============================================================================= 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 -3.079 5.886 0.810 -99.200 -91.000 TYR 11 0.840 2.875 -0.322 4.911 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xgaA27 GLU 1 HA -0.19 -0.03 0.19 -0.75 4.29 3.50 1xgaA27 GLU 1 HB2 -0.15 0.15 0.15 -0.04 2.09 2.20 1xgaA27 GLU 1 HB3 -0.08 -0.05 0.09 -0.04 1.99 1.90 1xgaA27 GLU 1 HG2 -0.11 -0.04 -0.35 -0.04 2.34 1.80 1xgaA27 GLU 1 HG3 -0.09 0.01 -0.02 -0.04 2.34 2.20 1xgaA27 CYS 2 H -0.24 0.17 0.12 -0.55 8.50 8.01 1xgaA27 CYS 2 HA -0.13 0.17 0.78 -0.75 4.58 4.65 1xgaA27 CYS 2 HB2 -0.29 0.15 -0.04 -0.04 2.97 2.75 1xgaA27 CYS 2 HB3 -0.11 -0.03 -0.06 -0.04 2.97 2.73 1xgaA27 CYS 3 H -0.05 0.12 0.01 -0.55 8.50 8.03 1xgaA27 CYS 3 HA -0.19 0.03 0.50 -0.75 4.58 4.16 1xgaA27 CYS 3 HB2 -0.15 0.16 -0.41 -0.04 2.97 2.53 1xgaA27 CYS 3 HB3 -0.05 0.00 0.05 -0.04 2.97 2.93 1xgaA27 ASN 4 H 0.17 0.14 0.08 -0.55 8.53 8.37 1xgaA27 ASN 4 HA 0.08 0.31 0.77 -0.75 4.76 5.16 1xgaA27 ASN 4 HB2 0.05 -0.15 0.04 -0.04 2.88 2.79 1xgaA27 ASN 4 HB3 0.04 -0.01 0.18 -0.04 2.79 2.96 1xgaA27 ASN 4 HD21 -0.00 0.15 -0.13 -0.04 7.03 7.01 1xgaA27 ASN 4 HD22 0.01 -0.15 -0.12 -0.04 7.74 7.44 1xgaA27 PRO 5 HA -0.01 0.18 0.64 -0.51 4.44 4.74 1xgaA27 PRO 5 HB2 0.00 0.06 -0.01 -0.04 2.28 2.29 1xgaA27 PRO 5 HB3 -0.01 0.08 0.12 -0.04 2.02 2.17 1xgaA27 PRO 5 HG2 0.01 0.07 0.09 -0.04 2.03 2.17 1xgaA27 PRO 5 HG3 0.01 0.10 0.08 -0.04 2.03 2.18 1xgaA27 PRO 5 HD2 0.03 0.08 0.27 -0.04 3.68 4.02 1xgaA27 PRO 5 HD3 0.04 0.23 0.18 -0.04 3.65 4.06 1xgaA27 ALA 6 H 0.03 0.14 -0.07 -0.55 8.40 7.96 1xgaA27 ALA 6 HA 0.02 0.17 0.44 -0.75 4.34 4.22 1xgaA27 ALA 6 HB3 0.02 0.03 0.05 -0.04 1.41 1.47 1xgaA27 CYS 7 H 0.07 -0.03 -0.55 -0.55 8.50 7.44 1xgaA27 CYS 7 HA 0.07 0.12 0.33 -0.75 4.58 4.35 1xgaA27 CYS 7 HB2 0.24 0.22 0.00 -0.04 2.97 3.39 1xgaA27 CYS 7 HB3 0.11 0.09 -0.17 -0.04 2.97 2.96 1xgaA27 GLY 8 H 0.05 0.25 -1.06 -0.55 8.43 7.12 1xgaA27 GLY 8 HA2 0.01 0.01 0.26 -0.51 4.01 3.79 1xgaA27 GLY 8 HA3 0.01 0.09 0.23 -0.51 4.01 3.84 1xgaA27 ARG 9 H 0.07 0.06 -0.70 -0.55 8.46 7.33 1xgaA27 ARG 9 HA 0.05 0.10 0.56 -0.75 4.34 4.30 1xgaA27 ARG 9 HB2 0.07 -0.03 0.04 -0.04 1.90 1.94 1xgaA27 ARG 9 HB3 0.05 0.02 -0.00 -0.04 1.80 1.82 1xgaA27 ARG 9 HG2 0.03 -0.04 -0.04 -0.04 1.67 1.58 1xgaA27 ARG 9 HG3 0.03 0.01 0.00 -0.04 1.67 1.67 1xgaA27 ARG 9 HD2 0.02 0.01 0.00 -0.04 3.22 3.21 1xgaA27 ARG 9 HD3 0.02 0.04 -0.07 -0.04 3.22 3.17 1xgaA27 HIS 10 H 0.15 0.07 -0.07 -0.55 8.41 8.01 1xgaA27 HIS 10 HA 0.04 0.22 0.77 -0.75 4.63 4.90 1xgaA27 HIS 10 HB2 0.02 -0.01 -0.12 -0.04 3.26 3.11 1xgaA27 HIS 10 HB3 0.02 -0.07 0.08 -0.04 3.20 3.19 1xgaA27 HIS 10 HD2 0.00 -0.03 -0.01 -0.04 6.97 6.88 1xgaA27 HIS 10 HE1 -0.01 0.01 -0.01 -0.04 7.75 7.70 1xgaA27 TYR 11 H 0.23 0.21 -0.20 -0.55 8.29 7.97 1xgaA27 TYR 11 HA -0.00 -0.10 0.33 -0.75 4.56 4.03 1xgaA27 TYR 11 HB2 0.02 0.01 -0.27 -0.04 3.06 2.78 1xgaA27 TYR 11 HB3 0.03 0.05 -0.06 -0.04 2.98 2.96 1xgaA27 TYR 11 HD2 0.01 0.03 -0.18 -0.04 7.15 6.96 1xgaA27 TYR 11 HE2 0.00 0.03 -0.08 -0.04 6.85 6.76 1xgaA27 SER 12 H -0.93 0.22 0.03 -0.55 8.46 7.24 1xgaA27 SER 12 HA -0.12 0.02 0.40 -0.75 4.49 4.04 1xgaA27 SER 12 HB2 -0.00 0.24 -0.11 -0.04 3.95 4.04 1xgaA27 SER 12 HB3 -0.15 -0.13 0.12 -0.04 3.93 3.73 1xgaA27 CYS 13 H -0.84 0.07 0.03 -0.55 8.50 7.21 1xgaA27 CYS 13 HA -0.15 0.17 0.39 -0.75 4.58 4.24 1xgaA27 CYS 13 HB2 -0.14 0.01 0.08 -0.04 2.97 2.88 1xgaA27 CYS 13 HB3 -0.33 0.27 -0.25 -0.04 2.97 2.63