============================================================================= 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 5.291 -0.676 4.711 -99.200 -91.000 TYR 11 0.840 -0.731 -1.213 -0.042 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xgbA9 GLU 1 HA -0.05 -0.11 0.17 -0.75 4.29 3.54 1xgbA9 GLU 1 HB2 -0.01 0.01 0.04 -0.04 2.09 2.09 1xgbA9 GLU 1 HB3 -0.01 -0.09 -0.12 -0.04 1.99 1.73 1xgbA9 GLU 1 HG2 -0.04 -0.00 0.01 -0.04 2.34 2.26 1xgbA9 GLU 1 HG3 -0.11 -0.03 0.02 -0.04 2.34 2.18 1xgbA9 CYS 2 H -0.03 0.08 -0.16 -0.55 8.50 7.84 1xgbA9 CYS 2 HA 0.04 0.30 0.48 -0.75 4.58 4.65 1xgbA9 CYS 2 HB2 0.01 0.16 -0.26 -0.04 2.97 2.83 1xgbA9 CYS 2 HB3 0.01 -0.00 0.03 -0.04 2.97 2.96 1xgbA9 CYS 3 H 0.12 0.49 -0.02 -0.55 8.50 8.55 1xgbA9 CYS 3 HA 0.25 -0.11 0.36 -0.75 4.58 4.33 1xgbA9 CYS 3 HB2 0.05 0.18 -0.23 -0.04 2.97 2.93 1xgbA9 CYS 3 HB3 0.06 -0.08 0.14 -0.04 2.97 3.05 1xgbA9 ASN 4 H -0.01 0.07 -0.17 -0.55 8.53 7.88 1xgbA9 ASN 4 HA -0.08 0.35 0.64 -0.75 4.76 4.92 1xgbA9 ASN 4 HB2 -0.24 0.09 -0.03 -0.04 2.88 2.66 1xgbA9 ASN 4 HB3 -0.12 0.09 -0.05 -0.04 2.79 2.66 1xgbA9 ASN 4 HD21 -0.73 0.07 0.07 -0.04 7.03 6.40 1xgbA9 ASN 4 HD22 -0.62 0.01 0.04 -0.04 7.74 7.14 1xgbA9 PRO 5 HA -0.05 0.10 0.43 -0.51 4.44 4.41 1xgbA9 PRO 5 HB2 -0.01 0.08 0.04 -0.04 2.28 2.35 1xgbA9 PRO 5 HB3 -0.03 0.04 0.11 -0.04 2.02 2.09 1xgbA9 PRO 5 HG2 0.01 0.06 0.03 -0.04 2.03 2.08 1xgbA9 PRO 5 HG3 -0.02 0.06 0.07 -0.04 2.03 2.10 1xgbA9 PRO 5 HD2 0.08 -0.07 0.12 -0.04 3.68 3.77 1xgbA9 PRO 5 HD3 -0.06 0.18 0.41 -0.04 3.65 4.14 1xgbA9 ALA 6 H 0.10 -0.05 -0.36 -0.55 8.40 7.54 1xgbA9 ALA 6 HA 0.04 0.30 0.52 -0.75 4.34 4.44 1xgbA9 ALA 6 HB3 0.02 0.04 -0.00 -0.04 1.41 1.42 1xgbA9 CYS 7 H 0.18 -0.00 -0.26 -0.55 8.50 7.87 1xgbA9 CYS 7 HA 0.03 -0.26 0.32 -0.75 4.58 3.92 1xgbA9 CYS 7 HB2 0.00 0.12 -0.26 -0.04 2.97 2.79 1xgbA9 CYS 7 HB3 -0.10 0.08 0.20 -0.04 2.97 3.11 1xgbA9 GLY 8 H 0.20 -0.02 -0.42 -0.55 8.43 7.64 1xgbA9 GLY 8 HA2 -0.16 0.19 0.39 -0.51 4.01 3.92 1xgbA9 GLY 8 HA3 -0.01 0.02 0.25 -0.51 4.01 3.76 1xgbA9 ARG 9 H -0.86 0.03 -0.12 -0.55 8.46 6.96 1xgbA9 ARG 9 HA -0.19 0.24 0.63 -0.75 4.34 4.27 1xgbA9 ARG 9 HB2 -0.62 -0.04 -0.04 -0.04 1.90 1.16 1xgbA9 ARG 9 HB3 -0.15 0.06 0.09 -0.04 1.80 1.75 1xgbA9 ARG 9 HG2 -0.02 -0.12 -0.08 -0.04 1.67 1.41 1xgbA9 ARG 9 HG3 0.07 0.03 -0.02 -0.04 1.67 1.70 1xgbA9 ARG 9 HD2 0.01 -0.00 -0.07 -0.04 3.22 3.12 1xgbA9 ARG 9 HD3 -0.02 0.02 -0.02 -0.04 3.22 3.16 1xgbA9 HIS 10 H -0.77 0.09 -1.30 -0.55 8.41 5.89 1xgbA9 HIS 10 HA -0.15 -0.05 0.29 -0.75 4.63 3.96 1xgbA9 HIS 10 HB2 -0.12 0.11 -0.08 -0.04 3.26 3.13 1xgbA9 HIS 10 HB3 -0.08 -0.00 0.10 -0.04 3.20 3.18 1xgbA9 HIS 10 HD2 -0.10 -0.06 -0.21 -0.04 6.97 6.56 1xgbA9 HIS 10 HE1 -0.03 -0.06 0.03 -0.04 7.75 7.65 1xgbA9 TYR 11 H -0.44 -0.22 -0.06 -0.55 8.29 7.03 1xgbA9 TYR 11 HA 0.02 0.16 0.31 -0.75 4.56 4.29 1xgbA9 TYR 11 HB2 -0.00 -0.22 0.08 -0.04 3.06 2.88 1xgbA9 TYR 11 HB3 0.00 0.07 0.10 -0.04 2.98 3.11 1xgbA9 TYR 11 HD2 -0.02 -0.09 -0.01 -0.04 7.15 6.99 1xgbA9 TYR 11 HE2 -0.03 -0.10 -0.10 -0.04 6.85 6.57 1xgbA9 SER 12 H 0.15 0.06 0.10 -0.55 8.46 8.23 1xgbA9 SER 12 HA 0.06 0.15 0.39 -0.75 4.49 4.33 1xgbA9 SER 12 HB2 0.05 0.03 0.12 -0.04 3.95 4.10 1xgbA9 SER 12 HB3 0.05 0.05 0.01 -0.04 3.93 4.00 1xgbA9 CYS 13 H 0.04 0.13 0.07 -0.55 8.50 8.19 1xgbA9 CYS 13 HA 0.03 0.05 0.20 -0.75 4.58 4.10 1xgbA9 CYS 13 HB2 0.02 0.01 -0.05 -0.04 2.97 2.92 1xgbA9 CYS 13 HB3 0.03 0.18 -0.04 -0.04 2.97 3.11