============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TRP 9 1.040 -20.857 68.858 46.908 -99.200 -91.000 TRP6 9 1.020 -20.227 66.583 46.739 -99.200 -91.000 HIS 18 0.900 -31.385 64.611 34.840 -99.200 -91.000 PHE 20 1.000 -20.653 63.945 30.815 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3c4mD1 LEU 15 HA 0.00 -0.05 0.18 -0.75 4.35 3.73 3c4mD1 LEU 15 HB2 0.01 0.01 0.10 -0.04 1.64 1.72 3c4mD1 LEU 15 HB3 0.01 -0.03 0.12 -0.04 1.64 1.70 3c4mD1 LEU 15 HG 0.00 0.02 0.04 -0.04 1.64 1.66 3c4mD1 LEU 15 HD13 0.00 0.01 0.02 -0.04 0.93 0.93 3c4mD1 LEU 15 HD23 0.00 0.01 0.04 -0.04 0.89 0.90 3c4mD1 ASN 16 H -0.00 0.28 0.13 -0.55 8.53 8.39 3c4mD1 ASN 16 HA -0.01 0.09 0.52 -0.75 4.76 4.61 3c4mD1 ASN 16 HB2 -0.01 -0.00 0.14 -0.04 2.88 2.96 3c4mD1 ASN 16 HB3 -0.02 0.01 0.04 -0.04 2.79 2.78 3c4mD1 ASN 16 HD21 -0.02 0.03 0.03 -0.04 7.03 7.04 3c4mD1 ASN 16 HD22 -0.01 -0.01 0.05 -0.04 7.74 7.73 3c4mD1 SER 17 H 0.01 0.14 -0.13 -0.55 8.46 7.93 3c4mD1 SER 17 HA 0.02 0.09 0.32 -0.75 4.49 4.17 3c4mD1 SER 17 HB2 0.01 0.04 0.08 -0.04 3.95 4.05 3c4mD1 SER 17 HB3 0.01 -0.01 0.07 -0.04 3.93 3.96 3c4mD1 MET 18 H 0.02 0.12 -0.21 -0.55 8.47 7.85 3c4mD1 MET 18 HA 0.03 0.07 0.46 -0.75 4.52 4.32 3c4mD1 MET 18 HB2 0.02 -0.01 0.09 -0.04 2.15 2.21 3c4mD1 MET 18 HB3 0.02 0.13 0.10 -0.04 2.03 2.24 3c4mD1 MET 18 HG2 0.02 0.03 -0.16 -0.04 2.63 2.49 3c4mD1 MET 18 HG3 0.02 -0.03 0.02 -0.04 2.56 2.54 3c4mD1 MET 18 HE3 0.01 0.01 -0.01 -0.04 2.10 2.07 3c4mD1 GLU 19 H 0.03 0.38 -0.16 -0.55 8.60 8.29 3c4mD1 GLU 19 HA 0.06 0.04 0.41 -0.75 4.29 4.04 3c4mD1 GLU 19 HB2 0.02 0.12 0.16 -0.04 2.09 2.34 3c4mD1 GLU 19 HB3 0.01 0.08 0.14 -0.04 1.99 2.17 3c4mD1 GLU 19 HG2 0.01 -0.01 -0.08 -0.04 2.34 2.22 3c4mD1 GLU 19 HG3 0.03 -0.02 0.05 -0.04 2.34 2.36 3c4mD1 ARG 20 H 0.04 0.66 -0.09 -0.55 8.46 8.52 3c4mD1 ARG 20 HA 0.08 0.03 0.41 -0.75 4.34 4.11 3c4mD1 ARG 20 HB2 0.00 0.10 0.13 -0.04 1.90 2.10 3c4mD1 ARG 20 HB3 0.05 0.02 0.14 -0.04 1.80 1.97 3c4mD1 ARG 20 HG2 0.12 -0.03 -0.07 -0.04 1.67 1.65 3c4mD1 ARG 20 HG3 -0.06 -0.01 0.04 -0.04 1.67 1.60 3c4mD1 ARG 20 HD2 -0.00 0.00 -0.02 -0.04 3.22 3.16 3c4mD1 ARG 20 HD3 -0.02 -0.01 -0.03 -0.04 3.22 3.12 3c4mD1 VAL 21 H 0.08 0.61 -0.06 -0.55 8.24 8.33 3c4mD1 VAL 21 HA 0.12 0.01 0.43 -0.75 4.13 3.93 3c4mD1 VAL 21 HB 0.05 0.09 0.16 -0.04 2.12 2.38 3c4mD1 VAL 21 HG13 0.03 -0.01 -0.07 -0.04 0.97 0.88 3c4mD1 VAL 21 HG23 0.05 0.01 0.06 -0.04 0.95 1.04 3c4mD1 GLU 22 H 0.09 0.61 -0.12 -0.55 8.60 8.63 3c4mD1 GLU 22 HA 0.04 -0.01 0.47 -0.75 4.29 4.04 3c4mD1 GLU 22 HB2 0.05 -0.01 0.13 -0.04 2.09 2.21 3c4mD1 GLU 22 HB3 0.09 0.11 0.21 -0.04 1.99 2.36 3c4mD1 GLU 22 HG2 0.08 0.01 -0.24 -0.04 2.34 2.16 3c4mD1 GLU 22 HG3 0.04 -0.05 0.02 -0.04 2.34 2.30 3c4mD1 TRP 23 H 0.29 0.53 -0.20 -0.55 7.97 8.05 3c4mD1 TRP 23 HA 0.00 0.00 0.52 -0.75 4.62 4.39 3c4mD1 TRP 23 HB2 0.00 -0.01 0.13 -0.04 3.23 3.31 3c4mD1 TRP 23 HB3 -0.00 0.15 0.22 -0.04 3.23 3.56 3c4mD1 TRP 23 HD1 0.00 -0.00 0.02 -0.04 7.22 7.20 3c4mD1 TRP 23 HE1 0.00 0.00 -0.02 -0.04 10.20 10.15 3c4mD1 TRP 23 HE3 -0.00 0.19 0.04 -0.04 7.59 7.78 3c4mD1 TRP 23 HZ2 -0.00 0.01 -0.02 -0.04 7.44 7.38 3c4mD1 TRP 23 HZ3 -0.00 -0.01 -0.01 -0.04 7.13 7.07 3c4mD1 TRP 23 HH2 -0.01 0.00 -0.02 -0.04 7.19 7.13 3c4mD1 LEU 24 H 0.32 0.57 -0.04 -0.55 8.37 8.67 3c4mD1 LEU 24 HA -0.72 -0.02 0.47 -0.75 4.35 3.32 3c4mD1 LEU 24 HB2 0.27 0.04 0.14 -0.04 1.64 2.05 3c4mD1 LEU 24 HB3 0.06 0.11 0.20 -0.04 1.64 1.97 3c4mD1 LEU 24 HG -0.06 -0.01 -0.14 -0.04 1.64 1.39 3c4mD1 LEU 24 HD13 -0.09 -0.02 0.05 -0.04 0.93 0.83 3c4mD1 LEU 24 HD23 0.06 -0.01 -0.00 -0.04 0.89 0.90 3c4mD1 ARG 25 H -0.05 0.62 -0.13 -0.55 8.46 8.35 3c4mD1 ARG 25 HA -0.09 -0.01 0.43 -0.75 4.34 3.91 3c4mD1 ARG 25 HB2 -0.04 0.18 0.19 -0.04 1.90 2.20 3c4mD1 ARG 25 HB3 -0.05 -0.04 0.02 -0.04 1.80 1.68 3c4mD1 ARG 25 HG2 -0.04 -0.05 0.05 -0.04 1.67 1.60 3c4mD1 ARG 25 HG3 -0.02 0.11 0.07 -0.04 1.67 1.79 3c4mD1 ARG 25 HD2 -0.00 0.00 -0.01 -0.04 3.22 3.17 3c4mD1 ARG 25 HD3 -0.02 -0.02 0.01 -0.04 3.22 3.15 3c4mD1 LYS 26 H -0.15 0.42 -0.14 -0.55 8.42 7.99 3c4mD1 LYS 26 HA -0.11 -0.00 0.51 -0.75 4.32 3.96 3c4mD1 LYS 26 HB2 -0.22 0.15 0.20 -0.04 1.87 1.96 3c4mD1 LYS 26 HB3 -0.11 -0.06 0.06 -0.04 1.79 1.65 3c4mD1 LYS 26 HG2 -0.04 -0.05 0.05 -0.04 1.46 1.38 3c4mD1 LYS 26 HG3 -0.05 0.15 0.14 -0.04 1.46 1.65 3c4mD1 LYS 26 HD2 0.04 -0.00 0.01 -0.04 1.69 1.69 3c4mD1 LYS 26 HD3 0.01 -0.04 0.02 -0.04 1.68 1.63 3c4mD1 LYS 26 HE2 0.01 -0.03 -0.00 -0.04 2.99 2.93 3c4mD1 LYS 26 HE3 0.03 0.05 -0.05 -0.04 2.99 2.97 3c4mD1 LYS 27 H -0.61 0.68 -0.00 -0.55 8.42 7.93 3c4mD1 LYS 27 HA -0.32 -0.01 0.54 -0.75 4.32 3.78 3c4mD1 LYS 27 HB2 -1.40 0.02 0.11 -0.04 1.87 0.56 3c4mD1 LYS 27 HB3 -0.81 0.10 0.18 -0.04 1.79 1.22 3c4mD1 LYS 27 HG2 -0.48 -0.02 0.00 -0.04 1.46 0.93 3c4mD1 LYS 27 HG3 -0.28 -0.01 -0.10 -0.04 