============================================================================= 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 4.065 3.786 3.705 -99.200 -91.000 TYR 11 0.840 -0.879 -1.118 0.031 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xgbA11 GLU 1 HA -0.07 -0.03 0.11 -0.75 4.29 3.54 1xgbA11 GLU 1 HB2 -0.01 -0.06 0.06 -0.04 2.09 2.04 1xgbA11 GLU 1 HB3 -0.02 0.02 0.03 -0.04 1.99 1.98 1xgbA11 GLU 1 HG2 -0.01 0.01 -0.06 -0.04 2.34 2.24 1xgbA11 GLU 1 HG3 -0.02 0.01 -0.05 -0.04 2.34 2.24 1xgbA11 CYS 2 H -0.03 0.31 -0.02 -0.55 8.50 8.21 1xgbA11 CYS 2 HA 0.00 0.33 0.67 -0.75 4.58 4.83 1xgbA11 CYS 2 HB2 -0.01 -0.00 0.05 -0.04 2.97 2.96 1xgbA11 CYS 2 HB3 -0.01 0.03 0.13 -0.04 2.97 3.08 1xgbA11 CYS 3 H 0.06 0.58 0.06 -0.55 8.50 8.66 1xgbA11 CYS 3 HA 0.26 -0.15 0.34 -0.75 4.58 4.27 1xgbA11 CYS 3 HB2 0.04 0.11 -0.34 -0.04 2.97 2.75 1xgbA11 CYS 3 HB3 0.07 -0.07 0.18 -0.04 2.97 3.11 1xgbA11 ASN 4 H -0.15 0.12 -0.40 -0.55 8.53 7.56 1xgbA11 ASN 4 HA -0.13 0.31 0.57 -0.75 4.76 4.76 1xgbA11 ASN 4 HB2 -0.24 0.03 -0.09 -0.04 2.88 2.55 1xgbA11 ASN 4 HB3 -0.15 0.12 -0.17 -0.04 2.79 2.55 1xgbA11 ASN 4 HD21 -0.31 -0.01 -0.01 -0.04 7.03 6.67 1xgbA11 ASN 4 HD22 -0.31 0.03 -0.07 -0.04 7.74 7.35 1xgbA11 PRO 5 HA -0.09 0.10 0.39 -0.51 4.44 4.33 1xgbA11 PRO 5 HB2 -0.02 0.08 0.00 -0.04 2.28 2.30 1xgbA11 PRO 5 HB3 -0.05 0.04 0.09 -0.04 2.02 2.06 1xgbA11 PRO 5 HG2 0.02 0.05 0.05 -0.04 2.03 2.11 1xgbA11 PRO 5 HG3 -0.02 0.06 0.07 -0.04 2.03 2.10 1xgbA11 PRO 5 HD2 0.09 -0.12 0.06 -0.04 3.68 3.67 1xgbA11 PRO 5 HD3 -0.11 0.20 0.47 -0.04 3.65 4.17 1xgbA11 ALA 6 H 0.08 -0.04 -0.21 -0.55 8.40 7.68 1xgbA11 ALA 6 HA 0.05 0.32 0.64 -0.75 4.34 4.59 1xgbA11 ALA 6 HB3 0.04 0.03 0.02 -0.04 1.41 1.45 1xgbA11 CYS 7 H 0.17 0.26 -0.19 -0.55 8.50 8.19 1xgbA11 CYS 7 HA 0.20 -0.21 0.30 -0.75 4.58 4.13 1xgbA11 CYS 7 HB2 0.07 0.21 0.02 -0.04 2.97 3.22 1xgbA11 CYS 7 HB3 0.08 0.01 0.18 -0.04 2.97 3.19 1xgbA11 GLY 8 H 0.38 -0.09 -0.74 -0.55 8.43 7.44 1xgbA11 GLY 8 HA2 0.09 0.14 0.28 -0.51 4.01 4.01 1xgbA11 GLY 8 HA3 0.24 -0.00 0.22 -0.51 4.01 3.96 1xgbA11 ARG 9 H -0.59 0.07 -0.19 -0.55 8.46 7.20 1xgbA11 ARG 9 HA -0.13 0.21 0.67 -0.75 4.34 4.34 1xgbA11 ARG 9 HB2 -0.53 -0.01 -0.05 -0.04 1.90 1.27 1xgbA11 ARG 9 HB3 -0.15 0.04 0.10 -0.04 1.80 1.75 1xgbA11 ARG 9 HG2 -0.03 0.08 -0.15 -0.04 1.67 1.53 1xgbA11 ARG 9 HG3 0.01 -0.14 -0.12 -0.04 1.67 1.38 1xgbA11 ARG 9 HD2 0.08 -0.00 -0.04 -0.04 3.22 3.21 1xgbA11 ARG 9 HD3 0.10 0.00 -0.03 -0.04 3.22 3.25 1xgbA11 HIS 10 H -0.23 0.21 -1.17 -0.55 8.41 6.67 1xgbA11 HIS 10 HA -0.10 -0.09 0.32 -0.75 4.63 4.00 1xgbA11 HIS 10 HB2 -0.08 0.03 -0.01 -0.04 3.26 3.16 1xgbA11 HIS 10 HB3 -0.13 0.10 -0.33 -0.04 3.20 2.80 1xgbA11 HIS 10 HD2 -0.02 -0.02 -0.00 -0.04 6.97 6.87 1xgbA11 HIS 10 HE1 -0.02 -0.06 -0.02 -0.04 7.75 7.61 1xgbA11 TYR 11 H -0.09 -0.15 0.01 -0.55 8.29 7.51 1xgbA11 TYR 11 HA -0.11 0.20 0.53 -0.75 4.56 4.42 1xgbA11 TYR 11 HB2 -0.06 -0.22 0.10 -0.04 3.06 2.84 1xgbA11 TYR 11 HB3 -0.06 0.11 0.16 -0.04 2.98 3.15 1xgbA11 TYR 11 HD2 -0.02 -0.10 -0.09 -0.04 7.15 6.90 1xgbA11 TYR 11 HE2 -0.00 -0.11 -0.14 -0.04 6.85 6.56 1xgbA11 SER 12 H 0.08 0.09 0.20 -0.55 8.46 8.28 1xgbA11 SER 12 HA -0.07 0.11 0.42 -0.75 4.49 4.19 1xgbA11 SER 12 HB2 0.00 0.01 0.15 -0.04 3.95 4.06 1xgbA11 SER 12 HB3 0.01 0.11 0.09 -0.04 3.93 4.10 1xgbA11 CYS 13 H -0.02 0.11 0.07 -0.55 8.50 8.12 1xgbA11 CYS 13 HA -0.00 0.04 0.18 -0.75 4.58 4.05 1xgbA11 CYS 13 HB2 -0.00 -0.01 -0.14 -0.04 2.97 2.78 1xgbA11 CYS 13 HB3 -0.00 0.16 -0.37 -0.04 2.97 2.72