============================================================================= 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 -2.628 -7.181 4.043 -99.200 -91.000 TYR 37 0.840 -7.876 -3.018 -1.431 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sxmA21 THR 1 HA -0.13 0.07 0.21 -0.75 4.39 3.79 1sxmA21 THR 1 HB -0.05 -0.02 0.08 -0.04 4.32 4.29 1sxmA21 THR 1 HG23 -0.04 -0.02 -0.07 -0.04 1.22 1.04 1sxmA21 ILE 2 H -0.07 0.39 0.14 -0.55 8.25 8.15 1sxmA21 ILE 2 HA -0.15 -0.05 0.94 -0.75 4.18 4.17 1sxmA21 ILE 2 HB -0.04 -0.02 0.15 -0.04 1.89 1.94 1sxmA21 ILE 2 HG12 -0.11 0.02 -0.04 -0.04 1.49 1.33 1sxmA21 ILE 2 HG13 -0.08 -0.03 -0.29 -0.04 1.21 0.77 1sxmA21 ILE 2 HG23 -0.03 0.02 -0.02 -0.04 0.93 0.87 1sxmA21 ILE 2 HD13 0.02 -0.01 -0.03 -0.04 0.88 0.81 1sxmA21 ILE 3 H -0.06 0.21 0.21 -0.55 8.25 8.07 1sxmA21 ILE 3 HA -0.01 0.17 0.73 -0.75 4.18 4.32 1sxmA21 ILE 3 HB 0.01 -0.10 0.09 -0.04 1.89 1.85 1sxmA21 ILE 3 HG12 -0.03 -0.03 -0.22 -0.04 1.49 1.17 1sxmA21 ILE 3 HG13 -0.01 -0.05 -0.20 -0.04 1.21 0.91 1sxmA21 ILE 3 HG23 0.03 0.02 -0.15 -0.04 0.93 0.79 1sxmA21 ILE 3 HD13 0.02 0.00 -0.14 -0.04 0.88 0.73 1sxmA21 ASN 4 H -0.00 0.18 0.04 -0.55 8.53 8.20 1sxmA21 ASN 4 HA -0.00 0.14 0.82 -0.75 4.76 4.96 1sxmA21 ASN 4 HB2 -0.00 -0.01 0.19 -0.04 2.88 3.02 1sxmA21 ASN 4 HB3 -0.00 0.00 0.11 -0.04 2.79 2.86 1sxmA21 ASN 4 HD21 -0.00 -0.02 -0.02 -0.04 7.03 6.95 1sxmA21 ASN 4 HD22 -0.00 0.04 -0.07 -0.04 7.74 7.67 1sxmA21 VAL 5 H -0.00 0.19 0.05 -0.55 8.24 7.93 1sxmA21 VAL 5 HA 0.00 0.12 0.72 -0.75 4.13 4.22 1sxmA21 VAL 5 HB 0.00 -0.09 0.05 -0.04 2.12 2.04 1sxmA21 VAL 5 HG13 0.00 0.01 -0.10 -0.04 0.97 0.84 1sxmA21 VAL 5 HG23 0.01 -0.01 -0.07 -0.04 0.95 0.84 1sxmA21 LYS 6 H 0.00 0.14 0.11 -0.55 8.42 8.11 1sxmA21 LYS 6 HA 0.00 0.29 0.42 -0.75 4.32 4.27 1sxmA21 LYS 6 HB2 0.00 -0.04 0.11 -0.04 1.87 1.89 1sxmA21 LYS 6 HB3 0.00 0.07 0.07 -0.04 1.79 1.89 1sxmA21 LYS 6 HG2 0.00 -0.07 0.06 -0.04 1.46 1.41 1sxmA21 LYS 6 HG3 0.00 -0.00 0.04 -0.04 1.46 1.46 1sxmA21 LYS 6 HD2 