============================================================================= 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 -18.340 -1.726 2.160 -99.200 -91.000 TRP6 4 1.020 -17.360 -0.658 4.071 -99.200 -91.000 PHE 10 1.000 -7.284 5.051 1.753 -99.200 -91.000 TRP 11 1.040 -6.592 -0.941 3.847 -99.200 -91.000 TRP6 11 1.020 -5.945 -3.178 4.410 -99.200 -91.000 HIS 14 0.900 -2.399 3.072 4.401 -99.200 -91.000 TRP 16 1.040 2.811 -1.131 -4.586 -99.200 -91.000 TRP6 16 1.020 3.570 -3.364 -4.161 -99.200 -91.000 PHE 18 1.000 4.473 -0.778 6.427 -99.200 -91.000 TYR 24 0.840 15.090 4.683 -0.480 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxfA2 GLN 1 HA 0.15 -0.19 0.23 -0.75 4.36 3.79 2jxfA2 GLN 1 HB2 0.06 0.02 0.07 -0.04 2.15 2.26 2jxfA2 GLN 1 HB3 0.04 0.04 0.11 -0.04 2.02 2.17 2jxfA2 GLN 1 HG2 0.09 -0.19 0.01 -0.04 2.40 2.27 2jxfA2 GLN 1 HG3 0.05 0.04 0.00 -0.04 2.39 2.45 2jxfA2 GLN 1 HE21 0.02 0.02 -0.01 -0.04 6.97 6.96 2jxfA2 GLN 1 HE22 0.01 0.02 -0.04 -0.04 7.69 7.65 2jxfA2 THR 2 H 0.04 -0.11 0.03 -0.55 8.28 7.69 2jxfA2 THR 2 HA -0.06 0.27 0.73 -0.75 4.39 4.58 2jxfA2 THR 2 HB -0.27 -0.14 0.18 -0.04 4.32 4.05 2jxfA2 THR 2 HG23 -0.15 0.04 0.05 -0.04 1.22 1.12 2jxfA2 ASN 3 H -0.46 0.23 0.17 -0.55 8.53 7.92 2jxfA2 ASN 3 HA -0.16 0.16 0.58 -0.75 4.76 4.59 2jxfA2 ASN 3 HB2 -0.28 0.05 0.12 -0.04 2.88 2.73 2jxfA2 ASN 3 HB3 -0.33 0.06 0.12 -0.04 2.79 2.59 2jxfA2 ASN 3 HD21 -0.43 -0.00 -0.12 -0.04 7.03 6.44 2jxfA2 ASN 3 HD22 -1.50 0.04 -0.09 -0.04 7.74 6.15 2jxfA2 TRP 4 H -0.37 0.03 -0.16 -0.55 7.97 6.92 2jxfA2 TRP 4 HA -0.03 0.13 0.45 -0.75 4.62 4.42 2jxfA2 TRP 4 HB2 -0.02 -0.09 0.14 -0.04 3.23 3.21 2jxfA2 TRP 4 HB3 -0.04 0.11 0.03 -0.04 3.23 3.29 2jxfA2 TRP 4 HD1 -0.02 0.05 0.06 -0.04 7.22 7.26 2jxfA2 TRP 4 HE1 -0.02 0.07 0.02 -0.04 10.20 10.23 2jxfA2 TRP 4 HE3 -0.05 -0.02 0.00 -0.04 7.59 7.47 2jxfA2 TRP 4 HZ2 -0.03 0.04 0.01 -0.04 7.44 7.42 2jxfA2 TRP 4 HZ3 -0.06 0.03 -0.02 -0.04 7.13 7.05 2jxfA2 TRP 4 HH2 -0.04 0.04 -0.01 -0.04 7.19 7.15 2jxfA2 GLN 5 H 0.18 0.10 -0.12 -0.55 8.47 8.09 2jxfA2 GLN 5 HA 0.11 