============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TRP 10 1.040 -6.779 2.980 2.736 -99.200 -91.000 TRP6 10 1.020 -6.968 1.483 0.875 -99.200 -91.000 HIS 11 0.900 -3.039 2.510 10.064 -99.200 -91.000 PHE 15 1.000 0.061 -1.100 9.218 -99.200 -91.000 HIS 16 0.900 -6.388 -9.581 9.249 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oqpB1 LYS 239 HA -0.00 -0.00 0.17 -0.75 4.32 3.73 1oqpB1 LYS 239 HB2 0.00 0.03 0.09 -0.04 1.87 1.96 1oqpB1 LYS 239 HB3 -0.00 -0.08 0.14 -0.04 1.79 1.81 1oqpB1 LYS 239 HG2 -0.00 0.01 0.04 -0.04 1.46 1.47 1oqpB1 LYS 239 HG3 0.00 0.03 0.05 -0.04 1.46 1.50 1oqpB1 LYS 239 HD2 0.00 0.04 0.02 -0.04 1.69 1.71 1oqpB1 LYS 239 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 1oqpB1 LYS 239 HE2 0.00 0.05 0.01 -0.04 2.99 3.01 1oqpB1 LYS 239 HE3 0.00 -0.06 0.02 -0.04 2.99 2.91 1oqpB1 LYS 240 H 0.00 0.26 0.10 -0.55 8.42 8.22 1oqpB1 LYS 240 HA 0.01 0.08 0.32 -0.75 4.32 3.97 1oqpB1 LYS 240 HB2 -0.01 -0.01 0.06 -0.04 1.87 1.87 1oqpB1 LYS 240 HB3 0.00 0.02 0.02 -0.04 1.79 1.78 1oqpB1 LYS 240 HG2 0.01 0.04 0.10 -0.04 1.46 1.57 1oqpB1 LYS 240 HG3 0.01 0.03 0.04 -0.04 1.46 1.49 1oqpB1 LYS 240 HD2 0.04 -0.02 0.05 -0.04 1.69 1.72 1oqpB1 LYS 240 HD3 0.03 -0.01 0.01 -0.04 1.68 1.66 1oqpB1 LYS 240 HE2 0.02 0.03 0.02 -0.04 2.99 3.02 1oqpB1 LYS 240 HE3 0.02 0.01 0.02 -0.04 2.99 2.99 1oqpB1 ARG 241 H -0.02 0.06 -0.32 -0.55 8.46 7.63 1oqpB1 ARG 241 HA -0.04 0.08 0.35 -0.75 4.34 3.97 1oqpB1 ARG 241 HB2 -0.02 -0.01 -0.04 -0.04 1.90 1.79 1oqpB1 ARG 241 HB3 -0.03 0.04 -0.01 -0.04 1.80 1.76 1oqpB1 ARG 241 HG2 -0.03 0.02 -0.02 -0.04 1.67 1.61 1oqpB1 ARG 241 HG3 -0.02 -0.06 0.00 -0.04 1.67 1.56 1oqpB1 ARG 241 HD2 -0.03 0.02 -0.01 -0.04 3.22 3.16 1oqpB1 ARG 241 HD3 -0.02 0.01 -0.01 -0.04 3.22 3.16 1oqpB1 GLU 242 H -0.01 0.33 -0.32 -0.55 8.60 8.05 1oqpB1 GLU 242 HA -0.01 0.10 0.58 -0.75 4.29 4.20 1oqpB1 GLU 242 HB2 -0.01 -0.05 0.05 -0.04 2.09 2.04 1oqpB1 GLU 242 