============================================================================= 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 5.536 1.864 1.482 -99.200 -91.000 TYR 11 0.840 -1.006 -0.988 0.086 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xgbA22 GLU 1 HA -0.06 -0.06 0.04 -0.75 4.29 3.46 1xgbA22 GLU 1 HB2 0.00 -0.01 0.06 -0.04 2.09 2.10 1xgbA22 GLU 1 HB3 0.03 0.29 0.09 -0.04 1.99 2.35 1xgbA22 GLU 1 HG2 0.06 0.05 0.10 -0.04 2.34 2.51 1xgbA22 GLU 1 HG3 0.12 -0.32 0.15 -0.04 2.34 2.24 1xgbA22 CYS 2 H -0.01 0.29 -0.04 -0.55 8.50 8.19 1xgbA22 CYS 2 HA 0.05 -0.03 0.44 -0.75 4.58 4.29 1xgbA22 CYS 2 HB2 0.00 0.03 0.09 -0.04 2.97 3.05 1xgbA22 CYS 2 HB3 0.02 -0.01 -0.04 -0.04 2.97 2.90 1xgbA22 CYS 3 H 0.11 0.22 -0.04 -0.55 8.50 8.24 1xgbA22 CYS 3 HA 0.28 -0.13 0.31 -0.75 4.58 4.29 1xgbA22 CYS 3 HB2 0.06 0.11 -0.12 -0.04 2.97 2.99 1xgbA22 CYS 3 HB3 0.08 -0.07 0.04 -0.04 2.97 2.99 1xgbA22 ASN 4 H -0.03 0.09 -0.32 -0.55 8.53 7.72 1xgbA22 ASN 4 HA -0.07 0.33 0.79 -0.75 4.76 5.06 1xgbA22 ASN 4 HB2 -0.23 0.02 -0.06 -0.04 2.88 2.56 1xgbA22 ASN 4 HB3 -0.13 0.18 -0.10 -0.04 2.79 2.70 1xgbA22 ASN 4 HD21 -0.69 0.02 -0.04 -0.04 7.03 6.28 1xgbA22 ASN 4 HD22 -0.57 0.03 -0.02 -0.04 7.74 7.14 1xgbA22 PRO 5 HA -0.03 0.13 0.40 -0.51 4.44 4.43 1xgbA22 PRO 5 HB2 0.01 0.07 0.01 -0.04 2.28 2.33 1xgbA22 PRO 5 HB3 -0.02 0.04 0.10 -0.04 2.02 2.10 1xgbA22 PRO 5 HG2 0.03 0.05 0.02 -0.04 2.03 2.09 1xgbA22 PRO 5 HG3 0.01 0.06 0.07 -0.04 2.03 2.12 1xgbA22 PRO 5 HD2 0.12 -0.08 0.08 -0.04 3.68 3.76 1xgbA22 PRO 5 HD3 -0.01 0.19 0.41 -0.04 3.65 4.20 1xgbA22 ALA 6 H 0.13 -0.02 -0.38 -0.55 8.40 7.58 1xgbA22 ALA 6 HA 0.07 0.29 0.44 -0.75 4.34 4.38 1xgbA22 ALA 6 HB3 0.04 0.04 -0.03 -0.04 1.41 1.43 1xgbA22 CYS 7 H 0.24 -0.05 -0.30 -0.55 8.50 7.85 1xgbA22 CYS 7 HA 0.14 -0.22 0.29 -0.75 4.58 4.03 1xgbA22 CYS 7 HB2 0.06 0.13 -0.29 -0.04 2.97 2.83 1xgbA22 CYS 7 HB3 0.03 0.07 0.21 -0.04 2.97 3.24 1xgbA22 GLY 8 H 0.29 -0.01 -0.40 -0.55 8.43 7.77 1xgbA22 GLY 8 HA2 0.01 0.18 0.37 -0.51 4.01 4.07 1xgbA22 GLY 8 HA3 0.07 0.03 0.24 -0.51 4.01 3.84 1xgbA22 ARG 9 H -0.79 0.05 -0.14 -0.55 8.46 7.03 1xgbA22 ARG 9 HA -0.34 0.24 0.64 -0.75 4.34 4.12 1xgbA22 ARG 9 HB2 -0.72 -0.03 0.02 -0.04 1.90 1.13 1xgbA22 ARG 9 HB3 -0.38 0.06 0.10 -0.04 1.80 1.54 1xgbA22 ARG 9 HG2 -0.04 -0.11 -0.11 -0.04 1.67 1.37 1xgbA22 ARG 9 HG3 -0.01 0.03 -0.02 -0.04 1.67 1.64 1xgbA22 ARG 9 HD2 -0.10 0.12 -0.19 -0.04 3.22 3.01 1xgbA22 ARG 9 HD3 -0.03 -0.00 -0.08 -0.04 3.22 3.07 1xgbA22 HIS 10 H -0.32 0.34 -1.33 -0.55 8.41 6.55 1xgbA22 HIS 10 HA -0.15 -0.04 0.28 -0.75 4.63 3.96 1xgbA22 HIS 10 HB2 -0.08 -0.00 0.12 -0.04 3.26 3.26 1xgbA22 HIS 10 HB3 -0.10 0.07 0.01 -0.04 3.20 3.14 1xgbA22 HIS 10 HD2 -0.10 0.04 -0.19 -0.04 6.97 6.68 1xgbA22 HIS 10 HE1 -0.05 -0.05 -0.02 -0.04 7.75 7.58 1xgbA22 TYR 11 H -0.48 -0.24 -0.16 -0.55 8.29 6.86 1xgbA22 TYR 11 HA -0.05 0.15 0.33 -0.75 4.56 4.23 1xgbA22 TYR 11 HB2 -0.01 -0.24 -0.10 -0.04 3.06 2.67 1xgbA22 TYR 11 HB3 -0.02 0.22 -0.03 -0.04 2.98 3.12 1xgbA22 TYR 11 HD2 -0.04 -0.10 -0.02 -0.04 7.15 6.95 1xgbA22 TYR 11 HE2 -0.04 -0.10 -0.10 -0.04 6.85 6.57 1xgbA22 SER 12 H 0.14 0.13 0.17 -0.55 8.46 8.36 1xgbA22 SER 12 HA 0.07 0.07 0.86 -0.75 4.49 4.73 1xgbA22 SER 12 HB2 0.06 0.06 0.05 -0.04 3.95 4.08 1xgbA22 SER 12 HB3 0.05 0.00 0.20 -0.04 3.93 4.15 1xgbA22 CYS 13 H 0.05 0.14 0.02 -0.55 8.50 8.17 1xgbA22 CYS 13 HA 0.03 0.14 -0.15 -0.75 4.58 3.84 1xgbA22 CYS 13 HB2 0.04 -0.11 0.06 -0.04 2.97 2.92 1xgbA22 CYS 13 HB3 0.03 0.03 0.06 -0.04 2.97 3.05