============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 5 0.840 -5.143 7.225 1.035 -99.200 -91.000 HIS 7 0.900 1.119 11.357 6.211 -99.200 -91.000 PHE 12 1.000 1.762 -0.708 5.935 -99.200 -91.000 TRP 16 1.040 1.056 -2.762 -1.395 -99.200 -91.000 TRP6 16 1.020 0.428 -4.092 -3.275 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dumA6 GLY 1 HA2 0.16 -0.14 0.21 -0.51 4.01 3.73 1dumA6 GLY 1 HA3 0.08 0.05 0.12 -0.51 4.01 3.75 1dumA6 ILE 2 H 0.34 0.07 0.11 -0.55 8.25 8.22 1dumA6 ILE 2 HA 0.20 -0.11 0.37 -0.75 4.18 3.88 1dumA6 ILE 2 HB 0.07 0.33 -0.05 -0.04 1.89 2.19 1dumA6 ILE 2 HG12 0.04 -0.02 0.03 -0.04 1.49 1.50 1dumA6 ILE 2 HG13 0.07 -0.10 -0.10 -0.04 1.21 1.04 1dumA6 ILE 2 HG23 0.05 -0.01 0.13 -0.04 0.93 1.05 1dumA6 ILE 2 HD13 0.03 0.03 -0.06 -0.04 0.88 0.84 1dumA6 GLY 3 H -0.02 -0.09 -0.14 -0.55 8.43 7.63 1dumA6 GLY 3 HA2 0.15 0.18 0.57 -0.51 4.01 4.40 1dumA6 GLY 3 HA3 0.09 0.18 0.22 -0.51 4.01 3.99 1dumA6 LYS 4 H -0.25 -0.20 0.14 -0.55 8.42 7.56 1dumA6 LYS 4 HA -0.11 0.30 0.71 -0.75 4.32 4.47 1dumA6 LYS 4 HB2 -0.57 0.00 -0.03 -0.04 1.87 1.23 1dumA6 LYS 4 HB3 -0.19 0.15 0.04 -0.04 1.79 1.75 1dumA6 LYS 4 HG2 -0.16 0.16 -0.61 -0.04 1.46 0.81 1dumA6 LYS 4 HG3 -0.54 -0.22 -0.01 -0.04 1.46 0.65 1dumA6 LYS 4 HD2 -0.21 0.03 -0.03 -0.04 1.69 1.43 1dumA6 LYS 4 HD3 -0.26 0.00 -0.04 -0.04 1.68 1.35 1dumA6 LYS 4 HE2 -0.08 0.02 -0.06 -0.04 2.99 2.84 1dumA6 LYS 4 HE3 -0.06 0.07 -0.10 -0.04 2.99 2.85 1dumA6 TYR 5 H -0.64 0.06 0.22 -0.55 8.29 7.38 1dumA6 TYR 5 HA -0.05 0.07 0.55 -0.75 4.56 4.38 1dumA6 TYR 5 HB2 -0.08 0.07 0.06 -0.04 3.06 3.07 1dumA6 TYR 5 HB3 -0.03 0.10 0.16 -0.04 2.98 3.17 1dumA6 TYR 5 HD2 -0.03 -0.01 0.12 -0.04 7.15 7.18 1dumA6 TYR 5 HE2 -0.01 -0.02 0.08 -0.04 6.85 6.85 1dumA6 LEU 6 H -0.32 -0.03 -0.45 -0.55 8.37 7.02 1dumA6 LEU 6 HA -0.10 0.22 0.83 -0.75 4.35 4.54 1dumA6 LEU 6 HB2 -0.62 0.01 -0.11 -0.04 1.64 0.88 1dumA6 LEU 6 HB3 -0.16 0.10 0.08 -0.04 1.64 1.62 1dumA6 LEU 6 HG -0.04 0.10 -0.04 -0.04 1.64 1.62 1dumA6 LEU 6 HD13 -0.01 0.04 -0.02 -0.04 0.93 0.90 1dumA6 LEU 6 HD23 0.02 -0.03 -0.29 -0.04 0.89 0.55 1dumA6 HIS 7 H -0.27 0.12 -0.44 -0.55 8.41 7.27 1dumA6 HIS 7 HA -0.05 0.24 0.74 -0.75 4.63 4.81 1dumA6 HIS 7 HB2 -0.05 0.06 -0.07 -0.04 3.26 3.16 1dumA6 HIS 7 HB3 -0.04 0.05 0.11 -0.04 3.20 3.28 1dumA6 HIS 7 HD2 -0.03 0.33 -0.21 -0.04 6.97 7.01 1dumA6 HIS 7 HE1 0.00 0.04 -0.10 -0.04 7.75 7.65 1dumA6 SER 8 H -0.11 -0.10 0.00 -0.55 8.46 7.70 1dumA6 SER 8 HA -0.26 