.05 0.05 -0.04 2.03 2.10 3htmB1 PRO 182 HD2 -0.00 0.06 0.17 -0.04 3.68 3.86 3htmB1 PRO 182 HD3 -0.00 0.24 0.30 -0.04 3.65 4.15 3htmB1 GLU 183 H 0.00 0.06 0.14 -0.55 8.60 8.26 3htmB1 GLU 183 HA -0.00 0.08 0.50 -0.75 4.29 4.11 3htmB1 GLU 183 HB2 -0.00 0.02 0.09 -0.04 2.09 2.16 3htmB1 GLU 183 HB3 0.00 0.02 0.13 -0.04 1.99 2.09 3htmB1 GLU 183 HG2 0.00 -0.06 0.11 -0.04 2.34 2.34 3htmB1 GLU 183 HG3 0.00 0.04 -0.13 -0.04 2.34 2.21 3htmB1 CYS 184 H -0.00 0.10 0.17 -0.55 8.50 8.22 3htmB1 CYS 184 HA -0.00 0.06 0.40 -0.75 4.58 4.29 3htmB1 CYS 184 HB2 -0.01 0.08 0.16 -0.04 2.97 3.17 3htmB1 CYS 184 HB3 -0.01 0.01 0.17 -0.04 2.97 3.10 3htmB1 ARG 185 H -0.00 0.16 0.14 -0.55 8.46 8.21 3htmB1 ARG 185 HA -0.00 0.21 0.99 -0.75 4.34 4.79 3htmB1 ARG 185 HB2 0.00 -0.08 0.19 -0.04 1.90 1.97 3htmB1 ARG 185 HB3 0.00 0.16 -0.07 -0.04 1.80 1.85 3htmB1 ARG 185 HG2 -0.00 0.02 0.05 -0.04 1.67 1.70 3htmB1 ARG 185 HG3 0.00 -0.03 0.01 -0.04 1.67 1.60 3htmB1 ARG 185 HD2 0.00 -0.03 0.01 -0.04 3.22 3.17 3htmB1 ARG 185 HD3 0.00 0.08 -0.01 -0.04 3.22 3.24 3htmB1 LEU 186 H -0.01 0.15 -0.07 -0.55 8.37 7.90 3htmB1 LEU 186 HA -0.01 0.11 0.45 -0.75 4.35 4.15 3htmB1 LEU 186 HB2 -0.01 -0.00 0.12 -0.04 1.64 1.70 3htmB1 LEU 186 HB3 -0.02 -0.01 0.12 -0.04 1.64 1.68 3htmB1 LEU 186 HG -0.03 0.07 -0.16 -0.04 1.64 1.48 3htmB1 LEU 186 HD13 -0.02 0.00 0.03 -0.04 0.93 0.90 3htmB1 LEU 186 HD23 -0.03 0.02 -0.01 -0.04 0.89 0.83 3htmB1 ALA 187 H -0.01 0.10 -0.07 -0.55 8.40 7.87 3htmB1 ALA 187 HA -0.02 0.21 0.46 -0.75 4.34 4.24 3htmB1 ALA 187 HB3 -0.02 0.03 0.10 -0.04 1.41 1.49 3htmB1 ASP 188 H 0.00 0.08 -0.22 -0.55 8.40 7.72 3htmB1 ASP 188 HA 0.02 0.07 0.37 -0.75 4.63 4.34 3htmB1 ASP 188 HB2 0.01 0.08 0.09 -0.04 2.71 2.85 3htmB1 ASP 188 HB3 0.01 0.02 0.01 -0.04 2.70 2.70 3htmB1 GLU 189 H 0.01 0.44 -0.22 -0.55 8.60 8.28 3htmB1 GLU 189 HA 0.02 0.03 0.49 -0.75 4.29 4.08 3htmB1 GLU 189 HB2 0.01 0.09 0.15 -0.04 2.09 2.29 3htmB1 GLU 189 HB3 0.02 -0.04 0.07 -0.04 1.99 2.00 3htmB1 GLU 189 HG2 0.01 -0.07 0.02 -0.04 2.34 2.25 3htmB1 GLU 189 HG3 0.01 0.40 0.15 -0.04 2.34 2.86 3htmB1 LEU 190 H 0.03 0.58 -0.06 -0.55 8.37 8.37 3htmB1 LEU 190 HA 0.08 -0.01 0.57 -0.75 4.35 4.23 3htmB1 LEU 190 HB2 0.03 0.14 0.22 -0.04 1.64 1.99 3htmB1 LEU 190 HB3 0.10 0.01 0.13 -0.04 1.64 1.85 3htmB1 LEU 190 HG 0.00 0.01 0.09 -0.04 1.64 1.71 3htmB1 LEU 190 HD13 -0.04 -0.02 -0.01 -0.04 0.93 0.82 3htmB1 LEU 190 HD23 -0.01 -0.03 0.04 -0.04 0.89 0.85 3htmB1 GLY 191 H 0.06 0.50 -0.26 -0.55 8.43 8.19 3htmB1 GLY 191 HA2 0.14 0.03 0.45 -0.51 4.01 4.12 3htmB1 GLY 191 HA3 0.08 0.06 0.28 -0.51 4.01 3.92 3htmB1 GLY 192 H 0.05 0.45 -0.15 -0.55 8.43 8.23 3htmB1 GLY 192 HA2 0.02 0.01 0.41 -0.51 4.01 3.94 3htmB1 GLY 192 HA3 0.03 0.06 0.31 -0.51 4.01 3.90 3htmB1 LEU 193 H 0.07 0.40 -0.32 -0.55 8.37 7.97 3htmB1 LEU 193 HA 0.06 -0.03 0.36 -0.75 4.35 3.99 3htmB1 LEU 193 HB2 0.06 0.04 0.18 -0.04 1.64 1.88 3htmB1 LEU 193 HB3 0.15 0.28 0.21 -0.04 1.64 2.23 3htmB1 LEU 193 HG -0.21 -0.02 -0.09 -0.04 1.64 1.27 3htmB1 LEU 193 HD13 0.09 -0.02 0.05 -0.04 0.93 1.01 3htmB1 LEU 193 HD23 -0.06 -0.01 0.02 -0.04 0.89 0.80 3htmB1 TRP 194 H 0.10 0.42 -0.20 -0.55 7.97 7.74 3htmB1 TRP 194 HA -0.32 0.01 0.52 -0.75 4.62 4.07 3htmB1 TRP 194 HB2 -2.13 -0.08 0.13 -0.04 3.23 1.12 3htmB1 TRP 194 HB3 -0.46 0.10 0.21 -0.04 3.23 3.04 3htmB1 TRP 194 HD1 -0.16 -0.02 -0.03 -0.04 7.22 6.98 3htmB1 TRP 194 HE1 -0.09 -0.01 0.00 -0.04 10.20 10.07 3htmB1 TRP 194 HE3 -0.40 -0.10 0.13 -0.04 7.59 7.18 3htmB1 TRP 194 HZ2 -0.07 -0.03 0.02 -0.04 7.44 7.31 3htmB1 TRP 194 HZ3 0.10 0.06 0.01 -0.04 7.13 7.26 3htmB1 TRP 194 HH2 0.12 -0.06 -0.04 -0.04 7.19 7.17 3htmB1 GLU 195 H -0.05 0.56 -0.04 -0.55 8.60 8.53 3htmB1 GLU 195 HA -0.52 0.05 0.52 -0.75 4.29 3.58 3htmB1 GLU 195 HB2 -0.06 0.02 0.14 -0.04 2.09 2.15 3htmB1 GLU 195 HB3 -0.10 -0.06 0.03 -0.04 1.99 1.81 3htmB1 GLU 195 HG2 0.08 0.14 0.05 -0.04 2.34 2.57 3htmB1 GLU 195 HG3 0.02 -0.09 -0.04 -0.04 2.34 2.19 3htmB1 ASN 196 H -0.09 0.63 -0.11 -0.55 8.53 8.41 3htmB1 ASN 196 HA -0.11 0.11 0.70 -0.75 4.76 4.71 3htmB1 ASN 196 HB2 -0.01 0.05 0.02 -0.04 2.88 2.90 3htmB1 ASN 196 HB3 -0.04 -0.08 0.03 -0.04 2.79 2.66 3htmB1 ASN 196 HD21 -0.01 -0.10 -0.01 -0.04 7.03 6.88 3htmB1 ASN 196 HD22 0.00 0.01 -0.10 -0.04 7.74 7.61 3htmB1 SER 197 H -0.11 0.28 -0.29 -0.55 8.46 7.80 3htmB1 SER 197 HA 0.03 0.04 0.31 -0.75 4.49 4.12 3htmB1 SER 197 HB2 -0.15 0.10 -0.21 -0.04 3.95 3.65 3htmB1 SER 197 HB3 -0.11 -0.13 0.15 -0.04 3.93 3.79 3htmB1 ARG 198 H 0.18 0.25 0.03 -0.55 8.46 8.37 3htmB1 ARG 198 HA -0.15 0.14 0.88 -0.75 4.34 4.46 3htmB1 ARG 198 HB2 -0.01 0.07 -0.16 -0.04 1.90 1.75 3htmB1 ARG 198 HB3 0.19 -0.01 0.01 -0.04 1.80 1.95 3htmB1 ARG 198 HG2 -0.00 -0.02 -0.03 -0.04 1.67 1.57 3htmB1 ARG 198 HG3 -0.68 -0.02 -0.09 -0.04 1.67 0.85 3htmB1 ARG 198 HD2 -0.77 -0.04 0.04 -0.04 3.22 2.41 3htmB1 ARG 198 HD3 -0.49 -0.06 0.17 -0.04 3.22 2.79 3htmB1 PHE 199 H -0.44 0.16 0.14 -0.55 8.34 7.65 3htmB1 PHE 199 HA 0.02 0.04 0.33 -0.75 4.62 4.26 3htmB1 PHE 199 HB2 0.12 0.12 -0.01 -0.04 3.15 3.34 3htmB1 PHE 199 HB3 0.06 -0.01 0.16 -0.04 3.06 3.23 3htmB1 PHE 199 HD2 0.04 