============================================================================= 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 -2.453 -7.702 3.575 -99.200 -91.000 TYR 37 0.840 -7.812 -3.009 -1.306 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sxmA1 THR 1 HA -0.04 -0.07 0.24 -0.75 4.39 3.77 1sxmA1 THR 1 HB -0.06 0.11 0.13 -0.04 4.32 4.46 1sxmA1 THR 1 HG23 0.06 -0.02 0.06 -0.04 1.22 1.28 1sxmA1 ILE 2 H -0.06 0.25 0.17 -0.55 8.25 8.06 1sxmA1 ILE 2 HA -0.16 -0.05 0.96 -0.75 4.18 4.17 1sxmA1 ILE 2 HB -0.03 -0.03 0.12 -0.04 1.89 1.91 1sxmA1 ILE 2 HG12 -0.09 0.01 -0.08 -0.04 1.49 1.29 1sxmA1 ILE 2 HG13 -0.05 0.06 -0.27 -0.04 1.21 0.91 1sxmA1 ILE 2 HG23 -0.03 0.03 -0.00 -0.04 0.93 0.89 1sxmA1 ILE 2 HD13 0.03 -0.02 -0.04 -0.04 0.88 0.81 1sxmA1 ILE 3 H -0.06 0.22 0.26 -0.55 8.25 8.11 1sxmA1 ILE 3 HA -0.01 0.17 0.76 -0.75 4.18 4.34 1sxmA1 ILE 3 HB -0.00 -0.09 0.10 -0.04 1.89 1.86 1sxmA1 ILE 3 HG12 -0.03 -0.04 -0.22 -0.04 1.49 1.16 1sxmA1 ILE 3 HG13 -0.01 -0.04 -0.21 -0.04 1.21 0.90 1sxmA1 ILE 3 HG23 0.01 0.02 -0.16 -0.04 0.93 0.77 1sxmA1 ILE 3 HD13 0.01 0.01 -0.15 -0.04 0.88 0.71 1sxmA1 ASN 4 H -0.01 0.18 0.04 -0.55 8.53 8.19 1sxmA1 ASN 4 HA -0.01 0.13 0.82 -0.75 4.76 4.96 1sxmA1 ASN 4 HB2 -0.00 -0.01 0.18 -0.04 2.88 3.01 1sxmA1 ASN 4 HB3 -0.00 0.00 0.10 -0.04 2.79 2.85 1sxmA1 ASN 4 HD21 -0.00 -0.02 -0.02 -0.04 7.03 6.94 1sxmA1 ASN 4 HD22 -0.00 0.04 -0.08 -0.04 7.74 7.66 1sxmA1 VAL 5 H -0.00 0.21 0.07 -0.55 8.24 7.96 1sxmA1 VAL 5 HA -0.00 0.12 0.70 -0.75 4.13 4.19 1sxmA1 VAL 5 HB 0.00 -0.09 0.04 -0.04 2.12 2.02 1sxmA1 VAL 5 HG13 0.00 0.01 -0.11 -0.04 0.97 0.83 1sxmA1 VAL 5 HG23 0.00 -0.00 -0.07 -0.04 0.95 0.84 1sxmA1 LYS 6 H 0.00 0.14 0.11 -0.55 8.42 8.12 1sxmA1 LYS 6 HA 0.00 0.28 0.44 -0.75 4.32 4.29 1sxmA1 LYS 6 HB2 0.00 -0.04 0.09 -0.04 1.87 1.88 1sxmA1 LYS 6 HB3 0.00 0.07 0.06 -0.04 1.79 1.89 1sxmA1 LYS 6 HG2 0.00 -0.06 0.06 -0.04 1.46 1.42 1sxmA1 LYS 6 HG3 0.00 -0.00 0.04 -0.04 1.46 1.46 1sxmA1 LYS 6 HD2 