============================================================================= 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 -2.303 -7.435 4.418 -99.200 -91.000 TYR 37 0.840 -7.549 -3.179 -2.040 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sxmA28 THR 1 HA -0.00 -0.04 0.10 -0.75 4.39 3.70 1sxmA28 THR 1 HB -0.12 -0.03 0.05 -0.04 4.32 4.19 1sxmA28 THR 1 HG23 -0.33 0.00 0.01 -0.04 1.22 0.86 1sxmA28 ILE 2 H -0.07 0.28 0.15 -0.55 8.25 8.07 1sxmA28 ILE 2 HA -0.10 -0.13 0.94 -0.75 4.18 4.14 1sxmA28 ILE 2 HB -0.05 -0.00 0.18 -0.04 1.89 1.98 1sxmA28 ILE 2 HG12 -0.16 -0.06 0.03 -0.04 1.49 1.26 1sxmA28 ILE 2 HG13 -0.17 0.02 -0.06 -0.04 1.21 0.95 1sxmA28 ILE 2 HG23 -0.02 0.03 0.01 -0.04 0.93 0.91 1sxmA28 ILE 2 HD13 -0.02 -0.01 0.00 -0.04 0.88 0.81 1sxmA28 ILE 3 H -0.02 0.15 0.27 -0.55 8.25 8.09 1sxmA28 ILE 3 HA 0.00 0.15 0.62 -0.75 4.18 4.20 1sxmA28 ILE 3 HB 0.02 -0.10 0.07 -0.04 1.89 1.83 1sxmA28 ILE 3 HG12 0.02 -0.01 -0.12 -0.04 1.49 1.34 1sxmA28 ILE 3 HG13 0.02 -0.04 -0.17 -0.04 1.21 0.98 1sxmA28 ILE 3 HG23 0.04 0.04 -0.20 -0.04 0.93 0.77 1sxmA28 ILE 3 HD13 0.04 0.00 -0.13 -0.04 0.88 0.75 1sxmA28 ASN 4 H 0.01 0.18 0.04 -0.55 8.53 8.21 1sxmA28 ASN 4 HA 0.01 0.13 0.84 -0.75 4.76 4.98 1sxmA28 ASN 4 HB2 0.00 0.06 -0.05 -0.04 2.88 2.85 1sxmA28 ASN 4 HB3 0.00 -0.01 0.19 -0.04 2.79 2.94 1sxmA28 ASN 4 HD21 0.00 -0.01 0.07 -0.04 7.03 7.05 1sxmA28 ASN 4 HD22 0.00 -0.00 0.00 -0.04 7.74 7.70 1sxmA28 VAL 5 H 0.01 0.21 0.07 -0.55 8.24 7.98 1sxmA28 VAL 5 HA 0.01 0.11 0.69 -0.75 4.13 4.18 1sxmA28 VAL 5 HB 0.02 -0.08 0.07 -0.04 2.12 2.08 1sxmA28 VAL 5 HG13 0.01 0.01 -0.09 -0.04 0.97 0.86 1sxmA28 VAL 5 HG23 0.01 -0.00 -0.06 -0.04 0.95 0.86 1sxmA28 LYS 6 H 0.01 0.15 0.11 -0.55 8.42 8.13 1sxmA28 LYS 6 HA 0.01 0.26 0.43 -0.75 4.32 4.26 1sxmA28 LYS 6 HB2 0.01 -0.04 0.11 -0.04 1.87 1.90 1sxmA28 LYS 6 HB3 0.01 0.08 0.08 -0.04 1.79 1.92 1sxmA28 LYS 6 HG2 0.01 -0.07 0.06 -0.04 1.46 1.41 1sxmA28 LYS 6 HG3 0.00 -0.00 0.05 -0.04 1.46 1.47 1sxmA28 LYS 6 HD2 0.01 0.10 0.09 -0.04 