============================================================================= 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 5.300 -1.205 4.624 -99.200 -91.000 TYR 11 0.840 -0.982 -1.084 0.449 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xgbA4 GLU 1 HA -0.00 -0.08 0.17 -0.75 4.29 3.63 1xgbA4 GLU 1 HB2 0.02 -0.02 0.21 -0.04 2.09 2.26 1xgbA4 GLU 1 HB3 0.00 -0.04 0.05 -0.04 1.99 1.96 1xgbA4 GLU 1 HG2 -0.01 -0.01 0.00 -0.04 2.34 2.28 1xgbA4 GLU 1 HG3 0.00 0.01 -0.21 -0.04 2.34 2.10 1xgbA4 CYS 2 H 0.06 0.40 -0.09 -0.55 8.50 8.32 1xgbA4 CYS 2 HA 0.06 -0.07 0.21 -0.75 4.58 4.03 1xgbA4 CYS 2 HB2 0.01 0.25 -0.17 -0.04 2.97 3.02 1xgbA4 CYS 2 HB3 0.02 0.01 -0.02 -0.04 2.97 2.94 1xgbA4 CYS 3 H 0.13 0.16 -0.03 -0.55 8.50 8.22 1xgbA4 CYS 3 HA 0.28 -0.19 0.35 -0.75 4.58 4.26 1xgbA4 CYS 3 HB2 0.06 0.16 -0.16 -0.04 2.97 2.99 1xgbA4 CYS 3 HB3 0.07 -0.04 0.08 -0.04 2.97 3.03 1xgbA4 ASN 4 H 0.01 0.03 -0.38 -0.55 8.53 7.65 1xgbA4 ASN 4 HA -0.08 0.31 0.80 -0.75 4.76 5.03 1xgbA4 ASN 4 HB2 -0.21 -0.03 -0.04 -0.04 2.88 2.55 1xgbA4 ASN 4 HB3 -0.11 0.32 -0.08 -0.04 2.79 2.87 1xgbA4 ASN 4 HD21 -0.33 -0.07 -0.01 -0.04 7.03 6.59 1xgbA4 ASN 4 HD22 -0.32 -0.01 -0.02 -0.04 7.74 7.35 1xgbA4 PRO 5 HA -0.06 0.16 0.42 -0.51 4.44 4.45 1xgbA4 PRO 5 HB2 -0.01 0.06 0.02 -0.04 2.28 2.31 1xgbA4 PRO 5 HB3 -0.04 0.05 0.10 -0.04 2.02 2.09 1xgbA4 PRO 5 HG2 0.02 0.03 0.03 -0.04 2.03 2.06 1xgbA4 PRO 5 HG3 -0.02 0.06 0.07 -0.04 2.03 2.10 1xgbA4 PRO 5 HD2 0.09 -0.12 0.09 -0.04 3.68 3.70 1xgbA4 PRO 5 HD3 -0.09 0.20 0.43 -0.04 3.65 4.15 1xgbA4 ALA 6 H 0.14 -0.03 -0.33 -0.55 8.40 7.62 1xgbA4 ALA 6 HA 0.05 0.31 0.47 -0.75 4.34 4.42 1xgbA4 ALA 6 HB3 0.02 0.04 -0.01 -0.04 1.41 1.42 1xgbA4 CYS 7 H 0.23 -0.00 -0.24 -0.55 8.50 7.94 1xgbA4 CYS 7 HA -0.08 -0.19 0.33 -0.75 4.58 3.88 1xgbA4 CYS 7 HB2 -0.01 0.15 -0.25 -0.04 2.97 2.82 1xgbA4 CYS 7 HB3 -0.12 0.08 0.21 -0.04 2.97 3.10 1xgbA4 GLY 8 H 0.15 -0.01 -0.45 -0.55 8.43 7.57 1xgbA4 GLY 8 HA2 -0.18 0.18 0.37 -0.51 4.01 3.87 1xgbA4 GLY 8 HA3 -0.05 0.03 0.24 -0.51 4.01 3.72 1xgbA4 ARG 9 H -0.96 0.01 -0.16 -0.55 8.46 6.80 1xgbA4 ARG 9 HA -0.20 0.24 0.63 -0.75 4.34 4.25 1xgbA4 ARG 9 HB2 -0.52 -0.05 -0.07 -0.04 1.90 1.23 1xgbA4 ARG 9 HB3 -0.13 0.06 0.07 -0.04 1.80 1.75 1xgbA4 ARG 9 HG2 -0.02 -0.12 -0.09 -0.04 1.67 1.40 1xgbA4 ARG 9 HG3 0.08 0.04 -0.03 -0.04 1.67 1.71 1xgbA4 ARG 9 HD2 -0.07 0.12 -0.26 -0.04 3.22 2.97 1xgbA4 ARG 9 HD3 0.00 0.00 -0.09 -0.04 3.22 3.09 1xgbA4 HIS 10 H -0.87 0.02 -0.98 -0.55 8.41 6.03 1xgbA4 HIS 10 HA -0.18 -0.06 0.31 -0.75 4.63 3.94 1xgbA4 HIS 10 HB2 -0.12 0.15 -0.01 -0.04 3.26 3.25 1xgbA4 HIS 10 HB3 -0.08 -0.03 0.12 -0.04 3.20 3.17 1xgbA4 HIS 10 HD2 -0.10 -0.02 -0.23 -0.04 6.97 6.57 1xgbA4 HIS 10 HE1 -0.04 -0.06 0.02 -0.04 7.75 7.64 1xgbA4 TYR 11 H -0.64 -0.19 -0.07 -0.55 8.29 6.84 1xgbA4 TYR 11 HA 0.02 0.12 0.27 -0.75 4.56 4.21 1xgbA4 TYR 11 HB2 -0.00 -0.17 -0.07 -0.04 3.06 2.78 1xgbA4 TYR 11 HB3 0.00 0.15 0.07 -0.04 2.98 3.15 1xgbA4 TYR 11 HD2 -0.02 -0.08 0.00 -0.04 7.15 7.02 1xgbA4 TYR 11 HE2 -0.04 -0.14 -0.17 -0.04 6.85 6.46 1xgbA4 SER 12 H 0.15 0.11 0.17 -0.55 8.46 8.34 1xgbA4 SER 12 HA 0.06 0.17 0.67 -0.75 4.49 4.63 1xgbA4 SER 12 HB2 0.05 0.08 0.09 -0.04 3.95 4.13 1xgbA4 SER 12 HB3 0.05 0.03 0.06 -0.04 3.93 4.03 1xgbA4 CYS 13 H 0.04 0.14 0.08 -0.55 8.50 8.20 1xgbA4 CYS 13 HA 0.03 0.16 0.28 -0.75 4.58 4.29 1xgbA4 CYS 13 HB2 0.05 -0.15 -0.31 -0.04 2.97 2.52 1xgbA4 CYS 13 HB3 0.03 0.03 -0.06 -0.04 2.97 2.94