0.04 -0.14 -0.04 7.28 7.18 3htmB1 PHE 199 HE2 0.01 0.00 -0.02 -0.04 7.38 7.34 3htmB1 PHE 199 HZ 0.01 -0.00 -0.01 -0.04 7.32 7.28 3htmB1 THR 200 H -0.05 0.05 -0.33 -0.55 8.28 7.40 3htmB1 THR 200 HA -0.44 0.06 0.48 -0.75 4.39 3.74 3htmB1 THR 200 HB -0.23 0.11 0.14 -0.04 4.32 4.30 3htmB1 THR 200 HG23 -0.38 -0.01 -0.37 -0.04 1.22 0.42 3htmB1 ASP 201 H -0.15 0.24 0.42 -0.55 8.40 8.36 3htmB1 ASP 201 HA -0.04 0.25 1.01 -0.75 4.63 5.09 3htmB1 ASP 201 HB2 -0.06 0.02 0.22 -0.04 2.71 2.84 3htmB1 ASP 201 HB3 -0.02 0.06 -0.02 -0.04 2.70 2.68 3htmB1 CYS 202 H -0.08 0.28 0.27 -0.55 8.50 8.42 3htmB1 CYS 202 HA -0.02 0.28 0.72 -0.75 4.58 4.79 3htmB1 CYS 202 HB2 0.01 0.21 0.18 -0.04 2.97 3.33 3htmB1 CYS 202 HB3 -0.23 0.00 -0.11 -0.04 2.97 2.59 3htmB1 CYS 203 H 0.07 0.80 0.41 -0.55 8.50 9.24 3htmB1 CYS 203 HA 0.10 0.23 1.00 -0.75 4.58 5.15 3htmB1 CYS 203 HB2 0.03 -0.01 -0.12 -0.04 2.97 2.82 3htmB1 CYS 203 HB3 0.05 0.04 0.09 -0.04 2.97 3.11 3htmB1 LEU 204 H 0.22 0.72 0.31 -0.55 8.37 9.07 3htmB1 LEU 204 HA 0.16 0.36 1.08 -0.75 4.35 5.20 3htmB1 LEU 204 HB2 0.37 -0.01 0.15 -0.04 1.64 2.10 3htmB1 LEU 204 HB3 0.17 -0.01 -0.02 -0.04 1.64 1.74 3htmB1 LEU 204 HG 0.25 -0.04 -0.26 -0.04 1.64 1.55 3htmB1 LEU 204 HD13 0.30 -0.01 -0.13 -0.04 0.93 1.06 3htmB1 LEU 204 HD23 0.25 0.03 -0.13 -0.04 0.89 0.99 3htmB1 CYS 205 H 0.07 0.66 0.25 -0.55 8.50 8.93 3htmB1 CYS 205 HA 0.04 0.33 0.95 -0.75 4.58 5.14 3htmB1 CYS 205 HB2 0.03 0.02 -0.11 -0.04 2.97 2.87 3htmB1 CYS 205 HB3 0.03 -0.08 0.06 -0.04 2.97 2.95 3htmB1 VAL 206 H 0.07 0.89 0.26 -0.55 8.24 8.90 3htmB1 VAL 206 HA -0.06 0.32 1.03 -0.75 4.13 4.67 3htmB1 VAL 206 HB 0.09 -0.03 0.12 -0.04 2.12 2.26 3htmB1 VAL 206 HG13 -0.13 -0.02 -0.12 -0.04 0.97 0.66 3htmB1 VAL 206 HG23 -1.08 0.03 -0.24 -0.04 0.95 -0.39 3htmB1 ALA 207 H 0.01 0.34 0.18 -0.55 8.40 8.38 3htmB1 ALA 207 HA 0.02 0.03 0.36 -0.75 4.34 3.99 3htmB1 ALA 207 HB3 0.03 0.03 0.09 -0.04 1.41 1.52 3htmB1 GLY 208 H 0.00 0.08 -0.32 -0.55 8.43 7.64 3htmB1 GLY 208 HA2 -0.01 -0.02 0.25 -0.51 4.01 3.72 3htmB1 GLY 208 HA3 -0.01 0.12 0.51 -0.51 4.01 4.12 3htmB1 GLN 209 H 0.01 0.71 -0.42 -0.55 8.47 8.22 3htmB1 GLN 209 HA -0.15 0.10 0.80 -0.75 4.36 4.35 3htmB1 GLN 209 HB2 0.09 0.12 0.15 -0.04 2.15 2.47 3htmB1 GLN 209 HB3 -0.43 0.02 0.00 -0.04 2.02 1.56 3htmB1 GLN 209 HG2 -0.07 -0.01 0.01 -0.04 2.40 2.28 3htmB1 GLN 209 HG3 0.00 0.07 -0.02 -0.04 2.39 2.40 3htmB1 GLN 209 HE21 0.10 -0.09 0.02 -0.04 6.97 6.96 3htmB1 GLN 209 HE22 0.06 0.07 0.05 -0.04 7.69 7.83 3htmB1 GLU 210 H -0.32 0.15 0.19 -0.55 8.60 8.08 3htmB1 GLU 210 HA -0.11 0.28 1.02 -0.75 4.29 4.73 3htmB1 GLU 210 HB2 -0.15 -0.02 0.11 -0.04 2.09 1.99 3htmB1 GLU 210 HB3 -0.09 0.01 -0.12 -0.04 1.99 1.75 3htmB1 GLU 210 HG2 -0.02 0.02 -0.17 -0.04 2.34 2.12 3htmB1 GLU 210 HG3 -0.07 -0.01 -0.26 -0.04 2.34 1.96 3htmB1 PHE 211 H 0.19 0.50 0.28 -0.55 8.34 8.75 3htmB1 PHE 211 HA 0.02 0.16 0.99 -0.75 4.62 5.04 3htmB1 PHE 211 HB2 0.40 -0.05 0.10 -0.04 3.15 3.56 3htmB1 PHE 211 HB3 0.40 0.10 0.04 -0.04 3.06 3.56 3htmB1 PHE 211 HD2 0.04 0.14 -0.01 -0.04 7.28 7.41 3htmB1 PHE 211 HE2 0.01 -0.01 -0.05 -0.04 7.38 7.29 3htmB1 PHE 211 HZ 0.09 -0.07 -0.06 -0.04 7.32 7.23 3htmB1 GLN 212 H 0.02 0.17 0.18 -0.55 8.47 8.29 3htmB1 GLN 212 HA 0.07 0.26 0.86 -0.75 4.36 4.79 3htmB1 GLN 212 HB2 -0.07 0.02 0.13 -0.04 2.15 2.19 3htmB1 GLN 212 HB3 -0.06 -0.02 0.09 -0.04 2.02 1.99 3htmB1 GLN 212 HG2 -0.05 -0.04 0.01 -0.04 2.40 2.28 3htmB1 GLN 212 HG3 -0.07 0.02 0.02 -0.04 2.39 2.33 3htmB1 GLN 212 HE21 -0.01 0.00 -0.14 -0.04 6.97 6.78 3htmB1 GLN 212 HE22 -0.03 -0.04 -0.18 -0.04 7.69 7.40 3htmB1 ALA 213 H 0.04 0.48 0.33 -0.55 8.40 8.69 3htmB1 ALA 213 HA 0.39 0.18 0.57 -0.75 4.34 4.73 3htmB1 ALA 213 HB3 0.37 0.00 -0.11 -0.04 1.41 1.64 3htmB1 HIS 214 H 0.48 0.25 0.11 -0.55 8.41 8.70 3htmB1 HIS 214 HA 0.02 0.06 1.05 -0.75 4.63 5.01 3htmB1 HIS 214 HB2 0.06 -0.07 0.14 -0.04 3.26 3.35 3htmB1 HIS 214 HB3 0.05 0.03 0.08 -0.04 3.20 3.32 3htmB1 HIS 214 HD2 0.14 0.15 -0.08 -0.04 6.97 7.14 3htmB1 HIS 214 HE1 0.21 0.12 -0.13 -0.04 7.75 7.91 3htmB1 LYS 215 H -0.15 0.21 0.10 -0.55 8.42 8.03 3htmB1 LYS 215 HA -0.37 0.11 0.30 -0.75 4.32 3.61 3htmB1 LYS 215 HB2 -0.24 -0.06 0.12 -0.04 1.87 1.65 3htmB1 LYS 215 HB3 -0.41 0.11 -0.07 -0.04 1.79 1.38 3htmB1 LYS 215 HG2 -1.92 0.06 -0.01 -0.04 1.46 -0.45 3htmB1 LYS 215 HG3 -0.51 -0.04 -0.05 -0.04 1.46 0.82 3htmB1 LYS 215 HD2 -0.25 -0.04 0.02 -0.04 1.69 1.38 3htmB1 LYS 215 HD3 -0.41 0.06 -0.01 -0.04 1.68 1.28 3htmB1 LYS 215 HE2 -0.45 -0.00 0.03 -0.04 2.99 2.53 3htmB1 LYS 215 HE3 -0.22 0.15 0.07 -0.04 2.99 2.94 3htmB1 ALA 216 H -0.04 0.10 -0.11 -0.55 8.40 7.81 3htmB1 ALA 216 HA -0.01 0.11 0.33 -0.75 4.34 4.03 3htmB1 ALA 216 HB3 -0.01 0.02 0.03 -0.04 1.41 1.41 3htmB1 ILE 217 H -0.03 0.09 -0.28 -0.55 8.25 7.47 3htmB1 ILE 217 HA -0.12 0.10 0.49 -0.75 4.18 3.90 3htmB1 ILE 217 HB -0.33 0.01 0.10 -0.04 1.89 1.64 3htmB1 ILE 217 HG12 -0.16 0.04 -0.01 -0.04 1.49 1.32 3htmB1 ILE 217 HG13 -0.10 -0.13 -0.01 -0.04 1.21 0.93 3htmB1 ILE 217 HG23 -0.56 0.02 -0.12 -0.04 0.93 0.22 3htmB1 ILE 217 HD13 -0.21 0.01 0.01 -0.04 0.88 0.65 3htmB1 LEU 218 H -0.08 