0.00 0.04 0.01 -0.04 1.69 1.70 1sxmA21 LYS 6 HD3 0.00 -0.04 -0.01 -0.04 1.68 1.60 1sxmA21 LYS 6 HE2 0.00 -0.06 0.03 -0.04 2.99 2.92 1sxmA21 LYS 6 HE3 0.00 0.10 0.12 -0.04 2.99 3.17 1sxmA21 CYS 7 H 0.00 0.22 -0.04 -0.55 8.50 8.14 1sxmA21 CYS 7 HA 0.00 0.09 0.65 -0.75 4.58 4.57 1sxmA21 CYS 7 HB2 0.01 -0.02 -0.08 -0.04 2.97 2.84 1sxmA21 CYS 7 HB3 0.00 0.10 -0.56 -0.04 2.97 2.48 1sxmA21 THR 8 H 0.00 -0.02 0.14 -0.55 8.28 7.85 1sxmA21 THR 8 HA 0.00 0.21 0.70 -0.75 4.39 4.55 1sxmA21 THR 8 HB 0.00 -0.10 0.07 -0.04 4.32 4.25 1sxmA21 THR 8 HG23 0.00 0.01 -0.05 -0.04 1.22 1.15 1sxmA21 SER 9 H 0.00 -0.00 0.19 -0.55 8.46 8.11 1sxmA21 SER 9 HA 0.00 0.31 0.77 -0.75 4.49 4.81 1sxmA21 SER 9 HB2 0.00 0.03 0.12 -0.04 3.95 4.07 1sxmA21 SER 9 HB3 0.00 0.11 0.02 -0.04 3.93 4.02 1sxmA21 PRO 10 HA 0.01 0.12 0.52 -0.51 4.44 4.58 1sxmA21 PRO 10 HB2 0.01 0.04 0.05 -0.04 2.28 2.34 1sxmA21 PRO 10 HB3 0.01 0.25 0.18 -0.04 2.02 2.42 1sxmA21 PRO 10 HG2 0.01 0.09 0.11 -0.04 2.03 2.20 1sxmA21 PRO 10 HG3 0.01 0.04 0.09 -0.04 2.03 2.13 1sxmA21 PRO 10 HD2 0.01 0.10 0.25 -0.04 3.68 3.99 1sxmA21 PRO 10 HD3 0.01 0.24 0.18 -0.04 3.65 4.04 1sxmA21 LYS 11 H 0.01 0.18 -0.09 -0.55 8.42 7.96 1sxmA21 LYS 11 HA 0.01 0.15 0.60 -0.75 4.32 4.32 1sxmA21 LYS 11 HB2 0.01 0.00 0.02 -0.04 1.87 1.86 1sxmA21 LYS 11 HB3 0.01 0.07 0.11 -0.04 1.79 1.94 1sxmA21 LYS 11 HG2 0.01 -0.04 0.02 -0.04 1.46 1.41 1sxmA21 LYS 11 HG3 0.01 0.06 0.02 -0.04 1.46 1.51 1sxmA21 LYS 11 HD2 0.01 -0.00 -0.12 -0.04 1.69 1.53 1sxmA21 LYS 11 HD3 0.01 0.05 -0.02 -0.04 1.68 1.68 1sxmA21 LYS 11 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 1sxmA21 LYS 11 HE3 0.01 -0.04 0.04 -0.04 2.99 2.96 1sxmA21 GLN 12 H 0.01 0.19 -0.47 -0.55 8.47 7.65 1sxmA21 GLN 12 HA 0.01 0.19 0.62 -0.75 4.36 4.43 1sxmA21 GLN 12 HB2 0.01 -0.04 0.07 -0.04 2.15 2.14 1sxmA21 GLN 12 HB3 0.01 0.07 0.10 -0.04 2.02 2.16 1sxmA21 GLN 12 HG2 0.00 -0.06 0.10 -0.04 2.40 2.40 1sxmA21 GLN 12 HG3 0.00 0.15 0.04 -0.04 2.39 2.54 1sxmA21 GLN 12 HE21 0.00 -0.07 0.01 -0.04 