============================================================================= 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 5.545 -1.297 4.183 -99.200 -91.000 TYR 11 0.840 -1.242 -0.686 0.075 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xgbA20 GLU 1 HA -0.08 -0.00 0.13 -0.75 4.29 3.58 1xgbA20 GLU 1 HB2 0.07 0.05 0.06 -0.04 2.09 2.23 1xgbA20 GLU 1 HB3 0.09 -0.15 -0.07 -0.04 1.99 1.82 1xgbA20 GLU 1 HG2 0.04 0.05 0.06 -0.04 2.34 2.45 1xgbA20 GLU 1 HG3 0.12 -0.00 0.06 -0.04 2.34 2.47 1xgbA20 CYS 2 H 0.04 0.22 -0.27 -0.55 8.50 7.94 1xgbA20 CYS 2 HA 0.04 -0.10 0.11 -0.75 4.58 3.87 1xgbA20 CYS 2 HB2 -0.02 0.21 -0.02 -0.04 2.97 3.10 1xgbA20 CYS 2 HB3 0.00 -0.00 0.03 -0.04 2.97 2.96 1xgbA20 CYS 3 H 0.13 0.04 -0.27 -0.55 8.50 7.86 1xgbA20 CYS 3 HA 0.23 -0.16 0.31 -0.75 4.58 4.21 1xgbA20 CYS 3 HB2 0.04 0.17 -0.30 -0.04 2.97 2.84 1xgbA20 CYS 3 HB3 0.05 -0.05 0.15 -0.04 2.97 3.08 1xgbA20 ASN 4 H -0.67 0.00 -0.26 -0.55 8.53 7.05 1xgbA20 ASN 4 HA -0.19 0.34 0.70 -0.75 4.76 4.85 1xgbA20 ASN 4 HB2 -0.29 0.00 -0.07 -0.04 2.88 2.49 1xgbA20 ASN 4 HB3 -0.23 0.38 -0.09 -0.04 2.79 2.81 1xgbA20 ASN 4 HD21 -0.37 0.05 -0.07 -0.04 7.03 6.60 1xgbA20 ASN 4 HD22 -0.46 -0.03 -0.02 -0.04 7.74 7.20 1xgbA20 PRO 5 HA -0.11 0.14 0.41 -0.51 4.44 4.37 1xgbA20 PRO 5 HB2 -0.03 0.07 0.03 -0.04 2.28 2.30 1xgbA20 PRO 5 HB3 -0.05 0.04 0.11 -0.04 2.02 2.08 1xgbA20 PRO 5 HG2 -0.02 0.05 0.04 -0.04 2.03 2.06 1xgbA20 PRO 5 HG3 -0.03 0.05 0.07 -0.04 2.03 2.08 1xgbA20 PRO 5 HD2 -0.00 -0.02 0.21 -0.04 3.68 3.83 1xgbA20 PRO 5 HD3 -0.06 0.15 0.24 -0.04 3.65 3.94 1xgbA20 ALA 6 H -0.02 0.00 -0.48 -0.55 8.40 7.35 1xgbA20 ALA 6 HA 0.01 0.31 0.48 -0.75 4.34 4.38 1xgbA20 ALA 6 HB3 0.01 0.05 -0.02 -0.04 1.41 1.40 1xgbA20 CYS 7 H 0.10 0.08 -0.17 -0.55 8.50 7.96 1xgbA20 CYS 7 HA 0.24 -0.22 0.32 -0.75 4.58 4.17 1xgbA20 CYS 7 HB2 0.07 0.20 -0.01 -0.04 2.97 3.20 1xgbA20 CYS 7 HB3 0.17 0.02 0.16 -0.04 2.97 3.28 1xgbA20 GLY 8 H 0.26 -0.03 -0.63 -0.55 8.43 7.49 1xgbA20 GLY 8 HA2 -0.07 0.16 0.33 -0.51 4.01 3.93 1xgbA20 GLY 8 HA3 0.11 0.04 0.24 -0.51 4.01 3.90 1xgbA20 ARG 9 H -0.39 0.06 -0.13 -0.55 8.46 7.44 1xgbA20 ARG 9 HA -0.25 0.24 0.64 -0.75 4.34 4.21 1xgbA20 ARG 9 HB2 -0.91 -0.05 -0.03 -0.04 1.90 0.87 1xgbA20 ARG 9 HB3 -0.27 0.06 0.09 -0.04 1.80 1.64 1xgbA20 ARG 9 HG2 -0.09 -0.08 -0.06 -0.04 1.67 1.40 1xgbA20 ARG 9 HG3 -0.10 0.03 -0.02 -0.04 1.67 1.54 1xgbA20 ARG 9 HD2 -0.09 0.04 -0.04 -0.04 3.22 3.09 1xgbA20 ARG 9 HD3 -0.10 0.08 -0.39 -0.04 3.22 2.76 1xgbA20 HIS 10 H -0.51 0.18 -1.25 -0.55 8.41 6.29 1xgbA20 HIS 10 HA 0.00 -0.06 0.29 -0.75 4.63 4.10 1xgbA20 HIS 10 HB2 -0.08 0.13 -0.04 -0.04 3.26 3.23 1xgbA20 HIS 10 HB3 -0.03 -0.02 0.12 -0.04 3.20 3.23 1xgbA20 HIS 10 HD2 -0.05 -0.03 -0.16 -0.04 6.97 6.68 1xgbA20 HIS 10 HE1 0.00 -0.05 0.04 -0.04 7.75 7.69 1xgbA20 TYR 11 H 0.09 -0.19 -0.11 -0.55 8.29 7.53 1xgbA20 TYR 11 HA 0.02 0.19 0.26 -0.75 4.56 4.27 1xgbA20 TYR 11 HB2 0.00 -0.27 0.01 -0.04 3.06 2.77 1xgbA20 TYR 11 HB3 0.00 0.09 -0.03 -0.04 2.98 2.99 1xgbA20 TYR 11 HD2 -0.02 -0.06 -0.02 -0.04 7.15 7.01 1xgbA20 TYR 11 HE2 -0.04 -0.05 -0.02 -0.04 6.85 6.71 1xgbA20 SER 12 H 0.15 0.18 0.13 -0.55 8.46 8.38 1xgbA20 SER 12 HA 0.06 0.14 0.87 -0.75 4.49 4.82 1xgbA20 SER 12 HB2 0.04 0.08 0.01 -0.04 3.95 4.03 1xgbA20 SER 12 HB3 0.05 -0.02 0.17 -0.04 3.93 4.09 1xgbA20 CYS 13 H 0.05 0.17 0.04 -0.55 8.50 8.21 1xgbA20 CYS 13 HA 0.03 0.08 0.39 -0.75 4.58 4.32 1xgbA20 CYS 13 HB2 0.03 -0.08 0.06 -0.04 2.97 2.94 1xgbA20 CYS 13 HB3 0.02 0.05 0.08 -0.04 2.97 3.09