0.45 -0.02 -0.55 8.37 8.17 3htmB1 LEU 218 HA -0.07 0.03 0.32 -0.75 4.35 3.87 3htmB1 LEU 218 HB2 0.06 0.08 0.05 -0.04 1.64 1.79 3htmB1 LEU 218 HB3 -0.34 -0.02 -0.04 -0.04 1.64 1.19 3htmB1 LEU 218 HG -0.10 0.01 -0.04 -0.04 1.64 1.47 3htmB1 LEU 218 HD13 -0.77 0.00 -0.12 -0.04 0.93 0.00 3htmB1 LEU 218 HD23 -0.24 -0.00 -0.07 -0.04 0.89 0.54 3htmB1 ALA 219 H 0.10 0.70 -0.24 -0.55 8.40 8.42 3htmB1 ALA 219 HA 0.21 0.04 0.34 -0.75 4.34 4.17 3htmB1 ALA 219 HB3 0.15 0.00 -0.00 -0.04 1.41 1.53 3htmB1 ALA 220 H 0.01 0.49 -0.14 -0.55 8.40 8.22 3htmB1 ALA 220 HA 0.02 0.02 0.45 -0.75 4.34 4.07 3htmB1 ALA 220 HB3 -0.03 -0.02 0.12 -0.04 1.41 1.45 3htmB1 ARG 221 H 0.02 0.23 -0.59 -0.55 8.46 7.57 3htmB1 ARG 221 HA 0.00 0.10 0.80 -0.75 4.34 4.48 3htmB1 ARG 221 HB2 -0.09 0.13 0.04 -0.04 1.90 1.94 3htmB1 ARG 221 HB3 -0.01 -0.03 0.02 -0.04 1.80 1.74 3htmB1 ARG 221 HG2 -0.12 -0.12 0.08 -0.04 1.67 1.47 3htmB1 ARG 221 HG3 -0.01 -0.09 0.13 -0.04 1.67 1.66 3htmB1 ARG 221 HD2 -0.10 -0.05 0.01 -0.04 3.22 3.03 3htmB1 ARG 221 HD3 -0.17 0.04 0.02 -0.04 3.22 3.07 3htmB1 SER 222 H 0.12 0.41 -0.02 -0.55 8.46 8.42 3htmB1 SER 222 HA 0.09 0.27 0.94 -0.75 4.49 5.03 3htmB1 SER 222 HB2 0.19 0.06 -0.02 -0.04 3.95 4.14 3htmB1 SER 222 HB3 0.40 0.09 0.14 -0.04 3.93 4.51 3htmB1 PRO 223 HA 0.04 0.09 0.47 -0.51 4.44 4.53 3htmB1 PRO 223 HB2 -0.01 0.02 0.05 -0.04 2.28 2.31 3htmB1 PRO 223 HB3 0.01 0.00 0.11 -0.04 2.02 2.10 3htmB1 PRO 223 HG2 0.01 0.03 0.13 -0.04 2.03 2.16 3htmB1 PRO 223 HG3 0.03 0.04 0.06 -0.04 2.03 2.11 3htmB1 PRO 223 HD2 0.02 0.21 0.30 -0.04 3.68 4.17 3htmB1 PRO 223 HD3 0.04 0.23 0.15 -0.04 3.65 4.03 3htmB1 VAL 224 H -0.04 0.23 -0.26 -0.55 8.24 7.63 3htmB1 VAL 224 HA -0.09 0.07 0.44 -0.75 4.13 3.80 3htmB1 VAL 224 HB -0.26 -0.01 0.06 -0.04 2.12 1.87 3htmB1 VAL 224 HG13 -0.37 0.02 -0.09 -0.04 0.97 0.49 3htmB1 VAL 224 HG23 -0.18 0.07 -0.07 -0.04 0.95 0.73 3htmB1 PHE 225 H -0.01 0.11 -0.16 -0.55 8.34 7.73 3htmB1 PHE 225 HA -0.24 0.05 0.36 -0.75 4.62 4.04 3htmB1 PHE 225 HB2 0.05 0.17 -0.02 -0.04 3.15 3.32 3htmB1 PHE 225 HB3 0.07 -0.06 -0.24 -0.04 3.06 2.79 3htmB1 PHE 225 HD2 -0.12 0.08 -0.03 -0.04 7.28 7.17 3htmB1 PHE 225 HE2 -0.03 -0.01 -0.09 -0.04 7.38 7.21 3htmB1 PHE 225 HZ -0.12 -0.02 -0.10 -0.04 7.32 7.04 3htmB1 SER 226 H 0.13 0.57 -0.19 -0.55 8.46 8.43 3htmB1 SER 226 HA 0.16 -0.08 0.37 -0.75 4.49 4.18 3htmB1 SER 226 HB2 0.09 0.33 0.18 -0.04 3.95 4.51 3htmB1 SER 226 HB3 0.06 0.01 0.19 -0.04 3.93 4.15 3htmB1 ALA 227 H 0.03 0.58 -0.15 -0.55 8.40 8.31 3htmB1 ALA 227 HA 0.04 -0.04 0.27 -0.75 4.34 3.85 3htmB1 ALA 227 HB3 0.07 0.01 0.14 -0.04 1.41 1.59 3htmB1 PHE 229 HA 0.04 -0.12 0.24 -0.75 4.62 4.03 3htmB1 PHE 229 HB2 0.03 0.10 0.03 -0.04 3.15 3.27 3htmB1 PHE 229 HB3 0.02 -0.12 -0.04 -0.04 3.06 2.88 3htmB1 PHE 229 HD2 0.06 0.00 -0.04 -0.04 7.28 7.25 3htmB1 PHE 229 HE2 -0.06 -0.05 -0.09 -0.04 7.38 7.14 3htmB1 PHE 229 HZ -0.06 -0.03 -0.11 -0.04 7.32 7.08 3htmB1 GLU 230 H -0.02 0.61 -0.79 -0.55 8.60 7.85 3htmB1 GLU 230 HA -0.09 -0.02 0.51 -0.75 4.29 3.93 3htmB1 GLU 230 HB2 -0.15 0.27 0.07 -0.04 2.09 2.23 3htmB1 GLU 230 HB3 -0.84 -0.02 0.00 -0.04 1.99 1.10 3htmB1 GLU 230 HG2 -0.18 -0.06 -0.03 -0.04 2.34 2.02 3htmB1 GLU 230 HG3 -0.32 -0.06 0.04 -0.04 2.34 1.97 3htmB1 HIS 231 H -0.08 0.51 0.07 -0.55 8.41 8.36 3htmB1 HIS 231 HA 0.04 0.09 0.91 -0.75 4.63 4.92 3htmB1 HIS 231 HB2 0.02 0.09 0.24 -0.04 3.26 3.57 3htmB1 HIS 231 HB3 0.02 -0.10 0.10 -0.04 3.20 3.18 3htmB1 HIS 231 HD2 0.02 0.04 0.06 -0.04 6.97 7.03 3htmB1 HIS 231 HE1 0.02 -0.05 -0.05 -0.04 7.75 7.63 3htmB1 GLU 232 H 0.09 0.26 -0.10 -0.55 8.60 8.30 3htmB1 GLU 232 HA 0.08 0.19 0.66 -0.75 4.29 4.46 3htmB1 GLU 232 HB2 0.10 0.09 -0.21 -0.04 2.09 2.03 3htmB1 GLU 232 HB3 0.11 0.02 -0.04 -0.04 1.99 2.05 3htmB1 GLU 232 HG2 0.12 -0.07 -0.09 -0.04 2.34 2.26 3htmB1 GLU 232 HG3 0.08 0.07 -0.33 -0.04 2.34 2.13 3htmB1 GLU 234 HA 0.03 -0.12 0.40 -0.75 4.29 3.84 3htmB1 GLU 234 HB2 0.04 0.06 0.05 -0.04 2.09 2.20 3htmB1 GLU 234 HB3 0.03 -0.12 -0.04 -0.04 1.99 1.83 3htmB1 GLU 234 HG2 0.03 0.04 0.10 -0.04 2.34 2.47 3htmB1 GLU 234 HG3 0.03 0.04 0.03 -0.04 2.34 2.39 3htmB1 GLU 235 H 0.03 0.14 0.22 -0.55 8.60 8.44 3htmB1 GLU 235 HA 0.03 0.15 0.59 -0.75 4.29 4.31 3htmB1 GLU 235 HB2 0.02 0.07 0.16 -0.04 2.09 2.30 3htmB1 GLU 235 HB3 0.02 -0.07 0.19 -0.04 1.99 2.10 3htmB1 GLU 235 HG2 0.02 0.00 -0.00 -0.04 2.34 2.32 3htmB1 GLU 235 HG3 0.02 0.01 -0.25 -0.04 2.34 2.07 3htmB1 SER 236 H 0.03 0.03 0.01 -0.55 8.46 7.98 3htmB1 SER 236 HA 0.02 0.06 0.29 -0.75 4.49 4.11 3htmB1 SER 236 HB2 0.02 0.08 -0.07 -0.04 3.95 3.94 3htmB1 SER 236 HB3 0.02 0.00 0.09 -0.04 3.93 4.01 3htmB1 LYS 237 H 0.04 0.20 -1.05 -0.55 8.42 7.06 3htmB1 LYS 237 HA 0.05 0.09 0.56 -0.75 4.32 4.26 3htmB1 LYS 237 HB2 0.07 0.20 0.03 -0.04 1.87 2.12 3htmB1 LYS 237 HB3 0.08 0.05 0.04 -0.04 1.79 1.92 3htmB1 LYS 237 HG2 0.04 -0.09 -0.10 -0.04 1.46 1.28 3htmB1 LYS 237 HG3 0.05 0.04 -0.02 -0.04 1.46 1.49 3htmB1 LYS 237 HD2 0.07 0.04 -0.01 -0.04 1.69 1.74 3htmB1 LYS 237 HD3 0.06 0.05 0.05 -0.04 1.68 1.80 3htmB1 LYS 237 HE2 0.04 -0.04 0.00 -0.04 2.99 2.95 3htmB1 LYS 237 HE3 0.04 -0.03 -0.00 -0.04 