============================================================================= 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 2.967 3.869 4.617 -99.200 -91.000 TYR 11 0.840 -1.073 -1.582 0.265 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xgbA17 GLU 1 HA -0.06 -0.50 0.36 -0.75 4.29 3.34 1xgbA17 GLU 1 HB2 -0.42 0.27 0.08 -0.04 2.09 1.98 1xgbA17 GLU 1 HB3 -0.02 -0.08 0.08 -0.04 1.99 1.93 1xgbA17 GLU 1 HG2 0.16 -0.05 -0.00 -0.04 2.34 2.42 1xgbA17 GLU 1 HG3 0.03 -0.07 0.05 -0.04 2.34 2.30 1xgbA17 CYS 2 H -0.03 -0.18 -0.54 -0.55 8.50 7.20 1xgbA17 CYS 2 HA 0.02 0.12 0.28 -0.75 4.58 4.25 1xgbA17 CYS 2 HB2 0.05 0.03 -0.42 -0.04 2.97 2.58 1xgbA17 CYS 2 HB3 0.06 -0.16 -0.17 -0.04 2.97 2.66 1xgbA17 CYS 3 H 0.05 0.18 -0.05 -0.55 8.50 8.13 1xgbA17 CYS 3 HA 0.27 -0.00 0.74 -0.75 4.58 4.84 1xgbA17 CYS 3 HB2 0.05 0.07 0.04 -0.04 2.97 3.09 1xgbA17 CYS 3 HB3 0.07 -0.03 0.12 -0.04 2.97 3.10 1xgbA17 ASN 4 H 0.00 0.19 -0.14 -0.55 8.53 8.04 1xgbA17 ASN 4 HA -0.09 0.34 0.81 -0.75 4.76 5.07 1xgbA17 ASN 4 HB2 -0.24 0.07 -0.00 -0.04 2.88 2.66 1xgbA17 ASN 4 HB3 -0.11 0.10 -0.01 -0.04 2.79 2.73 1xgbA17 ASN 4 HD21 -0.08 0.04 -0.04 -0.04 7.03 6.92 1xgbA17 ASN 4 HD22 -0.08 0.07 -0.04 -0.04 7.74 7.65 1xgbA17 PRO 5 HA -0.06 0.11 0.38 -0.51 4.44 4.36 1xgbA17 PRO 5 HB2 0.01 0.09 -0.02 -0.04 2.28 2.32 1xgbA17 PRO 5 HB3 -0.03 0.05 0.09 -0.04 2.02 2.09 1xgbA17 PRO 5 HG2 0.05 0.05 0.05 -0.04 2.03 2.14 1xgbA17 PRO 5 HG3 0.00 0.08 0.08 -0.04 2.03 2.15 1xgbA17 PRO 5 HD2 0.18 -0.11 0.04 -0.04 3.68 3.75 1xgbA17 PRO 5 HD3 -0.10 0.22 0.50 -0.04 3.65 4.23 1xgbA17 ALA 6 H 0.17 0.01 -0.21 -0.55 8.40 7.82 1xgbA17 ALA 6 HA 0.07 0.31 0.51 -0.75 4.34 4.48 1xgbA17 ALA 6 HB3 0.05 0.04 -0.00 -0.04 1.41 1.46 1xgbA17 CYS 7 H 0.25 -0.06 -0.21 -0.55 8.50 7.94 1xgbA17 CYS 7 HA 0.10 -0.02 0.36 -0.75 4.58 4.27 1xgbA17 CYS 7 HB2 0.03 0.12 0.12 -0.04 2.97 3.19 1xgbA17 CYS 7 HB3 0.04 0.11 0.15 -0.04 2.97 3.23 1xgbA17 GLY 8 H 0.32 -0.14 -0.68 -0.55 8.43 7.38 1xgbA17 GLY 8 HA2 0.02 0.15 0.30 -0.51 4.01 3.97 1xgbA17 GLY 8 HA3 0.09 -0.01 0.23 -0.51 4.01 3.81 1xgbA17 ARG 9 H -0.87 0.02 -0.20 -0.55 8.46 6.86 1xgbA17 ARG 9 HA -0.15 0.22 0.65 -0.75 4.34 4.31 1xgbA17 ARG 9 HB2 -0.37 -0.02 -0.11 -0.04 1.90 1.36 1xgbA17 ARG 9 HB3 -0.10 0.05 0.08 -0.04 1.80 1.79 1xgbA17 ARG 9 HG2 0.02 -0.11 -0.06 -0.04 1.67 1.47 1xgbA17 ARG 9 HG3 0.06 0.02 -0.04 -0.04 1.67 1.67 1xgbA17 ARG 9 HD2 -0.02 0.04 -0.05 -0.04 3.22 3.15 1xgbA17 ARG 9 HD3 -0.04 0.08 -0.43 -0.04 3.22 2.79 1xgbA17 HIS 10 H -0.41 0.16 -0.98 -0.55 8.41 6.63 1xgbA17 HIS 10 HA -0.18 0.02 0.31 -0.75 4.63 4.03 1xgbA17 HIS 10 HB2 -0.10 0.02 -0.02 -0.04 3.26 3.13 1xgbA17 HIS 10 HB3 -0.13 0.09 -0.31 -0.04 3.20 2.81 1xgbA17 HIS 10 HD2 -0.06 0.00 0.12 -0.04 6.97 6.99 1xgbA17 HIS 10 HE1 -0.01 -0.01 0.00 -0.04 7.75 7.69 1xgbA17 TYR 11 H -0.45 -0.12 -0.10 -0.55 8.29 7.07 1xgbA17 TYR 11 HA -0.09 0.12 0.28 -0.75 4.56 4.11 1xgbA17 TYR 11 HB2 -0.06 -0.12 -0.39 -0.04 3.06 2.45 1xgbA17 TYR 11 HB3 -0.05 0.05 0.01 -0.04 2.98 2.95 1xgbA17 TYR 11 HD2 -0.02 -0.03 -0.11 -0.04 7.15 6.95 1xgbA17 TYR 11 HE2 -0.00 -0.18 -0.21 -0.04 6.85 6.42 1xgbA17 SER 12 H 0.06 0.14 0.15 -0.55 8.46 8.26 1xgbA17 SER 12 HA -0.09 0.21 0.95 -0.75 4.49 4.80 1xgbA17 SER 12 HB2 -0.00 -0.03 0.14 -0.04 3.95 4.01 1xgbA17 SER 12 HB3 -0.02 0.03 0.03 -0.04 3.93 3.92 1xgbA17 CYS 13 H -0.03 0.44 0.10 -0.55 8.50 8.46 1xgbA17 CYS 13 HA -0.00 0.14 0.32 -0.75 4.58 4.28 1xgbA17 CYS 13 HB2 -0.00 -0.03 -0.34 -0.04 2.97 2.56 1xgbA17 CYS 13 HB3 -0.00 0.07 -0.06 -0.04 2.97 2.94