============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 12 0.840 -16.194 -22.724 255.384 -99.200 -91.000 TYR 14 0.840 -19.870 -14.144 251.159 -99.200 -91.000 TYR 30 0.840 -29.354 -17.757 254.567 -99.200 -91.000 TYR 31 0.840 -37.357 -20.965 253.487 -99.200 -91.000 HIS 39 0.900 -23.569 -18.576 237.838 -99.200 -91.000 TRP 40 1.040 -22.646 -15.836 242.877 -99.200 -91.000 TRP6 40 1.020 -21.740 -14.802 244.839 -99.200 -91.000 TRP 41 1.040 -26.831 -23.066 243.747 -99.200 -91.000 TRP6 41 1.020 -25.530 -24.540 245.114 -99.200 -91.000 HIS 49 0.900 -32.262 -9.012 255.530 -99.200 -91.000 TYR 52 0.840 -28.121 -13.337 241.747 -99.200 -91.000 TYR 57 0.840 -17.310 -19.890 251.103 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k79A1 GLY 169 HA2 -0.00 -0.09 0.13 -0.51 4.01 3.54 2k79A1 GLY 169 HA3 -0.01 -0.01 0.18 -0.51 4.01 3.66 2k79A1 SER 170 H -0.01 0.02 0.12 -0.55 8.46 8.04 2k79A1 SER 170 HA -0.02 0.02 0.25 -0.75 4.49 4.00 2k79A1 SER 170 HB2 -0.03 -0.01 -0.40 -0.04 3.95 3.48 2k79A1 SER 170 HB3 -0.02 0.10 0.18 -0.04 3.93 4.15 2k79A1 PRO 171 HA -0.01 0.14 0.32 -0.51 4.44 4.39 2k79A1 PRO 171 HB2 -0.00 0.01 -0.01 -0.04 2.28 2.24 2k79A1 PRO 171 HB3 -0.00 0.06 0.05 -0.04 2.02 2.09 2k79A1 PRO 171 HG2 0.01 -0.12 0.16 -0.04 2.03 2.03 2k79A1 PRO 171 HG3 0.01 0.05 0.07 -0.04 2.03 2.12 2k79A1 PRO 171 HD2 0.00 0.15 0.26 -0.04 3.68 4.05 2k79A1 PRO 171 HD3 -0.00 0.08 -0.06 -0.04 3.65 3.64 2k79A1 GLU 172 H -0.00 -0.01 -0.02 -0.55 8.60 8.03 2k79A1 GLU 172 HA -0.01 0.20 0.67 -0.75 4.29 4.39 2k79A1 GLU 172 HB2 -0.00 -0.08 0.03 -0.04 2.09 2.00 2k79A1 GLU 172 HB3 -0.00 -0.00 0.00 -0.04 1.99 1.94 2k79A1 GLU 172 HG2 -0.01 0.09 0.03 -0.04 2.34 2.41 2k79A1 GLU 172 HG3 -0.00 -0.06 -0.59 -0.04 2.34 1.65 2k79A1 GLU 173 H 0.01 -0.00 0.19 -0.55 8.60 8.25 2k79A1 GLU 173 HA -0.01 0.21 0.86 -0.75 4.29 4.60 2k79A1 GLU 173 HB2 0.08 -0.02 0.18 -0.04 2.09 2.29 2k79A1 GLU 173 HB3 0.02 0.15 0.10 -0.04 1.99 2.22 2k79A1 GLU 173 HG2 0.02 0.04 0.00 -0.04 2.34 2.36 2k79A1 GLU 173 HG3 0.01 -0.09 0.02 -0.04 2.34 2.24 2k79A1 THR 174 H 0.00 0.21 0.25 -0.55 8.28 8.19 2k79A1 THR 174 HA 0.00 0.17 0.90 -0.75 4.39 4.70 2k79A1 THR 174 HB -0.05 0.08 -0.10 -0.04 4.32 4.21 2k79A1 THR 174 HG23 -0.11 0.01 -0.13 -0.04 1.22 0.94 2k79A1 LEU 175 H -0.03 0.10 0.25 -0.55 8.37 8.14 2k79A1 LEU 175 HA -0.07 0.24 1.02 -0.75 4.35 4.78 2k79A1 LEU 175 HB2 -0.08 -0.09 0.15 -0.04 1.64 1.58 2k79A1 LEU 175 HB3 -0.16 0.13 0.15 -0.04 1.64 1.72 2k79A1 LEU 