============================================================================= 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 -2.007 6.259 8.994 -99.200 -91.000 TYR 11 0.840 -5.410 7.362 2.979 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xgcA17 GLU 1 HA -0.01 -0.13 -0.10 -0.75 4.29 3.29 1xgcA17 GLU 1 HB2 -0.01 0.05 0.04 -0.04 2.09 2.13 1xgcA17 GLU 1 HB3 -0.01 0.02 0.11 -0.04 1.99 2.07 1xgcA17 GLU 1 HG2 -0.01 -0.00 -0.19 -0.04 2.34 2.10 1xgcA17 GLU 1 HG3 -0.01 -0.06 -0.04 -0.04 2.34 2.18 1xgcA17 CYS 2 H -0.00 -0.34 -0.03 -0.55 8.50 7.58 1xgcA17 CYS 2 HA -0.00 0.15 0.52 -0.75 4.58 4.49 1xgcA17 CYS 2 HB2 0.00 0.03 0.01 -0.04 2.97 2.96 1xgcA17 CYS 2 HB3 0.00 0.18 -0.11 -0.04 2.97 2.99 1xgcA17 CYS 3 H 0.00 0.10 0.18 -0.55 8.50 8.24 1xgcA17 CYS 3 HA 0.01 0.22 0.76 -0.75 4.58 4.81 1xgcA17 CYS 3 HB2 0.01 0.07 -0.03 -0.04 2.97 2.98 1xgcA17 CYS 3 HB3 0.01 0.08 0.03 -0.04 2.97 3.05 1xgcA17 ASN 4 H 0.00 -0.25 0.06 -0.55 8.53 7.80 1xgcA17 ASN 4 HA 0.02 0.06 0.79 -0.75 4.76 4.87 1xgcA17 ASN 4 HB2 0.02 0.04 -0.11 -0.04 2.88 2.79 1xgcA17 ASN 4 HB3 -0.00 0.17 0.11 -0.04 2.79 3.02 1xgcA17 ASN 4 HD21 0.01 0.10 -0.17 -0.04 7.03 6.92 1xgcA17 ASN 4 HD22 0.01 0.02 -0.64 -0.04 7.74 7.10 1xgcA17 PRO 5 HA -0.02 0.27 0.73 -0.51 4.44 4.91 1xgcA17 PRO 5 HB2 -0.01 0.10 -0.02 -0.04 2.28 2.32 1xgcA17 PRO 5 HB3 -0.01 0.11 -0.07 -0.04 2.02 2.01 1xgcA17 PRO 5 HG2 -0.00 0.03 -0.02 -0.04 2.03 2.01 1xgcA17 PRO 5 HG3 -0.00 0.23 -0.21 -0.04 2.03 2.01 1xgcA17 PRO 5 HD2 0.00 0.18 -0.31 -0.04 3.68 3.51 1xgcA17 PRO 5 HD3 0.00 -0.08 -0.70 -0.04 3.65 2.84 1xgcA17 ALA 6 H -0.00 0.23 -0.01 -0.55 8.40 8.08 1xgcA17 ALA 6 HA -0.00 0.21 0.68 -0.75 4.34 4.47 1xgcA17 ALA 6 HB3 -0.00 0.04 0.10 -0.04 1.41 1.51 1xgcA17 CYS 7 H 0.01 0.11 -0.95 -0.55 8.50 7.12 1xgcA17 CYS 7 HA 0.00 0.33 0.79 -0.75 4.58 4.95 1xgcA17 CYS 7 HB2 0.02 0.11 -0.03 -0.04 2.97 3.03 1xgcA17 CYS 7 HB3 0.05 -0.12 0.11 -0.04 2.97 2.97 1xgcA17 GLY 8 H 0.03 0.23 -0.40 -0.55 8.43 7.74 1xgcA17 GLY 8 HA2 0.07 0.11 0.25 -0.51 4.01 3.94 1xgcA17 GLY 8 HA3 0.28 0.08 0.38 -0.51 4.01 4.23 1xgcA17 ARG 9 H -0.00 -0.13 -0.79 -0.55 8.46 6.99 1xgcA17 ARG 9 HA -0.09 0.27 0.26 -0.75 4.34 4.02 1xgcA17 ARG 9 HB2 -0.12 -0.01 -0.09 -0.04 1.90 1.64 1xgcA17 ARG 9 HB3 -0.37 0.13 0.01 -0.04 1.80 1.52 1xgcA17 ARG 9 HG2 -0.19 -0.00 0.22 -0.04 1.67 1.66 1xgcA17 ARG 9 HG3 -0.09 0.08 0.17 -0.04 1.67 1.78 1xgcA17 ARG 9 HD2 -0.07 -0.02 0.04 -0.04 3.22 3.13 1xgcA17 ARG 9 HD3 -0.11 -0.01 0.04 -0.04 3.22 3.10 1xgcA17 HIS 10 H 0.05 0.03 -0.55 -0.55 8.41 7.39 1xgcA17 HIS 10 HA -0.05 0.18 0.69 -0.75 4.63 4.70 1xgcA17 HIS 10 HB2 -0.20 -0.11 0.04 -0.04 3.26 2.95 1xgcA17 HIS 10 HB3 -0.26 0.00 -0.03 -0.04 3.20 2.87 1xgcA17 HIS 10 HD2 -0.00 -0.05 0.00 -0.04 6.97 6.88 1xgcA17 HIS 10 HE1 -0.02 -0.06 0.04 -0.04 7.75 7.66 1xgcA17 TYR 11 H 0.12 0.16 0.11 -0.55 8.29 8.13 1xgcA17 TYR 11 HA 0.04 0.06 0.34 -0.75 4.56 4.24 1xgcA17 TYR 11 HB2 0.03 0.09 0.09 -0.04 3.06 3.22 1xgcA17 TYR 11 HB3 0.02 0.03 -0.04 -0.04 2.98 2.95 1xgcA17 TYR 11 HD2 0.04 0.04 0.04 -0.04 7.15 7.23 1xgcA17 TYR 11 HE2 0.04 0.01 -0.00 -0.04 6.85 6.86 1xgcA17 SER 12 H 0.14 -0.05 -0.46 -0.55 8.46 7.55 1xgcA17 SER 12 HA 0.05 -0.18 0.22 -0.75 4.49 3.82 1xgcA17 SER 12 HB2 0.04 0.07 -0.15 -0.04 3.95 3.87 1xgcA17 SER 12 HB3 0.04 0.19 0.07 -0.04 3.93 4.19 1xgcA17 CYS 13 H 0.04 0.14 0.10 -0.55 8.50 8.23 1xgcA17 CYS 13 HA 0.03 0.17 0.35 -0.75 4.58 4.37 1xgcA17 CYS 13 HB2 0.02 0.10 0.15 -0.04 2.97 3.20 1xgcA17 CYS 13 HB3 0.01 0.01 0.08 -0.04 2.97 3.02