============================================================================= 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. TYR 3 0.840 38.781 32.890 19.565 -99.200 -91.000 TYR 6 0.840 44.681 37.504 28.932 -99.200 -91.000 TYR 13 0.840 44.891 52.557 40.374 -99.200 -91.000 HIS 17 0.900 42.077 64.768 39.672 -99.200 -91.000 HIS 25 0.900 37.428 38.541 35.537 -99.200 -91.000 PHE 27 1.000 34.384 38.348 31.745 -99.200 -91.000 TRP 38 1.040 33.131 43.182 40.121 -99.200 -91.000 TRP6 38 1.020 34.608 42.278 41.738 -99.200 -91.000 TYR 46 0.840 25.280 51.017 38.738 -99.200 -91.000 TYR 48 0.840 30.199 51.376 33.181 -99.200 -91.000 TYR 52 0.840 34.913 50.017 26.888 -99.200 -91.000 PHE 72 1.000 45.122 47.341 30.148 -99.200 -91.000 PHE 77 1.000 31.549 61.053 23.052 -99.200 -91.000 PHE 83 1.000 40.136 49.377 32.942 -99.200 -91.000 TRP 94 1.040 44.635 42.078 30.545 -99.200 -91.000 TRP6 94 1.020 42.514 41.787 29.535 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zc3D1 GLY 171 HA2 0.06 -0.02 0.13 -0.51 4.01 3.67 1zc3D1 GLY 171 HA3 0.05 -0.12 0.22 -0.51 4.01 3.65 1zc3D1 GLN 172 H 0.07 0.04 0.08 -0.55 8.47 8.13 1zc3D1 GLN 172 HA 0.12 -0.02 0.48 -0.75 4.36 4.18 1zc3D1 GLN 172 HB2 0.05 0.00 0.12 -0.04 2.15 2.28 1zc3D1 GLN 172 HB3 0.05 0.02 0.09 -0.04 2.02 2.14 1zc3D1 GLN 172 HG2 0.02 0.00 -0.01 -0.04 2.40 2.37 1zc3D1 GLN 172 HG3 0.03 0.02 -0.13 -0.04 2.39 2.27 1zc3D1 GLN 172 HE21 -0.00 -0.12 0.01 -0.04 6.97 6.82 1zc3D1 GLN 172 HE22 0.01 0.06 -0.01 -0.04 7.69 7.71 1zc3D1 TYR 173 H -0.04 0.09 0.30 -0.55 8.29 8.09 1zc3D1 TYR 173 HA 0.02 0.08 0.43 -0.75 4.56 4.33 1zc3D1 TYR 173 HB2 0.01 -0.05 0.08 -0.04 3.06 3.06 1zc3D1 TYR 173 HB3 0.01 0.23 -0.17 -0.04 2.98 3.01 1zc3D1 TYR 173 HD2 0.02 0.21 -0.18 -0.04 7.15 7.16 1zc3D1 TYR 173 HE2 0.01 0.03 -0.06 -0.04 6.85 6.79 1zc3D1 LEU 174 H 0.14 0.19 0.11 -0.55 8.37 8.26 1zc3D1 LEU 174 HA -0.03 0.12 0.78 -0.75 4.35 4.47 1zc3D1 LEU 174 HB2 0.06 -0.03 0.06 -0.04 1.64 1.69 1zc3D1 LEU 174 HB3 0.07 0.01 0.16 -0.04 1.64 1.84 1zc3D1 LEU 174 HG 0.06 -0.01 -0.23 -0.04 1.64 1.43 1zc3D1 LEU 174 HD13 0.16 0.04 -0.05 -0.04 0.93 1.04 1zc3D1 LEU 174 HD23 0.13 -0.01 -0.06 -0.04 0.89 0.92 1zc3D1 VAL 175 H -0.15 0.45 0.38 -0.55 8.24 8.38 1zc3D1 VAL 175 HA 0.04 0.08 0.48 -0.75 4.13 3.97 1zc3D1 VAL 175 HB -0.06 0.01 -0.07 -0.04 2.12 1.96 1zc3D1 VAL 175 HG13 0.00 -0.01 -0.11 -0.04 0.97 0.81 1zc3D1 VAL 175 HG23 -0.46 0.01 -0.18 -0.04 0.95 0.28 1zc3D1 TYR 176 H 0.03 0.42 0.22 -0.55 8.29 8.42 1zc3D1 TYR 176 HA -0.18 0.11 0.57 -0.75 4.56 4.32 1zc3D1 TYR 176 HB2 -0.26 0.14 -0.38 -0.04 3.06 2.52 1zc3D1 TYR 176 HB3 -0.44 -0.08 -0.10 -0.04 2.98 2.33 1zc3D1 TYR 176 HD2 -1.28 0.03 -0.07 -0.04 7.15 5.79 1zc3D1 TYR 176 HE2 -1.28 -0.03 -0.05 -0.04 6.85 5.44 1zc3D1 ASN 177 H -1.06 0.31 0.24 -0.55 8.53 7.48 1zc3D1 ASN 177 HA -0.18 0.24 0.65 -0.75 4.76 4.72 1zc3D1 ASN 177 HB2 -0.27 0.10 0.26 -0.04 2.88 2.93 1zc3D1 ASN 177 HB3 0.00 -0.01 -0.10 -0.04 2.79 2.64 1zc3D1 ASN 177 HD21 0.09 -0.02 -0.10 -0.04 7.03 6.96 1zc3D1 ASN 177 HD22 0.39 0.01 -0.08 -0.04 7.74 8.01 1zc3D1 GLY 178 H -0.44 0.48 0.36 -0.55 8.43 8.28 1zc3D1 GLY 178 HA2 -0.17 0.01 0.43 -0.51 4.01 3.77 1zc3D1 GLY 178 HA3 -0.05 0.10 0.55 -0.51 4.01 4.11 1zc3D1 ASP 179 H 0.03 0.10 0.24 -0.55 8.40 8.22 1zc3D1 ASP 179 HA -0.03 0.24 0.90 -0.75 4.63 4.99 1zc3D1 ASP 179 HB2 0.12 -0.05 0.12 -0.04 2.71 2.85 1zc3D1 ASP 179 HB3 0.16 0.08 0.16 -0.04 2.70 3.06 1zc3D1 LEU 180 H -0.02 0.63 0.46 -0.55 8.37 8.90 1zc3D1 LEU 180 HA 0.03 0.21 0.79 -0.75 4.35 4.63 1zc3D1 LEU 180 HB2 -0.21 -0.05 -0.12 -0.04 1.64 1.21 1zc3D1 LEU 180 HB3 -0.09 -0.00 -0.07 -0.04 1.64 1.43 1zc3D1 LEU 180 HG -0.07 0.01 -0.68 -0.04 1.64 0.86 1zc3D1 LEU 180 HD13 -0.90 -0.02 -0.21 -0.04 0.93 -0.23 1zc3D1 LEU 180 HD23 -0.01 0.01 -0.15 -0.04 0.89 0.69 1zc3D1 VAL 181 H 0.05 0.55 0.30 -0.55 8.24 8.59 1zc3D1 VAL 181 HA -0.07 0.16 1.02 -0.75 4.13 4.49 1zc3D1 VAL 181 HB 0.12 -0.01 0.13 -0.04 2.12 2.32 1zc3D1 VAL 181 HG13 -0.22 0.03 -0.18 -0.04 0.97 0.55 1zc3D1 VAL 181 HG23 0.00 -0.01 -0.10 -0.04 0.95 0.81 1zc3D1 GLU 182 H -0.10 0.64 0.23 -0.55 8.60 8.83 1zc3D1 GLU 182 HA -0.14 0.26 0.88 -0.75 4.29 4.54 1zc3D1 GLU 182 HB2 0.12 -0.04 0.04 -0.04 2.09 2.18 1zc3D1 GLU 182 HB3 -0.10 -0.09 0.14 -0.04 1.99 1.89 1zc3D1 GLU 182 HG2 -0.22 0.00 -0.07 -0.04 2.34 2.01 1zc3D1 GLU 182 HG3 -0.70 0.17 0.14 -0.04 2.34 1.91 1zc3D1 TYR 183 H -0.18 0.65 0.34 -0.55 8.29 8.56 1zc3D1 TYR 183 HA -0.11 0.18 0.82 -0.75 4.56 4.69 1zc3D1 TYR 183 HB2 -0.18 -0.08 -0.17 -0.04 3.06 2.59 1zc3D1 TYR 183 HB3 -0.11 0.04 -0.27 -0.04 2.98 2.60 1zc3D1 TYR 183 HD2 -0.10 0.06 -0.53 -0.04 7.15 6.55 1zc3D1 TYR 183 HE2 -0.05 -0.01 -0.08 -0.04 6.85 6.67 1zc3D1 GLU 184 H 0.02 0.70 0.17 -0.55 8.60 8.94 1zc3D1 GLU 184 HA -0.05 0.09 0.68 -0.75 4.29 4.25 1zc3D1 GLU 184 HB2 -0.02 0.12 0.09 -0.04 2.09 2.24 1zc3D1 GLU 184 HB3 0.03 -0.17 0.16 -0.04 1.99 1.98 1zc3D1 GLU 184 HG2 -0.00 0.06 0.10 -0.04 2.34 2.45 1zc3D1 GLU 184 HG3 0.02 0.08 0.03 -0.04 2.34 2.43 1zc3D1 ALA 185 H -0.06 0.23 0.18 -0.55 8.40 8.20 1zc3D1 ALA 185 HA -0.07 0.11 0.23 -0.75 4.34 3.85 1zc3D1 ALA 185 HB3 -0.08 0.01 -0.03 -0.04 1.41 1.27 1zc3D1 ASP 186 H -0.04 0.05 -0.09 -0.55 8.40 7.78 1zc3D1 ASP 186 HA -0.13 0.18 0.53 -0.75 4.63 4.46 1zc3D1 ASP 186 HB2 -0.09 -0.06 0.09 -0.04 2.71 2.60 1zc3D1 ASP 186 HB3 -0.37 0.06 -0.02 -0.04 2.70 2.33 1zc3D1 HIS 187 H 0.08 -0.00 -0.12 -0.55 8.41 7.82 1zc3D1 HIS 187 HA -0.02 0.30 0.90 -0.75 4.63 5.06 1zc3D1 HIS 187 HB2 -0.01 -0.07 0.01 -0.04 3.26 3.15 1zc3D1 HIS 187 HB3 -0.01 0.05 0.12 -0.04 3.20 3.31 1zc3D1 HIS 187 HD2 -0.01 0.04 -0.02 -0.04 6.97 6.92 1zc3D1 HIS 187 HE1 -0.02 0.00 -0.04 -0.04 7.75 7.65 1zc3D1 MET 188 H 0.02 0.22 -0.30 -0.55 8.47 7.87 1zc3D1 MET 188 HA 0.05 0.12 0.22 -0.75 4.52 4.15 1zc3D1 MET 188 HB2 0.01 0.12 -0.22 -0.04 2.15 2.03 1zc3D1 MET 188 HB3 -0.03 0.03 0.13 -0.04 2.03 2.12 1zc3D1 MET 188 HG2 -0.04 0.05 -0.28 -0.04 2.63 2.31 1zc3D1 MET 188 HG3 -0.06 -0.03 -0.17 -0.04 2.56 2.26 1zc3D1 MET 188 HE3 -0.27 0.02 -0.13 -0.04 2.10 1.68 1zc3D1 ALA 189 H 0.08 -0.05 -0.20 -0.55 8.40 7.69 1zc3D1 ALA 189 HA 0.07 0.16 0.69 -0.75 4.34 4.50 1zc3D1 ALA 189 HB3 -0.00 -0.00 0.03 -0.04 1.41 1.40 1zc3D1 GLN 190 H -0.03 0.13 0.19 -0.55 8.47 8.21 1zc3D1 GLN 190 HA -0.97 0.07 0.52 -0.75 4.36 3.24 1zc3D1 GLN 190 HB2 -0.22 0.01 0.13 -0.04 2.15 2.04 1zc3D1 GLN 190 HB3 -0.18 -0.03 0.14 -0.04 2.02 1.90 1zc3D1 GLN 190 HG2 -0.38 0.19 -0.14 -0.04 2.40 2.03 1zc3D1 GLN 190 HG3 -0.88 -0.01 -0.03 -0.04 2.39 1.43 1zc3D1 GLN 190 HE21 -0.07 -0.06 -0.01 -0.04 6.97 6.79 1zc3D1 GLN 190 HE22 -0.15 0.11 -0.03 -0.04 7.69 7.58 1zc3D1 LEU 191 H -0.45 0.67 0.24 -0.55 8.37 8.28 1zc3D1 LEU 191 HA -0.14 0.14 0.80 -0.75 4.35 4.39 1zc3D1 LEU 191 HB2 -0.17 0.03 0.01 -0.04 1.64 1.48 1zc3D1 LEU 191 HB3 -0.10 -0.05 0.11 -0.04 1.64 1.56 1zc3D1 LEU 191 HG -0.14 0.04 -0.23 -0.04 1.64 1.26 1zc3D1 LEU 191 HD13 -0.08 -0.02 -0.18 -0.04 0.93 0.62 1zc3D1 LEU 191 HD23 -0.07 0.03 -0.13 -0.04 0.89 0.67 1zc3D1 GLN 192 H -0.15 0.08 0.15 -0.55 8.47 8.00 1zc3D1 GLN 192 HA -0.20 0.29 1.16 -0.75 4.36 4.85 1zc3D1 GLN 192 HB2 -0.30 0.04 0.25 -0.04 2.15 2.09 1zc3D1 GLN 192 HB3 -0.14 0.03 0.00 -0.04 2.02 1.87 1zc3D1 GLN 192 HG2 -0.10 -0.13 0.05 -0.04 2.40 2.18 1zc3D1 GLN 192 HG3 -0.22 0.08 -0.09 -0.04 2.39 2.13 1zc3D1 GLN 192 HE21 0.03 -0.19 0.26 -0.04 6.97 7.03 1zc3D1 GLN 192 HE22 -0.08 -0.00 0.11 -0.04 7.69 7.68 1zc3D1 ARG 193 H -0.42 0.13 0.26 -0.55 8.46 7.87 1zc3D1 ARG 193 HA -0.24 0.15 0.82 -0.75 4.34 4.32 1zc3D1 ARG 193 HB2 -0.98 -0.02 0.18 -0.04 1.90 1.04 1zc3D1 ARG 193 HB3 -0.34 0.04 0.15 -0.04 1.80 1.61 1zc3D1 ARG 193 HG2 -0.19 -0.03 0.10 -0.04 1.67 1.51 1zc3D1 ARG 193 HG3 -0.13 0.00 0.09 -0.04 1.67 1.58 1zc3D1 ARG 193 HD2 0.02 -0.02 0.02 -0.04 3.22 3.20 1zc3D1 ARG 193 HD3 -0.06 0.06 -0.03 -0.04 3.22 3.15 1zc3D1 VAL 194 H -0.15 0.67 0.53 -0.55 8.24 8.73 1zc3D1 VAL 194 HA -0.27 0.19 0.90 -0.75 4.13 4.19 1zc3D1 VAL 194 HB -0.02 0.05 -0.04 -0.04 2.12 2.08 1zc3D1 VAL 194 HG13 -0.05 -0.00 -0.27 -0.04 0.97 0.61 1zc3D1 VAL 194 HG23 -0.12 -0.01 -0.24 -0.04 0.95 0.54 1zc3D1 HIS 195 H 0.28 0.68 0.38 -0.55 8.41 9.20 1zc3D1 HIS 195 HA 0.02 0.20 1.09 -0.75 4.63 5.19 1zc3D1 HIS 195 HB2 0.32 -0.00 -0.04 -0.04 3.26 3.50 1zc3D1 HIS 195 HB3 0.11 -0.04 0.07 -0.04 3.20 3.30 1zc3D1 HIS 195 HD2 -1.95 0.01 -0.20 -0.04 6.97 4.78 1zc3D1 HIS 195 HE1 -0.03 -0.04 -0.06 -0.04 7.75 7.58 1zc3D1 GLY 196 H -0.41 0.65 0.34 -0.55 8.43 8.47 1zc3D1 GLY 196 HA2 0.00 0.35 1.15 -0.51 4.01 5.00 1zc3D1 GLY 196 HA3 -0.09 -0.01 0.32 -0.51 4.01 3.72 1zc3D1 PHE 197 H 0.36 0.77 0.38 -0.55 8.34 9.30 1zc3D1 PHE 197 HA 0.16 0.21 1.13 -0.75 4.62 5.36 1zc3D1 PHE 197 HB2 0.09 -0.08 0.20 -0.04 3.15 3.32 1zc3D1 PHE 197 HB3 0.08 0.03 0.02 -0.04 3.06 3.15 1zc3D1 PHE 197 HD2 0.11 0.06 -0.07 -0.04 7.28 7.34 1zc3D1 PHE 197 HE2 0.11 0.00 -0.09 -0.04 7.38 7.36 1zc3D1 PHE 197 HZ -0.01 0.00 -0.09 -0.04 7.32 7.18 1zc3D1 LEU 198 H 0.20 0.92 0.38 -0.55 8.37 9.32 1zc3D1 LEU 198 HA 0.20 0.11 0.96 -0.75 4.35 4.86 1zc3D1 LEU 198 HB2 0.28 -0.02 0.04 -0.04 1.64 1.89 1zc3D1 LEU 198 HB3 0.08 -0.15 0.16 -0.04 1.64 1.69 1zc3D1 