============================================================================= 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 -3.726 10.327 5.343 -99.200 -91.000 TYR 11 0.840 -7.178 2.735 -0.458 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xgcA21 GLU 1 HA 0.01 -0.19 0.19 -0.75 4.29 3.54 1xgcA21 GLU 1 HB2 0.00 0.04 0.01 -0.04 2.09 2.11 1xgcA21 GLU 1 HB3 0.00 0.02 0.04 -0.04 1.99 2.01 1xgcA21 GLU 1 HG2 0.00 0.04 -0.10 -0.04 2.34 2.24 1xgcA21 GLU 1 HG3 0.00 0.02 -0.35 -0.04 2.34 1.98 1xgcA21 CYS 2 H 0.01 -0.24 0.06 -0.55 8.50 7.77 1xgcA21 CYS 2 HA 0.00 0.13 0.49 -0.75 4.58 4.44 1xgcA21 CYS 2 HB2 0.01 0.01 0.03 -0.04 2.97 2.97 1xgcA21 CYS 2 HB3 0.01 0.21 -0.08 -0.04 2.97 3.05 1xgcA21 CYS 3 H 0.01 0.17 0.16 -0.55 8.50 8.29 1xgcA21 CYS 3 HA 0.01 0.21 0.78 -0.75 4.58 4.82 1xgcA21 CYS 3 HB2 0.02 0.05 0.05 -0.04 2.97 3.05 1xgcA21 CYS 3 HB3 0.02 0.04 0.13 -0.04 2.97 3.12 1xgcA21 ASN 4 H 0.01 -0.22 -0.05 -0.55 8.53 7.72 1xgcA21 ASN 4 HA 0.03 0.28 0.85 -0.75 4.76 5.17 1xgcA21 ASN 4 HB2 0.02 -0.02 -0.06 -0.04 2.88 2.79 1xgcA21 ASN 4 HB3 0.01 0.01 0.09 -0.04 2.79 2.86 1xgcA21 ASN 4 HD21 0.01 0.02 0.10 -0.04 7.03 7.12 1xgcA21 ASN 4 HD22 0.01 -0.04 0.13 -0.04 7.74 7.80 1xgcA21 PRO 5 HA 0.00 0.16 0.24 -0.51 4.44 4.33 1xgcA21 PRO 5 HB2 0.00 0.07 0.01 -0.04 2.28 2.32 1xgcA21 PRO 5 HB3 0.00 0.08 -0.02 -0.04 2.02 2.05 1xgcA21 PRO 5 HG2 0.00 -0.04 0.02 -0.04 2.03 1.97 1xgcA21 PRO 5 HG3 0.00 0.21 -0.04 -0.04 2.03 2.16 1xgcA21 PRO 5 HD2 0.01 0.27 -0.49 -0.04 3.68 3.43 1xgcA21 PRO 5 HD3 0.01 -0.03 -0.36 -0.04 3.65 3.22 1xgcA21 ALA 6 H 0.00 0.20 -0.03 -0.55 8.40 8.02 1xgcA21 ALA 6 HA 0.00 0.19 0.57 -0.75 4.34 4.35 1xgcA21 ALA 6 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 1xgcA21 CYS 7 H 0.01 0.26 -1.52 -0.55 8.50 6.70 1xgcA21 CYS 7 HA 0.04 -0.01 0.38 -0.75 4.58 4.24 1xgcA21 CYS 7 HB2 0.00 0.22 -0.09 -0.04 2.97 3.06 1xgcA21 CYS 7 HB3 0.03 0.05 -0.07 -0.04 2.97 2.93 1xgcA21 GLY 8 H 0.01 0.15 -0.10 -0.55 8.43 7.95 1xgcA21 GLY 8 HA2 0.02 0.06 0.54 -0.51 4.01 4.12 1xgcA21 GLY 8 HA3 0.00 0.28 0.41 -0.51 4.01 4.19 1xgcA21 ARG 9 H 0.00 -0.12 -0.12 -0.55 8.46 7.67 1xgcA21 ARG 9 HA -0.10 0.23 0.63 -0.75 4.34 4.35 1xgcA21 ARG 9 HB2 -0.14 0.15 -0.13 -0.04 1.90 1.74 1xgcA21 ARG 9 HB3 -0.23 -0.21 0.09 -0.04 1.80 1.40 1xgcA21 ARG 9 HG2 -0.89 0.02 -0.20 -0.04 1.67 0.56 1xgcA21 ARG 9 HG3 -0.25 0.07 0.01 -0.04 1.67 1.46 1xgcA21 ARG 9 HD2 -0.16 0.04 -0.01 -0.04 3.22 3.05 1xgcA21 ARG 9 HD3 -0.41 -0.06 -0.01 -0.04 3.22 2.71 1xgcA21 HIS 10 H -0.13 0.02 0.09 -0.55 8.41 7.85 1xgcA21 HIS 10 HA 0.02 0.21 0.55 -0.75 4.63 4.67 1xgcA21 HIS 10 HB2 0.06 -0.17 0.23 -0.04 3.26 3.34 1xgcA21 HIS 10 HB3 0.05 0.10 0.07 -0.04 3.20 3.37 1xgcA21 HIS 10 HD2 0.03 -0.00 0.04 -0.04 6.97 6.99 1xgcA21 HIS 10 HE1 0.01 0.03 -0.03 -0.04 7.75 7.72 1xgcA21 TYR 11 H 0.28 0.04 0.09 -0.55 8.29 8.15 1xgcA21 TYR 11 HA 0.04 0.13 0.35 -0.75 4.56 4.33 1xgcA21 TYR 11 HB2 0.04 0.01 0.09 -0.04 3.06 3.16 1xgcA21 TYR 11 HB3 0.03 -0.14 0.03 -0.04 2.98 2.86 1xgcA21 TYR 11 HD2 0.02 -0.06 -0.32 -0.04 7.15 6.74 1xgcA21 TYR 11 HE2 0.01 0.00 -0.08 -0.04 6.85 6.74 1xgcA21 SER 12 H 0.19 -0.23 -0.35 -0.55 8.46 7.52 1xgcA21 SER 12 HA 0.08 -0.14 -0.09 -0.75 4.49 3.58 1xgcA21 SER 12 HB2 -0.03 0.26 -0.15 -0.04 3.95 3.98 1xgcA21 SER 12 HB3 0.00 0.03 -0.06 -0.04 3.93 3.86 1xgcA21 CYS 13 H 0.17 0.18 -0.08 -0.55 8.50 8.22 1xgcA21 CYS 13 HA 0.27 0.09 0.18 -0.75 4.58 4.37 1xgcA21 CYS 13 HB2 0.08 0.15 0.27 -0.04 2.97 3.43 1xgcA21 CYS 13 HB3 0.09 0.04 0.13 -0.04 2.97 3.19