============================================================================= 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 -2.650 8.988 6.775 -99.200 -91.000 TYR 11 0.840 -2.334 7.430 0.155 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xgcA23 GLU 1 HA 0.00 0.04 0.17 -0.75 4.29 3.75 1xgcA23 GLU 1 HB2 0.00 -0.38 -0.09 -0.04 2.09 1.58 1xgcA23 GLU 1 HB3 0.00 0.03 -0.08 -0.04 1.99 1.90 1xgcA23 GLU 1 HG2 0.00 0.00 0.04 -0.04 2.34 2.34 1xgcA23 GLU 1 HG3 0.00 0.16 0.10 -0.04 2.34 2.56 1xgcA23 CYS 2 H 0.00 -0.08 -0.16 -0.55 8.50 7.72 1xgcA23 CYS 2 HA 0.00 0.14 0.42 -0.75 4.58 4.38 1xgcA23 CYS 2 HB2 0.00 0.05 0.00 -0.04 2.97 2.98 1xgcA23 CYS 2 HB3 0.00 0.19 -0.07 -0.04 2.97 3.05 1xgcA23 CYS 3 H 0.00 0.01 0.13 -0.55 8.50 8.10 1xgcA23 CYS 3 HA 0.01 0.18 0.77 -0.75 4.58 4.79 1xgcA23 CYS 3 HB2 0.01 0.02 0.05 -0.04 2.97 3.00 1xgcA23 CYS 3 HB3 0.01 0.04 0.03 -0.04 2.97 3.01 1xgcA23 ASN 4 H 0.01 -0.03 0.06 -0.55 8.53 8.03 1xgcA23 ASN 4 HA 0.02 -0.17 0.83 -0.75 4.76 4.69 1xgcA23 ASN 4 HB2 0.01 0.03 -0.03 -0.04 2.88 2.85 1xgcA23 ASN 4 HB3 0.01 0.10 0.18 -0.04 2.79 3.03 1xgcA23 ASN 4 HD21 0.01 0.04 -0.01 -0.04 7.03 7.03 1xgcA23 ASN 4 HD22 0.01 0.09 0.12 -0.04 7.74 7.91 1xgcA23 PRO 5 HA 0.00 0.32 0.74 -0.51 4.44 4.99 1xgcA23 PRO 5 HB2 -0.01 0.05 -0.08 -0.04 2.28 2.20 1xgcA23 PRO 5 HB3 -0.00 0.20 0.00 -0.04 2.02 2.17 1xgcA23 PRO 5 HG2 -0.02 0.02 -0.09 -0.04 2.03 1.90 1xgcA23 PRO 5 HG3 -0.01 0.17 -0.19 -0.04 2.03 1.97 1xgcA23 PRO 5 HD2 0.01 0.08 -0.36 -0.04 3.68 3.37 1xgcA23 PRO 5 HD3 0.00 -0.10 -0.71 -0.04 3.65 2.80 1xgcA23 ALA 6 H -0.01 0.14 0.00 -0.55 8.40 7.99 1xgcA23 ALA 6 HA 0.03 0.07 0.37 -0.75 4.34 4.06 1xgcA23 ALA 6 HB3 -0.03 0.07 0.01 -0.04 1.41 1.43 1xgcA23 CYS 7 H 0.03 0.01 0.17 -0.55 8.50 8.17 1xgcA23 CYS 7 HA 0.15 0.07 0.51 -0.75 4.58 4.56 1xgcA23 CYS 7 HB2 -0.12 0.17 -0.11 -0.04 2.97 2.87 1xgcA23 CYS 7 HB3 -0.01 0.03 -0.04 -0.04 2.97 2.90 1xgcA23 GLY 8 H 0.08 -0.11 0.25 -0.55 8.43 8.10 1xgcA23 GLY 8 HA2 0.04 0.15 0.80 -0.51 4.01 4.50 1xgcA23 GLY 8 HA3 0.03 -0.01 0.19 -0.51 4.01 3.71 1xgcA23 ARG 9 H 0.07 -0.12 0.10 -0.55 8.46 7.95 1xgcA23 ARG 9 HA -0.10 0.12 0.33 -0.75 4.34 3.94 1xgcA23 ARG 9 HB2 0.10 0.10 -0.00 -0.04 1.90 2.05 1xgcA23 ARG 9 HB3 0.07 0.04 0.08 -0.04 1.80 1.94 1xgcA23 ARG 9 HG2 0.22 -0.29 -0.05 -0.04 1.67 1.51 1xgcA23 ARG 9 HG3 0.40 0.04 -0.12 -0.04 1.67 1.95 1xgcA23 ARG 9 HD2 0.23 0.07 -0.05 -0.04 3.22 3.43 1xgcA23 ARG 9 HD3 0.14 0.02 -0.04 -0.04 3.22 3.30 1xgcA23 HIS 10 H 0.15 -0.19 -0.52 -0.55 8.41 7.31 1xgcA23 HIS 10 HA -0.05 0.23 0.61 -0.75 4.63 4.67 1xgcA23 HIS 10 HB2 -0.32 -0.13 -0.02 -0.04 3.26 2.76 1xgcA23 HIS 10 HB3 -0.24 0.07 -0.07 -0.04 3.20 2.92 1xgcA23 HIS 10 HD2 -0.06 -0.01 0.02 -0.04 6.97 6.87 1xgcA23 HIS 10 HE1 -0.00 -0.03 -0.07 -0.04 7.75 7.61 1xgcA23 TYR 11 H 0.10 0.00 -0.03 -0.55 8.29 7.82 1xgcA23 TYR 11 HA 0.04 0.07 0.31 -0.75 4.56 4.24 1xgcA23 TYR 11 HB2 0.03 -0.16 0.07 -0.04 3.06 2.96 1xgcA23 TYR 11 HB3 0.02 0.09 0.01 -0.04 2.98 3.06 1xgcA23 TYR 11 HD2 0.04 -0.09 0.02 -0.04 7.15 7.08 1xgcA23 TYR 11 HE2 0.02 0.01 0.00 -0.04 6.85 6.83 1xgcA23 SER 12 H 0.15 -0.30 -0.77 -0.55 8.46 7.00 1xgcA23 SER 12 HA 0.05 -0.10 0.44 -0.75 4.49 4.12 1xgcA23 SER 12 HB2 0.03 0.14 -0.02 -0.04 3.95 4.07 1xgcA23 SER 12 HB3 0.02 -0.09 0.09 -0.04 3.93 3.92 1xgcA23 CYS 13 H 0.05 0.42 0.17 -0.55 8.50 8.60 1xgcA23 CYS 13 HA 0.04 0.17 0.44 -0.75 4.58 4.48 1xgcA23 CYS 13 HB2 0.02 0.06 0.15 -0.04 2.97 3.15 1xgcA23 CYS 13 HB3 0.01 0.04 0.13 -0.04 2.97 3.11