============================================================================= 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 5.382 -1.041 4.440 -99.200 -91.000 TYR 11 0.840 -1.067 -0.965 0.108 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xgbA24 GLU 1 HA -0.00 -0.15 0.07 -0.75 4.29 3.46 1xgbA24 GLU 1 HB2 0.01 -0.10 -0.06 -0.04 2.09 1.90 1xgbA24 GLU 1 HB3 -0.00 0.00 -0.01 -0.04 1.99 1.94 1xgbA24 GLU 1 HG2 -0.02 0.01 -0.03 -0.04 2.34 2.25 1xgbA24 GLU 1 HG3 -0.02 0.05 -0.28 -0.04 2.34 2.06 1xgbA24 CYS 2 H 0.04 0.05 -0.18 -0.55 8.50 7.85 1xgbA24 CYS 2 HA 0.04 0.13 0.41 -0.75 4.58 4.42 1xgbA24 CYS 2 HB2 -0.00 0.09 -0.40 -0.04 2.97 2.61 1xgbA24 CYS 2 HB3 0.00 0.05 0.11 -0.04 2.97 3.09 1xgbA24 CYS 3 H 0.12 0.26 -0.05 -0.55 8.50 8.29 1xgbA24 CYS 3 HA 0.27 -0.18 0.35 -0.75 4.58 4.27 1xgbA24 CYS 3 HB2 0.04 0.18 -0.26 -0.04 2.97 2.90 1xgbA24 CYS 3 HB3 0.06 -0.08 0.15 -0.04 2.97 3.06 1xgbA24 ASN 4 H -0.40 0.01 -0.28 -0.55 8.53 7.31 1xgbA24 ASN 4 HA -0.18 0.32 0.71 -0.75 4.76 4.86 1xgbA24 ASN 4 HB2 -0.29 -0.03 -0.06 -0.04 2.88 2.46 1xgbA24 ASN 4 HB3 -0.19 0.37 -0.11 -0.04 2.79 2.82 1xgbA24 ASN 4 HD21 -0.41 0.01 -0.04 -0.04 7.03 6.55 1xgbA24 ASN 4 HD22 -0.38 -0.09 -0.01 -0.04 7.74 7.23 1xgbA24 PRO 5 HA -0.11 0.15 0.41 -0.51 4.44 4.39 1xgbA24 PRO 5 HB2 -0.03 0.07 0.02 -0.04 2.28 2.29 1xgbA24 PRO 5 HB3 -0.06 0.05 0.10 -0.04 2.02 2.07 1xgbA24 PRO 5 HG2 -0.01 0.04 0.04 -0.04 2.03 2.06 1xgbA24 PRO 5 HG3 -0.03 0.06 0.07 -0.04 2.03 2.09 1xgbA24 PRO 5 HD2 0.02 -0.10 0.11 -0.04 3.68 3.67 1xgbA24 PRO 5 HD3 -0.08 0.19 0.41 -0.04 3.65 4.12 1xgbA24 ALA 6 H 0.02 -0.03 -0.31 -0.55 8.40 7.52 1xgbA24 ALA 6 HA 0.02 0.33 0.54 -0.75 4.34 4.47 1xgbA24 ALA 6 HB3 0.01 0.04 0.00 -0.04 1.41 1.42 1xgbA24 CYS 7 H 0.14 0.09 -0.16 -0.55 8.50 8.02 1xgbA24 CYS 7 HA 0.19 -0.19 0.34 -0.75 4.58 4.16 1xgbA24 CYS 7 HB2 0.01 0.19 0.06 -0.04 2.97 3.19 1xgbA24 CYS 7 HB3 0.11 0.01 0.17 -0.04 2.97 3.22 1xgbA24 GLY 8 H 0.26 -0.06 -0.68 -0.55 8.43 7.41 1xgbA24 GLY 8 HA2 -0.09 0.16 0.33 -0.51 4.01 3.90 1xgbA24 GLY 8 HA3 0.07 0.02 0.23 -0.51 4.01 3.83 1xgbA24 ARG 9 H -0.59 0.04 -0.17 -0.55 8.46 7.18 1xgbA24 ARG 9 HA -0.25 0.23 0.63 -0.75 4.34 4.20 1xgbA24 ARG 9 HB2 -1.02 -0.05 -0.05 -0.04 1.90 0.74 1xgbA24 ARG 9 HB3 -0.28 0.05 0.08 -0.04 1.80 1.60 1xgbA24 ARG 9 HG2 -0.07 -0.10 -0.11 -0.04 1.67 1.34 1xgbA24 ARG 9 HG3 -0.05 0.03 -0.03 -0.04 1.67 1.58 1xgbA24 ARG 9 HD2 -0.09 0.12 -0.17 -0.04 3.22 3.03 1xgbA24 ARG 9 HD3 -0.03 -0.00 -0.08 -0.04 3.22 3.07 1xgbA24 HIS 10 H -0.61 0.13 -1.11 -0.55 8.41 6.27 1xgbA24 HIS 10 HA -0.05 -0.06 0.32 -0.75 4.63 4.09 1xgbA24 HIS 10 HB2 -0.10 0.13 -0.01 -0.04 3.26 3.24 1xgbA24 HIS 10 HB3 -0.05 -0.02 0.12 -0.04 3.20 3.21 1xgbA24 HIS 10 HD2 -0.07 -0.04 -0.19 -0.04 6.97 6.63 1xgbA24 HIS 10 HE1 -0.01 -0.06 0.03 -0.04 7.75 7.67 1xgbA24 TYR 11 H -0.09 -0.19 -0.07 -0.55 8.29 7.40 1xgbA24 TYR 11 HA 0.02 0.13 0.27 -0.75 4.56 4.23 1xgbA24 TYR 11 HB2 -0.00 -0.21 0.05 -0.04 3.06 2.87 1xgbA24 TYR 11 HB3 0.00 0.05 0.04 -0.04 2.98 3.03 1xgbA24 TYR 11 HD2 -0.02 -0.08 -0.01 -0.04 7.15 7.00 1xgbA24 TYR 11 HE2 -0.04 -0.11 -0.09 -0.04 6.85 6.57 1xgbA24 SER 12 H 0.15 0.07 0.12 -0.55 8.46 8.25 1xgbA24 SER 12 HA 0.06 0.23 0.50 -0.75 4.49 4.52 1xgbA24 SER 12 HB2 0.06 0.01 0.12 -0.04 3.95 4.10 1xgbA24 SER 12 HB3 0.04 -0.06 0.20 -0.04 3.93 4.07 1xgbA24 CYS 13 H 0.04 0.18 0.08 -0.55 8.50 8.24 1xgbA24 CYS 13 HA 0.02 0.09 0.19 -0.75 4.58 4.13 1xgbA24 CYS 13 HB2 0.03 -0.05 -0.17 -0.04 2.97 2.74 1xgbA24 CYS 13 HB3 0.03 0.15 0.28 -0.04 2.97 3.40