LEU 198 HG 0.27 -0.04 -0.07 -0.04 1.64 1.75 1zc3D1 LEU 198 HD13 0.01 -0.00 -0.22 -0.04 0.93 0.68 1zc3D1 LEU 198 HD23 0.08 0.09 -0.01 -0.04 0.89 1.01 1zc3D1 MET 199 H 0.06 0.64 0.46 -0.55 8.47 9.08 1zc3D1 MET 199 HA -0.13 0.26 1.01 -0.75 4.52 4.90 1zc3D1 MET 199 HB2 0.01 0.02 0.15 -0.04 2.15 2.29 1zc3D1 MET 199 HB3 -0.05 -0.09 0.22 -0.04 2.03 2.07 1zc3D1 MET 199 HG2 -0.01 0.04 -0.10 -0.04 2.63 2.51 1zc3D1 MET 199 HG3 0.05 -0.05 -0.44 -0.04 2.56 2.08 1zc3D1 MET 199 HE3 0.06 0.01 -0.07 -0.04 2.10 2.06 1zc3D1 ASN 200 H -0.18 0.14 0.26 -0.55 8.53 8.21 1zc3D1 ASN 200 HA -0.13 0.16 0.47 -0.75 4.76 4.50 1zc3D1 ASN 200 HB2 0.01 0.08 0.13 -0.04 2.88 3.07 1zc3D1 ASN 200 HB3 -0.26 0.04 0.14 -0.04 2.79 2.67 1zc3D1 ASN 200 HD21 0.08 -0.08 -0.25 -0.04 7.03 6.73 1zc3D1 ASN 200 HD22 0.20 0.30 -0.13 -0.04 7.74 8.08 1zc3D1 ASP 201 H -0.01 -0.07 -0.26 -0.55 8.40 7.51 1zc3D1 ASP 201 HA 0.02 0.27 0.78 -0.75 4.63 4.94 1zc3D1 ASP 201 HB2 0.02 -0.01 0.17 -0.04 2.71 2.85 1zc3D1 ASP 201 HB3 0.02 0.12 -0.24 -0.04 2.70 2.56 1zc3D1 CYS 202 H 0.03 0.24 0.04 -0.55 8.50 8.26 1zc3D1 CYS 202 HA 0.07 0.14 0.68 -0.75 4.58 4.72 1zc3D1 CYS 202 HB2 0.05 0.01 -0.20 -0.04 2.97 2.79 1zc3D1 CYS 202 HB3 0.04 0.11 -0.24 -0.04 2.97 2.83 1zc3D1 LEU 203 H 0.14 0.62 0.27 -0.55 8.37 8.86 1zc3D1 LEU 203 HA 0.17 0.20 1.05 -0.75 4.35 5.01 1zc3D1 LEU 203 HB2 0.16 0.02 -0.03 -0.04 1.64 1.75 1zc3D1 LEU 203 HB3 0.20 0.02 0.12 -0.04 1.64 1.94 1zc3D1 LEU 203 HG 0.15 -0.00 -0.46 -0.04 1.64 1.28 1zc3D1 LEU 203 HD13 0.26 0.02 -0.21 -0.04 0.93 0.96 1zc3D1 LEU 203 HD23 -0.04 -0.00 -0.16 -0.04 0.89 0.65 1zc3D1 LEU 204 H 0.21 0.77 0.37 -0.55 8.37 9.17 1zc3D1 LEU 204 HA 0.07 0.28 1.08 -0.75 4.35 5.02 1zc3D1 LEU 204 HB2 0.05 -0.03 0.02 -0.04 1.64 1.64 1zc3D1 LEU 204 HB3 0.22 0.01 0.23 -0.04 1.64 2.06 1zc3D1 LEU 204 HG 0.19 -0.03 -0.29 -0.04 1.64 1.47 1zc3D1 LEU 204 HD13 -0.02 0.05 -0.11 -0.04 0.93 0.81 1zc3D1 LEU 204 HD23 -0.18 -0.01 -0.08 -0.04 0.89 0.58 1zc3D1 VAL 205 H 0.05 0.77 0.34 -0.55 8.24 8.85 1zc3D1 VAL 205 HA 0.05 0.23 1.05 -0.75 4.13 4.71 1zc3D1 VAL 205 HB 0.11 -0.03 0.13 -0.04 2.12 2.29 1zc3D1 VAL 205 HG13 -0.08 -0.01 -0.23 -0.04 0.97 0.61 1zc3D1 VAL 205 HG23 -0.03 -0.00 -0.25 -0.04 0.95 0.63 1zc3D1 ALA 206 H 0.22 0.78 0.34 -0.55 8.40 9.19 1zc3D1 ALA 206 HA 0.09 0.15 1.02 -0.75 4.34 4.83 1zc3D1 ALA 206 HB3 0.33 -0.00 0.06 -0.04 1.41 1.75 1zc3D1 THR 207 H 0.10 0.66 0.34 -0.55 8.28 8.83 1zc3D1 THR 207 HA -0.03 0.18 1.04 -0.75 4.39 4.83 1zc3D1 THR 207 HB 0.16 -0.11 0.13 -0.04 4.32 4.46 1zc3D1 THR 207 HG23 -0.01 0.02 -0.07 -0.04 1.22 1.11 1zc3D1 TRP 208 H -0.38 0.33 0.15 -0.55 7.97 7.53 1zc3D1 TRP 208 HA 0.02 0.22 1.00 -0.75 4.62 5.10 1zc3D1 TRP 208 HB2 0.03 -0.01 0.10 -0.04 3.23 3.31 1zc3D1 TRP 208 HB3 0.02 0.03 -0.00 -0.04 3.23 3.24 1zc3D1 TRP 208 HD1 0.05 -0.09 -0.65 -0.04 7.22 6.48 1zc3D1 TRP 208 HE1 0.09 -0.01 -0.09 -0.04 10.20 10.15 1zc3D1 TRP 208 HE3 0.03 0.01 0.05 -0.04 7.59 7.63 1zc3D1 TRP 208 HZ2 0.08 -0.02 -0.15 -0.04 7.44 7.31 1zc3D1 TRP 208 HZ3 0.02 -0.01 0.02 -0.04 7.13 7.12 1zc3D1 TRP 208 HH2 0.04 -0.02 -0.02 -0.04 7.19 7.15 1zc3D1 LEU 209 H 0.20 0.45 0.08 -0.55 8.37 8.54 1zc3D1 LEU 209 HA 0.08 0.18 0.93 -0.75 4.35 4.78 1zc3D1 LEU 209 HB2 0.16 -0.09 -0.03 -0.04 1.64 1.64 1zc3D1 LEU 209 HB3 0.28 -0.06 0.08 -0.04 1.64 1.90 1zc3D1 LEU 209 HG 0.05 0.05 0.00 -0.04 1.64 1.69 1zc3D1 LEU 209 HD13 0.05 -0.03 -0.04 -0.04 0.93 0.88 1zc3D1 LEU 209 HD23 0.07 0.04 -0.25 -0.04 0.89 0.71 1zc3D1 PRO 210 HA 0.11 -0.06 0.42 -0.51 4.44 4.39 1zc3D1 PRO 210 HB2 0.06 0.00 0.03 -0.04 2.28 2.33 1zc3D1 PRO 210 HB3 0.08 0.02 0.07 -0.04 2.02 2.15 1zc3D1 PRO 210 HG2 0.09 0.02 0.09 -0.04 2.03 2.20 1zc3D1 PRO 210 HG3 0.16 0.03 0.03 -0.04 2.03 2.21 1zc3D1 PRO 210 HD2 0.05 0.04 0.25 -0.04 3.68 3.98 1zc3D1 PRO 210 HD3 0.11 0.59 0.35 -0.04 3.65 4.67 1zc3D1 GLN 211 H 0.07 0.18 0.12 -0.55 8.47 8.30 1zc3D1 GLN 211 HA 0.03 0.19 0.65 -0.75 4.36 4.48 1zc3D1 GLN 211 HB2 0.07 -0.07 -0.23 -0.04 2.15 1.88 1zc3D1 GLN 211 HB3 0.03 -0.06 0.03 -0.04 2.02 1.98 1zc3D1 GLN 211 HG2 0.04 0.15 -0.09 -0.04 2.40 2.46 1zc3D1 GLN 211 HG3 0.13 0.12 -0.25 -0.04 2.39 2.34 1zc3D1 GLN 211 HE21 -0.06 0.00 0.00 -0.04 6.97 6.88 1zc3D1 GLN 211 HE22 0.00 -0.11 -0.01 -0.04 7.69 7.54 1zc3D1 ARG 212 H 0.02 0.18 0.08 -0.55 8.46 8.19 1zc3D1 ARG 212 HA 0.02 0.08 0.34 -0.75 4.34 4.02 1zc3D1 ARG 212 HB2 0.01 -0.00 0.17 -0.04 1.90 2.03 1zc3D1 ARG 212 HB3 0.01 -0.02 0.10 -0.04 1.80 1.85 1zc3D1 ARG 212 HG2 0.01 0.01 0.07 -0.04 1.67 1.71 1zc3D1 ARG 212 HG3 0.00 0.02 0.03 -0.04 1.67 1.68 1zc3D1 ARG 212 