============================================================================= 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 4.268 -0.041 5.546 -99.200 -91.000 TYR 11 0.840 -1.187 -1.498 0.415 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xgbA3 GLU 1 HA 0.05 -0.02 0.39 -0.75 4.29 3.97 1xgbA3 GLU 1 HB2 0.05 -0.04 0.08 -0.04 2.09 2.13 1xgbA3 GLU 1 HB3 0.05 -0.07 0.08 -0.04 1.99 2.01 1xgbA3 GLU 1 HG2 0.04 0.11 -0.25 -0.04 2.34 2.20 1xgbA3 GLU 1 HG3 0.06 0.22 -0.10 -0.04 2.34 2.48 1xgbA3 CYS 2 H 0.10 0.01 -0.66 -0.55 8.50 7.40 1xgbA3 CYS 2 HA 0.06 0.13 0.31 -0.75 4.58 4.32 1xgbA3 CYS 2 HB2 0.11 -0.01 -0.32 -0.04 2.97 2.72 1xgbA3 CYS 2 HB3 0.08 -0.14 -0.12 -0.04 2.97 2.74 1xgbA3 CYS 3 H 0.05 0.19 -0.05 -0.55 8.50 8.15 1xgbA3 CYS 3 HA 0.24 -0.01 0.76 -0.75 4.58 4.81 1xgbA3 CYS 3 HB2 0.03 0.06 0.04 -0.04 2.97 3.06 1xgbA3 CYS 3 HB3 0.03 -0.01 0.09 -0.04 2.97 3.05 1xgbA3 ASN 4 H -0.09 0.19 -0.14 -0.55 8.53 7.94 1xgbA3 ASN 4 HA -0.11 0.33 0.82 -0.75 4.76 5.05 1xgbA3 ASN 4 HB2 -0.26 0.07 0.01 -0.04 2.88 2.65 1xgbA3 ASN 4 HB3 -0.13 0.11 -0.01 -0.04 2.79 2.72 1xgbA3 ASN 4 HD21 -0.08 0.03 -0.05 -0.04 7.03 6.90 1xgbA3 ASN 4 HD22 -0.09 0.09 -0.05 -0.04 7.74 7.65 1xgbA3 PRO 5 HA -0.07 0.11 0.38 -0.51 4.44 4.36 1xgbA3 PRO 5 HB2 -0.00 0.09 -0.02 -0.04 2.28 2.31 1xgbA3 PRO 5 HB3 -0.03 0.06 0.09 -0.04 2.02 2.09 1xgbA3 PRO 5 HG2 0.03 0.05 0.04 -0.04 2.03 2.12 1xgbA3 PRO 5 HG3 -0.00 0.08 0.08 -0.04 2.03 2.14 1xgbA3 PRO 5 HD2 0.15 -0.12 0.06 -0.04 3.68 3.74 1xgbA3 PRO 5 HD3 -0.06 0.22 0.50 -0.04 3.65 4.26 1xgbA3 ALA 6 H 0.14 0.00 -0.23 -0.55 8.40 7.76 1xgbA3 ALA 6 HA 0.04 0.30 0.46 -0.75 4.34 4.39 1xgbA3 ALA 6 HB3 0.02 0.05 -0.01 -0.04 1.41 1.42 1xgbA3 CYS 7 H 0.23 -0.09 -0.19 -0.55 8.50 7.90 1xgbA3 CYS 7 HA -0.04 -0.00 0.34 -0.75 4.58 4.13 1xgbA3 CYS 7 HB2 -0.36 0.09 0.15 -0.04 2.97 2.81 1xgbA3 CYS 7 HB3 -0.19 0.16 0.14 -0.04 2.97 3.03 1xgbA3 GLY 8 H 0.20 -0.14 -0.62 -0.55 8.43 7.32 1xgbA3 GLY 8 HA2 -0.07 0.16 0.31 -0.51 4.01 3.90 1xgbA3 GLY 8 HA3 0.03 -0.00 0.22 -0.51 4.01 3.75 1xgbA3 ARG 9 H -0.88 -0.00 -0.20 -0.55 8.46 6.82 1xgbA3 ARG 9 HA -0.10 0.23 0.64 -0.75 4.34 4.36 1xgbA3 ARG 9 HB2 -0.39 -0.05 -0.07 -0.04 1.90 1.35 1xgbA3 ARG 9 HB3 -0.09 0.06 0.07 -0.04 1.80 1.80 1xgbA3 ARG 9 HG2 0.03 -0.13 -0.10 -0.04 1.67 1.44 1xgbA3 ARG 9 HG3 0.09 0.02 -0.03 -0.04 1.67 1.71 1xgbA3 ARG 9 HD2 -0.02 0.13 -0.27 -0.04 3.22 3.02 1xgbA3 ARG 9 HD3 0.02 -0.01 -0.09 -0.04 3.22 3.10 1xgbA3 HIS 10 H -0.67 0.15 -0.92 -0.55 8.41 6.43 1xgbA3 HIS 10 HA -0.19 0.04 0.30 -0.75 4.63 4.02 1xgbA3 HIS 10 HB2 -0.13 0.10 -0.13 -0.04 3.26 3.06 1xgbA3 HIS 10 HB3 -0.08 -0.00 0.14 -0.04 3.20 3.21 1xgbA3 HIS 10 HD2 -0.12 -0.00 -0.19 -0.04 6.97 6.61 1xgbA3 HIS 10 HE1 -0.03 -0.06 0.01 -0.04 7.75 7.63 1xgbA3 TYR 11 H -0.68 -0.14 -0.17 -0.55 8.29 6.74 1xgbA3 TYR 11 HA 0.02 0.11 0.21 -0.75 4.56 4.14 1xgbA3 TYR 11 HB2 -0.01 -0.10 -0.26 -0.04 3.06 2.65 1xgbA3 TYR 11 HB3 -0.00 0.06 0.01 -0.04 2.98 3.01 1xgbA3 TYR 11 HD2 -0.02 0.04 -0.15 -0.04 7.15 6.98 1xgbA3 TYR 11 HE2 -0.03 -0.16 -0.17 -0.04 6.85 6.45 1xgbA3 SER 12 H 0.14 0.14 0.13 -0.55 8.46 8.33 1xgbA3 SER 12 HA 0.06 0.21 0.93 -0.75 4.49 4.93 1xgbA3 SER 12 HB2 0.04 0.08 0.03 -0.04 3.95 4.07 1xgbA3 SER 12 HB3 0.05 -0.03 0.17 -0.04 3.93 4.07 1xgbA3 CYS 13 H 0.04 0.32 0.06 -0.55 8.50 8.38 1xgbA3 CYS 13 HA 0.03 0.14 0.35 -0.75 4.58 4.34 1xgbA3 CYS 13 HB2 0.04 -0.01 -0.31 -0.04 2.97 2.65 1xgbA3 CYS 13 HB3 0.02 0.05 -0.05 -0.04 2.97 2.95