============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. TYR 7 0.840 -2.232 3.434 4.565 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ftlB1 ASN 1 HA 0.00 -0.05 0.17 -0.75 4.76 4.13 3ftlB1 ASN 1 HB2 -0.00 -0.01 -0.03 -0.04 2.88 2.80 3ftlB1 ASN 1 HB3 0.00 -0.06 -0.13 -0.04 2.79 2.55 3ftlB1 ASN 1 HD21 0.00 0.01 -0.00 -0.04 7.03 7.00 3ftlB1 ASN 1 HD22 -0.00 0.01 -0.01 -0.04 7.74 7.69 3ftlB1 VAL 2 H 0.00 0.20 0.03 -0.55 8.24 7.93 3ftlB1 VAL 2 HA 0.00 0.17 0.88 -0.75 4.13 4.42 3ftlB1 VAL 2 HB 0.01 -0.01 0.12 -0.04 2.12 2.20 3ftlB1 VAL 2 HG13 0.01 -0.00 -0.09 -0.04 0.97 0.85 3ftlB1 VAL 2 HG23 0.00 0.01 -0.10 -0.04 0.95 0.82 3ftlB1 GLY 3 H 0.00 0.20 0.01 -0.55 8.43 8.09 3ftlB1 GLY 3 HA2 0.01 0.03 0.23 -0.51 4.01 3.76 3ftlB1 GLY 3 HA3 0.02 0.05 0.21 -0.51 4.01 3.78 3ftlB1 SER 4 H 0.00 0.10 -0.31 -0.55 8.46 7.71 3ftlB1 SER 4 HA 0.02 0.15 0.80 -0.75 4.49 4.72 3ftlB1 SER 4 HB2 -0.00 -0.03 0.09 -0.04 3.95 3.98 3ftlB1 SER 4 HB3 0.01 0.03 0.03 -0.04 3.93 3.96 3ftlB1 ASN 5 H 0.04 0.25 -0.02 -0.55 8.53 8.25 3ftlB1 ASN 5 HA -0.11 0.14 0.68 -0.75 4.76 4.71 3ftlB1 ASN 5 HB2 -0.02 -0.00 -0.06 -0.04 2.88 2.76 3ftlB1 ASN 5 HB3 -0.54 0.03 -0.06 -0.04 2.79 2.18 3ftlB1 ASN 5 HD21 0.05 -0.03 -0.06 -0.04 7.03 6.95 3ftlB1 ASN 5 HD22 0.12 0.08 -0.03 -0.04 7.74 7.87 3ftlB1 THR 6 H -0.23 0.21 0.14 -0.55 8.28 7.85 3ftlB1 THR 6 HA -0.02 0.18 0.89 -0.75 4.39 4.68 3ftlB1 THR 6 HB -0.02 0.04 0.03 -0.04 4.32 4.33 3ftlB1 THR 6 HG23 -0.03 0.02 -0.15 -0.04 1.22 1.01 3ftlB1 TYR 7 H 0.15 0.19 0.00 -0.55 8.29 8.08 3ftlB1 TYR 7 HA 0.00 0.25 0.67 -0.75 4.56 4.73 3ftlB1 TYR 7 HB2 0.00 0.02 0.04 -0.04 3.06 3.08 3ftlB1 TYR 7 HB3 0.00 0.03 0.03 -0.04 2.98 3.00 3ftlB1 TYR 7 HD2 0.00 0.02 -0.10 -0.04 7.15 7.03 3ftlB1 TYR 7 HE2 0.00 0.02 -0.09 -0.04 6.85 6.75