============================================================================= 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. TRP 10 1.040 -1.143 -4.310 -1.285 -99.200 -91.000 TRP6 10 1.020 -1.604 -4.445 -3.648 -99.200 -91.000 PHE 11 1.000 -2.188 2.470 -3.716 -99.200 -91.000 TRP 13 1.040 2.120 -2.442 5.855 -99.200 -91.000 TRP6 13 1.020 2.515 -4.676 6.662 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nr1A9 ASP 5 HA -0.01 0.08 0.21 -0.75 4.63 4.15 2nr1A9 ASP 5 HB2 -0.01 0.09 0.10 -0.04 2.71 2.85 2nr1A9 ASP 5 HB3 -0.01 -0.10 0.18 -0.04 2.70 2.72 2nr1A9 ALA 6 H -0.02 0.21 0.12 -0.55 8.40 8.17 2nr1A9 ALA 6 HA -0.02 0.10 0.26 -0.75 4.34 3.92 2nr1A9 ALA 6 HB3 -0.02 0.04 0.09 -0.04 1.41 1.48 2nr1A9 LEU 7 H -0.02 0.16 -0.40 -0.55 8.37 7.57 2nr1A9 LEU 7 HA -0.02 0.10 0.45 -0.75 4.35 4.14 2nr1A9 LEU 7 HB2 -0.01 0.01 0.09 -0.04 1.64 1.69 2nr1A9 LEU 7 HB3 -0.01 0.06 0.04 -0.04 1.64 1.69 2nr1A9 LEU 7 HG -0.00 -0.03 0.07 -0.04 1.64 1.63 2nr1A9 LEU 7 HD13 -0.01 0.01 0.01 -0.04 0.93 0.89 2nr1A9 LEU 7 HD23 -0.00 0.02 -0.02 -0.04 0.89 0.84 2nr1A9 THR 8 H -0.02 0.28 -0.10 -0.55 8.28 7.89 2nr1A9 THR 8 HA -0.05 0.07 0.44 -0.75 4.39 4.09 2nr1A9 THR 8 HB -0.03 0.12 0.08 -0.04 4.32 4.45 2nr1A9 THR 8 HG23 -0.05 0.00 -0.03 -0.04 1.22 1.10 2nr1A9 LEU 9 H -0.02 0.38 -0.24 -0.55 8.37 7.94 2nr1A9 LEU 9 HA -0.02 0.07 0.46 -0.75 4.35 4.12 2nr1A9 LEU 9 HB2 -0.02 0.20 0.07 -0.04 1.64 1.85 2nr1A9 LEU 9 HB3 -0.02 0.00 -0.01 -0.04 1.64 1.57 2nr1A9 LEU 9 HG -0.01 -0.01 -0.02 -0.04 1.64 1.56 2nr1A9 LEU 9 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.90 2nr1A9 LEU 9 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 2nr1A9 SER 10 H -0.01 0.44 -0.35 -0.55 8.46 7.98 2nr1A9 SER 10 HA -0.01 0.05 0.49 -0.75 4.49 4.27 2nr1A9 SER 10 HB2 -0.03 0.01 0.16 -0.04 3.95 4.05 2nr1A9 SER 10 HB3 -0.01 0.04 0.29 -0.04 3.93 4.20 2nr1A9 SER 11 H 0.02 0.71 0.12 -0.55 8.46 8.76 2nr1A9 SER 11 HA 0.32 0.01 0.31 -0.75 4.49 4.37 2nr1A9 SER 11 HB2 -0.01 -0.02 0.04 -0.04 3.95 3.91 2nr1A9 SER 11 HB3 0.08 0.02 0.15 -0.04 3.93 4.13 2nr1A9 ALA 12 H -0.03 0.40 -0.53 -0.55 8.40 7.69 2nr1A9 ALA 12 HA -0.08 -0.01 0.44 -0.75 4.34 3.94 2nr1A9 ALA 12 HB3 -0.02 0.04 0.10 -0.04 1.41 1.49 2nr1A9 MET 13 H 0.04 0.49 -0.06 -0.55 