HD2 0.01 0.01 -0.09 -0.04 3.22 3.11 1zc3D1 ARG 212 HD3 0.01 0.01 0.02 -0.04 3.22 3.23 1zc3D1 ARG 213 H 0.02 0.07 -0.13 -0.55 8.46 7.87 1zc3D1 ARG 213 HA 0.02 0.27 0.95 -0.75 4.34 4.83 1zc3D1 ARG 213 HB2 0.02 -0.03 0.07 -0.04 1.90 1.91 1zc3D1 ARG 213 HB3 0.02 0.02 0.22 -0.04 1.80 2.02 1zc3D1 ARG 213 HG2 0.02 0.12 -0.00 -0.04 1.67 1.76 1zc3D1 ARG 213 HG3 0.01 -0.06 -0.21 -0.04 1.67 1.37 1zc3D1 ARG 213 HD2 0.01 -0.02 -0.00 -0.04 3.22 3.17 1zc3D1 ARG 213 HD3 0.01 0.00 0.04 -0.04 3.22 3.23 1zc3D1 GLY 214 H 0.05 0.23 -0.38 -0.55 8.43 7.77 1zc3D1 GLY 214 HA2 0.05 0.19 0.55 -0.51 4.01 4.30 1zc3D1 GLY 214 HA3 0.06 0.02 0.27 -0.51 4.01 3.85 1zc3D1 MET 215 H 0.06 0.17 -0.01 -0.55 8.47 8.15 1zc3D1 MET 215 HA 0.11 -0.12 0.40 -0.75 4.52 4.16 1zc3D1 MET 215 HB2 0.07 -0.00 0.12 -0.04 2.15 2.29 1zc3D1 MET 215 HB3 0.06 -0.01 0.11 -0.04 2.03 2.15 1zc3D1 MET 215 HG2 0.06 -0.02 -0.04 -0.04 2.63 2.59 1zc3D1 MET 215 HG3 0.09 0.06 -0.17 -0.04 2.56 2.50 1zc3D1 MET 215 HE3 0.11 -0.01 -0.02 -0.04 2.10 2.15 1zc3D1 TYR 216 H 0.22 0.15 0.35 -0.55 8.29 8.46 1zc3D1 TYR 216 HA 0.06 0.01 0.43 -0.75 4.56 4.30 1zc3D1 TYR 216 HB2 0.04 0.04 0.18 -0.04 3.06 3.27 1zc3D1 TYR 216 HB3 0.06 0.03 0.12 -0.04 2.98 3.15 1zc3D1 TYR 216 HD2 0.05 -0.01 -0.07 -0.04 7.15 7.08 1zc3D1 TYR 216 HE2 0.03 -0.03 -0.05 -0.04 6.85 6.76 1zc3D1 ARG 217 H -0.86 0.21 0.19 -0.55 8.46 7.44 1zc3D1 ARG 217 HA 0.00 0.12 0.99 -0.75 4.34 4.70 1zc3D1 ARG 217 HB2 -0.00 0.04 0.04 -0.04 1.90 1.93 1zc3D1 ARG 217 HB3 0.00 0.06 -0.07 -0.04 1.80 1.75 1zc3D1 ARG 217 HG2 -0.17 -0.03 0.13 -0.04 1.67 1.56 1zc3D1 ARG 217 HG3 -0.15 -0.04 0.10 -0.04 1.67 1.54 1zc3D1 ARG 217 HD2 -0.04 0.05 -0.03 -0.04 3.22 3.16 1zc3D1 ARG 217 HD3 -0.05 -0.03 0.00 -0.04 3.22 3.10 1zc3D1 TYR 218 H 0.12 0.29 0.13 -0.55 8.29 8.27 1zc3D1 TYR 218 HA -0.09 0.15 0.92 -0.75 4.56 4.80 1zc3D1 TYR 218 HB2 0.23 0.01 -0.02 -0.04 3.06 3.23 1zc3D1 TYR 218 HB3 0.10 -0.05 0.11 -0.04 2.98 3.10 1zc3D1 TYR 218 HD2 0.08 -0.01 -0.01 -0.04 7.15 7.16 1zc3D1 TYR 218 HE2 0.07 0.02 -0.09 -0.04 6.85 6.81 1zc3D1 ASN 219 H 0.05 0.25 0.19 -0.55 8.53 8.47 1zc3D1 ASN 219 HA -0.16 0.29 1.11 -0.75 4.76 5.24 1zc3D1 ASN 219 HB2 -0.04 -0.00 0.11 -0.04 2.88 2.91 1zc3D1 ASN 219 HB3 -0.05 0.00 -0.03 -0.04 2.79 2.68 1zc3D1 ASN 219 HD21 -0.02 0.02 -0.09 -0.04 7.03 6.89 1zc3D1 ASN 219 HD22 -0.03 0.01 -0.02 -0.04 7.74 7.66 1zc3D1 ALA 220 H -0.24 0.62 0.34 -0.55 8.40 8.57 1zc3D1 ALA 220 HA -0.22 0.17 0.97 -0.75 4.34 4.50 1zc3D1 ALA 220 HB3 -0.42 0.01 -0.04 -0.04 1.41 0.92 1zc3D1 LEU 221 H -0.30 0.25 0.18 -0.55 8.37 7.95 1zc3D1 LEU 221 HA -0.13 0.24 1.04 -0.75 4.35 4.75 1zc3D1 LEU 221 HB2 -0.08 -0.02 -0.06 -0.04 1.64 1.44 1zc3D1 LEU 221 HB3 -0.10 0.02 0.09 -0.04 1.64 1.61 1zc3D1 LEU 221 HG -0.02 -0.01 -0.30 -0.04 1.64 1.27 1zc3D1 LEU 221 HD13 0.00 0.04 -0.22 -0.04 0.93 0.71 1zc3D1 LEU 221 HD23 -0.02 -0.00 -0.10 -0.04 0.89 0.73 1zc3D1 TYR 222 H 0.06 0.74 0.27 -0.55 8.29 8.81 1zc3D1 TYR 222 HA 0.05 0.28 1.02 -0.75 4.56 5.15 1zc3D1 TYR 222 HB2 0.04 -0.06 0.15 -0.04 3.06 3.15 1zc3D1 TYR 222 HB3 0.05 0.04 -0.06 -0.04 2.98 2.98 1zc3D1 TYR 222 HD2 0.04 0.06 -0.13 -0.04 7.15 7.08 1zc3D1 TYR 222 HE2 0.04 0.02 -0.14 -0.04 6.85 6.73 1zc3D1 PRO 223 HA 0.06 0.17 0.67 -0.51 4.44 4.84 1zc3D1 PRO 223 HB2 0.07 -0.05 0.11 -0.04 2.28 2.36 1zc3D1 PRO 223 HB3 0.05 0.09 0.13 -0.04 2.02 2.25 1zc3D1 PRO 223 HG2 0.05 0.07 0.07 -0.04 2.03 2.18 1zc3D1 PRO 223 HG3 0.03 0.04 0.02 -0.04 2.03 2.08 1zc3D1 PRO 223 HD2 0.11 0.10 0.21 -0.04 3.68 4.06 1zc3D1 PRO 223 HD3 0.02 0.34 0.08 -0.04 3.65 4.05 1zc3D1 LEU 224 H 0.06 0.51 0.16 -0.55 8.37 8.55 1zc3D1 LEU 224 HA 0.07 0.08 0.38 -0.75 4.35 4.12 1zc3D1 LEU 224 HB2 0.04 0.06 -0.02 -0.04 1.64 1.68 1zc3D1 LEU 224 HB3 0.04 0.05 0.06 -0.04 1.64 1.74 1zc3D1 LEU 224 HG 0.06 -0.11 -0.33 -0.04 1.64 1.22 1zc3D1 LEU 224 HD13 0.03 0.04 -0.24 -0.04 0.93 0.72 1zc3D1 LEU 224 HD23 0.07 0.01 -0.09 -0.04 0.89 0.84 1zc3D1 ASP 225 H 0.05 0.07 -0.34 -0.55 8.40 7.63 1zc3D1 ASP 225 HA 0.03 0.22 0.71 -0.75 4.63 4.84 1zc3D1 ASP 225 HB2 0.03 0.02 0.15 -0.04 2.71 2.87 1zc3D1 ASP 225 HB3 0.03 0.02 0.05 -0.04 2.70 2.76 1zc3D1 ARG 226 H 0.07 0.28 -0.30 -0.55 8.46 7.95 1zc3D1 ARG 226 HA 0.05 0.18 0.83 -0.75 4.34 4.65 1zc3D1 ARG 226 HB2 0.09 0.05 0.05 -0.04 1.90 2.05 1zc3D1 ARG 226 HB3 0.09 -0.04 0.10 -0.04 1.80 1.90 1zc3D1 ARG 226 HG2 0.05 0.08 -0.06 -0.04 1.67 1.70 1zc3D1 ARG 226 HG3 0.05 -0.09 -0.22 -0.04 1.67 1.37 1zc3D1 ARG 226 HD2 0.08 -0.01 0.02 -0.04 3.22 3.27 1zc3D1 ARG 226 HD3 0.05 -0.01 -0.01 -0.04 3.22 3.21 1zc3D1 LEU 227 H 0.07 0.10 