============================================================================= 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 -2.532 2.413 -1.838 -99.200 -91.000 TYR 11 0.840 2.821 -0.458 4.797 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xgaA32 GLU 1 HA -0.04 -0.02 0.21 -0.75 4.29 3.68 1xgaA32 GLU 1 HB2 -0.05 -0.03 0.07 -0.04 2.09 2.05 1xgaA32 GLU 1 HB3 -0.04 -0.06 -0.01 -0.04 1.99 1.84 1xgaA32 GLU 1 HG2 -0.15 -0.11 0.16 -0.04 2.34 2.19 1xgaA32 GLU 1 HG3 -0.10 0.05 0.09 -0.04 2.34 2.34 1xgaA32 CYS 2 H -0.14 0.20 0.15 -0.55 8.50 8.15 1xgaA32 CYS 2 HA -0.09 0.15 0.72 -0.75 4.58 4.60 1xgaA32 CYS 2 HB2 -0.21 0.16 -0.14 -0.04 2.97 2.74 1xgaA32 CYS 2 HB3 -0.33 -0.04 -0.08 -0.04 2.97 2.48 1xgaA32 CYS 3 H -0.08 0.13 0.01 -0.55 8.50 8.01 1xgaA32 CYS 3 HA -0.26 0.03 0.50 -0.75 4.58 4.09 1xgaA32 CYS 3 HB2 -0.16 0.16 -0.36 -0.04 2.97 2.57 1xgaA32 CYS 3 HB3 -0.05 0.00 0.05 -0.04 2.97 2.93 1xgaA32 ASN 4 H 0.15 0.14 0.08 -0.55 8.53 8.35 1xgaA32 ASN 4 HA 0.07 0.31 0.76 -0.75 4.76 5.14 1xgaA32 ASN 4 HB2 0.02 -0.14 0.04 -0.04 2.88 2.76 1xgaA32 ASN 4 HB3 0.03 -0.00 0.18 -0.04 2.79 2.95 1xgaA32 ASN 4 HD21 -0.00 -0.05 -0.08 -0.04 7.03 6.85 1xgaA32 ASN 4 HD22 0.00 0.13 -0.10 -0.04 7.74 7.73 1xgaA32 PRO 5 HA -0.05 0.18 0.64 -0.51 4.44 4.70 1xgaA32 PRO 5 HB2 -0.01 0.06 -0.01 -0.04 2.28 2.28 1xgaA32 PRO 5 HB3 -0.03 0.08 0.12 -0.04 2.02 2.16 1xgaA32 PRO 5 HG2 0.00 0.07 0.09 -0.04 2.03 2.16 1xgaA32 PRO 5 HG3 -0.00 0.10 0.08 -0.04 2.03 2.17 1xgaA32 PRO 5 HD2 0.02 0.08 0.27 -0.04 3.68 4.01 1xgaA32 PRO 5 HD3 0.03 0.23 0.18 -0.04 3.65 4.05 1xgaA32 ALA 6 H 0.02 0.14 -0.08 -0.55 8.40 7.94 1xgaA32 ALA 6 HA 0.03 0.16 0.44 -0.75 4.34 4.22 1xgaA32 ALA 6 HB3 0.04 0.03 0.05 -0.04 1.41 1.49 1xgaA32 CYS 7 H 0.03 -0.03 -0.56 -0.55 8.50 7.39 1xgaA32 CYS 7 HA -0.19 0.12 0.33 -0.75 4.58 4.09 1xgaA32 CYS 7 HB2 0.14 0.23 -0.00 -0.04 2.97 3.29 1xgaA32 CYS 7 HB3 -0.23 0.09 -0.18 -0.04 2.97 2.61 1xgaA32 GLY 8 H 0.02 0.25 -1.03 -0.55 8.43 7.12 1xgaA32 GLY 8 HA2 -0.03 0.01 0.27 -0.51 4.01 3.75 1xgaA32 GLY 8 HA3 0.00 0.09 0.23 -0.51 4.01 3.82 1xgaA32 ARG 9 H 0.13 0.06 -0.64 -0.55 8.46 7.46 1xgaA32 ARG 9 HA 0.08 0.10 0.57 -0.75 4.34 4.34 1xgaA32 ARG 9 HB2 0.24 -0.03 0.04 -0.04 1.90 2.12 1xgaA32 ARG 9 HB3 0.09 0.02 -0.00 -0.04 1.80 1.86 1xgaA32 ARG 9 HG2 0.08 -0.05 -0.04 -0.04 1.67 1.62 1xgaA32 ARG 9 HG3 0.06 0.01 0.00 -0.04 1.67 1.70 1xgaA32 ARG 9 HD2 0.03 0.01 0.00 -0.04 3.22 3.22 1xgaA32 ARG 9 HD3 0.04 0.04 -0.07 -0.04 3.22 3.19 1xgaA32 HIS 10 H 0.32 0.07 -0.06 -0.55 8.41 8.20 1xgaA32 HIS 10 HA 0.04 0.22 0.77 -0.75 4.63 4.90 1xgaA32 HIS 10 HB2 0.01 0.03 0.13 -0.04 3.26 3.40 1xgaA32 HIS 10 HB3 0.02 0.00 -0.09 -0.04 3.20 3.09 1xgaA32 HIS 10 HD2 0.01 0.08 -0.05 -0.04 6.97 6.95 1xgaA32 HIS 10 HE1 0.03 0.03 -0.07 -0.04 7.75 7.69 1xgaA32 TYR 11 H 0.11 0.23 -0.21 -0.55 8.29 7.87 1xgaA32 TYR 11 HA -0.16 -0.09 0.34 -0.75 4.56 3.90 1xgaA32 TYR 11 HB2 -0.08 -0.03 -0.33 -0.04 3.06 2.58 1xgaA32 TYR 11 HB3 -0.04 0.07 -0.09 -0.04 2.98 2.88 1xgaA32 TYR 11 HD2 -0.04 0.00 -0.19 -0.04 7.15 6.88 1xgaA32 TYR 11 HE2 -0.02 0.02 -0.10 -0.04 6.85 6.71 1xgaA32 SER 12 H -0.92 0.23 0.02 -0.55 8.46 7.24 1xgaA32 SER 12 HA -0.15 0.02 0.40 -0.75 4.49 4.01 1xgaA32 SER 12 HB2 -0.07 0.23 -0.11 -0.04 3.95 3.96 1xgaA32 SER 12 HB3 -0.14 -0.07 0.11 -0.04 3.93 3.79 1xgaA32 CYS 13 H -0.82 0.08 0.02 -0.55 8.50 7.24 1xgaA32 CYS 13 HA -0.16 0.17 0.39 -0.75 4.58 4.23 1xgaA32 CYS 13 HB2 -0.15 0.02 0.09 -0.04 2.97 2.88 1xgaA32 CYS 13 HB3 -0.37 0.25 -0.26 -0.04 2.97 2.54