============================================================================= 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 4.172 -0.175 5.512 -99.200 -91.000 TYR 11 0.840 -1.199 -1.487 0.447 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xgbA5 GLU 1 HA 0.06 -0.10 0.40 -0.75 4.29 3.89 1xgbA5 GLU 1 HB2 0.04 -0.06 0.08 -0.04 2.09 2.11 1xgbA5 GLU 1 HB3 0.05 -0.06 0.08 -0.04 1.99 2.02 1xgbA5 GLU 1 HG2 0.07 0.12 -0.26 -0.04 2.34 2.23 1xgbA5 GLU 1 HG3 0.07 0.21 -0.09 -0.04 2.34 2.48 1xgbA5 CYS 2 H 0.11 -0.03 -0.62 -0.55 8.50 7.40 1xgbA5 CYS 2 HA 0.06 0.17 0.34 -0.75 4.58 4.40 1xgbA5 CYS 2 HB2 0.12 -0.04 -0.29 -0.04 2.97 2.73 1xgbA5 CYS 2 HB3 0.07 -0.16 -0.10 -0.04 2.97 2.74 1xgbA5 CYS 3 H 0.06 0.19 -0.04 -0.55 8.50 8.17 1xgbA5 CYS 3 HA 0.27 -0.02 0.76 -0.75 4.58 4.83 1xgbA5 CYS 3 HB2 0.05 0.07 0.04 -0.04 2.97 3.08 1xgbA5 CYS 3 HB3 0.05 -0.01 0.10 -0.04 2.97 3.06 1xgbA5 ASN 4 H -0.08 0.19 -0.14 -0.55 8.53 7.96 1xgbA5 ASN 4 HA -0.10 0.33 0.82 -0.75 4.76 5.05 1xgbA5 ASN 4 HB2 -0.26 0.07 0.01 -0.04 2.88 2.66 1xgbA5 ASN 4 HB3 -0.13 0.11 -0.01 -0.04 2.79 2.72 1xgbA5 ASN 4 HD21 -0.08 0.03 -0.04 -0.04 7.03 6.90 1xgbA5 ASN 4 HD22 -0.09 0.09 -0.05 -0.04 7.74 7.65 1xgbA5 PRO 5 HA -0.06 0.11 0.39 -0.51 4.44 4.37 1xgbA5 PRO 5 HB2 -0.00 0.09 -0.01 -0.04 2.28 2.31 1xgbA5 PRO 5 HB3 -0.03 0.05 0.09 -0.04 2.02 2.09 1xgbA5 PRO 5 HG2 0.03 0.05 0.04 -0.04 2.03 2.11 1xgbA5 PRO 5 HG3 -0.01 0.08 0.08 -0.04 2.03 2.14 1xgbA5 PRO 5 HD2 0.15 -0.11 0.07 -0.04 3.68 3.74 1xgbA5 PRO 5 HD3 -0.06 0.21 0.49 -0.04 3.65 4.25 1xgbA5 ALA 6 H 0.14 -0.00 -0.25 -0.55 8.40 7.75 1xgbA5 ALA 6 HA 0.04 0.30 0.46 -0.75 4.34 4.39 1xgbA5 ALA 6 HB3 0.02 0.05 -0.01 -0.04 1.41 1.42 1xgbA5 CYS 7 H 0.24 -0.09 -0.18 -0.55 8.50 7.92 1xgbA5 CYS 7 HA -0.06 -0.00 0.34 -0.75 4.58 4.11 1xgbA5 CYS 7 HB2 -0.26 0.09 0.15 -0.04 2.97 2.91 1xgbA5 CYS 7 HB3 -0.08 0.15 0.14 -0.04 2.97 3.13 1xgbA5 GLY 8 H 0.16 -0.13 -0.60 -0.55 8.43 7.31 1xgbA5 GLY 8 HA2 -0.14 0.16 0.31 -0.51 4.01 3.84 1xgbA5 GLY 8 HA3 -0.02 -0.01 0.23 -0.51 4.01 3.70 1xgbA5 ARG 9 H -0.94 0.00 -0.19 -0.55 8.46 6.78 1xgbA5 ARG 9 HA -0.15 0.23 0.64 -0.75 4.34 4.31 1xgbA5 ARG 9 HB2 -0.34 -0.04 -0.07 -0.04 1.90 1.40 1xgbA5 ARG 9 HB3 -0.09 0.06 0.07 -0.04 1.80 1.79 1xgbA5 ARG 9 HG2 0.04 -0.11 -0.07 -0.04 1.67 1.49 1xgbA5 ARG 9 HG3 0.08 0.03 -0.03 -0.04 1.67 1.70 1xgbA5 ARG 9 HD2 -0.01 0.04 -0.06 -0.04 3.22 3.15 1xgbA5 ARG 9 HD3 -0.06 0.10 -0.47 -0.04 3.22 2.76 1xgbA5 HIS 10 H -0.83 0.13 -0.96 -0.55 8.41 6.21 1xgbA5 HIS 10 HA -0.21 0.04 0.30 -0.75 4.63 4.00 1xgbA5 HIS 10 HB2 -0.13 0.09 -0.11 -0.04 3.26 3.08 1xgbA5 HIS 10 HB3 -0.08 0.00 0.13 -0.04 3.20 3.21 1xgbA5 HIS 10 HD2 -0.10 -0.04 -0.17 -0.04 6.97 6.61 1xgbA5 HIS 10 HE1 -0.04 -0.07 0.02 -0.04 7.75 7.62 1xgbA5 TYR 11 H -0.75 -0.15 -0.17 -0.55 8.29 6.67 1xgbA5 TYR 11 HA 0.02 0.09 0.20 -0.75 4.56 4.12 1xgbA5 TYR 11 HB2 -0.00 -0.08 -0.24 -0.04 3.06 2.69 1xgbA5 TYR 11 HB3 -0.00 0.05 0.01 -0.04 2.98 3.00 1xgbA5 TYR 11 HD2 -0.02 0.05 -0.17 -0.04 7.15 6.97 1xgbA5 TYR 11 HE2 -0.04 -0.16 -0.17 -0.04 6.85 6.44 1xgbA5 SER 12 H 0.14 0.12 0.13 -0.55 8.46 8.31 1xgbA5 SER 12 HA 0.06 0.23 0.90 -0.75 4.49 4.92 1xgbA5 SER 12 HB2 0.04 0.09 0.05 -0.04 3.95 4.09 1xgbA5 SER 12 HB3 0.05 -0.03 0.18 -0.04 3.93 4.08 1xgbA5 CYS 13 H 0.05 0.42 0.08 -0.55 8.50 8.49 1xgbA5 CYS 13 HA 0.03 0.13 0.35 -0.75 4.58 4.33 1xgbA5 CYS 13 HB2 0.05 -0.01 -0.34 -0.04 2.97 2.63 1xgbA5 CYS 13 HB3 0.03 0.05 -0.07 -0.04 2.97 2.94