175 HG -0.22 0.02 -0.07 -0.04 1.64 1.33 2k79A1 LEU 175 HD13 -0.00 -0.03 0.02 -0.04 0.93 0.87 2k79A1 LEU 175 HD23 -0.32 0.02 -0.01 -0.04 0.89 0.53 2k79A1 VAL 176 H 0.03 0.29 0.10 -0.55 8.24 8.11 2k79A1 VAL 176 HA 0.04 0.39 0.88 -0.75 4.13 4.67 2k79A1 VAL 176 HB 0.16 -0.02 -0.09 -0.04 2.12 2.12 2k79A1 VAL 176 HG13 0.02 -0.01 -0.48 -0.04 0.97 0.46 2k79A1 VAL 176 HG23 0.19 0.01 -0.19 -0.04 0.95 0.91 2k79A1 ILE 177 H 0.08 0.25 0.27 -0.55 8.25 8.31 2k79A1 ILE 177 HA 0.14 0.35 1.02 -0.75 4.18 4.93 2k79A1 ILE 177 HB 0.01 0.00 0.01 -0.04 1.89 1.87 2k79A1 ILE 177 HG12 -0.05 0.04 -0.17 -0.04 1.49 1.27 2k79A1 ILE 177 HG13 -0.01 -0.14 -0.58 -0.04 1.21 0.44 2k79A1 ILE 177 HG23 -0.01 -0.01 -0.08 -0.04 0.93 0.79 2k79A1 ILE 177 HD13 -0.04 -0.00 -0.12 -0.04 0.88 0.68 2k79A1 ALA 178 H 0.18 0.39 0.24 -0.55 8.40 8.66 2k79A1 ALA 178 HA 0.10 0.27 0.69 -0.75 4.34 4.65 2k79A1 ALA 178 HB3 0.17 -0.00 0.05 -0.04 1.41 1.58 2k79A1 LEU 179 H -0.07 0.64 0.37 -0.55 8.37 8.77 2k79A1 LEU 179 HA -0.22 0.05 0.48 -0.75 4.35 3.90 2k79A1 LEU 179 HB2 -0.92 -0.10 0.15 -0.04 1.64 0.73 2k79A1 LEU 179 HB3 -0.69 -0.03 0.06 -0.04 1.64 0.93 2k79A1 LEU 179 HG -0.08 0.31 0.12 -0.04 1.64 1.95 2k79A1 LEU 179 HD13 -0.06 -0.00 -0.02 -0.04 0.93 0.81 2k79A1 LEU 179 HD23 -0.10 -0.01 -0.06 -0.04 0.89 0.68 2k79A1 TYR 180 H -0.27 0.03 -0.02 -0.55 8.29 7.48 2k79A1 TYR 180 HA -0.07 0.24 0.82 -0.75 4.56 4.80 2k79A1 TYR 180 HB2 -0.39 -0.02 -0.09 -0.04 3.06 2.53 2k79A1 TYR 180 HB3 -0.16 -0.03 0.09 -0.04 2.98 2.85 2k79A1 TYR 180 HD2 -0.53 -0.00 -0.03 -0.04 7.15 6.54 2k79A1 TYR 180 HE2 0.01 0.03 -0.05 -0.04 6.85 6.79 2k79A1 ASP 181 H 0.11 0.18 0.06 -0.55 8.40 8.19 2k79A1 ASP 181 HA 0.08 0.06 0.65 -0.75 4.63 4.67 2k79A1 ASP 181 HB2 0.04 0.00 0.11 -0.04 2.71 2.82 2k79A1 ASP 181 HB3 0.03 0.00 0.22 -0.04 2.70 2.92 2k79A1 TYR 182 H 0.21 0.28 -0.11 -0.55 8.29 8.11 2k79A1 TYR 182 HA 0.08 0.11 0.59 -0.75 4.56 4.58 2k79A1 TYR 182 HB2 0.19 -0.04 -0.04 -0.04 3.06 3.12 2k79A1 TYR 182 HB3 0.16 -0.01 -0.01 -0.04 2.98 3.08 2k79A1 TYR 182 HD2 0.23 -0.05 -0.15 -0.04 7.15 7.15 2k79A1 TYR 182 HE2 0.21 -0.00 -0.15 -0.04 6.85 6.87 2k79A1 GLN 183 H -1.04 0.20 0.17 -0.55 8.47 7.26 2k79A1 GLN 183 HA -0.13 0.08 0.86 -0.75 4.36 4.41 2k79A1 GLN 183 HB2 -0.10 0.06 -0.16 -0.04 2.15 1.90 2k79A1 GLN 183 HB3 -0.20 0.00 0.01 -0.04 2.02 1.80 2k79A1 GLN 183 HG2 -0.08 0.26 -0.02 -0.04 2.40 2.52 2k79A1 GLN 183 HG3 -0.04 -0.13 0.16 -0.04 2.39 2.34 2k79A1 GLN 183 HE21 -0.01 0.02 0.00 -0.04 6.97 6.94 2k79A1 GLN 183 HE22 -0.01 -0.02 -0.00 -0.04 7.69 7.61 2k79A1 THR 184 H -0.04 0.09 0.10 -0.55 8.28 7.89 2k79A1 THR 184 HA 0.11 0.08 0.39 -0.75 4.39 4.22 2k79A1 THR 184 HB 0.05 0.00 -0.03 -0.04 4.32 4.30 2k79A1 THR 184 HG23 0.05 -0.01 -0.11 -0.04 1.22 1.11 2k79A1 ASN 185 H 0.07 -0.08 0.18 -0.55 8.53 8.15 2k79A1 ASN 185 HA 0.01 0.18 0.62 -0.75 4.76 4.81 2k79A1 ASN 185 HB2 0.07 -0.04 -0.03 -0.04 2.88 2.84 2k79A1 ASN 185 HB3 0.03 -0.00 0.09 -0.04 2.79 2.86 2k79A1 ASN 185 HD21 0.06 -0.05 -0.08 -0.04 7.03 6.92 2k79A1 ASN 185 HD22 -0.02 0.00 -0.10 -0.04 7.74 7.58 2k79A1 ASP 186 H 0.03 -0.10 0.19 -0.55 8.40 7.97 2k79A1 ASP 186 HA -0.01 0.27 0.82 -0.75 4.63 4.96 2k79A1 ASP 186 HB2 -0.05 -0.12 0.08 -0.04 2.71 2.57 2k79A1 ASP 186 HB3 -0.04 -0.01 0.09 -0.04 2.70 2.70 2k79A1 PRO 187 HA -0.01 0.10 0.35 -0.51 4.44 4.37 2k79A1 PRO 187 HB2 -0.02 0.02 0.00 -0.04 2.28 2.24 2k79A1 PRO 187 HB3 -0.02 0.06 0.09 -0.04 2.02 2.12 2k79A1 PRO 187 HG2 -0.02 0.04 0.10 -0.04 2.03 2.11 2k79A1 PRO 187 HG3 -0.01 0.07 0.08 -0.04 2.03 2.13 2k79A1 PRO 187 HD2 -0.02 0.07 0.23 -0.04 3.68 3.92 2k79A1 PRO 187 HD3 -0.01 0.19 0.18 -0.04 3.65 3.97 2k79A1 GLN 188 H -0.04 0.00 -0.25 -0.55 8.47 7.64 2k79A1 GLN 188 HA -0.03 0.10 0.44 -0.75 4.36 4.12 2k79A1 GLN 188 HB2 -0.10 -0.04 0.03 -0.04 2.15 2.00 2k79A1 GLN 188 HB3 0.07 -0.00 0.05 -0.04 2.02 2.10 2k79A1 GLN 188 HG2 -0.02 0.02 0.03 -0.04 2.40 2.39 2k79A1 GLN 188 HG3 -0.05 -0.03 0.06 -0.04 2.39 2.32 2k79A1 GLN 188 HE21 -0.02 0.01 0.01 -0.04 6.97 6.93 2k79A1 GLN 188 HE22 -0.02 0.01 0.01 -0.04 7.69 7.64 2k79A1 GLU 189 H -0.08 -0.06 -0.14 -0.55 8.60 7.77 2k79A1 GLU 189 HA -0.07 0.17 0.53 -0.75 4.29 4.17 2k79A1 GLU 189 HB2 0.04 -0.18 0.12 -0.04 2.09 2.03 2k79A1 GLU 189 HB3 0.22 0.09 0.02 -0.04 1.99 2.28 2k79A1 GLU 189 HG2 -1.18 0.07 -0.04 -0.04 2.34 1.15 2k79A1 GLU 189 HG3 -0.43 -0.11 0.01 -0.04 2.34 1.78 2k79A1 LEU 190 H 0.16 0.51 0.08 -0.55 8.37 8.58 2k79A1 LEU 190 HA 0.09 0.17 0.74 -0.75 4.35 4.60 2k79A1 LEU 190 HB2 0.04 -0.04 -0.25 -0.04 1.64 1.35 2k79A1 LEU 190 HB3 0.06 -0.01 -0.22 -0.04 1.64 1.44 2k79A1 LEU 190 HG 0.09 0.26 -0.40 -0.04 1.64 1.56 2k79A1 LEU 190 HD13 0.16 -0.00 -0.17 -0.04 0.93 0.88 2k79A1 LEU 190 HD23 -0.03 -0.02 -0.11 -0.04 0.89 0.68 2k79A1 ALA 191 H 0.14 0.16 0.07 -0.55 8.40 8.22 2k79A1 ALA 191 HA 0.17 -0.09 0.42 -0.75 4.34 4.08 2k79A1 ALA 191 HB3 0.11 0.03 0.10 -0.04 1.41 1.61 2k79A1 LEU 192 H 0.23 0.14 0.10 -0.55 8.37 8.30 2k79A1 LEU 192 HA 