============================================================================= 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 -2.703 -4.566 -1.938 -99.200 -91.000 TRP6 10 1.020 -3.175 -5.368 -4.157 -99.200 -91.000 PHE 11 1.000 -2.638 3.589 -4.404 -99.200 -91.000 TRP 13 1.040 0.872 -2.078 4.943 -99.200 -91.000 TRP6 13 1.020 1.936 -3.968 5.986 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nr1A6 ASP 5 HA -0.02 0.08 0.19 -0.75 4.63 4.13 2nr1A6 ASP 5 HB2 -0.03 0.01 0.14 -0.04 2.71 2.79 2nr1A6 ASP 5 HB3 -0.03 -0.01 0.18 -0.04 2.70 2.80 2nr1A6 ALA 6 H -0.04 0.21 0.13 -0.55 8.40 8.15 2nr1A6 ALA 6 HA -0.05 0.10 0.27 -0.75 4.34 3.90 2nr1A6 ALA 6 HB3 -0.06 0.04 0.10 -0.04 1.41 1.45 2nr1A6 LEU 7 H -0.05 0.14 -0.32 -0.55 8.37 7.59 2nr1A6 LEU 7 HA -0.09 0.10 0.46 -0.75 4.35 4.06 2nr1A6 LEU 7 HB2 -0.04 0.01 0.10 -0.04 1.64 1.66 2nr1A6 LEU 7 HB3 -0.04 0.06 0.03 -0.04 1.64 1.66 2nr1A6 LEU 7 HG -0.08 -0.01 0.07 -0.04 1.64 1.58 2nr1A6 LEU 7 HD13 -0.05 0.01 0.01 -0.04 0.93 0.86 2nr1A6 LEU 7 HD23 -0.03 0.01 -0.04 -0.04 0.89 0.80 2nr1A6 THR 8 H -0.03 0.24 -0.09 -0.55 8.28 7.85 2nr1A6 THR 8 HA -0.02 0.06 0.53 -0.75 4.39 4.20 2nr1A6 THR 8 HB -0.02 0.12 0.09 -0.04 4.32 4.47 2nr1A6 THR 8 HG23 -0.02 0.00 -0.04 -0.04 1.22 1.13 2nr1A6 LEU 9 H -0.04 0.46 -0.25 -0.55 8.37 8.00 2nr1A6 LEU 9 HA -0.01 0.06 0.41 -0.75 4.35 4.06 2nr1A6 LEU 9 HB2 -0.02 0.11 0.03 -0.04 1.64 1.72 2nr1A6 LEU 9 HB3 -0.04 -0.06 0.07 -0.04 1.64 1.57 2nr1A6 LEU 9 HG -0.02 -0.02 -0.04 -0.04 1.64 1.52 2nr1A6 LEU 9 HD13 -0.04 -0.00 -0.16 -0.04 0.93 0.69 2nr1A6 LEU 9 HD23 0.00 -0.00 0.05 -0.04 0.89 0.90 2nr1A6 SER 10 H -0.08 0.54 -0.27 -0.55 8.46 8.11 2nr1A6 SER 10 HA -0.13 0.04 0.46 -0.75 4.49 4.11 2nr1A6 SER 10 HB2 -0.18 -0.02 0.16 -0.04 3.95 3.86 2nr1A6 SER 10 HB3 -0.19 0.05 0.30 -0.04 3.93 4.06 2nr1A6 SER 11 H -0.09 0.65 0.13 -0.55 8.46 8.61 2nr1A6 SER 11 HA 0.12 -0.01 0.35 -0.75 4.49 4.20 2nr1A6 SER 11 HB2 0.01 0.24 0.21 -0.04 3.95 4.36 2nr1A6 SER 11 HB3 0.11 -0.01 -0.01 -0.04 3.93 3.98 2nr1A6 ALA 12 H 0.04 0.44 -0.59 -0.55 8.40 7.75 2nr1A6 ALA 12 HA 0.12 -0.03 0.46 -0.75 4.34 4.13 2nr1A6 ALA 12 HB3 0.05 0.05 0.13 -0.04 1.41 1.60 2nr1A6 MET 13 H 0.08 0.56 -0.01 -0.55 8.47 8.55 2nr1A6 MET 13 HA 0.24 -0.04 0.43 -0.75 4.52 4.39 2nr1A6 MET 13 HB2 -0.22 -0.08 0.13 -0.04 2.15 1.95 2nr1A6 MET 13 HB3 -0.02 0.03 0.18 -0.04 2.03 2.17 2nr1A6 MET 13 HG2 -0.09 -0.08 0.23 -0.04 2.63 2.65 2nr1A6 MET 13 HG3 0.03 0.02 -0.00 -0.04 2.56 2.57 2nr1A6 MET 13 HE3 -0.18 -0.01 -0.12 -0.04 2.10 1.75 2nr1A6 TRP 14 H 0.34 0.40 -0.62 -0.55 7.97 7.55 2nr1A6 TRP 14 HA 0.06 0.02 0.43 -0.75 4.62 4.38 2nr1A6 TRP 14 HB2 0.10 0.06 0.13 -0.04 3.23 3.48 2nr1A6 TRP 14 HB3 0.07 -0.01 -0.01 -0.04 3.23 3.24 2nr1A6 TRP 14 HD1 -0.06 -0.01 -0.16 -0.04 7.22 6.95 2nr1A6 TRP 14 HE1 -0.05 -0.01 -0.04 -0.04 10.20 10.05 2nr1A6 TRP 14 HE3 0.03 0.01 -0.01 -0.04 7.59 7.58 2nr1A6 TRP 14 HZ2 -0.02 -0.00 -0.02 -0.04 7.44 7.36 2nr1A6 TRP 14 HZ3 0.01 -0.00 -0.01 -0.04 7.13 7.08 2nr1A6 TRP 14 HH2 -0.01 -0.00 -0.01 -0.04 7.19 7.13 2nr1A6 PHE 15 H 0.52 0.51 -0.07 -0.55 8.34 8.75 2nr1A6 PHE 15 HA 0.11 0.07 0.53 -0.75 4.62 4.58 2nr1A6 PHE 15 HB2 0.13 0.14 0.27 -0.04 3.15 3.64 2nr1A6 PHE 15 HB3 0.09 -0.02 0.05 -0.04 3.06 3.14 2nr1A6 PHE 15 HD2 0.11 0.08 0.01 -0.04 7.28 7.44 2nr1A6 PHE 15 HE2 0.08 -0.01 -0.02 -0.04 7.38 7.39 2nr1A6 PHE 15 HZ 0.06 -0.01 -0.01 -0.04 7.32 7.31 2nr1A6 SER 16 H 0.34 0.50 0.08 -0.55 8.46 8.83 2nr1A6 SER 16 HA 0.15 0.03 0.36 -0.75 4.49 4.28 2nr1A6 SER 16 HB2 0.32 0.09 0.17 -0.04 3.95 4.50 2nr1A6 SER 16 HB3 0.22 0.01 -0.02 -0.04 3.93 4.11 2nr1A6 TRP 17 H 0.57 0.57 -0.11 -0.55 7.97 8.45 2nr1A6 TRP 17 HA 0.02 -0.01 0.54 -0.75 4.62 4.41 2nr1A6 TRP 17 HB2 0.09 0.26 0.15 -0.04 3.23 3.69 2nr1A6 TRP 17 HB3 0.01 -0.06 0.02 -0.04 3.23 3.16 2nr1A6 TRP 17 HD1 0.08 -0.03 0.11 -0.04 7.22 7.34 2nr1A6 TRP 17 HE1 0.05 -0.02 0.02 -0.04 10.20 10.21 2nr1A6 TRP 17 HE3 0.03 -0.00 0.01 -0.04 7.59 7.59 2nr1A6 TRP 17 HZ2 0.03 -0.01 0.01 -0.04 7.44 7.43 2nr1A6 TRP 17 HZ3 0.03 -0.00 0.00 -0.04 7.13 7.11 2nr1A6 TRP 17 HH2 0.03 -0.00 0.00 -0.04 7.19 7.17 2nr1A6 GLY 18 H 0.15 0.27 -0.61 -0.55 8.43 7.69 2nr1A6 GLY 18 HA2 -0.10 -0.05 0.49 -0.51 4.01 3.84 2nr1A6 GLY 18 HA3 -0.15 0.14 0.40 -0.51 4.01 3.89 2nr1A6 VAL 19 H 0.02 0.55 -0.19 -0.55 8.24 8.08 2nr1A6 VAL 19 HA -0.04 0.06 0.49 -0.75 4.13 3.89 2nr1A6 VAL 19 HB 0.02 0.12 0.20 -0.04 2.12 2.43 2nr1A6 VAL 19 HG13 -0.01 -0.02 -0.10 -0.04 0.97 0.81 2nr1A6 VAL 19 HG23 0.04 