HB3 -0.00 0.10 0.10 -0.04 1.99 2.15 1oqpB1 GLU 242 HG2 -0.00 -0.02 -0.05 -0.04 2.34 2.22 1oqpB1 GLU 242 HG3 -0.00 -0.00 0.07 -0.04 2.34 2.36 1oqpB1 LEU 243 H -0.00 0.59 -0.02 -0.55 8.37 8.39 1oqpB1 LEU 243 HA 0.01 0.06 0.62 -0.75 4.35 4.29 1oqpB1 LEU 243 HB2 0.01 0.04 0.04 -0.04 1.64 1.70 1oqpB1 LEU 243 HB3 0.03 -0.10 0.13 -0.04 1.64 1.66 1oqpB1 LEU 243 HG 0.02 -0.00 0.02 -0.04 1.64 1.63 1oqpB1 LEU 243 HD13 0.01 0.01 -0.08 -0.04 0.93 0.83 1oqpB1 LEU 243 HD23 0.03 0.00 -0.02 -0.04 0.89 0.86 1oqpB1 ILE 244 H -0.01 0.67 -0.01 -0.55 8.25 8.35 1oqpB1 ILE 244 HA -0.07 0.16 0.14 -0.75 4.18 3.65 1oqpB1 ILE 244 HB 0.04 -0.07 0.10 -0.04 1.89 1.92 1oqpB1 ILE 244 HG12 0.00 0.12 0.20 -0.04 1.49 1.76 1oqpB1 ILE 244 HG13 0.01 -0.04 0.09 -0.04 1.21 1.23 1oqpB1 ILE 244 HG23 -0.02 -0.01 -0.03 -0.04 0.93 0.83 1oqpB1 ILE 244 HD13 -0.03 -0.00 0.06 -0.04 0.88 0.87 1oqpB1 GLU 245 H -0.02 0.12 -0.25 -0.55 8.60 7.91 1oqpB1 GLU 245 HA -0.09 0.01 0.39 -0.75 4.29 3.85 1oqpB1 GLU 245 HB2 -0.52 0.02 0.02 -0.04 2.09 1.57 1oqpB1 GLU 245 HB3 -0.08 0.02 0.08 -0.04 1.99 1.97 1oqpB1 GLU 245 HG2 0.01 0.06 -0.05 -0.04 2.34 2.32 1oqpB1 GLU 245 HG3 0.07 0.03 -0.03 -0.04 2.34 2.37 1oqpB1 SER 246 H -0.04 0.70 -0.21 -0.55 8.46 8.37 1oqpB1 SER 246 HA 0.19 -0.03 0.36 -0.75 4.49 4.25 1oqpB1 SER 246 HB2 -0.01 0.22 0.06 -0.04 3.95 4.17 1oqpB1 SER 246 HB3 0.04 -0.10 0.05 -0.04 3.93 3.88 1oqpB1 LYS 247 H -0.12 0.65 -0.15 -0.55 8.42 8.24 1oqpB1 LYS 247 HA -0.09 0.05 0.53 -0.75 4.32 4.05 1oqpB1 LYS 247 HB2 -0.38 0.10 0.14 -0.04 1.87 1.69 1oqpB1 LYS 247 HB3 -0.33 -0.02 0.01 -0.04 1.79 1.41 1oqpB1 LYS 247 HG2 -0.19 -0.00 0.00 -0.04 1.46 1.24 1oqpB1 LYS 247 HG3 -0.11 -0.04 -0.04 -0.04 1.46 1.23 1oqpB1 LYS 247 HD2 -0.09 -0.08 -0.12 -0.04 1.69 1.36 1oqpB1 LYS 247 HD3 -0.09 -0.01 -0.07 -0.04 1.68 1.47 1oqpB1 LYS 247 HE2 -0.09 0.19 -0.00 -0.04 2.99 3.04 1oqpB1 LYS 247 HE3 -0.19 0.02 0.10 -0.04 2.99 2.87 1oqpB1 TRP 248 H -0.14 