============================================================================= 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 3.301 -5.578 5.550 -99.200 -91.000 HIS 7 0.900 -4.050 -10.005 5.565 -99.200 -91.000 PHE 12 1.000 -4.764 1.603 3.394 -99.200 -91.000 TRP 16 1.040 0.502 3.374 -2.165 -99.200 -91.000 TRP6 16 1.020 2.183 4.590 -3.344 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dumB1 GLY 1 HA2 0.05 0.00 0.18 -0.51 4.01 3.73 1dumB1 GLY 1 HA3 0.06 -0.04 0.19 -0.51 4.01 3.71 1dumB1 ILE 2 H 0.11 0.22 0.03 -0.55 8.25 8.07 1dumB1 ILE 2 HA 0.51 0.06 0.90 -0.75 4.18 4.89 1dumB1 ILE 2 HB 0.27 -0.14 0.01 -0.04 1.89 1.99 1dumB1 ILE 2 HG12 0.09 0.06 -0.01 -0.04 1.49 1.58 1dumB1 ILE 2 HG13 0.13 0.02 0.22 -0.04 1.21 1.53 1dumB1 ILE 2 HG23 0.06 0.07 -0.13 -0.04 0.93 0.88 1dumB1 ILE 2 HD13 0.14 -0.01 0.01 -0.04 0.88 0.98 1dumB1 GLY 3 H 0.07 0.00 0.17 -0.55 8.43 8.13 1dumB1 GLY 3 HA2 0.03 0.28 0.86 -0.51 4.01 4.67 1dumB1 GLY 3 HA3 -0.03 0.13 0.26 -0.51 4.01 3.87 1dumB1 LYS 4 H -0.37 -0.08 0.24 -0.55 8.42 7.65 1dumB1 LYS 4 HA -0.05 0.33 0.84 -0.75 4.32 4.69 1dumB1 LYS 4 HB2 -0.32 0.01 -0.02 -0.04 1.87 1.50 1dumB1 LYS 4 HB3 -0.14 0.14 0.03 -0.04 1.79 1.78 1dumB1 LYS 4 HG2 -0.29 -0.10 0.01 -0.04 1.46 1.04 1dumB1 LYS 4 HG3 -1.06 -0.00 0.09 -0.04 1.46 0.45 1dumB1 LYS 4 HD2 -0.19 0.04 -0.01 -0.04 1.69 1.49 1dumB1 LYS 4 HD3 -0.12 0.04 -0.02 -0.04 1.68 1.54 1dumB1 LYS 4 HE2 -0.10 -0.05 -0.03 -0.04 2.99 2.77 1dumB1 LYS 4 HE3 -0.04 0.06 -0.01 -0.04 2.99 2.95 1dumB1 TYR 5 H -0.47 0.00 0.15 -0.55 8.29 7.42 1dumB1 TYR 5 HA 0.00 0.09 0.68 -0.75 4.56 4.58 1dumB1 TYR 5 HB2 0.01 0.08 0.03 -0.04 3.06 3.13 1dumB1 TYR 5 HB3 0.01 0.09 0.14 -0.04 2.98 3.18 1dumB1 TYR 5 HD2 0.03 -0.02 0.13 -0.04 7.15 7.24 1dumB1 TYR 5 HE2 0.02 0.16 0.08 -0.04 6.85 7.08 1dumB1 LEU 6 H 0.04 0.05 -0.36 -0.55 8.37 7.56 1dumB1 LEU 6 HA -0.21 0.24 0.83 -0.75 4.35 4.46 1dumB1 LEU 6 HB2 -0.23 0.00 -0.09 -0.04 1.64 1.28 1dumB1 LEU 6 HB3 -0.66 0.09 0.10 -0.04 1.64 1.13 1dumB1 LEU 6 HG -0.00 0.05 -0.05 -0.04 1.64 1.60 1dumB1 LEU 6 HD13 -0.08 0.02 0.03 -0.04 0.93 0.85 1dumB1 LEU 6 HD23 0.04 0.05 -0.39 -0.04 0.89 0.54 1dumB1 HIS 7 H -0.10 -0.11 -0.56 -0.55 8.41 7.10 1dumB1 HIS 7 HA -0.05 0.19 0.53 -0.75 4.63 4.55 1dumB1 HIS 7 HB2 -0.05 0.14 0.05 -0.04 3.26 3.37 1dumB1 HIS 7 HB3 -0.03 0.03 0.15 -0.04 3.20 3.30 1dumB1 HIS 7 HD2 -0.01 -0.01 0.00 -0.04 6.97 6.91 1dumB1 HIS 7 HE1 0.02 0.14 -0.08 -0.04 7.75 7.78 1dumB1 SER 8 H -0.11 -0.17 -0.07 -0.55 8.46 7.56 1dumB1 SER 8 HA -0.25 0.12 0.53 -0.75 4.49 4.13 1dumB1 SER 8 HB2 -0.05 -0.05 0.08 -0.04 3.95 3.89 1dumB1 SER 8 HB3 0.02 -0.03 0.05 -0.04 3.93 3.93 1dumB1 ALA 9 H -0.11 0.60 0.41 -0.55 8.40 8.76 1dumB1 ALA 9 HA -0.00 0.07 0.50 -0.75 4.34 4.15 1dumB1 ALA 9 HB3 0.11 0.06 0.25 -0.04 1.41 1.79 1dumB1 LYS 10 H -0.06 0.28 0.03 -0.55 8.42 8.11 1dumB1 LYS 10 HA -0.01 0.06 0.29 -0.75 4.32 3.90 1dumB1 LYS 10 HB2 -0.09 -0.03 0.01 -0.04 1.87 1.72 1dumB1 LYS 10 HB3 -0.08 0.07 -0.16 -0.04 1.79 1.57 1dumB1 LYS 10 HG2 -0.02 -0.01 0.05 -0.04 1.46 1.44 1dumB1 LYS 10 HG3 -0.05 0.04 0.01 -0.04 1.46 1.42 1dumB1 LYS 10 HD2 -0.03 0.03 -0.03 -0.04 1.69 1.62 1dumB1 LYS 10 HD3 -0.05 0.02 -0.09 -0.04 1.68 1.52 1dumB1 LYS 10 HE2 -0.02 -0.09 0.11 -0.04 2.99 2.94 1dumB1 LYS 10 HE3 -0.03 0.04 -0.03 -0.04 2.99 2.93 1dumB1 LYS 11 H -0.29 0.01 -0.78 -0.55 8.42 6.81 1dumB1 LYS 11 HA -0.10 0.06 0.34 -0.75 4.32 3.86 1dumB1 LYS 11 HB2 -1.04 0.09 0.19 -0.04 1.87 1.07 1dumB1 LYS 11 HB3 -0.15 0.01 0.04 -0.04 1.79 1.65 1dumB1 LYS 11 HG2 -0.17 -0.06 -0.10 -0.04 1.46 1.09 1dumB1 LYS 11 HG3 -0.33 -0.03 -0.11 -0.04 1.46 0.95 1dumB1 LYS 11 HD2 -0.08 0.05 -0.03 -0.04 1.69 1.59 1dumB1 LYS 11 HD3 -0.05 0.01 -0.00 -0.04 1.68 1.59 1dumB1 LYS 11 HE2 -0.04 -0.01 -0.04 -0.04 2.99 2.86 1dumB1 LYS 11 HE3 -0.05 -0.01 -0.08 -0.04 2.99 2.81 1dumB1 PHE 12 H -1.04 0.40 0.17 -0.55 8.34 7.32 1dumB1 PHE 12 HA 0.14 0.01 0.60 -0.75 4.62 4.61 1dumB1 PHE 12 HB2 0.26 0.03 0.10 -0.04 3.15 3.50 1dumB1 PHE 12 HB3 0.23 -0.03 0.15 -0.04 3.06 3.36 1dumB1 PHE 12 HD2 0.07 -0.05 -0.01 -0.04 7.28 7.25 1dumB1 PHE 12 HE2 0.02 -0.03 -0.00 -0.04 7.38 7.33 1dumB1 PHE 12 HZ 0.02 -0.00 0.05 -0.04 7.32 7.35 1dumB1 GLY 13 H 0.18 1.20 -0.03 -0.55 8.43 9.23 1dumB1 GLY 13 HA2 0.74 -0.04 0.29 -0.51 4.01 4.49 1dumB1 GLY 13 HA3 0.21 -0.00 0.12 -0.51 4.01 3.83 1dumB1 LYS 14 H 0.02 0.50 -0.60 -0.55 8.42 7.78 1dumB1 LYS 14 HA -0.17 0.10 0.77 -0.75 4.32 4.27 1dumB1 LYS 14 HB2 -0.04 0.21 0.13 -0.04 1.87 2.13 1dumB1 LYS 14 HB3 -0.06 -0.03 0.05 -0.04 1.79 1.71 1dumB1 LYS 14 HG2 -0.05 -0.05 -0.10 -0.04 1.46 1.22 1dumB1 LYS 14 HG3 -0.04 -0.03 0.00 -0.04 1.46 1.36 1dumB1 LYS 14 HD2 -0.10 0.01 0.13 -0.04 1.69 1.69 1dumB1 LYS 14 HD3 -0.06 -0.02 0.01 -0.04 1.68 1.57 1dumB1 LYS 14 HE2 -0.04 -0.02 0.01 -0.04 2.99 2.90 1dumB1 LYS 14 HE3 -0.05 0.01 0.04 -0.04 2.99 2.95 1dumB1 ALA 15 H 0.03 0.23 -0.05 -0.55 8.40 8.06 1dumB1 ALA 15 HA -0.04 0.18 0.89 -0.75 4.34 4.61 1dumB1 ALA 15 