0.07 0.36 -0.75 4.36 4.16 2jxfA2 GLN 5 HB2 0.07 0.05 0.06 -0.04 2.15 2.28 2jxfA2 GLN 5 HB3 0.06 0.07 -0.05 -0.04 2.02 2.06 2jxfA2 GLN 5 HG2 0.10 -0.06 0.03 -0.04 2.40 2.43 2jxfA2 GLN 5 HG3 0.06 0.08 0.01 -0.04 2.39 2.50 2jxfA2 GLN 5 HE21 0.04 0.03 -0.01 -0.04 6.97 6.99 2jxfA2 GLN 5 HE22 0.04 0.02 0.00 -0.04 7.69 7.71 2jxfA2 LYS 6 H 0.05 0.12 -0.45 -0.55 8.42 7.58 2jxfA2 LYS 6 HA 0.07 0.06 0.41 -0.75 4.32 4.10 2jxfA2 LYS 6 HB2 -0.01 0.05 0.13 -0.04 1.87 2.00 2jxfA2 LYS 6 HB3 -0.02 0.10 0.11 -0.04 1.79 1.94 2jxfA2 LYS 6 HG2 0.01 -0.00 -0.02 -0.04 1.46 1.41 2jxfA2 LYS 6 HG3 0.03 -0.00 0.07 -0.04 1.46 1.51 2jxfA2 LYS 6 HD2 -0.02 0.02 0.01 -0.04 1.69 1.66 2jxfA2 LYS 6 HD3 -0.05 -0.02 0.01 -0.04 1.68 1.58 2jxfA2 LYS 6 HE2 0.00 0.00 0.00 -0.04 2.99 2.95 2jxfA2 LYS 6 HE3 -0.02 0.01 -0.00 -0.04 2.99 2.94 2jxfA2 LEU 7 H 0.12 0.55 -0.13 -0.55 8.37 8.36 2jxfA2 LEU 7 HA 0.28 0.01 0.48 -0.75 4.35 4.36 2jxfA2 LEU 7 HB2 0.15 0.09 0.18 -0.04 1.64 2.03 2jxfA2 LEU 7 HB3 0.26 0.08 0.20 -0.04 1.64 2.13 2jxfA2 LEU 7 HG 0.33 -0.03 0.08 -0.04 1.64 1.99 2jxfA2 LEU 7 HD13 0.25 -0.00 0.00 -0.04 0.93 1.14 2jxfA2 LEU 7 HD23 0.09 -0.02 -0.10 -0.04 0.89 0.82 2jxfA2 GLU 8 H 0.18 0.61 -0.08 -0.55 8.60 8.76 2jxfA2 GLU 8 HA 0.22 -0.00 0.40 -0.75 4.29 4.15 2jxfA2 GLU 8 HB2 0.12 0.10 0.21 -0.04 2.09 2.48 2jxfA2 GLU 8 HB3 0.11 0.01 -0.00 -0.04 1.99 2.07 2jxfA2 GLU 8 HG2 0.08 -0.02 0.05 -0.04 2.34 2.41 2jxfA2 GLU 8 HG3 0.05 -0.00 0.00 -0.04 2.34 2.35 2jxfA2 VAL 9 H 0.16 0.46 -0.21 -0.55 8.24 8.10 2jxfA2 VAL 9 HA 0.11 0.01 0.40 -0.75 4.13 3.89 2jxfA2 VAL 9 HB 0.14 0.19 0.18 -0.04 2.12 2.58 2jxfA2 VAL 9 HG13 0.09 -0.02 -0.02 -0.04 0.97 0.98 2jxfA2 VAL 9 HG23 0.07 -0.02 0.05 -0.04 0.95 1.01 2jxfA2 PHE 10 H 0.33 0.42 -0.23 -0.55 8.34 8.30 2jxfA2 PHE 10 HA 0.12 0.02 0.46 -0.75 4.62 4.46 2jxfA2 PHE 10 HB2 0.09 0.00 0.13 -0.04 3.15 3.33 2jxfA2 PHE 10 HB3 0.16 0.12 0.33 -0.04 3.06 3.61 2jxfA2 PHE 10 HD2 0.16 0.01 0.04 -0.04 7.28 7.45 2jxfA2 PHE 10 HE2 0.08 -0.00 -0.02 -0.04 7.38 7.40 2jxfA2 PHE 10 HZ -0.09 0.00 -0.02 -0.04 7.32 7.17 2jxfA2 TRP 11 H 