============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 2 0.900 52.151 29.602 -14.140 -99.200 -91.000 PHE 3 1.000 47.710 36.068 -11.409 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3bqoB1 SER 256 HA -0.00 -0.07 0.19 -0.75 4.49 3.84 3bqoB1 SER 256 HB2 0.02 0.01 0.07 -0.04 3.95 4.00 3bqoB1 SER 256 HB3 0.03 0.05 -0.03 -0.04 3.93 3.94 3bqoB1 HIS 257 H 0.12 0.04 0.07 -0.55 8.41 8.10 3bqoB1 HIS 257 HA -0.13 -0.04 0.40 -0.75 4.63 4.11 3bqoB1 HIS 257 HB2 -0.03 0.03 0.14 -0.04 3.26 3.36 3bqoB1 HIS 257 HB3 -0.02 0.03 0.08 -0.04 3.20 3.24 3bqoB1 HIS 257 HD2 0.02 -0.05 -0.01 -0.04 6.97 6.88 3bqoB1 HIS 257 HE1 0.02 0.02 -0.06 -0.04 7.75 7.69 3bqoB1 PHE 258 H 0.04 0.11 0.06 -0.55 8.34 7.99 3bqoB1 PHE 258 HA -0.10 0.19 0.55 -0.75 4.62 4.50 3bqoB1 PHE 258 HB2 -0.03 -0.05 0.18 -0.04 3.15 3.21 3bqoB1 PHE 258 HB3 -0.06 0.01 0.19 -0.04 3.06 3.16 3bqoB1 PHE 258 HD2 -0.02 0.03 0.02 -0.04 7.28 7.28 3bqoB1 PHE 258 HE2 -0.00 0.00 -0.01 -0.04 7.38 7.33 3bqoB1 PHE 258 HZ -0.00 -0.01 -0.01 -0.04 7.32 7.26 3bqoB1 ASN 259 H -0.26 0.55 -0.24 -0.55 8.53 8.03 3bqoB1 ASN 259 HA -0.33 -0.03 0.44 -0.75 4.76 4.09 3bqoB1 ASN 259 HB2 -0.08 0.19 -0.05 -0.04 2.88 2.90 3bqoB1 ASN 259 HB3 -0.38 -0.09 -0.05 -0.04 2.79 2.22 3bqoB1 ASN 259 HD21 -0.00 -0.10 -0.12 -0.04 7.03 6.76 3bqoB1 ASN 259 HD22 -0.01 0.52 -0.21 -0.04 7.74 8.01 3bqoB1 LEU 260 H -0.05 -0.01 0.22 -0.55 8.37 7.99 3bqoB1 LEU 260 HA -0.02 0.17 0.77 -0.75 4.35 4.51 3bqoB1 LEU 260 HB2 -0.01 -0.07 0.15 -0.04 1.64 1.67 3bqoB1 LEU 260 HB3 -0.01 -0.01 0.03 -0.04 1.64 1.60 3bqoB1 LEU 260 HG -0.03 0.04 0.01 -0.04 1.64 1.62 3bqoB1 LEU 260 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.86 3bqoB1 LEU 260 HD23 -0.04 0.02 -0.08 -0.04 0.89 0.75 3bqoB1 ALA 261 H -0.00 -0.08 0.13 -0.55 8.40 7.91 3bqoB1 ALA 261 HA 0.00 0.14 0.61 -0.75 4.34 4.35 3bqoB1 ALA 261 HB3 0.02 -0.00 0.08 -0.04 1.41 1.47 3bqoB1 PRO 262 HA 0.01 0.06 0.38 -0.51 4.44 4.39 3bqoB1 PRO 262 HB2 0.02 0.01 0.01 -0.04 2.28 2.27 3bqoB1 PRO 262 HB3 0.01 0.07 0.15 -0.04 2.02 2.21 3bqoB1 PRO 262 HG2 0.01 0.02 0.08 -0.04 2.03 2.10 3bqoB1 PRO 262 HG3 0.01 