6.97 6.87 1sxmA21 GLN 12 HE22 0.00 0.03 0.02 -0.04 7.69 7.70 1sxmA21 CYS 13 H 0.01 0.12 -0.44 -0.55 8.50 7.64 1sxmA21 CYS 13 HA 0.01 0.16 0.64 -0.75 4.58 4.64 1sxmA21 CYS 13 HB2 0.01 0.01 -0.17 -0.04 2.97 2.78 1sxmA21 CYS 13 HB3 0.01 0.15 -0.10 -0.04 2.97 2.99 1sxmA21 SER 14 H 0.01 0.03 -0.17 -0.55 8.46 7.79 1sxmA21 SER 14 HA 0.02 0.06 0.50 -0.75 4.49 4.31 1sxmA21 SER 14 HB2 0.01 0.02 0.05 -0.04 3.95 3.99 1sxmA21 SER 14 HB3 0.02 0.04 0.10 -0.04 3.93 4.05 1sxmA21 LYS 15 H 0.01 0.04 -0.71 -0.55 8.42 7.20 1sxmA21 LYS 15 HA 0.01 0.13 0.52 -0.75 4.32 4.23 1sxmA21 LYS 15 HB2 0.01 0.12 -0.12 -0.04 1.87 1.83 1sxmA21 LYS 15 HB3 0.01 0.02 -0.06 -0.04 1.79 1.72 1sxmA21 LYS 15 HG2 0.01 0.07 -0.10 -0.04 1.46 1.40 1sxmA21 LYS 15 HG3 0.01 0.01 -0.00 -0.04 1.46 1.43 1sxmA21 LYS 15 HD2 0.01 -0.00 -0.03 -0.04 1.69 1.63 1sxmA21 LYS 15 HD3 0.01 0.01 -0.06 -0.04 1.68 1.60 1sxmA21 LYS 15 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1sxmA21 LYS 15 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 1sxmA21 PRO 16 HA 0.02 0.14 0.47 -0.51 4.44 4.56 1sxmA21 PRO 16 HB2 0.03 0.03 -0.07 -0.04 2.28 2.23 1sxmA21 PRO 16 HB3 0.01 0.05 0.04 -0.04 2.02 2.09 1sxmA21 PRO 16 HG2 0.02 0.08 0.08 -0.04 2.03 2.17 1sxmA21 PRO 16 HG3 0.01 0.05 0.04 -0.04 2.03 2.09 1sxmA21 PRO 16 HD2 0.01 -0.15 -0.17 -0.04 3.68 3.33 1sxmA21 PRO 16 HD3 0.01 0.20 0.03 -0.04 3.65 3.84 1sxmA21 CYS 17 H 0.04 0.45 -0.11 -0.55 8.50 8.32 1sxmA21 CYS 17 HA 0.16 0.05 0.32 -0.75 4.58 4.35 1sxmA21 CYS 17 HB2 0.03 0.03 0.01 -0.04 2.97 3.00 1sxmA21 CYS 17 HB3 0.02 -0.02 0.01 -0.04 2.97 2.94 1sxmA21 LYS 18 H 0.04 0.23 -0.48 -0.55 8.42 7.65 1sxmA21 LYS 18 HA 0.06 0.19 0.65 -0.75 4.32 4.47 1sxmA21 LYS 18 HB2 0.03 0.25 0.05 -0.04 1.87 2.16 1sxmA21 LYS 18 HB3 0.03 -0.09 -0.02 -0.04 1.79 1.66 1sxmA21 LYS 18 HG2 0.04 0.22 -0.09 -0.04 1.46 1.59 1sxmA21 LYS 18 HG3 0.03 -0.13 -0.03 -0.04 1.46 1.29 1sxmA21 LYS 18 HD2 0.02 0.03 0.03 -0.04 1.69 1.74 1sxmA21 LYS 18 HD3 0.02 -0.06 -0.02 -0.04 1.68 1.58 1sxmA21 LYS 18 HE2 0.02 -0.04 0.03 -0.04 2.99 2.96 1sxmA21 LYS 18 HE3 0.02 0.03 0.04 -0.04 2.99 3.04 1sxmA21 GLU 19 H 0.04 0.15 -0.49 -0.55 8.60 7.75 1sxmA21 GLU 19 HA 0.01 0.09 0.65 -0.75 4.29 4.29 1sxmA21 GLU 19 HB2 0.01 0.08 0.10 -0.04 2.09 2.24 1sxmA21 GLU 19 HB3 0.01 0.09 0.12 -0.04 1.99 2.17 1sxmA21 GLU 19 HG2 -0.00 -0.00 0.00 -0.04 2.34 2.29 1sxmA21 GLU 19 HG3 0.00 -0.03 0.07 -0.04 2.34 2.35 1sxmA21 LEU 20 H 0.06 0.03 -0.27 -0.55 8.37 7.65 1sxmA21 LEU 20 HA -0.08 0.11 0.60 -0.75 4.35 4.22 1sxmA21 LEU 20 HB2 0.19 -0.09 0.18 -0.04 1.64 1.88 1sxmA21 LEU 20 HB3 -0.23 0.01 -0.04 -0.04 1.64 1.35 1sxmA21 LEU 20 HG 0.03 0.19 -0.07 -0.04 1.64 1.75 1sxmA21 LEU 20 HD13 0.11 -0.03 -0.12 -0.04 0.93 0.84 1sxmA21 LEU 20 HD23 -0.05 0.00 -0.05 -0.04 0.89 0.75 1sxmA21 TYR 21 H 0.24 0.39 0.18 -0.55 8.29 8.55 1sxmA21 TYR 21 HA -0.00 0.05 0.45 -0.75 4.56 4.31 1sxmA21 TYR 21 HB2 0.00 0.09 0.14 -0.04 3.06 3.25 1sxmA21 TYR 21 HB3 0.01 0.10 0.10 -0.04 2.98 3.15 1sxmA21 TYR 21 HD2 -0.01 -0.04 0.05 -0.04 7.15 7.10 1sxmA21 TYR 21 HE2 -0.03 -0.06 -0.04 -0.04 6.85 6.68 1sxmA21 GLY 22 H 0.10 0.10 -0.07 -0.55 8.43 8.02 1sxmA21 GLY 22 HA2 0.04 0.26 0.20 -0.51 4.01 4.00 1sxmA21 GLY 22 HA3 0.04 0.07 0.58 -0.51 4.01 4.19 1sxmA21 SER 23 H 0.03 0.17 0.12 -0.55 8.46 8.24 1sxmA21 SER 23 HA 0.03 0.09 0.40 -0.75 4.49 4.25 1sxmA21 SER 23 HB2 0.02 0.01 0.07 -0.04 3.95 4.01 1sxmA21 SER 23 HB3 0.02 0.01 0.15 -0.04 3.93 4.06 1sxmA21 SER 24 H 0.05 0.18 -0.59 -0.55 8.46 7.56 1sxmA21 SER 24 HA 0.03 0.11 0.64 -0.75 4.49 4.52 1sxmA21 SER 24 HB2 0.04 -0.01 -0.00 -0.04 3.95 3.93 1sxmA21 SER 24 HB3 0.06 0.12 0.10 -0.04 3.93 4.17 1sxmA21 ALA 25 H 0.03 0.42 -0.29 -0.55 8.40 8.01 1sxmA21 ALA 25 HA -0.02 0.29 0.69 -0.75 4.34 4.54 1sxmA21 ALA 25 HB3 0.04 0.03 -0.16 -0.04 1.41 1.28 1sxmA21 GLY 26 H -0.02 0.28 -0.37 -0.55 8.43 7.78 1sxmA21 GLY 26 HA2 0.02 0.21 0.68 -0.51 4.01 4.42 1sxmA21 GLY 26 HA3 0.06 -0.04 0.20 -0.51 4.01 3.73 1sxmA21 ALA 27 H 0.02 0.28 -0.10 -0.55 8.40 8.06 1sxmA21 ALA 27 HA 0.01 0.33 0.67 -0.75 4.34 4.60 