0.00 0.12 0.10 -0.04 1.69 1.87 1sxmA1 LYS 6 HD3 0.00 -0.04 -0.02 -0.04 1.68 1.58 1sxmA1 LYS 6 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1sxmA1 LYS 6 HE3 0.00 0.00 0.00 -0.04 2.99 2.95 1sxmA1 CYS 7 H 0.00 0.22 -0.06 -0.55 8.50 8.12 1sxmA1 CYS 7 HA 0.00 0.15 0.68 -0.75 4.58 4.65 1sxmA1 CYS 7 HB2 0.01 -0.04 0.00 -0.04 2.97 2.90 1sxmA1 CYS 7 HB3 0.00 0.12 -0.53 -0.04 2.97 2.53 1sxmA1 THR 8 H 0.00 0.08 0.14 -0.55 8.28 7.95 1sxmA1 THR 8 HA 0.00 0.16 0.35 -0.75 4.39 4.15 1sxmA1 THR 8 HB 0.00 0.12 -0.04 -0.04 4.32 4.36 1sxmA1 THR 8 HG23 0.00 -0.01 -0.08 -0.04 1.22 1.09 1sxmA1 SER 9 H 0.01 0.23 0.12 -0.55 8.46 8.27 1sxmA1 SER 9 HA 0.01 0.22 0.53 -0.75 4.49 4.49 1sxmA1 SER 9 HB2 0.01 -0.01 0.09 -0.04 3.95 3.99 1sxmA1 SER 9 HB3 0.00 0.26 -0.07 -0.04 3.93 4.08 1sxmA1 PRO 10 HA 0.01 0.10 0.47 -0.51 4.44 4.51 1sxmA1 PRO 10 HB2 0.01 0.05 0.04 -0.04 2.28 2.34 1sxmA1 PRO 10 HB3 0.01 0.28 0.16 -0.04 2.02 2.43 1sxmA1 PRO 10 HG2 0.01 0.11 0.10 -0.04 2.03 2.20 1sxmA1 PRO 10 HG3 0.01 -0.00 0.09 -0.04 2.03 2.09 1sxmA1 PRO 10 HD2 0.01 0.13 0.23 -0.04 3.68 4.01 1sxmA1 PRO 10 HD3 0.01 0.19 0.13 -0.04 3.65 3.94 1sxmA1 LYS 11 H 0.01 0.17 -0.14 -0.55 8.42 7.90 1sxmA1 LYS 11 HA 0.01 0.14 0.55 -0.75 4.32 4.27 1sxmA1 LYS 11 HB2 0.01 0.02 -0.01 -0.04 1.87 1.84 1sxmA1 LYS 11 HB3 0.01 0.08 0.07 -0.04 1.79 1.90 1sxmA1 LYS 11 HG2 0.01 -0.06 0.02 -0.04 1.46 1.39 1sxmA1 LYS 11 HG3 0.01 0.06 0.01 -0.04 1.46 1.50 1sxmA1 LYS 11 HD2 0.01 0.04 0.01 -0.04 1.69 1.71 1sxmA1 LYS 11 HD3 0.01 -0.01 -0.10 -0.04 1.68 1.54 1sxmA1 LYS 11 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.92 1sxmA1 LYS 11 HE3 0.01 0.02 -0.00 -0.04 2.99 2.97 1sxmA1 GLN 12 H 0.01 0.20 -0.38 -0.55 8.47 7.75 1sxmA1 GLN 12 HA 0.01 0.18 0.60 -0.75 4.36 4.40 1sxmA1 GLN 12 HB2 0.00 -0.00 0.01 -0.04 2.15 2.13 1sxmA1 GLN 12 HB3 0.01 -0.00 0.08 -0.04 2.02 2.06 1sxmA1 GLN 12 HG2 0.00 -0.05 0.07 -0.04 2.40 2.38 1sxmA1 GLN 12 HG3 0.00 0.15 0.05 -0.04 2.39 2.54 1sxmA1 GLN 12 HE21 