1.46 1.02 3c4mD1 LYS 27 HD2 -0.09 -0.00 0.01 -0.04 1.69 1.57 3c4mD1 LYS 27 HD3 -0.18 -0.04 0.13 -0.04 1.68 1.55 3c4mD1 LYS 27 HE2 -0.25 0.01 0.01 -0.04 2.99 2.73 3c4mD1 LYS 27 HE3 0.10 -0.00 0.00 -0.04 2.99 3.05 3c4mD1 LEU 28 H -0.24 0.70 -0.07 -0.55 8.37 8.21 3c4mD1 LEU 28 HA -0.09 -0.01 0.55 -0.75 4.35 4.04 3c4mD1 LEU 28 HB2 -0.10 0.17 0.19 -0.04 1.64 1.86 3c4mD1 LEU 28 HB3 -0.06 -0.05 0.04 -0.04 1.64 1.52 3c4mD1 LEU 28 HG -0.13 0.03 0.05 -0.04 1.64 1.54 3c4mD1 LEU 28 HD13 -0.06 -0.02 -0.07 -0.04 0.93 0.74 3c4mD1 LEU 28 HD23 -0.05 -0.02 0.03 -0.04 0.89 0.81 3c4mD1 GLN 29 H -0.10 0.46 -0.15 -0.55 8.47 8.14 3c4mD1 GLN 29 HA 0.01 0.01 0.58 -0.75 4.36 4.20 3c4mD1 GLN 29 HB2 -0.06 0.23 0.22 -0.04 2.15 2.50 3c4mD1 GLN 29 HB3 -0.01 -0.05 0.02 -0.04 2.02 1.95 3c4mD1 GLN 29 HG2 -0.06 -0.05 0.06 -0.04 2.40 2.31 3c4mD1 GLN 29 HG3 -0.07 0.16 0.08 -0.04 2.39 2.52 3c4mD1 GLN 29 HE21 -0.02 -0.03 0.00 -0.04 6.97 6.88 3c4mD1 GLN 29 HE22 -0.01 -0.00 0.01 -0.04 7.69 7.64 3c4mD1 ASP 30 H -0.07 0.44 -0.13 -0.55 8.40 8.10 3c4mD1 ASP 30 HA 0.02 -0.00 0.44 -0.75 4.63 4.34 3c4mD1 ASP 30 HB2 -0.07 0.26 0.21 -0.04 2.71 3.07 3c4mD1 ASP 30 HB3 -0.00 -0.06 0.04 -0.04 2.70 2.63 3c4mD1 VAL 31 H -0.03 0.41 -0.17 -0.55 8.24 7.90 3c4mD1 VAL 31 HA 0.00 0.00 0.46 -0.75 4.13 3.84 3c4mD1 VAL 31 HB -0.01 0.14 0.21 -0.04 2.12 2.42 3c4mD1 VAL 31 HG13 -0.01 -0.02 -0.09 -0.04 0.97 0.81 3c4mD1 VAL 31 HG23 -0.08 0.02 0.03 -0.04 0.95 0.88 3c4mD1 HIS 32 H 0.12 0.56 -0.08 -0.55 8.41 8.46 3c4mD1 HIS 32 HA 0.02 -0.01 0.37 -0.75 4.63 4.25 3c4mD1 HIS 32 HB2 -0.01 -0.00 0.14 -0.04 3.26 3.34 3c4mD1 HIS 32 HB3 -0.01 0.10 0.20 -0.04 3.20 3.44 3c4mD1 HIS 32 HD2 -0.00 -0.03 0.03 -0.04 6.97 6.93 3c4mD1 HIS 32 HE1 -0.00 -0.03 -0.03 -0.04 7.75 7.64 3c4mD1 ASN 33 H 0.09 0.49 -0.23 -0.55 8.53 8.33 3c4mD1 ASN 33 HA -0.07 0.02 0.50 -0.75 4.76 4.47 3c4mD1 ASN 33 HB2 0.05 0.07 0.12 -0.04 2.88 3.07 3c4mD1 ASN 33 HB3 0.01 -0.07 0.05 -0.04 2.79 2.74 3c4mD1 ASN 33 HD21 0.05 -0.09 -0.05 -0.04 7.03 6.89 3c4mD1 ASN 33 HD22 0.03 -0.04 -0.08 -0.04 7.74 7.61 3c4mD1 PHE 34 H 0.17 0.41 -0.27 -0.55 8.34 8.09 3c4mD1 PHE 34 HA -0.03 -0.00 0.32 -0.75 4.62 4.15 3c4mD1 PHE 34 HB2 -0.02 0.07 0.13 -0.04 3.15 3.29 3c4mD1 PHE 34 HB3 -0.03 0.16 0.13 -0.04 3.06 3.29 3c4mD1 PHE 34 HD2 -0.02 0.02 0.03 -0.04 7.28 7.27 3c4mD1 PHE 34 HE2 -0.01 -0.03 0.01 -0.04 7.38 7.31 3c4mD1 PHE 34 HZ -0.01 -0.04 0.01 -0.04 7.32 7.25