0.28 0.17 0.79 -0.75 4.35 4.84 2k79A1 LEU 192 HB2 0.35 -0.01 -0.00 -0.04 1.64 1.94 2k79A1 LEU 192 HB3 0.26 -0.08 0.14 -0.04 1.64 1.91 2k79A1 LEU 192 HG 0.33 0.15 -0.27 -0.04 1.64 1.80 2k79A1 LEU 192 HD13 0.08 -0.02 -0.07 -0.04 0.93 0.87 2k79A1 LEU 192 HD23 -0.16 0.04 -0.26 -0.04 0.89 0.47 2k79A1 ARG 193 H 0.24 0.20 0.18 -0.55 8.46 8.53 2k79A1 ARG 193 HA 0.10 -0.01 0.48 -0.75 4.34 4.16 2k79A1 ARG 193 HB2 0.07 0.11 0.19 -0.04 1.90 2.23 2k79A1 ARG 193 HB3 0.10 -0.08 -0.29 -0.04 1.80 1.48 2k79A1 ARG 193 HG2 0.03 0.12 -0.22 -0.04 1.67 1.56 2k79A1 ARG 193 HG3 0.04 -0.09 -0.02 -0.04 1.67 1.56 2k79A1 ARG 193 HD2 0.01 0.00 -0.04 -0.04 3.22 3.15 2k79A1 ARG 193 HD3 0.03 -0.04 0.01 -0.04 3.22 3.17 2k79A1 CYS 194 H 0.05 0.03 0.08 -0.55 8.50 8.12 2k79A1 CYS 194 HA 0.02 0.33 0.38 -0.75 4.58 4.55 2k79A1 CYS 194 HB2 0.01 0.01 -0.08 -0.04 2.97 2.87 2k79A1 CYS 194 HB3 0.02 -0.06 0.04 -0.04 2.97 2.93 2k79A1 ASP 195 H -0.02 0.25 0.20 -0.55 8.40 8.29 2k79A1 ASP 195 HA -0.03 0.01 0.31 -0.75 4.63 4.16 2k79A1 ASP 195 HB2 -0.02 0.12 -0.35 -0.04 2.71 2.42 2k79A1 ASP 195 HB3 -0.03 -0.03 0.21 -0.04 2.70 2.82 2k79A1 GLU 196 H -0.00 0.15 -0.28 -0.55 8.60 7.92 2k79A1 GLU 196 HA -0.17 0.10 0.93 -0.75 4.29 4.40 2k79A1 GLU 196 HB2 0.01 0.08 -0.05 -0.04 2.09 2.09 2k79A1 GLU 196 HB3 0.11 -0.10 0.19 -0.04 1.99 2.15 2k79A1 GLU 196 HG2 0.03 -0.05 -0.02 -0.04 2.34 2.25 2k79A1 GLU 196 HG3 -0.82 0.06 -0.07 -0.04 2.34 1.48 2k79A1 GLU 197 H -0.38 0.17 0.23 -0.55 8.60 8.07 2k79A1 GLU 197 HA -0.20 0.36 1.09 -0.75 4.29 4.78 2k79A1 GLU 197 HB2 -0.19 0.03 0.09 -0.04 2.09 1.99 2k79A1 GLU 197 HB3 -0.16 -0.01 -0.07 -0.04 1.99 1.71 2k79A1 GLU 197 HG2 -0.23 -0.04 0.14 -0.04 2.34 2.17 2k79A1 GLU 197 HG3 -0.28 0.00 -0.16 -0.04 2.34 1.86 2k79A1 TYR 198 H -0.00 0.50 0.34 -0.55 8.29 8.57 2k79A1 TYR 198 HA -0.11 0.15 0.76 -0.75 4.56 4.60 2k79A1 TYR 198 HB2 0.04 0.12 0.05 -0.04 3.06 3.23 2k79A1 TYR 198 HB3 0.08 -0.13 0.02 -0.04 2.98 2.90 2k79A1 TYR 198 HD2 0.04 0.02 -0.14 -0.04 7.15 7.03 2k79A1 TYR 198 HE2 0.04 0.01 -0.09 -0.04 6.85 6.78 2k79A1 TYR 199 H 0.33 -0.00 0.24 -0.55 8.29 8.31 2k79A1 TYR 199 HA 0.06 0.25 1.05 -0.75 4.56 5.17 2k79A1 TYR 199 HB2 0.06 -0.06 0.05 -0.04 3.06 3.08 2k79A1 TYR 199 HB3 0.04 0.02 0.09 -0.04 2.98 3.08 2k79A1 TYR 199 HD2 0.04 0.12 0.01 -0.04 7.15 7.28 2k79A1 TYR 199 HE2 0.01 -0.01 -0.04 -0.04 6.85 6.76 2k79A1 LEU 200 H 0.18 0.25 0.27 -0.55 8.37 8.52 2k79A1 LEU 200 HA 0.09 0.37 1.01 -0.75 4.35 5.07 2k79A1 LEU 200 