============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 1 0.840 34.575 -3.013 -9.088 -99.200 -91.000 PHE 7 1.000 31.337 10.234 -0.002 -99.200 -91.000 PHE 19 1.000 44.510 7.979 -17.735 -99.200 -91.000 PHE 23 1.000 50.391 7.744 -10.440 -99.200 -91.000 PHE 29 1.000 49.569 2.990 -12.654 -99.200 -91.000 TRP 30 1.040 45.978 3.536 -16.885 -99.200 -91.000 TRP6 30 1.020 44.817 1.877 -18.093 -99.200 -91.000 TYR 33 0.840 46.348 -0.987 -14.090 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nl0G1 TYR 1 HA 0.08 -0.13 0.29 -0.75 4.56 4.04 1nl0G1 TYR 1 HB2 0.07 0.25 0.12 -0.04 3.06 3.46 1nl0G1 TYR 1 HB3 0.05 -0.08 0.01 -0.04 2.98 2.92 1nl0G1 TYR 1 HD2 0.05 0.00 -0.17 -0.04 7.15 7.00 1nl0G1 TYR 1 HE2 0.04 -0.07 -0.10 -0.04 6.85 6.68 1nl0G1 ASN 2 H -0.66 0.12 0.08 -0.55 8.53 7.52 1nl0G1 ASN 2 HA -0.11 0.18 0.95 -0.75 4.76 5.02 1nl0G1 ASN 2 HB2 -0.24 -0.00 0.17 -0.04 2.88 2.77 1nl0G1 ASN 2 HB3 -0.12 -0.13 0.04 -0.04 2.79 2.54 1nl0G1 ASN 2 HD21 -0.03 0.05 -0.02 -0.04 7.03 6.99 1nl0G1 ASN 2 HD22 -0.07 -0.05 0.02 -0.04 7.74 7.59 1nl0G1 SER 3 H 0.01 0.24 0.12 -0.55 8.46 8.28 1nl0G1 SER 3 HA 0.19 0.13 0.43 -0.75 4.49 4.49 1nl0G1 SER 3 HB2 0.07 -0.11 0.06 -0.04 3.95 3.93 1nl0G1 SER 3 HB3 0.10 -0.01 0.06 -0.04 3.93 4.05 1nl0G1 GLY 4 H -0.03 0.00 -0.34 -0.55 8.43 7.52 1nl0G1 GLY 4 HA2 -0.00 0.03 0.20 -0.51 4.01 3.73 1nl0G1 GLY 4 HA3 0.00 0.14 0.46 -0.51 4.01 4.10 1nl0G1 LYS 5 H 0.04 -0.05 -0.15 -0.55 8.42 7.71 1nl0G1 LYS 5 HA 0.03 0.25 0.87 -0.75 4.32 4.72 1nl0G1 LYS 5 HB2 0.03 -0.12 0.14 -0.04 1.87 1.88 1nl0G1 LYS 5 HB3 0.01 0.02 0.09 -0.04 1.79 1.87 1nl0G1 LYS 5 HG2 0.02 0.06 -0.12 -0.04 1.46 1.38 1nl0G1 LYS 5 HG3 0.04 0.05 -0.45 -0.04 1.46 1.05 1nl0G1 LYS 5 HD2 0.04 -0.02 -0.03 -0.04 1.69 1.63 1nl0G1 LYS 5 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.62 1nl0G1 LYS 5 HE2 0.05 0.07 -0.05 -0.04 2.99 3.02 1nl0G1 LYS 5 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.94 1nl0G1 LEU 6 H 0.03 0.11 0.05 -0.55 8.37 8.02 1nl0G1 LEU 6 HA 0.12 0.33 0.82 -0.75 4.35 4.87 1nl0G1 LEU 6 HB2 -0.04 -0.02 0.09 -0.04 1.64 1.63 1nl0G1 LEU 