============================================================================= 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 -1.611 8.238 1.269 -99.200 -91.000 TYR 11 0.840 -8.417 1.794 4.676 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xgcA20 GLU 1 HA -0.01 -0.13 0.16 -0.75 4.29 3.56 1xgcA20 GLU 1 HB2 -0.01 0.04 0.06 -0.04 2.09 2.13 1xgcA20 GLU 1 HB3 -0.01 0.00 0.03 -0.04 1.99 1.98 1xgcA20 GLU 1 HG2 -0.01 0.20 -0.09 -0.04 2.34 2.39 1xgcA20 GLU 1 HG3 -0.01 0.02 -0.03 -0.04 2.34 2.28 1xgcA20 CYS 2 H -0.00 -0.27 -0.02 -0.55 8.50 7.66 1xgcA20 CYS 2 HA -0.00 0.18 0.56 -0.75 4.58 4.56 1xgcA20 CYS 2 HB2 0.00 0.03 0.01 -0.04 2.97 2.97 1xgcA20 CYS 2 HB3 -0.00 0.18 -0.13 -0.04 2.97 2.98 1xgcA20 CYS 3 H 0.00 0.08 0.19 -0.55 8.50 8.23 1xgcA20 CYS 3 HA 0.01 0.23 0.76 -0.75 4.58 4.83 1xgcA20 CYS 3 HB2 0.00 0.05 0.04 -0.04 2.97 3.02 1xgcA20 CYS 3 HB3 0.01 0.05 0.09 -0.04 2.97 3.08 1xgcA20 ASN 4 H -0.00 -0.14 0.06 -0.55 8.53 7.90 1xgcA20 ASN 4 HA -0.01 -0.16 0.85 -0.75 4.76 4.68 1xgcA20 ASN 4 HB2 -0.01 0.08 -0.04 -0.04 2.88 2.87 1xgcA20 ASN 4 HB3 -0.02 0.10 0.19 -0.04 2.79 3.02 1xgcA20 ASN 4 HD21 -0.05 0.04 0.00 -0.04 7.03 6.98 1xgcA20 ASN 4 HD22 -0.09 0.09 -0.08 -0.04 7.74 7.61 1xgcA20 PRO 5 HA -0.02 0.27 0.71 -0.51 4.44 4.89 1xgcA20 PRO 5 HB2 -0.01 0.09 -0.04 -0.04 2.28 2.28 1xgcA20 PRO 5 HB3 -0.01 0.15 0.03 -0.04 2.02 2.15 1xgcA20 PRO 5 HG2 0.01 -0.19 0.03 -0.04 2.03 1.84 1xgcA20 PRO 5 HG3 0.01 0.25 -0.09 -0.04 2.03 2.16 1xgcA20 PRO 5 HD2 0.01 -0.03 -0.08 -0.04 3.68 3.54 1xgcA20 PRO 5 HD3 0.00 0.13 -0.69 -0.04 3.65 3.06 1xgcA20 ALA 6 H -0.00 -0.03 0.07 -0.55 8.40 7.89 1xgcA20 ALA 6 HA -0.07 0.41 0.30 -0.75 4.34 4.23 1xgcA20 ALA 6 HB3 -0.02 0.05 0.01 -0.04 1.41 1.41 1xgcA20 CYS 7 H 0.00 0.15 0.16 -0.55 8.50 8.26 1xgcA20 CYS 7 HA 0.04 0.29 0.46 -0.75 4.58 4.62 1xgcA20 CYS 7 HB2 0.09 -0.24 -0.06 -0.04 2.97 2.71 1xgcA20 CYS 7 HB3 0.16 0.02 -0.03 -0.04 2.97 3.08 1xgcA20 GLY 8 H 0.05 -0.17 -0.29 -0.55 8.43 7.48 1xgcA20 GLY 8 HA2 0.06 0.01 0.21 -0.51 4.01 3.77 1xgcA20 GLY 8 HA3 0.13 0.15 0.43 -0.51 4.01 4.22 1xgcA20 ARG 9 H 0.04 -0.25 -0.37 -0.55 8.46 7.33 1xgcA20 ARG 9 HA -0.03 -0.05 0.28 -0.75 4.34 3.78 1xgcA20 ARG 9 HB2 -0.04 -0.09 -0.12 -0.04 1.90 1.61 1xgcA20 ARG 9 HB3 -0.12 0.22 0.05 -0.04 1.80 1.91 1xgcA20 ARG 9 HG2 -0.07 -0.02 -0.00 -0.04 1.67 1.53 1xgcA20 ARG 9 HG3 -0.15 0.05 -0.02 -0.04 1.67 1.51 1xgcA20 ARG 9 HD2 -0.04 0.00 -0.05 -0.04 3.22 3.09 1xgcA20 ARG 9 HD3 -0.05 0.01 -0.07 -0.04 3.22 3.07 1xgcA20 HIS 10 H 0.06 0.24 0.04 -0.55 8.41 8.20 1xgcA20 HIS 10 HA 0.05 0.09 0.52 -0.75 4.63 4.53 1xgcA20 HIS 10 HB2 0.06 -0.07 -0.07 -0.04 3.26 3.13 1xgcA20 HIS 10 HB3 0.06 -0.06 -0.05 -0.04 3.20 3.11 1xgcA20 HIS 10 HD2 0.02 -0.10 0.06 -0.04 6.97 6.91 1xgcA20 HIS 10 HE1 0.01 -0.06 0.05 -0.04 7.75 7.71 1xgcA20 TYR 11 H 0.19 0.30 -0.14 -0.55 8.29 8.09 1xgcA20 TYR 11 HA 0.03 0.15 0.49 -0.75 4.56 4.47 1xgcA20 TYR 11 HB2 0.04 0.19 -0.10 -0.04 3.06 3.15 1xgcA20 TYR 11 HB3 0.04 -0.13 -0.08 -0.04 2.98 2.77 1xgcA20 TYR 11 HD2 0.02 -0.02 -0.04 -0.04 7.15 7.06 1xgcA20 TYR 11 HE2 0.01 0.02 -0.01 -0.04 6.85 6.82 1xgcA20 SER 12 H 0.16 0.19 -0.19 -0.55 8.46 8.07 1xgcA20 SER 12 HA -0.09 -0.36 0.24 -0.75 4.49 3.53 1xgcA20 SER 12 HB2 -0.22 0.04 -0.02 -0.04 3.95 3.70 1xgcA20 SER 12 HB3 -0.31 0.25 0.22 -0.04 3.93 4.05 1xgcA20 CYS 13 H 0.02 -0.02 0.14 -0.55 8.50 8.09 1xgcA20 CYS 13 HA 0.07 0.28 0.66 -0.75 4.58 4.83 1xgcA20 CYS 13 HB2 0.03 0.06 0.13 -0.04 2.97 3.15 1xgcA20 CYS 13 HB3 0.04 0.07 0.07 -0.04 2.97 3.10