============================================================================= 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. TYR 21 0.840 -2.321 -7.765 3.786 -99.200 -91.000 TYR 37 0.840 -7.775 -3.028 -1.294 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sxmA12 THR 1 HA -0.05 -0.07 0.20 -0.75 4.39 3.71 1sxmA12 THR 1 HB -0.01 -0.04 0.02 -0.04 4.32 4.24 1sxmA12 THR 1 HG23 0.05 -0.01 0.04 -0.04 1.22 1.26 1sxmA12 ILE 2 H -0.06 0.24 0.13 -0.55 8.25 8.00 1sxmA12 ILE 2 HA -0.14 0.01 0.93 -0.75 4.18 4.23 1sxmA12 ILE 2 HB -0.03 -0.04 0.16 -0.04 1.89 1.94 1sxmA12 ILE 2 HG12 -0.07 0.06 -0.06 -0.04 1.49 1.38 1sxmA12 ILE 2 HG13 -0.04 -0.04 -0.26 -0.04 1.21 0.83 1sxmA12 ILE 2 HG23 -0.02 0.03 -0.02 -0.04 0.93 0.88 1sxmA12 ILE 2 HD13 0.03 -0.01 -0.03 -0.04 0.88 0.83 1sxmA12 ILE 3 H -0.06 0.22 0.20 -0.55 8.25 8.05 1sxmA12 ILE 3 HA -0.02 0.15 0.72 -0.75 4.18 4.28 1sxmA12 ILE 3 HB -0.00 -0.09 0.10 -0.04 1.89 1.86 1sxmA12 ILE 3 HG12 -0.03 -0.03 -0.24 -0.04 1.49 1.15 1sxmA12 ILE 3 HG13 -0.01 -0.04 -0.21 -0.04 1.21 0.90 1sxmA12 ILE 3 HG23 0.01 0.02 -0.15 -0.04 0.93 0.76 1sxmA12 ILE 3 HD13 0.01 0.01 -0.15 -0.04 0.88 0.71 1sxmA12 ASN 4 H -0.01 0.17 0.03 -0.55 8.53 8.18 1sxmA12 ASN 4 HA -0.01 0.14 0.83 -0.75 4.76 4.97 1sxmA12 ASN 4 HB2 -0.00 0.00 0.10 -0.04 2.88 2.93 1sxmA12 ASN 4 HB3 -0.01 0.08 -0.06 -0.04 2.79 2.77 1sxmA12 ASN 4 HD21 -0.01 0.03 -0.08 -0.04 7.03 6.93 1sxmA12 ASN 4 HD22 -0.00 0.02 0.03 -0.04 7.74 7.74 1sxmA12 VAL 5 H -0.01 0.20 0.06 -0.55 8.24 7.94 1sxmA12 VAL 5 HA -0.00 0.12 0.71 -0.75 4.13 4.20 1sxmA12 VAL 5 HB -0.00 -0.09 0.04 -0.04 2.12 2.03 1sxmA12 VAL 5 HG13 0.00 0.01 -0.12 -0.04 0.97 0.82 1sxmA12 VAL 5 HG23 -0.00 -0.00 -0.07 -0.04 0.95 0.83 1sxmA12 LYS 6 H -0.00 0.15 0.10 -0.55 8.42 8.12 1sxmA12 LYS 6 HA 0.00 0.28 0.44 -0.75 4.32 4.29 1sxmA12 LYS 6 HB2 0.00 -0.04 0.10 -0.04 1.87 1.88 1sxmA12 LYS 6 HB3 0.00 0.08 0.07 -0.04 1.79 1.90 1sxmA12 LYS 6 HG2 -0.00 -0.06 0.05 -0.04 1.46 1.40 1sxmA12 LYS 6 HG3 0.00 -0.00 0.04 -0.04 1.46 1.46 1sxmA12 LYS 