6 HB3 -0.15 0.05 0.08 -0.04 1.64 1.58 1nl0G1 LEU 6 HG -0.08 -0.06 -0.22 -0.04 1.64 1.24 1nl0G1 LEU 6 HD13 -0.15 -0.00 -0.02 -0.04 0.93 0.72 1nl0G1 LEU 6 HD23 -0.39 0.05 -0.07 -0.04 0.89 0.44 1nl0G1 PHE 9 HA -0.01 -0.08 0.22 -0.75 4.62 4.00 1nl0G1 PHE 9 HB2 -0.00 0.15 -0.02 -0.04 3.15 3.24 1nl0G1 PHE 9 HB3 -0.01 -0.08 -0.00 -0.04 3.06 2.93 1nl0G1 PHE 9 HD2 -0.00 -0.00 -0.26 -0.04 7.28 6.97 1nl0G1 PHE 9 HE2 -0.00 0.01 -0.02 -0.04 7.38 7.32 1nl0G1 PHE 9 HZ -0.00 -0.02 -0.03 -0.04 7.32 7.23 1nl0G1 VAL 10 H 0.12 0.24 -0.36 -0.55 8.24 7.69 1nl0G1 VAL 10 HA 0.05 -0.00 0.66 -0.75 4.13 4.08 1nl0G1 VAL 10 HB 0.05 0.01 -0.02 -0.04 2.12 2.12 1nl0G1 VAL 10 HG13 0.01 0.02 -0.17 -0.04 0.97 0.80 1nl0G1 VAL 10 HG23 0.04 -0.02 0.01 -0.04 0.95 0.93 1nl0G1 GLN 11 H 0.01 0.02 0.14 -0.55 8.47 8.09 1nl0G1 GLN 11 HA -0.02 0.02 0.38 -0.75 4.36 3.99 1nl0G1 GLN 11 HB2 -0.01 -0.06 0.14 -0.04 2.15 2.18 1nl0G1 GLN 11 HB3 -0.02 -0.04 0.09 -0.04 2.02 2.01 1nl0G1 GLN 11 HG2 -0.04 0.29 -0.07 -0.04 2.40 2.54 1nl0G1 GLN 11 HG3 -0.03 -0.03 0.07 -0.04 2.39 2.36 1nl0G1 GLN 11 HE21 -0.03 -0.07 0.02 -0.04 6.97 6.86 1nl0G1 GLN 11 HE22 -0.03 0.01 0.03 -0.04 7.69 7.66 1nl0G1 GLY 12 H -0.04 0.06 0.15 -0.55 8.43 8.06 1nl0G1 GLY 12 HA2 -0.03 0.07 0.38 -0.51 4.01 3.92 1nl0G1 GLY 12 HA3 -0.05 0.10 0.31 -0.51 4.01 3.86 1nl0G1 ASN 13 H -0.04 0.30 0.14 -0.55 8.53 8.39 1nl0G1 ASN 13 HA -0.10 0.05 0.75 -0.75 4.76 4.71 1nl0G1 ASN 13 HB2 -0.04 0.05 -0.11 -0.04 2.88 2.74 1nl0G1 ASN 13 HB3 -0.03 0.02 0.09 -0.04 2.79 2.83 1nl0G1 ASN 13 HD21 -0.05 -0.06 0.02 -0.04 7.03 6.90 1nl0G1 ASN 13 HD22 -0.05 0.02 0.03 -0.04 7.74 7.70 1nl0G1 LEU 14 H -0.16 0.09 0.06 -0.55 8.37 7.81 1nl0G1 LEU 14 HA -0.15 0.22 0.33 -0.75 4.35 3.99 1nl0G1 LEU 14 HB2 -0.35 0.01 0.08 -0.04 1.64 1.34 1nl0G1 LEU 14 HB3 -0.19 -0.05 0.11 -0.04 1.64 1.47 1nl0G1 LEU 14 HG -0.18 -0.01 0.04 -0.04 1.64 1.45 1nl0G1 LEU 14 HD13 -0.59 0.04 0.02 -0.04 0.93 0.35 1nl0G1 LEU 14 HD23 -0.38 -0.01 -0.00 -0.04 0.89 0.45 1nl0G1 ARG 16 HA 0.02 -0.08 0.18 -0.75 4.34 3.71 1nl0G1 ARG 16 HB2 0.02 -0.03 0.07 -0.04 1.90 1.91 1nl0G1 ARG 16 