============================================================================= 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 -1.890 -4.134 -2.935 -99.200 -91.000 TRP6 10 1.020 -1.282 -3.198 -5.072 -99.200 -91.000 PHE 11 1.000 -0.682 5.098 -2.766 -99.200 -91.000 TRP 13 1.040 3.213 -4.375 1.754 -99.200 -91.000 TRP6 13 1.020 4.017 -4.317 4.027 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nr1A5 ASP 5 HA 0.01 0.08 0.20 -0.75 4.63 4.17 2nr1A5 ASP 5 HB2 0.00 0.10 0.10 -0.04 2.71 2.86 2nr1A5 ASP 5 HB3 0.00 -0.04 0.16 -0.04 2.70 2.78 2nr1A5 ALA 6 H 0.00 0.22 0.12 -0.55 8.40 8.20 2nr1A5 ALA 6 HA 0.01 0.08 0.22 -0.75 4.34 3.90 2nr1A5 ALA 6 HB3 0.00 0.04 0.10 -0.04 1.41 1.51 2nr1A5 LEU 7 H 0.00 0.17 -0.43 -0.55 8.37 7.56 2nr1A5 LEU 7 HA -0.00 0.10 0.49 -0.75 4.35 4.18 2nr1A5 LEU 7 HB2 -0.01 0.01 0.08 -0.04 1.64 1.69 2nr1A5 LEU 7 HB3 -0.00 0.06 0.05 -0.04 1.64 1.71 2nr1A5 LEU 7 HG -0.02 -0.02 -0.00 -0.04 1.64 1.56 2nr1A5 LEU 7 HD13 -0.03 -0.00 0.02 -0.04 0.93 0.88 2nr1A5 LEU 7 HD23 -0.02 0.02 -0.01 -0.04 0.89 0.84 2nr1A5 THR 8 H 0.01 0.29 -0.08 -0.55 8.28 7.96 2nr1A5 THR 8 HA 0.03 0.07 0.44 -0.75 4.39 4.17 2nr1A5 THR 8 HB 0.02 0.11 0.05 -0.04 4.32 4.46 2nr1A5 THR 8 HG23 0.03 0.00 0.00 -0.04 1.22 1.21 2nr1A5 LEU 9 H 0.03 0.40 -0.25 -0.55 8.37 8.00 2nr1A5 LEU 9 HA 0.05 0.07 0.43 -0.75 4.35 4.15 2nr1A5 LEU 9 HB2 0.02 0.18 0.01 -0.04 1.64 1.82 2nr1A5 LEU 9 HB3 0.03 0.01 -0.03 -0.04 1.64 1.61 2nr1A5 LEU 9 HG 0.02 -0.01 -0.03 -0.04 1.64 1.58 2nr1A5 LEU 9 HD13 0.03 -0.01 0.05 -0.04 0.93 0.97 2nr1A5 LEU 9 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.83 2nr1A5 SER 10 H 0.03 0.47 -0.33 -0.55 8.46 8.09 2nr1A5 SER 10 HA 0.06 0.04 0.51 -0.75 4.49 4.34 2nr1A5 SER 10 HB2 0.01 0.03 0.18 -0.04 3.95 4.14 2nr1A5 SER 10 HB3 0.01 0.04 0.31 -0.04 3.93 4.25 2nr1A5 SER 11 H 0.04 0.70 0.14 -0.55 8.46 8.79 2nr1A5 SER 11 HA 0.12 -0.00 0.33 -0.75 4.49 4.19 2nr1A5 SER 11 HB2 0.06 0.04 0.12 -0.04 3.95 4.12 2nr1A5 SER 11 HB3 0.07 -0.03 0.08 -0.04 3.93 4.00 2nr1A5 ALA 12 H 0.11 0.38 -0.71 -0.55 8.40 7.65 2nr1A5 ALA 12 HA 0.22 0.01 0.62 -0.75 4.34 4.43 2nr1A5 ALA 12 HB3 0.11 0.03 0.12 -0.04 1.41 1.62 2nr1A5 MET 13 H 0.13 0.56 0.09 -0.55 8.47 8.71 2nr1A5 MET 13 HA 0.12 -0.03 