HB3 0.13 -0.01 0.11 -0.04 1.41 1.59 1dumB1 TRP 16 H 0.28 0.51 0.36 -0.55 7.97 8.57 1dumB1 TRP 16 HA 0.04 0.03 0.39 -0.75 4.62 4.33 1dumB1 TRP 16 HB2 0.05 -0.01 0.06 -0.04 3.23 3.29 1dumB1 TRP 16 HB3 0.14 -0.06 0.10 -0.04 3.23 3.37 1dumB1 TRP 16 HD1 0.14 -0.16 -0.94 -0.04 7.22 6.22 1dumB1 TRP 16 HE1 0.06 -0.01 0.02 -0.04 10.20 10.23 1dumB1 TRP 16 HE3 0.03 -0.13 -0.40 -0.04 7.59 7.05 1dumB1 TRP 16 HZ2 0.03 0.02 -0.00 -0.04 7.44 7.45 1dumB1 TRP 16 HZ3 0.02 -0.02 -0.03 -0.04 7.13 7.05 1dumB1 TRP 16 HH2 0.02 0.05 -0.02 -0.04 7.19 7.19 1dumB1 VAL 17 H -1.62 0.33 -0.38 -0.55 8.24 6.02 1dumB1 VAL 17 HA -2.05 -0.05 0.41 -0.75 4.13 1.69 1dumB1 VAL 17 HB -1.60 0.18 0.11 -0.04 2.12 0.76 1dumB1 VAL 17 HG13 -0.42 0.02 -0.16 -0.04 0.97 0.37 1dumB1 VAL 17 HG23 -0.67 -0.00 0.02 -0.04 0.95 0.25 1dumB1 GLY 18 H -0.35 0.22 -0.39 -0.55 8.43 7.37 1dumB1 GLY 18 HA2 -0.13 0.02 0.25 -0.51 4.01 3.65 1dumB1 GLY 18 HA3 -0.11 0.06 0.29 -0.51 4.01 3.74 1dumB1 GLU 19 H -0.06 0.23 -1.09 -0.55 8.60 7.13 1dumB1 GLU 19 HA 0.03 0.10 0.69 -0.75 4.29 4.36 1dumB1 GLU 19 HB2 0.21 0.00 0.29 -0.04 2.09 2.55 1dumB1 GLU 19 HB3 0.09 -0.06 0.05 -0.04 1.99 2.03 1dumB1 GLU 19 HG2 0.04 0.20 -0.10 -0.04 2.34 2.44 1dumB1 GLU 19 HG3 0.14 -0.17 -0.10 -0.04 2.34 2.17 1dumB1 ILE 20 H 0.29 0.66 0.28 -0.55 8.25 8.93 1dumB1 ILE 20 HA 0.15 -0.00 0.50 -0.75 4.18 4.07 1dumB1 ILE 20 HB 0.90 0.02 0.16 -0.04 1.89 2.92 1dumB1 ILE 20 HG12 0.14 0.01 0.04 -0.04 1.49 1.64 1dumB1 ILE 20 HG13 0.27 -0.02 0.06 -0.04 1.21 1.48 1dumB1 ILE 20 HG23 0.30 0.01 -0.18 -0.04 0.93 1.03 1dumB1 ILE 20 HD13 -0.01 -0.01 -0.01 -0.04 0.88 0.82 1dumB1 MET 21 H 0.02 0.24 0.16 -0.55 8.47 8.35 1dumB1 MET 21 HA 0.06 -0.01 0.31 -0.75 4.52 4.12 1dumB1 MET 21 HB2 -0.29 -0.12 0.17 -0.04 2.15 1.86 1dumB1 MET 21 HB3 -0.12 0.00 -0.17 -0.04 2.03 1.70 1dumB1 MET 21 HG2 0.02 -0.04 0.05 -0.04 2.63 2.62 1dumB1 MET 21 HG3 -0.11 -0.06 -0.00 -0.04 2.56 2.35 1dumB1 MET 21 HE3 -0.05 -0.02 -0.03 -0.04 2.10 1.97 1dumB1 ASN 22 H 0.01 0.01 -1.27 -0.55 8.53 6.74 1dumB1 ASN 22 HA -0.00 0.10 0.80 -0.75 4.76 4.90 1dumB1 ASN 22 HB2 -0.01 -0.12 0.05 -0.04 2.88 2.76 1dumB1 ASN 22 HB3 -0.03 0.10 -0.04 -0.04 2.79 2.78 1dumB1 ASN 22 HD21 0.01 -0.06 -0.38 -0.04 7.03 6.56 1dumB1 ASN 22 HD22 0.01 -0.13 -0.09 -0.04 7.74 7.50 1dumB1 SER 23 H 0.04 0.64 0.09 -0.55 8.46 8.68 1dumB1 SER 23 HA 0.02 0.16 0.71 -0.75 4.49 4.64 1dumB1 SER 23 HB2 0.02 -0.04 0.02 -0.04 3.95 3.91 1dumB1 SER 23 HB3 0.04 0.14 0.14 -0.04 3.93 4.21