HB3 0.00 -0.09 0.07 -0.04 1.80 1.75 1nl0G1 ARG 16 HG2 -0.01 -0.07 0.03 -0.04 1.67 1.59 1nl0G1 ARG 16 HG3 0.01 0.18 0.03 -0.04 1.67 1.85 1nl0G1 ARG 16 HD2 0.03 -0.01 0.02 -0.04 3.22 3.22 1nl0G1 ARG 16 HD3 0.01 -0.08 0.01 -0.04 3.22 3.13 1nl0G1 CYS 18 HA 0.15 -0.09 0.30 -0.75 4.58 4.18 1nl0G1 CYS 18 HB2 -0.04 0.04 0.07 -0.04 2.97 3.01 1nl0G1 CYS 18 HB3 -0.15 -0.09 0.07 -0.04 2.97 2.76 1nl0G1 MET 19 H 0.07 0.31 0.02 -0.55 8.47 8.32 1nl0G1 MET 19 HA 0.15 0.19 0.81 -0.75 4.52 4.90 1nl0G1 MET 19 HB2 0.04 0.04 -0.06 -0.04 2.15 2.13 1nl0G1 MET 19 HB3 0.06 -0.11 0.03 -0.04 2.03 1.97 1nl0G1 MET 19 HG2 0.06 0.20 -0.13 -0.04 2.63 2.71 1nl0G1 MET 19 HG3 0.06 -0.12 -0.07 -0.04 2.56 2.39 1nl0G1 MET 19 HE3 0.10 -0.04 -0.02 -0.04 2.10 2.10 1nl0G1 LYS 22 HA 0.25 -0.03 0.18 -0.75 4.32 3.96 1nl0G1 LYS 22 HB2 0.08 -0.06 0.09 -0.04 1.87 1.93 1nl0G1 LYS 22 HB3 0.14 -0.08 0.10 -0.04 1.79 1.91 1nl0G1 LYS 22 HG2 0.23 -0.03 -0.27 -0.04 1.46 1.34 1nl0G1 LYS 22 HG3 0.21 0.08 -0.02 -0.04 1.46 1.69 1nl0G1 LYS 22 HD2 0.03 -0.02 0.00 -0.04 1.69 1.66 1nl0G1 LYS 22 HD3 0.09 -0.07 -0.02 -0.04 1.68 1.64 1nl0G1 LYS 22 HE2 0.08 -0.07 -0.01 -0.04 2.99 2.94 1nl0G1 LYS 22 HE3 0.18 -0.04 -0.05 -0.04 2.99 3.04 1nl0G1 CYS 23 H 0.43 0.09 0.16 -0.55 8.50 8.63 1nl0G1 CYS 23 HA 0.22 0.23 1.06 -0.75 4.58 5.33 1nl0G1 CYS 23 HB2 0.14 -0.02 0.18 -0.04 2.97 3.22 1nl0G1 CYS 23 HB3 0.14 0.15 0.06 -0.04 2.97 3.28 1nl0G1 SER 24 H 0.19 0.13 0.20 -0.55 8.46 8.43 1nl0G1 SER 24 HA 0.36 0.12 0.72 -0.75 4.49 4.93 1nl0G1 SER 24 HB2 0.12 -0.10 0.13 -0.04 3.95 4.07 1nl0G1 SER 24 HB3 0.14 0.01 0.09 -0.04 3.93 4.13 1nl0G1 PHE 25 H 0.13 0.06 0.08 -0.55 8.34 8.06 1nl0G1 PHE 25 HA 0.02 0.18 0.14 -0.75 4.62 4.21 1nl0G1 PHE 25 HB2 -0.69 0.01 0.10 -0.04 3.15 2.53 1nl0G1 PHE 25 HB3 -0.24 -0.04 0.11 -0.04 3.06 2.84 1nl0G1 PHE 25 HD2 -1.01 0.01 0.01 -0.04 7.28 6.25 1nl0G1 PHE 25 HE2 -0.09 0.00 -0.05 -0.04 7.38 7.20 1nl0G1 PHE 25 HZ -0.06 -0.02 -0.02 -0.04 7.32 7.18 1nl0G1 ALA 28 HA 0.00 -0.07 0.31 -0.75 4.34 3.83 1nl0G1 ALA 28 HB3 0.12 -0.02 -0.36 -0.04 1.41 1.11 1nl0G1 ARG 29 H -0.13 0.57 0.48 -0.55 