============================================================================= 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 4.452 -0.567 5.314 -99.200 -91.000 TYR 11 0.840 -1.034 -1.643 0.211 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xgbA6 GLU 1 HA 0.04 -0.52 0.33 -0.75 4.29 3.39 1xgbA6 GLU 1 HB2 0.05 0.31 0.17 -0.04 2.09 2.58 1xgbA6 GLU 1 HB3 0.03 -0.08 0.10 -0.04 1.99 1.99 1xgbA6 GLU 1 HG2 0.04 -0.04 -0.01 -0.04 2.34 2.29 1xgbA6 GLU 1 HG3 0.04 -0.08 0.01 -0.04 2.34 2.26 1xgbA6 CYS 2 H 0.08 -0.15 -0.45 -0.55 8.50 7.44 1xgbA6 CYS 2 HA 0.06 0.14 0.37 -0.75 4.58 4.40 1xgbA6 CYS 2 HB2 0.10 0.07 -0.49 -0.04 2.97 2.60 1xgbA6 CYS 2 HB3 0.10 -0.19 -0.20 -0.04 2.97 2.64 1xgbA6 CYS 3 H 0.07 0.19 -0.07 -0.55 8.50 8.15 1xgbA6 CYS 3 HA 0.26 -0.00 0.70 -0.75 4.58 4.79 1xgbA6 CYS 3 HB2 0.05 0.08 0.03 -0.04 2.97 3.09 1xgbA6 CYS 3 HB3 0.06 -0.04 0.11 -0.04 2.97 3.06 1xgbA6 ASN 4 H 0.03 0.19 -0.12 -0.55 8.53 8.09 1xgbA6 ASN 4 HA -0.08 0.33 0.80 -0.75 4.76 5.05 1xgbA6 ASN 4 HB2 -0.22 0.07 -0.01 -0.04 2.88 2.68 1xgbA6 ASN 4 HB3 -0.10 0.09 -0.01 -0.04 2.79 2.73 1xgbA6 ASN 4 HD21 -0.07 0.06 -0.03 -0.04 7.03 6.95 1xgbA6 ASN 4 HD22 -0.06 0.06 -0.03 -0.04 7.74 7.67 1xgbA6 PRO 5 HA -0.07 0.10 0.39 -0.51 4.44 4.35 1xgbA6 PRO 5 HB2 -0.01 0.09 -0.01 -0.04 2.28 2.31 1xgbA6 PRO 5 HB3 -0.04 0.05 0.09 -0.04 2.02 2.08 1xgbA6 PRO 5 HG2 0.03 0.05 0.05 -0.04 2.03 2.11 1xgbA6 PRO 5 HG3 -0.02 0.08 0.08 -0.04 2.03 2.13 1xgbA6 PRO 5 HD2 0.13 -0.11 0.05 -0.04 3.68 3.71 1xgbA6 PRO 5 HD3 -0.14 0.21 0.48 -0.04 3.65 4.16 1xgbA6 ALA 6 H 0.14 -0.01 -0.25 -0.55 8.40 7.74 1xgbA6 ALA 6 HA 0.05 0.32 0.49 -0.75 4.34 4.44 1xgbA6 ALA 6 HB3 0.02 0.04 -0.00 -0.04 1.41 1.43 1xgbA6 CYS 7 H 0.23 -0.07 -0.26 -0.55 8.50 7.85 1xgbA6 CYS 7 HA -0.07 -0.11 0.35 -0.75 4.58 3.99 1xgbA6 CYS 7 HB2 -0.03 0.07 -0.30 -0.04 2.97 2.67 1xgbA6 CYS 7 HB3 -0.20 0.07 0.21 -0.04 2.97 3.00 1xgbA6 GLY 8 H 0.16 -0.07 -0.50 -0.55 8.43 7.47 1xgbA6 GLY 8 HA2 -0.16 0.17 0.36 -0.51 4.01 3.87 1xgbA6 GLY 8 HA3 -0.04 -0.00 0.25 -0.51 4.01 3.71 1xgbA6 ARG 9 H -0.96 -0.00 -0.17 -0.55 8.46 6.77 1xgbA6 ARG 9 HA -0.17 0.23 0.61 -0.75 4.34 4.25 1xgbA6 ARG 9 HB2 -0.53 -0.04 -0.09 -0.04 1.90 1.20 1xgbA6 ARG 9 HB3 -0.13 0.06 0.06 -0.04 1.80 1.75 1xgbA6 ARG 9 HG2 -0.03 -0.13 -0.07 -0.04 1.67 1.41 1xgbA6 ARG 9 HG3 0.08 0.02 -0.03 -0.04 1.67 1.70 1xgbA6 ARG 9 HD2 0.01 -0.00 -0.07 -0.04 3.22 3.11 1xgbA6 ARG 9 HD3 -0.03 0.04 -0.04 -0.04 3.22 3.15 1xgbA6 HIS 10 H -0.83 -0.01 -1.07 -0.55 8.41 5.95 1xgbA6 HIS 10 HA -0.17 -0.01 0.32 -0.75 4.63 4.02 1xgbA6 HIS 10 HB2 -0.12 0.12 -0.01 -0.04 3.26 3.21 1xgbA6 HIS 10 HB3 -0.08 0.01 0.12 -0.04 3.20 3.21 1xgbA6 HIS 10 HD2 -0.10 -0.05 -0.24 -0.04 6.97 6.53 1xgbA6 HIS 10 HE1 -0.03 -0.07 0.02 -0.04 7.75 7.62 1xgbA6 TYR 11 H -0.57 -0.23 -0.11 -0.55 8.29 6.83 1xgbA6 TYR 11 HA 0.02 0.08 0.21 -0.75 4.56 4.11 1xgbA6 TYR 11 HB2 -0.00 -0.14 -0.43 -0.04 3.06 2.44 1xgbA6 TYR 11 HB3 -0.00 0.06 0.02 -0.04 2.98 3.02 1xgbA6 TYR 11 HD2 -0.02 -0.05 -0.07 -0.04 7.15 6.97 1xgbA6 TYR 11 HE2 -0.04 -0.16 -0.18 -0.04 6.85 6.42 1xgbA6 SER 12 H 0.15 0.14 0.16 -0.55 8.46 8.37 1xgbA6 SER 12 HA 0.06 0.19 0.97 -0.75 4.49 4.95 1xgbA6 SER 12 HB2 0.05 -0.03 0.12 -0.04 3.95 4.05 1xgbA6 SER 12 HB3 0.04 0.02 0.04 -0.04 3.93 3.99 1xgbA6 CYS 13 H 0.04 0.40 0.10 -0.55 8.50 8.48 1xgbA6 CYS 13 HA 0.02 0.13 0.29 -0.75 4.58 4.28 1xgbA6 CYS 13 HB2 0.04 -0.03 -0.46 -0.04 2.97 2.48 1xgbA6 CYS 13 HB3 0.02 0.07 -0.09 -0.04 2.97 2.93