============================================================================= 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 5.020 -0.843 4.917 -99.200 -91.000 TYR 11 0.840 -0.938 -1.128 0.434 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xgbA14 GLU 1 HA -0.02 -0.01 0.19 -0.75 4.29 3.70 1xgbA14 GLU 1 HB2 -0.02 -0.01 0.04 -0.04 2.09 2.06 1xgbA14 GLU 1 HB3 -0.02 -0.03 0.01 -0.04 1.99 1.91 1xgbA14 GLU 1 HG2 0.00 0.02 -0.20 -0.04 2.34 2.12 1xgbA14 GLU 1 HG3 -0.00 -0.00 0.02 -0.04 2.34 2.31 1xgbA14 CYS 2 H -0.02 0.28 -0.02 -0.55 8.50 8.20 1xgbA14 CYS 2 HA 0.06 0.12 0.63 -0.75 4.58 4.64 1xgbA14 CYS 2 HB2 0.01 0.02 -0.16 -0.04 2.97 2.80 1xgbA14 CYS 2 HB3 0.02 0.02 -0.00 -0.04 2.97 2.96 1xgbA14 CYS 3 H 0.14 0.22 -0.06 -0.55 8.50 8.26 1xgbA14 CYS 3 HA 0.28 -0.13 0.35 -0.75 4.58 4.33 1xgbA14 CYS 3 HB2 0.05 0.15 -0.23 -0.04 2.97 2.90 1xgbA14 CYS 3 HB3 0.06 -0.02 0.10 -0.04 2.97 3.07 1xgbA14 ASN 4 H 0.02 0.07 -0.40 -0.55 8.53 7.68 1xgbA14 ASN 4 HA -0.07 0.30 0.65 -0.75 4.76 4.89 1xgbA14 ASN 4 HB2 -0.23 0.02 -0.05 -0.04 2.88 2.59 1xgbA14 ASN 4 HB3 -0.12 0.12 -0.06 -0.04 2.79 2.69 1xgbA14 ASN 4 HD21 -0.52 0.01 -0.01 -0.04 7.03 6.47 1xgbA14 ASN 4 HD22 -0.52 -0.03 -0.03 -0.04 7.74 7.12 1xgbA14 PRO 5 HA -0.05 0.12 0.43 -0.51 4.44 4.44 1xgbA14 PRO 5 HB2 -0.01 0.07 0.05 -0.04 2.28 2.35 1xgbA14 PRO 5 HB3 -0.03 0.04 0.11 -0.04 2.02 2.10 1xgbA14 PRO 5 HG2 0.01 0.04 0.02 -0.04 2.03 2.06 1xgbA14 PRO 5 HG3 -0.02 0.06 0.06 -0.04 2.03 2.09 1xgbA14 PRO 5 HD2 0.08 -0.08 0.12 -0.04 3.68 3.76 1xgbA14 PRO 5 HD3 -0.07 0.19 0.39 -0.04 3.65 4.13 1xgbA14 ALA 6 H 0.14 -0.06 -0.40 -0.55 8.40 7.53 1xgbA14 ALA 6 HA 0.04 0.28 0.50 -0.75 4.34 4.41 1xgbA14 ALA 6 HB3 0.02 0.04 -0.01 -0.04 1.41 1.42 1xgbA14 CYS 7 H 0.22 -0.02 -0.27 -0.55 8.50 7.89 1xgbA14 CYS 7 HA -0.14 -0.19 0.31 -0.75 4.58 3.81 1xgbA14 CYS 7 HB2 -0.04 0.14 -0.25 -0.04 2.97 2.77 1xgbA14 CYS 7 HB3 -0.22 0.08 0.21 -0.04 2.97 3.00 1xgbA14 GLY 8 H 0.13 -0.01 -0.47 -0.55 8.43 7.53 1xgbA14 GLY 8 HA2 -0.17 0.18 0.36 -0.51 4.01 3.87 1xgbA14 GLY 8 HA3 -0.04 0.03 0.24 -0.51 4.01 3.72 1xgbA14 ARG 9 H -0.91 0.01 -0.15 -0.55 8.46 6.86 1xgbA14 ARG 9 HA -0.15 0.24 0.62 -0.75 4.34 4.30 1xgbA14 ARG 9 HB2 -0.39 -0.04 -0.08 -0.04 1.90 1.34 1xgbA14 ARG 9 HB3 -0.09 0.06 0.06 -0.04 1.80 1.79 1xgbA14 ARG 9 HG2 0.02 -0.12 -0.09 -0.04 1.67 1.44 1xgbA14 ARG 9 HG3 0.12 0.03 -0.03 -0.04 1.67 1.75 1xgbA14 ARG 9 HD2 0.02 0.00 -0.08 -0.04 3.22 3.13 1xgbA14 ARG 9 HD3 -0.00 0.02 -0.04 -0.04 3.22 3.17 1xgbA14 HIS 10 H -0.88 0.01 -1.07 -0.55 8.41 5.93 1xgbA14 HIS 10 HA -0.21 -0.08 0.30 -0.75 4.63 3.89 1xgbA14 HIS 10 HB2 -0.13 0.14 -0.04 -0.04 3.26 3.20 1xgbA14 HIS 10 HB3 -0.09 -0.03 0.11 -0.04 3.20 3.16 1xgbA14 HIS 10 HD2 -0.11 -0.04 -0.26 -0.04 6.97 6.52 1xgbA14 HIS 10 HE1 -0.04 -0.06 0.03 -0.04 7.75 7.63 1xgbA14 TYR 11 H -0.75 -0.19 -0.09 -0.55 8.29 6.71 1xgbA14 TYR 11 HA 0.02 0.12 0.23 -0.75 4.56 4.18 1xgbA14 TYR 11 HB2 -0.00 -0.16 -0.12 -0.04 3.06 2.74 1xgbA14 TYR 11 HB3 -0.00 0.15 -0.00 -0.04 2.98 3.08 1xgbA14 TYR 11 HD2 -0.02 -0.07 -0.01 -0.04 7.15 7.01 1xgbA14 TYR 11 HE2 -0.04 -0.13 -0.18 -0.04 6.85 6.45 1xgbA14 SER 12 H 0.14 0.10 0.12 -0.55 8.46 8.27 1xgbA14 SER 12 HA 0.05 0.04 0.53 -0.75 4.49 4.36 1xgbA14 SER 12 HB2 0.05 0.01 0.13 -0.04 3.95 4.10 1xgbA14 SER 12 HB3 0.05 0.02 0.18 -0.04 3.93 4.14 1xgbA14 CYS 13 H 0.04 0.13 0.15 -0.55 8.50 8.28 1xgbA14 CYS 13 HA 0.03 0.09 0.22 -0.75 4.58 4.17 1xgbA14 CYS 13 HB2 0.05 0.50 0.11 -0.04 2.97 3.58 1xgbA14 CYS 13 HB3 0.05 -0.12 -0.07 -0.04 2.97 2.80