============================================================================= 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 -2.466 2.702 -2.243 -99.200 -91.000 TYR 11 0.840 2.815 -0.333 4.877 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xgaA5 GLU 1 HA -0.07 -0.03 0.19 -0.75 4.29 3.62 1xgaA5 GLU 1 HB2 -0.11 0.13 0.17 -0.04 2.09 2.23 1xgaA5 GLU 1 HB3 -0.07 -0.06 0.10 -0.04 1.99 1.92 1xgaA5 GLU 1 HG2 -0.09 -0.04 -0.34 -0.04 2.34 1.83 1xgaA5 GLU 1 HG3 -0.08 0.03 0.00 -0.04 2.34 2.25 1xgaA5 CYS 2 H -0.11 0.17 0.14 -0.55 8.50 8.14 1xgaA5 CYS 2 HA -0.06 0.18 0.78 -0.75 4.58 4.72 1xgaA5 CYS 2 HB2 -0.12 0.13 -0.05 -0.04 2.97 2.88 1xgaA5 CYS 2 HB3 0.09 -0.00 -0.05 -0.04 2.97 2.97 1xgaA5 CYS 3 H 0.01 0.12 0.00 -0.55 8.50 8.09 1xgaA5 CYS 3 HA -0.16 0.04 0.50 -0.75 4.58 4.20 1xgaA5 CYS 3 HB2 -0.12 0.16 -0.43 -0.04 2.97 2.54 1xgaA5 CYS 3 HB3 -0.02 0.00 0.05 -0.04 2.97 2.96 1xgaA5 ASN 4 H 0.23 0.14 0.08 -0.55 8.53 8.43 1xgaA5 ASN 4 HA 0.10 0.31 0.76 -0.75 4.76 5.17 1xgaA5 ASN 4 HB2 0.10 -0.14 0.04 -0.04 2.88 2.84 1xgaA5 ASN 4 HB3 0.06 0.00 0.18 -0.04 2.79 2.99 1xgaA5 ASN 4 HD21 0.03 0.15 -0.13 -0.04 7.03 7.04 1xgaA5 ASN 4 HD22 0.07 -0.15 -0.12 -0.04 7.74 7.50 1xgaA5 PRO 5 HA -0.01 0.18 0.64 -0.51 4.44 4.74 1xgaA5 PRO 5 HB2 0.00 0.06 -0.01 -0.04 2.28 2.29 1xgaA5 PRO 5 HB3 -0.01 0.08 0.12 -0.04 2.02 2.17 1xgaA5 PRO 5 HG2 0.02 0.07 0.09 -0.04 2.03 2.17 1xgaA5 PRO 5 HG3 0.01 0.10 0.08 -0.04 2.03 2.19 1xgaA5 PRO 5 HD2 0.04 0.08 0.27 -0.04 3.68 4.03 1xgaA5 PRO 5 HD3 0.05 0.23 0.18 -0.04 3.65 4.07 1xgaA5 ALA 6 H 0.05 0.15 -0.07 -0.55 8.40 7.97 1xgaA5 ALA 6 HA 0.01 0.16 0.44 -0.75 4.34 4.19 1xgaA5 ALA 6 HB3 0.04 0.03 0.05 -0.04 1.41 1.49 1xgaA5 CYS 7 H 0.10 -0.02 -0.57 -0.55 8.50 7.46 1xgaA5 CYS 7 HA 0.10 0.12 0.32 -0.75 4.58 4.36 1xgaA5 CYS 7 HB2 0.31 0.25 -0.01 -0.04 2.97 3.47 1xgaA5 CYS 7 HB3 0.32 0.08 -0.17 -0.04 2.97 3.16 1xgaA5 GLY 8 H 0.00 0.25 -1.03 -0.55 8.43 7.11 1xgaA5 GLY 8 HA2 -0.03 0.01 0.27 -0.51 4.01 3.75 1xgaA5 GLY 8 HA3 -0.04 0.09 0.23 -0.51 4.01 3.78 1xgaA5 ARG 9 H -0.17 0.08 -0.57 -0.55 8.46 7.24 1xgaA5 ARG 9 HA -0.06 0.10 0.56 -0.75 4.34 4.19 1xgaA5 ARG 9 HB2 -0.41 -0.03 0.05 -0.04 1.90 1.47 1xgaA5 ARG 9 HB3 -0.12 0.02 -0.00 -0.04 1.80 1.66 1xgaA5 ARG 9 HG2 -0.11 -0.05 -0.03 -0.04 1.67 1.44 1xgaA5 ARG 9 HG3 -0.11 0.01 0.01 -0.04 1.67 1.54 1xgaA5 ARG 9 HD2 -0.04 0.01 0.01 -0.04 3.22 3.15 1xgaA5 ARG 9 HD3 -0.05 0.04 -0.04 -0.04 3.22 3.13 1xgaA5 HIS 10 H -0.37 0.09 -0.07 -0.55 8.41 7.51 1xgaA5 HIS 10 HA 0.04 0.22 0.78 -0.75 4.63 4.91 1xgaA5 HIS 10 HB2 0.01 0.01 0.15 -0.04 3.26 3.40 1xgaA5 HIS 10 HB3 0.02 0.02 -0.07 -0.04 3.20 3.13 1xgaA5 HIS 10 HD2 0.04 -0.01 -0.23 -0.04 6.97 6.73 1xgaA5 HIS 10 HE1 0.01 0.01 -0.04 -0.04 7.75 7.69 1xgaA5 TYR 11 H 0.20 0.22 -0.22 -0.55 8.29 7.95 1xgaA5 TYR 11 HA 0.09 -0.09 0.35 -0.75 4.56 4.16 1xgaA5 TYR 11 HB2 0.03 -0.02 -0.31 -0.04 3.06 2.72 1xgaA5 TYR 11 HB3 0.02 0.07 -0.08 -0.04 2.98 2.95 1xgaA5 TYR 11 HD2 0.02 0.03 -0.20 -0.04 7.15 6.95 1xgaA5 TYR 11 HE2 0.01 0.02 -0.08 -0.04 6.85 6.76 1xgaA5 SER 12 H -0.83 0.24 0.03 -0.55 8.46 7.34 1xgaA5 SER 12 HA -0.10 0.02 0.41 -0.75 4.49 4.06 1xgaA5 SER 12 HB2 -0.03 0.23 -0.11 -0.04 3.95 4.00 1xgaA5 SER 12 HB3 -0.11 -0.09 0.11 -0.04 3.93 3.79 1xgaA5 CYS 13 H -0.74 0.07 0.02 -0.55 8.50 7.31 1xgaA5 CYS 13 HA -0.14 0.17 0.39 -0.75 4.58 4.25 1xgaA5 CYS 13 HB2 -0.13 0.01 0.07 -0.04 2.97 2.88 1xgaA5 CYS 13 HB3 -0.32 0.28 -0.26 -0.04 2.97 2.63