============================================================================= 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 -5.360 7.022 1.690 -99.200 -91.000 HIS 7 0.900 2.368 11.499 4.718 -99.200 -91.000 PHE 12 1.000 1.741 0.129 5.679 -99.200 -91.000 TRP 16 1.040 1.080 -3.001 -1.513 -99.200 -91.000 TRP6 16 1.020 0.484 -4.383 -3.367 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dumA10 GLY 1 HA2 0.07 -0.08 0.20 -0.51 4.01 3.69 1dumA10 GLY 1 HA3 0.12 -0.03 0.15 -0.51 4.01 3.74 1dumA10 ILE 2 H 0.08 0.14 -0.03 -0.55 8.25 7.89 1dumA10 ILE 2 HA 0.22 -0.02 0.55 -0.75 4.18 4.18 1dumA10 ILE 2 HB 0.06 -0.02 0.22 -0.04 1.89 2.11 1dumA10 ILE 2 HG12 0.04 0.03 -0.08 -0.04 1.49 1.44 1dumA10 ILE 2 HG13 0.05 0.09 -0.66 -0.04 1.21 0.66 1dumA10 ILE 2 HG23 0.04 0.04 0.12 -0.04 0.93 1.10 1dumA10 ILE 2 HD13 0.05 0.00 -0.04 -0.04 0.88 0.85 1dumA10 GLY 3 H 0.04 0.05 0.12 -0.55 8.43 8.10 1dumA10 GLY 3 HA2 0.17 0.20 0.58 -0.51 4.01 4.45 1dumA10 GLY 3 HA3 0.11 0.13 0.35 -0.51 4.01 4.09 1dumA10 LYS 4 H -0.13 -0.08 0.19 -0.55 8.42 7.85 1dumA10 LYS 4 HA -0.09 0.30 0.94 -0.75 4.32 4.72 1dumA10 LYS 4 HB2 -0.47 0.05 -0.01 -0.04 1.87 1.40 1dumA10 LYS 4 HB3 -0.18 0.17 0.04 -0.04 1.79 1.78 1dumA10 LYS 4 HG2 -0.22 -0.25 -0.06 -0.04 1.46 0.89 1dumA10 LYS 4 HG3 -1.20 -0.01 0.09 -0.04 1.46 0.30 1dumA10 LYS 4 HD2 -0.14 0.07 -0.05 -0.04 1.69 1.53 1dumA10 LYS 4 HD3 -0.14 0.06 -0.04 -0.04 1.68 1.52 1dumA10 LYS 4 HE2 -0.36 0.04 -0.02 -0.04 2.99 2.61 1dumA10 LYS 4 HE3 -0.39 -0.05 -0.03 -0.04 2.99 2.48 1dumA10 TYR 5 H -0.48 0.12 0.21 -0.55 8.29 7.59 1dumA10 TYR 5 HA -0.06 0.07 0.56 -0.75 4.56 4.38 1dumA10 TYR 5 HB2 -0.07 0.08 0.04 -0.04 3.06 3.07 1dumA10 TYR 5 HB3 -0.04 0.10 0.14 -0.04 2.98 3.14 1dumA10 TYR 5 HD2 -0.03 -0.02 0.07 -0.04 7.15 7.12 1dumA10 TYR 5 HE2 -0.01 0.10 -0.05 -0.04 6.85 6.85 1dumA10 LEU 6 H -0.25 -0.05 -0.41 -0.55 8.37 7.12 1dumA10 LEU 6 HA -0.16 0.24 0.74 -0.75 4.35 4.42 1dumA10 LEU 6 HB2 -0.69 -0.04 -0.10 -0.04 1.64 0.76 1dumA10 LEU 6 HB3 -0.36 0.10 0.05 -0.04 1.64 1.40 1dumA10 LEU 6 HG -0.07 0.09 -0.02 -0.04 1.64 1.59 1dumA10 LEU 6 HD13 0.01 0.02 -0.44 -0.04 0.93 0.48 1dumA10 LEU 6 HD23 -0.03 0.03 -0.05 -0.04 0.89 0.80 1dumA10 HIS 7 H -0.30 -0.07 -0.44 -0.55 8.41 7.07 1dumA10 HIS 7 HA -0.06 0.26 0.77 -0.75 4.63 4.85 1dumA10 HIS 7 HB2 -0.06 0.05 -0.04 -0.04 3.26 3.16 1dumA10 HIS 7 HB3 -0.04 0.06 0.03 -0.04 3.20 3.21 1dumA10 HIS 7 HD2 -0.03 0.29 -0.17 -0.04 6.97 7.02 1dumA10 HIS 7 HE1 -0.00 0.04 -0.08 -0.04 7.75 7.67 1dumA10 SER 8 H -0.13 0.51 0.32 -0.55 