============================================================================= 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 5.158 -0.665 4.849 -99.200 -91.000 TYR 11 0.840 -0.714 -1.334 -0.019 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xgbA7 GLU 1 HA -0.04 -0.10 0.18 -0.75 4.29 3.58 1xgbA7 GLU 1 HB2 -0.00 0.00 0.03 -0.04 2.09 2.08 1xgbA7 GLU 1 HB3 -0.01 -0.09 -0.12 -0.04 1.99 1.73 1xgbA7 GLU 1 HG2 -0.04 -0.00 0.01 -0.04 2.34 2.26 1xgbA7 GLU 1 HG3 -0.08 -0.02 0.02 -0.04 2.34 2.22 1xgbA7 CYS 2 H -0.03 0.10 -0.12 -0.55 8.50 7.91 1xgbA7 CYS 2 HA 0.04 0.29 0.49 -0.75 4.58 4.65 1xgbA7 CYS 2 HB2 0.01 0.15 -0.28 -0.04 2.97 2.81 1xgbA7 CYS 2 HB3 0.01 -0.00 0.02 -0.04 2.97 2.95 1xgbA7 CYS 3 H 0.11 0.55 -0.00 -0.55 8.50 8.61 1xgbA7 CYS 3 HA 0.24 -0.10 0.33 -0.75 4.58 4.30 1xgbA7 CYS 3 HB2 0.05 0.16 -0.25 -0.04 2.97 2.89 1xgbA7 CYS 3 HB3 0.06 -0.08 0.14 -0.04 2.97 3.04 1xgbA7 ASN 4 H -0.01 0.07 -0.26 -0.55 8.53 7.78 1xgbA7 ASN 4 HA -0.09 0.34 0.63 -0.75 4.76 4.89 1xgbA7 ASN 4 HB2 -0.22 0.08 -0.03 -0.04 2.88 2.67 1xgbA7 ASN 4 HB3 -0.11 0.09 -0.04 -0.04 2.79 2.69 1xgbA7 ASN 4 HD21 -0.45 0.07 0.01 -0.04 7.03 6.62 1xgbA7 ASN 4 HD22 -0.32 0.01 0.03 -0.04 7.74 7.42 1xgbA7 PRO 5 HA -0.07 0.10 0.42 -0.51 4.44 4.38 1xgbA7 PRO 5 HB2 -0.02 0.08 0.02 -0.04 2.28 2.33 1xgbA7 PRO 5 HB3 -0.05 0.04 0.10 -0.04 2.02 2.08 1xgbA7 PRO 5 HG2 0.01 0.05 0.05 -0.04 2.03 2.10 1xgbA7 PRO 5 HG3 -0.03 0.07 0.08 -0.04 2.03 2.11 1xgbA7 PRO 5 HD2 0.09 -0.12 0.09 -0.04 3.68 3.70 1xgbA7 PRO 5 HD3 -0.12 0.20 0.46 -0.04 3.65 4.15 1xgbA7 ALA 6 H 0.09 -0.06 -0.24 -0.55 8.40 7.65 1xgbA7 ALA 6 HA 0.03 0.31 0.58 -0.75 4.34 4.51 1xgbA7 ALA 6 HB3 0.01 0.03 0.01 -0.04 1.41 1.43 1xgbA7 CYS 7 H 0.18 0.08 -0.28 -0.55 8.50 7.93 1xgbA7 CYS 7 HA 0.03 -0.25 0.31 -0.75 4.58 3.92 1xgbA7 CYS 7 HB2 -0.01 0.11 -0.25 -0.04 2.97 2.78 1xgbA7 CYS 7 HB3 -0.14 0.09 0.20 -0.04 2.97 3.07 1xgbA7 GLY 8 H 0.20 -0.03 -0.46 -0.55 8.43 7.59 1xgbA7 GLY 8 HA2 -0.15 0.19 0.39 -0.51 4.01 3.92 1xgbA7 GLY 8 HA3 -0.01 0.01 0.25 -0.51 4.01 3.75 1xgbA7 ARG 9 H -0.82 0.01 -0.14 -0.55 8.46 6.97 1xgbA7 ARG 9 HA -0.17 0.24 0.63 -0.75 4.34 4.28 1xgbA7 ARG 9 HB2 -0.78 -0.05 -0.06 -0.04 1.90 0.97 1xgbA7 ARG 9 HB3 -0.19 0.06 0.07 -0.04 1.80 1.71 1xgbA7 ARG 9 HG2 -0.03 -0.12 -0.11 -0.04 1.67 1.36 1xgbA7 ARG 9 HG3 0.05 0.02 -0.03 -0.04 1.67 1.68 1xgbA7 ARG 9 HD2 -0.06 0.12 -0.17 -0.04 3.22 3.07 1xgbA7 ARG 9 HD3 0.00 -0.00 -0.08 -0.04 3.22 3.10 1xgbA7 HIS 10 H -0.74 -0.01 -1.17 -0.55 8.41 5.94 1xgbA7 HIS 10 HA -0.14 -0.07 0.30 -0.75 4.63 3.97 1xgbA7 HIS 10 HB2 -0.12 0.13 -0.05 -0.04 3.26 3.18 1xgbA7 HIS 10 HB3 -0.07 -0.00 0.10 -0.04 3.20 3.18 1xgbA7 HIS 10 HD2 -0.10 -0.05 -0.25 -0.04 6.97 6.52 1xgbA7 HIS 10 HE1 -0.03 -0.07 0.03 -0.04 7.75 7.64 1xgbA7 TYR 11 H -0.40 -0.21 -0.06 -0.55 8.29 7.07 1xgbA7 TYR 11 HA 0.02 0.16 0.29 -0.75 4.56 4.27 1xgbA7 TYR 11 HB2 -0.00 -0.20 0.06 -0.04 3.06 2.87 1xgbA7 TYR 11 HB3 0.00 0.06 0.11 -0.04 2.98 3.10 1xgbA7 TYR 11 HD2 -0.02 -0.09 -0.04 -0.04 7.15 6.96 1xgbA7 TYR 11 HE2 -0.04 -0.14 -0.13 -0.04 6.85 6.50 1xgbA7 SER 12 H 0.15 0.06 0.10 -0.55 8.46 8.22 1xgbA7 SER 12 HA 0.06 0.14 0.38 -0.75 4.49 4.31 1xgbA7 SER 12 HB2 0.05 0.03 0.01 -0.04 3.95 4.01 1xgbA7 SER 12 HB3 0.04 0.01 0.09 -0.04 3.93 4.03 1xgbA7 CYS 13 H 0.04 0.13 0.08 -0.55 8.50 8.20 1xgbA7 CYS 13 HA 0.03 0.05 0.20 -0.75 4.58 4.11 1xgbA7 CYS 13 HB2 0.02 0.02 -0.04 -0.04 2.97 2.94 1xgbA7 CYS 13 HB3 0.03 0.18 -0.03 -0.04 2.97 3.12