0.02 0.00 -0.04 0.95 0.97 2nr1A6 LEU 20 H -0.05 0.50 -0.02 -0.55 8.37 8.26 2nr1A6 LEU 20 HA -0.09 0.01 0.36 -0.75 4.35 3.88 2nr1A6 LEU 20 HB2 -0.20 0.11 0.24 -0.04 1.64 1.74 2nr1A6 LEU 20 HB3 -0.20 -0.01 0.01 -0.04 1.64 1.40 2nr1A6 LEU 20 HG -0.14 -0.00 0.08 -0.04 1.64 1.53 2nr1A6 LEU 20 HD13 -0.47 -0.00 -0.00 -0.04 0.93 0.42 2nr1A6 LEU 20 HD23 -0.16 -0.01 0.02 -0.04 0.89 0.70 2nr1A6 LEU 21 H -0.05 0.54 -0.11 -0.55 8.37 8.21 2nr1A6 LEU 21 HA -0.04 0.02 0.51 -0.75 4.35 4.08 2nr1A6 LEU 21 HB2 -0.03 -0.03 0.02 -0.04 1.64 1.56 2nr1A6 LEU 21 HB3 -0.00 -0.02 0.11 -0.04 1.64 1.69 2nr1A6 LEU 21 HG -0.04 0.06 0.13 -0.04 1.64 1.75 2nr1A6 LEU 21 HD13 -0.09 0.04 0.00 -0.04 0.93 0.84 2nr1A6 LEU 21 HD23 0.01 -0.06 -0.07 -0.04 0.89 0.73 2nr1A6 ASN 22 H -0.06 0.52 -0.22 -0.55 8.53 8.23 2nr1A6 ASN 22 HA -0.05 -0.03 0.36 -0.75 4.76 4.29 2nr1A6 ASN 22 HB2 -0.08 0.09 0.18 -0.04 2.88 3.03 2nr1A6 ASN 22 HB3 -0.06 0.03 0.12 -0.04 2.79 2.84 2nr1A6 ASN 22 HD21 -0.04 0.01 0.02 -0.04 7.03 6.97 2nr1A6 ASN 22 HD22 -0.04 -0.07 -0.01 -0.04 7.74 7.58 2nr1A6 SER 23 H -0.05 0.49 -0.53 -0.55 8.46 7.83 2nr1A6 SER 23 HA -0.03 -0.03 0.31 -0.75 4.49 3.99 2nr1A6 SER 23 HB2 -0.03 -0.08 0.04 -0.04 3.95 3.84 2nr1A6 SER 23 HB3 -0.05 0.21 0.19 -0.04 3.93 4.25 2nr1A6 GLY 24 H -0.04 0.43 -0.14 -0.55 8.43 8.14 2nr1A6 GLY 24 HA2 -0.03 0.06 0.56 -0.51 4.01 4.08 2nr1A6 GLY 24 HA3 -0.03 -0.01 0.33 -0.51 4.01 3.78 2nr1A6 ILE 25 H -0.03 0.45 -0.19 -0.55 8.25 7.93 2nr1A6 ILE 25 HA -0.02 0.07 0.70 -0.75 4.18 4.17 2nr1A6 ILE 25 HB -0.04 0.04 0.07 -0.04 1.89 1.93 2nr1A6 ILE 25 HG12 -0.03 -0.06 0.00 -0.04 1.49 1.37 2nr1A6 ILE 25 HG13 -0.03 -0.04 -0.07 -0.04 1.21 1.03 2nr1A6 ILE 25 HG23 -0.03 -0.02 -0.03 -0.04 0.93 0.80 2nr1A6 ILE 25 HD13 -0.04 -0.03 -0.13 -0.04 0.88 0.64 2nr1A6 GLY 26 H -0.03 0.60 -0.27 -0.55 8.43 8.19 2nr1A6 GLY 26 HA2 -0.02 0.01 0.36 -0.51 4.01 3.84 2nr1A6 GLY 26 HA3 -0.02 -0.02 0.39 -0.51 4.01 3.85 2nr1A6 GLU 27 H -0.02 0.39 0.07 -0.55 8.60 8.49 2nr1A6 GLU 27 HA -0.02 0.07 0.27 -0.75 4.29 3.85 2nr1A6 GLU 27 HB2 -0.02 0.11 0.26 -0.04 2.09 2.39 2nr1A6 GLU 27 HB3 -0.02 -0.01 0.13 -0.04 1.99 2.05 2nr1A6 GLU 27 HG2 -0.01 -0.00 0.06 -0.04 2.34 2.34 2nr1A6 GLU 27 HG3 -0.02 -0.03 0.05 -0.04 2.34 2.30