6 HD2 0.00 0.10 0.08 -0.04 1.69 1.83 1sxmA12 LYS 6 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.57 1sxmA12 LYS 6 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.89 1sxmA12 LYS 6 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.94 1sxmA12 CYS 7 H 0.00 0.22 -0.09 -0.55 8.50 8.09 1sxmA12 CYS 7 HA 0.00 0.07 0.68 -0.75 4.58 4.58 1sxmA12 CYS 7 HB2 0.01 -0.02 -0.08 -0.04 2.97 2.84 1sxmA12 CYS 7 HB3 0.00 0.09 -0.56 -0.04 2.97 2.46 1sxmA12 THR 8 H 0.00 -0.06 0.16 -0.55 8.28 7.84 1sxmA12 THR 8 HA 0.00 0.22 0.73 -0.75 4.39 4.58 1sxmA12 THR 8 HB 0.00 -0.09 0.09 -0.04 4.32 4.28 1sxmA12 THR 8 HG23 0.00 0.01 -0.03 -0.04 1.22 1.16 1sxmA12 SER 9 H 0.01 -0.07 0.20 -0.55 8.46 8.05 1sxmA12 SER 9 HA 0.01 0.31 0.77 -0.75 4.49 4.83 1sxmA12 SER 9 HB2 0.01 0.02 0.13 -0.04 3.95 4.07 1sxmA12 SER 9 HB3 0.00 0.12 0.00 -0.04 3.93 4.02 1sxmA12 PRO 10 HA 0.01 0.12 0.50 -0.51 4.44 4.56 1sxmA12 PRO 10 HB2 0.01 0.05 0.03 -0.04 2.28 2.34 1sxmA12 PRO 10 HB3 0.02 0.22 0.14 -0.04 2.02 2.36 1sxmA12 PRO 10 HG2 0.01 0.09 0.10 -0.04 2.03 2.19 1sxmA12 PRO 10 HG3 0.01 0.04 0.08 -0.04 2.03 2.12 1sxmA12 PRO 10 HD2 0.01 0.10 0.24 -0.04 3.68 3.99 1sxmA12 PRO 10 HD3 0.01 0.24 0.17 -0.04 3.65 4.03 1sxmA12 LYS 11 H 0.01 0.17 -0.09 -0.55 8.42 7.95 1sxmA12 LYS 11 HA 0.01 0.16 0.55 -0.75 4.32 4.28 1sxmA12 LYS 11 HB2 0.01 0.05 0.08 -0.04 1.87 1.96 1sxmA12 LYS 11 HB3 0.01 -0.01 0.02 -0.04 1.79 1.77 1sxmA12 LYS 11 HG2 0.01 0.04 0.00 -0.04 1.46 1.47 1sxmA12 LYS 11 HG3 0.01 0.01 -0.02 -0.04 1.46 1.42 1sxmA12 LYS 11 HD2 0.01 -0.05 0.07 -0.04 1.69 1.68 1sxmA12 LYS 11 HD3 0.01 0.03 0.02 -0.04 1.68 1.70 1sxmA12 LYS 11 HE2 0.01 0.05 -0.00 -0.04 2.99 3.00 1sxmA12 LYS 11 HE3 0.01 0.01 -0.00 -0.04 2.99 2.96 1sxmA12 GLN 12 H 0.01 0.16 -0.39 -0.55 8.47 7.70 1sxmA12 GLN 12 HA 0.01 0.17 0.54 -0.75 4.36 4.33 1sxmA12 GLN 12 HB2 0.00 -0.02 0.08 -0.04 2.15 2.17 1sxmA12 GLN 12 HB3 0.01 0.08 0.12 -0.04 2.02 2.18 1sxmA12 GLN 12 HG2 0.00 -0.09 0.12 -0.04 2.40 2.39 1sxmA12 GLN 12 HG3 0.00 0.13 -0.05 -0.04 2.39 2.43 