============================================================================= 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 -2.237 6.700 1.079 -99.200 -91.000 TYR 11 0.840 2.756 -0.490 4.917 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xgaA29 GLU 1 HA -0.14 -0.04 0.18 -0.75 4.29 3.54 1xgaA29 GLU 1 HB2 -0.12 0.08 0.16 -0.04 2.09 2.17 1xgaA29 GLU 1 HB3 -0.07 -0.05 0.09 -0.04 1.99 1.92 1xgaA29 GLU 1 HG2 -0.07 -0.08 -0.01 -0.04 2.34 2.14 1xgaA29 GLU 1 HG3 -0.10 -0.05 -0.36 -0.04 2.34 1.80 1xgaA29 CYS 2 H -0.13 0.17 0.14 -0.55 8.50 8.12 1xgaA29 CYS 2 HA -0.07 0.18 0.80 -0.75 4.58 4.74 1xgaA29 CYS 2 HB2 -0.09 0.14 -0.00 -0.04 2.97 2.97 1xgaA29 CYS 2 HB3 -0.01 -0.03 -0.02 -0.04 2.97 2.88 1xgaA29 CYS 3 H -0.01 0.12 0.01 -0.55 8.50 8.07 1xgaA29 CYS 3 HA -0.18 0.03 0.51 -0.75 4.58 4.18 1xgaA29 CYS 3 HB2 -0.12 0.17 -0.42 -0.04 2.97 2.56 1xgaA29 CYS 3 HB3 -0.03 0.00 0.05 -0.04 2.97 2.95 1xgaA29 ASN 4 H 0.23 0.14 0.09 -0.55 8.53 8.44 1xgaA29 ASN 4 HA 0.09 0.31 0.76 -0.75 4.76 5.17 1xgaA29 ASN 4 HB2 0.07 -0.15 0.04 -0.04 2.88 2.80 1xgaA29 ASN 4 HB3 0.05 -0.01 0.18 -0.04 2.79 2.97 1xgaA29 ASN 4 HD21 0.01 0.15 -0.13 -0.04 7.03 7.02 1xgaA29 ASN 4 HD22 0.03 -0.18 -0.14 -0.04 7.74 7.41 1xgaA29 PRO 5 HA -0.02 0.18 0.65 -0.51 4.44 4.74 1xgaA29 PRO 5 HB2 0.00 0.06 -0.01 -0.04 2.28 2.29 1xgaA29 PRO 5 HB3 -0.01 0.08 0.12 -0.04 2.02 2.17 1xgaA29 PRO 5 HG2 0.01 0.07 0.09 -0.04 2.03 2.17 1xgaA29 PRO 5 HG3 0.01 0.10 0.08 -0.04 2.03 2.17 1xgaA29 PRO 5 HD2 0.03 0.08 0.28 -0.04 3.68 4.03 1xgaA29 PRO 5 HD3 0.04 0.23 0.18 -0.04 3.65 4.06 1xgaA29 ALA 6 H 0.04 0.14 -0.07 -0.55 8.40 7.97 1xgaA29 ALA 6 HA 0.02 0.17 0.45 -0.75 4.34 4.23 1xgaA29 ALA 6 HB3 0.03 0.03 0.05 -0.04 1.41 1.48 1xgaA29 CYS 7 H 0.09 -0.02 -0.58 -0.55 8.50 7.44 1xgaA29 CYS 7 HA 0.08 0.13 0.35 -0.75 4.58 4.39 1xgaA29 CYS 7 HB2 0.29 0.24 0.02 -0.04 2.97 3.48 1xgaA29 CYS 7 HB3 0.16 0.08 -0.12 -0.04 2.97 3.06 1xgaA29 GLY 8 H 0.05 0.24 -1.11 -0.55 8.43 7.06 1xgaA29 GLY 8 HA2 0.02 0.02 0.26 -0.51 4.01 3.80 1xgaA29 GLY 8 HA3 0.01 0.10 0.23 -0.51 4.01 3.84 1xgaA29 ARG 9 H 0.06 0.06 -0.79 -0.55 8.46 7.24 1xgaA29 ARG 9 HA 0.04 0.08 0.47 -0.75 4.34 4.17 1xgaA29 ARG 9 HB2 0.07 -0.04 0.03 -0.04 1.90 1.92 1xgaA29 ARG 9 HB3 0.06 0.01 -0.02 -0.04 1.80 1.81 1xgaA29 ARG 9 HG2 0.03 0.01 -0.02 -0.04 1.67 1.65 1xgaA29 ARG 9 HG3 0.04 0.02 0.00 -0.04 1.67 1.68 1xgaA29 ARG 9 HD2 0.04 0.00 0.00 -0.04 3.22 3.22 1xgaA29 ARG 9 HD3 0.03 -0.00 -0.01 -0.04 3.22 3.20 1xgaA29 HIS 10 H 0.15 0.12 -0.13 -0.55 8.41 8.01 1xgaA29 HIS 10 HA 0.04 0.18 0.63 -0.75 4.63 4.74 1xgaA29 HIS 10 HB2 0.02 0.01 -0.22 -0.04 3.26 3.03 1xgaA29 HIS 10 HB3 0.02 -0.07 0.08 -0.04 3.20 3.19 1xgaA29 HIS 10 HD2 0.01 -0.03 -0.01 -0.04 6.97 6.89 1xgaA29 HIS 10 HE1 -0.00 -0.01 -0.01 -0.04 7.75 7.68 1xgaA29 TYR 11 H 0.22 0.20 -0.07 -0.55 8.29 8.09 1xgaA29 TYR 11 HA 0.05 -0.08 0.40 -0.75 4.56 4.18 1xgaA29 TYR 11 HB2 0.03 -0.00 -0.24 -0.04 3.06 2.81 1xgaA29 TYR 11 HB3 0.03 0.04 -0.04 -0.04 2.98 2.97 1xgaA29 TYR 11 HD2 0.02 0.01 -0.18 -0.04 7.15 6.96 1xgaA29 TYR 11 HE2 0.01 0.02 -0.09 -0.04 6.85 6.75 1xgaA29 SER 12 H -0.86 0.23 0.02 -0.55 8.46 7.30 1xgaA29 SER 12 HA -0.09 0.01 0.40 -0.75 4.49 4.05 1xgaA29 SER 12 HB2 0.06 0.23 -0.10 -0.04 3.95 4.10 1xgaA29 SER 12 HB3 -0.08 -0.07 0.10 -0.04 3.93 3.84 1xgaA29 CYS 13 H -0.76 0.07 0.03 -0.55 8.50 7.29 1xgaA29 CYS 13 HA -0.14 0.18 0.39 -0.75 4.58 4.25 1xgaA29 CYS 13 HB2 -0.13 0.02 0.08 -0.04 2.97 2.89 1xgaA29 CYS 13 HB3 -0.33 0.27 -0.26 -0.04 2.97 2.61