HB2 -0.01 0.12 -0.06 -0.04 1.64 1.64 2k79A1 LEU 200 HB3 -0.04 -0.13 0.08 -0.04 1.64 1.51 2k79A1 LEU 200 HG -0.01 0.14 -0.09 -0.04 1.64 1.64 2k79A1 LEU 200 HD13 -0.42 0.00 -0.13 -0.04 0.93 0.34 2k79A1 LEU 200 HD23 -0.08 -0.04 -0.30 -0.04 0.89 0.42 2k79A1 LEU 201 H 0.09 0.49 0.08 -0.55 8.37 8.48 2k79A1 LEU 201 HA 0.04 0.21 0.83 -0.75 4.35 4.67 2k79A1 LEU 201 HB2 0.06 -0.05 -0.13 -0.04 1.64 1.49 2k79A1 LEU 201 HB3 0.04 0.03 -0.01 -0.04 1.64 1.66 2k79A1 LEU 201 HG 0.09 0.01 -0.45 -0.04 1.64 1.26 2k79A1 LEU 201 HD13 0.03 0.01 -0.25 -0.04 0.93 0.68 2k79A1 LEU 201 HD23 0.04 0.03 -0.30 -0.04 0.89 0.63 2k79A1 ASP 202 H 0.10 0.16 0.02 -0.55 8.40 8.13 2k79A1 ASP 202 HA 0.06 0.16 0.80 -0.75 4.63 4.89 2k79A1 ASP 202 HB2 0.13 0.08 -0.13 -0.04 2.71 2.74 2k79A1 ASP 202 HB3 0.22 -0.13 0.28 -0.04 2.70 3.03 2k79A1 SER 203 H -0.04 0.24 0.02 -0.55 8.46 8.13 2k79A1 SER 203 HA -0.58 0.21 0.63 -0.75 4.49 3.99 2k79A1 SER 203 HB2 -0.42 -0.01 -0.00 -0.04 3.95 3.48 2k79A1 SER 203 HB3 -0.17 0.01 0.03 -0.04 3.93 3.76 2k79A1 SER 204 H 0.03 -0.05 -0.08 -0.55 8.46 7.81 2k79A1 SER 204 HA 0.04 0.11 0.35 -0.75 4.49 4.23 2k79A1 SER 204 HB2 0.04 0.02 0.01 -0.04 3.95 3.98 2k79A1 SER 204 HB3 0.03 0.02 0.08 -0.04 3.93 4.01 2k79A1 GLU 205 H 0.18 -0.03 -0.42 -0.55 8.60 7.79 2k79A1 GLU 205 HA -0.08 -0.06 0.37 -0.75 4.29 3.77 2k79A1 GLU 205 HB2 0.28 0.23 0.06 -0.04 2.09 2.62 2k79A1 GLU 205 HB3 -0.25 -0.15 0.01 -0.04 1.99 1.56 2k79A1 GLU 205 HG2 0.15 -0.11 0.02 -0.04 2.34 2.36 2k79A1 GLU 205 HG3 0.22 0.01 0.07 -0.04 2.34 2.60 2k79A1 ILE 206 H -0.40 0.00 0.17 -0.55 8.25 7.47 2k79A1 ILE 206 HA 0.02 0.23 0.57 -0.75 4.18 4.25 2k79A1 ILE 206 HB -0.08 -0.10 0.09 -0.04 1.89 1.76 2k79A1 ILE 206 HG12 0.02 0.10 0.01 -0.04 1.49 1.58 2k79A1 ILE 206 HG13 -0.04 -0.02 0.11 -0.04 1.21 1.22 2k79A1 ILE 206 HG23 -0.03 0.00 -0.00 -0.04 0.93 0.86 2k79A1 ILE 206 HD13 0.03 -0.01 0.03 -0.04 0.88 0.88 2k79A1 HIS 207 H -1.21 -0.06 -0.00 -0.55 8.41 6.60 2k79A1 HIS 207 HA -0.36 0.12 0.58 -0.75 4.63 4.21 2k79A1 HIS 207 HB2 0.04 0.01 0.06 -0.04 3.26 3.33 2k79A1 HIS 207 HB3 -0.08 0.03 0.07 -0.04 3.20 3.18 2k79A1 HIS 207 HD2 0.15 -0.03 0.11 -0.04 6.97 7.15 2k79A1 HIS 207 HE1 0.01 0.05 0.06 -0.04 7.75 7.82 2k79A1 TRP 208 H 0.51 0.02 0.04 -0.55 7.97 8.00 2k79A1 TRP 208 HA -0.30 0.29 0.77 -0.75 4.62 4.62 2k79A1 TRP 208 HB2 0.04 -0.08 -0.04 -0.04 3.23 3.11 2k79A1 TRP 208 HB3 0.08 0.04 -0.11 -0.04 3.23 3.20 2k79A1 TRP 208 HD1 -0.00 -0.08 0.00 -0.04 7.22 7.09 