1sxmA12 GLN 12 HE21 0.00 0.15 0.06 -0.04 6.97 7.14 1sxmA12 GLN 12 HE22 0.00 -0.01 0.05 -0.04 7.69 7.69 1sxmA12 CYS 13 H 0.01 0.10 -0.54 -0.55 8.50 7.53 1sxmA12 CYS 13 HA 0.01 0.15 0.63 -0.75 4.58 4.61 1sxmA12 CYS 13 HB2 0.01 0.01 -0.16 -0.04 2.97 2.79 1sxmA12 CYS 13 HB3 0.01 0.13 -0.12 -0.04 2.97 2.95 1sxmA12 SER 14 H 0.01 0.07 -0.28 -0.55 8.46 7.71 1sxmA12 SER 14 HA 0.02 0.03 0.50 -0.75 4.49 4.29 1sxmA12 SER 14 HB2 0.01 0.04 0.07 -0.04 3.95 4.03 1sxmA12 SER 14 HB3 0.02 0.03 0.10 -0.04 3.93 4.04 1sxmA12 LYS 15 H 0.01 0.05 -0.66 -0.55 8.42 7.27 1sxmA12 LYS 15 HA 0.01 0.14 0.54 -0.75 4.32 4.25 1sxmA12 LYS 15 HB2 0.01 0.11 -0.08 -0.04 1.87 1.87 1sxmA12 LYS 15 HB3 0.01 0.01 -0.05 -0.04 1.79 1.72 1sxmA12 LYS 15 HG2 0.01 0.11 -0.03 -0.04 1.46 1.51 1sxmA12 LYS 15 HG3 0.01 -0.01 0.01 -0.04 1.46 1.42 1sxmA12 LYS 15 HD2 0.01 -0.00 -0.02 -0.04 1.69 1.64 1sxmA12 LYS 15 HD3 0.01 0.02 -0.02 -0.04 1.68 1.64 1sxmA12 LYS 15 HE2 0.01 0.01 -0.03 -0.04 2.99 2.93 1sxmA12 LYS 15 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 1sxmA12 PRO 16 HA 0.01 0.14 0.46 -0.51 4.44 4.53 1sxmA12 PRO 16 HB2 0.01 0.02 -0.08 -0.04 2.28 2.20 1sxmA12 PRO 16 HB3 0.01 0.05 0.04 -0.04 2.02 2.08 1sxmA12 PRO 16 HG2 0.01 0.08 0.06 -0.04 2.03 2.14 1sxmA12 PRO 16 HG3 0.01 0.04 0.04 -0.04 2.03 2.08 1sxmA12 PRO 16 HD2 0.01 -0.14 -0.20 -0.04 3.68 3.32 1sxmA12 PRO 16 HD3 0.01 0.20 0.03 -0.04 3.65 3.85 1sxmA12 CYS 17 H 0.04 0.44 -0.15 -0.55 8.50 8.28 1sxmA12 CYS 17 HA 0.16 0.07 0.32 -0.75 4.58 4.37 1sxmA12 CYS 17 HB2 0.04 0.04 -0.03 -0.04 2.97 2.98 1sxmA12 CYS 17 HB3 0.07 -0.05 -0.04 -0.04 2.97 2.91 1sxmA12 LYS 18 H 0.04 0.27 -0.49 -0.55 8.42 7.69 1sxmA12 LYS 18 HA 0.07 -0.05 0.50 -0.75 4.32 4.08 1sxmA12 LYS 18 HB2 0.03 0.26 0.09 -0.04 1.87 2.20 1sxmA12 LYS 18 HB3 0.03 0.17 0.13 -0.04 1.79 2.08 1sxmA12 LYS 18 HG2 0.05 -0.11 -0.24 -0.04 1.46 1.12 1sxmA12 LYS 18 HG3 0.04 -0.13 -0.10 -0.04 1.46 1.22 1sxmA12 LYS 18 HD2 0.02 0.05 0.05 -0.04 1.69 1.77 1sxmA12 LYS 18 HD3 0.02 0.03 0.06 -0.04 1.68 1.75 1sxmA12 