0.44 0.99 0.10 -0.55 7.97 8.95 2jxfA2 TRP 11 HA -0.21 -0.02 0.42 -0.75 4.62 4.05 2jxfA2 TRP 11 HB2 0.13 0.19 0.13 -0.04 3.23 3.63 2jxfA2 TRP 11 HB3 0.05 0.03 0.06 -0.04 3.23 3.33 2jxfA2 TRP 11 HD1 0.09 -0.00 0.02 -0.04 7.22 7.28 2jxfA2 TRP 11 HE1 0.12 0.01 0.00 -0.04 10.20 10.28 2jxfA2 TRP 11 HE3 0.03 0.02 -0.06 -0.04 7.59 7.54 2jxfA2 TRP 11 HZ2 0.03 0.01 -0.01 -0.04 7.44 7.43 2jxfA2 TRP 11 HZ3 0.00 0.01 -0.02 -0.04 7.13 7.08 2jxfA2 TRP 11 HH2 -0.01 0.01 -0.01 -0.04 7.19 7.14 2jxfA2 ALA 12 H 0.21 0.74 -0.14 -0.55 8.40 8.68 2jxfA2 ALA 12 HA 0.04 -0.01 0.43 -0.75 4.34 4.06 2jxfA2 ALA 12 HB3 0.04 0.04 0.12 -0.04 1.41 1.56 2jxfA2 LYS 13 H 0.05 0.47 -0.17 -0.55 8.42 8.22 2jxfA2 LYS 13 HA 0.14 0.00 0.42 -0.75 4.32 4.13 2jxfA2 LYS 13 HB2 0.06 0.19 0.26 -0.04 1.87 2.34 2jxfA2 LYS 13 HB3 0.08 -0.04 0.03 -0.04 1.79 1.82 2jxfA2 LYS 13 HG2 0.09 -0.05 0.06 -0.04 1.46 1.52 2jxfA2 LYS 13 HG3 0.07 0.11 0.11 -0.04 1.46 1.71 2jxfA2 LYS 13 HD2 0.10 -0.01 0.02 -0.04 1.69 1.77 2jxfA2 LYS 13 HD3 0.08 -0.03 0.02 -0.04 1.68 1.71 2jxfA2 LYS 13 HE2 0.08 -0.03 -0.00 -0.04 2.99 2.99 2jxfA2 LYS 13 HE3 0.07 -0.00 0.01 -0.04 2.99 3.03 2jxfA2 HIS 14 H -0.11 0.59 -0.15 -0.55 8.41 8.20 2jxfA2 HIS 14 HA -0.15 0.01 0.43 -0.75 4.63 4.16 2jxfA2 HIS 14 HB2 -0.73 0.02 0.10 -0.04 3.26 2.61 2jxfA2 HIS 14 HB3 -0.57 0.09 0.26 -0.04 3.20 2.94 2jxfA2 HIS 14 HD2 -0.69 -0.01 -0.01 -0.04 6.97 6.21 2jxfA2 HIS 14 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.68 2jxfA2 MET 15 H -0.29 0.84 0.02 -0.55 8.47 8.49 2jxfA2 MET 15 HA -0.47 -0.00 0.46 -0.75 4.52 3.75 2jxfA2 MET 15 HB2 -0.51 0.22 0.20 -0.04 2.15 2.01 2jxfA2 MET 15 HB3 -0.10 0.02 0.11 -0.04 2.03 2.02 2jxfA2 MET 15 HG2 -0.25 -0.01 0.01 -0.04 2.63 2.33 2jxfA2 MET 15 HG3 -0.37 -0.05 0.08 -0.04 2.56 2.19 2jxfA2 MET 15 HE3 -0.82 -0.01 -0.02 -0.04 2.10 1.21 2jxfA2 TRP 16 H 0.17 0.82 -0.04 -0.55 7.97 8.37 2jxfA2 TRP 16 HA -0.05 -0.03 0.41 -0.75 4.62 4.20 2jxfA2 TRP 16 HB2 -0.04 0.19 0.17 -0.04 3.23 3.51 2jxfA2 TRP 16 HB3 -0.04 0.06 0.09 -0.04 3.23 3.31 2jxfA2 TRP 16 HD1 -0.01 0.01 -0.03 -0.04 7.22 