============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TRP 4 1.040 -17.262 -1.921 -6.594 -99.200 -91.000 TRP6 4 1.020 -15.756 -3.740 -7.006 -99.200 -91.000 PHE 10 1.000 -7.319 -2.732 1.511 -99.200 -91.000 TRP 11 1.040 -6.155 -2.306 -5.199 -99.200 -91.000 TRP6 11 1.020 -4.037 -3.400 -4.931 -99.200 -91.000 HIS 14 0.900 -2.541 -4.425 0.322 -99.200 -91.000 TRP 16 1.040 2.659 5.806 -0.613 -99.200 -91.000 TRP6 16 1.020 3.695 5.978 -2.766 -99.200 -91.000 PHE 18 1.000 5.034 -4.643 -3.362 -99.200 -91.000 TYR 24 0.840 13.133 -2.438 7.107 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxfA4 GLN 1 HA 0.00 -0.13 0.21 -0.75 4.36 3.69 2jxfA4 GLN 1 HB2 0.00 0.04 0.05 -0.04 2.15 2.20 2jxfA4 GLN 1 HB3 -0.01 0.01 -0.11 -0.04 2.02 1.88 2jxfA4 GLN 1 HG2 -0.02 -0.09 0.03 -0.04 2.40 2.27 2jxfA4 GLN 1 HG3 -0.01 0.02 0.04 -0.04 2.39 2.40 2jxfA4 GLN 1 HE21 -0.01 0.01 0.01 -0.04 6.97 6.94 2jxfA4 GLN 1 HE22 -0.01 0.02 -0.00 -0.04 7.69 7.66 2jxfA4 THR 2 H -0.00 -0.02 0.09 -0.55 8.28 7.80 2jxfA4 THR 2 HA 0.07 0.25 0.70 -0.75 4.39 4.66 2jxfA4 THR 2 HB 0.08 -0.28 0.07 -0.04 4.32 4.15 2jxfA4 THR 2 HG23 0.19 0.01 0.06 -0.04 1.22 1.44 2jxfA4 ASN 3 H -0.02 0.11 0.14 -0.55 8.53 8.22 2jxfA4 ASN 3 HA -0.13 0.05 0.42 -0.75 4.76 4.35 2jxfA4 ASN 3 HB2 -0.21 0.04 -0.27 -0.04 2.88 2.40 2jxfA4 ASN 3 HB3 -0.54 0.11 0.28 -0.04 2.79 2.60 2jxfA4 ASN 3 HD21 -0.16 0.02 -0.02 -0.04 7.03 6.82 2jxfA4 ASN 3 HD22 -0.19 0.04 0.01 -0.04 7.74 7.55 2jxfA4 TRP 4 H -0.04 0.49 -0.59 -0.55 7.97 7.29 2jxfA4 TRP 4 HA 0.02 0.13 0.44 -0.75 4.62 4.46 2jxfA4 TRP 4 HB2 0.02 -0.05 0.10 -0.04 3.23 3.26 2jxfA4 TRP 4 HB3 0.03 0.05 0.00 -0.04 3.23 3.28 2jxfA4 TRP 4 HD1 0.00 0.05 0.08 -0.04 7.22 7.31 2jxfA4 TRP 4 HE1 0.00 0.04 0.04 -0.04 10.20 10.24 2jxfA4 TRP 4 HE3 0.04 -0.06 0.04 -0.04 7.59 7.57 2jxfA4 TRP 4 HZ2 0.00 0.03 0.01 -0.04 7.44 7.44 2jxfA4 TRP 4 HZ3 0.04 0.01 -0.00 -0.04 7.13 7.13 2jxfA4 TRP 4 HH2 0.01 0.02 0.00 -0.04 7.19 7.18 2jxfA4 GLN 5 H 0.23 0.11 -0.13 -0.55 8.47 8.14 2jxfA4 GLN 5 HA 0.14 0.12 0.36 -0.75 4.36 4.24 2jxfA4 GLN 5 HB2 0.09 -0.12 0.06 -0.04 2.15 2.15 2jxfA4 GLN 5 HB3 0.08 0.09 -0.03 -0.04 2.02 2.12 2jxfA4 GLN 5 HG2 0.09 0.04 0.03 -0.04 2.40 2.53 2jxfA4 GLN 5 HG3 0.13 -0.02 0.03 -0.04 2.39 2.49 2jxfA4 GLN 5 HE21 0.04 0.05 -0.01 -0.04 6.97 7.01 2jxfA4 GLN 5 HE22 0.05 -0.01 -0.00 -0.04 7.69 7.69 2jxfA4 LYS 6 H 0.06 -0.06 -0.48 -0.55 8.42 7.39 2jxfA4 LYS 6 HA 0.08 0.11 0.47 -0.75 4.32 4.21 2jxfA4 LYS 6 HB2 -0.02 -0.12 0.13 -0.04 1.87 1.82 2jxfA4 LYS 6 HB3 -0.01 0.08 0.02 -0.04 1.79 1.84 2jxfA4 LYS 6 HG2 0.03 0.07 0.04 -0.04 1.46 1.56 2jxfA4 LYS 6 HG3 0.03 -0.02 -0.02 -0.04 1.46 1.40 2jxfA4 LYS 6 HD2 -0.00 -0.17 0.06 -0.04 1.69 1.54 2jxfA4 LYS 6 HD3 -0.03 0.04 0.05 -0.04 1.68 1.71 2jxfA4 LYS 6 HE2 -0.01 0.04 0.02 -0.04 2.99 3.00 2jxfA4 LYS 6 HE3 0.01 0.04 0.01 -0.04 2.99 3.01 2jxfA4 LEU 7 H 0.06 0.48 -0.16 -0.55 8.37 8.20 2jxfA4 LEU 7 HA 0.01 0.02 0.47 -0.75 4.35 4.09 2jxfA4 LEU 7 HB2 -0.12 0.06 0.16 -0.04 1.64 1.70 2jxfA4 LEU 7 HB3 0.20 0.10 0.26 -0.04 1.64 2.16 2jxfA4 LEU 7 HG -0.00 0.01 0.01 -0.04 1.64 1.62 2jxfA4 LEU 7 HD13 0.41 -0.01 -0.18 -0.04 0.93 1.11 2jxfA4 LEU 7 HD23 -0.24 -0.02 0.07 -0.04 0.89 0.65 2jxfA4 GLU 8 H 0.23 0.63 -0.10 -0.55 8.60 8.81 2jxfA4 GLU 8 HA 0.37 0.02 0.41 -0.75 4.29 4.34 2jxfA4 GLU 8 HB2 0.16 0.12 0.16 -0.04 2.09 2.48 2jxfA4 GLU 8 HB3 0.13 -0.01 0.03 -0.04 1.99 2.11 2jxfA4 GLU 8 HG2 0.28 0.10 0.06 -0.04 2.34 2.74 2jxfA4 GLU 8 HG3 0.16 -0.05 -0.05 -0.04 2.34 2.36 2jxfA4 VAL 9 H 0.17 0.38 -0.24 -0.55 8.24 8.00 2jxfA4 VAL 9 HA 0.10 0.03 0.43 -0.75 4.13 3.94 2jxfA4 VAL 9 HB 0.13 0.10 0.21 -0.04 2.12 2.52 2jxfA4 VAL 9 HG13 0.08 -0.01 -0.05 -0.04 0.97 0.95 2jxfA4 VAL 9 HG23 0.07 0.03 0.06 -0.04 0.95 1.07 2jxfA4 PHE 10 H 0.29 0.57 -0.12 -0.55 8.34 8.52 2jxfA4 PHE 10 HA 0.09 -0.01 0.39 -0.75 4.62 4.34 2jxfA4 PHE 10 HB2 0.01 0.00 0.14 -0.04 3.15 3.27 2jxfA4 PHE 10 HB3 0.02 0.10 0.32 -0.04 3.06 3.46 2jxfA4 PHE 10 HD2 -0.13 0.04 -0.04 -0.04 7.28 7.11 2jxfA4 PHE 10 HE2 -0.33 0.00 -0.03 -0.04 7.38 6.99 2jxfA4 PHE 10 HZ -0.07 0.01 -0.02 -0.04 7.32 7.20 2jxfA4 TRP 11 H 0.50 0.88 -0.07 -0.55 7.97 8.73 