LYS 18 HE2 0.02 -0.02 0.03 -0.04 2.99 2.97 1sxmA12 LYS 18 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 1sxmA12 GLU 19 H 0.03 0.12 -0.52 -0.55 8.60 7.68 1sxmA12 GLU 19 HA -0.00 0.12 0.68 -0.75 4.29 4.34 1sxmA12 GLU 19 HB2 0.00 0.10 0.11 -0.04 2.09 2.26 1sxmA12 GLU 19 HB3 0.00 0.09 0.11 -0.04 1.99 2.15 1sxmA12 GLU 19 HG2 -0.01 -0.05 0.01 -0.04 2.34 2.25 1sxmA12 GLU 19 HG3 -0.02 -0.01 0.02 -0.04 2.34 2.29 1sxmA12 LEU 20 H 0.02 0.01 -0.33 -0.55 8.37 7.53 1sxmA12 LEU 20 HA -0.14 0.11 0.62 -0.75 4.35 4.19 1sxmA12 LEU 20 HB2 0.10 -0.05 0.18 -0.04 1.64 1.83 1sxmA12 LEU 20 HB3 -0.48 0.01 -0.05 -0.04 1.64 1.08 1sxmA12 LEU 20 HG -0.00 0.22 -0.06 -0.04 1.64 1.75 1sxmA12 LEU 20 HD13 0.08 -0.03 -0.11 -0.04 0.93 0.83 1sxmA12 LEU 20 HD23 -0.09 -0.00 -0.05 -0.04 0.89 0.71 1sxmA12 TYR 21 H 0.15 0.57 0.11 -0.55 8.29 8.58 1sxmA12 TYR 21 HA 0.00 0.11 0.45 -0.75 4.56 4.37 1sxmA12 TYR 21 HB2 0.00 0.06 0.03 -0.04 3.06 3.11 1sxmA12 TYR 21 HB3 0.01 0.13 0.11 -0.04 2.98 3.19 1sxmA12 TYR 21 HD2 -0.00 -0.03 0.05 -0.04 7.15 7.13 1sxmA12 TYR 21 HE2 -0.02 -0.05 -0.06 -0.04 6.85 6.68 1sxmA12 GLY 22 H 0.06 0.10 -0.36 -0.55 8.43 7.68 1sxmA12 GLY 22 HA2 0.02 0.21 0.22 -0.51 4.01 3.95 1sxmA12 GLY 22 HA3 0.04 0.06 0.39 -0.51 4.01 3.99 1sxmA12 SER 23 H 0.06 -0.04 0.20 -0.55 8.46 8.14 1sxmA12 SER 23 HA 0.03 0.13 0.61 -0.75 4.49 4.51 1sxmA12 SER 23 HB2 0.03 -0.01 -0.02 -0.04 3.95 3.91 1sxmA12 SER 23 HB3 0.02 -0.01 0.12 -0.04 3.93 4.01 1sxmA12 SER 24 H 0.07 0.04 0.01 -0.55 8.46 8.03 1sxmA12 SER 24 HA 0.03 0.15 0.72 -0.75 4.49 4.63 1sxmA12 SER 24 HB2 0.04 0.01 0.06 -0.04 3.95 4.02 1sxmA12 SER 24 HB3 0.08 0.14 0.24 -0.04 3.93 4.34 1sxmA12 ALA 25 H 0.03 0.45 -0.30 -0.55 8.40 8.03 1sxmA12 ALA 25 HA -0.05 0.34 0.74 -0.75 4.34 4.63 1sxmA12 ALA 25 HB3 0.06 0.02 -0.31 -0.04 1.41 1.14 1sxmA12 GLY 26 H -0.04 0.31 -0.32 -0.55 8.43 7.83 1sxmA12 GLY 26 HA2 0.03 0.22 0.69 -0.51 4.01 4.44 1sxmA12 GLY 26 HA3 0.07 -0.02 0.19 -0.51 4.01 3.74 1sxmA12 ALA 27 H 0.03 0.27 -0.11 -0.55 8.40 8.05 1sxmA12 ALA 27 