============================================================================= 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 -2.590 8.345 0.958 -99.200 -91.000 TYR 11 0.840 -7.869 0.983 5.390 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xgcA4 GLU 1 HA -0.01 0.03 0.18 -0.75 4.29 3.74 1xgcA4 GLU 1 HB2 -0.01 0.04 -0.06 -0.04 2.09 2.02 1xgcA4 GLU 1 HB3 -0.02 0.05 0.01 -0.04 1.99 2.00 1xgcA4 GLU 1 HG2 -0.02 -0.10 -0.17 -0.04 2.34 2.01 1xgcA4 GLU 1 HG3 -0.02 -0.21 -0.18 -0.04 2.34 1.90 1xgcA4 CYS 2 H -0.01 0.10 -0.08 -0.55 8.50 7.96 1xgcA4 CYS 2 HA -0.01 0.11 0.45 -0.75 4.58 4.38 1xgcA4 CYS 2 HB2 -0.00 0.18 0.12 -0.04 2.97 3.22 1xgcA4 CYS 2 HB3 -0.01 -0.16 -0.10 -0.04 2.97 2.66 1xgcA4 CYS 3 H -0.01 -0.06 0.14 -0.55 8.50 8.02 1xgcA4 CYS 3 HA 0.00 0.11 0.72 -0.75 4.58 4.67 1xgcA4 CYS 3 HB2 0.01 0.08 -0.03 -0.04 2.97 2.99 1xgcA4 CYS 3 HB3 0.01 0.13 -0.09 -0.04 2.97 2.97 1xgcA4 ASN 4 H -0.01 -0.08 0.07 -0.55 8.53 7.96 1xgcA4 ASN 4 HA -0.04 0.14 0.80 -0.75 4.76 4.90 1xgcA4 ASN 4 HB2 -0.02 0.01 -0.09 -0.04 2.88 2.75 1xgcA4 ASN 4 HB3 -0.03 0.01 0.14 -0.04 2.79 2.87 1xgcA4 ASN 4 HD21 -0.05 0.04 -0.03 -0.04 7.03 6.95 1xgcA4 ASN 4 HD22 -0.13 0.03 -0.01 -0.04 7.74 7.59 1xgcA4 PRO 5 HA -0.04 0.23 0.72 -0.51 4.44 4.84 1xgcA4 PRO 5 HB2 -0.04 0.05 -0.01 -0.04 2.28 2.24 1xgcA4 PRO 5 HB3 -0.03 0.26 0.08 -0.04 2.02 2.29 1xgcA4 PRO 5 HG2 -0.04 -0.27 0.07 -0.04 2.03 1.76 1xgcA4 PRO 5 HG3 -0.02 0.23 -0.04 -0.04 2.03 2.15 1xgcA4 PRO 5 HD2 -0.03 0.06 -0.32 -0.04 3.68 3.36 1xgcA4 PRO 5 HD3 -0.02 -0.07 -0.30 -0.04 3.65 3.21 1xgcA4 ALA 6 H -0.05 -0.22 0.06 -0.55 8.40 7.64 1xgcA4 ALA 6 HA -0.09 0.48 -0.15 -0.75 4.34 3.82 1xgcA4 ALA 6 HB3 -0.05 0.11 -0.19 -0.04 1.41 1.25 1xgcA4 CYS 7 H -0.04 0.04 0.11 -0.55 8.50 8.06 1xgcA4 CYS 7 HA -0.03 0.10 0.38 -0.75 4.58 4.27 1xgcA4 CYS 7 HB2 0.08 -0.14 0.01 -0.04 2.97 2.88 1xgcA4 CYS 7 HB3 0.07 -0.12 0.12 -0.04 2.97 2.99 1xgcA4 GLY 8 H -0.09 0.00 -0.41 -0.55 8.43 7.39 1xgcA4 GLY 8 HA2 -0.10 0.06 0.28 -0.51 4.01 3.74 1xgcA4 GLY 8 HA3 -0.24 0.17 0.62 -0.51 4.01 4.06 1xgcA4 ARG 9 H -0.34 0.00 -0.60 -0.55 8.46 6.98 1xgcA4 ARG 9 HA -0.03 0.04 0.23 -0.75 4.34 3.83 1xgcA4 ARG 9 HB2 0.03 -0.00 0.12 -0.04 1.90 2.01 1xgcA4 ARG 9 HB3 -0.02 0.17 0.03 -0.04 1.80 1.94 1xgcA4 ARG 9 HG2 -0.11 -0.11 -0.31 -0.04 1.67 1.10 1xgcA4 ARG 9 HG3 0.19 0.04 -0.29 -0.04 1.67 1.57 1xgcA4 ARG 9 HD2 0.06 0.01 -0.06 -0.04 3.22 3.19 1xgcA4 ARG 9 HD3 0.02 0.01 -0.10 -0.04 3.22 3.11 1xgcA4 HIS 10 H -0.19 -0.12 0.08 -0.55 8.41 7.64 1xgcA4 HIS 10 HA 0.05 0.14 0.61 -0.75 4.63 4.67 1xgcA4 HIS 10 HB2 0.06 -0.13 0.17 -0.04 3.26 3.32 1xgcA4 HIS 10 HB3 0.05 0.02 0.05 -0.04 3.20 3.28 1xgcA4 HIS 10 HD2 0.02 -0.04 0.09 -0.04 6.97 6.99 1xgcA4 HIS 10 HE1 0.01 0.01 -0.04 -0.04 7.75 7.68 1xgcA4 TYR 11 H 0.14 0.05 -0.30 -0.55 8.29 7.63 1xgcA4 TYR 11 HA 0.03 0.17 0.39 -0.75 4.56 4.40 1xgcA4 TYR 11 HB2 0.04 0.20 -0.15 -0.04 3.06 3.11 1xgcA4 TYR 11 HB3 0.04 -0.16 -0.11 -0.04 2.98 2.71 1xgcA4 TYR 11 HD2 0.02 0.05 -0.05 -0.04 7.15 7.13 1xgcA4 TYR 11 HE2 0.01 0.01 -0.04 -0.04 6.85 6.79 1xgcA4 SER 12 H 0.23 0.12 -0.19 -0.55 8.46 8.07 1xgcA4 SER 12 HA -0.03 -0.47 0.31 -0.75 4.49 3.55 1xgcA4 SER 12 HB2 -0.39 0.03 -0.20 -0.04 3.95 3.35 1xgcA4 SER 12 HB3 -0.06 0.09 0.12 -0.04 3.93 4.04 1xgcA4 CYS 13 H 0.03 -0.18 0.16 -0.55 8.50 7.96 1xgcA4 CYS 13 HA 0.07 0.26 0.73 -0.75 4.58 4.89 1xgcA4 CYS 13 HB2 0.03 -0.05 0.16 -0.04 2.97 3.07 1xgcA4 CYS 13 HB3 0.04 0.09 0.12 -0.04 2.97 3.18