============================================================================= 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 -3.663 8.959 7.146 -99.200 -91.000 TYR 11 0.840 -6.522 3.773 -1.104 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xgcA3 GLU 1 HA 0.00 -0.15 0.14 -0.75 4.29 3.53 1xgcA3 GLU 1 HB2 -0.00 0.03 0.04 -0.04 2.09 2.12 1xgcA3 GLU 1 HB3 -0.00 0.01 0.02 -0.04 1.99 1.98 1xgcA3 GLU 1 HG2 -0.00 0.19 -0.14 -0.04 2.34 2.34 1xgcA3 GLU 1 HG3 -0.00 0.02 -0.04 -0.04 2.34 2.28 1xgcA3 CYS 2 H 0.00 -0.28 -0.04 -0.55 8.50 7.64 1xgcA3 CYS 2 HA 0.01 0.18 0.54 -0.75 4.58 4.54 1xgcA3 CYS 2 HB2 0.01 0.04 -0.01 -0.04 2.97 2.97 1xgcA3 CYS 2 HB3 0.01 0.17 -0.14 -0.04 2.97 2.96 1xgcA3 CYS 3 H 0.01 0.07 0.16 -0.55 8.50 8.19 1xgcA3 CYS 3 HA 0.03 0.18 0.70 -0.75 4.58 4.73 1xgcA3 CYS 3 HB2 0.02 0.05 0.00 -0.04 2.97 3.00 1xgcA3 CYS 3 HB3 0.03 0.05 -0.03 -0.04 2.97 2.97 1xgcA3 ASN 4 H 0.01 -0.16 0.02 -0.55 8.53 7.85 1xgcA3 ASN 4 HA 0.00 -0.14 0.81 -0.75 4.76 4.67 1xgcA3 ASN 4 HB2 -0.00 0.07 -0.01 -0.04 2.88 2.90 1xgcA3 ASN 4 HB3 -0.00 0.11 0.18 -0.04 2.79 3.04 1xgcA3 ASN 4 HD21 -0.02 0.04 -0.09 -0.04 7.03 6.92 1xgcA3 ASN 4 HD22 -0.01 0.09 -0.03 -0.04 7.74 7.75 1xgcA3 PRO 5 HA -0.00 0.23 0.70 -0.51 4.44 4.85 1xgcA3 PRO 5 HB2 -0.01 0.09 -0.08 -0.04 2.28 2.24 1xgcA3 PRO 5 HB3 -0.00 0.11 -0.01 -0.04 2.02 2.08 1xgcA3 PRO 5 HG2 -0.01 0.02 -0.06 -0.04 2.03 1.94 1xgcA3 PRO 5 HG3 0.00 0.20 -0.12 -0.04 2.03 2.06 1xgcA3 PRO 5 HD2 0.01 0.07 -0.26 -0.04 3.68 3.46 1xgcA3 PRO 5 HD3 0.01 0.09 -0.74 -0.04 3.65 2.97 1xgcA3 ALA 6 H -0.01 0.12 0.01 -0.55 8.40 7.97 1xgcA3 ALA 6 HA -0.02 0.09 0.34 -0.75 4.34 4.01 1xgcA3 ALA 6 HB3 -0.02 0.07 0.02 -0.04 1.41 1.43 1xgcA3 CYS 7 H -0.00 0.01 0.17 -0.55 8.50 8.13 1xgcA3 CYS 7 HA 0.01 0.09 0.51 -0.75 4.58 4.43 1xgcA3 CYS 7 HB2 -0.06 0.23 -0.04 -0.04 2.97 3.06 1xgcA3 CYS 7 HB3 -0.01 0.01 -0.03 -0.04 2.97 2.90 1xgcA3 GLY 8 H -0.00 -0.00 0.22 -0.55 8.43 8.10 1xgcA3 GLY 8 HA2 0.04 0.19 0.72 -0.51 4.01 4.44 1xgcA3 GLY 8 HA3 0.01 -0.03 0.17 -0.51 4.01 3.65 1xgcA3 ARG 9 H -0.04 -0.06 -0.08 -0.55 8.46 7.72 1xgcA3 ARG 9 HA -0.14 0.16 0.46 -0.75 4.34 4.06 1xgcA3 ARG 9 HB2 -0.15 -0.01 0.05 -0.04 1.90 1.76 1xgcA3 ARG 9 HB3 -0.25 -0.08 0.04 -0.04 1.80 1.47 1xgcA3 ARG 9 HG2 -1.12 0.05 -0.17 -0.04 1.67 0.38 1xgcA3 ARG 9 HG3 -0.26 0.03 0.03 -0.04 1.67 1.43 1xgcA3 ARG 9 HD2 -0.14 0.03 -0.03 -0.04 3.22 3.04 1xgcA3 ARG 9 HD3 -0.12 -0.00 -0.02 -0.04 3.22 3.04 1xgcA3 HIS 10 H -0.00 -0.13 -0.21 -0.55 8.41 7.52 1xgcA3 HIS 10 HA 0.02 0.27 0.73 -0.75 4.63 4.90 1xgcA3 HIS 10 HB2 0.06 -0.16 0.09 -0.04 3.26 3.22 1xgcA3 HIS 10 HB3 0.04 0.08 -0.04 -0.04 3.20 3.24 1xgcA3 HIS 10 HD2 0.03 -0.02 -0.07 -0.04 6.97 6.87 1xgcA3 HIS 10 HE1 0.01 0.01 -0.03 -0.04 7.75 7.70 1xgcA3 TYR 11 H 0.26 0.04 0.07 -0.55 8.29 8.11 1xgcA3 TYR 11 HA 0.04 0.07 0.33 -0.75 4.56 4.25 1xgcA3 TYR 11 HB2 0.04 -0.03 0.14 -0.04 3.06 3.17 1xgcA3 TYR 11 HB3 0.02 -0.02 0.08 -0.04 2.98 3.03 1xgcA3 TYR 11 HD2 0.02 -0.02 -0.28 -0.04 7.15 6.82 1xgcA3 TYR 11 HE2 0.01 0.01 -0.04 -0.04 6.85 6.79 1xgcA3 SER 12 H 0.18 -0.18 -0.48 -0.55 8.46 7.43 1xgcA3 SER 12 HA 0.08 -0.04 0.43 -0.75 4.49 4.20 1xgcA3 SER 12 HB2 0.03 0.07 -0.14 -0.04 3.95 3.87 1xgcA3 SER 12 HB3 -0.01 0.16 0.10 -0.04 3.93 4.14 1xgcA3 CYS 13 H 0.16 0.43 0.10 -0.55 8.50 8.64 1xgcA3 CYS 13 HA 0.29 0.12 0.21 -0.75 4.58 4.44 1xgcA3 CYS 13 HB2 0.07 0.01 0.09 -0.04 2.97 3.09 1xgcA3 CYS 13 HB3 0.07 0.03 0.07 -0.04 2.97 3.09