============================================================================= 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 -2.569 2.720 -2.151 -99.200 -91.000 TYR 11 0.840 2.778 -0.358 4.834 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xgaA10 GLU 1 HA -0.09 -0.04 0.18 -0.75 4.29 3.59 1xgaA10 GLU 1 HB2 -0.13 0.08 0.17 -0.04 2.09 2.17 1xgaA10 GLU 1 HB3 -0.08 -0.06 0.10 -0.04 1.99 1.92 1xgaA10 GLU 1 HG2 -0.07 -0.08 -0.01 -0.04 2.34 2.14 1xgaA10 GLU 1 HG3 -0.10 -0.05 -0.35 -0.04 2.34 1.80 1xgaA10 CYS 2 H -0.14 0.17 0.14 -0.55 8.50 8.12 1xgaA10 CYS 2 HA -0.09 0.18 0.80 -0.75 4.58 4.71 1xgaA10 CYS 2 HB2 -0.26 0.13 -0.01 -0.04 2.97 2.78 1xgaA10 CYS 2 HB3 0.02 -0.01 -0.04 -0.04 2.97 2.90 1xgaA10 CYS 3 H -0.00 0.12 0.01 -0.55 8.50 8.08 1xgaA10 CYS 3 HA -0.15 0.03 0.51 -0.75 4.58 4.22 1xgaA10 CYS 3 HB2 -0.12 0.17 -0.43 -0.04 2.97 2.54 1xgaA10 CYS 3 HB3 -0.02 0.00 0.05 -0.04 2.97 2.96 1xgaA10 ASN 4 H 0.25 0.13 0.08 -0.55 8.53 8.45 1xgaA10 ASN 4 HA 0.10 0.31 0.77 -0.75 4.76 5.19 1xgaA10 ASN 4 HB2 0.11 -0.16 0.05 -0.04 2.88 2.84 1xgaA10 ASN 4 HB3 0.07 0.00 0.18 -0.04 2.79 3.00 1xgaA10 ASN 4 HD21 0.03 0.15 -0.13 -0.04 7.03 7.04 1xgaA10 ASN 4 HD22 0.06 -0.17 -0.12 -0.04 7.74 7.48 1xgaA10 PRO 5 HA -0.02 0.18 0.64 -0.51 4.44 4.74 1xgaA10 PRO 5 HB2 0.00 0.06 -0.01 -0.04 2.28 2.29 1xgaA10 PRO 5 HB3 -0.01 0.08 0.12 -0.04 2.02 2.17 1xgaA10 PRO 5 HG2 0.02 0.07 0.09 -0.04 2.03 2.17 1xgaA10 PRO 5 HG3 0.01 0.10 0.08 -0.04 2.03 2.18 1xgaA10 PRO 5 HD2 0.04 0.08 0.27 -0.04 3.68 4.03 1xgaA10 PRO 5 HD3 0.05 0.23 0.18 -0.04 3.65 4.07 1xgaA10 ALA 6 H 0.05 0.13 -0.08 -0.55 8.40 7.96 1xgaA10 ALA 6 HA 0.02 0.17 0.44 -0.75 4.34 4.21 1xgaA10 ALA 6 HB3 0.05 0.03 0.05 -0.04 1.41 1.49 1xgaA10 CYS 7 H 0.12 -0.02 -0.52 -0.55 8.50 7.53 1xgaA10 CYS 7 HA 0.24 0.11 0.32 -0.75 4.58 4.50 1xgaA10 CYS 7 HB2 0.34 0.25 0.00 -0.04 2.97 3.52 1xgaA10 CYS 7 HB3 0.34 0.08 -0.14 -0.04 2.97 3.20 1xgaA10 GLY 8 H 0.03 0.23 -1.12 -0.55 8.43 7.02 1xgaA10 GLY 8 HA2 -0.01 0.01 0.25 -0.51 4.01 3.75 1xgaA10 GLY 8 HA3 -0.02 0.10 0.23 -0.51 4.01 3.80 1xgaA10 ARG 9 H -0.13 0.01 -0.77 -0.55 8.46 7.01 1xgaA10 ARG 9 HA -0.04 0.15 0.71 -0.75 4.34 4.40 1xgaA10 ARG 9 HB2 -0.12 0.02 0.01 -0.04 1.90 1.76 1xgaA10 ARG 9 HB3 -0.12 -0.01 0.00 -0.04 1.80 1.63 1xgaA10 ARG 9 HG2 -1.02 -0.11 0.03 -0.04 1.67 0.53 1xgaA10 ARG 9 HG3 -0.42 0.02 -0.03 -0.04 1.67 1.20 1xgaA10 ARG 9 HD2 -0.18 -0.01 0.01 -0.04 3.22 3.00 1xgaA10 ARG 9 HD3 -0.20 -0.06 -0.03 -0.04 3.22 2.89 1xgaA10 HIS 10 H -0.18 0.03 0.00 -0.55 8.41 7.71 1xgaA10 HIS 10 HA 0.04 0.23 0.78 -0.75 4.63 4.92 1xgaA10 HIS 10 HB2 0.01 0.02 0.16 -0.04 3.26 3.42 1xgaA10 HIS 10 HB3 0.02 0.02 -0.06 -0.04 3.20 3.13 1xgaA10 HIS 10 HD2 0.05 0.03 -0.19 -0.04 6.97 6.81 1xgaA10 HIS 10 HE1 0.01 0.01 -0.03 -0.04 7.75 7.69 1xgaA10 TYR 11 H 0.23 0.19 -0.18 -0.55 8.29 7.99 1xgaA10 TYR 11 HA 0.08 -0.08 0.37 -0.75 4.56 4.18 1xgaA10 TYR 11 HB2 0.05 -0.02 -0.29 -0.04 3.06 2.77 1xgaA10 TYR 11 HB3 0.04 0.05 -0.09 -0.04 2.98 2.94 1xgaA10 TYR 11 HD2 0.03 0.01 -0.20 -0.04 7.15 6.95 1xgaA10 TYR 11 HE2 0.01 0.02 -0.09 -0.04 6.85 6.76 1xgaA10 SER 12 H -0.86 0.23 0.02 -0.55 8.46 7.31 1xgaA10 SER 12 HA -0.12 0.01 0.40 -0.75 4.49 4.03 1xgaA10 SER 12 HB2 -0.04 0.23 -0.10 -0.04 3.95 3.99 1xgaA10 SER 12 HB3 -0.12 -0.08 0.10 -0.04 3.93 3.79 1xgaA10 CYS 13 H -0.76 0.07 0.02 -0.55 8.50 7.29 1xgaA10 CYS 13 HA -0.15 0.18 0.39 -0.75 4.58 4.25 1xgaA10 CYS 13 HB2 -0.13 0.02 0.07 -0.04 2.97 2.88 1xgaA10 CYS 13 HB3 -0.33 0.28 -0.27 -0.04 2.97 2.61