============================================================================= 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 -2.402 2.507 -1.921 -99.200 -91.000 TYR 11 0.840 2.805 -0.310 4.876 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xgaA12 GLU 1 HA -0.04 -0.04 0.18 -0.75 4.29 3.64 1xgaA12 GLU 1 HB2 -0.13 0.09 0.16 -0.04 2.09 2.18 1xgaA12 GLU 1 HB3 -0.06 -0.06 0.10 -0.04 1.99 1.93 1xgaA12 GLU 1 HG2 -0.06 -0.08 -0.01 -0.04 2.34 2.15 1xgaA12 GLU 1 HG3 -0.10 -0.06 -0.35 -0.04 2.34 1.80 1xgaA12 CYS 2 H -0.15 0.17 0.13 -0.55 8.50 8.10 1xgaA12 CYS 2 HA -0.09 0.18 0.80 -0.75 4.58 4.71 1xgaA12 CYS 2 HB2 -0.19 0.12 -0.01 -0.04 2.97 2.85 1xgaA12 CYS 2 HB3 -0.34 -0.00 -0.04 -0.04 2.97 2.55 1xgaA12 CYS 3 H -0.09 0.13 0.00 -0.55 8.50 8.00 1xgaA12 CYS 3 HA -0.23 0.04 0.50 -0.75 4.58 4.13 1xgaA12 CYS 3 HB2 -0.16 0.16 -0.44 -0.04 2.97 2.49 1xgaA12 CYS 3 HB3 -0.05 0.00 0.05 -0.04 2.97 2.92 1xgaA12 ASN 4 H 0.11 0.13 0.08 -0.55 8.53 8.30 1xgaA12 ASN 4 HA 0.06 0.31 0.76 -0.75 4.76 5.14 1xgaA12 ASN 4 HB2 0.02 -0.15 0.04 -0.04 2.88 2.75 1xgaA12 ASN 4 HB3 0.03 0.00 0.18 -0.04 2.79 2.96 1xgaA12 ASN 4 HD21 -0.00 0.15 -0.13 -0.04 7.03 7.01 1xgaA12 ASN 4 HD22 -0.02 -0.16 -0.12 -0.04 7.74 7.39 1xgaA12 PRO 5 HA -0.02 0.18 0.64 -0.51 4.44 4.73 1xgaA12 PRO 5 HB2 0.00 0.06 -0.01 -0.04 2.28 2.29 1xgaA12 PRO 5 HB3 -0.01 0.08 0.12 -0.04 2.02 2.17 1xgaA12 PRO 5 HG2 0.01 0.07 0.09 -0.04 2.03 2.16 1xgaA12 PRO 5 HG3 0.00 0.10 0.08 -0.04 2.03 2.17 1xgaA12 PRO 5 HD2 0.02 0.08 0.27 -0.04 3.68 4.01 1xgaA12 PRO 5 HD3 0.03 0.23 0.18 -0.04 3.65 4.05 1xgaA12 ALA 6 H 0.03 0.14 -0.08 -0.55 8.40 7.94 1xgaA12 ALA 6 HA 0.04 0.16 0.44 -0.75 4.34 4.22 1xgaA12 ALA 6 HB3 0.04 0.03 0.05 -0.04 1.41 1.49 1xgaA12 CYS 7 H 0.03 -0.02 -0.55 -0.55 8.50 7.41 1xgaA12 CYS 7 HA -0.22 0.12 0.32 -0.75 4.58 4.05 1xgaA12 CYS 7 HB2 0.13 0.24 -0.01 -0.04 2.97 3.28 1xgaA12 CYS 7 HB3 -0.23 0.08 -0.17 -0.04 2.97 2.61 1xgaA12 GLY 8 H 0.03 0.25 -1.02 -0.55 8.43 7.14 1xgaA12 GLY 8 HA2 -0.02 0.01 0.27 -0.51 4.01 3.75 1xgaA12 GLY 8 HA3 0.01 0.09 0.23 -0.51 4.01 3.83 1xgaA12 ARG 9 H 0.12 0.07 -0.64 -0.55 8.46 7.46 1xgaA12 ARG 9 HA 0.08 0.10 0.57 -0.75 4.34 4.33 1xgaA12 ARG 9 HB2 0.25 -0.03 0.05 -0.04 1.90 2.13 1xgaA12 ARG 9 HB3 0.09 0.02 0.00 -0.04 1.80 1.87 1xgaA12 ARG 9 HG2 0.08 -0.04 -0.04 -0.04 1.67 1.63 1xgaA12 ARG 9 HG3 0.06 0.01 0.00 -0.04 1.67 1.70 1xgaA12 ARG 9 HD2 0.04 0.01 0.01 -0.04 3.22 3.23 1xgaA12 ARG 9 HD3 0.04 0.04 -0.07 -0.04 3.22 3.20 1xgaA12 HIS 10 H 0.29 0.08 -0.06 -0.55 8.41 8.17 1xgaA12 HIS 10 HA 0.04 0.22 0.77 -0.75 4.63 4.91 1xgaA12 HIS 10 HB2 0.01 0.02 0.15 -0.04 3.26 3.40 1xgaA12 HIS 10 HB3 0.02 0.01 -0.09 -0.04 3.20 3.10 1xgaA12 HIS 10 HD2 0.00 0.04 -0.02 -0.04 6.97 6.96 1xgaA12 HIS 10 HE1 0.02 0.03 -0.07 -0.04 7.75 7.69 1xgaA12 TYR 11 H 0.11 0.22 -0.20 -0.55 8.29 7.87 1xgaA12 TYR 11 HA -0.16 -0.08 0.35 -0.75 4.56 3.92 1xgaA12 TYR 11 HB2 -0.08 -0.02 -0.31 -0.04 3.06 2.60 1xgaA12 TYR 11 HB3 -0.04 0.06 -0.08 -0.04 2.98 2.89 1xgaA12 TYR 11 HD2 -0.04 0.02 -0.20 -0.04 7.15 6.88 1xgaA12 TYR 11 HE2 -0.02 0.02 -0.08 -0.04 6.85 6.73 1xgaA12 SER 12 H -0.93 0.24 0.03 -0.55 8.46 7.26 1xgaA12 SER 12 HA -0.13 0.01 0.40 -0.75 4.49 4.02 1xgaA12 SER 12 HB2 -0.06 0.23 -0.09 -0.04 3.95 3.99 1xgaA12 SER 12 HB3 -0.13 -0.08 0.10 -0.04 3.93 3.77 1xgaA12 CYS 13 H -0.77 0.07 0.03 -0.55 8.50 7.28 1xgaA12 CYS 13 HA -0.16 0.18 0.39 -0.75 4.58 4.23 1xgaA12 CYS 13 HB2 -0.15 0.01 0.07 -0.04 2.97 2.86 1xgaA12 CYS 13 HB3 -0.36 0.27 -0.27 -0.04 2.97 2.57