2k79A1 TRP 208 HE1 -0.14 0.01 -0.08 -0.04 10.20 9.96 2k79A1 TRP 208 HE3 -0.03 -0.03 -0.94 -0.04 7.59 6.55 2k79A1 TRP 208 HZ2 -0.06 0.01 -0.07 -0.04 7.44 7.28 2k79A1 TRP 208 HZ3 -0.10 0.05 -0.10 -0.04 7.13 6.94 2k79A1 TRP 208 HH2 0.02 0.01 -0.06 -0.04 7.19 7.12 2k79A1 TRP 209 H 0.13 0.59 0.08 -0.55 7.97 8.22 2k79A1 TRP 209 HA 0.12 0.26 0.94 -0.75 4.62 5.18 2k79A1 TRP 209 HB2 0.03 0.03 0.10 -0.04 3.23 3.35 2k79A1 TRP 209 HB3 0.05 -0.06 -0.03 -0.04 3.23 3.14 2k79A1 TRP 209 HD1 0.00 0.01 -0.06 -0.04 7.22 7.13 2k79A1 TRP 209 HE1 -0.06 0.53 -0.00 -0.04 10.20 10.63 2k79A1 TRP 209 HE3 -0.02 -0.05 -0.03 -0.04 7.59 7.45 2k79A1 TRP 209 HZ2 -0.05 -0.01 0.01 -0.04 7.44 7.35 2k79A1 TRP 209 HZ3 -0.03 0.32 0.03 -0.04 7.13 7.40 2k79A1 TRP 209 HH2 -0.04 -0.02 0.03 -0.04 7.19 7.11 2k79A1 ARG 210 H 0.34 0.16 0.15 -0.55 8.46 8.56 2k79A1 ARG 210 HA 0.12 0.11 0.42 -0.75 4.34 4.24 2k79A1 ARG 210 HB2 0.13 -0.14 0.09 -0.04 1.90 1.94 2k79A1 ARG 210 HB3 0.04 0.07 -0.04 -0.04 1.80 1.83 2k79A1 ARG 210 HG2 -0.22 0.05 -0.07 -0.04 1.67 1.39 2k79A1 ARG 210 HG3 0.27 -0.01 0.03 -0.04 1.67 1.92 2k79A1 ARG 210 HD2 0.13 -0.01 -0.04 -0.04 3.22 3.26 2k79A1 ARG 210 HD3 0.01 0.02 -0.07 -0.04 3.22 3.14 2k79A1 VAL 211 H 0.05 0.31 0.33 -0.55 8.24 8.38 2k79A1 VAL 211 HA 0.13 0.26 0.79 -0.75 4.13 4.56 2k79A1 VAL 211 HB 0.04 -0.14 0.08 -0.04 2.12 2.06 2k79A1 VAL 211 HG13 0.08 0.14 -0.14 -0.04 0.97 1.01 2k79A1 VAL 211 HG23 -0.12 0.00 -0.02 -0.04 0.95 0.77 2k79A1 GLN 212 H 0.25 0.07 0.14 -0.55 8.47 8.38 2k79A1 GLN 212 HA 0.13 0.22 0.84 -0.75 4.36 4.80 2k79A1 GLN 212 HB2 0.08 0.01 -0.16 -0.04 2.15 2.04 2k79A1 GLN 212 HB3 0.16 -0.06 0.07 -0.04 2.02 2.15 2k79A1 GLN 212 HG2 0.11 0.06 -0.37 -0.04 2.40 2.16 2k79A1 GLN 212 HG3 0.08 0.01 -0.15 -0.04 2.39 2.29 2k79A1 GLN 212 HE21 -0.04 -0.01 -0.07 -0.04 6.97 6.81 2k79A1 GLN 212 HE22 -0.01 0.05 -0.11 -0.04 7.69 7.57 2k79A1 ASP 213 H 0.20 0.50 0.12 -0.55 8.40 8.68 2k79A1 ASP 213 HA 0.26 0.15 0.59 -0.75 4.63 4.87 2k79A1 ASP 213 HB2 0.24 0.21 0.19 -0.04 2.71 3.30 2k79A1 ASP 213 HB3 0.03 -0.34 0.18 -0.04 2.70 2.53 2k79A1 LYS 214 H 0.06 0.24 0.25 -0.55 8.42 8.41 2k79A1 LYS 214 HA 0.11 0.11 0.36 -0.75 4.32 4.15 2k79A1 LYS 214 HB2 0.00 -0.04 0.12 -0.04 1.87 1.91 2k79A1 LYS 214 HB3 0.04 0.05 0.06 -0.04 1.79 1.89 2k79A1 LYS 214 HG2 0.10 0.02 0.07 -0.04 1.46 1.61 2k79A1 LYS 214 HG3 0.14 0.00 0.16 -0.04 1.46 1.72 2k79A1 LYS 214 HD2 -0.04 -0.01 0.08 -0.04 1.69 1.69 2k79A1 LYS 214 HD3 -0.04 0.02 0.06 -0.04 