============================================================================= 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 -3.471 5.394 5.194 -99.200 -91.000 TYR 11 0.840 -4.890 -4.419 6.962 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xgcA12 GLU 1 HA -0.04 -0.33 0.05 -0.75 4.29 3.22 1xgcA12 GLU 1 HB2 -0.01 0.03 -0.13 -0.04 2.09 1.94 1xgcA12 GLU 1 HB3 -0.01 0.05 -0.02 -0.04 1.99 1.98 1xgcA12 GLU 1 HG2 -0.03 0.06 -0.14 -0.04 2.34 2.19 1xgcA12 GLU 1 HG3 -0.04 0.06 -0.39 -0.04 2.34 1.93 1xgcA12 CYS 2 H -0.13 -0.24 0.11 -0.55 8.50 7.69 1xgcA12 CYS 2 HA -0.09 0.11 0.53 -0.75 4.58 4.37 1xgcA12 CYS 2 HB2 -0.14 -0.02 0.07 -0.04 2.97 2.84 1xgcA12 CYS 2 HB3 -0.24 0.17 -0.09 -0.04 2.97 2.76 1xgcA12 CYS 3 H -0.20 0.59 0.36 -0.55 8.50 8.70 1xgcA12 CYS 3 HA -0.06 0.24 0.85 -0.75 4.58 4.85 1xgcA12 CYS 3 HB2 -0.10 -0.08 0.19 -0.04 2.97 2.94 1xgcA12 CYS 3 HB3 -0.06 0.04 0.17 -0.04 2.97 3.09 1xgcA12 ASN 4 H -0.07 0.01 -0.08 -0.55 8.53 7.84 1xgcA12 ASN 4 HA 0.01 0.24 0.77 -0.75 4.76 5.03 1xgcA12 ASN 4 HB2 0.03 -0.07 -0.59 -0.04 2.88 2.22 1xgcA12 ASN 4 HB3 0.01 -0.01 -0.05 -0.04 2.79 2.71 1xgcA12 ASN 4 HD21 -0.09 -0.23 -0.02 -0.04 7.03 6.65 1xgcA12 ASN 4 HD22 0.25 0.63 -0.36 -0.04 7.74 8.22 1xgcA12 PRO 5 HA -0.04 0.13 0.21 -0.51 4.44 4.23 1xgcA12 PRO 5 HB2 -0.02 0.10 -0.01 -0.04 2.28 2.31 1xgcA12 PRO 5 HB3 -0.03 0.11 0.02 -0.04 2.02 2.08 1xgcA12 PRO 5 HG2 -0.02 -0.02 0.02 -0.04 2.03 1.97 1xgcA12 PRO 5 HG3 -0.02 0.18 -0.01 -0.04 2.03 2.13 1xgcA12 PRO 5 HD2 -0.02 0.28 -0.58 -0.04 3.68 3.31 1xgcA12 PRO 5 HD3 -0.04 0.08 -0.25 -0.04 3.65 3.40 1xgcA12 ALA 6 H -0.01 0.19 -0.08 -0.55 8.40 7.95 1xgcA12 ALA 6 HA -0.02 0.21 0.71 -0.75 4.34 4.49 1xgcA12 ALA 6 HB3 -0.01 0.03 0.09 -0.04 1.41 1.49 1xgcA12 CYS 7 H -0.01 0.24 -0.99 -0.55 8.50 7.19 1xgcA12 CYS 7 HA 0.03 0.27 0.77 -0.75 4.58 4.90 1xgcA12 CYS 7 HB2 0.04 -0.14 -0.05 -0.04 2.97 2.78 1xgcA12 CYS 7 HB3 0.08 0.08 0.15 -0.04 2.97 3.24 1xgcA12 GLY 8 H -0.02 0.14 -0.26 -0.55 8.43 7.75 1xgcA12 GLY 8 HA2 -0.05 0.02 0.27 -0.51 4.01 3.73 1xgcA12 GLY 8 HA3 0.03 0.11 0.44 -0.51 4.01 4.08 1xgcA12 ARG 9 H -0.14 -0.01 -0.34 -0.55 8.46 7.42 1xgcA12 ARG 9 HA -0.13 -0.01 0.29 -0.75 4.34 3.73 1xgcA12 ARG 9 HB2 -0.10 -0.01 -0.04 -0.04 1.90 1.71 1xgcA12 ARG 9 HB3 -0.17 0.14 0.02 -0.04 1.80 1.75 1xgcA12 ARG 9 HG2 -0.08 0.07 -0.23 -0.04 1.67 1.39 1xgcA12 ARG 9 HG3 -0.06 -0.08 -0.08 -0.04 1.67 1.41 1xgcA12 ARG 9 HD2 -0.04 -0.03 -0.03 -0.04 3.22 3.07 1xgcA12 ARG 9 HD3 -0.05 0.01 -0.02 -0.04 3.22 3.12 1xgcA12 HIS 10 H -0.03 -0.09 -0.06 -0.55 8.41 7.68 1xgcA12 HIS 10 HA 0.05 0.23 0.72 -0.75 4.63 4.87 1xgcA12 HIS 10 HB2 0.06 -0.24 -0.00 -0.04 3.26 3.04 1xgcA12 HIS 10 HB3 0.06 0.03 -0.03 -0.04 3.20 3.21 1xgcA12 HIS 10 HD2 0.02 -0.04 0.04 -0.04 6.97 6.95 1xgcA12 HIS 10 HE1 0.01 -0.03 -0.01 -0.04 7.75 7.68 1xgcA12 TYR 11 H 0.20 -0.02 -0.01 -0.55 8.29 7.90 1xgcA12 TYR 11 HA 0.03 0.39 0.50 -0.75 4.56 4.72 1xgcA12 TYR 11 HB2 0.04 0.23 -0.14 -0.04 3.06 3.15 1xgcA12 TYR 11 HB3 0.04 -0.10 -0.01 -0.04 2.98 2.87 1xgcA12 TYR 11 HD2 0.02 0.09 -0.03 -0.04 7.15 7.18 1xgcA12 TYR 11 HE2 0.01 0.01 -0.05 -0.04 6.85 6.78 1xgcA12 SER 12 H 0.22 0.28 -0.03 -0.55 8.46 8.38 1xgcA12 SER 12 HA -0.06 -0.11 0.34 -0.75 4.49 3.92 1xgcA12 SER 12 HB2 0.19 0.05 0.06 -0.04 3.95 4.21 1xgcA12 SER 12 HB3 0.00 0.05 0.01 -0.04 3.93 3.96 1xgcA12 CYS 13 H 0.02 0.24 -0.30 -0.55 8.50 7.92 1xgcA12 CYS 13 HA 0.07 0.06 0.17 -0.75 4.58 4.12 1xgcA12 CYS 13 HB2 0.02 0.12 0.26 -0.04 2.97 3.33 1xgcA12 CYS 13 HB3 0.02 0.04 0.08 -0.04 2.97 3.06