0.02 -0.55 8.37 8.02 1zc3D1 LEU 227 HA 0.07 0.14 0.66 -0.75 4.35 4.46 1zc3D1 LEU 227 HB2 0.13 -0.02 -0.14 -0.04 1.64 1.56 1zc3D1 LEU 227 HB3 0.07 -0.01 0.02 -0.04 1.64 1.68 1zc3D1 LEU 227 HG 0.02 0.01 -0.59 -0.04 1.64 1.03 1zc3D1 LEU 227 HD13 -0.11 -0.01 -0.13 -0.04 0.93 0.64 1zc3D1 LEU 227 HD23 0.05 -0.02 -0.15 -0.04 0.89 0.72 1zc3D1 ALA 228 H 0.03 0.55 0.36 -0.55 8.40 8.79 1zc3D1 ALA 228 HA 0.02 0.12 0.71 -0.75 4.34 4.44 1zc3D1 ALA 228 HB3 0.03 -0.01 0.11 -0.04 1.41 1.50 1zc3D1 VAL 229 H 0.02 0.25 0.17 -0.55 8.24 8.13 1zc3D1 VAL 229 HA 0.05 0.26 0.97 -0.75 4.13 4.65 1zc3D1 VAL 229 HB -0.00 -0.00 0.08 -0.04 2.12 2.15 1zc3D1 VAL 229 HG13 -0.03 -0.02 -0.16 -0.04 0.97 0.72 1zc3D1 VAL 229 HG23 0.01 0.03 -0.23 -0.04 0.95 0.72 1zc3D1 VAL 230 H 0.09 0.72 0.32 -0.55 8.24 8.82 1zc3D1 VAL 230 HA 0.03 0.20 1.04 -0.75 4.13 4.64 1zc3D1 VAL 230 HB 0.03 -0.08 -0.00 -0.04 2.12 2.02 1zc3D1 VAL 230 HG13 0.01 0.02 -0.23 -0.04 0.97 0.73 1zc3D1 VAL 230 HG23 0.02 0.03 -0.30 -0.04 0.95 0.66 1zc3D1 ASN 231 H 0.02 0.21 0.11 -0.55 8.53 8.32 1zc3D1 ASN 231 HA 0.08 0.09 0.63 -0.75 4.76 4.81 1zc3D1 ASN 231 HB2 0.02 0.01 0.07 -0.04 2.88 2.93 1zc3D1 ASN 231 HB3 0.02 -0.01 0.17 -0.04 2.79 2.93 1zc3D1 ASN 231 HD21 0.01 -0.03 -0.06 -0.04 7.03 6.91 1zc3D1 ASN 231 HD22 0.01 0.01 -0.03 -0.04 7.74 7.69 1zc3D1 VAL 232 H 0.07 0.32 0.22 -0.55 8.24 8.30 1zc3D1 VAL 232 HA -0.00 0.05 0.49 -0.75 4.13 3.91 1zc3D1 VAL 232 HB -0.02 0.05 -0.16 -0.04 2.12 1.96 1zc3D1 VAL 232 HG13 -0.05 0.02 -0.27 -0.04 0.97 0.63 1zc3D1 VAL 232 HG23 -0.03 -0.00 -0.23 -0.04 0.95 0.65 1zc3D1 LYS 233 H -0.01 0.14 0.11 -0.55 8.42 8.11 1zc3D1 LYS 233 HA 0.00 -0.02 0.40 -0.75 4.32 3.95 1zc3D1 LYS 233 HB2 -0.01 -0.00 0.08 -0.04 1.87 1.89 1zc3D1 LYS 233 HB3 -0.01 0.06 0.02 -0.04 1.79 1.82 1zc3D1 LYS 233 HG2 -0.00 0.07 0.07 -0.04 1.46 1.55 1zc3D1 LYS 233 HG3 -0.00 -0.00 0.03 -0.04 1.46 1.44 1zc3D1 LYS 233 HD2 0.00 -0.01 0.02 -0.04 1.69 1.65 1zc3D1 LYS 233 HD3 0.01 -0.02 -0.13 -0.04 1.68 1.50 1zc3D1 LYS 233 HE2 0.00 0.04 -0.01 -0.04 2.99 2.98 1zc3D1 LYS 233 HE3 0.00 -0.00 0.00 -0.04 2.99 2.95 1zc3D1 ASP 234 H -0.00 0.02 0.15 -0.55 8.40 8.02 1zc3D1 ASP 234 HA -0.03 0.05 0.28 -0.75 4.63 4.18 1zc3D1 ASP 234 HB2 -0.01 -0.05 0.17 -0.04 2.71 2.78 1zc3D1 ASP 234 HB3 -0.01 0.06 -0.02 -0.04 2.70 2.69 1zc3D1 ASN 235 H -0.04 0.62 0.12 -0.55 8.53 8.68 1zc3D1 ASN 235 HA -0.02 0.05 0.53 -0.75 4.76 4.57 1zc3D1 ASN 235 HB2 -0.03 0.13 -0.22 -0.04 2.88 2.72 1zc3D1 ASN 235 HB3 -0.04 -0.04 0.07 -0.04 2.79 2.74 1zc3D1 ASN 235 HD21 -0.02 -0.04 0.01 -0.04 7.03 6.94 1zc3D1 ASN 235 HD22 -0.02 0.03 0.11 -0.04 7.74 7.83 1zc3D1 PRO 236 HA -0.02 0.03 0.38 -0.51 4.44 4.31 1zc3D1 PRO 236 HB2 -0.02 0.04 0.05 -0.04 2.28 2.31 1zc3D1 PRO 236 HB3 -0.01 0.02 0.03 -0.04 2.02 2.01 1zc3D1 PRO 236 HG2 -0.01 0.03 0.07 -0.04 2.03 2.08 1zc3D1 PRO 236 HG3 -0.01 0.02 0.10 -0.04 2.03 2.09 1zc3D1 PRO 236 HD2 -0.02 0.11 0.16 -0.04 3.68 3.90 1zc3D1 PRO 236 HD3 -0.02 0.10 0.14 -0.04 3.65 3.84 1zc3D1 PRO 237 HA -0.04 0.07 0.60 -0.51 4.44 4.56 1zc3D1 PRO 237 HB2 -0.04 0.06 0.07 -0.04 2.28 2.32 1zc3D1 PRO 237 HB3 -0.02 -0.03 0.09 -0.04 2.02 2.02 1zc3D1 PRO 237 HG2 -0.06 0.07 -0.06 -0.04 2.03 1.95 1zc3D1 PRO 237 HG3 -0.03 -0.00 -0.01 -0.04 2.03 1.94 1zc3D1 PRO 237 HD2 -0.03 0.03 -0.39 -0.04 3.68 3.24 1zc3D1 PRO 237 HD3 -0.02 0.03 0.01 -0.04 3.65 3.62 1zc3D1 MET 238 H -0.07 1.06 -0.05 -0.55 8.47 8.87 1zc3D1 MET 238 HA -0.19 0.13 0.85 -0.75 4.52 4.55 1zc3D1 MET 238 HB2 -0.08 0.01 0.06 -0.04 2.15 2.10 1zc3D1 MET 238 HB3 -0.12 -0.08 -0.14 -0.04 2.03 1.64 1zc3D1 MET 238 HG2 -0.16 0.04 -0.24 -0.04 2.63 2.22 1zc3D1 MET 238 HG3 -0.09 -0.06 -0.33 -0.04 2.56 2.03 1zc3D1 MET 238 HE3 -0.05 0.01 -0.06 -0.04 2.10 1.95 1zc3D1 LYS 239 H -0.14 0.34 0.04 -0.55 8.42 8.10 1zc3D1 LYS 239 HA -0.03 0.00 0.61 -0.75 4.32 4.14 1zc3D1 LYS 239 HB2 -0.04 0.12 -0.30 -0.04 1.87 1.62 1zc3D1 LYS 239 HB3 -0.04 0.05 -0.06 -0.04 1.79 1.70 1zc3D1 LYS 239 HG2 -0.00 -0.04 -0.14 -0.04 1.46 1.25 1zc3D1 LYS 239 HG3 -0.01 -0.03 0.05 -0.04 1.46 1.43 1zc3D1 LYS 239 HD2 -0.01 0.05 -0.06 -0.04 1.69 1.64 1zc3D1 LYS 239 HD3 0.00 0.03 -0.07 -0.04 1.68 1.60 1zc3D1 LYS 239 HE2 0.00 0.00 -0.00 -0.04 2.99 2.95 1zc3D1 LYS 239 HE3 0.01 0.02 -0.01 -0.04 2.99 2.96 1zc3D1 ASP 240 H -0.00 0.12 0.09 -0.55 8.40 8.06 1zc3D1 ASP 240 HA 0.05 0.01 0.30 -0.75 4.63 4.23 1zc3D1 ASP 240 HB2 0.03 0.28 -0.10 -0.04 2.71 2.89 1zc3D1 ASP 240 HB3 0.08 -0.07 0.04 -0.04 2.70 2.71 1zc3D1 MET 241 H -0.01 0.13 -0.14 -0.55 8.47 7.90 1zc3D1 MET 241 HA -0.04 0.37 1.29 -0.75 4.52 5.38 1zc3D1 