0.00 -0.05 -0.02 -0.04 6.97 6.86 1sxmA1 GLN 12 HE22 0.00 0.03 -0.00 -0.04 7.69 7.68 1sxmA1 CYS 13 H 0.01 0.11 -0.47 -0.55 8.50 7.59 1sxmA1 CYS 13 HA 0.01 0.16 0.63 -0.75 4.58 4.62 1sxmA1 CYS 13 HB2 0.01 0.00 -0.16 -0.04 2.97 2.78 1sxmA1 CYS 13 HB3 0.01 0.12 -0.10 -0.04 2.97 2.96 1sxmA1 SER 14 H 0.01 0.07 -0.23 -0.55 8.46 7.77 1sxmA1 SER 14 HA 0.02 0.03 0.48 -0.75 4.49 4.27 1sxmA1 SER 14 HB2 0.01 0.04 0.05 -0.04 3.95 4.02 1sxmA1 SER 14 HB3 0.02 0.03 0.09 -0.04 3.93 4.03 1sxmA1 LYS 15 H 0.01 0.05 -0.69 -0.55 8.42 7.24 1sxmA1 LYS 15 HA 0.01 0.14 0.49 -0.75 4.32 4.20 1sxmA1 LYS 15 HB2 0.01 0.11 -0.11 -0.04 1.87 1.85 1sxmA1 LYS 15 HB3 0.01 0.02 -0.06 -0.04 1.79 1.71 1sxmA1 LYS 15 HG2 0.01 0.01 -0.03 -0.04 1.46 1.40 1sxmA1 LYS 15 HG3 0.01 0.06 -0.08 -0.04 1.46 1.40 1sxmA1 LYS 15 HD2 0.01 0.01 0.05 -0.04 1.69 1.71 1sxmA1 LYS 15 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 1sxmA1 LYS 15 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.92 1sxmA1 LYS 15 HE3 0.01 0.09 0.01 -0.04 2.99 3.05 1sxmA1 PRO 16 HA 0.01 0.14 0.44 -0.51 4.44 4.52 1sxmA1 PRO 16 HB2 0.02 0.03 -0.08 -0.04 2.28 2.20 1sxmA1 PRO 16 HB3 0.01 0.06 0.04 -0.04 2.02 2.08 1sxmA1 PRO 16 HG2 0.02 0.06 0.05 -0.04 2.03 2.12 1sxmA1 PRO 16 HG3 0.01 0.05 0.03 -0.04 2.03 2.08 1sxmA1 PRO 16 HD2 0.01 -0.14 -0.19 -0.04 3.68 3.32 1sxmA1 PRO 16 HD3 0.01 0.21 0.03 -0.04 3.65 3.86 1sxmA1 CYS 17 H 0.04 0.42 -0.16 -0.55 8.50 8.24 1sxmA1 CYS 17 HA 0.16 0.08 0.31 -0.75 4.58 4.37 1sxmA1 CYS 17 HB2 0.04 0.03 -0.05 -0.04 2.97 2.95 1sxmA1 CYS 17 HB3 0.05 -0.05 -0.06 -0.04 2.97 2.87 1sxmA1 LYS 18 H 0.05 0.27 -0.50 -0.55 8.42 7.68 1sxmA1 LYS 18 HA 0.07 -0.05 0.47 -0.75 4.32 4.06 1sxmA1 LYS 18 HB2 0.03 0.27 0.08 -0.04 1.87 2.20 1sxmA1 LYS 18 HB3 0.03 0.17 0.11 -0.04 1.79 2.05 1sxmA1 LYS 18 HG2 0.05 -0.12 -0.26 -0.04 1.46 1.08 1sxmA1 LYS 18 HG3 0.04 -0.13 -0.12 -0.04 1.46 1.21 1sxmA1 LYS 18 HD2 0.02 0.05 0.04 -0.04 1.69 1.76 1sxmA1 LYS 18 HD3 0.02 0.03 0.05 -0.04 1.68 1.74 