1sxmA21 ALA 27 HB3 0.01 -0.03 -0.14 -0.04 1.41 1.21 1sxmA21 LYS 28 H 0.05 0.51 0.37 -0.55 8.42 8.80 1sxmA21 LYS 28 HA 0.03 0.09 0.79 -0.75 4.32 4.49 1sxmA21 LYS 28 HB2 0.14 -0.00 0.04 -0.04 1.87 2.00 1sxmA21 LYS 28 HB3 0.06 0.01 -0.06 -0.04 1.79 1.75 1sxmA21 LYS 28 HG2 0.04 0.02 -0.31 -0.04 1.46 1.18 1sxmA21 LYS 28 HG3 0.19 0.13 -0.30 -0.04 1.46 1.44 1sxmA21 LYS 28 HD2 0.07 0.02 -0.08 -0.04 1.69 1.65 1sxmA21 LYS 28 HD3 -0.00 -0.00 -0.08 -0.04 1.68 1.55 1sxmA21 LYS 28 HE2 -0.22 0.00 -0.07 -0.04 2.99 2.67 1sxmA21 LYS 28 HE3 -0.06 -0.00 -0.11 -0.04 2.99 2.77 1sxmA21 CYS 29 H 0.02 0.23 0.08 -0.55 8.50 8.29 1sxmA21 CYS 29 HA 0.01 0.29 0.83 -0.75 4.58 4.96 1sxmA21 CYS 29 HB2 0.01 -0.02 -0.31 -0.04 2.97 2.61 1sxmA21 CYS 29 HB3 0.01 -0.04 -0.24 -0.04 2.97 2.66 1sxmA21 MET 30 H 0.02 0.58 0.17 -0.55 8.47 8.68 1sxmA21 MET 30 HA 0.01 0.12 0.76 -0.75 4.52 4.66 1sxmA21 MET 30 HB2 0.02 0.05 0.07 -0.04 2.15 2.24 1sxmA21 MET 30 HB3 0.02 0.01 -0.01 -0.04 2.03 2.01 1sxmA21 MET 30 HG2 0.03 -0.08 -0.30 -0.04 2.63 2.24 1sxmA21 MET 30 HG3 0.03 0.02 -0.08 -0.04 2.56 2.50 1sxmA21 MET 30 HE3 0.01 -0.00 -0.00 -0.04 2.10 2.06 1sxmA21 ASN 31 H 0.01 0.19 0.04 -0.55 8.53 8.22 1sxmA21 ASN 31 HA 0.00 0.04 0.40 -0.75 4.76 4.44 1sxmA21 ASN 31 HB2 0.00 0.04 0.02 -0.04 2.88 2.90 1sxmA21 ASN 31 HB3 0.01 -0.01 0.00 -0.04 2.79 2.75 1sxmA21 ASN 31 HD21 0.01 -0.06 -0.21 -0.04 7.03 6.72 1sxmA21 ASN 31 HD22 0.01 0.03 -0.09 -0.04 7.74 7.64 1sxmA21 GLY 32 H 0.00 0.30 0.24 -0.55 8.43 8.42 1sxmA21 GLY 32 HA2 0.00 0.08 0.11 -0.51 4.01 3.69 1sxmA21 GLY 32 HA3 0.00 0.06 0.56 -0.51 4.01 4.12 1sxmA21 LYS 33 H 0.01 0.45 0.19 -0.55 8.42 8.51 1sxmA21 LYS 33 HA 0.00 0.23 0.56 -0.75 4.32 4.36 1sxmA21 LYS 33 HB2 0.00 -0.02 0.05 -0.04 1.87 1.86 1sxmA21 LYS 33 HB3 -0.00 0.13 0.12 -0.04 1.79 2.00 1sxmA21 LYS 33 HG2 0.00 -0.03 0.09 -0.04 1.46 1.48 1sxmA21 LYS 33 HG3 0.00 0.02 -0.13 -0.04 1.46 1.31 1sxmA21 LYS 33 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.62 1sxmA21 LYS 33 HD3 -0.00 0.07 0.06 -0.04 