============================================================================= 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 -0.440 6.812 1.256 -99.200 -91.000 TYR 11 0.840 -8.788 1.825 3.763 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xgcA25 GLU 1 HA -0.01 0.04 0.16 -0.75 4.29 3.73 1xgcA25 GLU 1 HB2 -0.01 -0.17 -0.03 -0.04 2.09 1.83 1xgcA25 GLU 1 HB3 -0.01 0.05 -0.05 -0.04 1.99 1.93 1xgcA25 GLU 1 HG2 -0.01 0.02 0.00 -0.04 2.34 2.31 1xgcA25 GLU 1 HG3 -0.01 0.03 0.02 -0.04 2.34 2.34 1xgcA25 CYS 2 H -0.02 -0.12 -0.01 -0.55 8.50 7.80 1xgcA25 CYS 2 HA -0.01 0.19 0.62 -0.75 4.58 4.62 1xgcA25 CYS 2 HB2 -0.01 0.06 -0.01 -0.04 2.97 2.96 1xgcA25 CYS 2 HB3 -0.01 0.10 -0.13 -0.04 2.97 2.89 1xgcA25 CYS 3 H -0.03 0.00 0.18 -0.55 8.50 8.11 1xgcA25 CYS 3 HA -0.03 -0.02 0.81 -0.75 4.58 4.59 1xgcA25 CYS 3 HB2 -0.05 0.07 0.07 -0.04 2.97 3.02 1xgcA25 CYS 3 HB3 -0.07 0.03 0.06 -0.04 2.97 2.94 1xgcA25 ASN 4 H -0.03 -0.06 0.07 -0.55 8.53 7.96 1xgcA25 ASN 4 HA -0.02 -0.06 0.70 -0.75 4.76 4.62 1xgcA25 ASN 4 HB2 -0.03 0.05 -0.06 -0.04 2.88 2.81 1xgcA25 ASN 4 HB3 -0.02 0.06 0.17 -0.04 2.79 2.97 1xgcA25 ASN 4 HD21 -0.01 0.05 0.02 -0.04 7.03 7.04 1xgcA25 ASN 4 HD22 0.00 0.02 0.01 -0.04 7.74 7.72 1xgcA25 PRO 5 HA -0.02 0.23 0.73 -0.51 4.44 4.88 1xgcA25 PRO 5 HB2 -0.03 0.04 -0.07 -0.04 2.28 2.18 1xgcA25 PRO 5 HB3 -0.02 0.15 -0.00 -0.04 2.02 2.11 1xgcA25 PRO 5 HG2 -0.05 0.02 -0.13 -0.04 2.03 1.83 1xgcA25 PRO 5 HG3 -0.03 0.14 -0.26 -0.04 2.03 1.84 1xgcA25 PRO 5 HD2 -0.05 0.09 -0.47 -0.04 3.68 3.21 1xgcA25 PRO 5 HD3 -0.03 -0.15 -0.55 -0.04 3.65 2.88 1xgcA25 ALA 6 H -0.06 0.17 -0.06 -0.55 8.40 7.90 1xgcA25 ALA 6 HA -0.01 0.11 0.45 -0.75 4.34 4.13 1xgcA25 ALA 6 HB3 -0.04 0.05 0.00 -0.04 1.41 1.39 1xgcA25 CYS 7 H -0.06 0.09 0.02 -0.55 8.50 8.00 1xgcA25 CYS 7 HA -0.54 0.13 0.58 -0.75 4.58 4.00 1xgcA25 CYS 7 HB2 -0.21 0.11 -0.17 -0.04 2.97 2.66 1xgcA25 CYS 7 HB3 -0.08 0.06 -0.03 -0.04 2.97 2.88 1xgcA25 GLY 8 H 0.03 -0.02 0.08 -0.55 8.43 7.97 1xgcA25 GLY 8 HA2 -0.00 0.31 0.53 -0.51 4.01 4.33 1xgcA25 GLY 8 HA3 0.02 0.02 0.32 -0.51 4.01 3.86 1xgcA25 ARG 9 H 0.13 -0.00 0.00 -0.55 8.46 8.04 1xgcA25 ARG 9 HA 0.05 0.13 0.33 -0.75 4.34 4.09 1xgcA25 ARG 9 HB2 0.05 -0.01 0.06 -0.04 1.90 1.96 1xgcA25 ARG 9 HB3 0.10 -0.04 -0.03 -0.04 1.80 1.79 1xgcA25 ARG 9 HG2 -0.05 0.05 -0.13 -0.04 1.67 1.50 1xgcA25 ARG 9 HG3 0.00 0.02 0.03 -0.04 1.67 1.68 1xgcA25 ARG 9 HD2 -0.03 -0.01 -0.05 -0.04 3.22 3.09 1xgcA25 ARG 9 HD3 -0.02 0.01 -0.03 -0.04 3.22 3.14 1xgcA25 HIS 10 H 0.43 -0.17 -0.65 -0.55 8.41 7.48 1xgcA25 HIS 10 HA 0.05 0.07 0.36 -0.75 4.63 4.35 1xgcA25 HIS 10 HB2 0.06 -0.03 -0.01 -0.04 3.26 3.24 1xgcA25 HIS 10 HB3 0.06 0.03 -0.03 -0.04 3.20 3.22 1xgcA25 HIS 10 HD2 0.02 0.00 0.01 -0.04 6.97 6.96 1xgcA25 HIS 10 HE1 0.01 -0.04 -0.08 -0.04 7.75 7.60 1xgcA25 TYR 11 H 0.20 0.27 -0.38 -0.55 8.29 7.84 1xgcA25 TYR 11 HA 0.04 0.10 0.33 -0.75 4.56 4.28 1xgcA25 TYR 11 HB2 0.04 0.21 -0.02 -0.04 3.06 3.25 1xgcA25 TYR 11 HB3 0.04 -0.14 -0.04 -0.04 2.98 2.81 1xgcA25 TYR 11 HD2 0.02 0.03 0.05 -0.04 7.15 7.21 1xgcA25 TYR 11 HE2 0.01 -0.00 0.02 -0.04 6.85 6.83 1xgcA25 SER 12 H 0.22 0.13 -0.00 -0.55 8.46 8.26 1xgcA25 SER 12 HA -0.09 0.12 0.60 -0.75 4.49 4.36 1xgcA25 SER 12 HB2 -0.60 -0.01 0.06 -0.04 3.95 3.35 1xgcA25 SER 12 HB3 -0.18 -0.07 0.05 -0.04 3.93 3.69 1xgcA25 CYS 13 H -0.01 0.30 0.20 -0.55 8.50 8.45 1xgcA25 CYS 13 HA 0.05 0.10 0.39 -0.75 4.58 4.37 1xgcA25 CYS 13 HB2 -0.02 0.03 0.20 -0.04 2.97 3.15 1xgcA25 CYS 13 HB3 -0.00 0.05 0.13 -0.04 2.97 3.10