============================================================================= 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 -0.046 7.091 2.346 -99.200 -91.000 TYR 11 0.840 -8.799 2.341 3.094 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xgcA14 GLU 1 HA -0.00 -0.18 0.12 -0.75 4.29 3.48 1xgcA14 GLU 1 HB2 -0.00 0.01 0.01 -0.04 2.09 2.07 1xgcA14 GLU 1 HB3 -0.00 -0.14 -0.43 -0.04 1.99 1.38 1xgcA14 GLU 1 HG2 0.00 0.07 0.10 -0.04 2.34 2.47 1xgcA14 GLU 1 HG3 0.00 -0.02 0.06 -0.04 2.34 2.33 1xgcA14 CYS 2 H -0.01 -0.23 0.04 -0.55 8.50 7.75 1xgcA14 CYS 2 HA -0.00 0.27 0.81 -0.75 4.58 4.90 1xgcA14 CYS 2 HB2 -0.01 0.06 -0.01 -0.04 2.97 2.98 1xgcA14 CYS 2 HB3 -0.01 0.10 -0.05 -0.04 2.97 2.98 1xgcA14 CYS 3 H -0.01 -0.02 0.19 -0.55 8.50 8.11 1xgcA14 CYS 3 HA -0.00 0.11 0.73 -0.75 4.58 4.67 1xgcA14 CYS 3 HB2 -0.03 0.07 0.05 -0.04 2.97 3.03 1xgcA14 CYS 3 HB3 -0.03 0.01 0.03 -0.04 2.97 2.95 1xgcA14 ASN 4 H -0.01 -0.14 0.01 -0.55 8.53 7.85 1xgcA14 ASN 4 HA 0.02 -0.15 0.78 -0.75 4.76 4.66 1xgcA14 ASN 4 HB2 -0.00 0.05 -0.03 -0.04 2.88 2.86 1xgcA14 ASN 4 HB3 0.00 0.11 0.19 -0.04 2.79 3.04 1xgcA14 ASN 4 HD21 0.04 0.06 -0.04 -0.04 7.03 7.04 1xgcA14 ASN 4 HD22 0.02 0.11 -0.10 -0.04 7.74 7.74 1xgcA14 PRO 5 HA -0.00 0.24 0.66 -0.51 4.44 4.83 1xgcA14 PRO 5 HB2 -0.02 0.09 -0.09 -0.04 2.28 2.23 1xgcA14 PRO 5 HB3 -0.01 0.15 -0.03 -0.04 2.02 2.09 1xgcA14 PRO 5 HG2 -0.03 0.01 -0.09 -0.04 2.03 1.88 1xgcA14 PRO 5 HG3 -0.01 0.22 -0.17 -0.04 2.03 2.03 1xgcA14 PRO 5 HD2 -0.01 0.11 -0.48 -0.04 3.68 3.26 1xgcA14 PRO 5 HD3 -0.01 0.07 -0.78 -0.04 3.65 2.90 1xgcA14 ALA 6 H -0.03 0.13 -0.03 -0.55 8.40 7.92 1xgcA14 ALA 6 HA 0.05 0.08 0.35 -0.75 4.34 4.06 1xgcA14 ALA 6 HB3 -0.02 0.07 0.00 -0.04 1.41 1.42 1xgcA14 CYS 7 H -0.02 0.00 0.14 -0.55 8.50 8.07 1xgcA14 CYS 7 HA -0.44 0.15 0.51 -0.75 4.58 4.05 1xgcA14 CYS 7 HB2 -0.18 0.19 -0.10 -0.04 2.97 2.84 1xgcA14 CYS 7 HB3 -0.06 -0.02 -0.02 -0.04 2.97 2.84 1xgcA14 GLY 8 H 0.10 -0.08 0.19 -0.55 8.43 8.09 1xgcA14 GLY 8 HA2 0.01 0.25 0.51 -0.51 4.01 4.27 1xgcA14 GLY 8 HA3 0.03 -0.02 0.23 -0.51 4.01 3.74 1xgcA14 ARG 9 H 0.15 -0.03 0.06 -0.55 8.46 8.08 1xgcA14 ARG 9 HA 0.02 0.16 0.34 -0.75 4.34 4.10 1xgcA14 ARG 9 HB2 0.00 -0.04 -0.04 -0.04 1.90 1.79 1xgcA14 ARG 9 HB3 -0.04 0.08 0.01 -0.04 1.80 1.81 1xgcA14 ARG 9 HG2 0.02 0.07 0.00 -0.04 1.67 1.72 1xgcA14 ARG 9 HG3 0.06 -0.15 0.04 -0.04 1.67 1.59 1xgcA14 ARG 9 HD2 0.04 -0.00 -0.02 -0.04 3.22 3.19 1xgcA14 ARG 9 HD3 -0.00 0.04 -0.01 -0.04 3.22 3.21 1xgcA14 HIS 10 H 0.40 -0.22 -0.66 -0.55 8.41 7.38 1xgcA14 HIS 10 HA 0.05 0.12 0.38 -0.75 4.63 4.43 1xgcA14 HIS 10 HB2 0.07 -0.09 -0.12 -0.04 3.26 3.08 1xgcA14 HIS 10 HB3 0.05 0.07 -0.05 -0.04 3.20 3.23 1xgcA14 HIS 10 HD2 0.02 0.02 -0.01 -0.04 6.97 6.95 1xgcA14 HIS 10 HE1 0.01 -0.05 -0.16 -0.04 7.75 7.51 1xgcA14 TYR 11 H 0.20 -0.07 -0.66 -0.55 8.29 7.21 1xgcA14 TYR 11 HA 0.03 0.10 0.38 -0.75 4.56 4.33 1xgcA14 TYR 11 HB2 0.04 0.15 -0.09 -0.04 3.06 3.12 1xgcA14 TYR 11 HB3 0.04 -0.14 -0.03 -0.04 2.98 2.80 1xgcA14 TYR 11 HD2 0.02 0.03 0.02 -0.04 7.15 7.18 1xgcA14 TYR 11 HE2 0.01 -0.00 0.01 -0.04 6.85 6.82 1xgcA14 SER 12 H 0.24 0.09 0.07 -0.55 8.46 8.31 1xgcA14 SER 12 HA -0.03 0.01 0.53 -0.75 4.49 4.25 1xgcA14 SER 12 HB2 -0.54 0.00 -0.10 -0.04 3.95 3.28 1xgcA14 SER 12 HB3 -0.13 -0.08 0.06 -0.04 3.93 3.73 1xgcA14 CYS 13 H 0.02 0.38 0.19 -0.55 8.50 8.53 1xgcA14 CYS 13 HA 0.07 0.14 0.44 -0.75 4.58 4.48 1xgcA14 CYS 13 HB2 0.00 -0.02 0.15 -0.04 2.97 3.06 1xgcA14 CYS 13 HB3 0.01 0.06 0.11 -0.04 2.97 3.11