2jxfA4 TRP 11 HA 0.07 -0.03 0.39 -0.75 4.62 4.29 2jxfA4 TRP 11 HB2 0.17 0.24 0.23 -0.04 3.23 3.83 2jxfA4 TRP 11 HB3 0.09 0.03 0.06 -0.04 3.23 3.36 2jxfA4 TRP 11 HD1 0.13 -0.02 -0.06 -0.04 7.22 7.22 2jxfA4 TRP 11 HE1 0.07 -0.01 -0.01 -0.04 10.20 10.21 2jxfA4 TRP 11 HE3 0.07 -0.13 0.16 -0.04 7.59 7.65 2jxfA4 TRP 11 HZ2 -0.01 0.01 -0.01 -0.04 7.44 7.39 2jxfA4 TRP 11 HZ3 0.10 -0.00 -0.06 -0.04 7.13 7.12 2jxfA4 TRP 11 HH2 -0.05 0.02 -0.01 -0.04 7.19 7.11 2jxfA4 ALA 12 H 0.28 0.64 -0.11 -0.55 8.40 8.66 2jxfA4 ALA 12 HA 0.11 -0.01 0.41 -0.75 4.34 4.10 2jxfA4 ALA 12 HB3 0.01 0.04 0.15 -0.04 1.41 1.57 2jxfA4 LYS 13 H 0.10 0.51 -0.16 -0.55 8.42 8.31 2jxfA4 LYS 13 HA 0.16 0.00 0.45 -0.75 4.32 4.18 2jxfA4 LYS 13 HB2 0.05 0.05 0.15 -0.04 1.87 2.07 2jxfA4 LYS 13 HB3 -0.05 0.13 0.16 -0.04 1.79 1.98 2jxfA4 LYS 13 HG2 0.04 -0.04 -0.02 -0.04 1.46 1.41 2jxfA4 LYS 13 HG3 0.07 -0.02 0.05 -0.04 1.46 1.52 2jxfA4 LYS 13 HD2 -0.01 0.02 0.00 -0.04 1.69 1.66 2jxfA4 LYS 13 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 2jxfA4 LYS 13 HE2 0.05 -0.01 -0.00 -0.04 2.99 2.99 2jxfA4 LYS 13 HE3 0.05 0.02 -0.00 -0.04 2.99 3.01 2jxfA4 HIS 14 H 0.05 0.68 -0.05 -0.55 8.41 8.54 2jxfA4 HIS 14 HA -0.07 -0.00 0.44 -0.75 4.63 4.24 2jxfA4 HIS 14 HB2 -0.78 0.08 0.10 -0.04 3.26 2.62 2jxfA4 HIS 14 HB3 0.09 0.08 0.20 -0.04 3.20 3.53 2jxfA4 HIS 14 HD2 0.19 0.00 -0.19 -0.04 6.97 6.92 2jxfA4 HIS 14 HE1 -0.01 -0.00 -0.00 -0.04 7.75 7.69 2jxfA4 MET 15 H 0.49 0.87 -0.00 -0.55 8.47 9.28 2jxfA4 MET 15 HA 0.42 0.00 0.46 -0.75 4.52 4.65 2jxfA4 MET 15 HB2 0.25 0.12 0.14 -0.04 2.15 2.62 2jxfA4 MET 15 HB3 0.26 0.06 0.14 -0.04 2.03 2.44 2jxfA4 MET 15 HG2 0.14 -0.01 -0.02 -0.04 2.63 2.70 2jxfA4 MET 15 HG3 0.16 -0.04 0.09 -0.04 2.56 2.72 2jxfA4 MET 15 HE3 -0.20 -0.01 0.00 -0.04 2.10 1.86 2jxfA4 TRP 16 H 0.44 0.70 -0.05 -0.55 7.97 8.51 2jxfA4 TRP 16 HA 0.07 -0.02 0.43 -0.75 4.62 4.35 2jxfA4 TRP 16 HB2 0.05 0.28 0.23 -0.04 3.23 3.75 2jxfA4 TRP 16 HB3 0.03 0.04 0.08 -0.04 3.23 3.33 2jxfA4 TRP 16 HD1 0.02 0.00 -0.01 -0.04 7.22 7.19 2jxfA4 TRP 16 HE1 0.02 -0.00 -0.00 -0.04 10.20 10.17 2jxfA4 TRP 16 HE3 0.05 -0.01 -0.05 -0.04 7.59 7.54 2jxfA4 TRP 16 HZ2 0.01 0.00 -0.00 -0.04 7.44 7.41 2jxfA4 TRP 16 HZ3 0.03 -0.00 -0.01 -0.04 7.13 7.10 2jxfA4 TRP 16 HH2 0.02 0.00 -0.00 -0.04 7.19 7.16 2jxfA4 ASN 17 H 0.21 0.60 -0.29 -0.55 8.53 8.50 2jxfA4 ASN 17 HA -0.02 -0.02 0.43 -0.75 4.76 4.40 2jxfA4 ASN 17 HB2 -0.02 0.05 0.15 -0.04 2.88 3.01 2jxfA4 ASN 17 HB3 -0.09 0.17 0.27 -0.04 2.79 3.10 2jxfA4 ASN 17 HD21 -0.27 0.04 -0.01 -0.04 7.03 6.74 2jxfA4 ASN 17 HD22 -0.11 -0.04 -0.04 -0.04 7.74 7.51 2jxfA4 PHE 18 H 0.22 0.58 -0.14 -0.55 8.34 8.45 2jxfA4 PHE 18 HA -0.02 -0.02 0.41 -0.75 4.62 4.24 2jxfA4 PHE 18 HB2 0.11 0.03 0.19 -0.04 3.15 3.44 2jxfA4 PHE 18 HB3 0.11 0.27 0.27 -0.04 3.06 3.66 2jxfA4 PHE 18 HD2 0.06 0.02 -0.01 -0.04 7.28 7.32 2jxfA4 PHE 18 HE2 0.05 -0.01 -0.01 -0.04 7.38 7.37 2jxfA4 PHE 18 HZ 0.05 -0.00 -0.01 -0.04 7.32 7.31 2jxfA4 ILE 19 H 0.12 0.49 -0.25 -0.55 8.25 8.06 2jxfA4 ILE 19 HA -0.21 -0.03 0.43 -0.75 4.18 3.62 2jxfA4 ILE 19 HB -0.24 0.17 0.26 -0.04 1.89 2.05 2jxfA4 ILE 19 HG12 -0.11 -0.04 0.04 -0.04 1.49 1.34 2jxfA4 ILE 19 HG13 0.10 -0.05 0.03 -0.04 1.21 1.25 2jxfA4 ILE 19 HG23 -0.78 -0.02 -0.06 -0.04 0.93 0.03 2jxfA4 ILE 19 HD13 0.37 0.01 -0.07 -0.04 0.88 1.14 2jxfA4 SER 20 H -0.20 0.54 -0.14 -0.55 8.46 8.10 2jxfA4 SER 20 HA -0.19 -0.03 0.40 -0.75 4.49 3.91 2jxfA4 SER 20 HB2 -0.13 0.16 0.29 -0.04 3.95 4.23 2jxfA4 SER 20 HB3 -0.11 -0.03 0.01 -0.04 3.93 3.76 2jxfA4 GLY 21 H -0.16 0.49 -0.24 -0.55 8.43 7.98 2jxfA4 GLY 21 HA2 -0.06 0.02 0.44 -0.51 4.01 3.90 2jxfA4 GLY 21 HA3 -0.14 0.06 0.34 -0.51 4.01 3.76 2jxfA4 ILE 22 H -0.29 0.46 -0.03 -0.55 8.25 7.83 2jxfA4 ILE 22 HA -0.12 0.03 0.47 -0.75 4.18 3.80 2jxfA4 ILE 22 HB -0.29 0.11 0.21 -0.04 1.89 1.87 2jxfA4 ILE 22 HG12 -0.21 -0.03 0.03 -0.04 1.49 1.24 2jxfA4 ILE 22 HG13 -0.23 -0.02 0.02 -0.04 1.21 0.94 2jxfA4 ILE 22 HG23 -0.11 -0.01 -0.06 -0.04 0.93 0.70 2jxfA4 ILE 22 HD13 -0.96 -0.00 0.03 -0.04 0.88 -0.10 2jxfA4 GLN 23 H -0.15 0.77 -0.07 -0.55 8.47 8.48 2jxfA4 GLN 23 HA -0.10 -0.03 0.38 -0.75 4.36 3.86 2jxfA4 GLN 23 HB2 -0.18 0.25 0.11 -0.04 2.15 2.29 2jxfA4 GLN 23 HB3 -0.10 0.05 0.06 -0.04 2.02 1.99 2jxfA4 GLN 23 HG2 -0.10 -0.02 -0.03 -0.04 2.40 2.22 2jxfA4 GLN 23 HG3 -0.11 -0.04 0.06 -0.04 2.39 2.26 2jxfA4 GLN 23 HE21 -0.17 -0.01 -0.01 -0.04 6.97 6.74 2jxfA4 GLN 23 HE22 -0.31 -0.04 -0.03 -0.04 7.69 7.27 2jxfA4 TYR 24 H 0.04 0.57 -0.26 -0.55 8.29 8.08 2jxfA4 TYR 24 HA -0.07 -0.03 0.39 -0.75 4.56 4.10 2jxfA4 TYR 24 HB2 -0.08 -0.04 0.14 -0.04 3.06 3.04 2jxfA4 TYR 24 HB3 -0.09 0.22 0.25 -0.04 2.98 3.32 2jxfA4 TYR 24 HD2 -0.05 0.00 0.02 -0.04 7.15 7.08 2jxfA4 TYR 24 HE2 -0.03 -0.03 -0.00 -0.04 6.85 6.74 2jxfA4 LEU 25 H -0.01 0.40 -0.19 -0.55 8.37 8.02 2jxfA4 LEU 25 HA -0.32 0.26 0.15 -0.75 4.35 3.69 2jxfA4 LEU 25 HB2 -0.06 0.10 0.22 -0.04 1.64 1.86 2jxfA4 LEU 25 HB3 -0.08 -0.07 -0.04 -0.04 1.64 1.41 2jxfA4 LEU 25 HG -0.07 0.11 0.11 -0.04 1.64 1.74 2jxfA4 LEU 25 HD13 0.13 -0.01 0.04 -0.04 0.93 1.05 2jxfA4 LEU 25 HD23 -0.02 -0.03 0.03 -0.04 0.89 0.82 2jxfA4 ALA 26 H -0.11 0.62 -0.18 -0.55 8.40 8.19 2jxfA4 ALA 26 HA -0.08 -0.05 0.33 -0.75 4.34 3.79 2jxfA4 ALA 26 HB3 -0.08 0.04 0.10 -0.04 1.41 1.43 2jxfA4 GLY 27 H -0.13 0.38 -0.32 -0.55 8.43 7.81 2jxfA4 GLY 27 HA2 -0.08 0.07 0.70 -0.51 4.01 4.19 2jxfA4 GLY 27 HA3 -0.09 -0.02 0.28 -0.51 4.01 3.67 2jxfA4 LEU 28 H -0.28 0.41 -0.22 -0.55 8.37 7.74 2jxfA4 LEU 28 HA -0.17 0.02 0.71 -0.75 4.35 4.16 2jxfA4 LEU 28 HB2 -0.26 -0.05 -0.18 -0.04 1.64 1.11 2jxfA4 LEU 28 HB3 -0.77 0.06 0.17 -0.04 1.64 1.06 2jxfA4 LEU 28 HG -0.13 -0.02 0.03 -0.04 1.64 1.47 2jxfA4 LEU 28 HD13 -0.04 -0.01 -0.01 -0.04 0.93 0.82 2jxfA4 LEU 28 HD23 -0.18 -0.01 -0.04 -0.04 0.89 0.63 2jxfA4 SER 29 H -0.13 0.08 -0.04 -0.55 8.46 7.82 2jxfA4 SER 29 HA -0.14 0.09 0.75 -0.75 4.49 4.44 2jxfA4 SER 29 HB2 -0.06 -0.07 -0.03 -0.04 3.95 3.74 2jxfA4 SER 29 HB3 -0.09 0.06 0.03 -0.04 3.93 3.89 2jxfA4 THR 30 H -0.07 0.04 0.00 -0.55 8.28 7.70 2jxfA4 THR 30 HA -0.03 0.22 0.50 -0.75 4.39 4.32 2jxfA4 THR 30 HB -0.03 -0.01 0.01 -0.04 4.32 4.25 2jxfA4 THR 30 HG23 -0.02 0.00 0.03 -0.04 1.22 1.19