============================================================================= 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 -0.828 9.370 4.948 -99.200 -91.000 TYR 11 0.840 -2.607 6.899 -1.061 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xgcA6 GLU 1 HA 0.01 -0.18 0.18 -0.75 4.29 3.55 1xgcA6 GLU 1 HB2 0.01 0.03 0.02 -0.04 2.09 2.11 1xgcA6 GLU 1 HB3 0.01 0.02 0.01 -0.04 1.99 1.98 1xgcA6 GLU 1 HG2 0.01 0.13 -0.30 -0.04 2.34 2.14 1xgcA6 GLU 1 HG3 0.01 0.03 -0.11 -0.04 2.34 2.24 1xgcA6 CYS 2 H 0.01 -0.31 0.06 -0.55 8.50 7.71 1xgcA6 CYS 2 HA 0.00 0.17 0.57 -0.75 4.58 4.56 1xgcA6 CYS 2 HB2 -0.00 0.02 0.02 -0.04 2.97 2.97 1xgcA6 CYS 2 HB3 0.00 0.17 -0.11 -0.04 2.97 2.98 1xgcA6 CYS 3 H 0.00 0.13 0.19 -0.55 8.50 8.28 1xgcA6 CYS 3 HA -0.01 0.21 0.74 -0.75 4.58 4.77 1xgcA6 CYS 3 HB2 0.00 0.05 0.06 -0.04 2.97 3.04 1xgcA6 CYS 3 HB3 -0.00 0.06 0.13 -0.04 2.97 3.11 1xgcA6 ASN 4 H 0.01 -0.30 -0.05 -0.55 8.53 7.64 1xgcA6 ASN 4 HA 0.02 0.32 0.78 -0.75 4.76 5.12 1xgcA6 ASN 4 HB2 0.02 -0.01 -0.01 -0.04 2.88 2.83 1xgcA6 ASN 4 HB3 0.02 0.02 0.15 -0.04 2.79 2.93 1xgcA6 ASN 4 HD21 0.03 -0.14 0.18 -0.04 7.03 7.06 1xgcA6 ASN 4 HD22 0.03 -0.05 0.25 -0.04 7.74 7.93 1xgcA6 PRO 5 HA 0.02 0.21 0.59 -0.51 4.44 4.75 1xgcA6 PRO 5 HB2 0.01 0.07 0.01 -0.04 2.28 2.33 1xgcA6 PRO 5 HB3 0.01 0.10 -0.02 -0.04 2.02 2.07 1xgcA6 PRO 5 HG2 -0.01 -0.02 0.01 -0.04 2.03 1.97 1xgcA6 PRO 5 HG3 -0.00 0.23 -0.07 -0.04 2.03 2.14 1xgcA6 PRO 5 HD2 -0.00 0.26 -0.43 -0.04 3.68 3.47 1xgcA6 PRO 5 HD3 0.00 -0.00 -0.52 -0.04 3.65 3.09 1xgcA6 ALA 6 H 0.01 0.25 -0.03 -0.55 8.40 8.08 1xgcA6 ALA 6 HA 0.07 0.18 0.66 -0.75 4.34 4.49 1xgcA6 ALA 6 HB3 -0.00 0.04 0.10 -0.04 1.41 1.50 1xgcA6 CYS 7 H 0.07 0.22 -1.21 -0.55 8.50 7.03 1xgcA6 CYS 7 HA 0.27 -0.09 0.50 -0.75 4.58 4.51 1xgcA6 CYS 7 HB2 -0.05 0.15 -0.19 -0.04 2.97 2.84 1xgcA6 CYS 7 HB3 0.02 0.13 0.04 -0.04 2.97 3.12 1xgcA6 GLY 8 H 0.15 -0.08 0.02 -0.55 8.43 7.98 1xgcA6 GLY 8 HA2 0.05 0.07 0.66 -0.51 4.01 4.29 1xgcA6 GLY 8 HA3 0.05 0.25 0.27 -0.51 4.01 4.07 1xgcA6 ARG 9 H 0.12 -0.06 0.13 -0.55 8.46 8.10 1xgcA6 ARG 9 HA -0.07 0.26 0.71 -0.75 4.34 4.49 1xgcA6 ARG 9 HB2 0.18 -0.03 0.05 -0.04 1.90 2.06 1xgcA6 ARG 9 HB3 -0.11 0.06 0.13 -0.04 1.80 1.84 1xgcA6 ARG 9 HG2 -0.00 0.08 -0.03 -0.04 1.67 1.67 1xgcA6 ARG 9 HG3 0.05 -0.06 -0.06 -0.04 1.67 1.56 1xgcA6 ARG 9 HD2 0.08 -0.00 0.02 -0.04 3.22 3.27 1xgcA6 ARG 9 HD3 0.04 0.01 0.02 -0.04 3.22 3.25 1xgcA6 HIS 10 H 0.14 -0.30 -0.23 -0.55 8.41 7.47 1xgcA6 HIS 10 HA -0.08 0.27 0.68 -0.75 4.63 4.74 1xgcA6 HIS 10 HB2 -0.02 -0.16 0.08 -0.04 3.26 3.13 1xgcA6 HIS 10 HB3 -0.34 0.10 0.01 -0.04 3.20 2.93 1xgcA6 HIS 10 HD2 -0.08 0.01 -0.00 -0.04 6.97 6.85 1xgcA6 HIS 10 HE1 0.01 -0.01 -0.06 -0.04 7.75 7.64 1xgcA6 TYR 11 H 0.23 0.09 0.08 -0.55 8.29 8.14 1xgcA6 TYR 11 HA 0.04 0.13 0.35 -0.75 4.56 4.33 1xgcA6 TYR 11 HB2 0.04 -0.19 0.11 -0.04 3.06 2.98 1xgcA6 TYR 11 HB3 0.02 0.11 -0.03 -0.04 2.98 3.04 1xgcA6 TYR 11 HD2 0.03 -0.02 0.10 -0.04 7.15 7.22 1xgcA6 TYR 11 HE2 -0.02 0.00 0.03 -0.04 6.85 6.82 1xgcA6 SER 12 H 0.18 -0.35 -0.53 -0.55 8.46 7.21 1xgcA6 SER 12 HA 0.06 -0.09 -0.01 -0.75 4.49 3.71 1xgcA6 SER 12 HB2 0.02 0.04 -0.33 -0.04 3.95 3.64 1xgcA6 SER 12 HB3 0.03 0.21 0.03 -0.04 3.93 4.16 1xgcA6 CYS 13 H 0.05 0.43 0.02 -0.55 8.50 8.46 1xgcA6 CYS 13 HA 0.04 0.20 0.49 -0.75 4.58 4.55 1xgcA6 CYS 13 HB2 0.03 0.11 0.19 -0.04 2.97 3.26 1xgcA6 CYS 13 HB3 0.02 -0.07 0.02 -0.04 2.97 2.89