2.99 2.95 3htmB1 LYS 238 H 0.04 0.82 0.03 -0.55 8.42 8.76 3htmB1 LYS 238 HA 0.03 0.01 0.38 -0.75 4.32 3.99 3htmB1 ASN 239 H 0.08 0.14 -0.12 -0.55 8.53 8.08 3htmB1 ASN 239 HA 0.11 0.02 0.30 -0.75 4.76 4.43 3htmB1 ASN 239 HB2 0.01 0.23 0.10 -0.04 2.88 3.19 3htmB1 ASN 239 HB3 -0.03 -0.01 0.39 -0.04 2.79 3.10 3htmB1 ASN 239 HD21 0.00 -0.05 -0.07 -0.04 7.03 6.87 3htmB1 ASN 239 HD22 0.00 0.10 -0.25 -0.04 7.74 7.56 3htmB1 ARG 240 H 0.08 0.39 -0.72 -0.55 8.46 7.66 3htmB1 ARG 240 HA 0.09 0.14 0.97 -0.75 4.34 4.79 3htmB1 ARG 240 HB2 0.05 0.03 0.02 -0.04 1.90 1.95 3htmB1 ARG 240 HB3 0.06 0.20 0.24 -0.04 1.80 2.25 3htmB1 ARG 240 HG2 0.06 -0.08 -0.24 -0.04 1.67 1.37 3htmB1 ARG 240 HG3 0.05 -0.06 -0.07 -0.04 1.67 1.55 3htmB1 ARG 240 HD2 0.02 0.00 -0.04 -0.04 3.22 3.16 3htmB1 ARG 240 HD3 0.03 0.02 -0.03 -0.04 3.22 3.20 3htmB1 VAL 241 H 0.16 0.69 0.27 -0.55 8.24 8.82 3htmB1 VAL 241 HA 0.13 0.13 0.82 -0.75 4.13 4.46 3htmB1 VAL 241 HB 0.24 -0.04 0.11 -0.04 2.12 2.39 3htmB1 VAL 241 HG13 0.21 -0.00 -0.20 -0.04 0.97 0.93 3htmB1 VAL 241 HG23 0.30 0.02 -0.16 -0.04 0.95 1.07 3htmB1 GLU 242 H 0.08 0.20 0.16 -0.55 8.60 8.50 3htmB1 GLU 242 HA 0.06 0.19 1.11 -0.75 4.29 4.90 3htmB1 GLU 242 HB2 0.04 0.00 -0.00 -0.04 2.09 2.09 3htmB1 GLU 242 HB3 0.05 0.01 -0.02 -0.04 1.99 1.99 3htmB1 GLU 242 HG2 0.05 0.03 0.14 -0.04 2.34 2.51 3htmB1 GLU 242 HG3 0.05 -0.05 -0.00 -0.04 2.34 2.30 3htmB1 ILE 243 H 0.02 0.80 0.30 -0.55 8.25 8.82 3htmB1 ILE 243 HA 0.11 0.10 0.85 -0.75 4.18 4.48 3htmB1 ILE 243 HB -0.07 0.02 0.07 -0.04 1.89 1.86 3htmB1 ILE 243 HG12 0.25 0.05 -0.22 -0.04 1.49 1.53 3htmB1 ILE 243 HG13 0.13 0.02 -0.31 -0.04 1.21 1.02 3htmB1 ILE 243 HG23 0.17 -0.02 -0.16 -0.04 0.93 0.87 3htmB1 ILE 243 HD13 0.26 0.01 -0.14 -0.04 0.88 0.97 3htmB1 ASN 244 H 0.06 0.17 0.16 -0.55 8.53 8.38 3htmB1 ASN 244 HA 0.03 0.17 0.97 -0.75 4.76 5.17 3htmB1 ASN 244 HB2 0.03 0.04 0.00 -0.04 2.88 2.91 3htmB1 ASN 244 HB3 0.03 0.00 0.10 -0.04 2.79 2.87 3htmB1 ASN 244 HD21 0.03 0.06 -0.05 -0.04 7.03 7.02 3htmB1 ASN 244 HD22 0.03 0.01 0.00 -0.04 7.74 7.73 3htmB1 ASP 245 H 0.08 0.06 0.02 -0.55 8.40 8.01 3htmB1 ASP 245 HA 0.04 0.24 0.84 -0.75 4.63 5.00 3htmB1 ASP 245 HB2 0.04 0.03 0.17 -0.04 2.71 2.91 3htmB1 ASP 245 HB3 0.03 -0.01 0.03 -0.04 2.70 2.71 3htmB1 VAL 246 H 0.06 0.26 -0.46 -0.55 8.24 7.55 3htmB1 VAL 246 HA 0.06 0.11 0.65 -0.75 4.13 4.20 3htmB1 VAL 246 HB 0.13 -0.02 -0.16 -0.04 2.12 2.04 3htmB1 VAL 246 HG13 0.11 0.04 -0.20 -0.04 0.97 0.88 3htmB1 VAL 246 HG23 0.18 -0.01 -0.35 -0.04 0.95 0.73 3htmB1 GLU 247 H 0.05 0.13 0.06 -0.55 8.60 8.29 3htmB1 GLU 247 HA 0.05 0.20 0.51 -0.75 4.29 4.30 3htmB1 GLU 247 HB2 0.04 -0.03 0.12 -0.04 2.09 2.18 3htmB1 GLU 247 HB3 0.05 -0.07 -0.01 -0.04 1.99 1.92 3htmB1 GLU 247 HG2 0.04 0.07 0.04 -0.04 2.34 2.44 3htmB1 GLU 247 HG3 0.03 0.02 -0.01 -0.04 2.34 2.34 3htmB1 PRO 248 HA 0.11 0.11 0.34 -0.51 4.44 4.49 3htmB1 PRO 248 HB2 0.13 -0.04 0.10 -0.04 2.28 2.42 3htmB1 PRO 248 HB3 0.25 0.10 0.05 -0.04 2.02 2.39 3htmB1 PRO 248 HG2 0.09 0.09 0.09 -0.04 2.03 2.26 3htmB1 PRO 248 HG3 0.11 0.15 0.01 -0.04 2.03 2.25 3htmB1 PRO 248 HD2 0.06 0.06 0.20 -0.04 3.68 3.96 3htmB1 PRO 248 HD3 0.05 0.20 0.23 -0.04 3.65 4.09 3htmB1 GLU 249 H 0.08 0.12 -0.17 -0.55 8.60 8.09 3htmB1 GLU 249 HA 0.09 0.12 0.35 -0.75 4.29 4.09 3htmB1 GLU 249 HB2 0.06 0.03 0.05 -0.04 2.09 2.19 3htmB1 GLU 249 HB3 0.05 -0.04 0.01 -0.04 1.99 1.97 3htmB1 GLU 249 HG2 0.03 0.02 -0.26 -0.04 2.34 2.09 3htmB1 GLU 249 HG3 0.05 0.01 0.02 -0.04 2.34 2.38 3htmB1 VAL 250 H 0.06 0.13 -0.34 -0.55 8.24 7.55 3htmB1 VAL 250 HA 0.01 0.07 0.39 -0.75 4.13 3.84 3htmB1 VAL 250 HB 0.05 0.07 0.02 -0.04 2.12 2.22 3htmB1 VAL 250 HG13 -0.01 0.02 -0.24 -0.04 0.97 0.70 3htmB1 VAL 250 HG23 0.02 -0.02 -0.06 -0.04 0.95 0.84 3htmB1 PHE 251 H 0.15 0.54 -0.18 -0.55 8.34 8.30 3htmB1 PHE 251 HA -0.12 0.00 0.25 -0.75 4.62 4.00 3htmB1 PHE 251 HB2 -0.08 -0.05 -0.17 -0.04 3.15 2.81 3htmB1 PHE 251 HB3 -0.15 0.12 0.05 -0.04 3.06 3.03 3htmB1 PHE 251 HD2 -0.43 -0.01 -0.16 -0.04 7.28 6.64 3htmB1 PHE 251 HE2 -0.26 -0.00 -0.12 -0.04 7.38 6.96 3htmB1 PHE 251 HZ 0.00 -0.01 -0.11 -0.04 7.32 7.16 3htmB1 LYS 252 H 0.06 0.49 -0.21 -0.55 8.42 8.21 3htmB1 LYS 252 HA -0.16 0.04 0.35 -0.75 4.32 3.80 3htmB1 LYS 252 HB2 0.07 0.06 0.06 -0.04 1.87 2.02 3htmB1 LYS 252 HB3 0.13 -0.03 -0.04 -0.04 1.79 1.81 3htmB1 LYS 252 HG2 0.19 0.00 0.00 -0.04 1.46 1.62 3htmB1 LYS 252 HG3 0.08 0.11 0.02 -0.04 1.46 1.63 3htmB1 LYS 252 HD2 0.15 -0.05 -0.06 -0.04 1.69 1.69 3htmB1 LYS 252 HD3 0.21 -0.01 -0.03 -0.04 1.68 1.81 3htmB1 LYS 252 HE2 0.54 0.03 -0.05 -0.04 2.99 3.47 3htmB1 LYS 252 HE3 0.34 -0.03 -0.14 -0.04 2.99 3.11 3htmB1 GLU 253 H -0.04 0.28 -0.45 -0.55 8.60 7.84 3htmB1 GLU 253 HA -0.02 -0.01 0.23 -0.75 4.29 3.74 3htmB1 GLU 253 HB2 -0.01 0.07 0.06 -0.04 2.09 2.17 3htmB1 GLU 253 HB3 -0.05 0.13 0.09 -0.04 1.99 2.13 3htmB1 GLU 253 HG2 -0.02 0.01 -0.14 -0.04 2.34 2.16 3htmB1 GLU 253 HG3 -0.02 -0.01 0.04 -0.04 2.34 2.31 3htmB1 CYS 256 HA -0.24 -0.11 0.32 -0.75 4.58 3.80 3htmB1 CYS 256 HB2 -0.01 0.03 -0.20 -0.04 2.97 2.74 3htmB1 CYS 256 HB3 -0.04 0.17 -0.87 -0.04 2.97 2.19 3htmB1 