MET 241 HB2 -0.10 -0.04 -0.11 -0.04 2.15 1.86 1zc3D1 MET 241 HB3 -0.16 0.02 -0.04 -0.04 2.03 1.81 1zc3D1 MET 241 HG2 -0.22 0.01 -0.28 -0.04 2.63 2.10 1zc3D1 MET 241 HG3 -0.15 0.18 -0.40 -0.04 2.56 2.15 1zc3D1 MET 241 HE3 -0.16 0.01 -0.18 -0.04 2.10 1.73 1zc3D1 PHE 242 H -0.31 0.60 0.44 -0.55 8.34 8.51 1zc3D1 PHE 242 HA -0.02 0.02 0.87 -0.75 4.62 4.73 1zc3D1 PHE 242 HB2 -0.01 0.07 0.10 -0.04 3.15 3.27 1zc3D1 PHE 242 HB3 -0.00 -0.01 -0.04 -0.04 3.06 2.96 1zc3D1 PHE 242 HD2 -0.02 0.02 -0.23 -0.04 7.28 7.00 1zc3D1 PHE 242 HE2 -0.34 -0.02 -0.18 -0.04 7.38 6.81 1zc3D1 PHE 242 HZ -1.24 -0.01 -0.17 -0.04 7.32 5.86 1zc3D1 LYS 243 H 0.17 0.67 0.38 -0.55 8.42 9.09 1zc3D1 LYS 243 HA -0.09 0.29 1.24 -0.75 4.32 5.01 1zc3D1 LYS 243 HB2 -0.07 -0.02 -0.18 -0.04 1.87 1.56 1zc3D1 LYS 243 HB3 0.00 -0.03 -0.00 -0.04 1.79 1.71 1zc3D1 LYS 243 HG2 -0.02 -0.02 -0.41 -0.04 1.46 0.96 1zc3D1 LYS 243 HG3 -0.09 0.08 -0.12 -0.04 1.46 1.30 1zc3D1 LYS 243 HD2 -0.05 -0.03 -0.17 -0.04 1.69 1.40 1zc3D1 LYS 243 HD3 -0.08 -0.02 -0.19 -0.04 1.68 1.36 1zc3D1 LYS 243 HE2 -0.03 -0.02 -0.16 -0.04 2.99 2.74 1zc3D1 LYS 243 HE3 -0.02 -0.00 -0.17 -0.04 2.99 2.76 1zc3D1 LEU 244 H -0.04 0.72 0.38 -0.55 8.37 8.88 1zc3D1 LEU 244 HA 0.01 0.35 1.03 -0.75 4.35 4.99 1zc3D1 LEU 244 HB2 -0.03 -0.06 0.09 -0.04 1.64 1.60 1zc3D1 LEU 244 HB3 -0.23 0.03 -0.07 -0.04 1.64 1.33 1zc3D1 LEU 244 HG 0.28 -0.02 -0.18 -0.04 1.64 1.69 1zc3D1 LEU 244 HD13 -0.19 -0.01 -0.15 -0.04 0.93 0.54 1zc3D1 LEU 244 HD23 0.12 0.03 -0.20 -0.04 0.89 0.80 1zc3D1 LEU 245 H -0.01 0.66 0.27 -0.55 8.37 8.73 1zc3D1 LEU 245 HA -0.01 0.28 1.05 -0.75 4.35 4.92 1zc3D1 LEU 245 HB2 0.02 -0.03 0.17 -0.04 1.64 1.75 1zc3D1 LEU 245 HB3 0.03 0.01 0.02 -0.04 1.64 1.67 1zc3D1 LEU 245 HG -0.00 -0.06 -0.36 -0.04 1.64 1.17 1zc3D1 LEU 245 HD13 0.01 -0.00 -0.11 -0.04 0.93 0.79 1zc3D1 LEU 245 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.82 1zc3D1 MET 246 H 0.05 0.59 0.08 -0.55 8.47 8.64 1zc3D1 MET 246 HA 0.12 0.13 0.55 -0.75 4.52 4.57 1zc3D1 MET 246 HB2 0.13 -0.02 -0.15 -0.04 2.15 2.07 1zc3D1 MET 246 HB3 0.29 -0.05 0.00 -0.04 2.03 2.24 1zc3D1 MET 246 HG2 0.20 0.10 -0.08 -0.04 2.63 2.80 1zc3D1 MET 246 HG3 0.16 0.13 0.03 -0.04 2.56 2.83 1zc3D1 MET 246 HE3 0.21 -0.07 -0.22 -0.04 2.10 1.98 1zc3D1 PHE 247 H 0.24 0.15 0.10 -0.55 8.34 8.28 1zc3D1 PHE 247 HA 0.05 -0.02 0.36 -0.75 4.62 4.26 1zc3D1 PHE 247 HB2 0.04 0.01 0.14 -0.04 3.15 3.29 1zc3D1 PHE 247 HB3 0.05 0.02 0.13 -0.04 3.06 3.21 1zc3D1 PHE 247 HD2 0.03 -0.00 -0.07 -0.04 7.28 7.20 1zc3D1 PHE 247 HE2 0.02 -0.00 -0.02 -0.04 7.38 7.34 1zc3D1 PHE 247 HZ 0.02 -0.01 -0.00 -0.04 7.32 7.29 1zc3D1 PRO 248 HA -0.61 0.00 0.33 -0.51 4.44 3.65 1zc3D1 PRO 248 HB2 -0.45 0.01 0.17 -0.04 2.28 1.97 1zc3D1 PRO 248 HB3 -1.63 0.01 0.10 -0.04 2.02 0.47 1zc3D1 PRO 248 HG2 -0.23 0.02 -0.05 -0.04 2.03 1.73 1zc3D1 PRO 248 HG3 -0.33 0.01 0.06 -0.04 2.03 1.73 1zc3D1 PRO 248 HD2 -0.14 0.10 0.40 -0.04 3.68 4.01 1zc3D1 PRO 248 HD3 -0.40 0.08 0.06 -0.04 3.65 3.35 1zc3D1 GLU 249 H -0.02 0.75 0.11 -0.55 8.60 8.90 1zc3D1 GLU 249 HA -0.03 0.21 1.01 -0.75 4.29 4.73 1zc3D1 GLU 249 HB2 0.13 0.08 -0.02 -0.04 2.09 2.24 1zc3D1 GLU 249 HB3 0.07 -0.05 -0.10 -0.04 1.99 1.87 1zc3D1 GLU 249 HG2 0.05 -0.00 -0.09 -0.04 2.34 2.26 1zc3D1 GLU 249 HG3 0.05 0.01 -0.09 -0.04 2.34 2.26 1zc3D1 SER 250 H -0.02 0.28 0.14 -0.55 8.46 8.32 1zc3D1 SER 250 HA -0.04 0.29 0.83 -0.75 4.49 4.82 1zc3D1 SER 250 HB2 -0.02 0.05 -0.10 -0.04 3.95 3.84 1zc3D1 SER 250 HB3 -0.04 -0.07 0.14 -0.04 3.93 3.92 1zc3D1 ARG 251 H -0.11 0.67 0.31 -0.55 8.46 8.78 1zc3D1 ARG 251 HA -0.23 0.14 1.05 -0.75 4.34 4.54 1zc3D1 ARG 251 HB2 -0.12 -0.03 0.04 -0.04 1.90 1.75 1zc3D1 ARG 251 HB3 -0.53 0.05 0.01 -0.04 1.80 1.29 1zc3D1 ARG 251 HG2 -0.01 0.06 -0.09 -0.04 1.67 1.58 1zc3D1 ARG 251 HG3 0.01 -0.12 -0.44 -0.04 1.67 1.08 1zc3D1 ARG 251 HD2 0.29 0.01 -0.12 -0.04 3.22 3.35 1zc3D1 ARG 251 HD3 0.23 -0.00 -0.13 -0.04 3.22 3.28 1zc3D1 ILE 252 H -0.41 0.36 0.28 -0.55 8.25 7.93 1zc3D1 ILE 252 HA -0.39 0.25 1.08 -0.75 4.18 4.37 1zc3D1 ILE 252 HB -0.18 0.04 -0.04 -0.04 1.89 1.66 1zc3D1 ILE 252 HG12 -0.16 0.03 -0.16 -0.04 1.49 1.16 1zc3D1 ILE 252 HG13 -0.15 -0.12 -0.21 -0.04 1.21 0.69 1zc3D1 ILE 252 HG23 -0.21 0.01 -0.23 -0.04 0.93 0.47 1zc3D1 ILE 252 HD13 -0.11 0.02 -0.15 -0.04 0.88 0.60 1zc3D1 PHE 253 H -0.47 0.69 0.39 -0.55 8.34 8.40 1zc3D1 PHE 253 HA -0.20 0.27 0.92 -0.75 4.62 4.86 1zc3D1 PHE 253 HB2 -1.35 -0.03 -0.02 -0.04 3.15 1.71 1zc3D1 PHE 253 HB3 -0.53 -0.02 -0.14 -0.04 3.06 2.33 1zc3D1 PHE 253 HD2 -0.40 0.01 -0.25 -0.04 