============================================================================= 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 -1.617 7.426 1.820 -99.200 -91.000 TYR 11 0.840 -8.983 1.285 4.659 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xgcA8 GLU 1 HA -0.01 -0.18 0.15 -0.75 4.29 3.50 1xgcA8 GLU 1 HB2 -0.00 0.03 0.04 -0.04 2.09 2.11 1xgcA8 GLU 1 HB3 -0.00 0.01 0.02 -0.04 1.99 1.98 1xgcA8 GLU 1 HG2 -0.00 0.18 -0.22 -0.04 2.34 2.25 1xgcA8 GLU 1 HG3 -0.00 0.03 -0.05 -0.04 2.34 2.27 1xgcA8 CYS 2 H -0.01 -0.33 -0.01 -0.55 8.50 7.60 1xgcA8 CYS 2 HA -0.01 0.18 0.55 -0.75 4.58 4.54 1xgcA8 CYS 2 HB2 -0.01 0.04 -0.00 -0.04 2.97 2.96 1xgcA8 CYS 2 HB3 -0.01 0.16 -0.14 -0.04 2.97 2.93 1xgcA8 CYS 3 H -0.02 0.09 0.16 -0.55 8.50 8.17 1xgcA8 CYS 3 HA -0.02 0.31 0.63 -0.75 4.58 4.74 1xgcA8 CYS 3 HB2 -0.06 0.05 0.00 -0.04 2.97 2.92 1xgcA8 CYS 3 HB3 -0.06 0.08 -0.16 -0.04 2.97 2.79 1xgcA8 ASN 4 H -0.01 -0.19 -0.01 -0.55 8.53 7.77 1xgcA8 ASN 4 HA 0.01 -0.11 0.80 -0.75 4.76 4.70 1xgcA8 ASN 4 HB2 -0.02 0.06 -0.07 -0.04 2.88 2.82 1xgcA8 ASN 4 HB3 -0.01 0.10 0.17 -0.04 2.79 3.01 1xgcA8 ASN 4 HD21 0.01 0.03 -0.04 -0.04 7.03 7.00 1xgcA8 ASN 4 HD22 0.01 0.08 0.08 -0.04 7.74 7.87 1xgcA8 PRO 5 HA 0.00 0.22 0.67 -0.51 4.44 4.83 1xgcA8 PRO 5 HB2 -0.00 0.10 -0.07 -0.04 2.28 2.27 1xgcA8 PRO 5 HB3 -0.00 0.12 -0.01 -0.04 2.02 2.09 1xgcA8 PRO 5 HG2 -0.01 -0.02 -0.05 -0.04 2.03 1.91 1xgcA8 PRO 5 HG3 -0.01 0.27 -0.11 -0.04 2.03 2.14 1xgcA8 PRO 5 HD2 -0.01 -0.02 -0.33 -0.04 3.68 3.28 1xgcA8 PRO 5 HD3 -0.01 0.12 -0.63 -0.04 3.65 3.09 1xgcA8 ALA 6 H -0.00 0.09 0.01 -0.55 8.40 7.95 1xgcA8 ALA 6 HA 0.04 0.09 0.34 -0.75 4.34 4.06 1xgcA8 ALA 6 HB3 0.02 0.07 0.01 -0.04 1.41 1.47 1xgcA8 CYS 7 H 0.02 0.01 0.14 -0.55 8.50 8.13 1xgcA8 CYS 7 HA -0.25 0.18 0.50 -0.75 4.58 4.26 1xgcA8 CYS 7 HB2 -0.13 0.19 -0.23 -0.04 2.97 2.76 1xgcA8 CYS 7 HB3 -0.06 -0.07 0.03 -0.04 2.97 2.83 1xgcA8 GLY 8 H 0.09 -0.02 0.20 -0.55 8.43 8.15 1xgcA8 GLY 8 HA2 0.02 0.11 0.70 -0.51 4.01 4.33 1xgcA8 GLY 8 HA3 0.02 0.05 0.33 -0.51 4.01 3.90 1xgcA8 ARG 9 H 0.14 -0.06 0.03 -0.55 8.46 8.02 1xgcA8 ARG 9 HA 0.02 0.16 0.32 -0.75 4.34 4.08 1xgcA8 ARG 9 HB2 0.02 -0.00 0.05 -0.04 1.90 1.93 1xgcA8 ARG 9 HB3 -0.02 -0.03 -0.04 -0.04 1.80 1.67 1xgcA8 ARG 9 HG2 -0.10 0.05 -0.13 -0.04 1.67 1.45 1xgcA8 ARG 9 HG3 -0.03 0.03 0.03 -0.04 1.67 1.66 1xgcA8 ARG 9 HD2 -0.08 -0.01 -0.06 -0.04 3.22 3.03 1xgcA8 ARG 9 HD3 -0.05 0.02 -0.03 -0.04 3.22 3.12 1xgcA8 HIS 10 H 0.40 -0.17 -0.68 -0.55 8.41 7.42 1xgcA8 HIS 10 HA 0.05 0.11 0.37 -0.75 4.63 4.40 1xgcA8 HIS 10 HB2 0.06 0.01 -0.09 -0.04 3.26 3.21 1xgcA8 HIS 10 HB3 0.05 0.05 -0.04 -0.04 3.20 3.22 1xgcA8 HIS 10 HD2 0.02 0.04 -0.01 -0.04 6.97 6.97 1xgcA8 HIS 10 HE1 0.01 0.05 -0.10 -0.04 7.75 7.67 1xgcA8 TYR 11 H 0.20 -0.07 -0.47 -0.55 8.29 7.40 1xgcA8 TYR 11 HA 0.03 0.12 0.39 -0.75 4.56 4.35 1xgcA8 TYR 11 HB2 0.04 0.18 -0.08 -0.04 3.06 3.16 1xgcA8 TYR 11 HB3 0.04 -0.16 -0.06 -0.04 2.98 2.76 1xgcA8 TYR 11 HD2 0.02 0.01 -0.01 -0.04 7.15 7.13 1xgcA8 TYR 11 HE2 0.01 -0.01 -0.02 -0.04 6.85 6.79 1xgcA8 SER 12 H 0.12 0.12 0.03 -0.55 8.46 8.18 1xgcA8 SER 12 HA -0.08 0.01 0.48 -0.75 4.49 4.14 1xgcA8 SER 12 HB2 -0.20 -0.06 0.14 -0.04 3.95 3.79 1xgcA8 SER 12 HB3 -0.36 0.22 0.23 -0.04 3.93 3.97 1xgcA8 CYS 13 H 0.00 0.42 0.15 -0.55 8.50 8.52 1xgcA8 CYS 13 HA 0.02 0.22 0.72 -0.75 4.58 4.78 1xgcA8 CYS 13 HB2 0.04 0.04 0.03 -0.04 2.97 3.04 1xgcA8 CYS 13 HB3 0.01 0.15 0.17 -0.04 2.97 3.26