0.44 -0.75 4.52 4.30 2nr1A5 MET 13 HB2 0.07 0.04 0.20 -0.04 2.15 2.43 2nr1A5 MET 13 HB3 0.10 0.06 0.15 -0.04 2.03 2.30 2nr1A5 MET 13 HG2 0.07 -0.04 0.07 -0.04 2.63 2.70 2nr1A5 MET 13 HG3 0.06 -0.02 0.09 -0.04 2.56 2.65 2nr1A5 MET 13 HE3 -0.07 -0.00 -0.00 -0.04 2.10 1.99 2nr1A5 TRP 14 H 0.34 0.40 -0.73 -0.55 7.97 7.43 2nr1A5 TRP 14 HA 0.15 0.05 0.49 -0.75 4.62 4.55 2nr1A5 TRP 14 HB2 0.07 -0.00 0.00 -0.04 3.23 3.25 2nr1A5 TRP 14 HB3 0.11 0.19 0.08 -0.04 3.23 3.57 2nr1A5 TRP 14 HD1 0.04 -0.00 -0.02 -0.04 7.22 7.20 2nr1A5 TRP 14 HE1 0.09 -0.00 -0.01 -0.04 10.20 10.24 2nr1A5 TRP 14 HE3 0.11 0.07 -0.11 -0.04 7.59 7.62 2nr1A5 TRP 14 HZ2 0.08 0.00 -0.01 -0.04 7.44 7.47 2nr1A5 TRP 14 HZ3 0.07 0.00 -0.02 -0.04 7.13 7.13 2nr1A5 TRP 14 HH2 0.06 0.00 -0.01 -0.04 7.19 7.21 2nr1A5 PHE 15 H 0.41 0.48 -0.07 -0.55 8.34 8.60 2nr1A5 PHE 15 HA -0.01 0.04 0.46 -0.75 4.62 4.36 2nr1A5 PHE 15 HB2 0.15 0.05 0.18 -0.04 3.15 3.49 2nr1A5 PHE 15 HB3 0.09 0.11 0.24 -0.04 3.06 3.46 2nr1A5 PHE 15 HD2 0.01 -0.00 0.06 -0.04 7.28 7.30 2nr1A5 PHE 15 HE2 -0.00 0.00 -0.02 -0.04 7.38 7.32 2nr1A5 PHE 15 HZ -0.00 0.01 -0.02 -0.04 7.32 7.26 2nr1A5 SER 16 H 0.09 0.47 -0.07 -0.55 8.46 8.41 2nr1A5 SER 16 HA -0.35 0.03 0.38 -0.75 4.49 3.80 2nr1A5 SER 16 HB2 -0.04 -0.02 0.08 -0.04 3.95 3.93 2nr1A5 SER 16 HB3 -0.01 0.03 0.12 -0.04 3.93 4.02 2nr1A5 TRP 17 H 0.15 0.41 -0.35 -0.55 7.97 7.63 2nr1A5 TRP 17 HA -0.15 0.01 0.41 -0.75 4.62 4.13 2nr1A5 TRP 17 HB2 -0.09 0.12 0.16 -0.04 3.23 3.38 2nr1A5 TRP 17 HB3 -0.30 0.12 0.12 -0.04 3.23 3.12 2nr1A5 TRP 17 HD1 -0.20 0.02 -0.07 -0.04 7.22 6.93 2nr1A5 TRP 17 HE1 -0.04 -0.00 -0.01 -0.04 10.20 10.11 2nr1A5 TRP 17 HE3 -0.06 0.00 -0.00 -0.04 7.59 7.49 2nr1A5 TRP 17 HZ2 -0.02 0.00 -0.01 -0.04 7.44 7.37 2nr1A5 TRP 17 HZ3 -0.03 -0.00 -0.00 -0.04 7.13 7.05 2nr1A5 TRP 17 HH2 -0.02 0.01 -0.01 -0.04 7.19 7.13 2nr1A5 GLY 18 H -0.22 0.42 -0.36 -0.55 8.43 7.72 2nr1A5 GLY 18 HA2 -0.37 0.01 0.49 -0.51 4.01 3.63 2nr1A5 GLY 18 HA3 -0.34 0.07 0.35 -0.51 4.01 3.58 2nr1A5 VAL 19 H -0.32 0.43 -0.27 -0.55 8.24 7.53 2nr1A5 VAL 19 HA -0.19 0.06 0.65 -0.75 4.13 3.90 2nr1A5 VAL 19 HB -0.34 0.16 0.22 -0.04 2.12 2.12 2nr1A5 VAL 19 HG13 -0.19 -0.01 -0.07 -0.04 0.97 0.65 2nr1A5 VAL 19 HG23 -0.52 