1.69 1.84 1sxmA28 LYS 6 HD3 0.01 -0.04 -0.03 -0.04 1.68 1.57 1sxmA28 LYS 6 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.90 1sxmA28 LYS 6 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 1sxmA28 CYS 7 H 0.01 0.17 -0.08 -0.55 8.50 8.05 1sxmA28 CYS 7 HA 0.01 0.16 0.70 -0.75 4.58 4.69 1sxmA28 CYS 7 HB2 0.01 -0.03 -0.02 -0.04 2.97 2.89 1sxmA28 CYS 7 HB3 0.01 0.13 -0.49 -0.04 2.97 2.58 1sxmA28 THR 8 H 0.01 0.09 0.13 -0.55 8.28 7.95 1sxmA28 THR 8 HA 0.01 0.14 0.28 -0.75 4.39 4.06 1sxmA28 THR 8 HB 0.01 0.14 0.02 -0.04 4.32 4.44 1sxmA28 THR 8 HG23 0.01 -0.01 -0.07 -0.04 1.22 1.11 1sxmA28 SER 9 H 0.01 0.23 0.11 -0.55 8.46 8.26 1sxmA28 SER 9 HA 0.01 0.22 0.50 -0.75 4.49 4.46 1sxmA28 SER 9 HB2 0.01 -0.01 0.08 -0.04 3.95 3.99 1sxmA28 SER 9 HB3 0.01 0.26 -0.07 -0.04 3.93 4.08 1sxmA28 PRO 10 HA 0.02 0.10 0.42 -0.51 4.44 4.48 1sxmA28 PRO 10 HB2 0.01 0.06 0.03 -0.04 2.28 2.33 1sxmA28 PRO 10 HB3 0.02 0.26 0.11 -0.04 2.02 2.36 1sxmA28 PRO 10 HG2 0.00 0.11 0.10 -0.04 2.03 2.20 1sxmA28 PRO 10 HG3 0.01 -0.02 0.08 -0.04 2.03 2.05 1sxmA28 PRO 10 HD2 0.01 0.14 0.22 -0.04 3.68 4.01 1sxmA28 PRO 10 HD3 0.01 0.19 0.11 -0.04 3.65 3.92 1sxmA28 LYS 11 H 0.01 0.18 -0.16 -0.55 8.42 7.89 1sxmA28 LYS 11 HA 0.01 0.13 0.60 -0.75 4.32 4.31 1sxmA28 LYS 11 HB2 0.01 0.02 0.00 -0.04 1.87 1.86 1sxmA28 LYS 11 HB3 0.01 0.07 0.09 -0.04 1.79 1.92 1sxmA28 LYS 11 HG2 0.01 -0.05 -0.01 -0.04 1.46 1.37 1sxmA28 LYS 11 HG3 0.01 0.06 0.00 -0.04 1.46 1.49 1sxmA28 LYS 11 HD2 0.01 -0.01 -0.15 -0.04 1.69 1.51 1sxmA28 LYS 11 HD3 0.01 0.05 -0.04 -0.04 1.68 1.65 1sxmA28 LYS 11 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 1sxmA28 LYS 11 HE3 0.01 -0.04 0.02 -0.04 2.99 2.94 1sxmA28 GLN 12 H 0.01 0.26 -0.43 -0.55 8.47 7.76 1sxmA28 GLN 12 HA 0.01 0.20 0.64 -0.75 4.36 4.45 1sxmA28 GLN 12 HB2 0.01 -0.00 -0.00 -0.04 2.15 2.11 1sxmA28 GLN 12 HB3 0.01 -0.02 0.08 -0.04 2.02 2.04 1sxmA28 GLN 12 HG2 0.01 0.13 0.08 -0.04 2.40 2.57 1sxmA28 GLN 12 HG3 0.01 0.03 0.10 -0.04 2.39 2.49 1sxmA28 GLN 12 HE21 