============================================================================= 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 4.400 3.441 4.437 -99.200 -91.000 TYR 11 0.840 -0.913 -0.993 0.581 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xgbA15 GLU 1 HA -0.03 -0.10 0.12 -0.75 4.29 3.52 1xgbA15 GLU 1 HB2 -0.03 0.01 0.00 -0.04 2.09 2.03 1xgbA15 GLU 1 HB3 -0.01 -0.05 -0.05 -0.04 1.99 1.84 1xgbA15 GLU 1 HG2 -0.01 -0.01 0.05 -0.04 2.34 2.33 1xgbA15 GLU 1 HG3 -0.01 0.18 0.14 -0.04 2.34 2.60 1xgbA15 CYS 2 H 0.02 0.11 -0.23 -0.55 8.50 7.85 1xgbA15 CYS 2 HA 0.03 -0.09 0.23 -0.75 4.58 4.00 1xgbA15 CYS 2 HB2 -0.00 0.23 -0.24 -0.04 2.97 2.91 1xgbA15 CYS 2 HB3 0.01 0.03 0.01 -0.04 2.97 2.98 1xgbA15 CYS 3 H 0.12 0.10 -0.02 -0.55 8.50 8.15 1xgbA15 CYS 3 HA 0.28 -0.19 0.36 -0.75 4.58 4.29 1xgbA15 CYS 3 HB2 0.05 0.18 -0.21 -0.04 2.97 2.95 1xgbA15 CYS 3 HB3 0.08 -0.01 0.07 -0.04 2.97 3.07 1xgbA15 ASN 4 H 0.09 0.01 -0.35 -0.55 8.53 7.73 1xgbA15 ASN 4 HA -0.06 0.33 0.73 -0.75 4.76 5.01 1xgbA15 ASN 4 HB2 -0.21 -0.01 -0.06 -0.04 2.88 2.55 1xgbA15 ASN 4 HB3 -0.11 0.36 -0.14 -0.04 2.79 2.86 1xgbA15 ASN 4 HD21 -0.37 0.00 -0.03 -0.04 7.03 6.60 1xgbA15 ASN 4 HD22 -0.43 -0.09 -0.01 -0.04 7.74 7.17 1xgbA15 PRO 5 HA -0.03 0.17 0.42 -0.51 4.44 4.48 1xgbA15 PRO 5 HB2 0.01 0.06 0.03 -0.04 2.28 2.34 1xgbA15 PRO 5 HB3 -0.02 0.05 0.10 -0.04 2.02 2.11 1xgbA15 PRO 5 HG2 0.03 0.04 0.02 -0.04 2.03 2.07 1xgbA15 PRO 5 HG3 -0.00 0.06 0.06 -0.04 2.03 2.11 1xgbA15 PRO 5 HD2 0.11 -0.09 0.11 -0.04 3.68 3.77 1xgbA15 PRO 5 HD3 -0.05 0.19 0.39 -0.04 3.65 4.14 1xgbA15 ALA 6 H 0.18 -0.04 -0.41 -0.55 8.40 7.59 1xgbA15 ALA 6 HA 0.08 0.29 0.46 -0.75 4.34 4.42 1xgbA15 ALA 6 HB3 0.05 0.04 -0.02 -0.04 1.41 1.44 1xgbA15 CYS 7 H 0.29 -0.03 -0.27 -0.55 8.50 7.94 1xgbA15 CYS 7 HA -0.06 -0.20 0.32 -0.75 4.58 3.89 1xgbA15 CYS 7 HB2 0.04 0.17 -0.27 -0.04 2.97 2.87 1xgbA15 CYS 7 HB3 -0.01 0.08 0.22 -0.04 2.97 3.22 1xgbA15 GLY 8 H 0.28 -0.01 -0.45 -0.55 8.43 7.70 1xgbA15 GLY 8 HA2 0.00 0.17 0.33 -0.51 4.01 4.01 1xgbA15 GLY 8 HA3 0.09 0.03 0.24 -0.51 4.01 3.85 1xgbA15 ARG 9 H -0.73 0.03 -0.16 -0.55 8.46 7.04 1xgbA15 ARG 9 HA -0.12 0.23 0.63 -0.75 4.34 4.32 1xgbA15 ARG 9 HB2 -0.23 -0.03 -0.12 -0.04 1.90 1.49 1xgbA15 ARG 9 HB3 -0.05 0.06 0.08 -0.04 1.80 1.84 1xgbA15 ARG 9 HG2 0.11 -0.11 -0.06 -0.04 1.67 1.57 1xgbA15 ARG 9 HG3 0.14 0.03 -0.03 -0.04 1.67 1.77 1xgbA15 ARG 9 HD2 0.05 0.00 -0.07 -0.04 3.22 3.16 1xgbA15 ARG 9 HD3 0.01 0.04 -0.04 -0.04 3.22 3.18 1xgbA15 HIS 10 H -0.50 0.06 -0.99 -0.55 8.41 6.43 1xgbA15 HIS 10 HA -0.24 -0.08 0.32 -0.75 4.63 3.88 1xgbA15 HIS 10 HB2 -0.12 0.05 -0.03 -0.04 3.26 3.12 1xgbA15 HIS 10 HB3 -0.14 0.15 -0.32 -0.04 3.20 2.85 1xgbA15 HIS 10 HD2 -0.05 -0.02 0.01 -0.04 6.97 6.87 1xgbA15 HIS 10 HE1 -0.02 -0.03 -0.01 -0.04 7.75 7.64 1xgbA15 TYR 11 H -0.57 -0.15 0.00 -0.55 8.29 7.02 1xgbA15 TYR 11 HA -0.09 0.19 0.37 -0.75 4.56 4.28 1xgbA15 TYR 11 HB2 -0.06 -0.20 -0.06 -0.04 3.06 2.69 1xgbA15 TYR 11 HB3 -0.05 0.16 0.04 -0.04 2.98 3.09 1xgbA15 TYR 11 HD2 -0.02 -0.07 -0.01 -0.04 7.15 7.01 1xgbA15 TYR 11 HE2 0.00 -0.13 -0.17 -0.04 6.85 6.51 1xgbA15 SER 12 H 0.05 0.17 0.16 -0.55 8.46 8.30 1xgbA15 SER 12 HA -0.09 0.11 0.74 -0.75 4.49 4.49 1xgbA15 SER 12 HB2 -0.03 0.07 0.07 -0.04 3.95 4.03 1xgbA15 SER 12 HB3 0.00 0.01 0.14 -0.04 3.93 4.04 1xgbA15 CYS 13 H -0.03 0.17 0.08 -0.55 8.50 8.18 1xgbA15 CYS 13 HA -0.00 0.15 0.22 -0.75 4.58 4.20 1xgbA15 CYS 13 HB2 0.00 0.11 -0.01 -0.04 2.97 3.03 1xgbA15 CYS 13 HB3 0.00 -0.08 -0.13 -0.04 2.97 2.72