HA 0.01 0.34 0.68 -0.75 4.34 4.63 1sxmA12 ALA 27 HB3 0.02 -0.03 -0.17 -0.04 1.41 1.19 1sxmA12 LYS 28 H 0.04 0.52 0.36 -0.55 8.42 8.78 1sxmA12 LYS 28 HA 0.04 0.09 0.79 -0.75 4.32 4.49 1sxmA12 LYS 28 HB2 0.13 -0.00 0.03 -0.04 1.87 1.98 1sxmA12 LYS 28 HB3 0.07 0.00 -0.07 -0.04 1.79 1.75 1sxmA12 LYS 28 HG2 0.22 0.10 -0.30 -0.04 1.46 1.44 1sxmA12 LYS 28 HG3 0.17 0.01 -0.11 -0.04 1.46 1.49 1sxmA12 LYS 28 HD2 0.03 -0.01 -0.09 -0.04 1.69 1.59 1sxmA12 LYS 28 HD3 0.05 0.08 -0.33 -0.04 1.68 1.44 1sxmA12 LYS 28 HE2 -0.04 0.01 -0.11 -0.04 2.99 2.81 1sxmA12 LYS 28 HE3 -0.01 0.00 -0.11 -0.04 2.99 2.84 1sxmA12 CYS 29 H 0.02 0.23 0.07 -0.55 8.50 8.27 1sxmA12 CYS 29 HA 0.01 0.29 0.82 -0.75 4.58 4.95 1sxmA12 CYS 29 HB2 0.01 -0.02 -0.33 -0.04 2.97 2.60 1sxmA12 CYS 29 HB3 0.01 -0.04 -0.25 -0.04 2.97 2.65 1sxmA12 MET 30 H 0.01 0.56 0.14 -0.55 8.47 8.64 1sxmA12 MET 30 HA 0.01 0.12 0.77 -0.75 4.52 4.67 1sxmA12 MET 30 HB2 0.02 0.04 0.06 -0.04 2.15 2.23 1sxmA12 MET 30 HB3 0.02 0.01 -0.01 -0.04 2.03 2.01 1sxmA12 MET 30 HG2 0.04 -0.08 -0.31 -0.04 2.63 2.24 1sxmA12 MET 30 HG3 0.04 0.03 -0.08 -0.04 2.56 2.50 1sxmA12 MET 30 HE3 0.03 -0.01 -0.08 -0.04 2.10 1.99 1sxmA12 ASN 31 H 0.01 0.20 0.03 -0.55 8.53 8.22 1sxmA12 ASN 31 HA 0.01 0.04 0.38 -0.75 4.76 4.43 1sxmA12 ASN 31 HB2 0.01 0.04 0.17 -0.04 2.88 3.05 1sxmA12 ASN 31 HB3 0.00 0.04 0.03 -0.04 2.79 2.82 1sxmA12 ASN 31 HD21 0.01 0.08 -0.18 -0.04 7.03 6.90 1sxmA12 ASN 31 HD22 0.01 0.01 -0.10 -0.04 7.74 7.61 1sxmA12 GLY 32 H 0.00 0.27 0.21 -0.55 8.43 8.36 1sxmA12 GLY 32 HA2 0.00 0.12 0.15 -0.51 4.01 3.77 1sxmA12 GLY 32 HA3 0.00 0.05 0.56 -0.51 4.01 4.11 1sxmA12 LYS 33 H 0.00 0.45 0.17 -0.55 8.42 8.49 1sxmA12 LYS 33 HA -0.00 0.22 0.59 -0.75 4.32 4.37 1sxmA12 LYS 33 HB2 0.00 -0.00 0.05 -0.04 1.87 1.88 1sxmA12 LYS 33 HB3 -0.00 0.12 0.12 -0.04 1.79 1.98 1sxmA12 LYS 33 HG2 -0.00 0.01 0.11 -0.04 1.46 1.54 1sxmA12 LYS 33 HG3 0.00 -0.04 -0.22 -0.04 1.46 1.16 1sxmA12 LYS 33 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.62 1sxmA12 LYS 33 