============================================================================= 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 -2.415 2.662 -1.937 -99.200 -91.000 TYR 11 0.840 2.852 -0.246 4.996 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xgaA4 GLU 1 HA -0.09 -0.04 0.18 -0.75 4.29 3.59 1xgaA4 GLU 1 HB2 -0.13 0.12 0.17 -0.04 2.09 2.21 1xgaA4 GLU 1 HB3 -0.08 -0.06 0.10 -0.04 1.99 1.92 1xgaA4 GLU 1 HG2 -0.07 -0.08 -0.01 -0.04 2.34 2.15 1xgaA4 GLU 1 HG3 -0.10 -0.06 -0.35 -0.04 2.34 1.80 1xgaA4 CYS 2 H -0.14 0.17 0.13 -0.55 8.50 8.11 1xgaA4 CYS 2 HA -0.09 0.18 0.80 -0.75 4.58 4.72 1xgaA4 CYS 2 HB2 -0.24 0.12 -0.03 -0.04 2.97 2.78 1xgaA4 CYS 2 HB3 0.03 -0.00 -0.05 -0.04 2.97 2.91 1xgaA4 CYS 3 H -0.00 0.13 0.00 -0.55 8.50 8.08 1xgaA4 CYS 3 HA -0.14 0.04 0.50 -0.75 4.58 4.23 1xgaA4 CYS 3 HB2 -0.13 0.16 -0.44 -0.04 2.97 2.52 1xgaA4 CYS 3 HB3 -0.03 0.00 0.05 -0.04 2.97 2.96 1xgaA4 ASN 4 H 0.20 0.13 0.08 -0.55 8.53 8.40 1xgaA4 ASN 4 HA 0.09 0.31 0.77 -0.75 4.76 5.18 1xgaA4 ASN 4 HB2 0.10 -0.15 0.05 -0.04 2.88 2.84 1xgaA4 ASN 4 HB3 0.06 0.01 0.18 -0.04 2.79 3.00 1xgaA4 ASN 4 HD21 0.03 0.16 -0.13 -0.04 7.03 7.04 1xgaA4 ASN 4 HD22 0.06 -0.18 -0.12 -0.04 7.74 7.45 1xgaA4 PRO 5 HA 0.01 0.18 0.64 -0.51 4.44 4.75 1xgaA4 PRO 5 HB2 0.01 0.06 -0.01 -0.04 2.28 2.29 1xgaA4 PRO 5 HB3 -0.00 0.08 0.12 -0.04 2.02 2.18 1xgaA4 PRO 5 HG2 0.02 0.07 0.09 -0.04 2.03 2.17 1xgaA4 PRO 5 HG3 0.02 0.10 0.08 -0.04 2.03 2.19 1xgaA4 PRO 5 HD2 0.04 0.08 0.27 -0.04 3.68 4.03 1xgaA4 PRO 5 HD3 0.05 0.23 0.18 -0.04 3.65 4.08 1xgaA4 ALA 6 H 0.05 0.14 -0.09 -0.55 8.40 7.95 1xgaA4 ALA 6 HA 0.01 0.17 0.45 -0.75 4.34 4.22 1xgaA4 ALA 6 HB3 0.04 0.03 0.05 -0.04 1.41 1.49 1xgaA4 CYS 7 H 0.11 -0.01 -0.53 -0.55 8.50 7.52 1xgaA4 CYS 7 HA 0.19 0.12 0.33 -0.75 4.58 4.47 1xgaA4 CYS 7 HB2 0.31 0.25 0.00 -0.04 2.97 3.49 1xgaA4 CYS 7 HB3 0.31 0.08 -0.15 -0.04 2.97 3.17 1xgaA4 GLY 8 H 0.03 0.24 -1.08 -0.55 8.43 7.07 1xgaA4 GLY 8 HA2 -0.01 0.02 0.26 -0.51 4.01 3.77 1xgaA4 GLY 8 HA3 -0.02 0.10 0.23 -0.51 4.01 3.81 1xgaA4 ARG 9 H -0.12 0.05 -0.81 -0.55 8.46 7.03 1xgaA4 ARG 9 HA -0.06 0.10 0.55 -0.75 4.34 4.18 1xgaA4 ARG 9 HB2 -0.51 -0.04 0.04 -0.04 1.90 1.36 1xgaA4 ARG 9 HB3 -0.18 0.01 -0.01 -0.04 1.80 1.59 1xgaA4 ARG 9 HG2 -0.08 0.02 -0.03 -0.04 1.67 1.53 1xgaA4 ARG 9 HG3 -0.12 -0.00 -0.02 -0.04 1.67 1.48 1xgaA4 ARG 9 HD2 -0.18 0.01 0.01 -0.04 3.22 3.01 1xgaA4 ARG 9 HD3 -0.10 -0.00 -0.01 -0.04 3.22 3.07 1xgaA4 HIS 10 H -0.18 0.06 -0.07 -0.55 8.41 7.67 1xgaA4 HIS 10 HA 0.04 0.21 0.73 -0.75 4.63 4.86 1xgaA4 HIS 10 HB2 0.01 0.02 0.15 -0.04 3.26 3.40 1xgaA4 HIS 10 HB3 0.02 0.04 -0.09 -0.04 3.20 3.12 1xgaA4 HIS 10 HD2 0.01 0.03 -0.05 -0.04 6.97 6.92 1xgaA4 HIS 10 HE1 0.02 -0.07 -0.10 -0.04 7.75 7.56 1xgaA4 TYR 11 H 0.23 0.22 -0.12 -0.55 8.29 8.07 1xgaA4 TYR 11 HA 0.08 -0.09 0.34 -0.75 4.56 4.14 1xgaA4 TYR 11 HB2 0.05 0.00 -0.24 -0.04 3.06 2.83 1xgaA4 TYR 11 HB3 0.03 0.05 -0.05 -0.04 2.98 2.97 1xgaA4 TYR 11 HD2 0.03 0.03 -0.20 -0.04 7.15 6.97 1xgaA4 TYR 11 HE2 0.01 0.03 -0.07 -0.04 6.85 6.78 1xgaA4 SER 12 H -0.86 0.24 0.05 -0.55 8.46 7.35 1xgaA4 SER 12 HA -0.11 0.02 0.40 -0.75 4.49 4.05 1xgaA4 SER 12 HB2 -0.04 0.24 -0.08 -0.04 3.95 4.03 1xgaA4 SER 12 HB3 -0.12 -0.11 0.12 -0.04 3.93 3.77 1xgaA4 CYS 13 H -0.78 0.07 0.03 -0.55 8.50 7.27 1xgaA4 CYS 13 HA -0.14 0.18 0.39 -0.75 4.58 4.25 1xgaA4 CYS 13 HB2 -0.13 0.01 0.07 -0.04 2.97 2.88 1xgaA4 CYS 13 HB3 -0.32 0.27 -0.27 -0.04 2.97 2.60