============================================================================= 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 -2.626 9.184 6.488 -99.200 -91.000 TYR 11 0.840 -2.801 7.389 -0.174 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xgcA10 GLU 1 HA 0.00 0.04 0.17 -0.75 4.29 3.75 1xgcA10 GLU 1 HB2 0.00 0.16 0.02 -0.04 2.09 2.23 1xgcA10 GLU 1 HB3 0.00 -0.41 -0.11 -0.04 1.99 1.44 1xgcA10 GLU 1 HG2 0.00 0.02 -0.04 -0.04 2.34 2.28 1xgcA10 GLU 1 HG3 0.00 -0.04 -0.29 -0.04 2.34 1.97 1xgcA10 CYS 2 H 0.00 -0.07 -0.17 -0.55 8.50 7.71 1xgcA10 CYS 2 HA 0.00 0.14 0.41 -0.75 4.58 4.38 1xgcA10 CYS 2 HB2 0.00 0.05 0.00 -0.04 2.97 2.98 1xgcA10 CYS 2 HB3 0.00 0.19 -0.07 -0.04 2.97 3.05 1xgcA10 CYS 3 H 0.01 0.01 0.13 -0.55 8.50 8.09 1xgcA10 CYS 3 HA 0.01 0.16 0.77 -0.75 4.58 4.78 1xgcA10 CYS 3 HB2 0.01 0.02 0.05 -0.04 2.97 3.00 1xgcA10 CYS 3 HB3 0.01 0.05 0.02 -0.04 2.97 3.01 1xgcA10 ASN 4 H 0.01 -0.01 0.06 -0.55 8.53 8.04 1xgcA10 ASN 4 HA 0.02 -0.16 0.82 -0.75 4.76 4.69 1xgcA10 ASN 4 HB2 0.01 0.03 -0.03 -0.04 2.88 2.84 1xgcA10 ASN 4 HB3 0.01 0.11 0.18 -0.04 2.79 3.05 1xgcA10 ASN 4 HD21 0.01 0.04 -0.03 -0.04 7.03 7.01 1xgcA10 ASN 4 HD22 0.01 0.12 0.03 -0.04 7.74 7.86 1xgcA10 PRO 5 HA 0.01 0.30 0.74 -0.51 4.44 4.98 1xgcA10 PRO 5 HB2 -0.00 0.05 -0.08 -0.04 2.28 2.20 1xgcA10 PRO 5 HB3 -0.00 0.20 0.01 -0.04 2.02 2.19 1xgcA10 PRO 5 HG2 -0.01 0.02 -0.09 -0.04 2.03 1.91 1xgcA10 PRO 5 HG3 -0.00 0.16 -0.19 -0.04 2.03 1.96 1xgcA10 PRO 5 HD2 0.01 0.09 -0.36 -0.04 3.68 3.38 1xgcA10 PRO 5 HD3 0.01 -0.12 -0.72 -0.04 3.65 2.78 1xgcA10 ALA 6 H 0.01 0.15 0.00 -0.55 8.40 8.01 1xgcA10 ALA 6 HA 0.04 0.08 0.40 -0.75 4.34 4.10 1xgcA10 ALA 6 HB3 -0.01 0.07 0.01 -0.04 1.41 1.44 1xgcA10 CYS 7 H 0.04 0.01 0.17 -0.55 8.50 8.18 1xgcA10 CYS 7 HA 0.19 0.06 0.48 -0.75 4.58 4.56 1xgcA10 CYS 7 HB2 -0.09 0.19 -0.07 -0.04 2.97 2.96 1xgcA10 CYS 7 HB3 0.00 0.02 -0.05 -0.04 2.97 2.90 1xgcA10 GLY 8 H 0.08 -0.07 0.23 -0.55 8.43 8.12 1xgcA10 GLY 8 HA2 0.04 0.17 0.83 -0.51 4.01 4.53 1xgcA10 GLY 8 HA3 0.02 -0.01 0.18 -0.51 4.01 3.69 1xgcA10 ARG 9 H 0.04 -0.05 0.10 -0.55 8.46 8.00 1xgcA10 ARG 9 HA -0.13 0.13 0.36 -0.75 4.34 3.95 1xgcA10 ARG 9 HB2 -0.01 0.00 0.10 -0.04 1.90 1.95 1xgcA10 ARG 9 HB3 0.07 -0.04 0.00 -0.04 1.80 1.80 1xgcA10 ARG 9 HG2 -0.59 0.04 -0.04 -0.04 1.67 1.05 1xgcA10 ARG 9 HG3 -0.14 0.03 0.07 -0.04 1.67 1.59 1xgcA10 ARG 9 HD2 0.17 -0.01 -0.04 -0.04 3.22 3.30 1xgcA10 ARG 9 HD3 0.06 0.03 -0.01 -0.04 3.22 3.26 1xgcA10 HIS 10 H 0.09 -0.20 -0.59 -0.55 8.41 7.17 1xgcA10 HIS 10 HA -0.06 0.25 0.68 -0.75 4.63 4.74 1xgcA10 HIS 10 HB2 -0.21 -0.16 0.02 -0.04 3.26 2.87 1xgcA10 HIS 10 HB3 -0.30 0.08 -0.06 -0.04 3.20 2.88 1xgcA10 HIS 10 HD2 0.02 -0.10 -0.22 -0.04 6.97 6.63 1xgcA10 HIS 10 HE1 -0.03 -0.01 -0.02 -0.04 7.75 7.65 1xgcA10 TYR 11 H 0.10 0.03 -0.02 -0.55 8.29 7.84 1xgcA10 TYR 11 HA 0.04 0.07 0.31 -0.75 4.56 4.23 1xgcA10 TYR 11 HB2 0.04 -0.15 0.09 -0.04 3.06 3.00 1xgcA10 TYR 11 HB3 0.02 0.09 -0.00 -0.04 2.98 3.05 1xgcA10 TYR 11 HD2 0.04 -0.07 0.04 -0.04 7.15 7.12 1xgcA10 TYR 11 HE2 0.01 0.01 0.01 -0.04 6.85 6.83 1xgcA10 SER 12 H 0.15 -0.28 -0.70 -0.55 8.46 7.08 1xgcA10 SER 12 HA 0.05 -0.10 0.45 -0.75 4.49 4.14 1xgcA10 SER 12 HB2 0.04 0.15 0.01 -0.04 3.95 4.11 1xgcA10 SER 12 HB3 0.02 -0.09 0.10 -0.04 3.93 3.92 1xgcA10 CYS 13 H 0.06 0.45 0.19 -0.55 8.50 8.64 1xgcA10 CYS 13 HA 0.04 0.16 0.41 -0.75 4.58 4.43 1xgcA10 CYS 13 HB2 0.02 0.06 0.15 -0.04 2.97 3.16 1xgcA10 CYS 13 HB3 0.01 0.05 0.13 -0.04 2.97 3.12