============================================================================= 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 -1.451 8.291 7.464 -99.200 -91.000 TYR 11 0.840 -5.639 7.738 1.274 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xgcA11 GLU 1 HA -0.00 -0.02 0.08 -0.75 4.29 3.59 1xgcA11 GLU 1 HB2 -0.00 0.05 0.05 -0.04 2.09 2.15 1xgcA11 GLU 1 HB3 -0.00 -0.01 0.01 -0.04 1.99 1.95 1xgcA11 GLU 1 HG2 -0.00 0.00 0.12 -0.04 2.34 2.42 1xgcA11 GLU 1 HG3 -0.00 0.00 0.05 -0.04 2.34 2.35 1xgcA11 CYS 2 H -0.00 0.01 -0.12 -0.55 8.50 7.83 1xgcA11 CYS 2 HA -0.01 0.11 0.46 -0.75 4.58 4.39 1xgcA11 CYS 2 HB2 -0.00 0.02 0.01 -0.04 2.97 2.96 1xgcA11 CYS 2 HB3 -0.00 0.17 -0.12 -0.04 2.97 2.97 1xgcA11 CYS 3 H -0.00 0.05 0.14 -0.55 8.50 8.13 1xgcA11 CYS 3 HA -0.01 0.23 0.81 -0.75 4.58 4.85 1xgcA11 CYS 3 HB2 -0.00 0.01 0.05 -0.04 2.97 2.99 1xgcA11 CYS 3 HB3 -0.01 0.06 0.03 -0.04 2.97 3.02 1xgcA11 ASN 4 H -0.00 0.07 0.07 -0.55 8.53 8.13 1xgcA11 ASN 4 HA 0.01 -0.15 0.85 -0.75 4.76 4.71 1xgcA11 ASN 4 HB2 0.00 0.01 -0.08 -0.04 2.88 2.77 1xgcA11 ASN 4 HB3 0.00 0.13 0.14 -0.04 2.79 3.02 1xgcA11 ASN 4 HD21 0.02 0.21 -0.27 -0.04 7.03 6.94 1xgcA11 ASN 4 HD22 0.01 0.07 -0.01 -0.04 7.74 7.76 1xgcA11 PRO 5 HA -0.00 0.28 0.71 -0.51 4.44 4.92 1xgcA11 PRO 5 HB2 -0.02 0.11 -0.09 -0.04 2.28 2.24 1xgcA11 PRO 5 HB3 -0.01 0.09 0.04 -0.04 2.02 2.09 1xgcA11 PRO 5 HG2 -0.02 0.02 -0.07 -0.04 2.03 1.91 1xgcA11 PRO 5 HG3 -0.01 0.16 -0.17 -0.04 2.03 1.97 1xgcA11 PRO 5 HD2 -0.01 0.04 -0.36 -0.04 3.68 3.31 1xgcA11 PRO 5 HD3 -0.01 -0.15 -0.49 -0.04 3.65 2.96 1xgcA11 ALA 6 H -0.01 0.05 -0.04 -0.55 8.40 7.85 1xgcA11 ALA 6 HA 0.01 0.28 0.45 -0.75 4.34 4.33 1xgcA11 ALA 6 HB3 -0.06 0.07 -0.13 -0.04 1.41 1.25 1xgcA11 CYS 7 H 0.01 0.13 -0.06 -0.55 8.50 8.03 1xgcA11 CYS 7 HA 0.01 0.27 0.44 -0.75 4.58 4.55 1xgcA11 CYS 7 HB2 0.06 -0.22 -0.14 -0.04 2.97 2.63 1xgcA11 CYS 7 HB3 0.11 0.01 0.03 -0.04 2.97 3.08 1xgcA11 GLY 8 H -0.01 -0.07 -0.21 -0.55 8.43 7.60 1xgcA11 GLY 8 HA2 -0.02 0.02 0.22 -0.51 4.01 3.72 1xgcA11 GLY 8 HA3 -0.01 0.10 0.37 -0.51 4.01 3.95 1xgcA11 ARG 9 H -0.00 0.14 -1.08 -0.55 8.46 6.96 1xgcA11 ARG 9 HA -0.02 0.15 0.65 -0.75 4.34 4.36 1xgcA11 ARG 9 HB2 0.25 -0.14 0.18 -0.04 1.90 2.15 1xgcA11 ARG 9 HB3 0.34 -0.01 0.14 -0.04 1.80 2.22 1xgcA11 ARG 9 HG2 0.07 0.04 0.02 -0.04 1.67 1.76 1xgcA11 ARG 9 HG3 0.02 0.09 -0.49 -0.04 1.67 1.25 1xgcA11 ARG 9 HD2 0.04 -0.05 0.04 -0.04 3.22 3.21 1xgcA11 ARG 9 HD3 -0.06 0.01 0.01 -0.04 3.22 3.13 1xgcA11 HIS 10 H 0.32 -0.19 0.25 -0.55 8.41 8.24 1xgcA11 HIS 10 HA 0.03 0.14 0.68 -0.75 4.63 4.72 1xgcA11 HIS 10 HB2 -0.07 -0.04 0.00 -0.04 3.26 3.11 1xgcA11 HIS 10 HB3 -0.05 0.03 0.03 -0.04 3.20 3.17 1xgcA11 HIS 10 HD2 -0.01 -0.02 0.03 -0.04 6.97 6.93 1xgcA11 HIS 10 HE1 0.03 -0.01 -0.06 -0.04 7.75 7.65 1xgcA11 TYR 11 H 0.43 -0.15 0.22 -0.55 8.29 8.23 1xgcA11 TYR 11 HA 0.04 0.10 0.31 -0.75 4.56 4.26 1xgcA11 TYR 11 HB2 0.02 -0.01 0.11 -0.04 3.06 3.14 1xgcA11 TYR 11 HB3 0.02 0.03 -0.01 -0.04 2.98 2.98 1xgcA11 TYR 11 HD2 0.04 -0.10 0.11 -0.04 7.15 7.16 1xgcA11 TYR 11 HE2 0.03 0.02 0.03 -0.04 6.85 6.89 1xgcA11 SER 12 H 0.13 0.15 -1.02 -0.55 8.46 7.17 1xgcA11 SER 12 HA 0.05 -0.25 -0.09 -0.75 4.49 3.43 1xgcA11 SER 12 HB2 0.03 0.04 0.11 -0.04 3.95 4.08 1xgcA11 SER 12 HB3 0.03 0.06 -0.00 -0.04 3.93 3.98 1xgcA11 CYS 13 H 0.09 -0.08 -0.59 -0.55 8.50 7.38 1xgcA11 CYS 13 HA 0.06 0.14 0.05 -0.75 4.58 4.08 1xgcA11 CYS 13 HB2 0.02 -0.02 -0.02 -0.04 2.97 2.90 1xgcA11 CYS 13 HB3 0.03 0.05 0.01 -0.04 2.97 3.01