0.06 0.08 -0.04 2.03 2.14 3bqoB1 PRO 262 HD2 0.01 0.08 0.17 -0.04 3.68 3.89 3bqoB1 PRO 262 HD3 0.01 0.14 0.22 -0.04 3.65 3.98 3bqoB1 LEU 263 H 0.03 0.12 0.15 -0.55 8.37 8.13 3bqoB1 LEU 263 HA 0.06 0.13 0.57 -0.75 4.35 4.36 3bqoB1 LEU 263 HB2 0.03 -0.02 0.03 -0.04 1.64 1.64 3bqoB1 LEU 263 HB3 0.05 -0.01 0.07 -0.04 1.64 1.70 3bqoB1 LEU 263 HG 0.04 0.01 0.02 -0.04 1.64 1.66 3bqoB1 LEU 263 HD13 0.04 0.01 -0.01 -0.04 0.93 0.92 3bqoB1 LEU 263 HD23 0.14 0.02 -0.04 -0.04 0.89 0.97 3bqoB1 GLY 264 H 0.02 0.14 -0.04 -0.55 8.43 8.00 3bqoB1 GLY 264 HA2 0.01 0.07 0.21 -0.51 4.01 3.80 3bqoB1 GLY 264 HA3 0.01 0.10 0.43 -0.51 4.01 4.04 3bqoB1 ARG 265 H 0.01 0.16 0.13 -0.55 8.46 8.20 3bqoB1 ARG 265 HA 0.01 0.14 0.80 -0.75 4.34 4.53 3bqoB1 ARG 265 HB2 0.01 -0.01 0.06 -0.04 1.90 1.92 3bqoB1 ARG 265 HB3 0.01 0.06 0.02 -0.04 1.80 1.84 3bqoB1 ARG 265 HG2 0.01 -0.04 -0.04 -0.04 1.67 1.55 3bqoB1 ARG 265 HG3 0.01 0.02 -0.00 -0.04 1.67 1.65 3bqoB1 ARG 265 HD2 0.01 0.01 -0.03 -0.04 3.22 3.16 3bqoB1 ARG 265 HD3 0.01 0.01 0.03 -0.04 3.22 3.23 3bqoB1 ARG 266 H 0.01 0.15 0.16 -0.55 8.46 8.23 3bqoB1 ARG 266 HA 0.01 0.16 0.77 -0.75 4.34 4.53 3bqoB1 ARG 266 HB2 0.01 0.01 -0.01 -0.04 1.90 1.87 3bqoB1 ARG 266 HB3 0.00 -0.01 -0.02 -0.04 1.80 1.73 3bqoB1 ARG 266 HG2 0.00 0.08 -0.11 -0.04 1.67 1.61 3bqoB1 ARG 266 HG3 0.01 0.01 0.01 -0.04 1.67 1.65 3bqoB1 ARG 266 HD2 0.00 0.02 -0.04 -0.04 3.22 3.17 3bqoB1 ARG 266 HD3 0.01 -0.01 -0.04 -0.04 3.22 3.14 3bqoB1 ARG 267 H 0.00 0.17 0.10 -0.55 8.46 8.19 3bqoB1 ARG 267 HA 0.00 0.04 0.53 -0.75 4.34 4.16 3bqoB1 ARG 267 HB2 0.00 0.00 0.20 -0.04 1.90 2.07 3bqoB1 ARG 267 HB3 0.00 0.04 0.02 -0.04 1.80 1.82 3bqoB1 ARG 267 HG2 0.00 0.00 -0.00 -0.04 1.67 1.63 3bqoB1 ARG 267 HG3 0.00 0.01 0.03 -0.04 1.67 1.67 3bqoB1 ARG 267 HD2 0.00 0.01 0.00 -0.04 3.22 3.19 3bqoB1 ARG 267 HD3 0.00 0.01 0.00 -0.04 3.22 3.19 3bqoB1 VAL 268 H 0.00 0.17 0.13 -0.55 8.24 7.99 3bqoB1 VAL 268 HA 0.00 0.26 0.75 -0.75 4.13 4.39 3bqoB1 VAL 268 HB 0.00 0.02 -0.12 -0.04 2.12 1.98 3bqoB1 VAL 268 HG13 0.00 0.02 0.07 -0.04 0.97 1.02 3bqoB1 VAL 268 HG23 0.00 0.00 0.03 -0.04 0.95 0.94