============================================================================= 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 4.868 2.423 0.448 -99.200 -91.000 TYR 11 0.840 -1.205 -0.603 -0.295 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xgbA16 GLU 1 HA 0.08 -0.16 0.10 -0.75 4.29 3.55 1xgbA16 GLU 1 HB2 0.06 0.08 0.16 -0.04 2.09 2.36 1xgbA16 GLU 1 HB3 0.05 0.01 0.08 -0.04 1.99 2.09 1xgbA16 GLU 1 HG2 0.00 -0.00 -0.05 -0.04 2.34 2.25 1xgbA16 GLU 1 HG3 0.01 -0.00 -0.26 -0.04 2.34 2.05 1xgbA16 CYS 2 H 0.07 0.21 -0.60 -0.55 8.50 7.63 1xgbA16 CYS 2 HA 0.05 -0.17 0.04 -0.75 4.58 3.74 1xgbA16 CYS 2 HB2 0.01 0.00 -0.19 -0.04 2.97 2.75 1xgbA16 CYS 2 HB3 -0.00 0.26 0.00 -0.04 2.97 3.19 1xgbA16 CYS 3 H 0.16 -0.02 -0.56 -0.55 8.50 7.53 1xgbA16 CYS 3 HA 0.28 -0.14 0.33 -0.75 4.58 4.29 1xgbA16 CYS 3 HB2 0.06 0.14 -0.33 -0.04 2.97 2.80 1xgbA16 CYS 3 HB3 0.08 -0.04 0.11 -0.04 2.97 3.08 1xgbA16 ASN 4 H -0.17 -0.01 -0.19 -0.55 8.53 7.61 1xgbA16 ASN 4 HA -0.10 0.34 0.68 -0.75 4.76 4.93 1xgbA16 ASN 4 HB2 -0.27 0.01 -0.05 -0.04 2.88 2.53 1xgbA16 ASN 4 HB3 -0.19 0.34 -0.08 -0.04 2.79 2.81 1xgbA16 ASN 4 HD21 -0.66 0.03 -0.09 -0.04 7.03 6.27 1xgbA16 ASN 4 HD22 -1.37 -0.04 0.01 -0.04 7.74 6.30 1xgbA16 PRO 5 HA -0.06 0.15 0.42 -0.51 4.44 4.43 1xgbA16 PRO 5 HB2 -0.01 0.06 0.03 -0.04 2.28 2.33 1xgbA16 PRO 5 HB3 -0.03 0.04 0.13 -0.04 2.02 2.11 1xgbA16 PRO 5 HG2 0.00 0.05 0.03 -0.04 2.03 2.08 1xgbA16 PRO 5 HG3 -0.02 0.05 0.07 -0.04 2.03 2.09 1xgbA16 PRO 5 HD2 0.03 0.04 0.36 -0.04 3.68 4.06 1xgbA16 PRO 5 HD3 -0.05 0.13 0.08 -0.04 3.65 3.76 1xgbA16 ALA 6 H 0.05 0.02 -0.69 -0.55 8.40 7.23 1xgbA16 ALA 6 HA 0.05 0.29 0.43 -0.75 4.34 4.35 1xgbA16 ALA 6 HB3 0.03 0.04 -0.05 -0.04 1.41 1.40 1xgbA16 CYS 7 H 0.17 0.02 -0.29 -0.55 8.50 7.84 1xgbA16 CYS 7 HA 0.27 -0.27 0.33 -0.75 4.58 4.16 1xgbA16 CYS 7 HB2 0.06 0.21 -0.04 -0.04 2.97 3.17 1xgbA16 CYS 7 HB3 0.08 0.00 0.09 -0.04 2.97 3.10 1xgbA16 GLY 8 H 0.34 -0.02 -0.66 -0.55 8.43 7.54 1xgbA16 GLY 8 HA2 0.09 0.11 0.25 -0.51 4.01 3.94 1xgbA16 GLY 8 HA3 0.28 0.04 0.25 -0.51 4.01 4.07 1xgbA16 ARG 9 H -0.36 -0.17 -0.24 -0.55 8.46 7.13 1xgbA16 ARG 9 HA -0.28 0.21 0.79 -0.75 4.34 4.30 1xgbA16 ARG 9 HB2 -0.73 -0.12 0.02 -0.04 1.90 1.03 1xgbA16 ARG 9 HB3 -0.47 0.06 0.01 -0.04 1.80 1.35 1xgbA16 ARG 9 HG2 -0.12 0.11 -0.14 -0.04 1.67 1.47 1xgbA16 ARG 9 HG3 -0.08 -0.13 -0.12 -0.04 1.67 1.31 1xgbA16 ARG 9 HD2 0.07 0.02 -0.04 -0.04 3.22 3.23 1xgbA16 ARG 9 HD3 -0.05 -0.02 -0.02 -0.04 3.22 3.09 1xgbA16 HIS 10 H -0.57 -0.32 -0.09 -0.55 8.41 6.88 1xgbA16 HIS 10 HA -0.07 0.06 0.30 -0.75 4.63 4.16 1xgbA16 HIS 10 HB2 -0.06 -0.04 0.21 -0.04 3.26 3.32 1xgbA16 HIS 10 HB3 -0.08 0.21 0.44 -0.04 3.20 3.73 1xgbA16 HIS 10 HD2 -0.06 0.01 0.01 -0.04 6.97 6.89 1xgbA16 HIS 10 HE1 -0.12 -0.02 -0.13 -0.04 7.75 7.43 1xgbA16 TYR 11 H -0.10 -0.14 0.12 -0.55 8.29 7.62 1xgbA16 TYR 11 HA 0.07 0.19 0.42 -0.75 4.56 4.49 1xgbA16 TYR 11 HB2 0.03 -0.22 0.01 -0.04 3.06 2.84 1xgbA16 TYR 11 HB3 0.03 0.10 -0.00 -0.04 2.98 3.07 1xgbA16 TYR 11 HD2 0.04 -0.07 0.05 -0.04 7.15 7.13 1xgbA16 TYR 11 HE2 0.02 0.03 0.05 -0.04 6.85 6.91 1xgbA16 SER 12 H 0.13 0.24 0.21 -0.55 8.46 8.50 1xgbA16 SER 12 HA 0.05 0.16 0.87 -0.75 4.49 4.81 1xgbA16 SER 12 HB2 -0.01 0.15 -0.06 -0.04 3.95 3.99 1xgbA16 SER 12 HB3 0.01 0.02 0.13 -0.04 3.93 4.05 1xgbA16 CYS 13 H 0.03 0.23 0.07 -0.55 8.50 8.29 1xgbA16 CYS 13 HA 0.02 0.12 0.27 -0.75 4.58 4.24 1xgbA16 CYS 13 HB2 0.01 0.04 0.09 -0.04 2.97 3.07 1xgbA16 CYS 13 HB3 0.01 0.09 0.06 -0.04 2.97 3.10