PHE 257 H 0.03 0.61 0.50 -0.55 8.34 8.93 3htmB1 PHE 257 HA -0.06 -0.02 0.57 -0.75 4.62 4.36 3htmB1 PHE 257 HB2 -0.07 0.07 0.03 -0.04 3.15 3.14 3htmB1 PHE 257 HB3 -0.11 0.01 0.06 -0.04 3.06 2.98 3htmB1 PHE 257 HD2 -0.05 0.03 -0.32 -0.04 7.28 6.89 3htmB1 PHE 257 HE2 -0.03 0.07 -0.11 -0.04 7.38 7.27 3htmB1 PHE 257 HZ -0.02 -0.08 -0.06 -0.04 7.32 7.12 3htmB1 ILE 258 H -0.04 0.23 -0.18 -0.55 8.25 7.71 3htmB1 ILE 258 HA -0.22 0.08 0.32 -0.75 4.18 3.61 3htmB1 ILE 258 HB -0.17 0.03 -0.01 -0.04 1.89 1.69 3htmB1 ILE 258 HG12 0.06 0.06 -0.05 -0.04 1.49 1.52 3htmB1 ILE 258 HG13 0.08 -0.05 -0.04 -0.04 1.21 1.16 3htmB1 ILE 258 HG23 -0.30 -0.00 -0.28 -0.04 0.93 0.31 3htmB1 ILE 258 HD13 0.06 0.01 -0.06 -0.04 0.88 0.84 3htmB1 TYR 259 H -0.04 0.14 -0.36 -0.55 8.29 7.49 3htmB1 TYR 259 HA -0.15 0.12 0.58 -0.75 4.56 4.36 3htmB1 TYR 259 HB2 -0.21 0.06 0.06 -0.04 3.06 2.92 3htmB1 TYR 259 HB3 -0.04 0.03 -0.16 -0.04 2.98 2.76 3htmB1 TYR 259 HD2 -0.29 0.07 0.02 -0.04 7.15 6.91 3htmB1 TYR 259 HE2 -0.23 -0.00 -0.03 -0.04 6.85 6.54 3htmB1 THR 260 H -0.12 0.43 -0.07 -0.55 8.28 7.98 3htmB1 THR 260 HA -0.06 0.20 1.12 -0.75 4.39 4.90 3htmB1 THR 260 HB -0.02 -0.13 0.03 -0.04 4.32 4.16 3htmB1 THR 260 HG23 0.04 0.03 -0.14 -0.04 1.22 1.11 3htmB1 GLY 261 H -0.42 0.71 0.24 -0.55 8.43 8.42 3htmB1 GLY 261 HA2 -0.96 0.05 0.35 -0.51 4.01 2.94 3htmB1 GLY 261 HA3 -0.26 0.04 0.57 -0.51 4.01 3.85 3htmB1 LYS 262 H -0.06 0.17 -0.13 -0.55 8.42 7.84 3htmB1 LYS 262 HA 0.11 0.19 0.86 -0.75 4.32 4.74 3htmB1 LYS 262 HB2 0.02 0.01 -0.12 -0.04 1.87 1.73 3htmB1 LYS 262 HB3 0.04 -0.07 -0.03 -0.04 1.79 1.68 3htmB1 LYS 262 HG2 0.02 0.04 -0.16 -0.04 1.46 1.32 3htmB1 LYS 262 HG3 -0.01 0.10 -0.55 -0.04 1.46 0.96 3htmB1 LYS 262 HD2 0.01 -0.01 -0.12 -0.04 1.69 1.52 3htmB1 LYS 262 HD3 0.01 -0.03 -0.08 -0.04 1.68 1.54 3htmB1 LYS 262 HE2 0.00 -0.00 -0.05 -0.04 2.99 2.90 3htmB1 LYS 262 HE3 -0.01 0.08 -0.06 -0.04 2.99 2.96 3htmB1 ALA 263 H 0.07 0.16 -0.05 -0.55 8.40 8.04 3htmB1 ALA 263 HA 0.05 0.23 0.64 -0.75 4.34 4.50 3htmB1 ALA 263 HB3 0.03 0.02 0.04 -0.04 1.41 1.47 3htmB1 PRO 264 HA 0.02 0.07 0.40 -0.51 4.44 4.43 3htmB1 PRO 264 HB2 0.03 0.05 -0.04 -0.04 2.28 2.27 3htmB1 PRO 264 HB3 0.02 0.04 0.06 -0.04 2.02 2.10 3htmB1 PRO 264 HG2 0.03 0.09 -0.03 -0.04 2.03 2.09 3htmB1 PRO 264 HG3 0.03 0.02 -0.02 -0.04 2.03 2.02 3htmB1 PRO 264 HD2 0.03 0.15 0.02 -0.04 3.68 3.85 3htmB1 PRO 264 HD3 0.04 0.17 -0.29 -0.04 3.65 3.53 3htmB1 ASN 265 H 0.02 0.14 -0.37 -0.55 8.53 7.77 3htmB1 ASN 265 HA 0.01 0.21 0.92 -0.75 4.76 5.15 3htmB1 ASN 265 HB2 0.01 0.05 0.01 -0.04 2.88 2.91 3htmB1 ASN 265 HB3 0.01 -0.02 0.13 -0.04 2.79 2.87 3htmB1 ASN 265 HD21 0.03 0.03 -0.09 -0.04 7.03 6.97 3htmB1 ASN 265 HD22 0.03 0.05 -0.07 -0.04 7.74 7.71 3htmB1 LEU 266 H 0.00 0.44 -0.26 -0.55 8.37 8.01 3htmB1 LEU 266 HA -0.02 0.05 0.40 -0.75 4.35 4.03 3htmB1 LEU 266 HB2 -0.03 -0.01 0.13 -0.04 1.64 1.69 3htmB1 LEU 266 HB3 -0.01 0.10 0.16 -0.04 1.64 1.85 3htmB1 LEU 266 HG -0.02 -0.05 -0.08 -0.04 1.64 1.45 3htmB1 LEU 266 HD13 -0.04 -0.00 -0.01 -0.04 0.93 0.84 3htmB1 LEU 266 HD23 -0.05 0.02 0.04 -0.04 0.89 0.86 3htmB1 ASP 267 H -0.00 0.09 -0.18 -0.55 8.40 7.76 3htmB1 ASP 267 HA -0.01 0.06 0.32 -0.75 4.63 4.24 3htmB1 ASP 267 HB2 -0.00 -0.02 0.03 -0.04 2.71 2.68 3htmB1 ASP 267 HB3 -0.01 0.02 -0.03 -0.04 2.70 2.65 3htmB1 LYS 268 H -0.00 0.15 -0.31 -0.55 8.42 7.71 3htmB1 LYS 268 HA -0.00 0.16 0.50 -0.75 4.32 4.22 3htmB1 LYS 268 HB2 0.00 -0.02 0.08 -0.04 1.87 1.89 3htmB1 LYS 268 HB3 0.00 -0.04 0.02 -0.04 1.79 1.73 3htmB1 LYS 268 HG2 0.01 0.16 0.06 -0.04 1.46 1.64 3htmB1 LYS 268 HG3 0.01 -0.02 0.04 -0.04 1.46 1.45 3htmB1 LYS 268 HD2 0.01 -0.02 0.02 -0.04 1.69 1.65 3htmB1 LYS 268 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 3htmB1 LYS 268 HE2 0.02 0.03 -0.00 -0.04 2.99 2.99 3htmB1 LYS 268 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 3htmB1 ALA 270 HA -0.04 -0.00 0.32 -0.75 4.34 3.86 3htmB1 ALA 270 HB3 -0.03 0.01 0.03 -0.04 1.41 1.39 3htmB1 ASP 271 H -0.02 0.23 0.16 -0.55 8.40 8.22 3htmB1 ASP 271 HA -0.03 0.11 0.48 -0.75 4.63 4.44 3htmB1 ASP 271 HB2 0.00 0.01 0.03 -0.04 2.71 2.72 3htmB1 ASP 271 HB3 -0.01 0.03 0.10 -0.04 2.70 2.79 3htmB1 ASP 272 H -0.03 0.19 0.01 -0.55 8.40 8.02 3htmB1 ASP 272 HA -0.06 0.11 0.47 -0.75 4.63 4.40 3htmB1 ASP 272 HB2 -0.02 0.05 0.03 -0.04 2.71 2.74 3htmB1 ASP 272 HB3 -0.01 -0.03 0.01 -0.04 2.70 2.63 3htmB1 LEU 273 H -0.05 0.18 -0.31 -0.55 8.37 7.64 3htmB1 LEU 273 HA -0.06 0.05 0.40 -0.75 4.35 3.99 3htmB1 LEU 273 HB2 -0.05 -0.01 0.04 -0.04 1.64 1.58 3htmB1 LEU 273 HB3 -0.07 0.16 0.04 -0.04 1.64 1.73 3htmB1 LEU 273 HG -0.12 0.02 -0.10 -0.04 1.64 1.40 3htmB1 LEU 273 HD13 -0.08 -0.02 0.02 -0.04 0.93 0.81 3htmB1 LEU 273 HD23 -0.07 0.01 0.01 -0.04 0.89 0.80 3htmB1 LEU 274 H -0.08 0.47 -0.25 -0.55 8.37 7.96 3htmB1 LEU 274 HA -0.10 0.07 0.38 -0.75 4.35 3.95 3htmB1 LEU 274 HB2 -0.06 0.10 0.08 -0.04 1.64 1.72 3htmB1 LEU 274 HB3 -0.09 0.11 0.15 -0.04 1.64 1.77 3htmB1 LEU 274 HG -0.04 0.00 -0.27 -0.04 1.64 1.29 3htmB1 LEU 274 HD13 -0.03 -0.02 0.01 -0.04 0.93 0.85 3htmB1 LEU 274 HD23 0.03 -0.03 -0.13 -0.04 0.89 0.73 