============================================================================= 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 -3.985 5.705 4.238 -99.200 -91.000 TYR 11 0.840 -6.423 -3.254 8.128 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xgcA13 GLU 1 HA -0.03 0.06 0.15 -0.75 4.29 3.71 1xgcA13 GLU 1 HB2 -0.02 0.17 -0.08 -0.04 2.09 2.12 1xgcA13 GLU 1 HB3 -0.03 -0.51 -0.32 -0.04 1.99 1.08 1xgcA13 GLU 1 HG2 -0.05 0.12 -0.07 -0.04 2.34 2.30 1xgcA13 GLU 1 HG3 -0.03 -0.17 -0.16 -0.04 2.34 1.94 1xgcA13 CYS 2 H -0.04 -0.18 -0.12 -0.55 8.50 7.62 1xgcA13 CYS 2 HA -0.04 0.13 0.41 -0.75 4.58 4.33 1xgcA13 CYS 2 HB2 -0.05 0.02 0.06 -0.04 2.97 2.96 1xgcA13 CYS 2 HB3 -0.08 0.23 -0.04 -0.04 2.97 3.04 1xgcA13 CYS 3 H -0.06 0.06 0.15 -0.55 8.50 8.11 1xgcA13 CYS 3 HA -0.02 0.25 0.81 -0.75 4.58 4.86 1xgcA13 CYS 3 HB2 -0.04 -0.05 0.04 -0.04 2.97 2.87 1xgcA13 CYS 3 HB3 -0.03 0.06 0.11 -0.04 2.97 3.08 1xgcA13 ASN 4 H -0.04 -0.15 0.04 -0.55 8.53 7.83 1xgcA13 ASN 4 HA 0.02 0.24 0.75 -0.75 4.76 5.02 1xgcA13 ASN 4 HB2 0.02 -0.16 -0.16 -0.04 2.88 2.54 1xgcA13 ASN 4 HB3 0.01 0.10 0.00 -0.04 2.79 2.86 1xgcA13 ASN 4 HD21 0.16 -0.37 -0.12 -0.04 7.03 6.67 1xgcA13 ASN 4 HD22 0.48 0.37 -0.19 -0.04 7.74 8.36 1xgcA13 PRO 5 HA -0.02 0.32 0.62 -0.51 4.44 4.85 1xgcA13 PRO 5 HB2 -0.01 0.09 -0.04 -0.04 2.28 2.28 1xgcA13 PRO 5 HB3 -0.02 0.17 -0.02 -0.04 2.02 2.11 1xgcA13 PRO 5 HG2 -0.01 0.04 -0.00 -0.04 2.03 2.02 1xgcA13 PRO 5 HG3 -0.01 0.19 -0.13 -0.04 2.03 2.03 1xgcA13 PRO 5 HD2 -0.00 0.22 -0.27 -0.04 3.68 3.58 1xgcA13 PRO 5 HD3 -0.02 -0.06 -0.53 -0.04 3.65 3.00 1xgcA13 ALA 6 H -0.01 0.20 -0.04 -0.55 8.40 8.01 1xgcA13 ALA 6 HA -0.01 0.24 0.76 -0.75 4.34 4.58 1xgcA13 ALA 6 HB3 -0.00 0.03 0.08 -0.04 1.41 1.48 1xgcA13 CYS 7 H 0.01 0.11 -0.71 -0.55 8.50 7.36 1xgcA13 CYS 7 HA 0.03 0.30 0.82 -0.75 4.58 4.98 1xgcA13 CYS 7 HB2 0.02 0.02 -0.03 -0.04 2.97 2.94 1xgcA13 CYS 7 HB3 0.05 -0.15 0.16 -0.04 2.97 2.99 1xgcA13 GLY 8 H 0.01 0.17 -0.36 -0.55 8.43 7.70 1xgcA13 GLY 8 HA2 0.00 0.05 0.27 -0.51 4.01 3.82 1xgcA13 GLY 8 HA3 0.16 0.16 0.53 -0.51 4.01 4.35 1xgcA13 ARG 9 H -0.02 -0.17 -0.81 -0.55 8.46 6.91 1xgcA13 ARG 9 HA -0.06 0.11 0.37 -0.75 4.34 4.00 1xgcA13 ARG 9 HB2 -0.07 0.11 -0.06 -0.04 1.90 1.83 1xgcA13 ARG 9 HB3 -0.15 0.14 0.05 -0.04 1.80 1.81 1xgcA13 ARG 9 HG2 -0.08 -0.01 -0.19 -0.04 1.67 1.35 1xgcA13 ARG 9 HG3 -0.04 0.01 0.02 -0.04 1.67 1.63 1xgcA13 ARG 9 HD2 -0.03 -0.02 -0.01 -0.04 3.22 3.11 1xgcA13 ARG 9 HD3 -0.04 0.04 0.04 -0.04 3.22 3.22 1xgcA13 HIS 10 H 0.04 -0.08 0.02 -0.55 8.41 7.85 1xgcA13 HIS 10 HA 0.05 0.23 0.68 -0.75 4.63 4.83 1xgcA13 HIS 10 HB2 0.06 -0.22 -0.04 -0.04 3.26 3.02 1xgcA13 HIS 10 HB3 0.05 0.06 -0.03 -0.04 3.20 3.24 1xgcA13 HIS 10 HD2 0.02 -0.03 -0.02 -0.04 6.97 6.89 1xgcA13 HIS 10 HE1 0.01 0.01 -0.10 -0.04 7.75 7.63 1xgcA13 TYR 11 H 0.20 -0.09 0.07 -0.55 8.29 7.92 1xgcA13 TYR 11 HA 0.03 0.11 0.41 -0.75 4.56 4.35 1xgcA13 TYR 11 HB2 0.04 0.23 -0.09 -0.04 3.06 3.21 1xgcA13 TYR 11 HB3 0.04 -0.02 -0.09 -0.04 2.98 2.87 1xgcA13 TYR 11 HD2 0.02 0.04 -0.02 -0.04 7.15 7.14 1xgcA13 TYR 11 HE2 0.01 0.00 -0.01 -0.04 6.85 6.81 1xgcA13 SER 12 H 0.17 0.14 -0.01 -0.55 8.46 8.21 1xgcA13 SER 12 HA -0.02 -0.06 0.38 -0.75 4.49 4.03 1xgcA13 SER 12 HB2 0.01 0.03 0.01 -0.04 3.95 3.96 1xgcA13 SER 12 HB3 -0.10 0.18 -0.02 -0.04 3.93 3.95 1xgcA13 CYS 13 H 0.04 0.11 -0.09 -0.55 8.50 8.00 1xgcA13 CYS 13 HA 0.05 0.10 0.19 -0.75 4.58 4.17 1xgcA13 CYS 13 HB2 0.05 -0.09 0.17 -0.04 2.97 3.06 1xgcA13 CYS 13 HB3 0.02 0.06 0.10 -0.04 2.97 3.11