============================================================================= 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 5.008 -0.951 4.661 -99.200 -91.000 TYR 11 0.840 -1.217 -1.058 0.553 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xgbA12 GLU 1 HA 0.09 -0.13 0.21 -0.75 4.29 3.70 1xgbA12 GLU 1 HB2 0.02 0.11 0.06 -0.04 2.09 2.24 1xgbA12 GLU 1 HB3 0.01 -0.07 0.07 -0.04 1.99 1.96 1xgbA12 GLU 1 HG2 -0.02 0.02 -0.15 -0.04 2.34 2.15 1xgbA12 GLU 1 HG3 -0.01 -0.02 -0.02 -0.04 2.34 2.25 1xgbA12 CYS 2 H 0.09 0.33 -0.27 -0.55 8.50 8.10 1xgbA12 CYS 2 HA 0.06 -0.07 0.20 -0.75 4.58 4.02 1xgbA12 CYS 2 HB2 0.00 0.22 0.09 -0.04 2.97 3.24 1xgbA12 CYS 2 HB3 0.02 -0.02 0.01 -0.04 2.97 2.94 1xgbA12 CYS 3 H 0.15 0.13 -0.06 -0.55 8.50 8.17 1xgbA12 CYS 3 HA 0.29 -0.19 0.32 -0.75 4.58 4.25 1xgbA12 CYS 3 HB2 0.06 0.13 -0.15 -0.04 2.97 2.96 1xgbA12 CYS 3 HB3 0.06 -0.01 0.08 -0.04 2.97 3.06 1xgbA12 ASN 4 H -0.04 0.09 -0.41 -0.55 8.53 7.62 1xgbA12 ASN 4 HA -0.06 0.27 0.84 -0.75 4.76 5.06 1xgbA12 ASN 4 HB2 -0.19 -0.05 -0.00 -0.04 2.88 2.59 1xgbA12 ASN 4 HB3 -0.11 0.20 0.01 -0.04 2.79 2.85 1xgbA12 ASN 4 HD21 -0.20 -0.09 0.01 -0.04 7.03 6.71 1xgbA12 ASN 4 HD22 -0.27 0.12 0.03 -0.04 7.74 7.57 1xgbA12 PRO 5 HA -0.04 0.15 0.42 -0.51 4.44 4.46 1xgbA12 PRO 5 HB2 -0.00 0.06 0.02 -0.04 2.28 2.32 1xgbA12 PRO 5 HB3 -0.02 0.05 0.11 -0.04 2.02 2.11 1xgbA12 PRO 5 HG2 0.02 0.03 0.02 -0.04 2.03 2.07 1xgbA12 PRO 5 HG3 -0.01 0.06 0.07 -0.04 2.03 2.11 1xgbA12 PRO 5 HD2 0.10 -0.10 0.11 -0.04 3.68 3.75 1xgbA12 PRO 5 HD3 -0.04 0.19 0.40 -0.04 3.65 4.16 1xgbA12 ALA 6 H 0.14 -0.02 -0.38 -0.55 8.40 7.59 1xgbA12 ALA 6 HA 0.05 0.30 0.45 -0.75 4.34 4.38 1xgbA12 ALA 6 HB3 0.02 0.04 -0.02 -0.04 1.41 1.41 1xgbA12 CYS 7 H 0.24 -0.02 -0.27 -0.55 8.50 7.90 1xgbA12 CYS 7 HA -0.18 -0.18 0.31 -0.75 4.58 3.78 1xgbA12 CYS 7 HB2 -0.05 0.15 -0.28 -0.04 2.97 2.75 1xgbA12 CYS 7 HB3 -0.24 0.08 0.21 -0.04 2.97 2.98 1xgbA12 GLY 8 H 0.11 0.01 -0.42 -0.55 8.43 7.58 1xgbA12 GLY 8 HA2 -0.18 0.18 0.35 -0.51 4.01 3.85 1xgbA12 GLY 8 HA3 -0.04 0.03 0.24 -0.51 4.01 3.73 1xgbA12 ARG 9 H -0.92 0.02 -0.15 -0.55 8.46 6.86 1xgbA12 ARG 9 HA -0.14 0.24 0.63 -0.75 4.34 4.31 1xgbA12 ARG 9 HB2 -0.33 -0.03 -0.08 -0.04 1.90 1.42 1xgbA12 ARG 9 HB3 -0.08 0.06 0.06 -0.04 1.80 1.80 1xgbA12 ARG 9 HG2 0.06 -0.09 -0.06 -0.04 1.67 1.53 1xgbA12 ARG 9 HG3 0.10 0.04 -0.03 -0.04 1.67 1.74 1xgbA12 ARG 9 HD2 -0.01 0.04 -0.06 -0.04 3.22 3.14 1xgbA12 ARG 9 HD3 -0.06 0.08 -0.50 -0.04 3.22 2.70 1xgbA12 HIS 10 H -0.89 0.01 -1.04 -0.55 8.41 5.95 1xgbA12 HIS 10 HA -0.22 -0.08 0.30 -0.75 4.63 3.88 1xgbA12 HIS 10 HB2 -0.13 0.15 -0.04 -0.04 3.26 3.20 1xgbA12 HIS 10 HB3 -0.09 -0.03 0.11 -0.04 3.20 3.15 1xgbA12 HIS 10 HD2 -0.11 -0.03 -0.26 -0.04 6.97 6.53 1xgbA12 HIS 10 HE1 -0.04 -0.06 0.02 -0.04 7.75 7.63 1xgbA12 TYR 11 H -0.76 -0.18 -0.09 -0.55 8.29 6.72 1xgbA12 TYR 11 HA 0.02 0.13 0.26 -0.75 4.56 4.21 1xgbA12 TYR 11 HB2 -0.00 -0.19 -0.19 -0.04 3.06 2.63 1xgbA12 TYR 11 HB3 0.00 0.25 0.04 -0.04 2.98 3.23 1xgbA12 TYR 11 HD2 -0.02 -0.05 -0.03 -0.04 7.15 7.01 1xgbA12 TYR 11 HE2 -0.04 -0.14 -0.17 -0.04 6.85 6.47 1xgbA12 SER 12 H 0.14 0.16 0.17 -0.55 8.46 8.38 1xgbA12 SER 12 HA 0.06 0.12 0.61 -0.75 4.49 4.52 1xgbA12 SER 12 HB2 0.05 0.02 0.12 -0.04 3.95 4.11 1xgbA12 SER 12 HB3 0.04 0.01 0.05 -0.04 3.93 3.98 1xgbA12 CYS 13 H 0.04 0.15 0.10 -0.55 8.50 8.24 1xgbA12 CYS 13 HA 0.03 0.15 0.27 -0.75 4.58 4.27 1xgbA12 CYS 13 HB2 0.05 -0.07 -0.21 -0.04 2.97 2.70 1xgbA12 CYS 13 HB3 0.04 0.03 -0.06 -0.04 2.97 2.94