============================================================================= 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 -2.996 5.922 0.883 -99.200 -91.000 TYR 11 0.840 2.800 -0.391 4.853 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xgaA9 GLU 1 HA -0.04 -0.04 0.18 -0.75 4.29 3.64 1xgaA9 GLU 1 HB2 -0.17 0.08 0.17 -0.04 2.09 2.13 1xgaA9 GLU 1 HB3 -0.08 -0.05 0.10 -0.04 1.99 1.91 1xgaA9 GLU 1 HG2 -0.05 -0.08 -0.01 -0.04 2.34 2.15 1xgaA9 GLU 1 HG3 -0.09 -0.05 -0.35 -0.04 2.34 1.80 1xgaA9 CYS 2 H -0.19 0.18 0.14 -0.55 8.50 8.08 1xgaA9 CYS 2 HA -0.02 0.18 0.79 -0.75 4.58 4.78 1xgaA9 CYS 2 HB2 0.08 0.12 -0.03 -0.04 2.97 3.10 1xgaA9 CYS 2 HB3 -0.04 -0.01 -0.07 -0.04 2.97 2.81 1xgaA9 CYS 3 H -0.01 0.12 0.01 -0.55 8.50 8.07 1xgaA9 CYS 3 HA -0.19 0.03 0.50 -0.75 4.58 4.17 1xgaA9 CYS 3 HB2 -0.13 0.17 -0.42 -0.04 2.97 2.54 1xgaA9 CYS 3 HB3 -0.03 0.00 0.05 -0.04 2.97 2.95 1xgaA9 ASN 4 H 0.20 0.13 0.08 -0.55 8.53 8.39 1xgaA9 ASN 4 HA 0.09 0.31 0.76 -0.75 4.76 5.17 1xgaA9 ASN 4 HB2 0.07 -0.15 0.04 -0.04 2.88 2.81 1xgaA9 ASN 4 HB3 0.05 -0.00 0.18 -0.04 2.79 2.97 1xgaA9 ASN 4 HD21 0.02 0.15 -0.13 -0.04 7.03 7.03 1xgaA9 ASN 4 HD22 0.04 -0.16 -0.13 -0.04 7.74 7.45 1xgaA9 PRO 5 HA -0.02 0.18 0.65 -0.51 4.44 4.74 1xgaA9 PRO 5 HB2 0.00 0.06 -0.01 -0.04 2.28 2.29 1xgaA9 PRO 5 HB3 -0.01 0.08 0.12 -0.04 2.02 2.17 1xgaA9 PRO 5 HG2 0.01 0.07 0.09 -0.04 2.03 2.16 1xgaA9 PRO 5 HG3 0.01 0.10 0.08 -0.04 2.03 2.18 1xgaA9 PRO 5 HD2 0.03 0.08 0.27 -0.04 3.68 4.02 1xgaA9 PRO 5 HD3 0.04 0.23 0.18 -0.04 3.65 4.06 1xgaA9 ALA 6 H 0.04 0.14 -0.08 -0.55 8.40 7.96 1xgaA9 ALA 6 HA 0.02 0.17 0.45 -0.75 4.34 4.23 1xgaA9 ALA 6 HB3 0.03 0.03 0.05 -0.04 1.41 1.48 1xgaA9 CYS 7 H 0.08 -0.02 -0.55 -0.55 8.50 7.46 1xgaA9 CYS 7 HA 0.09 0.12 0.33 -0.75 4.58 4.37 1xgaA9 CYS 7 HB2 0.26 0.24 0.00 -0.04 2.97 3.44 1xgaA9 CYS 7 HB3 0.13 0.08 -0.14 -0.04 2.97 3.00 1xgaA9 GLY 8 H 0.05 0.23 -1.06 -0.55 8.43 7.10 1xgaA9 GLY 8 HA2 -0.01 0.01 0.26 -0.51 4.01 3.77 1xgaA9 GLY 8 HA3 0.01 0.09 0.22 -0.51 4.01 3.83 1xgaA9 ARG 9 H 0.06 0.06 -0.71 -0.55 8.46 7.32 1xgaA9 ARG 9 HA 0.05 0.10 0.55 -0.75 4.34 4.29 1xgaA9 ARG 9 HB2 0.07 -0.04 0.05 -0.04 1.90 1.94 1xgaA9 ARG 9 HB3 0.06 0.02 -0.00 -0.04 1.80 1.83 1xgaA9 ARG 9 HG2 0.04 -0.03 -0.03 -0.04 1.67 1.60 1xgaA9 ARG 9 HG3 0.03 0.01 0.00 -0.04 1.67 1.67 1xgaA9 ARG 9 HD2 0.03 0.01 0.00 -0.04 3.22 3.21 1xgaA9 ARG 9 HD3 0.03 0.04 -0.08 -0.04 3.22 3.16 1xgaA9 HIS 10 H 0.14 0.08 -0.05 -0.55 8.41 8.03 1xgaA9 HIS 10 HA 0.04 0.22 0.77 -0.75 4.63 4.90 1xgaA9 HIS 10 HB2 0.02 0.01 -0.11 -0.04 3.26 3.14 1xgaA9 HIS 10 HB3 0.02 -0.07 0.07 -0.04 3.20 3.18 1xgaA9 HIS 10 HD2 -0.00 -0.05 -0.01 -0.04 6.97 6.87 1xgaA9 HIS 10 HE1 -0.00 -0.01 0.00 -0.04 7.75 7.70 1xgaA9 TYR 11 H 0.12 0.22 -0.20 -0.55 8.29 7.89 1xgaA9 TYR 11 HA -0.07 -0.09 0.35 -0.75 4.56 4.00 1xgaA9 TYR 11 HB2 -0.02 -0.02 -0.30 -0.04 3.06 2.68 1xgaA9 TYR 11 HB3 -0.03 0.06 -0.07 -0.04 2.98 2.89 1xgaA9 TYR 11 HD2 -0.03 0.02 -0.20 -0.04 7.15 6.90 1xgaA9 TYR 11 HE2 -0.02 0.02 -0.09 -0.04 6.85 6.72 1xgaA9 SER 12 H -0.95 0.23 0.03 -0.55 8.46 7.22 1xgaA9 SER 12 HA -0.19 0.01 0.40 -0.75 4.49 3.95 1xgaA9 SER 12 HB2 -0.25 0.23 -0.10 -0.04 3.95 3.79 1xgaA9 SER 12 HB3 -0.27 -0.08 0.10 -0.04 3.93 3.65 1xgaA9 CYS 13 H -0.79 0.07 0.03 -0.55 8.50 7.26 1xgaA9 CYS 13 HA -0.17 0.18 0.39 -0.75 4.58 4.23 1xgaA9 CYS 13 HB2 -0.15 0.02 0.07 -0.04 2.97 2.87 1xgaA9 CYS 13 HB3 -0.36 0.28 -0.26 -0.04 2.97 2.58