1sxmA1 LYS 18 HE2 0.02 -0.02 0.03 -0.04 2.99 2.97 1sxmA1 LYS 18 HE3 0.02 0.00 -0.03 -0.04 2.99 2.94 1sxmA1 GLU 19 H 0.03 0.11 -0.53 -0.55 8.60 7.67 1sxmA1 GLU 19 HA 0.01 0.12 0.67 -0.75 4.29 4.33 1sxmA1 GLU 19 HB2 0.01 0.10 0.10 -0.04 2.09 2.26 1sxmA1 GLU 19 HB3 0.01 0.09 0.11 -0.04 1.99 2.15 1sxmA1 GLU 19 HG2 -0.01 -0.01 0.03 -0.04 2.34 2.31 1sxmA1 GLU 19 HG3 -0.00 -0.02 0.08 -0.04 2.34 2.36 1sxmA1 LEU 20 H 0.04 -0.00 -0.36 -0.55 8.37 7.50 1sxmA1 LEU 20 HA -0.11 0.12 0.62 -0.75 4.35 4.22 1sxmA1 LEU 20 HB2 0.15 -0.05 0.18 -0.04 1.64 1.88 1sxmA1 LEU 20 HB3 -0.36 0.01 -0.05 -0.04 1.64 1.20 1sxmA1 LEU 20 HG 0.01 0.22 -0.06 -0.04 1.64 1.77 1sxmA1 LEU 20 HD13 0.08 -0.03 -0.11 -0.04 0.93 0.83 1sxmA1 LEU 20 HD23 -0.07 0.00 -0.05 -0.04 0.89 0.73 1sxmA1 TYR 21 H 0.20 0.57 0.12 -0.55 8.29 8.63 1sxmA1 TYR 21 HA 0.00 0.11 0.44 -0.75 4.56 4.35 1sxmA1 TYR 21 HB2 0.01 0.03 0.02 -0.04 3.06 3.08 1sxmA1 TYR 21 HB3 0.01 0.13 0.13 -0.04 2.98 3.21 1sxmA1 TYR 21 HD2 -0.00 -0.03 0.06 -0.04 7.15 7.14 1sxmA1 TYR 21 HE2 -0.02 -0.06 -0.05 -0.04 6.85 6.68 1sxmA1 GLY 22 H 0.07 0.11 -0.38 -0.55 8.43 7.68 1sxmA1 GLY 22 HA2 0.03 0.19 0.20 -0.51 4.01 3.92 1sxmA1 GLY 22 HA3 0.04 0.07 0.44 -0.51 4.01 4.04 1sxmA1 SER 23 H 0.06 -0.11 0.16 -0.55 8.46 8.03 1sxmA1 SER 23 HA 0.03 0.12 0.57 -0.75 4.49 4.46 1sxmA1 SER 23 HB2 0.02 0.09 -0.16 -0.04 3.95 3.86 1sxmA1 SER 23 HB3 0.02 -0.00 -0.03 -0.04 3.93 3.88 1sxmA1 SER 24 H 0.07 -0.01 0.02 -0.55 8.46 7.99 1sxmA1 SER 24 HA 0.03 0.14 0.75 -0.75 4.49 4.66 1sxmA1 SER 24 HB2 0.04 0.01 0.10 -0.04 3.95 4.06 1sxmA1 SER 24 HB3 0.07 0.13 0.27 -0.04 3.93 4.36 1sxmA1 ALA 25 H 0.02 0.39 -0.31 -0.55 8.40 7.96 1sxmA1 ALA 25 HA -0.08 0.33 0.63 -0.75 4.34 4.47 1sxmA1 ALA 25 HB3 0.05 0.02 -0.34 -0.04 1.41 1.10 1sxmA1 GLY 26 H -0.06 0.25 -0.62 -0.55 8.43 7.45 1sxmA1 GLY 26 HA2 0.02 0.15 0.58 -0.51 4.01 4.24 1sxmA1 GLY 26 HA3 0.05 0.07 0.14 -0.51 4.01 3.76 1sxmA1 ALA 27 H 0.02 0.27 -0.14 -0.55 8.40 8.01 1sxmA1 ALA 27 HA 