============================================================================= 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 -1.656 -5.565 0.174 -99.200 -91.000 TRP6 10 1.020 -0.976 -6.460 2.309 -99.200 -91.000 PHE 11 1.000 -0.520 4.087 -1.698 -99.200 -91.000 TRP 13 1.040 2.672 -3.088 5.434 -99.200 -91.000 TRP6 13 1.020 3.721 -5.229 5.776 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nr1A4 ASP 5 HA -0.00 0.08 0.20 -0.75 4.63 4.15 2nr1A4 ASP 5 HB2 -0.00 0.10 0.10 -0.04 2.71 2.86 2nr1A4 ASP 5 HB3 -0.01 -0.08 0.17 -0.04 2.70 2.74 2nr1A4 ALA 6 H -0.01 0.22 0.12 -0.55 8.40 8.19 2nr1A4 ALA 6 HA -0.01 0.09 0.25 -0.75 4.34 3.92 2nr1A4 ALA 6 HB3 -0.02 0.04 0.11 -0.04 1.41 1.50 2nr1A4 LEU 7 H -0.01 0.17 -0.42 -0.55 8.37 7.57 2nr1A4 LEU 7 HA -0.01 0.09 0.48 -0.75 4.35 4.16 2nr1A4 LEU 7 HB2 -0.01 0.01 0.08 -0.04 1.64 1.69 2nr1A4 LEU 7 HB3 0.00 0.08 0.02 -0.04 1.64 1.70 2nr1A4 LEU 7 HG -0.00 -0.03 0.07 -0.04 1.64 1.64 2nr1A4 LEU 7 HD13 -0.01 0.01 0.00 -0.04 0.93 0.89 2nr1A4 LEU 7 HD23 0.00 0.02 -0.02 -0.04 0.89 0.85 2nr1A4 THR 8 H 0.00 0.31 -0.13 -0.55 8.28 7.92 2nr1A4 THR 8 HA 0.02 0.09 0.49 -0.75 4.39 4.24 2nr1A4 THR 8 HB -0.00 0.02 0.11 -0.04 4.32 4.40 2nr1A4 THR 8 HG23 -0.00 0.03 -0.04 -0.04 1.22 1.17 2nr1A4 LEU 9 H 0.01 0.37 -0.26 -0.55 8.37 7.95 2nr1A4 LEU 9 HA 0.02 0.06 0.33 -0.75 4.35 4.01 2nr1A4 LEU 9 HB2 0.00 0.14 0.02 -0.04 1.64 1.76 2nr1A4 LEU 9 HB3 0.00 0.02 0.06 -0.04 1.64 1.68 2nr1A4 LEU 9 HG 0.01 0.01 0.02 -0.04 1.64 1.64 2nr1A4 LEU 9 HD13 0.00 -0.00 -0.04 -0.04 0.93 0.85 2nr1A4 LEU 9 HD23 0.02 0.00 -0.04 -0.04 0.89 0.82 2nr1A4 SER 10 H 0.01 0.52 -0.28 -0.55 8.46 8.17 2nr1A4 SER 10 HA 0.01 0.05 0.48 -0.75 4.49 4.28 2nr1A4 SER 10 HB2 -0.07 -0.03 0.09 -0.04 3.95 3.89 2nr1A4 SER 10 HB3 -0.03 0.26 0.23 -0.04 3.93 4.35 2nr1A4 SER 11 H 0.04 0.55 0.11 -0.55 8.46 8.61 2nr1A4 SER 11 HA 0.19 -0.01 0.33 -0.75 4.49 4.24 2nr1A4 SER 11 HB2 0.07 0.08 0.14 -0.04 3.95 4.19 2nr1A4 SER 11 HB3 0.13 -0.04 0.06 -0.04 3.93 4.04 2nr1A4 ALA 12 H 0.09 0.39 -0.78 -0.55 8.40 7.54 2nr1A4 ALA 12 HA 0.14 -0.00 0.55 -0.75 4.34 4.28 2nr1A4 ALA 12 HB3 0.06 0.06 0.13 -0.04 1.41 1.61 2nr1A4 MET 13 H 0.12 0.53 0.11 -0.55 8.47 8.69 2nr1A4 MET 13 HA 0.16 -0.02 0.39 -0.75 4.52 4.30 2nr1A4 MET 13 HB2 0.09 0.11 0.23 -0.04 2.15 2.54 2nr1A4 MET 13 HB3 0.13 -0.03 0.03 -0.04 2.03 2.12 2nr1A4 MET 13 HG2 0.08 -0.04 0.09 -0.04 2.63 2.72 2nr1A4 MET 13 HG3 0.05 0.01 0.10 -0.04 2.56 2.68 2nr1A4 MET 13 HE3 0.04 -0.00 0.03 -0.04 2.10 2.13 2nr1A4 TRP 14 H 0.34 0.50 -0.58 -0.55 7.97 7.69 2nr1A4 TRP 14 HA -0.02 0.05 0.67 -0.75 4.62 4.57 2nr1A4 TRP 14 HB2 0.01 0.04 -0.03 -0.04 3.23 3.21 2nr1A4 TRP 14 HB3 0.06 0.09 -0.02 -0.04 3.23 3.32 2nr1A4 TRP 14 HD1 0.04 0.01 -0.04 -0.04 7.22 7.18 2nr1A4 TRP 14 HE1 0.02 0.00 -0.02 -0.04 10.20 10.16 2nr1A4 TRP 14 HE3 -0.21 0.03 -0.12 -0.04 7.59 7.25 2nr1A4 TRP 14 HZ2 -0.03 0.00 -0.01 -0.04 7.44 7.36 2nr1A4 TRP 14 HZ3 -0.60 0.00 -0.02 -0.04 7.13 6.48 2nr1A4 TRP 14 HH2 -0.34 0.00 -0.01 -0.04 7.19 6.80 2nr1A4 PHE 15 H 0.37 0.51 -0.05 -0.55 8.34 8.62 2nr1A4 PHE 15 HA 0.06 -0.01 0.44 -0.75 4.62 4.35 2nr1A4 PHE 15 HB2 0.08 0.08 0.20 -0.04 3.15 3.47 2nr1A4 PHE 15 HB3 0.08 0.16 0.32 -0.04 3.06 3.58 2nr1A4 PHE 15 HD2 0.04 0.01 -0.08 -0.04 7.28 7.22 2nr1A4 PHE 15 HE2 0.02 0.00 -0.05 -0.04 7.38 7.31 2nr1A4 PHE 15 HZ 0.01 0.01 -0.04 -0.04 7.32 7.25 2nr1A4 SER 16 H 0.27 0.48 -0.14 -0.55 8.46 8.52 2nr1A4 SER 16 HA 0.01 0.02 0.35 -0.75 4.49 4.11 2nr1A4 SER 16 HB2 0.24 0.09 0.06 -0.04 3.95 4.30 2nr1A4 SER 16 HB3 0.14 -0.03 0.07 -0.04 3.93 4.07 2nr1A4 TRP 17 H 0.13 0.32 -0.36 -0.55 7.97 7.52 2nr1A4 TRP 17 HA -0.25 0.01 0.58 -0.75 4.62 4.20 2nr1A4 TRP 17 HB2 -0.74 0.17 0.17 -0.04 3.23 2.79 2nr1A4 TRP 17 HB3 -0.64 -0.03 0.01 -0.04 3.23 2.54 2nr1A4 TRP 17 HD1 -0.11 -0.05 -0.06 -0.04 7.22 6.96 2nr1A4 TRP 17 HE1 -0.04 -0.01 0.00 -0.04 10.20 10.12 2nr1A4 TRP 17 HE3 -0.45 0.01 0.01 -0.04 7.59 7.12 2nr1A4 TRP 17 HZ2 -0.01 -0.00 0.01 -0.04 7.44 7.39 2nr1A4 TRP 17 HZ3 -0.07 -0.00 0.00 -0.04 7.13 7.02 2nr1A4 TRP 17 HH2 -0.01 -0.00 0.00 -0.04 7.19 7.14 2nr1A4 GLY 18 H -0.23 0.42 -0.28 -0.55 8.43 7.80 2nr1A4 GLY 18 HA2 -0.21 0.00 0.56 -0.51 4.01 3.85 2nr1A4 GLY 18 HA3 -0.25 0.03 0.38 -0.51 4.01 3.65 2nr1A4 VAL 19 H -0.39 0.40 -0.45 -0.55 8.24 7.25 2nr1A4 VAL 19 HA -0.31 0.07 0.58 -0.75 4.13 3.71 2nr1A4 VAL 19 HB -0.23 0.18 0.23 -0.04 2.12 2.26 2nr1A4 VAL 19 HG13 -0.10 -0.02 -0.09 -0.04 0.97 0.73 2nr1A4 VAL 19 HG23 -0.73 