0.01 0.01 -0.04 0.95 0.41 2nr1A5 LEU 20 H -0.33 0.51 0.01 -0.55 8.37 8.01 2nr1A5 LEU 20 HA -0.27 0.03 0.29 -0.75 4.35 3.65 2nr1A5 LEU 20 HB2 -0.81 0.10 0.13 -0.04 1.64 1.02 2nr1A5 LEU 20 HB3 -0.49 -0.01 0.05 -0.04 1.64 1.15 2nr1A5 LEU 20 HG -0.26 0.15 0.15 -0.04 1.64 1.64 2nr1A5 LEU 20 HD13 -0.18 -0.02 -0.03 -0.04 0.93 0.66 2nr1A5 LEU 20 HD23 -0.17 -0.01 0.01 -0.04 0.89 0.68 2nr1A5 LEU 21 H -0.47 0.39 -0.49 -0.55 8.37 7.25 2nr1A5 LEU 21 HA -0.33 0.04 0.40 -0.75 4.35 3.70 2nr1A5 LEU 21 HB2 -0.39 0.20 0.19 -0.04 1.64 1.60 2nr1A5 LEU 21 HB3 -0.22 0.07 0.16 -0.04 1.64 1.61 2nr1A5 LEU 21 HG -0.12 -0.01 0.02 -0.04 1.64 1.48 2nr1A5 LEU 21 HD13 -0.11 -0.02 -0.10 -0.04 0.93 0.67 2nr1A5 LEU 21 HD23 -0.20 0.00 0.02 -0.04 0.89 0.66 2nr1A5 ASN 22 H -0.18 0.51 -0.01 -0.55 8.53 8.30 2nr1A5 ASN 22 HA -0.09 0.02 0.53 -0.75 4.76 4.46 2nr1A5 ASN 22 HB2 -0.06 -0.04 0.16 -0.04 2.88 2.89 2nr1A5 ASN 22 HB3 -0.08 0.03 0.18 -0.04 2.79 2.89 2nr1A5 ASN 22 HD21 -0.06 -0.03 -0.06 -0.04 7.03 6.84 2nr1A5 ASN 22 HD22 -0.05 -0.06 -0.09 -0.04 7.74 7.50 2nr1A5 SER 23 H -0.17 0.41 -0.68 -0.55 8.46 7.47 2nr1A5 SER 23 HA -0.09 0.02 0.54 -0.75 4.49 4.20 2nr1A5 SER 23 HB2 -0.14 0.08 -0.05 -0.04 3.95 3.79 2nr1A5 SER 23 HB3 -0.17 0.07 0.04 -0.04 3.93 3.83 2nr1A5 GLY 24 H -0.15 0.50 -0.21 -0.55 8.43 8.02 2nr1A5 GLY 24 HA2 -0.10 0.10 0.74 -0.51 4.01 4.24 2nr1A5 GLY 24 HA3 -0.13 0.05 0.33 -0.51 4.01 3.75 2nr1A5 ILE 25 H -0.09 0.35 -0.02 -0.55 8.25 7.94 2nr1A5 ILE 25 HA -0.05 0.13 0.79 -0.75 4.18 4.30 2nr1A5 ILE 25 HB -0.06 0.02 0.10 -0.04 1.89 1.92 2nr1A5 ILE 25 HG12 -0.04 -0.03 0.02 -0.04 1.49 1.39 2nr1A5 ILE 25 HG13 -0.07 -0.01 -0.04 -0.04 1.21 1.06 2nr1A5 ILE 25 HG23 -0.03 -0.01 -0.05 -0.04 0.93 0.80 2nr1A5 ILE 25 HD13 -0.06 0.03 -0.07 -0.04 0.88 0.74 2nr1A5 GLY 26 H -0.06 0.33 -0.16 -0.55 8.43 7.99 2nr1A5 GLY 26 HA2 -0.03 0.08 0.67 -0.51 4.01 4.22 2nr1A5 GLY 26 HA3 -0.04 0.03 0.30 -0.51 4.01 3.78 2nr1A5 GLU 27 H -0.06 0.32 -0.23 -0.55 8.60 8.08 2nr1A5 GLU 27 HA -0.04 0.16 0.59 -0.75 4.29 4.25 2nr1A5 GLU 27 HB2 -0.06 0.24 0.16 -0.04 2.09 2.39 2nr1A5 GLU 27 HB3 -0.04 -0.05 0.08 -0.04 1.99 1.93 2nr1A5 GLU 27 HG2 -0.04 -0.03 -0.28 -0.04 2.34 1.95 2nr1A5 GLU 27 HG3 -0.04 -0.03 -0.02 -0.04 2.34 2.21