0.01 0.32 0.62 -0.75 4.34 4.54 1sxmA1 ALA 27 HB3 0.01 -0.03 -0.17 -0.04 1.41 1.18 1sxmA1 LYS 28 H 0.04 0.52 0.37 -0.55 8.42 8.80 1sxmA1 LYS 28 HA 0.04 0.09 0.80 -0.75 4.32 4.49 1sxmA1 LYS 28 HB2 0.14 0.00 0.03 -0.04 1.87 2.00 1sxmA1 LYS 28 HB3 0.07 0.00 -0.06 -0.04 1.79 1.76 1sxmA1 LYS 28 HG2 0.06 0.02 -0.32 -0.04 1.46 1.18 1sxmA1 LYS 28 HG3 0.20 0.14 -0.30 -0.04 1.46 1.46 1sxmA1 LYS 28 HD2 0.13 0.02 -0.08 -0.04 1.69 1.72 1sxmA1 LYS 28 HD3 0.03 -0.01 -0.08 -0.04 1.68 1.57 1sxmA1 LYS 28 HE2 -0.16 0.00 -0.05 -0.04 2.99 2.73 1sxmA1 LYS 28 HE3 -0.04 -0.01 -0.10 -0.04 2.99 2.80 1sxmA1 CYS 29 H 0.02 0.23 0.08 -0.55 8.50 8.29 1sxmA1 CYS 29 HA 0.01 0.30 0.85 -0.75 4.58 4.99 1sxmA1 CYS 29 HB2 0.01 0.02 -0.34 -0.04 2.97 2.62 1sxmA1 CYS 29 HB3 0.01 -0.05 -0.20 -0.04 2.97 2.69 1sxmA1 MET 30 H 0.02 0.59 0.17 -0.55 8.47 8.70 1sxmA1 MET 30 HA 0.01 0.12 0.76 -0.75 4.52 4.66 1sxmA1 MET 30 HB2 0.02 0.05 0.06 -0.04 2.15 2.24 1sxmA1 MET 30 HB3 0.02 0.02 -0.01 -0.04 2.03 2.01 1sxmA1 MET 30 HG2 0.04 -0.08 -0.31 -0.04 2.63 2.24 1sxmA1 MET 30 HG3 0.03 0.03 -0.08 -0.04 2.56 2.51 1sxmA1 MET 30 HE3 0.01 -0.00 -0.00 -0.04 2.10 2.07 1sxmA1 ASN 31 H 0.01 0.19 0.03 -0.55 8.53 8.21 1sxmA1 ASN 31 HA 0.01 0.04 0.37 -0.75 4.76 4.43 1sxmA1 ASN 31 HB2 0.01 0.05 0.16 -0.04 2.88 3.05 1sxmA1 ASN 31 HB3 0.00 0.04 0.03 -0.04 2.79 2.82 1sxmA1 ASN 31 HD21 0.00 0.02 0.03 -0.04 7.03 7.04 1sxmA1 ASN 31 HD22 0.01 0.01 -0.02 -0.04 7.74 7.70 1sxmA1 GLY 32 H 0.00 0.29 0.22 -0.55 8.43 8.39 1sxmA1 GLY 32 HA2 0.00 0.08 0.17 -0.51 4.01 3.76 1sxmA1 GLY 32 HA3 0.00 0.06 0.55 -0.51 4.01 4.12 1sxmA1 LYS 33 H 0.01 0.43 0.17 -0.55 8.42 8.47 1sxmA1 LYS 33 HA 0.00 0.24 0.60 -0.75 4.32 4.41 1sxmA1 LYS 33 HB2 0.00 -0.02 0.05 -0.04 1.87 1.86 1sxmA1 LYS 33 HB3 -0.00 0.13 0.11 -0.04 1.79 1.99 1sxmA1 LYS 33 HG2 -0.00 -0.04 0.08 -0.04 1.46 1.46 1sxmA1 LYS 33 HG3 0.00 0.04 -0.10 -0.04 1.46 1.36 1sxmA1 LYS 33 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.61 1sxmA1 LYS 33 HD3 -0.00 0.08 0.06 -0.04 1.68 1.78 1sxmA1 LYS 33 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 1sxmA1 LYS 33 HE3 -0.00 0.00 -0.00 -0.04 2.99 2.95 1sxmA1 CYS 34 H -0.01 0.13 0.25 -0.55 8.50 8.32 1sxmA1 CYS 34 HA -0.00 0.17 0.67 -0.75 4.58 4.67 1sxmA1 CYS 34 HB2 -0.00 0.06 -0.04 -0.04 2.97 2.94 1sxmA1 CYS 34 HB3 -0.01 -0.16 0.09 -0.04 2.97 2.86 1sxmA1 LYS 35 H -0.02 0.55 0.44 -0.55 8.42 8.83 1sxmA1 LYS 35 HA -0.15 -0.01 0.95 -0.75 4.32 4.36 1sxmA1 LYS 35 HB2 0.04 -0.08 0.18 -0.04 1.87 1.96 1sxmA1 LYS 35 HB3 -0.32 0.14 0.06 -0.04 1.79 1.63 1sxmA1 LYS 35 HG2 -0.06 0.04 0.06 -0.04 1.46 1.46 1sxmA1 LYS 35 HG3 0.01 -0.03 -0.21 -0.04 1.46 1.19 1sxmA1 LYS 35 HD2 0.21 0.07 -0.04 -0.04 1.69 1.89 1sxmA1 LYS 35 HD3 0.07 -0.00 -0.06 -0.04 1.68 1.65 1sxmA1 LYS 35 HE2 0.08 -0.05 -0.12 -0.04 2.99 2.86 1sxmA1 LYS 35 HE3 0.21 -0.04 -0.08 -0.04 2.99 3.04 1sxmA1 CYS 36 H -0.33 0.41 0.16 -0.55 8.50 8.19 1sxmA1 CYS 36 HA -0.17 0.03 0.79 -0.75 4.58 4.48 1sxmA1 CYS 36 HB2 0.03 0.02 0.06 -0.04 2.97 3.04 1sxmA1 CYS 36 HB3 -0.06 0.05 0.01 -0.04 2.97 2.93 1sxmA1 TYR 37 H -0.12 0.26 0.04 -0.55 8.29 7.92 1sxmA1 TYR 37 HA -0.26 0.21 0.76 -0.75 4.56 4.52 1sxmA1 TYR 37 HB2 -0.11 0.06 0.19 -0.04 3.06 3.16 1sxmA1 TYR 37 HB3 -0.11 -0.09 0.26 -0.04 2.98 3.00 1sxmA1 TYR 37 HD2 -0.07 0.08 0.01 -0.04 7.15 7.13 1sxmA1 TYR 37 HE2 -0.03 -0.03 -0.04 -0.04 6.85 6.71 1sxmA1 ASN 38 H 0.04 0.30 0.23 -0.55 8.53 8.55 1sxmA1 ASN 38 HA -0.09 0.31 0.58 -0.75 4.76 4.81 1sxmA1 ASN 38 HB2 -0.00 -0.05 0.01 -0.04 2.88 2.80 1sxmA1 ASN 38 HB3 0.01 0.07 0.02 -0.04 2.79 2.84 1sxmA1 ASN 38 HD21 0.09 0.05 0.17 -0.04 7.03 7.30 1sxmA1 ASN 38 HD22 0.31 -0.02 0.07 -0.04 7.74 8.06 1sxmA1 ASN 39 H -0.00 0.20 -0.27 -0.55 8.53 7.91 1sxmA1 ASN 39 HA -0.01 0.18 0.45 -0.75 4.76 4.62 1sxmA1 ASN 39 HB2 0.01 -0.01 0.06 -0.04 2.88 2.90 1sxmA1 ASN 39 HB3 0.00 0.05 0.03 -0.04 2.79 2.83 1sxmA1 ASN 39 HD21 0.01 0.10 0.15 -0.04 7.03 7.26 1sxmA1 ASN 39 HD22 0.01 0.13 0.02 -0.04 7.74 7.86