============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. TYR 11 0.840 -0.593 -0.602 4.561 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qmwA12 ILE 1 HA -0.01 -0.05 0.24 -0.75 4.18 3.62 1qmwA12 ILE 1 HB -0.02 0.31 0.10 -0.04 1.89 2.24 1qmwA12 ILE 1 HG12 -0.01 -0.04 0.02 -0.04 1.49 1.42 1qmwA12 ILE 1 HG13 0.00 -0.04 0.07 -0.04 1.21 1.20 1qmwA12 ILE 1 HG23 -0.02 -0.03 0.08 -0.04 0.93 0.92 1qmwA12 ILE 1 HD13 0.01 -0.01 -0.24 -0.04 0.88 0.59 1qmwA12 CYS 2 H 0.02 0.00 0.22 -0.55 8.50 8.20 1qmwA12 CYS 2 HA 0.05 0.21 0.78 -0.75 4.58 4.86 1qmwA12 CYS 2 HB2 0.05 0.17 -0.21 -0.04 2.97 2.95 1qmwA12 CYS 2 HB3 0.13 -0.07 -0.28 -0.04 2.97 2.71 1qmwA12 CYS 3 H 0.09 0.20 -0.04 -0.55 8.50 8.20 1qmwA12 CYS 3 HA 0.36 0.13 0.79 -0.75 4.58 5.11 1qmwA12 CYS 3 HB2 0.08 0.03 -0.19 -0.04 2.97 2.84 1qmwA12 CYS 3 HB3 0.07 -0.00 0.19 -0.04 2.97 3.18 1qmwA12 ASN 4 H 0.12 0.28 0.01 -0.55 8.53 8.39 1qmwA12 ASN 4 HA -0.10 0.22 0.53 -0.75 4.76 4.65 1qmwA12 ASN 4 HB2 0.00 -0.02 -0.30 -0.04 2.88 2.52 1qmwA12 ASN 4 HB3 -0.04 -0.21 -0.09 -0.04 2.79 2.41 1qmwA12 ASN 4 HD21 -0.01 0.67 0.49 -0.04 7.03 8.14 1qmwA12 ASN 4 HD22 -0.01 -0.04 0.12 -0.04 7.74 7.77 1qmwA12 PRO 5 HA -0.31 0.17 0.60 -0.51 4.44 4.39 1qmwA12 PRO 5 HB2 -0.10 0.07 0.01 -0.04 2.28 2.23 1qmwA12 PRO 5 HB3 -0.16 0.08 0.11 -0.04 2.02 2.00 1qmwA12 PRO 5 HG2 -0.07 0.06 0.10 -0.04 2.03 2.08 1qmwA12 PRO 5 HG3 -0.10 0.10 0.09 -0.04 2.03 2.08 1qmwA12 PRO 5 HD2 -0.08 0.09 0.25 -0.04 3.68 3.89 1qmwA12 PRO 5 HD3 -0.13 0.21 0.22 -0.04 3.65 3.91 1qmwA12 ALA 6 H -0.07 0.16 -0.02 -0.55 8.40 7.93 1qmwA12 ALA 6 HA -0.03 0.13 0.38 -0.75 4.34 4.07 1qmwA12 ALA 6 HB3 -0.02 0.02 0.03 -0.04 1.41 1.40 1qmwA12 CYS 7 H -0.04 0.02 -0.87 -0.55 8.50 7.05 1qmwA12 CYS 7 HA 0.02 0.13 0.29 -0.75 4.58 4.26 1qmwA12 CYS 7 HB2 0.10 0.19 -0.14 -0.04 2.97 3.07 1qmwA12 CYS 7 HB3 0.08 -0.01 -0.43 -0.04 2.97 2.57 1qmwA12 GLY 8 H -0.02 0.32 -0.35 -0.55 8.43 7.83 1qmwA12 GLY 8 HA2 0.02 0.11 0.33 -0.51 4.01 3.97 1qmwA12 GLY 8 HA3 0.02 0.05 0.36 -0.51 4.01 3.94 1qmwA12 PRO 9 HA 0.05 0.10 0.52 -0.51 4.44 4.59 1qmwA12 PRO 9 HB2 0.02 0.03 0.12 -0.04 2.28 2.41 1qmwA12 PRO 9 HB3 0.02 -0.02 0.14 -0.04 2.02 2.12 1qmwA12 PRO 9 HG2 0.02 0.05 0.05 -0.04 2.03 2.11 1qmwA12 PRO 9 HG3 0.02 -0.02 0.09 -0.04 2.03 2.07 1qmwA12 PRO 9 HD2 0.02 0.34 0.22 -0.04 3.68 4.22 1qmwA12 PRO 9 HD3 0.02 0.02 0.20 -0.04 3.65 3.85 1qmwA12 LYS 10 H 0.07 0.45 -0.92 -0.55 8.42 7.46 1qmwA12 LYS 10 HA 0.04 0.21 0.79 -0.75 4.32 4.60 1qmwA12 LYS 10 HB2 0.03 0.00 -0.04 -0.04 1.87 1.82 1qmwA12 LYS 10 HB3 0.04 -0.08 0.02 -0.04 1.79 1.73 1qmwA12 LYS 10 HG2 0.03 0.01 0.05 -0.04 1.46 1.51 1qmwA12 LYS 10 HG3 0.02 0.01 -0.01 -0.04 1.46 1.44 1qmwA12 LYS 10 HD2 0.02 -0.01 -0.05 -0.04 1.69 1.62 1qmwA12 LYS 10 HD3 0.04 -0.14 -0.12 -0.04 1.68 1.42 1qmwA12 LYS 10 HE2 0.03 0.02 -0.11 -0.04 2.99 2.89 1qmwA12 LYS 10 HE3 0.02 0.08 -0.08 -0.04 2.99 2.97 1qmwA12 TYR 11 H 0.17 0.35 -0.50 -0.55 8.29 7.75 1qmwA12 TYR 11 HA 0.00 -0.13 0.31 -0.75 4.56 3.99 1qmwA12 TYR 11 HB2 0.00 -0.05 0.07 -0.04 3.06 3.04 1qmwA12 TYR 11 HB3 0.00 0.18 0.16 -0.04 2.98 3.28 1qmwA12 TYR 11 HD2 0.00 -0.04 -0.07 -0.04 7.15 7.00 1qmwA12 TYR 11 HE2 0.00 0.02 -0.03 -0.04 6.85 6.81 1qmwA12 SER 12 H 0.01 0.45 0.24 -0.55 8.46 8.62 1qmwA12 SER 12 HA -0.28 0.10 0.65 -0.75 4.49 4.20 1qmwA12 SER 12 HB2 -0.04 0.11 -0.23 -0.04 3.95 3.75 1qmwA12 SER 12 HB3 -0.05 -0.02 0.28 -0.04 3.93 4.10 1qmwA12 CYS 13 H -0.55 0.09 0.01 -0.55 8.50 7.50 1qmwA12 CYS 13 HA -0.07 0.20 0.54 -0.75 4.58 4.50 1qmwA12 CYS 13 HB2 0.01 0.10 -0.26 -0.04 2.97 2.79 1qmwA12 CYS 13 HB3 0.10 -0.05 0.15 -0.04 2.97 3.12