============================================================================= 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 -3.262 5.596 1.183 -99.200 -91.000 TYR 11 0.840 2.838 -0.557 4.756 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xgaA22 GLU 1 HA -0.14 -0.01 0.21 -0.75 4.29 3.59 1xgaA22 GLU 1 HB2 -0.05 -0.03 0.07 -0.04 2.09 2.04 1xgaA22 GLU 1 HB3 -0.03 -0.06 -0.01 -0.04 1.99 1.85 1xgaA22 GLU 1 HG2 -0.13 -0.03 -0.19 -0.04 2.34 1.94 1xgaA22 GLU 1 HG3 -0.19 0.02 0.17 -0.04 2.34 2.29 1xgaA22 CYS 2 H -0.24 0.21 0.15 -0.55 8.50 8.08 1xgaA22 CYS 2 HA -0.02 0.15 0.69 -0.75 4.58 4.65 1xgaA22 CYS 2 HB2 0.06 0.17 -0.17 -0.04 2.97 2.99 1xgaA22 CYS 2 HB3 -0.05 -0.05 -0.13 -0.04 2.97 2.69 1xgaA22 CYS 3 H 0.00 0.13 0.01 -0.55 8.50 8.09 1xgaA22 CYS 3 HA -0.21 0.02 0.50 -0.75 4.58 4.14 1xgaA22 CYS 3 HB2 -0.13 0.17 -0.36 -0.04 2.97 2.61 1xgaA22 CYS 3 HB3 -0.03 0.00 0.05 -0.04 2.97 2.95 1xgaA22 ASN 4 H 0.25 0.14 0.08 -0.55 8.53 8.46 1xgaA22 ASN 4 HA 0.10 0.31 0.75 -0.75 4.76 5.16 1xgaA22 ASN 4 HB2 0.07 -0.14 0.04 -0.04 2.88 2.81 1xgaA22 ASN 4 HB3 0.05 -0.01 0.18 -0.04 2.79 2.97 1xgaA22 ASN 4 HD21 0.03 0.14 -0.13 -0.04 7.03 7.03 1xgaA22 ASN 4 HD22 0.05 -0.15 -0.14 -0.04 7.74 7.45 1xgaA22 PRO 5 HA -0.06 0.18 0.65 -0.51 4.44 4.71 1xgaA22 PRO 5 HB2 -0.01 0.06 -0.01 -0.04 2.28 2.28 1xgaA22 PRO 5 HB3 -0.03 0.08 0.12 -0.04 2.02 2.15 1xgaA22 PRO 5 HG2 0.01 0.07 0.09 -0.04 2.03 2.16 1xgaA22 PRO 5 HG3 -0.00 0.10 0.08 -0.04 2.03 2.17 1xgaA22 PRO 5 HD2 0.03 0.08 0.28 -0.04 3.68 4.02 1xgaA22 PRO 5 HD3 0.04 0.23 0.18 -0.04 3.65 4.05 1xgaA22 ALA 6 H 0.03 0.14 -0.06 -0.55 8.40 7.97 1xgaA22 ALA 6 HA 0.02 0.17 0.45 -0.75 4.34 4.23 1xgaA22 ALA 6 HB3 0.03 0.03 0.05 -0.04 1.41 1.48 1xgaA22 CYS 7 H 0.08 -0.04 -0.56 -0.55 8.50 7.43 1xgaA22 CYS 7 HA 0.09 0.13 0.34 -0.75 4.58 4.38 1xgaA22 CYS 7 HB2 0.26 0.21 0.02 -0.04 2.97 3.42 1xgaA22 CYS 7 HB3 0.14 0.08 -0.15 -0.04 2.97 3.00 1xgaA22 GLY 8 H 0.04 0.23 -1.08 -0.55 8.43 7.07 1xgaA22 GLY 8 HA2 -0.01 0.02 0.26 -0.51 4.01 3.76 1xgaA22 GLY 8 HA3 0.00 0.09 0.22 -0.51 4.01 3.82 1xgaA22 ARG 9 H 0.06 0.05 -0.68 -0.55 8.46 7.34 1xgaA22 ARG 9 HA 0.05 0.10 0.55 -0.75 4.34 4.28 1xgaA22 ARG 9 HB2 0.07 -0.04 0.05 -0.04 1.90 1.94 1xgaA22 ARG 9 HB3 0.05 0.02 -0.00 -0.04 1.80 1.83 1xgaA22 ARG 9 HG2 0.03 -0.03 -0.03 -0.04 1.67 1.60 1xgaA22 ARG 9 HG3 0.03 0.01 0.00 -0.04 1.67 1.67 1xgaA22 ARG 9 HD2 0.03 0.01 0.00 -0.04 3.22 3.22 1xgaA22 ARG 9 HD3 0.03 0.03 -0.08 -0.04 3.22 3.16 1xgaA22 HIS 10 H 0.14 0.08 -0.04 -0.55 8.41 8.04 1xgaA22 HIS 10 HA 0.04 0.22 0.77 -0.75 4.63 4.91 1xgaA22 HIS 10 HB2 0.02 0.00 -0.10 -0.04 3.26 3.14 1xgaA22 HIS 10 HB3 0.02 -0.07 0.05 -0.04 3.20 3.16 1xgaA22 HIS 10 HD2 -0.00 -0.03 -0.10 -0.04 6.97 6.79 1xgaA22 HIS 10 HE1 -0.01 -0.01 -0.00 -0.04 7.75 7.69 1xgaA22 TYR 11 H 0.13 0.23 -0.24 -0.55 8.29 7.85 1xgaA22 TYR 11 HA -0.09 -0.10 0.33 -0.75 4.56 3.94 1xgaA22 TYR 11 HB2 -0.02 -0.03 -0.33 -0.04 3.06 2.64 1xgaA22 TYR 11 HB3 -0.03 0.07 -0.09 -0.04 2.98 2.88 1xgaA22 TYR 11 HD2 -0.03 -0.01 -0.18 -0.04 7.15 6.89 1xgaA22 TYR 11 HE2 -0.02 0.02 -0.11 -0.04 6.85 6.70 1xgaA22 SER 12 H -0.96 0.20 0.01 -0.55 8.46 7.17 1xgaA22 SER 12 HA -0.22 0.02 0.40 -0.75 4.49 3.93 1xgaA22 SER 12 HB2 -0.25 0.23 -0.13 -0.04 3.95 3.77 1xgaA22 SER 12 HB3 -0.28 -0.07 0.10 -0.04 3.93 3.64 1xgaA22 CYS 13 H -0.85 0.07 0.02 -0.55 8.50 7.20 1xgaA22 CYS 13 HA -0.18 0.18 0.40 -0.75 4.58 4.23 1xgaA22 CYS 13 HB2 -0.15 0.02 0.09 -0.04 2.97 2.89 1xgaA22 CYS 13 HB3 -0.35 0.26 -0.24 -0.04 2.97 2.60