0.01 0.07 0.06 -0.04 6.97 7.06 1sxmA28 GLN 12 HE22 0.01 -0.02 -0.05 -0.04 7.69 7.59 1sxmA28 CYS 13 H 0.02 0.08 -0.45 -0.55 8.50 7.61 1sxmA28 CYS 13 HA 0.02 0.16 0.69 -0.75 4.58 4.71 1sxmA28 CYS 13 HB2 0.02 0.01 -0.18 -0.04 2.97 2.78 1sxmA28 CYS 13 HB3 0.03 0.10 -0.08 -0.04 2.97 2.98 1sxmA28 SER 14 H 0.02 0.02 -0.12 -0.55 8.46 7.84 1sxmA28 SER 14 HA 0.04 0.09 0.50 -0.75 4.49 4.36 1sxmA28 SER 14 HB2 0.02 0.00 0.04 -0.04 3.95 3.97 1sxmA28 SER 14 HB3 0.02 0.03 0.07 -0.04 3.93 4.02 1sxmA28 LYS 15 H 0.02 0.02 -0.61 -0.55 8.42 7.30 1sxmA28 LYS 15 HA 0.02 0.15 0.51 -0.75 4.32 4.24 1sxmA28 LYS 15 HB2 0.02 0.05 -0.17 -0.04 1.87 1.73 1sxmA28 LYS 15 HB3 0.01 0.04 -0.08 -0.04 1.79 1.71 1sxmA28 LYS 15 HG2 0.01 0.01 -0.04 -0.04 1.46 1.40 1sxmA28 LYS 15 HG3 0.01 0.05 -0.11 -0.04 1.46 1.38 1sxmA28 LYS 15 HD2 0.01 -0.02 0.02 -0.04 1.69 1.67 1sxmA28 LYS 15 HD3 0.01 -0.00 -0.02 -0.04 1.68 1.63 1sxmA28 LYS 15 HE2 0.01 0.12 0.03 -0.04 2.99 3.11 1sxmA28 LYS 15 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 1sxmA28 PRO 16 HA 0.02 0.15 0.46 -0.51 4.44 4.55 1sxmA28 PRO 16 HB2 0.03 0.04 -0.07 -0.04 2.28 2.24 1sxmA28 PRO 16 HB3 0.02 0.06 0.04 -0.04 2.02 2.09 1sxmA28 PRO 16 HG2 0.03 0.08 0.07 -0.04 2.03 2.17 1sxmA28 PRO 16 HG3 0.02 0.06 0.04 -0.04 2.03 2.12 1sxmA28 PRO 16 HD2 0.02 -0.18 -0.21 -0.04 3.68 3.27 1sxmA28 PRO 16 HD3 0.02 0.21 -0.00 -0.04 3.65 3.83 1sxmA28 CYS 17 H 0.05 0.41 -0.14 -0.55 8.50 8.28 1sxmA28 CYS 17 HA 0.18 0.04 0.42 -0.75 4.58 4.46 1sxmA28 CYS 17 HB2 0.07 0.04 0.06 -0.04 2.97 3.10 1sxmA28 CYS 17 HB3 0.11 0.02 0.15 -0.04 2.97 3.21 1sxmA28 LYS 18 H 0.05 0.22 -0.59 -0.55 8.42 7.54 1sxmA28 LYS 18 HA 0.06 0.04 0.56 -0.75 4.32 4.23 1sxmA28 LYS 18 HB2 0.03 0.26 0.06 -0.04 1.87 2.18 1sxmA28 LYS 18 HB3 0.03 -0.03 0.07 -0.04 1.79 1.82 1sxmA28 LYS 18 HG2 0.05 -0.09 -0.05 -0.04 1.46 1.32 1sxmA28 LYS 18 HG3 0.04 -0.07 -0.09 -0.04 1.46 1.29 1sxmA28 LYS 18 HD2 0.02 0.08 0.02 -0.04 1.69 1.78 1sxmA28 LYS 18 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.64 1sxmA28 