8.46 8.61 1dumA10 SER 8 HA -0.28 0.24 0.93 -0.75 4.49 4.62 1dumA10 SER 8 HB2 -0.05 -0.02 0.15 -0.04 3.95 3.99 1dumA10 SER 8 HB3 -0.09 -0.03 0.06 -0.04 3.93 3.83 1dumA10 ALA 9 H -0.19 0.39 0.28 -0.55 8.40 8.33 1dumA10 ALA 9 HA -0.12 0.11 0.57 -0.75 4.34 4.14 1dumA10 ALA 9 HB3 0.08 0.09 0.21 -0.04 1.41 1.74 1dumA10 LYS 10 H -0.09 0.31 -0.09 -0.55 8.42 8.00 1dumA10 LYS 10 HA 0.01 0.04 0.27 -0.75 4.32 3.88 1dumA10 LYS 10 HB2 -0.03 0.06 -0.10 -0.04 1.87 1.76 1dumA10 LYS 10 HB3 -0.03 0.06 0.05 -0.04 1.79 1.82 1dumA10 LYS 10 HG2 -0.07 0.14 -0.62 -0.04 1.46 0.86 1dumA10 LYS 10 HG3 -0.13 -0.35 -0.55 -0.04 1.46 0.39 1dumA10 LYS 10 HD2 -0.02 0.08 -0.16 -0.04 1.69 1.55 1dumA10 LYS 10 HD3 -0.06 0.02 -0.38 -0.04 1.68 1.22 1dumA10 LYS 10 HE2 -0.01 -0.03 -0.11 -0.04 2.99 2.80 1dumA10 LYS 10 HE3 0.00 0.04 -0.06 -0.04 2.99 2.93 1dumA10 LYS 11 H -0.28 -0.00 -1.11 -0.55 8.42 6.47 1dumA10 LYS 11 HA -0.07 0.07 0.33 -0.75 4.32 3.90 1dumA10 LYS 11 HB2 -0.59 0.09 -0.00 -0.04 1.87 1.33 1dumA10 LYS 11 HB3 -0.25 -0.01 0.02 -0.04 1.79 1.51 1dumA10 LYS 11 HG2 -0.02 -0.01 0.03 -0.04 1.46 1.42 1dumA10 LYS 11 HG3 -0.04 -0.02 0.01 -0.04 1.46 1.37 1dumA10 LYS 11 HD2 -0.15 -0.04 -0.11 -0.04 1.69 1.35 1dumA10 LYS 11 HD3 -0.06 0.03 0.10 -0.04 1.68 1.71 1dumA10 LYS 11 HE2 -0.03 -0.07 -0.12 -0.04 2.99 2.73 1dumA10 LYS 11 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 1dumA10 PHE 12 H -1.00 0.38 0.09 -0.55 8.34 7.25 1dumA10 PHE 12 HA 0.12 0.01 0.54 -0.75 4.62 4.54 1dumA10 PHE 12 HB2 0.27 0.04 0.09 -0.04 3.15 3.50 1dumA10 PHE 12 HB3 0.23 -0.04 0.15 -0.04 3.06 3.35 1dumA10 PHE 12 HD2 0.07 -0.07 0.00 -0.04 7.28 7.24 1dumA10 PHE 12 HE2 0.02 -0.06 -0.00 -0.04 7.38 7.30 1dumA10 PHE 12 HZ 0.02 -0.05 0.07 -0.04 7.32 7.32 1dumA10 GLY 13 H 0.17 1.20 -0.15 -0.55 8.43 9.10 1dumA10 GLY 13 HA2 0.73 -0.05 0.28 -0.51 4.01 4.45 1dumA10 GLY 13 HA3 0.20 0.03 0.15 -0.51 4.01 3.88 1dumA10 LYS 14 H 0.01 0.45 -0.60 -0.55 8.42 7.73 1dumA10 LYS 14 HA -0.18 0.09 0.70 -0.75 4.32 4.17 1dumA10 LYS 14 HB2 -0.03 0.15 0.11 -0.04 1.87 2.06 1dumA10 LYS 14 HB3 -0.06 -0.05 0.07 -0.04 1.79 1.71 1dumA10 LYS 14 HG2 -0.06 -0.04 -0.08 -0.04 1.46 1.24 1dumA10 LYS 14 HG3 -0.03 0.16 0.03 -0.04 1.46 1.58 1dumA10 LYS 14 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.59 1dumA10 LYS 14 HD3 -0.03 -0.00 0.01 -0.04 1.68 1.62 1dumA10 LYS 14 HE2 -0.05 0.00 0.00 -0.04 2.99 2.90 1dumA10 LYS 14 HE3 -0.03 -0.02 -0.00 -0.04 2.99 2.89 1dumA10 ALA 15 H 0.03 0.22 -0.03 -0.55 8.40 8.07 1dumA10 ALA 15 HA -0.04 0.16 0.78 -0.75 4.34 4.49 