8.46 8.83 1nl0G1 ARG 29 HA -0.03 0.13 0.29 -0.75 4.34 3.98 1nl0G1 ARG 29 HB2 -0.19 -0.00 0.15 -0.04 1.90 1.81 1nl0G1 ARG 29 HB3 -0.03 -0.09 0.05 -0.04 1.80 1.70 1nl0G1 ARG 29 HG2 0.01 0.18 0.04 -0.04 1.67 1.85 1nl0G1 ARG 29 HG3 -0.01 -0.06 -0.01 -0.04 1.67 1.55 1nl0G1 ARG 29 HD2 0.04 -0.11 0.00 -0.04 3.22 3.11 1nl0G1 ARG 29 HD3 0.07 -0.07 0.02 -0.04 3.22 3.21 1nl0G1 VAL 31 HA -0.13 -0.14 0.25 -0.75 4.13 3.36 1nl0G1 VAL 31 HB -0.26 0.13 0.09 -0.04 2.12 2.04 1nl0G1 VAL 31 HG13 -0.41 -0.04 -0.17 -0.04 0.97 0.31 1nl0G1 VAL 31 HG23 -0.12 -0.03 -0.14 -0.04 0.95 0.61 1nl0G1 PHE 32 H 0.17 0.51 -0.18 -0.55 8.34 8.28 1nl0G1 PHE 32 HA -0.08 -0.06 0.35 -0.75 4.62 4.08 1nl0G1 PHE 32 HB2 -0.09 0.08 -0.13 -0.04 3.15 2.97 1nl0G1 PHE 32 HB3 -0.05 -0.06 -0.14 -0.04 3.06 2.77 1nl0G1 PHE 32 HD2 -0.15 0.14 -0.08 -0.04 7.28 7.15 1nl0G1 PHE 32 HE2 -0.55 -0.04 -0.05 -0.04 7.38 6.69 1nl0G1 PHE 32 HZ -0.52 -0.07 -0.03 -0.04 7.32 6.67 1nl0G1 ASN 34 HA 0.03 -0.16 0.38 -0.75 4.76 4.25 1nl0G1 ASN 34 HB2 0.05 -0.04 0.14 -0.04 2.88 2.99 1nl0G1 ASN 34 HB3 0.07 0.03 -0.01 -0.04 2.79 2.83 1nl0G1 ASN 34 HD21 0.03 -0.04 0.03 -0.04 7.03 7.01 1nl0G1 ASN 34 HD22 0.03 -0.00 0.06 -0.04 7.74 7.79 1nl0G1 THR 35 H 0.03 0.01 0.12 -0.55 8.28 7.90 1nl0G1 THR 35 HA 0.04 0.21 0.35 -0.75 4.39 4.24 1nl0G1 THR 35 HB 0.05 -0.03 0.16 -0.04 4.32 4.46 1nl0G1 THR 35 HG23 0.15 -0.01 0.11 -0.04 1.22 1.43 1nl0G1 ARG 37 HA -0.06 -0.09 0.26 -0.75 4.34 3.70 1nl0G1 ARG 37 HB2 0.00 0.22 -0.15 -0.04 1.90 1.93 1nl0G1 ARG 37 HB3 0.02 -0.03 -0.02 -0.04 1.80 1.73 1nl0G1 ARG 37 HG2 0.04 -0.09 -0.00 -0.04 1.67 1.58 1nl0G1 ARG 37 HG3 0.10 0.01 0.00 -0.04 1.67 1.74 1nl0G1 ARG 37 HD2 0.06 0.00 0.02 -0.04 3.22 3.26 1nl0G1 ARG 37 HD3 0.02 -0.01 0.05 -0.04 3.22 3.24 1nl0G1 THR 38 H -0.15 0.35 -1.40 -0.55 8.28 6.54 1nl0G1 THR 38 HA -0.68 0.04 0.35 -0.75 4.39 3.34 1nl0G1 THR 38 HB -0.25 0.02 0.15 -0.04 4.32 4.21 1nl0G1 THR 38 HG23 -0.72 -0.03 -0.15 -0.04 1.22 0.27 1nl0G1 THR 39 H 0.11 0.48 0.22 -0.55 8.28 8.54 1nl0G1 THR 39 HA 0.51 0.02 0.24 -0.75 4.39 4.41 1nl0G1 THR 39 HB 0.11 0.01 0.00 -0.04 4.32 