LYS 18 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.93 1sxmA28 LYS 18 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 1sxmA28 GLU 19 H 0.02 0.11 -0.52 -0.55 8.60 7.67 1sxmA28 GLU 19 HA -0.00 0.12 0.68 -0.75 4.29 4.33 1sxmA28 GLU 19 HB2 0.00 0.09 0.10 -0.04 2.09 2.24 1sxmA28 GLU 19 HB3 -0.00 0.08 0.12 -0.04 1.99 2.15 1sxmA28 GLU 19 HG2 -0.01 -0.05 0.01 -0.04 2.34 2.25 1sxmA28 GLU 19 HG3 -0.02 -0.01 0.03 -0.04 2.34 2.30 1sxmA28 LEU 20 H 0.01 0.01 -0.29 -0.55 8.37 7.55 1sxmA28 LEU 20 HA -0.17 0.13 0.67 -0.75 4.35 4.22 1sxmA28 LEU 20 HB2 0.05 -0.10 0.19 -0.04 1.64 1.75 1sxmA28 LEU 20 HB3 -0.61 0.00 -0.03 -0.04 1.64 0.96 1sxmA28 LEU 20 HG -0.01 0.21 -0.06 -0.04 1.64 1.73 1sxmA28 LEU 20 HD13 0.07 -0.03 -0.10 -0.04 0.93 0.83 1sxmA28 LEU 20 HD23 -0.10 0.01 -0.06 -0.04 0.89 0.69 1sxmA28 TYR 21 H 0.14 0.39 0.08 -0.55 8.29 8.35 1sxmA28 TYR 21 HA 0.00 0.12 0.50 -0.75 4.56 4.43 1sxmA28 TYR 21 HB2 0.01 0.10 0.25 -0.04 3.06 3.38 1sxmA28 TYR 21 HB3 0.01 -0.03 0.21 -0.04 2.98 3.12 1sxmA28 TYR 21 HD2 -0.01 -0.01 0.04 -0.04 7.15 7.13 1sxmA28 TYR 21 HE2 -0.03 0.00 -0.05 -0.04 6.85 6.73 1sxmA28 GLY 22 H 0.02 0.27 -0.62 -0.55 8.43 7.56 1sxmA28 GLY 22 HA2 0.06 -0.05 0.31 -0.51 4.01 3.82 1sxmA28 GLY 22 HA3 0.03 0.28 0.27 -0.51 4.01 4.08 1sxmA28 SER 23 H 0.06 0.20 0.22 -0.55 8.46 8.39 1sxmA28 SER 23 HA 0.02 0.08 0.45 -0.75 4.49 4.30 1sxmA28 SER 23 HB2 0.04 -0.05 0.00 -0.04 3.95 3.91 1sxmA28 SER 23 HB3 0.03 -0.02 0.01 -0.04 3.93 3.91 1sxmA28 SER 24 H 0.05 0.29 0.06 -0.55 8.46 8.32 1sxmA28 SER 24 HA 0.03 0.15 0.72 -0.75 4.49 4.63 1sxmA28 SER 24 HB2 0.02 0.02 -0.05 -0.04 3.95 3.91 1sxmA28 SER 24 HB3 0.03 0.17 0.19 -0.04 3.93 4.28 1sxmA28 ALA 25 H 0.05 0.09 0.01 -0.55 8.40 8.01 1sxmA28 ALA 25 HA 0.06 0.18 0.81 -0.75 4.34 4.63 1sxmA28 ALA 25 HB3 0.08 0.03 -0.12 -0.04 1.41 1.35 1sxmA28 GLY 26 H 0.03 0.50 0.31 -0.55 8.43 8.73 1sxmA28 GLY 26 HA2 0.04 0.13 0.72 -0.51 4.01 4.38 1sxmA28 GLY 26 HA3 0.08 -0.03 0.25 -0.51 4.01 3.80 1sxmA28 ALA 27 H 0.05 0.25 0.04 -0.55 8.40 