0.13 0.52 -0.75 4.49 4.12 1dumA6 SER 8 HB2 -0.03 0.06 -0.31 -0.04 3.95 3.62 1dumA6 SER 8 HB3 -0.05 -0.04 -0.03 -0.04 3.93 3.77 1dumA6 ALA 9 H -0.10 0.33 0.26 -0.55 8.40 8.34 1dumA6 ALA 9 HA 0.06 0.10 0.46 -0.75 4.34 4.21 1dumA6 ALA 9 HB3 0.12 0.08 0.24 -0.04 1.41 1.81 1dumA6 LYS 10 H -0.02 0.35 0.07 -0.55 8.42 8.27 1dumA6 LYS 10 HA 0.03 0.06 0.32 -0.75 4.32 3.97 1dumA6 LYS 10 HB2 -0.05 -0.08 -0.07 -0.04 1.87 1.62 1dumA6 LYS 10 HB3 -0.02 0.07 -0.05 -0.04 1.79 1.75 1dumA6 LYS 10 HG2 0.01 0.02 0.08 -0.04 1.46 1.53 1dumA6 LYS 10 HG3 -0.00 0.20 0.25 -0.04 1.46 1.87 1dumA6 LYS 10 HD2 -0.01 -0.00 0.08 -0.04 1.69 1.71 1dumA6 LYS 10 HD3 -0.02 -0.00 -0.06 -0.04 1.68 1.56 1dumA6 LYS 10 HE2 -0.00 0.02 -0.05 -0.04 2.99 2.92 1dumA6 LYS 10 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.90 1dumA6 LYS 11 H -0.20 0.03 -0.55 -0.55 8.42 7.15 1dumA6 LYS 11 HA -0.08 0.05 0.31 -0.75 4.32 3.84 1dumA6 LYS 11 HB2 -0.80 0.15 0.10 -0.04 1.87 1.29 1dumA6 LYS 11 HB3 -0.23 0.02 0.02 -0.04 1.79 1.55 1dumA6 LYS 11 HG2 -0.10 -0.03 -0.04 -0.04 1.46 1.25 1dumA6 LYS 11 HG3 -0.19 0.02 -0.10 -0.04 1.46 1.14 1dumA6 LYS 11 HD2 -0.04 0.00 -0.01 -0.04 1.69 1.61 1dumA6 LYS 11 HD3 -0.03 0.00 -0.02 -0.04 1.68 1.59 1dumA6 LYS 11 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.94 1dumA6 LYS 11 HE3 -0.05 0.01 -0.04 -0.04 2.99 2.87 1dumA6 PHE 12 H -0.85 0.41 0.07 -0.55 8.34 7.41 1dumA6 PHE 12 HA 0.14 -0.02 0.57 -0.75 4.62 4.55 1dumA6 PHE 12 HB2 0.29 0.06 0.11 -0.04 3.15 3.57 1dumA6 PHE 12 HB3 0.28 -0.06 0.14 -0.04 3.06 3.39 1dumA6 PHE 12 HD2 0.07 -0.06 -0.01 -0.04 7.28 7.25 1dumA6 PHE 12 HE2 0.03 -0.02 -0.01 -0.04 7.38 7.34 1dumA6 PHE 12 HZ 0.03 0.00 0.04 -0.04 7.32 7.35 1dumA6 GLY 13 H 0.21 1.11 -0.19 -0.55 8.43 9.01 1dumA6 GLY 13 HA2 0.57 -0.07 0.29 -0.51 4.01 4.28 1dumA6 GLY 13 HA3 0.18 -0.01 0.21 -0.51 4.01 3.88 1dumA6 LYS 14 H 0.01 0.52 -0.56 -0.55 8.42 7.84 1dumA6 LYS 14 HA -0.18 0.11 0.82 -0.75 4.32 4.31 1dumA6 LYS 14 HB2 -0.03 0.14 0.12 -0.04 1.87 2.07 1dumA6 LYS 14 HB3 -0.05 -0.03 0.01 -0.04 1.79 1.68 1dumA6 LYS 14 HG2 -0.05 -0.04 -0.14 -0.04 1.46 1.20 1dumA6 LYS 14 HG3 -0.03 -0.02 -0.02 -0.04 1.46 1.34 1dumA6 LYS 14 HD2 -0.10 0.00 0.12 -0.04 1.69 1.67 1dumA6 LYS 14 HD3 -0.07 -0.01 -0.00 -0.04 1.68 1.56 1dumA6 LYS 14 HE2 -0.04 0.00 -0.00 -0.04 2.99 2.91 1dumA6 LYS 14 HE3 -0.05 0.00 0.02 -0.04 2.99 2.92 1dumA6 ALA 15 H 0.05 0.24 0.15 -0.55 8.40 8.30 1dumA6 ALA 15 HA -0.02 0.15 0.71 -0.75 4.34 4.43 1dumA6 ALA 15 HB3 