============================================================================= 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 12.845 0.329 9.569 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ftlA1 ASN 1 HA 0.00 -0.05 0.17 -0.75 4.76 4.12 3ftlA1 ASN 1 HB2 -0.00 -0.01 -0.03 -0.04 2.88 2.80 3ftlA1 ASN 1 HB3 -0.00 -0.08 -0.15 -0.04 2.79 2.52 3ftlA1 ASN 1 HD21 -0.00 0.01 0.00 -0.04 7.03 7.00 3ftlA1 ASN 1 HD22 -0.00 0.01 -0.01 -0.04 7.74 7.69 3ftlA1 VAL 2 H 0.00 0.21 0.04 -0.55 8.24 7.94 3ftlA1 VAL 2 HA 0.00 0.17 0.85 -0.75 4.13 4.39 3ftlA1 VAL 2 HB 0.00 -0.01 0.13 -0.04 2.12 2.20 3ftlA1 VAL 2 HG13 0.00 -0.00 -0.05 -0.04 0.97 0.88 3ftlA1 VAL 2 HG23 0.00 0.01 -0.12 -0.04 0.95 0.81 3ftlA1 GLY 3 H -0.00 0.20 -0.01 -0.55 8.43 8.07 3ftlA1 GLY 3 HA2 0.00 0.02 0.22 -0.51 4.01 3.75 3ftlA1 GLY 3 HA3 0.01 0.06 0.14 -0.51 4.01 3.71 3ftlA1 SER 4 H -0.00 0.10 -0.31 -0.55 8.46 7.70 3ftlA1 SER 4 HA 0.02 0.15 0.81 -0.75 4.49 4.72 3ftlA1 SER 4 HB2 -0.00 -0.03 0.10 -0.04 3.95 3.98 3ftlA1 SER 4 HB3 0.00 0.03 0.06 -0.04 3.93 3.99 3ftlA1 ASN 5 H 0.03 0.27 -0.12 -0.55 8.53 8.16 3ftlA1 ASN 5 HA -0.13 0.10 0.47 -0.75 4.76 4.45 3ftlA1 ASN 5 HB2 0.01 0.01 -0.03 -0.04 2.88 2.83 3ftlA1 ASN 5 HB3 -0.58 0.00 -0.05 -0.04 2.79 2.12 3ftlA1 ASN 5 HD21 0.04 -0.03 -0.02 -0.04 7.03 6.98 3ftlA1 ASN 5 HD22 0.10 0.08 0.01 -0.04 7.74 7.89 3ftlA1 THR 6 H -0.29 0.24 0.13 -0.55 8.28 7.81 3ftlA1 THR 6 HA -0.02 0.12 0.77 -0.75 4.39 4.51 3ftlA1 THR 6 HB -0.04 0.07 -0.11 -0.04 4.32 4.20 3ftlA1 THR 6 HG23 -0.07 -0.00 0.03 -0.04 1.22 1.13 3ftlA1 TYR 7 H 0.14 0.15 0.01 -0.55 8.29 8.04 3ftlA1 TYR 7 HA 0.00 0.22 0.40 -0.75 4.56 4.43 3ftlA1 TYR 7 HB2 0.00 0.02 0.04 -0.04 3.06 3.08 3ftlA1 TYR 7 HB3 0.00 0.03 0.02 -0.04 2.98 3.00 3ftlA1 TYR 7 HD2 0.00 0.03 -0.10 -0.04 7.15 7.04 3ftlA1 TYR 7 HE2 0.00 0.03 -0.10 -0.04 6.85 6.75