7.28 6.60 1zc3D1 PHE 253 HE2 -0.17 -0.00 -0.16 -0.04 7.38 7.00 1zc3D1 PHE 253 HZ -0.08 -0.00 -0.16 -0.04 7.32 7.04 1zc3D1 GLN 254 H 0.07 0.70 0.32 -0.55 8.47 9.01 1zc3D1 GLN 254 HA -0.05 0.24 0.98 -0.75 4.36 4.77 1zc3D1 GLN 254 HB2 -0.04 -0.02 -0.02 -0.04 2.15 2.03 1zc3D1 GLN 254 HB3 0.19 -0.08 0.16 -0.04 2.02 2.25 1zc3D1 GLN 254 HG2 0.06 0.07 -0.23 -0.04 2.40 2.26 1zc3D1 GLN 254 HG3 -0.02 0.20 0.05 -0.04 2.39 2.58 1zc3D1 GLN 254 HE21 -0.05 -0.05 -0.03 -0.04 6.97 6.80 1zc3D1 GLN 254 HE22 -0.07 0.38 0.06 -0.04 7.69 8.01 1zc3D1 ALA 255 H 0.08 0.69 0.35 -0.55 8.40 8.98 1zc3D1 ALA 255 HA 0.15 0.14 0.74 -0.75 4.34 4.61 1zc3D1 ALA 255 HB3 0.26 -0.02 0.06 -0.04 1.41 1.67 1zc3D1 GLU 256 H 0.14 0.14 0.19 -0.55 8.60 8.52 1zc3D1 GLU 256 HA 0.08 0.14 0.35 -0.75 4.29 4.10 1zc3D1 GLU 256 HB2 0.09 0.05 0.16 -0.04 2.09 2.35 1zc3D1 GLU 256 HB3 0.09 -0.09 0.10 -0.04 1.99 2.05 1zc3D1 GLU 256 HG2 0.06 -0.02 -0.03 -0.04 2.34 2.30 1zc3D1 GLU 256 HG3 0.06 0.05 0.10 -0.04 2.34 2.50 1zc3D1 ASN 257 H 0.11 0.07 -0.14 -0.55 8.53 8.02 1zc3D1 ASN 257 HA 0.05 0.26 0.50 -0.75 4.76 4.81 1zc3D1 ASN 257 HB2 0.04 -0.11 0.18 -0.04 2.88 2.95 1zc3D1 ASN 257 HB3 0.05 0.26 -0.04 -0.04 2.79 3.02 1zc3D1 ASN 257 HD21 0.05 0.04 -0.04 -0.04 7.03 7.04 1zc3D1 ASN 257 HD22 0.05 0.15 -0.12 -0.04 7.74 7.78 1zc3D1 ALA 258 H 0.04 0.24 0.16 -0.55 8.40 8.30 1zc3D1 ALA 258 HA 0.06 0.11 0.45 -0.75 4.34 4.20 1zc3D1 ALA 258 HB3 0.03 0.04 0.11 -0.04 1.41 1.55 1zc3D1 LYS 259 H 0.05 0.10 -0.12 -0.55 8.42 7.89 1zc3D1 LYS 259 HA 0.03 0.14 0.45 -0.75 4.32 4.18 1zc3D1 LYS 259 HB2 0.03 0.04 0.09 -0.04 1.87 1.99 1zc3D1 LYS 259 HB3 0.04 -0.04 0.06 -0.04 1.79 1.81 1zc3D1 LYS 259 HG2 0.03 0.01 -0.20 -0.04 1.46 1.26 1zc3D1 LYS 259 HG3 0.01 0.02 0.02 -0.04 1.46 1.48 1zc3D1 LYS 259 HD2 0.02 0.05 -0.02 -0.04 1.69 1.69 1zc3D1 LYS 259 HD3 0.02 0.01 0.00 -0.04 1.68 1.67 1zc3D1 LYS 259 HE2 0.02 0.04 -0.01 -0.04 2.99 3.01 1zc3D1 LYS 259 HE3 0.03 -0.07 -0.01 -0.04 2.99 2.90 1zc3D1 ILE 260 H 0.09 0.06 -0.20 -0.55 8.25 7.66 1zc3D1 ILE 260 HA 0.11 0.11 0.40 -0.75 4.18 4.04 1zc3D1 ILE 260 HB 0.20 -0.02 0.11 -0.04 1.89 2.13 1zc3D1 ILE 260 HG12 0.10 -0.09 0.05 -0.04 1.49 1.50 1zc3D1 ILE 260 HG13 0.12 0.03 0.08 -0.04 1.21 1.40 1zc3D1 ILE 260 HG23 0.36 0.03 0.01 -0.04 0.93 1.29 1zc3D1 ILE 260 HD13 0.08 0.03 -0.01 -0.04 0.88 0.94 1zc3D1 LYS 261 H 0.15 0.33 -0.24 -0.55 8.42 8.10 1zc3D1 LYS 261 HA 0.30 0.05 0.35 -0.75 4.32 4.27 1zc3D1 LYS 261 HB2 0.18 0.08 0.05 -0.04 1.87 2.14 1zc3D1 LYS 261 HB3 0.11 0.05 0.13 -0.04 1.79 2.04 1zc3D1 LYS 261 HG2 0.08 -0.00 -0.39 -0.04 1.46 1.11 1zc3D1 LYS 261 HG3 0.23 -0.01 -0.16 -0.04 1.46 1.49 1zc3D1 LYS 261 HD2 0.12 -0.09 -0.37 -0.04 1.69 1.31 1zc3D1 LYS 261 HD3 0.08 -0.06 -0.06 -0.04 1.68 1.60 1zc3D1 LYS 261 HE2 0.06 -0.06 -0.10 -0.04 2.99 2.85 1zc3D1 LYS 261 HE3 0.14 0.02 -0.13 -0.04 2.99 2.98 1zc3D1 ARG 262 H 0.06 0.53 -0.14 -0.55 8.46 8.36 1zc3D1 ARG 262 HA -0.00 0.01 0.36 -0.75 4.34 3.95 1zc3D1 ARG 262 HB2 0.01 0.08 0.16 -0.04 1.90 2.11 1zc3D1 ARG 262 HB3 -0.00 0.09 0.15 -0.04 1.80 1.99 1zc3D1 ARG 262 HG2 -0.03 -0.01 -0.09 -0.04 1.67 1.50 1zc3D1 ARG 262 HG3 -0.01 -0.02 0.04 -0.04 1.67 1.64 1zc3D1 ARG 262 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.16 1zc3D1 ARG 262 HD3 0.00 -0.02 -0.00 -0.04 3.22 3.16 1zc3D1 GLU 263 H -0.03 0.48 -0.19 -0.55 8.60 8.32 1zc3D1 GLU 263 HA -0.18 0.02 0.41 -0.75 4.29 3.79 1zc3D1 GLU 263 HB2 -0.21 0.09 0.14 -0.04 2.09 2.07 1zc3D1 GLU 263 HB3 -0.44 -0.02 0.03 -0.04 1.99 1.51 1zc3D1 GLU 263 HG2 -0.08 -0.04 0.03 -0.04 2.34 2.21 1zc3D1 GLU 263 HG3 -0.03 0.32 0.07 -0.04 2.34 2.66 1zc3D1 TRP 264 H 0.01 0.57 -0.12 -0.55 7.97 7.88 1zc3D1 TRP 264 HA -0.45 -0.00 0.35 -0.75 4.62 3.77 1zc3D1 TRP 264 HB2 -0.25 0.13 0.15 -0.04 3.23 3.22 1zc3D1 TRP 264 HB3 -0.66 -0.02 -0.11 -0.04 3.23 2.40 1zc3D1 TRP 264 HD1 0.16 0.01 -0.13 -0.04 7.22 7.22 1zc3D1 TRP 264 HE1 0.14 0.01 -0.16 -0.04 10.20 10.15 1zc3D1 TRP 264 HE3 -0.14 -0.02 -0.07 -0.04 7.59 7.32 1zc3D1 TRP 264 HZ2 -0.11 0.06 -0.11 -0.04 7.44 7.24 1zc3D1 TRP 264 HZ3 0.05 -0.01 -0.18 -0.04 7.13 6.95 1zc3D1 TRP 264 HH2 -0.02 -0.04 -0.39 -0.04 7.19 6.70 1zc3D1 LEU 265 H -0.07 0.60 -0.14 -0.55 8.37 8.21 1zc3D1 LEU 265 HA -0.16 0.01 0.33 -0.75 4.35 3.78 1zc3D1 LEU 265 HB2 -0.06 0.11 0.09 -0.04 1.64 1.73 1zc3D1 LEU 265 HB3 -0.07 -0.03 -0.02 -0.04 1.64 1.48 1zc3D1 LEU 265 HG -0.16 0.13 -0.02 -0.04 1.64 1.54 1zc3D1 LEU 265 HD13 -0.00 -0.02 -0.08 -0.04 0.93 0.79 1zc3D1 LEU 265 HD23 -0.21 -0.01 -0.14 -0.04 0.89 0.49 1zc3D1 GLU 266 H -0.11 0.50 -0.25 -0.55 8.60 8.19 