8.47 8.39 2nr1A9 MET 13 HA 0.05 -0.02 0.46 -0.75 4.52 4.25 2nr1A9 MET 13 HB2 -0.01 0.17 0.25 -0.04 2.15 2.52 2nr1A9 MET 13 HB3 -0.08 -0.02 0.04 -0.04 2.03 1.93 2nr1A9 MET 13 HG2 -0.09 -0.02 0.06 -0.04 2.63 2.55 2nr1A9 MET 13 HG3 -0.03 -0.05 0.14 -0.04 2.56 2.58 2nr1A9 MET 13 HE3 0.00 -0.00 0.04 -0.04 2.10 2.09 2nr1A9 TRP 14 H 0.24 0.42 -0.55 -0.55 7.97 7.54 2nr1A9 TRP 14 HA -0.01 0.02 0.57 -0.75 4.62 4.45 2nr1A9 TRP 14 HB2 0.01 -0.03 0.01 -0.04 3.23 3.17 2nr1A9 TRP 14 HB3 0.10 0.17 0.14 -0.04 3.23 3.60 2nr1A9 TRP 14 HD1 0.08 -0.02 0.08 -0.04 7.22 7.33 2nr1A9 TRP 14 HE1 0.10 -0.00 -0.02 -0.04 10.20 10.24 2nr1A9 TRP 14 HE3 0.11 -0.01 -0.00 -0.04 7.59 7.65 2nr1A9 TRP 14 HZ2 0.06 0.00 -0.02 -0.04 7.44 7.45 2nr1A9 TRP 14 HZ3 0.10 -0.01 -0.02 -0.04 7.13 7.16 2nr1A9 TRP 14 HH2 0.07 -0.00 -0.01 -0.04 7.19 7.20 2nr1A9 PHE 15 H 0.30 0.54 -0.07 -0.55 8.34 8.57 2nr1A9 PHE 15 HA -0.29 0.01 0.44 -0.75 4.62 4.03 2nr1A9 PHE 15 HB2 -0.01 0.19 0.30 -0.04 3.15 3.58 2nr1A9 PHE 15 HB3 -0.04 -0.04 -0.00 -0.04 3.06 2.93 2nr1A9 PHE 15 HD2 -0.18 -0.00 -0.05 -0.04 7.28 7.00 2nr1A9 PHE 15 HE2 -0.14 -0.01 -0.03 -0.04 7.38 7.16 2nr1A9 PHE 15 HZ -0.08 -0.01 -0.02 -0.04 7.32 7.17 2nr1A9 SER 16 H 0.20 0.49 -0.06 -0.55 8.46 8.54 2nr1A9 SER 16 HA 0.12 0.02 0.39 -0.75 4.49 4.27 2nr1A9 SER 16 HB2 0.15 0.00 0.13 -0.04 3.95 4.19 2nr1A9 SER 16 HB3 0.20 0.16 0.18 -0.04 3.93 4.43 2nr1A9 TRP 17 H 0.41 0.36 -0.18 -0.55 7.97 8.02 2nr1A9 TRP 17 HA 0.01 0.01 0.49 -0.75 4.62 4.37 2nr1A9 TRP 17 HB2 0.17 0.14 0.12 -0.04 3.23 3.61 2nr1A9 TRP 17 HB3 0.10 -0.03 0.05 -0.04 3.23 3.31 2nr1A9 TRP 17 HD1 0.05 -0.12 -0.10 -0.04 7.22 7.02 2nr1A9 TRP 17 HE1 0.04 -0.01 0.00 -0.04 10.20 10.19 2nr1A9 TRP 17 HE3 0.11 0.01 0.01 -0.04 7.59 7.67 2nr1A9 TRP 17 HZ2 0.03 -0.01 0.01 -0.04 7.44 7.43 2nr1A9 TRP 17 HZ3 0.05 -0.00 0.00 -0.04 7.13 7.14 2nr1A9 TRP 17 HH2 0.03 -0.01 0.00 -0.04 7.19 7.18 2nr1A9 GLY 18 H 0.02 0.31 -0.53 -0.55 8.43 7.69 2nr1A9 GLY 18 HA2 -0.14 -0.01 0.57 -0.51 4.01 3.92 2nr1A9 GLY 18 HA3 -0.43 0.05 0.37 -0.51 4.01 3.49 2nr1A9 VAL 19 H -0.06 0.54 -0.23 -0.55 8.24 7.93 2nr1A9 VAL 19 HA -0.16 0.04 0.43 -0.75 4.13 3.69 2nr1A9 VAL 19 HB -0.02 0.18 0.25 -0.04 2.12 2.49 2nr1A9 VAL 19 HG13 -0.05 -0.02 -0.08 -0.04 0.97 0.78 