1.68 1.68 2k79A1 LYS 214 HE2 -0.10 -0.05 0.24 -0.04 2.99 3.04 2k79A1 LYS 214 HE3 -0.15 -0.06 0.17 -0.04 2.99 2.90 2k79A1 ASN 215 H -0.04 0.01 -0.27 -0.55 8.53 7.68 2k79A1 ASN 215 HA 0.04 0.10 0.36 -0.75 4.76 4.51 2k79A1 ASN 215 HB2 -0.50 -0.09 0.01 -0.04 2.88 2.26 2k79A1 ASN 215 HB3 0.13 0.06 -0.04 -0.04 2.79 2.90 2k79A1 ASN 215 HD21 -0.04 0.02 0.00 -0.04 7.03 6.97 2k79A1 ASN 215 HD22 -0.09 0.01 -0.01 -0.04 7.74 7.62 2k79A1 GLY 216 H 0.13 0.20 -0.46 -0.55 8.43 7.76 2k79A1 GLY 216 HA2 0.11 0.06 0.18 -0.51 4.01 3.85 2k79A1 GLY 216 HA3 0.13 0.18 0.81 -0.51 4.01 4.62 2k79A1 HIS 217 H 0.28 -0.06 0.05 -0.55 8.41 8.12 2k79A1 HIS 217 HA 0.03 0.20 0.73 -0.75 4.63 4.85 2k79A1 HIS 217 HB2 0.10 -0.08 0.20 -0.04 3.26 3.44 2k79A1 HIS 217 HB3 0.06 0.08 0.02 -0.04 3.20 3.32 2k79A1 HIS 217 HD2 0.05 -0.09 -0.70 -0.04 6.97 6.18 2k79A1 HIS 217 HE1 0.04 0.02 -0.04 -0.04 7.75 7.73 2k79A1 GLU 218 H 0.05 0.27 0.16 -0.55 8.60 8.53 2k79A1 GLU 218 HA 0.04 0.25 0.94 -0.75 4.29 4.77 2k79A1 GLU 218 HB2 -0.04 -0.01 -0.03 -0.04 2.09 1.97 2k79A1 GLU 218 HB3 0.02 -0.01 0.02 -0.04 1.99 1.97 2k79A1 GLU 218 HG2 0.03 0.09 0.04 -0.04 2.34 2.45 2k79A1 GLU 218 HG3 -0.01 0.01 0.20 -0.04 2.34 2.49 2k79A1 GLY 219 H -0.03 0.35 0.29 -0.55 8.43 8.49 2k79A1 GLY 219 HA2 -0.23 0.05 0.47 -0.51 4.01 3.79 2k79A1 GLY 219 HA3 -0.06 0.20 0.23 -0.51 4.01 3.87 2k79A1 TYR 220 H -0.13 0.52 0.16 -0.55 8.29 8.29 2k79A1 TYR 220 HA 0.11 0.02 0.44 -0.75 4.56 4.37 2k79A1 TYR 220 HB2 -0.46 -0.03 -0.04 -0.04 3.06 2.49 2k79A1 TYR 220 HB3 -0.19 -0.00 -0.11 -0.04 2.98 2.63 2k79A1 TYR 220 HD2 -0.05 -0.01 -0.11 -0.04 7.15 6.94 2k79A1 TYR 220 HE2 0.00 0.00 -0.03 -0.04 6.85 6.79 2k79A1 ALA 221 H 0.40 0.18 0.00 -0.55 8.40 8.43 2k79A1 ALA 221 HA 0.35 0.17 0.85 -0.75 4.34 4.95 2k79A1 ALA 221 HB3 0.05 0.05 -0.02 -0.04 1.41 1.44 2k79A1 PRO 222 HA -1.17 0.07 0.35 -0.51 4.44 3.19 2k79A1 PRO 222 HB2 -0.48 -0.12 -0.04 -0.04 2.28 1.60 2k79A1 PRO 222 HB3 -0.94 0.02 0.12 -0.04 2.02 1.18 2k79A1 PRO 222 HG2 -0.50 0.02 0.01 -0.04 2.03 1.51 2k79A1 PRO 222 HG3 -0.92 0.07 0.03 -0.04 2.03 1.16 2k79A1 PRO 222 HD2 -0.14 0.13 0.08 -0.04 3.68 3.70 2k79A1 PRO 222 HD3 -0.10 0.19 0.16 -0.04 3.65 3.86 2k79A1 SER 223 H -0.84 0.04 0.25 -0.55 8.46 7.36 2k79A1 SER 223 HA -1.34 0.20 0.83 -0.75 4.49 3.43 2k79A1 SER 223 HB2 -2.01 0.14 0.01 -0.04 3.95 2.05 2k79A1 SER 223 HB3 -0.91 -0.08 0.29 -0.04 3.93 3.19 2k79A1 SER 224 H -0.54 -0.02 0.19 -0.55 8.46 7.55 2k79A1 SER 224 HA -0.09 0.21 