1zc3D1 GLU 266 HA -0.06 0.03 0.50 -0.75 4.29 4.00 1zc3D1 GLU 266 HB2 -0.13 0.09 0.22 -0.04 2.09 2.23 1zc3D1 GLU 266 HB3 -0.09 -0.04 -0.01 -0.04 1.99 1.80 1zc3D1 GLU 266 HG2 -0.05 -0.04 0.03 -0.04 2.34 2.24 1zc3D1 GLU 266 HG3 -0.05 0.04 0.03 -0.04 2.34 2.31 1zc3D1 VAL 267 H -0.23 0.72 0.03 -0.55 8.24 8.21 1zc3D1 VAL 267 HA -0.10 0.03 0.48 -0.75 4.13 3.79 1zc3D1 VAL 267 HB -0.15 -0.04 -0.03 -0.04 2.12 1.86 1zc3D1 VAL 267 HG13 -0.30 0.02 0.02 -0.04 0.97 0.67 1zc3D1 VAL 267 HG23 -0.49 0.08 0.03 -0.04 0.95 0.52 1zc3D1 LEU 268 H -0.06 0.62 -0.16 -0.55 8.37 8.23 1zc3D1 LEU 268 HA 0.03 0.00 0.34 -0.75 4.35 3.97 1zc3D1 LEU 268 HB2 -0.05 0.08 0.10 -0.04 1.64 1.73 1zc3D1 LEU 268 HB3 -0.01 -0.02 -0.06 -0.04 1.64 1.51 1zc3D1 LEU 268 HG 0.21 0.04 -0.01 -0.04 1.64 1.84 1zc3D1 LEU 268 HD13 -0.16 -0.03 -0.19 -0.04 0.93 0.51 1zc3D1 LEU 268 HD23 0.12 -0.02 -0.08 -0.04 0.89 0.87 1zc3D1 GLU 269 H -0.04 0.44 -0.29 -0.55 8.60 8.16 1zc3D1 GLU 269 HA -0.01 0.05 0.45 -0.75 4.29 4.02 1zc3D1 GLU 269 HB2 -0.03 0.01 0.13 -0.04 2.09 2.17 1zc3D1 GLU 269 HB3 -0.03 0.12 0.22 -0.04 1.99 2.25 1zc3D1 GLU 269 HG2 -0.02 -0.03 0.00 -0.04 2.34 2.26 1zc3D1 GLU 269 HG3 -0.01 -0.01 -0.22 -0.04 2.34 2.05 1zc3D1 GLU 270 H -0.03 0.65 -0.02 -0.55 8.60 8.66 1zc3D1 GLU 270 HA -0.01 0.01 0.46 -0.75 4.29 4.00 1zc3D1 GLU 270 HB2 -0.02 0.02 0.13 -0.04 2.09 2.18 1zc3D1 GLU 270 HB3 -0.02 0.04 0.16 -0.04 1.99 2.12 1zc3D1 GLU 270 HG2 -0.00 -0.01 -0.01 -0.04 2.34 2.27 1zc3D1 GLU 270 HG3 0.01 0.01 -0.19 -0.04 2.34 2.13 1zc3D1 THR 271 H -0.01 0.74 -0.08 -0.55 8.28 8.38 1zc3D1 THR 271 HA 0.02 0.01 0.40 -0.75 4.39 4.06 1zc3D1 THR 271 HB -0.01 -0.00 0.06 -0.04 4.32 4.32 1zc3D1 THR 271 HG23 -0.02 0.14 0.03 -0.04 1.22 1.34 1zc3D1 LYS 272 H 0.01 0.44 -0.30 -0.55 8.42 8.02 1zc3D1 LYS 272 HA 0.02 -0.00 0.41 -0.75 4.32 4.00 1zc3D1 LYS 272 HB2 0.02 0.02 0.15 -0.04 1.87 2.02 1zc3D1 LYS 272 HB3 0.01 0.11 0.21 -0.04 1.79 2.08 1zc3D1 LYS 272 HG2 0.02 -0.07 -0.24 -0.04 1.46 1.13 1zc3D1 LYS 272 HG3 0.02 0.04 0.03 -0.04 1.46 1.51 1zc3D1 LYS 272 HD2 0.02 0.05 0.05 -0.04 1.69 1.76 1zc3D1 LYS 272 HD3 0.01 -0.03 0.02 -0.04 1.68 1.63 1zc3D1 LYS 272 HE2 0.01 -0.06 -0.03 -0.04 2.99 2.88 1zc3D1 LYS 272 HE3 0.02 0.05 0.01 -0.04 2.99 3.03 1zc3D1 ARG 273 H 0.01 0.57 -0.12 -0.55 8.46 8.37 1zc3D1 ARG 273 HA 0.01 -0.02 0.45 -0.75 4.34 4.03 1zc3D1 ARG 273 HB2 0.00 0.06 0.15 -0.04 1.90 2.08 1zc3D1 ARG 273 HB3 0.01 0.14 0.23 -0.04 1.80 2.14 1zc3D1 ARG 273 HG2 0.01 -0.05 0.06 -0.04 1.67 1.64 1zc3D1 ARG 273 HG3 0.00 -0.03 0.01 -0.04 1.67 1.61 1zc3D1 ARG 273 HD2 0.01 0.03 -0.12 -0.04 3.22 3.10 1zc3D1 ARG 273 HD3 0.01 -0.05 -0.57 -0.04 3.22 2.58 1zc3D1 ALA 274 H 0.02 0.68 -0.08 -0.55 8.40 8.47 1zc3D1 ALA 274 HA 0.02 -0.03 0.37 -0.75 4.34 3.94 1zc3D1 ALA 274 HB3 0.04 0.03 0.08 -0.04 1.41 1.51 1zc3D1 LEU 275 H 0.02 0.44 -0.36 -0.55 8.37 7.93 1zc3D1 LEU 275 HA 0.03 0.01 0.41 -0.75 4.35 4.04 1zc3D1 LEU 275 HB2 0.02 0.18 0.22 -0.04 1.64 2.02 1zc3D1 LEU 275 HB3 0.02 0.16 0.15 -0.04 1.64 1.93 1zc3D1 LEU 275 HG 0.02 -0.05 -0.03 -0.04 1.64 1.55 1zc3D1 LEU 275 HD13 0.02 0.03 0.09 -0.04 0.93 1.03 1zc3D1 LEU 275 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.84 1zc3D1 SER 276 H 0.02 0.44 -0.28 -0.55 8.46 8.09 1zc3D1 SER 276 HA 0.02 0.00 0.50 -0.75 4.49 4.26 1zc3D1 SER 276 HB2 0.01 0.17 0.25 -0.04 3.95 4.34 1zc3D1 SER 276 HB3 0.01 -0.09 0.07 -0.04 3.93 3.88 1zc3D1 ASP 277 H 0.01 0.51 0.07 -0.55 8.40 8.45 1zc3D1 ASP 277 HA 0.01 0.02 0.42 -0.75 4.63 4.33 1zc3D1 ASP 277 HB2 0.01 -0.04 0.17 -0.04 2.71 2.81 1zc3D1 ASP 277 HB3 0.01 -0.04 0.11 -0.04 2.70 2.75 1zc3D1 LYS 278 H 0.02 0.06 -1.41 -0.55 8.42 6.53 1zc3D1 LYS 278 HA 0.02 0.08 0.79 -0.75 4.32 4.46 1zc3D1 LYS 278 HB2 0.03 0.11 0.02 -0.04 1.87 1.98 1zc3D1 LYS 278 HB3 0.02 0.21 0.10 -0.04 1.79 2.08 1zc3D1 LYS 278 HG2 0.02 -0.03 -0.07 -0.04 1.46 1.34 1zc3D1 LYS 278 HG3 0.03 -0.06 0.06 -0.04 1.46 1.45 1zc3D1 LYS 278 HD2 0.04 -0.00 -0.05 -0.04 1.69 1.64 1zc3D1 LYS 278 HD3 0.03 0.01 -0.02 -0.04 1.68 1.66 1zc3D1 LYS 278 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.93 1zc3D1 LYS 278 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 1zc3D1 ARG 279 H 0.02 0.36 0.02 -0.55 8.46 8.31 1zc3D1 ARG 279 HA 0.01 0.13 0.63 -0.75 4.34 4.37 1zc3D1 ARG 279 HB2 0.01 0.07 0.21 -0.04 1.90 2.16 1zc3D1 ARG 279 HB3 0.01 -0.08 0.11 -0.04 1.80 1.80 1zc3D1 ARG 279 HG2 0.02 -0.06 -0.02 -0.04 1.67 1.57 1zc3D1 ARG 279 HG3 0.02 0.41 0.10 -0.04 1.67 2.16 1zc3D1 ARG 279 HD2 0.02 -0.00 0.01 -0.04 3.22 3.20 1zc3D1 ARG 279 HD3 0.02 -0.06 0.03 -0.04 3.22 3.16