============================================================================= 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 -3.038 5.912 0.861 -99.200 -91.000 TYR 11 0.840 2.812 -0.352 4.849 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xgaA33 GLU 1 HA -0.04 -0.04 0.18 -0.75 4.29 3.64 1xgaA33 GLU 1 HB2 -0.17 0.08 0.17 -0.04 2.09 2.13 1xgaA33 GLU 1 HB3 -0.08 -0.05 0.10 -0.04 1.99 1.91 1xgaA33 GLU 1 HG2 -0.05 -0.08 -0.01 -0.04 2.34 2.15 1xgaA33 GLU 1 HG3 -0.09 -0.06 -0.35 -0.04 2.34 1.80 1xgaA33 CYS 2 H -0.19 0.18 0.14 -0.55 8.50 8.08 1xgaA33 CYS 2 HA -0.02 0.18 0.79 -0.75 4.58 4.77 1xgaA33 CYS 2 HB2 0.08 0.12 -0.04 -0.04 2.97 3.09 1xgaA33 CYS 2 HB3 -0.04 -0.01 -0.08 -0.04 2.97 2.80 1xgaA33 CYS 3 H -0.01 0.12 0.01 -0.55 8.50 8.07 1xgaA33 CYS 3 HA -0.19 0.04 0.50 -0.75 4.58 4.18 1xgaA33 CYS 3 HB2 -0.14 0.16 -0.43 -0.04 2.97 2.53 1xgaA33 CYS 3 HB3 -0.03 0.00 0.05 -0.04 2.97 2.94 1xgaA33 ASN 4 H 0.19 0.13 0.08 -0.55 8.53 8.38 1xgaA33 ASN 4 HA 0.08 0.31 0.77 -0.75 4.76 5.17 1xgaA33 ASN 4 HB2 0.07 -0.13 0.05 -0.04 2.88 2.82 1xgaA33 ASN 4 HB3 0.05 -0.03 0.18 -0.04 2.79 2.95 1xgaA33 ASN 4 HD21 0.04 -0.37 -0.26 -0.04 7.03 6.40 1xgaA33 ASN 4 HD22 0.02 0.15 -0.15 -0.04 7.74 7.72 1xgaA33 PRO 5 HA -0.02 0.18 0.64 -0.51 4.44 4.73 1xgaA33 PRO 5 HB2 0.00 0.06 -0.01 -0.04 2.28 2.29 1xgaA33 PRO 5 HB3 -0.01 0.08 0.12 -0.04 2.02 2.17 1xgaA33 PRO 5 HG2 0.01 0.07 0.09 -0.04 2.03 2.16 1xgaA33 PRO 5 HG3 0.01 0.10 0.08 -0.04 2.03 2.18 1xgaA33 PRO 5 HD2 0.03 0.08 0.27 -0.04 3.68 4.02 1xgaA33 PRO 5 HD3 0.04 0.23 0.18 -0.04 3.65 4.07 1xgaA33 ALA 6 H 0.04 0.14 -0.08 -0.55 8.40 7.95 1xgaA33 ALA 6 HA 0.02 0.17 0.45 -0.75 4.34 4.22 1xgaA33 ALA 6 HB3 0.03 0.03 0.05 -0.04 1.41 1.48 1xgaA33 CYS 7 H 0.08 -0.02 -0.54 -0.55 8.50 7.48 1xgaA33 CYS 7 HA 0.09 0.11 0.34 -0.75 4.58 4.37 1xgaA33 CYS 7 HB2 0.26 0.25 0.00 -0.04 2.97 3.44 1xgaA33 CYS 7 HB3 0.13 0.08 -0.14 -0.04 2.97 3.00 1xgaA33 GLY 8 H 0.05 0.24 -1.07 -0.55 8.43 7.10 1xgaA33 GLY 8 HA2 -0.01 0.01 0.25 -0.51 4.01 3.76 1xgaA33 GLY 8 HA3 0.01 0.10 0.23 -0.51 4.01 3.83 1xgaA33 ARG 9 H 0.06 0.04 -0.80 -0.55 8.46 7.21 1xgaA33 ARG 9 HA 0.05 0.11 0.58 -0.75 4.34 4.32 1xgaA33 ARG 9 HB2 0.07 -0.05 0.05 -0.04 1.90 1.94 1xgaA33 ARG 9 HB3 0.05 0.01 0.01 -0.04 1.80 1.84 1xgaA33 ARG 9 HG2 0.04 0.01 -0.02 -0.04 1.67 1.65 1xgaA33 ARG 9 HG3 0.03 0.01 0.00 -0.04 1.67 1.67 1xgaA33 ARG 9 HD2 0.02 0.01 -0.01 -0.04 3.22 3.20 1xgaA33 ARG 9 HD3 0.03 0.04 -0.15 -0.04 3.22 3.10 1xgaA33 HIS 10 H 0.14 0.05 -0.02 -0.55 8.41 8.04 1xgaA33 HIS 10 HA 0.04 0.23 0.78 -0.75 4.63 4.92 1xgaA33 HIS 10 HB2 0.02 0.01 -0.09 -0.04 3.26 3.15 1xgaA33 HIS 10 HB3 0.02 -0.07 0.08 -0.04 3.20 3.19 1xgaA33 HIS 10 HD2 -0.00 -0.05 -0.01 -0.04 6.97 6.87 1xgaA33 HIS 10 HE1 -0.00 -0.00 0.00 -0.04 7.75 7.70 1xgaA33 TYR 11 H 0.13 0.22 -0.22 -0.55 8.29 7.86 1xgaA33 TYR 11 HA -0.07 -0.09 0.34 -0.75 4.56 3.98 1xgaA33 TYR 11 HB2 -0.02 -0.01 -0.31 -0.04 3.06 2.68 1xgaA33 TYR 11 HB3 -0.03 0.06 -0.08 -0.04 2.98 2.88 1xgaA33 TYR 11 HD2 -0.03 0.02 -0.20 -0.04 7.15 6.90 1xgaA33 TYR 11 HE2 -0.02 0.02 -0.09 -0.04 6.85 6.72 1xgaA33 SER 12 H -0.95 0.23 0.03 -0.55 8.46 7.23 1xgaA33 SER 12 HA -0.19 0.01 0.40 -0.75 4.49 3.95 1xgaA33 SER 12 HB2 -0.25 0.23 -0.10 -0.04 3.95 3.80 1xgaA33 SER 12 HB3 -0.27 -0.08 0.11 -0.04 3.93 3.65 1xgaA33 CYS 13 H -0.79 0.07 0.03 -0.55 8.50 7.26 1xgaA33 CYS 13 HA -0.17 0.18 0.39 -0.75 4.58 4.22 1xgaA33 CYS 13 HB2 -0.15 0.02 0.07 -0.04 2.97 2.86 1xgaA33 CYS 13 HB3 -0.36 0.27 -0.26 -0.04 2.97 2.58