0.53 -0.75 4.49 4.39 2k79A1 SER 224 HB2 -0.30 -0.05 0.06 -0.04 3.95 3.62 2k79A1 SER 224 HB3 -0.08 0.06 0.09 -0.04 3.93 3.96 2k79A1 TYR 225 H -0.31 -0.02 -0.12 -0.55 8.29 7.29 2k79A1 TYR 225 HA 0.06 0.10 0.48 -0.75 4.56 4.44 2k79A1 TYR 225 HB2 -0.10 0.03 -0.04 -0.04 3.06 2.91 2k79A1 TYR 225 HB3 0.07 -0.12 0.12 -0.04 2.98 3.01 2k79A1 TYR 225 HD2 0.05 0.05 -0.10 -0.04 7.15 7.11 2k79A1 TYR 225 HE2 0.06 0.04 -0.04 -0.04 6.85 6.87 2k79A1 LEU 226 H 0.04 0.08 -0.97 -0.55 8.37 6.97 2k79A1 LEU 226 HA 0.14 0.31 0.83 -0.75 4.35 4.88 2k79A1 LEU 226 HB2 0.24 0.17 -0.03 -0.04 1.64 1.98 2k79A1 LEU 226 HB3 0.31 -0.08 -0.14 -0.04 1.64 1.70 2k79A1 LEU 226 HG 0.08 -0.21 -0.44 -0.04 1.64 1.03 2k79A1 LEU 226 HD13 0.09 -0.03 -0.14 -0.04 0.93 0.80 2k79A1 LEU 226 HD23 0.15 -0.03 -0.36 -0.04 0.89 0.60 2k79A1 VAL 227 H 0.12 0.13 0.23 -0.55 8.24 8.16 2k79A1 VAL 227 HA 0.15 0.15 0.77 -0.75 4.13 4.45 2k79A1 VAL 227 HB 0.04 0.08 -0.06 -0.04 2.12 2.14 2k79A1 VAL 227 HG13 0.09 0.07 -0.08 -0.04 0.97 1.01 2k79A1 VAL 227 HG23 0.03 -0.02 -0.07 -0.04 0.95 0.85 2k79A1 GLU 228 H -0.03 0.16 0.11 -0.55 8.60 8.28 2k79A1 GLU 228 HA -0.05 0.19 0.54 -0.75 4.29 4.22 2k79A1 GLU 228 HB2 -0.08 0.05 0.10 -0.04 2.09 2.12 2k79A1 GLU 228 HB3 -0.08 -0.09 0.05 -0.04 1.99 1.83 2k79A1 GLU 228 HG2 -0.22 -0.02 -0.08 -0.04 2.34 1.98 2k79A1 GLU 228 HG3 -0.24 0.00 0.05 -0.04 2.34 2.11 2k79A1 LYS 229 H -0.03 0.74 0.42 -0.55 8.42 8.99 2k79A1 LYS 229 HA -0.02 0.08 0.37 -0.75 4.32 3.99 2k79A1 LYS 229 HB2 -0.04 0.01 0.04 -0.04 1.87 1.85 2k79A1 LYS 229 HB3 -0.03 -0.11 0.02 -0.04 1.79 1.63 2k79A1 LYS 229 HG2 -0.03 0.04 -0.15 -0.04 1.46 1.28 2k79A1 LYS 229 HG3 -0.03 0.02 0.01 -0.04 1.46 1.42 2k79A1 LYS 229 HD2 -0.05 -0.01 -0.06 -0.04 1.69 1.53 2k79A1 LYS 229 HD3 -0.04 -0.04 -0.06 -0.04 1.68 1.50 2k79A1 LYS 229 HE2 -0.03 -0.02 -0.04 -0.04 2.99 2.85 2k79A1 LYS 229 HE3 -0.03 0.03 -0.05 -0.04 2.99 2.90 2k79A1 SER 230 H -0.03 -0.08 -0.18 -0.55 8.46 7.62 2k79A1 SER 230 HA -0.03 -0.02 0.28 -0.75 4.49 3.97 2k79A1 SER 230 HB2 -0.03 -0.05 -0.13 -0.04 3.95 3.70 2k79A1 SER 230 HB3 -0.02 0.22 -0.10 -0.04 3.93 3.99 2k79A1 PRO 231 HA -0.01 0.20 0.31 -0.51 4.44 4.43 2k79A1 PRO 231 HB2 -0.01 0.06 0.07 -0.04 2.28 2.36 2k79A1 PRO 231 HB3 -0.02 0.02 0.00 -0.04 2.02 1.98 2k79A1 PRO 231 HG2 -0.01 0.04 0.11 -0.04 2.03 2.13 2k79A1 PRO 231 HG3 -0.01 -0.01 0.09 -0.04 2.03 2.06 2k79A1 PRO 231 HD2 -0.02 0.11 0.13 -0.04 3.68 3.86 2k79A1 PRO 231 HD3 -0.02 -0.04 0.13 -0.04 3.65 3.67