8.19 1sxmA28 ALA 27 HA 0.08 0.37 0.87 -0.75 4.34 4.91 1sxmA28 ALA 27 HB3 0.04 -0.02 -0.23 -0.04 1.41 1.16 1sxmA28 LYS 28 H 0.11 0.47 0.26 -0.55 8.42 8.71 1sxmA28 LYS 28 HA 0.03 0.11 0.85 -0.75 4.32 4.57 1sxmA28 LYS 28 HB2 0.15 -0.01 -0.01 -0.04 1.87 1.97 1sxmA28 LYS 28 HB3 0.04 0.02 -0.07 -0.04 1.79 1.75 1sxmA28 LYS 28 HG2 0.10 -0.07 -0.30 -0.04 1.46 1.14 1sxmA28 LYS 28 HG3 -0.04 0.04 -0.12 -0.04 1.46 1.30 1sxmA28 LYS 28 HD2 -0.04 0.01 -0.03 -0.04 1.69 1.58 1sxmA28 LYS 28 HD3 -0.01 0.12 -0.09 -0.04 1.68 1.65 1sxmA28 LYS 28 HE2 -0.14 -0.06 -0.13 -0.04 2.99 2.62 1sxmA28 LYS 28 HE3 -0.23 0.02 -0.08 -0.04 2.99 2.66 1sxmA28 CYS 29 H 0.02 0.23 0.06 -0.55 8.50 8.26 1sxmA28 CYS 29 HA 0.03 0.33 0.84 -0.75 4.58 5.02 1sxmA28 CYS 29 HB2 0.02 0.03 -0.40 -0.04 2.97 2.58 1sxmA28 CYS 29 HB3 0.01 -0.04 -0.19 -0.04 2.97 2.72 1sxmA28 MET 30 H 0.02 0.56 0.14 -0.55 8.47 8.65 1sxmA28 MET 30 HA 0.01 0.12 0.76 -0.75 4.52 4.66 1sxmA28 MET 30 HB2 0.03 0.04 0.06 -0.04 2.15 2.24 1sxmA28 MET 30 HB3 0.02 0.02 -0.01 -0.04 2.03 2.02 1sxmA28 MET 30 HG2 0.04 -0.10 -0.29 -0.04 2.63 2.24 1sxmA28 MET 30 HG3 0.03 0.03 -0.08 -0.04 2.56 2.51 1sxmA28 MET 30 HE3 0.01 0.00 -0.00 -0.04 2.10 2.07 1sxmA28 ASN 31 H 0.01 0.20 0.03 -0.55 8.53 8.22 1sxmA28 ASN 31 HA 0.01 0.04 0.37 -0.75 4.76 4.43 1sxmA28 ASN 31 HB2 0.01 0.04 0.17 -0.04 2.88 3.06 1sxmA28 ASN 31 HB3 0.01 0.04 0.03 -0.04 2.79 2.83 1sxmA28 ASN 31 HD21 0.01 0.08 -0.18 -0.04 7.03 6.90 1sxmA28 ASN 31 HD22 0.01 0.01 -0.10 -0.04 7.74 7.62 1sxmA28 GLY 32 H 0.01 0.28 0.19 -0.55 8.43 8.37 1sxmA28 GLY 32 HA2 0.01 0.08 0.17 -0.51 4.01 3.77 1sxmA28 GLY 32 HA3 0.01 0.07 0.55 -0.51 4.01 4.13 1sxmA28 LYS 33 H 0.01 0.43 0.18 -0.55 8.42 8.49 1sxmA28 LYS 33 HA 0.01 0.22 0.61 -0.75 4.32 4.40 1sxmA28 LYS 33 HB2 0.01 -0.01 0.06 -0.04 1.87 1.89 1sxmA28 LYS 33 HB3 0.01 0.13 0.10 -0.04 1.79 1.99 1sxmA28 LYS 33 HG2 0.01 -0.01 0.11 -0.04 1.46 1.52 1sxmA28 LYS 33 HG3 0.01 0.00 -0.17 -0.04 1.46 1.26 1sxmA28 LYS 33 HD2 0.00 0.08 0.05 -0.04 1.69 1.78 1sxmA28 LYS 