0.05 -0.05 -0.04 0.95 0.17 2nr1A4 LEU 20 H -0.23 0.41 0.07 -0.55 8.37 8.07 2nr1A4 LEU 20 HA -0.16 0.04 0.31 -0.75 4.35 3.79 2nr1A4 LEU 20 HB2 -0.25 0.00 0.06 -0.04 1.64 1.40 2nr1A4 LEU 20 HB3 -0.24 0.01 0.14 -0.04 1.64 1.51 2nr1A4 LEU 20 HG -0.34 0.10 0.21 -0.04 1.64 1.57 2nr1A4 LEU 20 HD13 -0.51 -0.01 -0.07 -0.04 0.93 0.30 2nr1A4 LEU 20 HD23 -0.68 0.03 0.08 -0.04 0.89 0.27 2nr1A4 LEU 21 H -0.23 0.38 -0.48 -0.55 8.37 7.49 2nr1A4 LEU 21 HA -0.16 0.04 0.41 -0.75 4.35 3.89 2nr1A4 LEU 21 HB2 -0.18 0.23 0.17 -0.04 1.64 1.82 2nr1A4 LEU 21 HB3 -0.13 0.09 0.12 -0.04 1.64 1.67 2nr1A4 LEU 21 HG -0.08 -0.00 0.01 -0.04 1.64 1.52 2nr1A4 LEU 21 HD13 -0.07 -0.01 -0.12 -0.04 0.93 0.69 2nr1A4 LEU 21 HD23 -0.12 -0.00 0.02 -0.04 0.89 0.75 2nr1A4 ASN 22 H -0.14 0.53 -0.08 -0.55 8.53 8.29 2nr1A4 ASN 22 HA -0.06 0.01 0.56 -0.75 4.76 4.51 2nr1A4 ASN 22 HB2 -0.05 -0.05 0.16 -0.04 2.88 2.90 2nr1A4 ASN 22 HB3 -0.07 0.02 0.18 -0.04 2.79 2.88 2nr1A4 ASN 22 HD21 -0.11 -0.03 0.06 -0.04 7.03 6.91 2nr1A4 ASN 22 HD22 -0.16 -0.12 0.04 -0.04 7.74 7.46 2nr1A4 SER 23 H -0.11 0.36 -0.69 -0.55 8.46 7.47 2nr1A4 SER 23 HA -0.06 0.04 0.55 -0.75 4.49 4.27 2nr1A4 SER 23 HB2 -0.11 0.13 0.08 -0.04 3.95 4.00 2nr1A4 SER 23 HB3 -0.09 -0.01 -0.03 -0.04 3.93 3.76 2nr1A4 GLY 24 H -0.09 0.47 -0.22 -0.55 8.43 8.04 2nr1A4 GLY 24 HA2 -0.06 0.10 0.85 -0.51 4.01 4.39 2nr1A4 GLY 24 HA3 -0.08 0.05 0.34 -0.51 4.01 3.80 2nr1A4 ILE 25 H -0.06 0.36 0.06 -0.55 8.25 8.05 2nr1A4 ILE 25 HA -0.03 0.16 0.82 -0.75 4.18 4.38 2nr1A4 ILE 25 HB -0.04 0.00 0.11 -0.04 1.89 1.92 2nr1A4 ILE 25 HG12 -0.03 -0.02 0.02 -0.04 1.49 1.43 2nr1A4 ILE 25 HG13 -0.04 -0.02 -0.07 -0.04 1.21 1.03 2nr1A4 ILE 25 HG23 -0.02 -0.01 -0.04 -0.04 0.93 0.82 2nr1A4 ILE 25 HD13 -0.04 0.01 -0.01 -0.04 0.88 0.80 2nr1A4 GLY 26 H -0.04 0.27 -0.14 -0.55 8.43 7.97 2nr1A4 GLY 26 HA2 -0.02 0.09 0.71 -0.51 4.01 4.28 2nr1A4 GLY 26 HA3 -0.03 0.06 0.33 -0.51 4.01 3.87 2nr1A4 GLU 27 H -0.04 0.10 -0.40 -0.55 8.60 7.72 2nr1A4 GLU 27 HA -0.02 0.19 0.65 -0.75 4.29 4.35 2nr1A4 GLU 27 HB2 -0.03 -0.08 -0.04 -0.04 2.09 1.91 2nr1A4 GLU 27 HB3 -0.04 0.16 0.14 -0.04 1.99 2.21 2nr1A4 GLU 27 HG2 -0.03 -0.03 0.03 -0.04 2.34 2.28 2nr1A4 GLU 27 HG3 -0.02 0.02 0.05 -0.04 2.34 2.35