7.15 2jxfA2 TRP 16 HE1 -0.00 0.01 -0.01 -0.04 10.20 10.15 2jxfA2 TRP 16 HE3 -0.03 -0.00 -0.01 -0.04 7.59 7.51 2jxfA2 TRP 16 HZ2 -0.00 0.01 -0.01 -0.04 7.44 7.40 2jxfA2 TRP 16 HZ3 -0.01 0.00 -0.01 -0.04 7.13 7.07 2jxfA2 TRP 16 HH2 -0.00 0.01 -0.01 -0.04 7.19 7.15 2jxfA2 ASN 17 H 0.04 0.48 -0.45 -0.55 8.53 8.06 2jxfA2 ASN 17 HA -0.08 -0.02 0.45 -0.75 4.76 4.36 2jxfA2 ASN 17 HB2 0.03 0.16 0.21 -0.04 2.88 3.23 2jxfA2 ASN 17 HB3 -0.04 0.20 0.22 -0.04 2.79 3.13 2jxfA2 ASN 17 HD21 -0.01 0.04 -0.14 -0.04 7.03 6.88 2jxfA2 ASN 17 HD22 0.00 -0.03 -0.03 -0.04 7.74 7.63 2jxfA2 PHE 18 H -0.03 0.46 -0.14 -0.55 8.34 8.09 2jxfA2 PHE 18 HA -0.15 -0.01 0.41 -0.75 4.62 4.11 2jxfA2 PHE 18 HB2 -0.31 0.03 0.20 -0.04 3.15 3.04 2jxfA2 PHE 18 HB3 -0.22 0.20 0.20 -0.04 3.06 3.20 2jxfA2 PHE 18 HD2 -0.15 0.01 -0.07 -0.04 7.28 7.04 2jxfA2 PHE 18 HE2 -0.08 -0.01 -0.00 -0.04 7.38 7.25 2jxfA2 PHE 18 HZ -0.06 -0.01 0.01 -0.04 7.32 7.22 2jxfA2 ILE 19 H -0.09 0.39 -0.31 -0.55 8.25 7.70 2jxfA2 ILE 19 HA -0.18 0.00 0.50 -0.75 4.18 3.74 2jxfA2 ILE 19 HB -0.53 0.12 0.23 -0.04 1.89 1.67 2jxfA2 ILE 19 HG12 -0.06 -0.03 0.01 -0.04 1.49 1.37 2jxfA2 ILE 19 HG13 0.04 -0.04 -0.03 -0.04 1.21 1.14 2jxfA2 ILE 19 HG23 -1.04 -0.02 -0.06 -0.04 0.93 -0.24 2jxfA2 ILE 19 HD13 0.25 0.02 -0.12 -0.04 0.88 0.99 2jxfA2 SER 20 H -0.41 0.71 0.01 -0.55 8.46 8.22 2jxfA2 SER 20 HA -0.36 -0.02 0.37 -0.75 4.49 3.74 2jxfA2 SER 20 HB2 -0.19 0.16 0.30 -0.04 3.95 4.17 2jxfA2 SER 20 HB3 -0.14 -0.05 0.02 -0.04 3.93 3.71 2jxfA2 GLY 21 H -0.19 0.50 -0.17 -0.55 8.43 8.03 2jxfA2 GLY 21 HA2 0.01 0.03 0.45 -0.51 4.01 3.99 2jxfA2 GLY 21 HA3 -0.14 0.06 0.31 -0.51 4.01 3.73 2jxfA2 ILE 22 H -0.26 0.37 -0.15 -0.55 8.25 7.67 2jxfA2 ILE 22 HA -0.20 -0.01 0.51 -0.75 4.18 3.73 2jxfA2 ILE 22 HB -0.20 0.12 0.24 -0.04 1.89 2.00 2jxfA2 ILE 22 HG12 -0.23 -0.05 0.06 -0.04 1.49 1.23 2jxfA2 ILE 22 HG13 -0.40 -0.01 0.10 -0.04 1.21 0.86 2jxfA2 ILE 22 HG23 -0.11 -0.02 -0.04 -0.04 0.93 0.72 2jxfA2 ILE 22 HD13 -0.40 -0.02 0.02 -0.04 0.88 0.44 2jxfA2 GLN 23 H -0.19 0.96 0.00 -0.55 8.47 8.69 2jxfA2 GLN 23 HA -0.10 -0.03 0.36 -0.75 4.36 3.84 2jxfA2 GLN 23 HB2 -0.14 -0.06 0.07 -0.04 2.15 1.98 2jxfA2 GLN 23 HB3 -0.27 0.14 0.07 -0.04 2.02 1.91 2jxfA2 GLN 23 HG2 -0.25 -0.09 0.07 -0.04 2.40 2.09 2jxfA2 GLN 23 HG3 -0.07 0.14 -0.09 -0.04 2.39 2.33 2jxfA2 GLN 23 HE21 -0.04 -0.01 -0.05 -0.04 6.97 6.83 2jxfA2 GLN 23 HE22 -0.02 -0.03 -0.04 -0.04 7.69 7.55 2jxfA2 TYR 24 H 0.00 0.30 -0.62 -0.55 8.29 7.42 2jxfA2 TYR 24 HA -0.07 0.07 0.57 -0.75 4.56 4.37 2jxfA2 TYR 24 HB2 -0.08 -0.04 0.08 -0.04 3.06 2.98 2jxfA2 TYR 24 HB3 -0.11 0.21 0.21 -0.04 2.98 3.25 2jxfA2 TYR 24 HD2 -0.07 -0.00 0.04 -0.04 7.15 7.08 2jxfA2 TYR 24 HE2 -0.05 -0.03 -0.01 -0.04 6.85 6.73 2jxfA2 LEU 25 H -0.29 0.42 0.08 -0.55 8.37 8.04 2jxfA2 LEU 25 HA -0.48 0.08 0.47 -0.75 4.35 3.66 2jxfA2 LEU 25 HB2 -0.29 0.08 0.25 -0.04 1.64 1.63 2jxfA2 LEU 25 HB3 -0.23 -0.01 -0.00 -0.04 1.64 1.35 2jxfA2 LEU 25 HG -0.30 -0.03 0.03 -0.04 1.64 1.30 2jxfA2 LEU 25 HD13 -0.34 0.00 0.02 -0.04 0.93 0.57 2jxfA2 LEU 25 HD23 -1.09 0.04 -0.00 -0.04 0.89 -0.21 2jxfA2 ALA 26 H -0.14 0.77 0.11 -0.55 8.40 8.59 2jxfA2 ALA 26 HA -0.08 0.01 0.34 -0.75 4.34 3.85 2jxfA2 ALA 26 HB3 -0.07 -0.02 0.03 -0.04 1.41 1.30 2jxfA2 GLY 27 H -0.06 0.20 -0.57 -0.55 8.43 7.46 2jxfA2 GLY 27 HA2 -0.02 0.00 0.45 -0.51 4.01 3.93 2jxfA2 GLY 27 HA3 -0.01 0.11 0.29 -0.51 4.01 3.90 2jxfA2 LEU 28 H -0.06 0.35 -0.44 -0.55 8.37 7.67 2jxfA2 LEU 28 HA -0.00 0.07 0.68 -0.75 4.35 4.35 2jxfA2 LEU 28 HB2 0.08 0.05 0.12 -0.04 1.64 1.85 2jxfA2 LEU 28 HB3 -0.09 0.02 0.25 -0.04 1.64 1.78 2jxfA2 LEU 28 HG 0.01 -0.07 0.10 -0.04 1.64 1.64 2jxfA2 LEU 28 HD13 0.09 -0.01 0.02 -0.04 0.93 1.00 2jxfA2 LEU 28 HD23 0.03 -0.02 0.10 -0.04 0.89 0.95 2jxfA2 SER 29 H -0.03 0.33 -0.59 -0.55 8.46 7.62 2jxfA2 SER 29 HA -0.05 0.06 0.56 -0.75 4.49 4.30 2jxfA2 SER 29 HB2 -0.03 0.05 0.14 -0.04 3.95 4.07 2jxfA2 SER 29 HB3 -0.03 -0.09 0.18 -0.04 3.93 3.94 2jxfA2 THR 30 H -0.03 0.45 -0.35 -0.55 8.28 7.80 2jxfA2 THR 30 HA -0.01 0.03 0.13 -0.75 4.39 3.78 2jxfA2 THR 30 HB -0.02 0.24 0.13 -0.04 4.32 4.63 2jxfA2 THR 30 HG23 -0.01 -0.02 0.03 -0.04 1.22 1.18