4.40 1nl0G1 THR 39 HG23 0.09 -0.02 0.04 -0.04 1.22 1.28 1nl0G1 PHE 41 HA -0.06 -0.16 0.36 -0.75 4.62 4.01 1nl0G1 PHE 41 HB2 -0.48 -0.04 0.11 -0.04 3.15 2.69 1nl0G1 PHE 41 HB3 -0.43 0.22 0.13 -0.04 3.06 2.95 1nl0G1 PHE 41 HD2 0.00 0.00 -0.06 -0.04 7.28 7.18 1nl0G1 PHE 41 HE2 -0.31 0.01 -0.07 -0.04 7.38 6.97 1nl0G1 PHE 41 HZ -0.51 0.08 -0.06 -0.04 7.32 6.80 1nl0G1 TRP 42 H 0.29 0.66 -1.06 -0.55 7.97 7.31 1nl0G1 TRP 42 HA -0.29 -0.00 0.43 -0.75 4.62 4.01 1nl0G1 TRP 42 HB2 0.25 0.12 0.11 -0.04 3.23 3.67 1nl0G1 TRP 42 HB3 0.16 -0.10 -0.04 -0.04 3.23 3.21 1nl0G1 TRP 42 HD1 0.02 0.12 -0.15 -0.04 7.22 7.18 1nl0G1 TRP 42 HE1 0.09 0.11 -0.32 -0.04 10.20 10.04 1nl0G1 TRP 42 HE3 0.12 -0.01 -0.04 -0.04 7.59 7.62 1nl0G1 TRP 42 HZ2 0.34 0.15 -0.05 -0.04 7.44 7.84 1nl0G1 TRP 42 HZ3 0.09 -0.06 -0.01 -0.04 7.13 7.10 1nl0G1 TRP 42 HH2 0.17 -0.05 0.01 -0.04 7.19 7.28 1nl0G1 LYS 43 H 0.10 0.37 0.06 -0.55 8.42 8.40 1nl0G1 LYS 43 HA 0.10 0.01 0.37 -0.75 4.32 4.04 1nl0G1 LYS 43 HB2 0.03 0.00 -0.04 -0.04 1.87 1.82 1nl0G1 LYS 43 HB3 0.03 -0.07 -0.02 -0.04 1.79 1.69 1nl0G1 LYS 43 HG2 0.08 -0.05 0.02 -0.04 1.46 1.47 1nl0G1 LYS 43 HG3 0.10 0.22 0.02 -0.04 1.46 1.76 1nl0G1 LYS 43 HD2 0.04 0.02 -0.08 -0.04 1.69 1.63 1nl0G1 LYS 43 HD3 0.03 -0.05 -0.04 -0.04 1.68 1.59 1nl0G1 LYS 43 HE2 0.03 -0.05 -0.03 -0.04 2.99 2.89 1nl0G1 LYS 43 HE3 0.04 -0.03 -0.02 -0.04 2.99 2.95 1nl0G1 GLN 44 H -0.13 0.25 -0.39 -0.55 8.47 7.64 1nl0G1 GLN 44 HA -0.07 -0.01 0.50 -0.75 4.36 4.03 1nl0G1 GLN 44 HB2 -0.21 0.07 0.10 -0.04 2.15 2.08 1nl0G1 GLN 44 HB3 -0.07 -0.09 0.03 -0.04 2.02 1.85 1nl0G1 GLN 44 HG2 -0.08 0.13 0.06 -0.04 2.40 2.47 1nl0G1 GLN 44 HG3 -0.01 -0.03 0.04 -0.04 2.39 2.35 1nl0G1 GLN 44 HE21 0.01 -0.05 -0.12 -0.04 6.97 6.77 1nl0G1 GLN 44 HE22 0.00 0.04 -0.12 -0.04 7.69 7.57 1nl0G1 TYR 45 H -0.47 0.38 0.01 -0.55 8.29 7.66 1nl0G1 TYR 45 HA -0.46 0.01 0.14 -0.75 4.56 3.49 1nl0G1 TYR 45 HB2 -1.46 0.09 0.05 -0.04 3.06 1.70 1nl0G1 TYR 45 HB3 -1.57 0.04 0.08 -0.04 2.98 1.49 1nl0G1 TYR 45 HD2 -1.38 -0.06 -0.00 -0.04 7.15 5.67 1nl0G1 TYR 45 HE2 -0.02 0.25 0.08 -0.04 6.85 7.12