============================================================================= 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 -2.520 2.456 -1.831 -99.200 -91.000 TYR 11 0.840 2.841 -0.461 4.844 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xgaA6 GLU 1 HA -0.04 -0.02 0.20 -0.75 4.29 3.68 1xgaA6 GLU 1 HB2 -0.05 -0.03 0.07 -0.04 2.09 2.05 1xgaA6 GLU 1 HB3 -0.05 -0.06 -0.01 -0.04 1.99 1.84 1xgaA6 GLU 1 HG2 -0.15 -0.13 0.16 -0.04 2.34 2.17 1xgaA6 GLU 1 HG3 -0.10 0.06 0.10 -0.04 2.34 2.35 1xgaA6 CYS 2 H -0.14 0.19 0.15 -0.55 8.50 8.16 1xgaA6 CYS 2 HA -0.10 0.16 0.75 -0.75 4.58 4.64 1xgaA6 CYS 2 HB2 -0.24 0.16 -0.11 -0.04 2.97 2.74 1xgaA6 CYS 2 HB3 -0.34 -0.04 -0.08 -0.04 2.97 2.48 1xgaA6 CYS 3 H -0.09 0.14 0.00 -0.55 8.50 8.01 1xgaA6 CYS 3 HA -0.27 0.02 0.50 -0.75 4.58 4.09 1xgaA6 CYS 3 HB2 -0.16 0.16 -0.36 -0.04 2.97 2.57 1xgaA6 CYS 3 HB3 -0.06 0.00 0.05 -0.04 2.97 2.92 1xgaA6 ASN 4 H 0.14 0.14 0.08 -0.55 8.53 8.35 1xgaA6 ASN 4 HA 0.07 0.31 0.76 -0.75 4.76 5.14 1xgaA6 ASN 4 HB2 0.02 -0.14 0.04 -0.04 2.88 2.75 1xgaA6 ASN 4 HB3 0.03 0.01 0.17 -0.04 2.79 2.96 1xgaA6 ASN 4 HD21 -0.00 0.15 -0.13 -0.04 7.03 7.00 1xgaA6 ASN 4 HD22 -0.02 -0.17 -0.13 -0.04 7.74 7.38 1xgaA6 PRO 5 HA -0.04 0.18 0.64 -0.51 4.44 4.71 1xgaA6 PRO 5 HB2 -0.00 0.06 -0.01 -0.04 2.28 2.28 1xgaA6 PRO 5 HB3 -0.02 0.08 0.12 -0.04 2.02 2.16 1xgaA6 PRO 5 HG2 0.01 0.07 0.09 -0.04 2.03 2.16 1xgaA6 PRO 5 HG3 -0.00 0.10 0.08 -0.04 2.03 2.17 1xgaA6 PRO 5 HD2 0.02 0.08 0.27 -0.04 3.68 4.01 1xgaA6 PRO 5 HD3 0.03 0.23 0.18 -0.04 3.65 4.05 1xgaA6 ALA 6 H 0.02 0.14 -0.09 -0.55 8.40 7.92 1xgaA6 ALA 6 HA 0.03 0.17 0.46 -0.75 4.34 4.24 1xgaA6 ALA 6 HB3 0.04 0.03 0.05 -0.04 1.41 1.49 1xgaA6 CYS 7 H 0.03 -0.01 -0.57 -0.55 8.50 7.40 1xgaA6 CYS 7 HA -0.17 0.13 0.33 -0.75 4.58 4.11 1xgaA6 CYS 7 HB2 0.14 0.25 -0.00 -0.04 2.97 3.32 1xgaA6 CYS 7 HB3 -0.22 0.08 -0.18 -0.04 2.97 2.61 1xgaA6 GLY 8 H 0.03 0.22 -1.09 -0.55 8.43 7.05 1xgaA6 GLY 8 HA2 -0.02 0.02 0.26 -0.51 4.01 3.76 1xgaA6 GLY 8 HA3 0.01 0.09 0.23 -0.51 4.01 3.82 1xgaA6 ARG 9 H 0.13 0.07 -0.62 -0.55 8.46 7.49 1xgaA6 ARG 9 HA 0.08 0.10 0.56 -0.75 4.34 4.33 1xgaA6 ARG 9 HB2 0.23 -0.02 0.04 -0.04 1.90 2.10 1xgaA6 ARG 9 HB3 0.08 0.02 -0.02 -0.04 1.80 1.85 1xgaA6 ARG 9 HG2 0.06 -0.06 -0.07 -0.04 1.67 1.57 1xgaA6 ARG 9 HG3 0.05 0.01 -0.00 -0.04 1.67 1.69 1xgaA6 ARG 9 HD2 0.03 0.00 0.01 -0.04 3.22 3.22 1xgaA6 ARG 9 HD3 0.04 0.04 -0.00 -0.04 3.22 3.26 1xgaA6 HIS 10 H 0.31 0.08 -0.09 -0.55 8.41 8.16 1xgaA6 HIS 10 HA 0.04 0.22 0.74 -0.75 4.63 4.88 1xgaA6 HIS 10 HB2 0.02 0.03 0.13 -0.04 3.26 3.40 1xgaA6 HIS 10 HB3 0.02 0.02 -0.12 -0.04 3.20 3.07 1xgaA6 HIS 10 HD2 0.01 0.07 -0.05 -0.04 6.97 6.95 1xgaA6 HIS 10 HE1 0.02 0.03 -0.07 -0.04 7.75 7.69 1xgaA6 TYR 11 H 0.12 0.25 -0.14 -0.55 8.29 7.96 1xgaA6 TYR 11 HA -0.15 -0.08 0.37 -0.75 4.56 3.94 1xgaA6 TYR 11 HB2 -0.08 -0.04 -0.27 -0.04 3.06 2.63 1xgaA6 TYR 11 HB3 -0.04 0.07 -0.07 -0.04 2.98 2.90 1xgaA6 TYR 11 HD2 -0.04 0.01 -0.20 -0.04 7.15 6.88 1xgaA6 TYR 11 HE2 -0.02 0.03 -0.09 -0.04 6.85 6.72 1xgaA6 SER 12 H -0.89 0.24 0.03 -0.55 8.46 7.29 1xgaA6 SER 12 HA -0.14 0.02 0.41 -0.75 4.49 4.02 1xgaA6 SER 12 HB2 -0.06 0.21 -0.14 -0.04 3.95 3.92 1xgaA6 SER 12 HB3 -0.14 -0.06 0.12 -0.04 3.93 3.81 1xgaA6 CYS 13 H -0.83 0.08 0.02 -0.55 8.50 7.23 1xgaA6 CYS 13 HA -0.16 0.18 0.39 -0.75 4.58 4.23 1xgaA6 CYS 13 HB2 -0.16 0.02 0.09 -0.04 2.97 2.88 1xgaA6 CYS 13 HB3 -0.37 0.25 -0.27 -0.04 2.97 2.53