3htmB1 ALA 275 H -0.25 0.38 -0.22 -0.55 8.40 7.76 3htmB1 ALA 275 HA -0.61 0.06 0.43 -0.75 4.34 3.46 3htmB1 ALA 275 HB3 -0.52 0.03 0.10 -0.04 1.41 0.98 3htmB1 ALA 276 H -0.09 0.42 -0.21 -0.55 8.40 7.97 3htmB1 ALA 276 HA 0.08 0.03 0.41 -0.75 4.34 4.12 3htmB1 ALA 276 HB3 0.00 0.01 0.03 -0.04 1.41 1.41 3htmB1 ALA 277 H -0.07 0.83 -0.10 -0.55 8.40 8.52 3htmB1 ALA 277 HA -0.03 -0.03 0.36 -0.75 4.34 3.89 3htmB1 ALA 277 HB3 -0.14 0.04 0.00 -0.04 1.41 1.27 3htmB1 ASP 278 H -0.07 0.59 -0.25 -0.55 8.40 8.13 3htmB1 ASP 278 HA -0.03 -0.03 0.40 -0.75 4.63 4.22 3htmB1 ASP 278 HB2 0.00 0.08 0.13 -0.04 2.71 2.88 3htmB1 ASP 278 HB3 -0.03 0.08 0.23 -0.04 2.70 2.93 3htmB1 LYS 279 H -0.04 0.64 -0.06 -0.55 8.42 8.41 3htmB1 LYS 279 HA -0.15 0.01 0.42 -0.75 4.32 3.85 3htmB1 LYS 279 HB2 -0.08 -0.03 0.13 -0.04 1.87 1.85 3htmB1 LYS 279 HB3 -0.01 0.11 0.18 -0.04 1.79 2.03 3htmB1 LYS 279 HG2 -0.26 -0.05 -0.08 -0.04 1.46 1.03 3htmB1 LYS 279 HG3 -0.84 0.01 -0.20 -0.04 1.46 0.38 3htmB1 LYS 279 HD2 -0.19 0.01 0.05 -0.04 1.69 1.51 3htmB1 LYS 279 HD3 -0.08 -0.00 0.02 -0.04 1.68 1.57 3htmB1 LYS 279 HE2 -0.12 -0.06 -0.03 -0.04 2.99 2.73 3htmB1 LYS 279 HE3 -0.34 0.03 -0.01 -0.04 2.99 2.63 3htmB1 TYR 280 H 0.05 0.39 -0.42 -0.55 8.29 7.76 3htmB1 TYR 280 HA -0.20 0.17 0.92 -0.75 4.56 4.70 3htmB1 TYR 280 HB2 -0.11 0.08 0.05 -0.04 3.06 3.04 3htmB1 TYR 280 HB3 -0.24 -0.09 0.13 -0.04 2.98 2.74 3htmB1 TYR 280 HD2 -0.64 0.14 -0.03 -0.04 7.15 6.58 3htmB1 TYR 280 HE2 -0.24 -0.02 -0.12 -0.04 6.85 6.42 3htmB1 ALA 281 H -0.06 0.46 -0.39 -0.55 8.40 7.86 3htmB1 ALA 281 HA -0.03 0.08 0.34 -0.75 4.34 3.97 3htmB1 ALA 281 HB3 -0.03 -0.01 0.08 -0.04 1.41 1.41 3htmB1 LEU 282 H 0.00 0.59 -0.13 -0.55 8.37 8.30 3htmB1 LEU 282 HA 0.08 0.22 0.74 -0.75 4.35 4.64 3htmB1 LEU 282 HB2 -0.08 -0.04 0.19 -0.04 1.64 1.67 3htmB1 LEU 282 HB3 -0.05 -0.12 0.10 -0.04 1.64 1.52 3htmB1 LEU 282 HG 0.09 0.08 -0.15 -0.04 1.64 1.62 3htmB1 LEU 282 HD13 0.08 -0.02 -0.06 -0.04 0.93 0.89 3htmB1 LEU 282 HD23 0.20 0.02 -0.02 -0.04 0.89 1.05 3htmB1 GLU 283 H 0.02 0.46 -0.04 -0.55 8.60 8.50 3htmB1 GLU 283 HA -0.02 0.06 0.26 -0.75 4.29 3.83 3htmB1 GLU 283 HB2 0.01 0.12 0.14 -0.04 2.09 2.32 3htmB1 GLU 283 HB3 0.03 -0.05 0.14 -0.04 1.99 2.07 3htmB1 GLU 283 HG2 0.01 0.02 0.01 -0.04 2.34 2.34 3htmB1 GLU 283 HG3 0.00 -0.04 -0.16 -0.04 2.34 2.11 3htmB1 ARG 284 H 0.07 0.17 -0.05 -0.55 8.46 8.09 3htmB1 ARG 284 HA 0.00 0.03 0.44 -0.75 4.34 4.07 3htmB1 ARG 284 HB2 0.12 0.01 0.10 -0.04 1.90 2.08 3htmB1 ARG 284 HB3 0.36 0.03 0.06 -0.04 1.80 2.20 3htmB1 ARG 284 HG2 0.24 0.06 -0.20 -0.04 1.67 1.72 3htmB1 ARG 284 HG3 0.07 -0.05 0.04 -0.04 1.67 1.69 3htmB1 ARG 284 HD2 0.08 -0.03 0.02 -0.04 3.22 3.25 3htmB1 ARG 284 HD3 0.16 0.03 0.01 -0.04 3.22 3.38 3htmB1 LEU 285 H -0.45 0.14 -0.25 -0.55 8.37 7.26 3htmB1 LEU 285 HA -0.57 0.05 0.36 -0.75 4.35 3.43 3htmB1 LEU 285 HB2 -2.21 -0.05 0.02 -0.04 1.64 -0.64 3htmB1 LEU 285 HB3 -0.58 0.13 0.07 -0.04 1.64 1.22 3htmB1 LEU 285 HG -0.32 0.03 -0.21 -0.04 1.64 1.10 3htmB1 LEU 285 HD13 -0.39 -0.01 0.00 -0.04 0.93 0.49 3htmB1 LEU 285 HD23 -0.29 -0.02 -0.04 -0.04 0.89 0.50 3htmB1 LYS 286 H -0.18 0.43 -0.24 -0.55 8.42 7.87 3htmB1 LYS 286 HA -0.11 0.00 0.39 -0.75 4.32 3.85 3htmB1 LYS 286 HB2 -0.08 0.02 -0.10 -0.04 1.87 1.67 3htmB1 LYS 286 HB3 -0.06 0.20 0.12 -0.04 1.79 2.01 3htmB1 LYS 286 HG2 -0.03 -0.12 -0.18 -0.04 1.46 1.09 3htmB1 LYS 286 HG3 -0.04 0.02 -0.00 -0.04 1.46 1.39 3htmB1 LYS 286 HD2 -0.03 -0.02 -0.12 -0.04 1.69 1.48 3htmB1 LYS 286 HD3 -0.02 -0.06 -0.03 -0.04 1.68 1.52 3htmB1 LYS 286 HE2 -0.00 -0.12 -0.14 -0.04 2.99 2.69 3htmB1 LYS 286 HE3 0.01 0.15 -0.04 -0.04 2.99 3.07 3htmB1 VAL 287 H -0.07 0.41 -0.16 -0.55 8.24 7.87 3htmB1 VAL 287 HA -0.03 -0.06 0.33 -0.75 4.13 3.60 3htmB1 VAL 287 HB -0.03 0.17 0.17 -0.04 2.12 2.40 3htmB1 VAL 287 HG13 -0.01 -0.03 0.08 -0.04 0.97 0.97 3htmB1 VAL 287 HG23 -0.02 -0.00 0.03 -0.04 0.95 0.92 3htmB1 CYS 289 HA -0.05 -0.10 0.34 -0.75 4.58 4.02 3htmB1 CYS 289 HB2 -0.07 0.15 0.09 -0.04 2.97 3.09 3htmB1 CYS 289 HB3 -0.06 0.01 0.03 -0.04 2.97 2.92 3htmB1 GLU 290 H -0.04 0.53 -1.23 -0.55 8.60 7.30 3htmB1 GLU 290 HA -0.02 -0.04 0.41 -0.75 4.29 3.88 3htmB1 GLU 290 HB2 -0.03 0.23 0.16 -0.04 2.09 2.41 3htmB1 GLU 290 HB3 -0.02 -0.16 -0.02 -0.04 1.99 1.74 3htmB1 GLU 290 HG2 -0.01 -0.08 0.01 -0.04 2.34 2.21 3htmB1 GLU 290 HG3 -0.03 0.53 0.03 -0.04 2.34 2.82 3htmB1 ASP 291 H -0.03 0.61 0.28 -0.55 8.40 8.71 3htmB1 ASP 291 HA -0.02 0.02 0.42 -0.75 4.63 4.30 3htmB1 ASP 291 HB2 -0.02 0.07 0.09 -0.04 2.71 2.81 3htmB1 ASP 291 HB3 -0.02 0.01 -0.01 -0.04 2.70 2.65 3htmB1 ALA 292 H -0.03 0.18 -0.25 -0.55 8.40 7.76 3htmB1 ALA 292 HA -0.02 0.05 0.39 -0.75 4.34 4.00 3htmB1 ALA 292 HB3 -0.02 0.03 0.04 -0.04 1.41 1.42 3htmB1 LEU 293 H -0.03 0.67 -0.06 -0.55 8.37 8.41 3htmB1 LEU 293 HA -0.04 0.02 0.36 -0.75 4.35 3.93 3htmB1 LEU 293 HB2 -0.03 0.08 0.11 -0.04 1.64 1.76 3htmB1 LEU 293 HB3 -0.03 -0.07 -0.04 -0.04 1.64 1.45 3htmB1 LEU 293 HG -0.03 0.15 -0.02 -0.04 1.64 1.70 3htmB1 LEU 293 HD13 -0.02 -0.02 -0.20 -0.04 0.93 0.66 3htmB1 LEU 293 HD23 -0.02 -0.04 -0.06 -0.04 0.89 0.73 3htmB1 CYS 294 H -0.04 