0.14 0.02 0.08 -0.04 1.41 1.61 1dumA6 TRP 16 H 0.26 0.56 0.34 -0.55 7.97 8.58 1dumA6 TRP 16 HA 0.03 0.05 0.43 -0.75 4.62 4.37 1dumA6 TRP 16 HB2 0.04 -0.01 0.06 -0.04 3.23 3.28 1dumA6 TRP 16 HB3 0.15 -0.07 0.10 -0.04 3.23 3.37 1dumA6 TRP 16 HD1 0.16 -0.15 -0.91 -0.04 7.22 6.28 1dumA6 TRP 16 HE1 0.06 -0.02 -0.01 -0.04 10.20 10.19 1dumA6 TRP 16 HE3 0.02 -0.10 -0.38 -0.04 7.59 7.09 1dumA6 TRP 16 HZ2 0.03 0.02 -0.01 -0.04 7.44 7.44 1dumA6 TRP 16 HZ3 0.02 -0.03 -0.02 -0.04 7.13 7.06 1dumA6 TRP 16 HH2 0.02 0.04 -0.02 -0.04 7.19 7.19 1dumA6 VAL 17 H -1.53 0.36 -0.34 -0.55 8.24 6.18 1dumA6 VAL 17 HA -2.03 -0.05 0.45 -0.75 4.13 1.74 1dumA6 VAL 17 HB -1.71 0.18 0.14 -0.04 2.12 0.68 1dumA6 VAL 17 HG13 -0.43 0.02 -0.08 -0.04 0.97 0.44 1dumA6 VAL 17 HG23 -0.66 -0.01 0.03 -0.04 0.95 0.26 1dumA6 GLY 18 H -0.36 0.29 -0.37 -0.55 8.43 7.44 1dumA6 GLY 18 HA2 -0.14 0.01 0.24 -0.51 4.01 3.62 1dumA6 GLY 18 HA3 -0.11 0.08 0.29 -0.51 4.01 3.75 1dumA6 GLU 19 H -0.08 0.10 -1.29 -0.55 8.60 6.78 1dumA6 GLU 19 HA 0.03 0.08 0.63 -0.75 4.29 4.28 1dumA6 GLU 19 HB2 0.07 -0.03 0.06 -0.04 2.09 2.15 1dumA6 GLU 19 HB3 0.17 0.16 0.34 -0.04 1.99 2.62 1dumA6 GLU 19 HG2 0.11 -0.07 0.02 -0.04 2.34 2.35 1dumA6 GLU 19 HG3 0.17 -0.02 -0.08 -0.04 2.34 2.38 1dumA6 ILE 20 H 0.27 0.63 0.28 -0.55 8.25 8.87 1dumA6 ILE 20 HA 0.13 0.07 0.54 -0.75 4.18 4.16 1dumA6 ILE 20 HB 0.78 -0.01 0.17 -0.04 1.89 2.79 1dumA6 ILE 20 HG12 0.14 0.01 0.04 -0.04 1.49 1.64 1dumA6 ILE 20 HG13 0.25 -0.02 0.08 -0.04 1.21 1.48 1dumA6 ILE 20 HG23 0.23 -0.01 -0.08 -0.04 0.93 1.04 1dumA6 ILE 20 HD13 0.08 -0.02 0.00 -0.04 0.88 0.91 1dumA6 MET 21 H -0.00 0.24 0.18 -0.55 8.47 8.34 1dumA6 MET 21 HA 0.04 -0.03 0.31 -0.75 4.52 4.09 1dumA6 MET 21 HB2 -0.33 -0.16 0.14 -0.04 2.15 1.76 1dumA6 MET 21 HB3 -0.14 0.01 -0.24 -0.04 2.03 1.62 1dumA6 MET 21 HG2 0.01 -0.02 0.06 -0.04 2.63 2.64 1dumA6 MET 21 HG3 -0.13 -0.06 0.00 -0.04 2.56 2.33 1dumA6 MET 21 HE3 -0.02 -0.02 -0.01 -0.04 2.10 2.02 1dumA6 ASN 22 H -0.00 0.13 -1.24 -0.55 8.53 6.88 1dumA6 ASN 22 HA -0.02 0.01 0.51 -0.75 4.76 4.51 1dumA6 ASN 22 HB2 -0.02 0.14 0.09 -0.04 2.88 3.05 1dumA6 ASN 22 HB3 0.00 0.20 0.08 -0.04 2.79 3.03 1dumA6 ASN 22 HD21 -0.01 0.03 0.06 -0.04 7.03 7.07 1dumA6 ASN 22 HD22 -0.01 -0.09 0.02 -0.04 7.74 7.63 1dumA6 SER 23 H 0.04 0.35 -0.13 -0.55 8.46 8.17 1dumA6 SER 23 HA 0.02 0.01 0.24 -0.75 4.49 4.01 1dumA6 SER 23 HB2 0.04 -0.07 0.09 -0.04 3.95 3.97 1dumA6 SER 23 HB3 0.03 -0.07 0.09 -0.04 3.93 3.95