1.68 1.78 1sxmA21 LYS 33 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1sxmA21 LYS 33 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.94 1sxmA21 CYS 34 H -0.00 0.10 0.23 -0.55 8.50 8.27 1sxmA21 CYS 34 HA -0.00 0.18 0.65 -0.75 4.58 4.66 1sxmA21 CYS 34 HB2 0.00 0.07 -0.03 -0.04 2.97 2.97 1sxmA21 CYS 34 HB3 -0.01 -0.17 0.09 -0.04 2.97 2.85 1sxmA21 LYS 35 H -0.01 0.54 0.44 -0.55 8.42 8.84 1sxmA21 LYS 35 HA -0.15 0.01 0.95 -0.75 4.32 4.37 1sxmA21 LYS 35 HB2 0.06 -0.09 0.18 -0.04 1.87 1.99 1sxmA21 LYS 35 HB3 -0.26 0.12 0.08 -0.04 1.79 1.69 1sxmA21 LYS 35 HG2 -0.06 0.04 0.08 -0.04 1.46 1.48 1sxmA21 LYS 35 HG3 0.01 -0.01 -0.21 -0.04 1.46 1.21 1sxmA21 LYS 35 HD2 0.20 0.05 -0.03 -0.04 1.69 1.86 1sxmA21 LYS 35 HD3 0.07 -0.00 -0.05 -0.04 1.68 1.66 1sxmA21 LYS 35 HE2 0.08 -0.03 -0.12 -0.04 2.99 2.88 1sxmA21 LYS 35 HE3 0.22 -0.04 -0.07 -0.04 2.99 3.05 1sxmA21 CYS 36 H -0.35 0.48 0.12 -0.55 8.50 8.19 1sxmA21 CYS 36 HA -0.21 0.05 0.82 -0.75 4.58 4.49 1sxmA21 CYS 36 HB2 -0.19 0.02 0.08 -0.04 2.97 2.84 1sxmA21 CYS 36 HB3 -0.37 0.06 0.04 -0.04 2.97 2.66 1sxmA21 TYR 37 H -0.10 0.30 0.11 -0.55 8.29 8.04 1sxmA21 TYR 37 HA -0.25 0.21 0.73 -0.75 4.56 4.50 1sxmA21 TYR 37 HB2 -0.10 0.04 0.12 -0.04 3.06 3.07 1sxmA21 TYR 37 HB3 -0.09 -0.10 0.11 -0.04 2.98 2.86 1sxmA21 TYR 37 HD2 -0.07 0.09 -0.01 -0.04 7.15 7.12 1sxmA21 TYR 37 HE2 -0.04 -0.03 -0.05 -0.04 6.85 6.69 1sxmA21 ASN 38 H 0.08 0.23 0.01 -0.55 8.53 8.31 1sxmA21 ASN 38 HA -0.00 0.32 0.60 -0.75 4.76 4.91 1sxmA21 ASN 38 HB2 0.04 -0.04 0.14 -0.04 2.88 2.98 1sxmA21 ASN 38 HB3 0.05 -0.00 0.02 -0.04 2.79 2.82 1sxmA21 ASN 38 HD21 0.05 -0.07 -0.09 -0.04 7.03 6.88 1sxmA21 ASN 38 HD22 0.25 0.05 -0.08 -0.04 7.74 7.91 1sxmA21 ASN 39 H 0.01 0.18 -0.58 -0.55 8.53 7.60 1sxmA21 ASN 39 HA 0.00 0.21 0.39 -0.75 4.76 4.61 1sxmA21 ASN 39 HB2 0.00 -0.03 -0.15 -0.04 2.88 2.66 1sxmA21 ASN 39 HB3 -0.01 0.05 -0.02 -0.04 2.79 2.78 1sxmA21 ASN 39 HD21 -0.05 -0.00 -0.04 -0.04 7.03 6.90 1sxmA21 ASN 39 HD22 -0.02 0.02 0.04 -0.04 7.74 7.74