============================================================================= 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 -2.595 2.457 -1.839 -99.200 -91.000 TYR 11 0.840 2.759 -0.434 4.840 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xgaA7 GLU 1 HA -0.11 -0.03 0.19 -0.75 4.29 3.58 1xgaA7 GLU 1 HB2 -0.08 -0.00 0.05 -0.04 2.09 2.02 1xgaA7 GLU 1 HB3 -0.09 -0.06 -0.03 -0.04 1.99 1.78 1xgaA7 GLU 1 HG2 -0.17 0.01 -0.30 -0.04 2.34 1.83 1xgaA7 GLU 1 HG3 -0.18 -0.04 -0.00 -0.04 2.34 2.07 1xgaA7 CYS 2 H -0.20 0.16 0.11 -0.55 8.50 8.02 1xgaA7 CYS 2 HA -0.16 0.17 0.75 -0.75 4.58 4.58 1xgaA7 CYS 2 HB2 -0.49 0.17 -0.08 -0.04 2.97 2.53 1xgaA7 CYS 2 HB3 -0.22 -0.04 -0.06 -0.04 2.97 2.60 1xgaA7 CYS 3 H -0.06 0.14 0.01 -0.55 8.50 8.04 1xgaA7 CYS 3 HA -0.18 0.03 0.55 -0.75 4.58 4.23 1xgaA7 CYS 3 HB2 -0.14 0.13 -0.41 -0.04 2.97 2.51 1xgaA7 CYS 3 HB3 -0.04 0.01 0.06 -0.04 2.97 2.95 1xgaA7 ASN 4 H 0.22 0.13 0.09 -0.55 8.53 8.43 1xgaA7 ASN 4 HA 0.09 0.31 0.77 -0.75 4.76 5.19 1xgaA7 ASN 4 HB2 0.09 -0.15 0.05 -0.04 2.88 2.83 1xgaA7 ASN 4 HB3 0.06 -0.00 0.18 -0.04 2.79 2.99 1xgaA7 ASN 4 HD21 0.01 0.15 -0.13 -0.04 7.03 7.02 1xgaA7 ASN 4 HD22 0.03 -0.17 -0.12 -0.04 7.74 7.44 1xgaA7 PRO 5 HA -0.01 0.18 0.66 -0.51 4.44 4.75 1xgaA7 PRO 5 HB2 0.01 0.06 -0.01 -0.04 2.28 2.30 1xgaA7 PRO 5 HB3 -0.01 0.09 0.12 -0.04 2.02 2.18 1xgaA7 PRO 5 HG2 0.02 0.07 0.10 -0.04 2.03 2.18 1xgaA7 PRO 5 HG3 0.01 0.10 0.08 -0.04 2.03 2.19 1xgaA7 PRO 5 HD2 0.04 0.07 0.28 -0.04 3.68 4.03 1xgaA7 PRO 5 HD3 0.05 0.23 0.18 -0.04 3.65 4.07 1xgaA7 ALA 6 H 0.06 0.15 -0.06 -0.55 8.40 8.00 1xgaA7 ALA 6 HA 0.04 0.16 0.44 -0.75 4.34 4.23 1xgaA7 ALA 6 HB3 0.06 0.03 0.05 -0.04 1.41 1.51 1xgaA7 CYS 7 H 0.13 -0.03 -0.55 -0.55 8.50 7.50 1xgaA7 CYS 7 HA 0.42 0.12 0.34 -0.75 4.58 4.71 1xgaA7 CYS 7 HB2 0.31 0.23 0.01 -0.04 2.97 3.47 1xgaA7 CYS 7 HB3 0.18 0.08 -0.16 -0.04 2.97 3.04 1xgaA7 GLY 8 H 0.08 0.26 -0.99 -0.55 8.43 7.24 1xgaA7 GLY 8 HA2 0.01 0.01 0.26 -0.51 4.01 3.79 1xgaA7 GLY 8 HA3 0.02 0.10 0.23 -0.51 4.01 3.85 1xgaA7 ARG 9 H 0.07 0.06 -0.74 -0.55 8.46 7.29 1xgaA7 ARG 9 HA 0.02 0.10 0.56 -0.75 4.34 4.26 1xgaA7 ARG 9 HB2 -0.09 0.02 0.01 -0.04 1.90 1.80 1xgaA7 ARG 9 HB3 -0.06 -0.01 0.04 -0.04 1.80 1.73 1xgaA7 ARG 9 HG2 -0.18 -0.08 0.04 -0.04 1.67 1.41 1xgaA7 ARG 9 HG3 -0.56 0.08 -0.09 -0.04 1.67 1.06 1xgaA7 ARG 9 HD2 -0.24 -0.00 -0.02 -0.04 3.22 2.92 1xgaA7 ARG 9 HD3 -0.17 0.02 0.02 -0.04 3.22 3.04 1xgaA7 HIS 10 H 0.33 0.05 -0.04 -0.55 8.41 8.20 1xgaA7 HIS 10 HA 0.04 0.22 0.77 -0.75 4.63 4.91 1xgaA7 HIS 10 HB2 0.01 0.03 0.14 -0.04 3.26 3.41 1xgaA7 HIS 10 HB3 0.02 0.01 -0.08 -0.04 3.20 3.11 1xgaA7 HIS 10 HD2 0.01 0.03 -0.02 -0.04 6.97 6.94 1xgaA7 HIS 10 HE1 0.03 -0.07 -0.10 -0.04 7.75 7.56 1xgaA7 TYR 11 H 0.25 0.23 -0.20 -0.55 8.29 8.02 1xgaA7 TYR 11 HA -0.02 -0.09 0.37 -0.75 4.56 4.07 1xgaA7 TYR 11 HB2 0.04 -0.05 -0.34 -0.04 3.06 2.67 1xgaA7 TYR 11 HB3 0.03 0.08 -0.09 -0.04 2.98 2.96 1xgaA7 TYR 11 HD2 0.01 0.01 -0.19 -0.04 7.15 6.94 1xgaA7 TYR 11 HE2 0.00 0.04 -0.09 -0.04 6.85 6.77 1xgaA7 SER 12 H -0.88 0.21 0.10 -0.55 8.46 7.34 1xgaA7 SER 12 HA -0.10 0.05 0.38 -0.75 4.49 4.07 1xgaA7 SER 12 HB2 -0.06 0.23 -0.17 -0.04 3.95 3.91 1xgaA7 SER 12 HB3 -0.14 -0.06 0.06 -0.04 3.93 3.74 1xgaA7 CYS 13 H -1.38 0.05 0.06 -0.55 8.50 6.69 1xgaA7 CYS 13 HA -0.17 0.25 0.65 -0.75 4.58 4.55 1xgaA7 CYS 13 HB2 -0.15 0.02 0.06 -0.04 2.97 2.87 1xgaA7 CYS 13 HB3 -0.35 0.19 -0.12 -0.04 2.97 2.65