33 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 1sxmA28 LYS 33 HE2 0.00 0.00 -0.02 -0.04 2.99 2.94 1sxmA28 LYS 33 HE3 0.01 -0.04 -0.04 -0.04 2.99 2.88 1sxmA28 CYS 34 H 0.01 0.13 0.25 -0.55 8.50 8.34 1sxmA28 CYS 34 HA 0.03 0.18 0.73 -0.75 4.58 4.77 1sxmA28 CYS 34 HB2 0.02 0.07 0.01 -0.04 2.97 3.02 1sxmA28 CYS 34 HB3 0.02 -0.17 0.13 -0.04 2.97 2.90 1sxmA28 LYS 35 H 0.04 0.55 0.44 -0.55 8.42 8.89 1sxmA28 LYS 35 HA -0.05 0.04 0.95 -0.75 4.32 4.50 1sxmA28 LYS 35 HB2 0.17 -0.14 0.08 -0.04 1.87 1.94 1sxmA28 LYS 35 HB3 -0.08 0.12 -0.02 -0.04 1.79 1.77 1sxmA28 LYS 35 HG2 -0.00 0.06 -0.00 -0.04 1.46 1.48 1sxmA28 LYS 35 HG3 0.05 -0.01 -0.16 -0.04 1.46 1.30 1sxmA28 LYS 35 HD2 0.18 0.04 -0.05 -0.04 1.69 1.82 1sxmA28 LYS 35 HD3 0.07 0.02 -0.05 -0.04 1.68 1.68 1sxmA28 LYS 35 HE2 0.09 -0.03 -0.11 -0.04 2.99 2.89 1sxmA28 LYS 35 HE3 0.24 -0.05 -0.10 -0.04 2.99 3.04 1sxmA28 CYS 36 H -0.20 0.44 0.36 -0.55 8.50 8.55 1sxmA28 CYS 36 HA -0.05 0.26 0.97 -0.75 4.58 5.01 1sxmA28 CYS 36 HB2 -0.16 0.17 0.14 -0.04 2.97 3.08 1sxmA28 CYS 36 HB3 -0.18 0.02 0.21 -0.04 2.97 2.98 1sxmA28 TYR 37 H -0.08 0.48 0.32 -0.55 8.29 8.45 1sxmA28 TYR 37 HA -0.19 0.15 0.74 -0.75 4.56 4.51 1sxmA28 TYR 37 HB2 -0.08 -0.13 -0.15 -0.04 3.06 2.66 1sxmA28 TYR 37 HB3 -0.08 0.04 -0.10 -0.04 2.98 2.81 1sxmA28 TYR 37 HD2 -0.06 -0.04 -0.23 -0.04 7.15 6.77 1sxmA28 TYR 37 HE2 -0.03 -0.03 -0.09 -0.04 6.85 6.66 1sxmA28 ASN 38 H 0.01 0.21 0.14 -0.55 8.53 8.34 1sxmA28 ASN 38 HA -0.06 0.18 0.87 -0.75 4.76 4.99 1sxmA28 ASN 38 HB2 -0.03 -0.03 0.18 -0.04 2.88 2.96 1sxmA28 ASN 38 HB3 -0.00 0.05 0.03 -0.04 2.79 2.83 1sxmA28 ASN 38 HD21 0.09 0.03 0.01 -0.04 7.03 7.11 1sxmA28 ASN 38 HD22 0.24 0.00 -0.03 -0.04 7.74 7.91 1sxmA28 ASN 39 H 0.01 0.48 0.16 -0.55 8.53 8.64 1sxmA28 ASN 39 HA 0.01 0.17 0.61 -0.75 4.76 4.79 1sxmA28 ASN 39 HB2 0.01 0.14 -0.03 -0.04 2.88 2.97 1sxmA28 ASN 39 HB3 0.01 -0.01 0.02 -0.04 2.79 2.77 1sxmA28 ASN 39 HD21 0.02 0.10 -0.37 -0.04 7.03 6.74 1sxmA28 ASN 39 HD22 0.00 -0.08 -0.17 -0.04 7.74 7.45