0.27 0.00 -0.55 7.97 7.55 1oqpB1 TRP 248 HA -0.11 0.04 0.48 -0.75 4.62 4.28 1oqpB1 TRP 248 HB2 -0.23 0.03 0.14 -0.04 3.23 3.13 1oqpB1 TRP 248 HB3 -0.15 0.01 0.04 -0.04 3.23 3.08 1oqpB1 TRP 248 HD1 -0.11 -0.04 -0.06 -0.04 7.22 6.98 1oqpB1 TRP 248 HE1 -0.05 -0.00 -0.02 -0.04 10.20 10.09 1oqpB1 TRP 248 HE3 -0.06 -0.00 0.04 -0.04 7.59 7.53 1oqpB1 TRP 248 HZ2 -0.03 0.00 -0.01 -0.04 7.44 7.36 1oqpB1 TRP 248 HZ3 -0.03 0.02 -0.01 -0.04 7.13 7.07 1oqpB1 TRP 248 HH2 -0.02 0.01 -0.01 -0.04 7.19 7.12 1oqpB1 HIS 249 H -0.11 0.70 -0.14 -0.55 8.41 8.32 1oqpB1 HIS 249 HA -1.14 -0.00 0.48 -0.75 4.63 3.22 1oqpB1 HIS 249 HB2 -0.06 0.14 0.14 -0.04 3.26 3.44 1oqpB1 HIS 249 HB3 -0.05 -0.05 -0.01 -0.04 3.20 3.05 1oqpB1 HIS 249 HD2 0.06 -0.03 -0.18 -0.04 6.97 6.78 1oqpB1 HIS 249 HE1 0.16 -0.01 -0.03 -0.04 7.75 7.83 1oqpB1 ARG 250 H 0.04 0.58 -0.09 -0.55 8.46 8.44 1oqpB1 ARG 250 HA 0.09 -0.13 0.32 -0.75 4.34 3.87 1oqpB1 ARG 250 HB2 0.02 0.17 0.26 -0.04 1.90 2.30 1oqpB1 ARG 250 HB3 0.03 0.07 0.13 -0.04 1.80 1.99 1oqpB1 ARG 250 HG2 0.06 0.00 -0.00 -0.04 1.67 1.69 1oqpB1 ARG 250 HG3 0.11 -0.05 0.04 -0.04 1.67 1.73 1oqpB1 ARG 250 HD2 0.00 0.03 0.02 -0.04 3.22 3.24 1oqpB1 ARG 250 HD3 -0.06 -0.02 0.01 -0.04 3.22 3.11 1oqpB1 LEU 251 H 0.02 0.62 -0.15 -0.55 8.37 8.32 1oqpB1 LEU 251 HA 0.06 0.00 0.24 -0.75 4.35 3.90 1oqpB1 LEU 251 HB2 0.14 0.06 0.11 -0.04 1.64 1.92 1oqpB1 LEU 251 HB3 0.08 -0.03 0.02 -0.04 1.64 1.67 1oqpB1 LEU 251 HG -0.09 0.13 -0.01 -0.04 1.64 1.63 1oqpB1 LEU 251 HD13 -0.02 -0.02 -0.02 -0.04 0.93 0.84 1oqpB1 LEU 251 HD23 -0.04 -0.02 -0.01 -0.04 0.89 0.78 1oqpB1 LEU 252 H 0.02 0.31 -0.20 -0.55 8.37 7.95 1oqpB1 LEU 252 HA 0.11 0.12 0.77 -0.75 4.35 4.59 1oqpB1 LEU 252 HB2 -0.00 0.06 0.17 -0.04 1.64 1.82 1oqpB1 LEU 252 HB3 0.21 -0.03 -0.01 -0.04 1.64 1.77 1oqpB1 LEU 252 HG 0.09 -0.01 -0.14 -0.04 1.64 1.54 1oqpB1 LEU 252 HD13 0.06 -0.00 0.00 -0.04 0.93 0.95 1oqpB1 LEU 252 HD23 0.08 -0.01 0.01 -0.04 0.89 0.94 1oqpB1 PHE 253 H 0.07 0.56 0.17 -0.55 8.34 8.59 1oqpB1 PHE 253 HA 0.06 0.03 0.35 -0.75 4.62 4.31 1oqpB1 PHE 253 HB2 0.07 -0.02 -0.07 -0.04 3.15 3.08 1oqpB1 PHE 253 HB3 0.02 -0.06 -0.02 -0.04 3.06 2.96 1oqpB1 PHE 253 HD2 -0.02 -0.03 -0.06 -0.04 7.28 7.13 1oqpB1 PHE 253 HE2 -0.18 -0.02 -0.01 -0.04 7.38 7.13 1oqpB1 PHE 253 HZ 0.11 -0.03 -0.01 -0.04 7.32 7.36 1oqpB1 HIS 254 H 0.25 0.43 -0.18 -0.55 8.41 8.36 1oqpB1 HIS 254 HA 0.07 -0.12 0.31 -0.75 4.63 4.14 1oqpB1 HIS 254 HB2 0.06 0.24 -0.05 -0.04 3.26 3.47 1oqpB1 HIS 254 HB3 0.06 0.03 -0.06 -0.04 3.20 3.18 1oqpB1 HIS 254 HD2 0.02 0.02 -0.06 -0.04 6.97 6.91 1oqpB1 HIS 254 HE1 0.01 -0.02 0.05 -0.04 7.75 7.75 1oqpB1 ASP 255 H 0.02 0.03 -0.15 -0.55 8.40 7.76 1oqpB1 ASP 255 HA 0.02 0.13 0.28 -0.75 4.63 4.31 1oqpB1 ASP 255 HB2 -0.01 0.01 0.04 -0.04 2.71 2.70 1oqpB1 ASP 255 HB3 0.02 -0.01 0.05 -0.04 2.70 2.71 1oqpB1 LYS 256 H -0.32 -0.01 -0.53 -0.55 8.42 7.01 1oqpB1 LYS 256 HA -0.04 0.05 0.50 -0.75 4.32 4.07 1oqpB1 LYS 256 HB2 -0.50 0.02 0.11 -0.04 1.87 1.45 1oqpB1 LYS 256 HB3 -0.04 -0.00 0.07 -0.04 1.79 1.77 1oqpB1 LYS 256 HG2 -0.09 0.02 -0.02 -0.04 1.46 1.33 1oqpB1 LYS 256 HG3 -0.23 -0.08 -0.01 -0.04 1.46 1.10 1oqpB1 LYS 256 HD2 -0.16 0.01 0.01 -0.04 1.69 1.51 1oqpB1 LYS 256 HD3 -0.05 0.01 0.00 -0.04 1.68 1.60 1oqpB1 LYS 256 HE2 -0.04 -0.00 -0.01 -0.04 2.99 2.90 1oqpB1 LYS 256 HE3 -0.05 0.00 -0.02 -0.04 2.99 2.88 1oqpB1 LYS 257 H 0.03 0.60 0.22 -0.55 8.42 8.71 1oqpB1 LYS 257 HA 0.09 0.13 0.42 -0.75 4.32 4.20 1oqpB1 LYS 257 HB2 0.05 0.04 0.05 -0.04 1.87 1.97 1oqpB1 LYS 257 HB3 0.05 -0.07 0.07 -0.04 1.79 1.80 1oqpB1 LYS 257 HG2 0.12 -0.05 0.02 -0.04 1.46 1.51 1oqpB1 LYS 257 HG3 0.17 0.32 -0.37 -0.04 1.46 1.54 1oqpB1 LYS 257 HD2 0.06 -0.11 -0.01 -0.04 1.69 1.59 1oqpB1 LYS 257 HD3 0.10 0.04 -0.05 -0.04 1.68 1.72 1oqpB1 LYS 257 HE2 0.05 -0.10 -0.01 -0.04 2.99 2.89 1oqpB1 LYS 257 HE3 0.06 -0.07 -0.02 -0.04 2.99 2.91