============================================================================= 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 5.182 -1.187 4.624 -99.200 -91.000 TYR 11 0.840 -1.056 -1.009 0.054 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xgbA1 GLU 1 HA -0.06 -0.06 0.19 -0.75 4.29 3.61 1xgbA1 GLU 1 HB2 0.00 -0.01 0.03 -0.04 2.09 2.07 1xgbA1 GLU 1 HB3 0.01 -0.03 0.02 -0.04 1.99 1.94 1xgbA1 GLU 1 HG2 0.07 0.08 -0.16 -0.04 2.34 2.29 1xgbA1 GLU 1 HG3 0.05 -0.03 0.01 -0.04 2.34 2.32 1xgbA1 CYS 2 H -0.01 0.14 0.05 -0.55 8.50 8.13 1xgbA1 CYS 2 HA 0.04 0.14 0.29 -0.75 4.58 4.29 1xgbA1 CYS 2 HB2 -0.00 0.01 0.13 -0.04 2.97 3.07 1xgbA1 CYS 2 HB3 0.02 -0.02 -0.02 -0.04 2.97 2.91 1xgbA1 CYS 3 H 0.12 0.25 0.05 -0.55 8.50 8.37 1xgbA1 CYS 3 HA 0.28 -0.16 0.39 -0.75 4.58 4.34 1xgbA1 CYS 3 HB2 0.05 0.12 -0.29 -0.04 2.97 2.81 1xgbA1 CYS 3 HB3 0.06 -0.09 0.18 -0.04 2.97 3.08 1xgbA1 ASN 4 H -0.29 0.31 -0.27 -0.55 8.53 7.73 1xgbA1 ASN 4 HA -0.14 0.28 0.63 -0.75 4.76 4.78 1xgbA1 ASN 4 HB2 -0.22 -0.02 -0.08 -0.04 2.88 2.52 1xgbA1 ASN 4 HB3 -0.16 0.13 -0.22 -0.04 2.79 2.51 1xgbA1 ASN 4 HD21 -0.18 -0.07 0.02 -0.04 7.03 6.76 1xgbA1 ASN 4 HD22 -0.15 0.03 -0.06 -0.04 7.74 7.53 1xgbA1 PRO 5 HA -0.09 0.11 0.40 -0.51 4.44 4.35 1xgbA1 PRO 5 HB2 -0.03 0.06 0.01 -0.04 2.28 2.29 1xgbA1 PRO 5 HB3 -0.05 0.04 0.10 -0.04 2.02 2.06 1xgbA1 PRO 5 HG2 -0.01 0.04 0.05 -0.04 2.03 2.07 1xgbA1 PRO 5 HG3 -0.03 0.05 0.07 -0.04 2.03 2.08 1xgbA1 PRO 5 HD2 0.02 -0.08 0.15 -0.04 3.68 3.73 1xgbA1 PRO 5 HD3 -0.10 0.17 0.36 -0.04 3.65 4.04 1xgbA1 ALA 6 H 0.02 -0.02 -0.29 -0.55 8.40 7.56 1xgbA1 ALA 6 HA 0.02 0.31 0.60 -0.75 4.34 4.51 1xgbA1 ALA 6 HB3 0.00 0.03 0.01 -0.04 1.41 1.41 1xgbA1 CYS 7 H 0.12 0.23 -0.13 -0.55 8.50 8.17 1xgbA1 CYS 7 HA 0.13 -0.19 0.35 -0.75 4.58 4.12 1xgbA1 CYS 7 HB2 -0.08 0.19 0.02 -0.04 2.97 3.05 1xgbA1 CYS 7 HB3 -0.01 -0.00 0.18 -0.04 2.97 3.10 1xgbA1 GLY 8 H 0.25 -0.04 -0.67 -0.55 8.43 7.43 1xgbA1 GLY 8 HA2 -0.09 0.15 0.34 -0.51 4.01 3.90 1xgbA1 GLY 8 HA3 0.08 0.01 0.25 -0.51 4.01 3.84 1xgbA1 ARG 9 H -0.68 0.07 -0.15 -0.55 8.46 7.15 1xgbA1 ARG 9 HA -0.17 0.22 0.65 -0.75 4.34 4.30 1xgbA1 ARG 9 HB2 -0.80 -0.02 -0.05 -0.04 1.90 0.99 1xgbA1 ARG 9 HB3 -0.22 0.04 0.09 -0.04 1.80 1.67 1xgbA1 ARG 9 HG2 -0.06 -0.09 -0.06 -0.04 1.67 1.42 1xgbA1 ARG 9 HG3 -0.04 0.02 -0.02 -0.04 1.67 1.59 1xgbA1 ARG 9 HD2 -0.05 0.03 -0.04 -0.04 3.22 3.11 1xgbA1 ARG 9 HD3 -0.08 0.11 -0.41 -0.04 3.22 2.80 1xgbA1 HIS 10 H -0.61 0.10 -1.20 -0.55 8.41 6.15 1xgbA1 HIS 10 HA -0.06 -0.10 0.33 -0.75 4.63 4.04 1xgbA1 HIS 10 HB2 -0.10 0.12 -0.02 -0.04 3.26 3.22 1xgbA1 HIS 10 HB3 -0.05 -0.03 0.11 -0.04 3.20 3.19 1xgbA1 HIS 10 HD2 -0.08 -0.05 -0.20 -0.04 6.97 6.59 1xgbA1 HIS 10 HE1 -0.01 -0.07 0.03 -0.04 7.75 7.65 1xgbA1 TYR 11 H -0.06 -0.17 -0.01 -0.55 8.29 7.49 1xgbA1 TYR 11 HA 0.02 0.11 0.33 -0.75 4.56 4.27 1xgbA1 TYR 11 HB2 -0.00 -0.20 0.23 -0.04 3.06 3.05 1xgbA1 TYR 11 HB3 0.00 0.17 0.21 -0.04 2.98 3.32 1xgbA1 TYR 11 HD2 -0.03 -0.10 0.01 -0.04 7.15 6.99 1xgbA1 TYR 11 HE2 -0.04 -0.13 -0.08 -0.04 6.85 6.56 1xgbA1 SER 12 H 0.15 0.09 0.12 -0.55 8.46 8.27 1xgbA1 SER 12 HA 0.06 0.15 0.57 -0.75 4.49 4.51 1xgbA1 SER 12 HB2 0.06 0.02 0.03 -0.04 3.95 4.01 1xgbA1 SER 12 HB3 0.04 -0.06 0.08 -0.04 3.93 3.94 1xgbA1 CYS 13 H 0.04 0.12 0.04 -0.55 8.50 8.14 1xgbA1 CYS 13 HA 0.03 0.11 0.22 -0.75 4.58 4.18 1xgbA1 CYS 13 HB2 0.04 0.08 -0.28 -0.04 2.97 2.77 1xgbA1 CYS 13 HB3 0.03 0.03 -0.09 -0.04 2.97 2.90