============================================================================= 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. TRP 9 1.040 30.271 30.708 14.265 -99.200 -91.000 TRP6 9 1.020 30.210 32.952 13.559 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xocB1 VAL 1 HA 0.01 -0.09 0.21 -0.75 4.13 3.50 1xocB1 VAL 1 HB 0.02 0.05 -0.10 -0.04 2.12 2.04 1xocB1 VAL 1 HG13 0.01 -0.01 0.03 -0.04 0.97 0.95 1xocB1 VAL 1 HG23 0.02 -0.01 -0.01 -0.04 0.95 0.90 1xocB1 ASP 2 H 0.01 0.02 0.08 -0.55 8.40 7.97 1xocB1 ASP 2 HA 0.01 0.15 0.20 -0.75 4.63 4.23 1xocB1 ASP 2 HB2 0.01 -0.09 0.16 -0.04 2.71 2.75 1xocB1 ASP 2 HB3 0.01 -0.00 0.03 -0.04 2.70 2.70 1xocB1 SER 3 H 0.01 0.05 0.15 -0.55 8.46 8.13 1xocB1 SER 3 HA 0.03 0.11 0.49 -0.75 4.49 4.36 1xocB1 SER 3 HB2 0.02 -0.04 0.08 -0.04 3.95 3.97 1xocB1 SER 3 HB3 0.02 0.02 0.01 -0.04 3.93 3.94 1xocB1 LYS 4 H 0.04 0.26 0.20 -0.55 8.42 8.37 1xocB1 LYS 4 HA 0.02 0.09 0.76 -0.75 4.32 4.44 1xocB1 LYS 4 HB2 0.04 -0.01 -0.00 -0.04 1.87 1.85 1xocB1 LYS 4 HB3 0.02 0.11 -0.07 -0.04 1.79 1.82 1xocB1 LYS 4 HG2 0.02 -0.03 -0.05 -0.04 1.46 1.35 1xocB1 LYS 4 HG3 0.02 0.00 0.02 -0.04 1.46 1.46 1xocB1 LYS 4 HD2 0.02 -0.05 -0.25 -0.04 1.69 1.36 1xocB1 LYS 4 HD3 0.02 -0.08 -0.96 -0.04 1.68 0.63 1xocB1 LYS 4 HE2 0.02 0.00 -0.07 -0.04 2.99 2.90 1xocB1 LYS 4 HE3 0.02 0.00 -0.09 -0.04 2.99 2.88 1xocB1 ASN 5 H 0.02 0.11 0.11 -0.55 8.53 8.22 1xocB1 ASN 5 HA 0.04 0.05 0.53 -0.75 4.76 4.62 1xocB1 ASN 5 HB2 0.01 -0.02 0.10 -0.04 2.88 2.92 1xocB1 ASN 5 HB3 0.01 0.06 -0.02 -0.04 2.79 2.79 1xocB1 ASN 5 HD21 0.01 0.01 0.02 -0.04 7.03 7.02 1xocB1 ASN 5 HD22 0.00 -0.00 0.03 -0.04 7.74 7.73 1xocB1 THR 6 H 0.05 0.20 0.21 -0.55 8.28 8.19 1xocB1 THR 6 HA -0.04 0.13 0.97 -0.75 4.39 4.70 1xocB1 THR 6 HB 0.15 0.08 -0.06 -0.04 4.32 4.44 1xocB1 THR 6 HG23 0.31 0.03 0.06 -0.04 1.22 1.58 1xocB1 SER 7 H -0.16 0.11 0.16 -0.55 8.46 8.02 1xocB1 SER 7 HA -0.08 0.12 0.42 -0.75 4.49 4.20 1xocB1 SER 7 HB2 -0.10 0.01 0.03 -0.04 3.95 3.84 1xocB1 SER 7 HB3 -0.08 0.01 0.05 -0.04 3.93 3.87 1xocB1 SER 8 H -0.52 -0.03 -0.04 -0.55 8.46 7.31 1xocB1 SER 8 HA -0.31 0.13 0.48 -0.75 4.49 4.02 1xocB1 SER 8 HB2 -0.82 -0.04 0.05 -0.04 3.95 3.10 1xocB1 SER 8 HB3 -0.50 -0.01 0.03 -0.04 3.93 3.41 1xocB1 TRP 9 H -0.22 0.04 0.06 -0.55 7.97 7.30 1xocB1 TRP 9 HA 0.00 0.03 0.19 -0.75 4.62 4.09 1xocB1 TRP 9 HB2 0.00 0.19 0.28 -0.04 3.23 3.67 1xocB1 TRP 9 HB3 0.00 -0.01 0.08 -0.04 3.23 3.25 1xocB1 TRP 9 HD1 0.00 0.00 -0.03 -0.04 7.22 7.15 1xocB1 TRP 9 HE1 0.00 0.01 -0.05 -0.04 10.20 10.11 1xocB1 TRP 9 HE3 0.00 0.10 0.00 -0.04 7.59 7.65 1xocB1 TRP 9 HZ2 0.00 0.00 -0.04 -0.04 7.44 7.36 1xocB1 TRP 9 HZ3 0.00 0.00 -0.02 -0.04 7.13 7.08 1xocB1 TRP 9 HH2 0.00 0.01 -0.02 -0.04 7.19 7.14