============================================================================= 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 -3.073 9.246 6.247 -99.200 -91.000 TYR 11 0.840 -5.557 3.436 -1.682 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xgcA2 GLU 1 HA 0.00 0.04 0.16 -0.75 4.29 3.74 1xgcA2 GLU 1 HB2 0.00 0.19 -0.11 -0.04 2.09 2.13 1xgcA2 GLU 1 HB3 0.01 -0.41 -0.41 -0.04 1.99 1.13 1xgcA2 GLU 1 HG2 0.00 -0.02 -0.28 -0.04 2.34 2.00 1xgcA2 GLU 1 HG3 0.00 0.09 -0.06 -0.04 2.34 2.33 1xgcA2 CYS 2 H 0.01 -0.03 -0.14 -0.55 8.50 7.78 1xgcA2 CYS 2 HA 0.01 0.12 0.37 -0.75 4.58 4.33 1xgcA2 CYS 2 HB2 0.01 0.04 0.02 -0.04 2.97 3.00 1xgcA2 CYS 2 HB3 0.01 0.22 -0.02 -0.04 2.97 3.14 1xgcA2 CYS 3 H 0.01 0.02 0.07 -0.55 8.50 8.06 1xgcA2 CYS 3 HA 0.04 0.13 0.82 -0.75 4.58 4.81 1xgcA2 CYS 3 HB2 0.01 0.00 0.06 -0.04 2.97 3.01 1xgcA2 CYS 3 HB3 0.03 0.06 -0.01 -0.04 2.97 3.00 1xgcA2 ASN 4 H 0.01 0.11 0.04 -0.55 8.53 8.15 1xgcA2 ASN 4 HA 0.02 -0.19 0.85 -0.75 4.76 4.68 1xgcA2 ASN 4 HB2 0.01 0.05 -0.03 -0.04 2.88 2.86 1xgcA2 ASN 4 HB3 0.00 0.11 0.17 -0.04 2.79 3.03 1xgcA2 ASN 4 HD21 0.01 0.05 -0.07 -0.04 7.03 6.97 1xgcA2 ASN 4 HD22 0.01 0.09 -0.02 -0.04 7.74 7.78 1xgcA2 PRO 5 HA 0.00 0.24 0.73 -0.51 4.44 4.90 1xgcA2 PRO 5 HB2 -0.00 0.06 -0.06 -0.04 2.28 2.23 1xgcA2 PRO 5 HB3 -0.00 0.31 0.06 -0.04 2.02 2.35 1xgcA2 PRO 5 HG2 -0.01 0.05 -0.08 -0.04 2.03 1.95 1xgcA2 PRO 5 HG3 -0.00 0.17 -0.15 -0.04 2.03 2.01 1xgcA2 PRO 5 HD2 0.01 0.13 -0.30 -0.04 3.68 3.48 1xgcA2 PRO 5 HD3 0.01 -0.20 -0.59 -0.04 3.65 2.83 1xgcA2 ALA 6 H 0.00 0.15 0.02 -0.55 8.40 8.02 1xgcA2 ALA 6 HA 0.01 0.08 0.40 -0.75 4.34 4.08 1xgcA2 ALA 6 HB3 -0.00 0.07 0.02 -0.04 1.41 1.45 1xgcA2 CYS 7 H 0.02 -0.00 0.23 -0.55 8.50 8.20 1xgcA2 CYS 7 HA 0.05 0.08 0.50 -0.75 4.58 4.46 1xgcA2 CYS 7 HB2 -0.08 0.20 -0.04 -0.04 2.97 3.00 1xgcA2 CYS 7 HB3 -0.02 0.01 -0.04 -0.04 2.97 2.89 1xgcA2 GLY 8 H 0.04 -0.09 0.28 -0.55 8.43 8.11 1xgcA2 GLY 8 HA2 0.05 0.13 0.77 -0.51 4.01 4.46 1xgcA2 GLY 8 HA3 0.02 -0.01 0.04 -0.51 4.01 3.55 1xgcA2 ARG 9 H 0.04 -0.09 0.06 -0.55 8.46 7.92 1xgcA2 ARG 9 HA -0.09 0.15 0.40 -0.75 4.34 4.04 1xgcA2 ARG 9 HB2 0.03 -0.03 0.08 -0.04 1.90 1.94 1xgcA2 ARG 9 HB3 0.16 -0.02 -0.02 -0.04 1.80 1.88 1xgcA2 ARG 9 HG2 0.10 0.02 -0.01 -0.04 1.67 1.73 1xgcA2 ARG 9 HG3 -0.20 0.05 -0.01 -0.04 1.67 1.46 1xgcA2 ARG 9 HD2 -0.02 0.02 0.02 -0.04 3.22 3.20 1xgcA2 ARG 9 HD3 -0.09 0.04 0.08 -0.04 3.22 3.20 1xgcA2 HIS 10 H 0.11 -0.18 -0.50 -0.55 8.41 7.30 1xgcA2 HIS 10 HA 0.02 0.24 0.60 -0.75 4.63 4.74 1xgcA2 HIS 10 HB2 0.06 -0.15 0.01 -0.04 3.26 3.14 1xgcA2 HIS 10 HB3 0.04 0.08 -0.06 -0.04 3.20 3.21 1xgcA2 HIS 10 HD2 0.01 -0.00 0.01 -0.04 6.97 6.94 1xgcA2 HIS 10 HE1 0.01 -0.03 -0.07 -0.04 7.75 7.63 1xgcA2 TYR 11 H 0.27 0.04 0.00 -0.55 8.29 8.05 1xgcA2 TYR 11 HA 0.04 0.07 0.32 -0.75 4.56 4.24 1xgcA2 TYR 11 HB2 0.04 -0.04 0.12 -0.04 3.06 3.14 1xgcA2 TYR 11 HB3 0.03 0.03 0.07 -0.04 2.98 3.06 1xgcA2 TYR 11 HD2 0.02 -0.00 -0.31 -0.04 7.15 6.81 1xgcA2 TYR 11 HE2 0.01 0.01 -0.04 -0.04 6.85 6.79 1xgcA2 SER 12 H 0.18 -0.22 -0.52 -0.55 8.46 7.36 1xgcA2 SER 12 HA 0.08 -0.12 0.43 -0.75 4.49 4.11 1xgcA2 SER 12 HB2 -0.02 0.20 0.10 -0.04 3.95 4.18 1xgcA2 SER 12 HB3 0.01 -0.09 0.10 -0.04 3.93 3.91 1xgcA2 CYS 13 H 0.14 0.41 0.14 -0.55 8.50 8.65 1xgcA2 CYS 13 HA 0.23 0.12 0.32 -0.75 4.58 4.50 1xgcA2 CYS 13 HB2 0.06 0.04 0.14 -0.04 2.97 3.16 1xgcA2 CYS 13 HB3 0.05 0.12 0.14 -0.04 2.97 3.24