2nr1A9 VAL 19 HG23 -0.09 0.05 -0.02 -0.04 0.95 0.85 2nr1A9 LEU 20 H -0.04 0.38 -0.00 -0.55 8.37 8.16 2nr1A9 LEU 20 HA -0.06 0.05 0.34 -0.75 4.35 3.91 2nr1A9 LEU 20 HB2 -0.13 0.09 0.15 -0.04 1.64 1.72 2nr1A9 LEU 20 HB3 -0.12 0.00 0.01 -0.04 1.64 1.49 2nr1A9 LEU 20 HG -0.06 -0.03 0.06 -0.04 1.64 1.56 2nr1A9 LEU 20 HD13 -0.13 0.02 0.02 -0.04 0.93 0.80 2nr1A9 LEU 20 HD23 -0.09 0.00 0.01 -0.04 0.89 0.77 2nr1A9 LEU 21 H -0.05 0.43 -0.35 -0.55 8.37 7.84 2nr1A9 LEU 21 HA -0.04 0.02 0.47 -0.75 4.35 4.05 2nr1A9 LEU 21 HB2 0.01 -0.01 0.12 -0.04 1.64 1.71 2nr1A9 LEU 21 HB3 -0.04 0.13 0.20 -0.04 1.64 1.89 2nr1A9 LEU 21 HG -0.02 -0.08 -0.07 -0.04 1.64 1.44 2nr1A9 LEU 21 HD13 0.06 -0.01 -0.00 -0.04 0.93 0.93 2nr1A9 LEU 21 HD23 -0.08 0.03 -0.15 -0.04 0.89 0.64 2nr1A9 ASN 22 H -0.10 0.57 -0.20 -0.55 8.53 8.25 2nr1A9 ASN 22 HA -0.07 0.01 0.55 -0.75 4.76 4.50 2nr1A9 ASN 22 HB2 -0.13 0.15 0.22 -0.04 2.88 3.08 2nr1A9 ASN 22 HB3 -0.10 -0.07 0.10 -0.04 2.79 2.68 2nr1A9 ASN 22 HD21 -0.08 -0.03 0.05 -0.04 7.03 6.93 2nr1A9 ASN 22 HD22 -0.11 -0.02 0.00 -0.04 7.74 7.57 2nr1A9 SER 23 H -0.07 0.37 -0.43 -0.55 8.46 7.78 2nr1A9 SER 23 HA -0.05 0.05 0.50 -0.75 4.49 4.25 2nr1A9 SER 23 HB2 -0.05 0.12 0.17 -0.04 3.95 4.14 2nr1A9 SER 23 HB3 -0.04 -0.04 0.05 -0.04 3.93 3.85 2nr1A9 GLY 24 H -0.05 0.41 -0.30 -0.55 8.43 7.94 2nr1A9 GLY 24 HA2 -0.03 0.11 0.86 -0.51 4.01 4.44 2nr1A9 GLY 24 HA3 -0.04 0.05 0.33 -0.51 4.01 3.84 2nr1A9 ILE 25 H -0.04 0.37 -0.04 -0.55 8.25 7.99 2nr1A9 ILE 25 HA -0.02 0.14 0.82 -0.75 4.18 4.37 2nr1A9 ILE 25 HB -0.03 0.04 0.13 -0.04 1.89 1.98 2nr1A9 ILE 25 HG12 -0.02 0.13 0.06 -0.04 1.49 1.62 2nr1A9 ILE 25 HG13 -0.02 -0.05 0.02 -0.04 1.21 1.12 2nr1A9 ILE 25 HG23 -0.02 -0.02 0.02 -0.04 0.93 0.88 2nr1A9 ILE 25 HD13 -0.01 -0.01 0.00 -0.04 0.88 0.83 2nr1A9 GLY 26 H -0.03 0.31 -0.15 -0.55 8.43 8.01 2nr1A9 GLY 26 HA2 -0.02 0.18 0.86 -0.51 4.01 4.51 2nr1A9 GLY 26 HA3 -0.03 0.02 0.32 -0.51 4.01 3.81 2nr1A9 GLU 27 H -0.03 0.03 -0.55 -0.55 8.60 7.50 2nr1A9 GLU 27 HA -0.02 0.11 0.54 -0.75 4.29 4.16 2nr1A9 GLU 27 HB2 -0.03 -0.09 -0.08 -0.04 2.09 1.85 2nr1A9 GLU 27 HB3 -0.03 -0.01 0.11 -0.04 1.99 2.03 2nr1A9 GLU 27 HG2 -0.02 -0.07 0.01 -0.04 2.34 2.22 2nr1A9 GLU 27 HG3 -0.02 0.02 0.09 -0.04 2.34 2.39