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 1sxmA12 LYS 33 HE2 -0.01 0.19 0.12 -0.04 2.99 3.26 1sxmA12 LYS 33 HE3 -0.00 -0.09 0.04 -0.04 2.99 2.90 1sxmA12 CYS 34 H -0.01 0.11 0.22 -0.55 8.50 8.27 1sxmA12 CYS 34 HA -0.01 0.19 0.68 -0.75 4.58 4.69 1sxmA12 CYS 34 HB2 -0.00 0.07 -0.04 -0.04 2.97 2.96 1sxmA12 CYS 34 HB3 -0.01 -0.18 0.08 -0.04 2.97 2.82 1sxmA12 LYS 35 H -0.03 0.54 0.42 -0.55 8.42 8.80 1sxmA12 LYS 35 HA -0.17 -0.02 0.92 -0.75 4.32 4.30 1sxmA12 LYS 35 HB2 0.01 -0.09 0.17 -0.04 1.87 1.92 1sxmA12 LYS 35 HB3 -0.39 0.17 0.07 -0.04 1.79 1.60 1sxmA12 LYS 35 HG2 -0.08 0.03 0.10 -0.04 1.46 1.47 1sxmA12 LYS 35 HG3 -0.00 -0.03 -0.21 -0.04 1.46 1.17 1sxmA12 LYS 35 HD2 0.18 0.07 -0.03 -0.04 1.69 1.87 1sxmA12 LYS 35 HD3 0.07 -0.01 -0.05 -0.04 1.68 1.64 1sxmA12 LYS 35 HE2 0.07 -0.04 -0.11 -0.04 2.99 2.87 1sxmA12 LYS 35 HE3 0.20 -0.04 -0.08 -0.04 2.99 3.03 1sxmA12 CYS 36 H -0.34 0.43 0.10 -0.55 8.50 8.14 1sxmA12 CYS 36 HA -0.16 0.04 0.81 -0.75 4.58 4.51 1sxmA12 CYS 36 HB2 0.02 0.02 0.05 -0.04 2.97 3.02 1sxmA12 CYS 36 HB3 -0.04 0.05 0.02 -0.04 2.97 2.95 1sxmA12 TYR 37 H -0.11 0.17 0.11 -0.55 8.29 7.91 1sxmA12 TYR 37 HA -0.25 0.29 0.76 -0.75 4.56 4.61 1sxmA12 TYR 37 HB2 -0.10 0.02 0.11 -0.04 3.06 3.04 1sxmA12 TYR 37 HB3 -0.10 -0.11 0.12 -0.04 2.98 2.84 1sxmA12 TYR 37 HD2 -0.07 0.06 -0.01 -0.04 7.15 7.09 1sxmA12 TYR 37 HE2 -0.03 -0.05 -0.05 -0.04 6.85 6.68 1sxmA12 ASN 38 H 0.03 0.24 0.03 -0.55 8.53 8.29 1sxmA12 ASN 38 HA -0.09 0.35 0.72 -0.75 4.76 4.98 1sxmA12 ASN 38 HB2 -0.02 -0.03 0.16 -0.04 2.88 2.96 1sxmA12 ASN 38 HB3 0.00 -0.01 0.06 -0.04 2.79 2.80 1sxmA12 ASN 38 HD21 0.08 0.00 0.12 -0.04 7.03 7.20 1sxmA12 ASN 38 HD22 0.32 -0.01 0.06 -0.04 7.74 8.06 1sxmA12 ASN 39 H -0.01 0.16 -0.59 -0.55 8.53 7.54 1sxmA12 ASN 39 HA -0.01 0.21 0.37 -0.75 4.76 4.58 1sxmA12 ASN 39 HB2 0.00 -0.03 -0.15 -0.04 2.88 2.66 1sxmA12 ASN 39 HB3 -0.01 0.05 -0.02 -0.04 2.79 2.77 1sxmA12 ASN 39 HD21 -0.06 -0.00 -0.03 -0.04 7.03 6.90 1sxmA12 ASN 39 HD22 -0.03 0.01 0.05 -0.04 7.74 7.73