============================================================================= 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 -3.419 6.697 9.131 -99.200 -91.000 TYR 11 0.840 -4.579 7.460 1.899 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xgcA18 GLU 1 HA 0.01 0.02 0.09 -0.75 4.29 3.65 1xgcA18 GLU 1 HB2 0.01 -0.05 -0.07 -0.04 2.09 1.93 1xgcA18 GLU 1 HB3 0.00 0.02 0.05 -0.04 1.99 2.03 1xgcA18 GLU 1 HG2 0.00 0.01 0.01 -0.04 2.34 2.33 1xgcA18 GLU 1 HG3 0.00 0.00 0.03 -0.04 2.34 2.34 1xgcA18 CYS 2 H 0.01 0.10 -0.08 -0.55 8.50 7.98 1xgcA18 CYS 2 HA 0.01 0.07 0.41 -0.75 4.58 4.32 1xgcA18 CYS 2 HB2 0.01 0.02 0.03 -0.04 2.97 2.98 1xgcA18 CYS 2 HB3 0.00 0.17 -0.06 -0.04 2.97 3.04 1xgcA18 CYS 3 H 0.01 -0.00 0.14 -0.55 8.50 8.10 1xgcA18 CYS 3 HA 0.01 0.39 0.80 -0.75 4.58 5.03 1xgcA18 CYS 3 HB2 0.01 0.00 0.02 -0.04 2.97 2.96 1xgcA18 CYS 3 HB3 0.01 0.10 0.04 -0.04 2.97 3.08 1xgcA18 ASN 4 H 0.01 -0.06 0.07 -0.55 8.53 8.01 1xgcA18 ASN 4 HA 0.02 0.16 0.76 -0.75 4.76 4.95 1xgcA18 ASN 4 HB2 0.01 0.00 -0.06 -0.04 2.88 2.79 1xgcA18 ASN 4 HB3 0.01 0.03 0.16 -0.04 2.79 2.94 1xgcA18 ASN 4 HD21 0.02 0.06 0.01 -0.04 7.03 7.09 1xgcA18 ASN 4 HD22 0.02 0.02 -0.02 -0.04 7.74 7.72 1xgcA18 PRO 5 HA 0.01 0.28 0.68 -0.51 4.44 4.90 1xgcA18 PRO 5 HB2 0.02 -0.03 -0.07 -0.04 2.28 2.15 1xgcA18 PRO 5 HB3 0.01 0.16 0.02 -0.04 2.02 2.17 1xgcA18 PRO 5 HG2 0.03 -0.34 0.08 -0.04 2.03 1.76 1xgcA18 PRO 5 HG3 0.02 0.19 -0.13 -0.04 2.03 2.07 1xgcA18 PRO 5 HD2 0.03 0.21 -0.33 -0.04 3.68 3.54 1xgcA18 PRO 5 HD3 0.02 -0.07 -0.54 -0.04 3.65 3.02 1xgcA18 ALA 6 H 0.03 -0.02 0.05 -0.55 8.40 7.92 1xgcA18 ALA 6 HA 0.04 0.16 0.05 -0.75 4.34 3.84 1xgcA18 ALA 6 HB3 -0.04 0.09 -0.14 -0.04 1.41 1.27 1xgcA18 CYS 7 H 0.05 -0.13 0.04 -0.55 8.50 7.92 1xgcA18 CYS 7 HA 0.04 0.12 0.21 -0.75 4.58 4.20 1xgcA18 CYS 7 HB2 0.09 -0.30 -0.08 -0.04 2.97 2.63 1xgcA18 CYS 7 HB3 0.13 0.07 -0.01 -0.04 2.97 3.12 1xgcA18 GLY 8 H 0.06 0.08 -0.71 -0.55 8.43 7.31 1xgcA18 GLY 8 HA2 0.05 0.02 0.29 -0.51 4.01 3.86 1xgcA18 GLY 8 HA3 0.14 0.17 0.81 -0.51 4.01 4.62 1xgcA18 ARG 9 H 0.25 0.14 -0.05 -0.55 8.46 8.25 1xgcA18 ARG 9 HA -0.23 0.21 0.85 -0.75 4.34 4.41 1xgcA18 ARG 9 HB2 -0.35 -0.14 0.13 -0.04 1.90 1.49 1xgcA18 ARG 9 HB3 -0.27 0.04 0.02 -0.04 1.80 1.55 1xgcA18 ARG 9 HG2 -0.02 0.11 -0.07 -0.04 1.67 1.65 1xgcA18 ARG 9 HG3 0.17 -0.08 -0.39 -0.04 1.67 1.33 1xgcA18 ARG 9 HD2 0.11 -0.03 -0.02 -0.04 3.22 3.25 1xgcA18 ARG 9 HD3 0.02 0.01 -0.02 -0.04 3.22 3.20 1xgcA18 HIS 10 H -0.45 -0.21 0.24 -0.55 8.41 7.45 1xgcA18 HIS 10 HA -0.07 0.17 0.67 -0.75 4.63 4.65 1xgcA18 HIS 10 HB2 -0.29 -0.03 -0.04 -0.04 3.26 2.86 1xgcA18 HIS 10 HB3 -0.12 0.04 0.04 -0.04 3.20 3.12 1xgcA18 HIS 10 HD2 -0.18 -0.04 -0.14 -0.04 6.97 6.57 1xgcA18 HIS 10 HE1 -0.04 -0.02 0.01 -0.04 7.75 7.66 1xgcA18 TYR 11 H -0.57 -0.20 0.14 -0.55 8.29 7.11 1xgcA18 TYR 11 HA 0.04 0.08 0.29 -0.75 4.56 4.22 1xgcA18 TYR 11 HB2 0.01 -0.09 -0.22 -0.04 3.06 2.72 1xgcA18 TYR 11 HB3 0.01 0.07 -0.08 -0.04 2.98 2.95 1xgcA18 TYR 11 HD2 0.01 0.00 -0.04 -0.04 7.15 7.08 1xgcA18 TYR 11 HE2 0.01 0.03 0.02 -0.04 6.85 6.86 1xgcA18 SER 12 H 0.13 -0.15 -1.07 -0.55 8.46 6.83 1xgcA18 SER 12 HA 0.06 -0.45 0.30 -0.75 4.49 3.64 1xgcA18 SER 12 HB2 0.05 0.06 -0.00 -0.04 3.95 4.01 1xgcA18 SER 12 HB3 0.05 0.15 0.03 -0.04 3.93 4.12 1xgcA18 CYS 13 H 0.05 -0.21 -0.05 -0.55 8.50 7.74 1xgcA18 CYS 13 HA 0.03 0.25 0.50 -0.75 4.58 4.61 1xgcA18 CYS 13 HB2 0.02 -0.08 0.06 -0.04 2.97 2.93 1xgcA18 CYS 13 HB3 0.01 0.08 0.06 -0.04 2.97 3.08