1dumA10 ALA 15 HB3 0.13 -0.02 0.10 -0.04 1.41 1.57 1dumA10 TRP 16 H 0.26 0.49 0.28 -0.55 7.97 8.45 1dumA10 TRP 16 HA 0.03 0.03 0.38 -0.75 4.62 4.31 1dumA10 TRP 16 HB2 0.05 -0.01 0.06 -0.04 3.23 3.28 1dumA10 TRP 16 HB3 0.13 -0.05 0.09 -0.04 3.23 3.35 1dumA10 TRP 16 HD1 0.14 -0.15 -0.91 -0.04 7.22 6.26 1dumA10 TRP 16 HE1 0.05 -0.03 0.01 -0.04 10.20 10.20 1dumA10 TRP 16 HE3 0.03 -0.12 -0.42 -0.04 7.59 7.03 1dumA10 TRP 16 HZ2 0.03 0.02 -0.01 -0.04 7.44 7.43 1dumA10 TRP 16 HZ3 0.02 -0.01 -0.03 -0.04 7.13 7.06 1dumA10 TRP 16 HH2 0.02 0.04 -0.02 -0.04 7.19 7.18 1dumA10 VAL 17 H -1.60 0.33 -0.44 -0.55 8.24 5.99 1dumA10 VAL 17 HA -2.03 -0.06 0.40 -0.75 4.13 1.69 1dumA10 VAL 17 HB -1.58 0.23 0.12 -0.04 2.12 0.85 1dumA10 VAL 17 HG13 -0.41 0.04 -0.13 -0.04 0.97 0.42 1dumA10 VAL 17 HG23 -0.63 -0.01 0.02 -0.04 0.95 0.28 1dumA10 GLY 18 H -0.33 0.27 -0.35 -0.55 8.43 7.48 1dumA10 GLY 18 HA2 -0.12 0.02 0.23 -0.51 4.01 3.62 1dumA10 GLY 18 HA3 -0.10 0.05 0.29 -0.51 4.01 3.74 1dumA10 GLU 19 H -0.04 0.25 -1.06 -0.55 8.60 7.21 1dumA10 GLU 19 HA 0.04 0.09 0.65 -0.75 4.29 4.31 1dumA10 GLU 19 HB2 0.22 0.02 0.29 -0.04 2.09 2.58 1dumA10 GLU 19 HB3 0.10 -0.05 0.04 -0.04 1.99 2.04 1dumA10 GLU 19 HG2 0.09 0.28 -0.03 -0.04 2.34 2.64 1dumA10 GLU 19 HG3 0.10 -0.10 -0.06 -0.04 2.34 2.24 1dumA10 ILE 20 H 0.30 0.61 0.27 -0.55 8.25 8.89 1dumA10 ILE 20 HA 0.15 0.22 0.54 -0.75 4.18 4.34 1dumA10 ILE 20 HB 0.90 -0.03 0.16 -0.04 1.89 2.88 1dumA10 ILE 20 HG12 0.14 0.05 0.04 -0.04 1.49 1.67 1dumA10 ILE 20 HG13 0.27 -0.03 0.05 -0.04 1.21 1.46 1dumA10 ILE 20 HG23 0.28 0.00 -0.15 -0.04 0.93 1.02 1dumA10 ILE 20 HD13 -0.02 -0.02 -0.01 -0.04 0.88 0.79 1dumA10 MET 21 H 0.04 0.24 0.22 -0.55 8.47 8.43 1dumA10 MET 21 HA 0.06 -0.00 0.38 -0.75 4.52 4.21 1dumA10 MET 21 HB2 -0.32 -0.08 0.18 -0.04 2.15 1.88 1dumA10 MET 21 HB3 -0.12 -0.02 -0.12 -0.04 2.03 1.72 1dumA10 MET 21 HG2 -0.12 -0.05 0.02 -0.04 2.63 2.44 1dumA10 MET 21 HG3 -0.00 0.01 0.06 -0.04 2.56 2.58 1dumA10 MET 21 HE3 0.19 -0.01 -0.01 -0.04 2.10 2.23 1dumA10 ASN 22 H 0.01 0.07 -1.10 -0.55 8.53 6.97 1dumA10 ASN 22 HA -0.01 0.10 0.82 -0.75 4.76 4.92 1dumA10 ASN 22 HB2 -0.04 -0.14 0.01 -0.04 2.88 2.67 1dumA10 ASN 22 HB3 -0.01 0.17 0.04 -0.04 2.79 2.95 1dumA10 ASN 22 HD21 -0.00 0.03 -0.05 -0.04 7.03 6.97 1dumA10 ASN 22 HD22 -0.01 -0.09 0.02 -0.04 7.74 7.62 1dumA10 SER 23 H 0.04 0.35 -0.19 -0.55 8.46 8.11 1dumA10 SER 23 HA 0.02 0.17 0.76 -0.75 4.49 4.69 1dumA10 SER 23 HB2 0.04 0.28 0.16 -0.04 3.95 4.38 1dumA10 SER 23 HB3 0.03 -0.10 0.10 -0.04 3.93 3.92