============================================================================= 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 -0.257 6.173 8.888 -99.200 -91.000 TYR 11 0.840 -8.182 4.957 3.744 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xgcA15 GLU 1 HA -0.01 -0.09 -0.06 -0.75 4.29 3.36 1xgcA15 GLU 1 HB2 -0.01 0.11 -0.05 -0.04 2.09 2.09 1xgcA15 GLU 1 HB3 -0.02 -0.06 -0.05 -0.04 1.99 1.82 1xgcA15 GLU 1 HG2 -0.03 0.04 -0.09 -0.04 2.34 2.23 1xgcA15 GLU 1 HG3 -0.04 -0.01 -0.26 -0.04 2.34 1.99 1xgcA15 CYS 2 H -0.01 0.14 0.05 -0.55 8.50 8.13 1xgcA15 CYS 2 HA -0.02 0.18 0.70 -0.75 4.58 4.69 1xgcA15 CYS 2 HB2 -0.01 0.04 0.01 -0.04 2.97 2.97 1xgcA15 CYS 2 HB3 -0.01 0.04 0.06 -0.04 2.97 3.01 1xgcA15 CYS 3 H -0.01 -0.03 0.15 -0.55 8.50 8.07 1xgcA15 CYS 3 HA -0.00 0.19 0.73 -0.75 4.58 4.74 1xgcA15 CYS 3 HB2 -0.00 0.04 0.02 -0.04 2.97 2.99 1xgcA15 CYS 3 HB3 -0.00 0.04 0.07 -0.04 2.97 3.04 1xgcA15 ASN 4 H -0.00 -0.08 -0.08 -0.55 8.53 7.83 1xgcA15 ASN 4 HA 0.01 0.17 0.64 -0.75 4.76 4.83 1xgcA15 ASN 4 HB2 0.00 -0.06 -0.13 -0.04 2.88 2.66 1xgcA15 ASN 4 HB3 0.00 0.13 0.05 -0.04 2.79 2.94 1xgcA15 ASN 4 HD21 0.02 0.03 -0.11 -0.04 7.03 6.93 1xgcA15 ASN 4 HD22 0.02 0.30 -0.09 -0.04 7.74 7.93 1xgcA15 PRO 5 HA 0.01 0.09 0.64 -0.51 4.44 4.67 1xgcA15 PRO 5 HB2 -0.01 -0.21 0.07 -0.04 2.28 2.08 1xgcA15 PRO 5 HB3 -0.03 0.35 0.05 -0.04 2.02 2.34 1xgcA15 PRO 5 HG2 -0.00 -0.08 -0.04 -0.04 2.03 1.86 1xgcA15 PRO 5 HG3 -0.02 0.33 -0.25 -0.04 2.03 2.05 1xgcA15 PRO 5 HD2 -0.00 0.29 -0.76 -0.04 3.68 3.18 1xgcA15 PRO 5 HD3 -0.01 -0.08 -1.02 -0.04 3.65 2.50 1xgcA15 ALA 6 H 0.01 0.26 -0.01 -0.55 8.40 8.10 1xgcA15 ALA 6 HA 0.01 0.05 0.28 -0.75 4.34 3.92 1xgcA15 ALA 6 HB3 0.01 0.06 -0.06 -0.04 1.41 1.37 1xgcA15 CYS 7 H 0.03 -0.18 -0.76 -0.55 8.50 7.04 1xgcA15 CYS 7 HA 0.02 0.18 0.45 -0.75 4.58 4.47 1xgcA15 CYS 7 HB2 0.08 0.02 -0.10 -0.04 2.97 2.93 1xgcA15 CYS 7 HB3 0.08 -0.05 0.17 -0.04 2.97 3.13 1xgcA15 GLY 8 H 0.03 0.20 -0.01 -0.55 8.43 8.10 1xgcA15 GLY 8 HA2 0.06 0.08 0.29 -0.51 4.01 3.93 1xgcA15 GLY 8 HA3 0.12 0.14 0.36 -0.51 4.01 4.12 1xgcA15 ARG 9 H 0.03 -0.25 -0.72 -0.55 8.46 6.96 1xgcA15 ARG 9 HA -0.06 -0.05 0.27 -0.75 4.34 3.74 1xgcA15 ARG 9 HB2 -0.06 -0.12 -0.15 -0.04 1.90 1.53 1xgcA15 ARG 9 HB3 -0.20 0.21 0.18 -0.04 1.80 1.94 1xgcA15 ARG 9 HG2 -0.18 0.01 0.12 -0.04 1.67 1.57 1xgcA15 ARG 9 HG3 -0.08 0.20 0.12 -0.04 1.67 1.87 1xgcA15 ARG 9 HD2 -0.06 0.02 0.06 -0.04 3.22 3.20 1xgcA15 ARG 9 HD3 -0.05 -0.06 0.03 -0.04 3.22 3.10 1xgcA15 HIS 10 H 0.06 -0.10 -0.09 -0.55 8.41 7.74 1xgcA15 HIS 10 HA 0.02 0.16 0.57 -0.75 4.63 4.62 1xgcA15 HIS 10 HB2 0.08 -0.07 -0.02 -0.04 3.26 3.21 1xgcA15 HIS 10 HB3 0.05 0.01 -0.02 -0.04 3.20 3.19 1xgcA15 HIS 10 HD2 0.01 -0.07 0.08 -0.04 6.97 6.95 1xgcA15 HIS 10 HE1 0.02 -0.06 0.04 -0.04 7.75 7.69 1xgcA15 TYR 11 H 0.29 0.24 0.14 -0.55 8.29 8.40 1xgcA15 TYR 11 HA 0.04 0.09 0.38 -0.75 4.56 4.32 1xgcA15 TYR 11 HB2 0.05 0.01 0.16 -0.04 3.06 3.24 1xgcA15 TYR 11 HB3 0.03 0.01 -0.08 -0.04 2.98 2.89 1xgcA15 TYR 11 HD2 0.02 0.02 -0.05 -0.04 7.15 7.09 1xgcA15 TYR 11 HE2 0.01 -0.00 -0.00 -0.04 6.85 6.81 1xgcA15 SER 12 H 0.12 -0.26 -0.35 -0.55 8.46 7.43 1xgcA15 SER 12 HA 0.04 -0.04 0.51 -0.75 4.49 4.24 1xgcA15 SER 12 HB2 -0.00 0.14 0.08 -0.04 3.95 4.12 1xgcA15 SER 12 HB3 0.01 0.06 0.08 -0.04 3.93 4.03 1xgcA15 CYS 13 H 0.07 0.43 0.05 -0.55 8.50 8.50 1xgcA15 CYS 13 HA 0.08 0.16 0.49 -0.75 4.58 4.56 1xgcA15 CYS 13 HB2 0.04 0.12 -0.08 -0.04 2.97 3.01 1xgcA15 CYS 13 HB3 0.04 -0.04 -0.00 -0.04 2.97 2.93