============================================================================= 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 3.217 3.666 5.393 -99.200 -91.000 TYR 11 0.840 -0.897 -1.480 0.448 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xgbA13 GLU 1 HA -0.01 -0.10 0.15 -0.75 4.29 3.56 1xgbA13 GLU 1 HB2 -0.01 -0.03 -0.02 -0.04 2.09 1.99 1xgbA13 GLU 1 HB3 -0.00 0.02 0.08 -0.04 1.99 2.05 1xgbA13 GLU 1 HG2 -0.01 -0.02 0.00 -0.04 2.34 2.27 1xgbA13 GLU 1 HG3 -0.02 -0.03 0.00 -0.04 2.34 2.25 1xgbA13 CYS 2 H 0.02 0.53 0.03 -0.55 8.50 8.54 1xgbA13 CYS 2 HA 0.01 -0.05 0.25 -0.75 4.58 4.03 1xgbA13 CYS 2 HB2 0.02 0.22 0.22 -0.04 2.97 3.38 1xgbA13 CYS 2 HB3 0.01 -0.05 0.00 -0.04 2.97 2.90 1xgbA13 CYS 3 H 0.04 0.15 -0.00 -0.55 8.50 8.15 1xgbA13 CYS 3 HA 0.12 -0.08 0.28 -0.75 4.58 4.15 1xgbA13 CYS 3 HB2 0.04 0.16 -0.18 -0.04 2.97 2.95 1xgbA13 CYS 3 HB3 0.04 -0.14 0.21 -0.04 2.97 3.04 1xgbA13 ASN 4 H 0.33 0.02 -0.59 -0.55 8.53 7.74 1xgbA13 ASN 4 HA 0.06 0.21 0.67 -0.75 4.76 4.95 1xgbA13 ASN 4 HB2 -0.03 -0.03 -0.09 -0.04 2.88 2.69 1xgbA13 ASN 4 HB3 0.02 0.31 -0.14 -0.04 2.79 2.93 1xgbA13 ASN 4 HD21 -0.17 -0.07 -0.05 -0.04 7.03 6.70 1xgbA13 ASN 4 HD22 -0.12 -0.02 -0.10 -0.04 7.74 7.46 1xgbA13 PRO 5 HA 0.03 0.13 0.38 -0.51 4.44 4.48 1xgbA13 PRO 5 HB2 0.03 0.02 0.08 -0.04 2.28 2.37 1xgbA13 PRO 5 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 1xgbA13 PRO 5 HG2 0.03 0.02 0.01 -0.04 2.03 2.05 1xgbA13 PRO 5 HG3 0.00 0.02 0.05 -0.04 2.03 2.06 1xgbA13 PRO 5 HD2 0.07 0.08 0.23 -0.04 3.68 4.01 1xgbA13 PRO 5 HD3 -0.05 0.12 0.11 -0.04 3.65 3.79 1xgbA13 ALA 6 H 0.24 0.15 -0.84 -0.55 8.40 7.41 1xgbA13 ALA 6 HA 0.06 0.15 0.44 -0.75 4.34 4.24 1xgbA13 ALA 6 HB3 0.05 0.04 -0.05 -0.04 1.41 1.41 1xgbA13 CYS 7 H 0.02 0.31 0.03 -0.55 8.50 8.31 1xgbA13 CYS 7 HA -0.31 -0.13 0.42 -0.75 4.58 3.80 1xgbA13 CYS 7 HB2 -0.09 0.03 0.02 -0.04 2.97 2.88 1xgbA13 CYS 7 HB3 -0.11 0.00 0.01 -0.04 2.97 2.83 1xgbA13 GLY 8 H -0.14 0.11 -0.19 -0.55 8.43 7.67 1xgbA13 GLY 8 HA2 -0.07 0.05 0.38 -0.51 4.01 3.86 1xgbA13 GLY 8 HA3 -0.16 0.08 0.52 -0.51 4.01 3.94 1xgbA13 ARG 9 H -0.47 0.31 0.33 -0.55 8.46 8.08 1xgbA13 ARG 9 HA -0.06 0.15 0.66 -0.75 4.34 4.34 1xgbA13 ARG 9 HB2 0.01 0.01 0.00 -0.04 1.90 1.88 1xgbA13 ARG 9 HB3 0.01 0.01 0.13 -0.04 1.80 1.92 1xgbA13 ARG 9 HG2 0.04 -0.06 0.00 -0.04 1.67 1.62 1xgbA13 ARG 9 HG3 0.06 0.01 0.01 -0.04 1.67 1.71 1xgbA13 ARG 9 HD2 -0.02 0.07 -0.26 -0.04 3.22 2.97 1xgbA13 ARG 9 HD3 0.02 -0.01 -0.07 -0.04 3.22 3.12 1xgbA13 HIS 10 H -0.34 0.02 -1.07 -0.55 8.41 6.47 1xgbA13 HIS 10 HA -0.23 -0.17 0.32 -0.75 4.63 3.80 1xgbA13 HIS 10 HB2 -0.09 -0.05 -0.07 -0.04 3.26 3.02 1xgbA13 HIS 10 HB3 -0.08 0.16 -0.30 -0.04 3.20 2.93 1xgbA13 HIS 10 HD2 -0.04 -0.06 0.00 -0.04 6.97 6.83 1xgbA13 HIS 10 HE1 -0.00 -0.05 0.00 -0.04 7.75 7.66 1xgbA13 TYR 11 H -0.64 0.07 0.12 -0.55 8.29 7.29 1xgbA13 TYR 11 HA -0.08 0.09 0.31 -0.75 4.56 4.12 1xgbA13 TYR 11 HB2 -0.08 -0.20 -0.00 -0.04 3.06 2.73 1xgbA13 TYR 11 HB3 -0.06 0.05 0.11 -0.04 2.98 3.05 1xgbA13 TYR 11 HD2 -0.03 -0.24 -0.08 -0.04 7.15 6.77 1xgbA13 TYR 11 HE2 -0.00 -0.13 -0.43 -0.04 6.85 6.25 1xgbA13 SER 12 H 0.07 0.10 0.16 -0.55 8.46 8.24 1xgbA13 SER 12 HA -0.07 0.09 0.47 -0.75 4.49 4.23 1xgbA13 SER 12 HB2 0.00 0.02 0.11 -0.04 3.95 4.04 1xgbA13 SER 12 HB3 -0.00 0.01 0.06 -0.04 3.93 3.96 1xgbA13 CYS 13 H -0.03 0.12 0.10 -0.55 8.50 8.15 1xgbA13 CYS 13 HA -0.01 0.13 0.22 -0.75 4.58 4.17 1xgbA13 CYS 13 HB2 -0.02 0.01 -0.03 -0.04 2.97 2.89 1xgbA13 CYS 13 HB3 -0.03 0.04 -0.10 -0.04 2.97 2.84