============================================================================= 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 10 0.900 -0.416 7.605 1.484 -99.200 -91.000 TYR 11 0.840 -8.677 2.988 4.583 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xgcA1 GLU 1 HA -0.01 0.03 0.14 -0.75 4.29 3.71 1xgcA1 GLU 1 HB2 -0.00 0.03 0.02 -0.04 2.09 2.09 1xgcA1 GLU 1 HB3 -0.01 0.06 0.03 -0.04 1.99 2.03 1xgcA1 GLU 1 HG2 -0.00 -0.00 -0.28 -0.04 2.34 2.02 1xgcA1 GLU 1 HG3 -0.00 0.06 -0.05 -0.04 2.34 2.31 1xgcA1 CYS 2 H 0.00 -0.04 -0.07 -0.55 8.50 7.84 1xgcA1 CYS 2 HA 0.00 0.16 0.57 -0.75 4.58 4.56 1xgcA1 CYS 2 HB2 0.00 0.04 0.01 -0.04 2.97 2.98 1xgcA1 CYS 2 HB3 0.00 0.11 -0.15 -0.04 2.97 2.90 1xgcA1 CYS 3 H 0.00 -0.02 0.17 -0.55 8.50 8.10 1xgcA1 CYS 3 HA 0.02 0.26 0.80 -0.75 4.58 4.90 1xgcA1 CYS 3 HB2 0.01 -0.01 0.07 -0.04 2.97 3.00 1xgcA1 CYS 3 HB3 0.01 0.07 0.04 -0.04 2.97 3.05 1xgcA1 ASN 4 H 0.00 0.02 0.10 -0.55 8.53 8.10 1xgcA1 ASN 4 HA 0.00 -0.19 0.89 -0.75 4.76 4.71 1xgcA1 ASN 4 HB2 0.00 -0.01 -0.02 -0.04 2.88 2.81 1xgcA1 ASN 4 HB3 -0.01 0.13 0.19 -0.04 2.79 3.06 1xgcA1 ASN 4 HD21 -0.03 0.14 -0.10 -0.04 7.03 7.00 1xgcA1 ASN 4 HD22 -0.01 0.05 0.01 -0.04 7.74 7.75 1xgcA1 PRO 5 HA -0.02 0.27 0.71 -0.51 4.44 4.89 1xgcA1 PRO 5 HB2 -0.01 0.06 -0.06 -0.04 2.28 2.22 1xgcA1 PRO 5 HB3 -0.01 0.15 0.04 -0.04 2.02 2.16 1xgcA1 PRO 5 HG2 0.01 -0.10 -0.05 -0.04 2.03 1.84 1xgcA1 PRO 5 HG3 0.00 0.19 -0.18 -0.04 2.03 2.00 1xgcA1 PRO 5 HD2 0.02 -0.05 -0.41 -0.04 3.68 3.20 1xgcA1 PRO 5 HD3 0.01 -0.06 -0.51 -0.04 3.65 3.05 1xgcA1 ALA 6 H -0.00 0.01 -0.04 -0.55 8.40 7.82 1xgcA1 ALA 6 HA -0.07 0.36 0.46 -0.75 4.34 4.34 1xgcA1 ALA 6 HB3 -0.02 0.05 0.01 -0.04 1.41 1.41 1xgcA1 CYS 7 H -0.00 0.16 0.03 -0.55 8.50 8.14 1xgcA1 CYS 7 HA 0.04 0.13 0.44 -0.75 4.58 4.44 1xgcA1 CYS 7 HB2 0.08 -0.25 -0.08 -0.04 2.97 2.68 1xgcA1 CYS 7 HB3 0.16 0.04 -0.06 -0.04 2.97 3.07 1xgcA1 GLY 8 H 0.05 -0.21 -0.30 -0.55 8.43 7.42 1xgcA1 GLY 8 HA2 0.05 -0.00 0.18 -0.51 4.01 3.73 1xgcA1 GLY 8 HA3 0.13 0.14 0.47 -0.51 4.01 4.24 1xgcA1 ARG 9 H 0.04 -0.29 -0.34 -0.55 8.46 7.31 1xgcA1 ARG 9 HA -0.04 -0.07 0.29 -0.75 4.34 3.77 1xgcA1 ARG 9 HB2 -0.05 -0.08 -0.10 -0.04 1.90 1.63 1xgcA1 ARG 9 HB3 -0.12 0.21 -0.02 -0.04 1.80 1.83 1xgcA1 ARG 9 HG2 -0.08 -0.02 -0.01 -0.04 1.67 1.52 1xgcA1 ARG 9 HG3 -0.17 0.05 -0.02 -0.04 1.67 1.49 1xgcA1 ARG 9 HD2 -0.05 -0.01 -0.07 -0.04 3.22 3.05 1xgcA1 ARG 9 HD3 -0.04 -0.03 -0.04 -0.04 3.22 3.07 1xgcA1 HIS 10 H 0.06 0.20 0.03 -0.55 8.41 8.16 1xgcA1 HIS 10 HA 0.05 0.08 0.50 -0.75 4.63 4.50 1xgcA1 HIS 10 HB2 0.06 -0.09 -0.09 -0.04 3.26 3.11 1xgcA1 HIS 10 HB3 0.06 -0.06 -0.05 -0.04 3.20 3.10 1xgcA1 HIS 10 HD2 0.02 -0.10 0.06 -0.04 6.97 6.90 1xgcA1 HIS 10 HE1 0.01 -0.06 0.06 -0.04 7.75 7.72 1xgcA1 TYR 11 H 0.19 0.31 -0.15 -0.55 8.29 8.09 1xgcA1 TYR 11 HA 0.03 0.14 0.49 -0.75 4.56 4.46 1xgcA1 TYR 11 HB2 0.04 0.18 -0.10 -0.04 3.06 3.14 1xgcA1 TYR 11 HB3 0.04 -0.12 -0.08 -0.04 2.98 2.78 1xgcA1 TYR 11 HD2 0.02 -0.02 -0.03 -0.04 7.15 7.07 1xgcA1 TYR 11 HE2 0.01 0.02 -0.01 -0.04 6.85 6.82 1xgcA1 SER 12 H 0.15 0.18 -0.18 -0.55 8.46 8.06 1xgcA1 SER 12 HA -0.09 -0.33 0.24 -0.75 4.49 3.56 1xgcA1 SER 12 HB2 -0.22 0.05 0.01 -0.04 3.95 3.74 1xgcA1 SER 12 HB3 -0.32 0.26 0.27 -0.04 3.93 4.10 1xgcA1 CYS 13 H 0.01 -0.05 0.07 -0.55 8.50 7.99 1xgcA1 CYS 13 HA 0.06 0.28 0.65 -0.75 4.58 4.82 1xgcA1 CYS 13 HB2 0.03 0.00 0.09 -0.04 2.97 3.05 1xgcA1 CYS 13 HB3 0.03 0.08 0.06 -0.04 2.97 3.10