============================================================================= 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 -3.832 9.019 7.099 -99.200 -91.000 TYR 11 0.840 -2.830 7.607 0.388 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xgcA5 GLU 1 HA -0.00 0.03 0.18 -0.75 4.29 3.74 1xgcA5 GLU 1 HB2 0.00 -0.22 -0.39 -0.04 2.09 1.44 1xgcA5 GLU 1 HB3 0.00 0.01 -0.12 -0.04 1.99 1.84 1xgcA5 GLU 1 HG2 -0.00 0.01 0.05 -0.04 2.34 2.35 1xgcA5 GLU 1 HG3 -0.00 -0.05 0.09 -0.04 2.34 2.34 1xgcA5 CYS 2 H 0.00 0.08 -0.18 -0.55 8.50 7.85 1xgcA5 CYS 2 HA 0.00 0.14 0.41 -0.75 4.58 4.37 1xgcA5 CYS 2 HB2 0.00 0.20 0.13 -0.04 2.97 3.26 1xgcA5 CYS 2 HB3 0.00 -0.16 -0.16 -0.04 2.97 2.61 1xgcA5 CYS 3 H 0.00 -0.09 0.12 -0.55 8.50 7.98 1xgcA5 CYS 3 HA 0.01 0.16 0.69 -0.75 4.58 4.69 1xgcA5 CYS 3 HB2 0.01 0.01 -0.03 -0.04 2.97 2.93 1xgcA5 CYS 3 HB3 0.01 0.16 -0.09 -0.04 2.97 3.00 1xgcA5 ASN 4 H 0.01 -0.11 0.04 -0.55 8.53 7.93 1xgcA5 ASN 4 HA 0.02 -0.12 0.77 -0.75 4.76 4.68 1xgcA5 ASN 4 HB2 0.01 0.06 -0.03 -0.04 2.88 2.87 1xgcA5 ASN 4 HB3 0.00 0.08 0.14 -0.04 2.79 2.97 1xgcA5 ASN 4 HD21 0.01 0.15 -0.13 -0.04 7.03 7.01 1xgcA5 ASN 4 HD22 0.01 0.04 -0.22 -0.04 7.74 7.53 1xgcA5 PRO 5 HA -0.00 0.24 0.73 -0.51 4.44 4.90 1xgcA5 PRO 5 HB2 -0.01 0.07 -0.05 -0.04 2.28 2.25 1xgcA5 PRO 5 HB3 -0.00 0.30 0.05 -0.04 2.02 2.33 1xgcA5 PRO 5 HG2 -0.01 0.02 -0.07 -0.04 2.03 1.93 1xgcA5 PRO 5 HG3 -0.01 0.18 -0.12 -0.04 2.03 2.04 1xgcA5 PRO 5 HD2 0.01 0.10 -0.37 -0.04 3.68 3.38 1xgcA5 PRO 5 HD3 0.00 -0.04 -0.52 -0.04 3.65 3.04 1xgcA5 ALA 6 H -0.01 0.12 -0.00 -0.55 8.40 7.96 1xgcA5 ALA 6 HA 0.01 0.10 0.35 -0.75 4.34 4.04 1xgcA5 ALA 6 HB3 -0.03 0.07 0.01 -0.04 1.41 1.42 1xgcA5 CYS 7 H 0.02 0.04 0.13 -0.55 8.50 8.14 1xgcA5 CYS 7 HA 0.08 0.08 0.55 -0.75 4.58 4.54 1xgcA5 CYS 7 HB2 -0.11 0.20 -0.09 -0.04 2.97 2.93 1xgcA5 CYS 7 HB3 -0.01 0.00 -0.05 -0.04 2.97 2.87 1xgcA5 GLY 8 H 0.06 0.03 0.18 -0.55 8.43 8.16 1xgcA5 GLY 8 HA2 0.04 0.16 0.78 -0.51 4.01 4.48 1xgcA5 GLY 8 HA3 0.02 0.01 0.27 -0.51 4.01 3.80 1xgcA5 ARG 9 H 0.14 -0.07 -0.15 -0.55 8.46 7.83 1xgcA5 ARG 9 HA -0.06 0.21 0.57 -0.75 4.34 4.31 1xgcA5 ARG 9 HB2 0.29 -0.12 0.07 -0.04 1.90 2.10 1xgcA5 ARG 9 HB3 0.20 0.10 -0.01 -0.04 1.80 2.05 1xgcA5 ARG 9 HG2 0.13 0.09 -0.03 -0.04 1.67 1.82 1xgcA5 ARG 9 HG3 0.06 0.09 -0.05 -0.04 1.67 1.73 1xgcA5 ARG 9 HD2 0.08 -0.32 -0.06 -0.04 3.22 2.88 1xgcA5 ARG 9 HD3 0.17 0.06 -0.18 -0.04 3.22 3.23 1xgcA5 HIS 10 H 0.17 -0.21 -0.02 -0.55 8.41 7.80 1xgcA5 HIS 10 HA -0.05 0.24 0.59 -0.75 4.63 4.65 1xgcA5 HIS 10 HB2 -0.39 -0.09 0.01 -0.04 3.26 2.75 1xgcA5 HIS 10 HB3 -0.20 0.07 -0.04 -0.04 3.20 2.98 1xgcA5 HIS 10 HD2 -0.06 -0.00 0.01 -0.04 6.97 6.87 1xgcA5 HIS 10 HE1 -0.01 -0.02 -0.07 -0.04 7.75 7.60 1xgcA5 TYR 11 H -0.01 -0.07 0.09 -0.55 8.29 7.75 1xgcA5 TYR 11 HA 0.04 0.09 0.34 -0.75 4.56 4.28 1xgcA5 TYR 11 HB2 0.03 -0.11 0.11 -0.04 3.06 3.06 1xgcA5 TYR 11 HB3 0.02 0.10 0.04 -0.04 2.98 3.10 1xgcA5 TYR 11 HD2 0.04 -0.11 0.06 -0.04 7.15 7.10 1xgcA5 TYR 11 HE2 0.02 0.02 0.02 -0.04 6.85 6.87 1xgcA5 SER 12 H 0.14 -0.28 -0.63 -0.55 8.46 7.15 1xgcA5 SER 12 HA 0.05 -0.09 0.35 -0.75 4.49 4.04 1xgcA5 SER 12 HB2 0.01 0.03 -0.13 -0.04 3.95 3.82 1xgcA5 SER 12 HB3 0.03 0.14 0.01 -0.04 3.93 4.07 1xgcA5 CYS 13 H 0.06 0.42 0.11 -0.55 8.50 8.54 1xgcA5 CYS 13 HA 0.04 0.17 0.40 -0.75 4.58 4.43 1xgcA5 CYS 13 HB2 0.02 0.04 0.08 -0.04 2.97 3.08 1xgcA5 CYS 13 HB3 0.01 0.03 0.08 -0.04 2.97 3.06