0.62 -0.21 -0.55 8.50 8.32 3htmB1 CYS 294 HA -0.07 -0.03 0.33 -0.75 4.58 4.05 3htmB1 CYS 294 HB2 -0.03 0.05 0.12 -0.04 2.97 3.07 3htmB1 CYS 294 HB3 -0.03 0.11 0.13 -0.04 2.97 3.14 3htmB1 SER 295 H -0.04 0.41 -0.36 -0.55 8.46 7.93 3htmB1 SER 295 HA -0.03 0.02 0.44 -0.75 4.49 4.17 3htmB1 SER 295 HB2 -0.02 0.13 0.11 -0.04 3.95 4.13 3htmB1 SER 295 HB3 -0.02 -0.09 0.10 -0.04 3.93 3.88 3htmB1 ASN 296 H -0.06 0.43 -0.41 -0.55 8.53 7.95 3htmB1 ASN 296 HA -0.04 0.15 0.82 -0.75 4.76 4.93 3htmB1 ASN 296 HB2 -0.05 0.06 0.06 -0.04 2.88 2.90 3htmB1 ASN 296 HB3 -0.04 -0.12 0.12 -0.04 2.79 2.71 3htmB1 ASN 296 HD21 -0.02 -0.04 -0.06 -0.04 7.03 6.87 3htmB1 ASN 296 HD22 -0.03 -0.06 -0.07 -0.04 7.74 7.54 3htmB1 LEU 297 H -0.15 0.40 -0.32 -0.55 8.37 7.75 3htmB1 LEU 297 HA -0.29 -0.12 0.37 -0.75 4.35 3.56 3htmB1 LEU 297 HB2 -0.35 0.22 0.17 -0.04 1.64 1.63 3htmB1 LEU 297 HB3 -1.22 -0.09 -0.05 -0.04 1.64 0.25 3htmB1 LEU 297 HG -0.19 0.09 0.04 -0.04 1.64 1.54 3htmB1 LEU 297 HD13 -0.17 -0.00 -0.05 -0.04 0.93 0.67 3htmB1 LEU 297 HD23 -0.27 -0.04 -0.01 -0.04 0.89 0.52 3htmB1 SER 298 H -0.23 0.06 0.27 -0.55 8.46 8.02 3htmB1 SER 298 HA 0.09 0.26 0.80 -0.75 4.49 4.88 3htmB1 SER 298 HB2 0.03 -0.04 0.16 -0.04 3.95 4.06 3htmB1 SER 298 HB3 -0.02 0.28 -0.08 -0.04 3.93 4.06 3htmB1 VAL 299 H 0.14 0.24 0.16 -0.55 8.24 8.23 3htmB1 VAL 299 HA 0.21 0.12 0.40 -0.75 4.13 4.11 3htmB1 VAL 299 HB -0.00 -0.05 0.14 -0.04 2.12 2.17 3htmB1 VAL 299 HG13 -0.02 0.02 -0.06 -0.04 0.97 0.88 3htmB1 VAL 299 HG23 -0.24 0.03 0.09 -0.04 0.95 0.78 3htmB1 GLU 300 H 0.03 0.05 -0.20 -0.55 8.60 7.94 3htmB1 GLU 300 HA 0.02 0.12 0.43 -0.75 4.29 4.11 3htmB1 GLU 300 HB2 0.01 -0.00 0.09 -0.04 2.09 2.15 3htmB1 GLU 300 HB3 0.01 -0.01 0.06 -0.04 1.99 2.00 3htmB1 GLU 300 HG2 0.01 0.01 0.07 -0.04 2.34 2.38 3htmB1 GLU 300 HG3 0.01 0.01 0.01 -0.04 2.34 2.32 3htmB1 ASN 301 H -0.01 0.09 -0.15 -0.55 8.53 7.91 3htmB1 ASN 301 HA -0.00 0.23 1.02 -0.75 4.76 5.26 3htmB1 ASN 301 HB2 -0.03 -0.03 0.10 -0.04 2.88 2.88 3htmB1 ASN 301 HB3 -0.02 0.02 0.00 -0.04 2.79 2.75 3htmB1 ASN 301 HD21 -0.07 0.94 0.14 -0.04 7.03 8.00 3htmB1 ASN 301 HD22 -0.04 -0.08 0.02 -0.04 7.74 7.61 3htmB1 ALA 302 H 0.02 0.69 0.03 -0.55 8.40 8.59 3htmB1 ALA 302 HA -0.08 -0.00 0.35 -0.75 4.34 3.85 3htmB1 ALA 302 HB3 0.21 0.04 0.04 -0.04 1.41 1.66 3htmB1 ALA 303 H 0.05 0.22 -0.18 -0.55 8.40 7.94 3htmB1 ALA 303 HA 0.04 0.06 0.40 -0.75 4.34 4.09 3htmB1 ALA 303 HB3 0.03 0.03 0.05 -0.04 1.41 1.48 3htmB1 GLU 304 H 0.01 0.21 -0.16 -0.55 8.60 8.12 3htmB1 GLU 304 HA 0.01 0.03 0.44 -0.75 4.29 4.02 3htmB1 GLU 304 HB2 -0.00 0.12 0.15 -0.04 2.09 2.33 3htmB1 GLU 304 HB3 0.00 -0.03 0.03 -0.04 1.99 1.96 3htmB1 GLU 304 HG2 0.01 -0.01 0.05 -0.04 2.34 2.34 3htmB1 GLU 304 HG3 0.01 -0.02 0.09 -0.04 2.34 2.38 3htmB1 ILE 305 H -0.01 0.52 -0.11 -0.55 8.25 8.10 3htmB1 ILE 305 HA -0.00 0.01 0.40 -0.75 4.18 3.83 3htmB1 ILE 305 HB -0.05 0.11 0.05 -0.04 1.89 1.97 3htmB1 ILE 305 HG12 -0.03 -0.05 -0.03 -0.04 1.49 1.34 3htmB1 ILE 305 HG13 -0.03 0.02 -0.02 -0.04 1.21 1.13 3htmB1 ILE 305 HG23 -0.03 -0.00 -0.21 -0.04 0.93 0.64 3htmB1 ILE 305 HD13 -0.08 -0.00 -0.14 -0.04 0.88 0.61 3htmB1 LEU 306 H 0.01 0.52 -0.18 -0.55 8.37 8.17 3htmB1 LEU 306 HA 0.01 0.01 0.36 -0.75 4.35 3.98 3htmB1 LEU 306 HB2 0.03 0.04 0.04 -0.04 1.64 1.71 3htmB1 LEU 306 HB3 0.02 0.15 0.15 -0.04 1.64 1.91 3htmB1 LEU 306 HG 0.01 -0.01 -0.27 -0.04 1.64 1.32 3htmB1 LEU 306 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.87 3htmB1 LEU 306 HD23 0.03 0.00 -0.08 -0.04 0.89 0.81 3htmB1 ILE 307 H 0.00 0.44 -0.15 -0.55 8.25 8.00 3htmB1 ILE 307 HA -0.02 0.02 0.40 -0.75 4.18 3.84 3htmB1 ILE 307 HB -0.00 0.15 0.15 -0.04 1.89 2.14 3htmB1 ILE 307 HG12 -0.01 -0.04 0.03 -0.04 1.49 1.43 3htmB1 ILE 307 HG13 0.00 0.14 0.10 -0.04 1.21 1.41 3htmB1 ILE 307 HG23 -0.02 -0.02 -0.12 -0.04 0.93 0.73 3htmB1 ILE 307 HD13 -0.00 -0.01 -0.00 -0.04 0.88 0.82 3htmB1 LEU 308 H 0.00 0.45 -0.22 -0.55 8.37 8.05 3htmB1 LEU 308 HA 0.01 0.01 0.38 -0.75 4.35 3.99 3htmB1 LEU 308 HB2 0.03 0.05 0.12 -0.04 1.64 1.80 3htmB1 LEU 308 HB3 0.03 0.17 0.15 -0.04 1.64 1.95 3htmB1 LEU 308 HG 0.14 -0.01 -0.15 -0.04 1.64 1.58 3htmB1 LEU 308 HD13 0.18 0.00 0.03 -0.04 0.93 1.10 3htmB1 LEU 308 HD23 0.02 -0.02 -0.00 -0.04 0.89 0.85 3htmB1 ALA 309 H 0.01 0.54 -0.26 -0.55 8.40 8.13 3htmB1 ALA 309 HA 0.03 0.00 0.36 -0.75 4.34 3.98 3htmB1 ALA 309 HB3 0.00 0.07 0.03 -0.04 1.41 1.47 3htmB1 ASP 310 H -0.03 0.40 -0.37 -0.55 8.40 7.84 3htmB1 ASP 310 HA -0.03 0.04 0.58 -0.75 4.63 4.46 3htmB1 ASP 310 HB2 -0.04 0.12 0.14 -0.04 2.71 2.88 3htmB1 ASP 310 HB3 -0.04 -0.04 0.03 -0.04 2.70 2.61 3htmB1 LEU 311 H -0.15 0.45 -0.07 -0.55 8.37 8.06 3htmB1 LEU 311 HA -0.17 0.08 0.53 -0.75 4.35 4.03 3htmB1 LEU 311 HB2 -0.58 0.07 0.08 -0.04 1.64 1.17 3htmB1 LEU 311 HB3 -0.37 -0.04 0.11 -0.04 1.64 1.30 3htmB1 LEU 311 HG -0.12 0.21 0.08 -0.04 1.64 1.77 3htmB1 LEU 311 HD13 -0.09 -0.03 -0.03 -0.04 0.93 0.74 3htmB1 LEU 311 HD23 -0.09 -0.01 -0.03 -0.04 0.89 0.72 3htmB1 HIS 312 H -0.13 0.19 -0.46 -0.55 8.41 7.45 3htmB1 HIS 312 HA -0.02 0.23 0.86 -0.75 4.63 4.94 3htmB1 HIS 312 HB2 -0.02 0.01 -0.04 -0.04 3.26 3.17 3htmB1 HIS 312 HB3 -0.03 0.01 0.05 -0.04 3.20 3.19 3htmB1 HIS 312 HD2 -0.02 0.08 -0.01 -0.04 6.97 6.97 3htmB1 HIS 312 HE1 -0.01 -0.05 -0.02 -0.04 7.75 7.63 3htmB1 SER 313 H -0.03 0.26 -0.34 -0.55 8.46 7.81 3htmB1 SER 313 HA -0.01 0.05 0.30 -0.75 4.49 4.07 3htmB1 SER 313 HB2 0.00 0.12 -0.13 -0.04 3.95 3.90 3htmB1 SER 313 HB3 -0.01 -0.08 0.18 -0.04 3.93 3.98 3htmB1 ALA 314 H 0.02 0.51 -0.15 -0.55 8.40 8.23 3htmB1 ALA 314 HA 0.00 0.15 0.72 -0.75 4.34 4.46 3htmB1 ALA 314 HB3 0.02 -0.00 0.07 -0.04 1.41 1.46 3htmB1 ASP 315 H -0.00 0.39 -0.04 -0.55 8.40 8.21 3htmB1 ASP 315 HA -0.00 0.07 0.29 -0.75 4.63 4.23 3htmB1 ASP 315 HB2 -0.00 -0.03 0.13 -0.04 2.71 2.76 3htmB1 ASP 315 HB3 -0.00 0.01 -0.01 -0.04 2.70 2.66 3htmB1 GLN 316 H -0.00 0.17 -0.04 -0.55 8.47 8.04 3htmB1 GLN 316 HA -0.00 0.06 0.38 -0.75 4.36 4.05 3htmB1 GLN 316 HB2 -0.01 0.01 0.04 -0.04 2.15 2.15 3htmB1 GLN 316 HB3 -0.01 0.06 -0.02 -0.04 2.02 2.00 3htmB1 GLN 316 HG2 -0.00 0.01 0.03 -0.04 2.40 2.39 3htmB1 GLN 316 HG3 -0.01 -0.02 0.06 -0.04 2.39 2.38 3htmB1 GLN 316 HE21 -0.00 0.03 0.01 -0.04 6.97 6.96 3htmB1 GLN 316 HE22 -0.01 -0.01 0.02 -0.04 7.69 7.65 3htmB1 LEU 317 H -0.01 0.11 -0.38 -0.55 8.37 7.54 3htmB1 LEU 317 HA -0.01 0.08 0.36 -0.75 4.35 4.03 3htmB1 LEU 317 HB2 -0.01 -0.03 0.08 -0.04 1.64 1.64 3htmB1 LEU 317 HB3 -0.00 0.15 0.10 -0.04 1.64 1.84 3htmB1 LEU 317 HG -0.01 0.00 -0.25 -0.04 1.64 1.34 3htmB1 LEU 317 HD13 -0.03 0.01 -0.01 -0.04 0.93 0.86 3htmB1 LEU 317 HD23 -0.00 -0.00 -0.07 -0.04 0.89 0.78 3htmB1 LYS 318 H 0.00 0.52 -0.12 -0.55 8.42 8.27 3htmB1 LYS 318 HA 0.01 0.03 0.39 -0.75 4.32 4.00 3htmB1 LYS 318 HB2 0.00 0.03 -0.03 -0.04 1.87 1.84 3htmB1 LYS 318 HB3 0.00 0.11 0.16 -0.04 1.79 2.01 3htmB1 LYS 318 HG2 0.01 -0.03 -0.39 -0.04 1.46 1.01 3htmB1 LYS 318 HG3 0.01 -0.03 -0.05 -0.04 1.46 1.35 3htmB1 LYS 318 HD2 -0.00 0.03 -0.08 -0.04 1.69 1.59 3htmB1 LYS 318 HD3 0.00 -0.00 -0.06 -0.04 1.68 1.57 3htmB1 LYS 318 HE2 0.01 -0.02 -0.08 -0.04 2.99 2.85 3htmB1 LYS 318 HE3 0.01 -0.01 -0.07 -0.04 2.99 2.88 3htmB1 THR 319 H 0.01 0.58 0.02 -0.55 8.28 8.33 3htmB1 THR 319 HA 0.02 -0.01 0.38 -0.75 4.39 4.03 3htmB1 THR 319 HB 0.01 0.09 0.11 -0.04 4.32 4.48 3htmB1 THR 319 HG23 0.01 -0.01 -0.11 -0.04 1.22 1.07 3htmB1 GLN 320 H 0.01 0.51 -0.32 -0.55 8.47 8.12 3htmB1 GLN 320 HA 0.03 0.01 0.53 -0.75 4.36 4.18 3htmB1 GLN 320 HB2 -0.00 0.13 0.12 -0.04 2.15 2.36 3htmB1 GLN 320 HB3 0.01 -0.03 0.06 -0.04 2.02 2.02 3htmB1 GLN 320 HG2 0.00 0.16 0.08 -0.04 2.40 2.60 3htmB1 GLN 320 HG3 -0.00 -0.03 -0.01 -0.04 2.39 2.31 3htmB1 GLN 320 HE21 0.00 -0.01 -0.04 -0.04 6.97 6.87 3htmB1 GLN 320 HE22 0.00 -0.02 -0.07 -0.04 7.69 7.56 3htmB1 ALA 321 H 0.02 0.48 -0.18 -0.55 8.40 8.17 3htmB1 ALA 321 HA 0.05 0.02 0.51 -0.75 4.34 4.17 3htmB1 ALA 321 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 3htmB1 VAL 322 H 0.05 0.65 -0.01 -0.55 8.24 8.38 3htmB1 VAL 322 HA 0.07 0.03 0.43 -0.75 4.13 3.90 3htmB1 VAL 322 HB 0.03 0.08 0.12 -0.04 2.12 2.31 3htmB1 VAL 322 HG13 0.03 -0.01 -0.15 -0.04 0.97 0.80 3htmB1 VAL 322 HG23 0.03 0.02 -0.03 -0.04 0.95 0.93 3htmB1 ASP 323 H 0.06 0.48 -0.15 -0.55 8.40 8.25 3htmB1 ASP 323 HA 0.05 -0.00 0.37 -0.75 4.63 4.30 3htmB1 ASP 323 HB2 0.06 0.09 0.15 -0.04 2.71 2.96 3htmB1 ASP 323 HB3 0.02 -0.04 0.01 -0.04 2.70 2.65 3htmB1 PHE 324 H 0.22 0.49 -0.20 -0.55 8.34 8.30 3htmB1 PHE 324 HA 0.05 -0.01 0.30 -0.75 4.62 4.21 3htmB1 PHE 324 HB2 0.05 0.13 0.15 -0.04 3.15 3.44 3htmB1 PHE 324 HB3 0.08 0.07 0.14 -0.04 3.06 3.30 3htmB1 PHE 324 HD2 0.12 0.02 -0.12 -0.04 7.28 7.26 3htmB1 PHE 324 HE2 0.11 0.01 -0.26 -0.04 7.38 7.19 3htmB1 PHE 324 HZ -0.07 -0.20 -0.22 -0.04 7.32 6.79 3htmB1 ILE 325 H 0.28 0.49 -0.23 -0.55 8.25 8.25 3htmB1 ILE 325 HA 0.15 -0.03 0.32 -0.75 4.18 3.86 3htmB1 ILE 325 HB 0.11 0.12 0.12 -0.04 1.89 2.20 3htmB1 ILE 325 HG12 0.21 -0.09 -0.01 -0.04 1.49 1.55 3htmB1 ILE 325 HG13 0.26 0.16 0.06 -0.04 1.21 1.65 3htmB1 ILE 325 HG23 0.07 -0.02 -0.14 -0.04 0.93 0.80 3htmB1 ILE 325 HD13 0.09 -0.03 -0.13 -0.04 0.88 0.77 3htmB1 ASN 326 H 0.06 0.50 -0.21 -0.55 8.53 8.33 3htmB1 ASN 326 HA 0.01 -0.01 0.37 -0.75 4.76 4.37 3htmB1 ASN 326 HB2 0.04 0.08 0.21 -0.04 2.88 3.17 3htmB1 ASN 326 HB3 0.02 -0.07 -0.01 -0.04 2.79 2.68 3htmB1 ASN 326 HD21 0.03 -0.10 -0.11 -0.04 7.03 6.82 3htmB1 ASN 326 HD22 0.03 -0.05 -0.09 -0.04 7.74 7.59 3htmB1 TYR 327 H 0.06 0.62 0.05 -0.55 8.29 8.46 3htmB1 TYR 327 HA -0.14 -0.06 0.33 -0.75 4.56 3.93 3htmB1 TYR 327 HB2 -0.17 -0.05 0.09 -0.04 3.06 2.89 3htmB1 TYR 327 HB3 -0.43 0.15 0.07 -0.04 2.98 2.73 3htmB1 TYR 327 HD2 -0.61 0.02 -0.06 -0.04 7.15 6.46 3htmB1 TYR 327 HE2 -0.14 -0.03 -0.01 -0.04 6.85 6.64 3htmB1 HIS 328 H -0.12 0.39 -0.76 -0.55 8.41 7.37 3htmB1 HIS 328 HA -0.26 0.07 0.81 -0.75 4.63 4.49 3htmB1 HIS 328 HB2 -0.24 0.12 0.14 -0.04 3.26 3.24 3htmB1 HIS 328 HB3 -0.16 -0.12 0.18 -0.04 3.20 3.06 3htmB1 HIS 328 HD2 -2.09 0.02 -0.17 -0.04 6.97 4.68 3htmB1 HIS 328 HE1 0.02 -0.03 -0.03 -0.04 7.75 7.66 3htmB1 ALA 329 H -0.18 0.36 -0.31 -0.55 8.40 7.73 3htmB1 ALA 329 HA -0.03 0.22 0.79 -0.75 4.34 4.56 3htmB1 ALA 329 HB3 -0.06 0.02 0.04 -0.04 1.41 1.37