============================================================================= 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 -1.701 6.721 8.265 -99.200 -91.000 TYR 11 0.840 -4.639 4.654 1.574 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xgcA19 GLU 1 HA -0.03 0.04 0.15 -0.75 4.29 3.71 1xgcA19 GLU 1 HB2 -0.04 -0.19 0.00 -0.04 2.09 1.82 1xgcA19 GLU 1 HB3 -0.02 0.03 -0.07 -0.04 1.99 1.88 1xgcA19 GLU 1 HG2 -0.02 0.04 0.01 -0.04 2.34 2.32 1xgcA19 GLU 1 HG3 -0.03 0.01 0.03 -0.04 2.34 2.32 1xgcA19 CYS 2 H -0.04 -0.25 -0.01 -0.55 8.50 7.65 1xgcA19 CYS 2 HA -0.02 0.15 0.53 -0.75 4.58 4.49 1xgcA19 CYS 2 HB2 -0.01 0.03 0.02 -0.04 2.97 2.97 1xgcA19 CYS 2 HB3 -0.02 0.13 -0.14 -0.04 2.97 2.91 1xgcA19 CYS 3 H -0.03 0.05 0.19 -0.55 8.50 8.16 1xgcA19 CYS 3 HA -0.03 0.21 0.77 -0.75 4.58 4.78 1xgcA19 CYS 3 HB2 -0.03 0.06 -0.02 -0.04 2.97 2.94 1xgcA19 CYS 3 HB3 -0.02 0.05 0.08 -0.04 2.97 3.04 1xgcA19 ASN 4 H -0.05 -0.31 0.08 -0.55 8.53 7.70 1xgcA19 ASN 4 HA -0.15 0.06 0.79 -0.75 4.76 4.71 1xgcA19 ASN 4 HB2 -0.09 0.03 -0.13 -0.04 2.88 2.66 1xgcA19 ASN 4 HB3 -0.08 0.10 0.09 -0.04 2.79 2.86 1xgcA19 ASN 4 HD21 -0.07 0.06 -0.21 -0.04 7.03 6.77 1xgcA19 ASN 4 HD22 -0.11 0.01 -0.65 -0.04 7.74 6.95 1xgcA19 PRO 5 HA -0.06 0.33 0.59 -0.51 4.44 4.79 1xgcA19 PRO 5 HB2 -0.03 0.05 -0.02 -0.04 2.28 2.23 1xgcA19 PRO 5 HB3 -0.04 0.13 -0.06 -0.04 2.02 2.01 1xgcA19 PRO 5 HG2 -0.03 -0.01 0.00 -0.04 2.03 1.95 1xgcA19 PRO 5 HG3 -0.03 0.20 -0.16 -0.04 2.03 2.00 1xgcA19 PRO 5 HD2 -0.06 0.16 -0.30 -0.04 3.68 3.44 1xgcA19 PRO 5 HD3 -0.05 -0.06 -0.57 -0.04 3.65 2.92 1xgcA19 ALA 6 H -0.05 0.22 -0.01 -0.55 8.40 8.02 1xgcA19 ALA 6 HA -0.04 0.22 0.69 -0.75 4.34 4.45 1xgcA19 ALA 6 HB3 -0.01 0.03 0.10 -0.04 1.41 1.49 1xgcA19 CYS 7 H -0.12 0.16 -1.01 -0.55 8.50 6.99 1xgcA19 CYS 7 HA 0.01 0.31 0.80 -0.75 4.58 4.94 1xgcA19 CYS 7 HB2 -0.27 -0.01 0.09 -0.04 2.97 2.74 1xgcA19 CYS 7 HB3 -0.49 -0.12 0.24 -0.04 2.97 2.57 1xgcA19 GLY 8 H -0.06 0.24 -0.39 -0.55 8.43 7.67 1xgcA19 GLY 8 HA2 -0.08 0.10 0.26 -0.51 4.01 3.77 1xgcA19 GLY 8 HA3 0.03 0.05 0.34 -0.51 4.01 3.91 1xgcA19 ARG 9 H -0.26 -0.13 -1.00 -0.55 8.46 6.52 1xgcA19 ARG 9 HA -0.19 0.30 0.31 -0.75 4.34 4.01 1xgcA19 ARG 9 HB2 -0.35 0.11 -0.05 -0.04 1.90 1.56 1xgcA19 ARG 9 HB3 -0.14 -0.02 0.22 -0.04 1.80 1.81 1xgcA19 ARG 9 HG2 -0.11 0.21 0.21 -0.04 1.67 1.93 1xgcA19 ARG 9 HG3 -0.15 -0.14 -0.17 -0.04 1.67 1.17 1xgcA19 ARG 9 HD2 -0.07 -0.02 0.04 -0.04 3.22 3.13 1xgcA19 ARG 9 HD3 -0.07 -0.02 0.02 -0.04 3.22 3.12 1xgcA19 HIS 10 H -0.30 0.05 -0.52 -0.55 8.41 7.09 1xgcA19 HIS 10 HA -0.03 0.21 0.78 -0.75 4.63 4.83 1xgcA19 HIS 10 HB2 0.11 -0.14 0.10 -0.04 3.26 3.29 1xgcA19 HIS 10 HB3 0.07 0.01 0.05 -0.04 3.20 3.29 1xgcA19 HIS 10 HD2 0.07 -0.11 0.01 -0.04 6.97 6.90 1xgcA19 HIS 10 HE1 0.00 -0.05 -0.00 -0.04 7.75 7.66 1xgcA19 TYR 11 H 0.32 0.11 0.09 -0.55 8.29 8.27 1xgcA19 TYR 11 HA 0.04 0.07 0.38 -0.75 4.56 4.30 1xgcA19 TYR 11 HB2 0.03 0.08 -0.01 -0.04 3.06 3.11 1xgcA19 TYR 11 HB3 0.05 -0.02 0.11 -0.04 2.98 3.08 1xgcA19 TYR 11 HD2 0.04 0.11 -0.26 -0.04 7.15 7.00 1xgcA19 TYR 11 HE2 0.01 -0.03 -0.19 -0.04 6.85 6.60 1xgcA19 SER 12 H -1.19 0.05 -0.18 -0.55 8.46 6.59 1xgcA19 SER 12 HA -0.39 -0.14 0.36 -0.75 4.49 3.57 1xgcA19 SER 12 HB2 -0.10 0.05 -0.23 -0.04 3.95 3.62 1xgcA19 SER 12 HB3 -0.03 0.21 0.31 -0.04 3.93 4.37 1xgcA19 CYS 13 H -0.16 0.05 0.09 -0.55 8.50 7.94 1xgcA19 CYS 13 HA 0.27 0.05 0.13 -0.75 4.58 4.28 1xgcA19 CYS 13 HB2 0.02 0.10 0.09 -0.04 2.97 3.14 1xgcA19 CYS 13 HB3 0.07 0.03 0.07 -0.04 2.97 3.10