============================================================================= 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 -2.931 5.963 0.942 -99.200 -91.000 TYR 11 0.840 2.840 -0.350 4.931 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xgaA25 GLU 1 HA -0.05 -0.03 0.19 -0.75 4.29 3.65 1xgaA25 GLU 1 HB2 -0.15 0.15 0.15 -0.04 2.09 2.20 1xgaA25 GLU 1 HB3 -0.07 -0.05 0.09 -0.04 1.99 1.92 1xgaA25 GLU 1 HG2 -0.08 -0.04 -0.34 -0.04 2.34 1.83 1xgaA25 GLU 1 HG3 -0.08 0.01 -0.01 -0.04 2.34 2.22 1xgaA25 CYS 2 H -0.19 0.17 0.13 -0.55 8.50 8.07 1xgaA25 CYS 2 HA -0.02 0.18 0.78 -0.75 4.58 4.76 1xgaA25 CYS 2 HB2 0.08 0.13 -0.06 -0.04 2.97 3.08 1xgaA25 CYS 2 HB3 -0.04 -0.01 -0.07 -0.04 2.97 2.81 1xgaA25 CYS 3 H -0.01 0.12 0.01 -0.55 8.50 8.07 1xgaA25 CYS 3 HA -0.20 0.03 0.51 -0.75 4.58 4.16 1xgaA25 CYS 3 HB2 -0.14 0.16 -0.42 -0.04 2.97 2.53 1xgaA25 CYS 3 HB3 -0.03 0.00 0.05 -0.04 2.97 2.95 1xgaA25 ASN 4 H 0.18 0.13 0.09 -0.55 8.53 8.38 1xgaA25 ASN 4 HA 0.08 0.31 0.76 -0.75 4.76 5.17 1xgaA25 ASN 4 HB2 0.07 -0.15 0.05 -0.04 2.88 2.80 1xgaA25 ASN 4 HB3 0.05 -0.00 0.18 -0.04 2.79 2.97 1xgaA25 ASN 4 HD21 0.04 -0.05 -0.08 -0.04 7.03 6.90 1xgaA25 ASN 4 HD22 0.02 0.13 -0.09 -0.04 7.74 7.76 1xgaA25 PRO 5 HA -0.01 0.18 0.64 -0.51 4.44 4.74 1xgaA25 PRO 5 HB2 0.01 0.06 -0.01 -0.04 2.28 2.29 1xgaA25 PRO 5 HB3 -0.01 0.08 0.12 -0.04 2.02 2.18 1xgaA25 PRO 5 HG2 0.01 0.07 0.09 -0.04 2.03 2.17 1xgaA25 PRO 5 HG3 0.01 0.10 0.08 -0.04 2.03 2.18 1xgaA25 PRO 5 HD2 0.03 0.08 0.27 -0.04 3.68 4.02 1xgaA25 PRO 5 HD3 0.04 0.23 0.18 -0.04 3.65 4.07 1xgaA25 ALA 6 H 0.04 0.14 -0.08 -0.55 8.40 7.96 1xgaA25 ALA 6 HA 0.03 0.17 0.45 -0.75 4.34 4.23 1xgaA25 ALA 6 HB3 0.03 0.03 0.05 -0.04 1.41 1.48 1xgaA25 CYS 7 H 0.08 -0.03 -0.55 -0.55 8.50 7.46 1xgaA25 CYS 7 HA 0.09 0.12 0.34 -0.75 4.58 4.38 1xgaA25 CYS 7 HB2 0.25 0.24 0.01 -0.04 2.97 3.42 1xgaA25 CYS 7 HB3 0.12 0.08 -0.14 -0.04 2.97 3.00 1xgaA25 GLY 8 H 0.05 0.25 -1.07 -0.55 8.43 7.11 1xgaA25 GLY 8 HA2 0.00 0.01 0.26 -0.51 4.01 3.77 1xgaA25 GLY 8 HA3 0.01 0.10 0.23 -0.51 4.01 3.84 1xgaA25 ARG 9 H 0.06 0.05 -0.81 -0.55 8.46 7.21 1xgaA25 ARG 9 HA 0.05 0.10 0.55 -0.75 4.34 4.28 1xgaA25 ARG 9 HB2 0.07 -0.04 0.05 -0.04 1.90 1.94 1xgaA25 ARG 9 HB3 0.06 0.02 -0.01 -0.04 1.80 1.82 1xgaA25 ARG 9 HG2 0.03 0.02 -0.02 -0.04 1.67 1.65 1xgaA25 ARG 9 HG3 0.04 -0.03 -0.04 -0.04 1.67 1.59 1xgaA25 ARG 9 HD2 0.03 0.02 0.01 -0.04 3.22 3.24 1xgaA25 ARG 9 HD3 0.02 -0.00 -0.01 -0.04 3.22 3.19 1xgaA25 HIS 10 H 0.14 0.08 -0.06 -0.55 8.41 8.02 1xgaA25 HIS 10 HA 0.04 0.21 0.74 -0.75 4.63 4.87 1xgaA25 HIS 10 HB2 0.02 0.02 -0.13 -0.04 3.26 3.13 1xgaA25 HIS 10 HB3 0.02 -0.07 0.06 -0.04 3.20 3.16 1xgaA25 HIS 10 HD2 -0.00 -0.05 -0.01 -0.04 6.97 6.86 1xgaA25 HIS 10 HE1 -0.00 -0.01 0.00 -0.04 7.75 7.70 1xgaA25 TYR 11 H 0.12 0.21 -0.15 -0.55 8.29 7.92 1xgaA25 TYR 11 HA -0.07 -0.10 0.33 -0.75 4.56 3.97 1xgaA25 TYR 11 HB2 -0.02 0.01 -0.26 -0.04 3.06 2.75 1xgaA25 TYR 11 HB3 -0.04 0.05 -0.06 -0.04 2.98 2.89 1xgaA25 TYR 11 HD2 -0.03 0.03 -0.19 -0.04 7.15 6.92 1xgaA25 TYR 11 HE2 -0.02 0.02 -0.08 -0.04 6.85 6.73 1xgaA25 SER 12 H -0.97 0.23 0.04 -0.55 8.46 7.21 1xgaA25 SER 12 HA -0.20 0.02 0.40 -0.75 4.49 3.96 1xgaA25 SER 12 HB2 -0.27 0.24 -0.10 -0.04 3.95 3.77 1xgaA25 SER 12 HB3 -0.26 -0.12 0.12 -0.04 3.93 3.63 1xgaA25 CYS 13 H -0.83 0.07 0.03 -0.55 8.50 7.23 1xgaA25 CYS 13 HA -0.17 0.17 0.39 -0.75 4.58 4.22 1xgaA25 CYS 13 HB2 -0.15 0.01 0.08 -0.04 2.97 2.87 1xgaA25 CYS 13 HB3 -0.34 0.27 -0.25 -0.04 2.97 2.60