============================================================================= 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 6.152 -0.818 3.657 -99.200 -91.000 TYR 11 0.840 -1.198 -0.636 0.152 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xgbA2 GLU 1 HA -0.10 -0.02 0.09 -0.75 4.29 3.52 1xgbA2 GLU 1 HB2 0.07 -0.20 -0.05 -0.04 2.09 1.88 1xgbA2 GLU 1 HB3 0.04 0.06 0.01 -0.04 1.99 2.06 1xgbA2 GLU 1 HG2 0.03 0.09 0.03 -0.04 2.34 2.44 1xgbA2 GLU 1 HG3 0.04 -0.12 -0.06 -0.04 2.34 2.17 1xgbA2 CYS 2 H 0.04 0.08 -0.23 -0.55 8.50 7.84 1xgbA2 CYS 2 HA 0.04 -0.17 0.20 -0.75 4.58 3.91 1xgbA2 CYS 2 HB2 -0.02 0.26 0.07 -0.04 2.97 3.25 1xgbA2 CYS 2 HB3 0.01 -0.03 0.03 -0.04 2.97 2.94 1xgbA2 CYS 3 H 0.14 0.03 -0.15 -0.55 8.50 7.97 1xgbA2 CYS 3 HA 0.27 -0.17 0.35 -0.75 4.58 4.29 1xgbA2 CYS 3 HB2 0.04 0.18 -0.25 -0.04 2.97 2.89 1xgbA2 CYS 3 HB3 0.06 -0.02 0.15 -0.04 2.97 3.12 1xgbA2 ASN 4 H -0.62 -0.01 -0.24 -0.55 8.53 7.11 1xgbA2 ASN 4 HA -0.17 0.37 0.68 -0.75 4.76 4.89 1xgbA2 ASN 4 HB2 -0.29 0.02 -0.10 -0.04 2.88 2.47 1xgbA2 ASN 4 HB3 -0.22 0.38 -0.19 -0.04 2.79 2.72 1xgbA2 ASN 4 HD21 -0.49 0.06 -0.07 -0.04 7.03 6.49 1xgbA2 ASN 4 HD22 -0.66 -0.02 -0.03 -0.04 7.74 6.98 1xgbA2 PRO 5 HA -0.09 0.15 0.39 -0.51 4.44 4.38 1xgbA2 PRO 5 HB2 -0.01 0.07 0.01 -0.04 2.28 2.31 1xgbA2 PRO 5 HB3 -0.04 0.04 0.11 -0.04 2.02 2.10 1xgbA2 PRO 5 HG2 0.01 0.05 0.03 -0.04 2.03 2.08 1xgbA2 PRO 5 HG3 -0.01 0.06 0.07 -0.04 2.03 2.11 1xgbA2 PRO 5 HD2 0.05 -0.01 0.18 -0.04 3.68 3.86 1xgbA2 PRO 5 HD3 -0.03 0.15 0.27 -0.04 3.65 4.00 1xgbA2 ALA 6 H 0.03 0.01 -0.47 -0.55 8.40 7.43 1xgbA2 ALA 6 HA 0.03 0.31 0.46 -0.75 4.34 4.39 1xgbA2 ALA 6 HB3 0.03 0.05 -0.03 -0.04 1.41 1.41 1xgbA2 CYS 7 H 0.14 0.03 -0.17 -0.55 8.50 7.96 1xgbA2 CYS 7 HA 0.33 -0.23 0.33 -0.75 4.58 4.25 1xgbA2 CYS 7 HB2 0.06 0.20 0.05 -0.04 2.97 3.24 1xgbA2 CYS 7 HB3 0.05 0.01 0.16 -0.04 2.97 3.14 1xgbA2 GLY 8 H 0.45 -0.03 -0.52 -0.55 8.43 7.79 1xgbA2 GLY 8 HA2 0.14 0.18 0.36 -0.51 4.01 4.17 1xgbA2 GLY 8 HA3 0.25 0.05 0.24 -0.51 4.01 4.04 1xgbA2 ARG 9 H -0.30 0.07 -0.10 -0.55 8.46 7.58 1xgbA2 ARG 9 HA -0.29 0.24 0.64 -0.75 4.34 4.17 1xgbA2 ARG 9 HB2 -0.77 -0.04 -0.01 -0.04 1.90 1.03 1xgbA2 ARG 9 HB3 -0.29 0.06 0.10 -0.04 1.80 1.63 1xgbA2 ARG 9 HG2 -0.01 -0.08 -0.05 -0.04 1.67 1.49 1xgbA2 ARG 9 HG3 -0.06 0.03 -0.02 -0.04 1.67 1.59 1xgbA2 ARG 9 HD2 -0.11 0.03 -0.04 -0.04 3.22 3.06 1xgbA2 ARG 9 HD3 -0.08 0.09 -0.41 -0.04 3.22 2.78 1xgbA2 HIS 10 H 0.06 0.20 -1.18 -0.55 8.41 6.95 1xgbA2 HIS 10 HA -0.03 -0.03 0.26 -0.75 4.63 4.07 1xgbA2 HIS 10 HB2 -0.10 0.14 0.05 -0.04 3.26 3.31 1xgbA2 HIS 10 HB3 -0.04 -0.01 0.10 -0.04 3.20 3.21 1xgbA2 HIS 10 HD2 -0.03 -0.02 -0.03 -0.04 6.97 6.84 1xgbA2 HIS 10 HE1 -0.01 0.01 0.03 -0.04 7.75 7.74 1xgbA2 TYR 11 H 0.11 -0.17 -0.08 -0.55 8.29 7.60 1xgbA2 TYR 11 HA 0.03 0.21 0.30 -0.75 4.56 4.35 1xgbA2 TYR 11 HB2 0.02 -0.27 0.06 -0.04 3.06 2.83 1xgbA2 TYR 11 HB3 0.02 0.07 -0.02 -0.04 2.98 3.01 1xgbA2 TYR 11 HD2 0.03 -0.06 -0.00 -0.04 7.15 7.07 1xgbA2 TYR 11 HE2 0.02 -0.04 -0.01 -0.04 6.85 6.78 1xgbA2 SER 12 H 0.15 0.19 0.10 -0.55 8.46 8.35 1xgbA2 SER 12 HA 0.06 0.16 0.85 -0.75 4.49 4.80 1xgbA2 SER 12 HB2 0.03 0.02 0.07 -0.04 3.95 4.03 1xgbA2 SER 12 HB3 0.04 0.11 0.02 -0.04 3.93 4.05 1xgbA2 CYS 13 H 0.05 0.21 -0.01 -0.55 8.50 8.20 1xgbA2 CYS 13 HA 0.03 0.05 0.22 -0.75 4.58 4.13 1xgbA2 CYS 13 HB2 0.03 -0.09 0.07 -0.04 2.97 2.94 1xgbA2 CYS 13 HB3 0.02 0.05 0.07 -0.04 2.97 3.07