============================================================================= 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. TYR 8 0.840 -4.236 0.345 -3.158 -99.200 -91.000 TYR 11 0.840 -1.840 -1.712 1.597 -99.200 -91.000 PHE 20 1.000 0.653 -4.185 0.833 -99.200 -91.000 TRP 23 1.040 4.668 -8.468 3.449 -99.200 -91.000 TRP6 23 1.020 2.342 -8.431 2.898 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nauA12 SER 1 HA 0.01 0.04 0.23 -0.75 4.49 4.01 1nauA12 SER 1 HB2 0.02 0.07 0.02 -0.04 3.95 4.02 1nauA12 SER 1 HB3 0.01 0.03 0.05 -0.04 3.93 3.99 1nauA12 GLN 2 H 0.04 0.16 0.01 -0.55 8.47 8.13 1nauA12 GLN 2 HA 0.06 0.14 0.56 -0.75 4.36 4.36 1nauA12 GLN 2 HB2 0.06 0.05 0.15 -0.04 2.15 2.37 1nauA12 GLN 2 HB3 0.04 0.01 0.08 -0.04 2.02 2.10 1nauA12 GLN 2 HG2 0.03 -0.04 0.07 -0.04 2.40 2.42 1nauA12 GLN 2 HG3 0.05 0.02 0.02 -0.04 2.39 2.44 1nauA12 GLN 2 HE21 0.06 0.03 0.05 -0.04 6.97 7.07 1nauA12 GLN 2 HE22 0.04 0.01 0.02 -0.04 7.69 7.72 1nauA12 GLY 3 H 0.08 0.50 -0.26 -0.55 8.43 8.20 1nauA12 GLY 3 HA2 0.19 -0.00 0.21 -0.51 4.01 3.90 1nauA12 GLY 3 HA3 0.25 0.12 0.50 -0.51 4.01 4.37 1nauA12 THR 4 H 0.05 0.23 -0.19 -0.55 8.28 7.82 1nauA12 THR 4 HA 0.07 0.20 0.69 -0.75 4.39 4.60 1nauA12 THR 4 HB 0.00 -0.03 0.01 -0.04 4.32 4.26 1nauA12 THR 4 HG23 0.05 0.07 -0.29 -0.04 1.22 1.02 1nauA12 THR 5 H -0.01 0.23 0.09 -0.55 8.28 8.05 1nauA12 THR 5 HA 0.02 0.10 0.35 -0.75 4.39 4.11 1nauA12 THR 5 HB -0.01 0.04 -0.02 -0.04 4.32 4.29 1nauA12 THR 5 HG23 -0.01 0.03 -0.01 -0.04 1.22 1.19 1nauA12 SER 6 H -0.02 0.25 0.28 -0.55 8.46 8.43 1nauA12 SER 6 HA -0.04 0.06 0.39 -0.75 4.49 4.14 1nauA12 SER 6 HB2 -0.03 0.02 0.06 -0.04 3.95 3.96 1nauA12 SER 6 HB3 -0.02 -0.01 0.14 -0.04 3.93 4.00 1nauA12 GLU 7 H -0.06 0.57 -0.17 -0.55 8.60 8.39 1nauA12 GLU 7 HA -0.14 0.13 0.56 -0.75 4.29 4.08 1nauA12 GLU 7 HB2 -0.02 0.08 0.07 -0.04 2.09 2.17 1nauA12 GLU 7 HB3 -0.03 -0.08 0.01 -0.04 1.99 1.84 1nauA12 GLU 7 HG2 0.08 0.02 0.02 -0.04 2.34 2.41 1nauA12 GLU 7 HG3 0.04 0.01 -0.22 -0.04 2.34 2.14 1nauA12 TYR 8 H -0.13 0.07 -0.78 -0.55 8.29 6.90 1nauA12 TYR 8 HA -1.43 0.12 0.23 -0.75 4.56 2.72 1nauA12 TYR 8 HB2 -0.20 0.02 -0.11 -0.04 3.06 2.73 1nauA12 TYR 8 HB3 -0.20 0.05 -0.13 -0.04 2.98 2.66 1nauA12 TYR 8 HD2 -0.05 0.03 -0.13 -0.04 7.15 6.96 1nauA12 TYR 8 HE2 0.04 0.01 -0.05 -0.04 6.85 6.81 1nauA12 SER 9 H -0.18 0.47 -0.48 -0.55 8.46 7.73 1nauA12 SER 9 HA -0.24 0.01 0.17 -0.75 4.49 3.69 1nauA12 SER 9 HB2 -0.12 0.18 -0.04 -0.04 3.95 3.93 1nauA12 SER 9 HB3 -0.09 -0.05 0.01 -0.04 3.93 3.75 1nauA12 LYS 10 H -0.43 0.39 -0.80 -0.55 8.42 7.03 1nauA12 LYS 10 HA -0.14 0.03 0.60 -0.75 4.32 4.05 1nauA12 LYS 10 HB2 -0.19 0.12 0.13 -0.04 1.87 1.88 1nauA12 LYS 10 HB3 -0.07 -0.10 0.04 -0.04 1.79 1.62 1nauA12 LYS 10 HG2 -0.18 0.13 0.10 -0.04 1.46 1.47 1nauA12 LYS 10 HG3 -0.08 -0.04 0.06 -0.04 1.46 1.36 1nauA12 LYS 10 HD2 -0.06 -0.00 0.01 -0.04 1.69 1.59 1nauA12 LYS 10 HD3 -0.07 -0.07 0.02 -0.04 1.68 1.52 1nauA12 LYS 10 HE2 -0.11 -0.01 -0.41 -0.04 2.99 2.42 1nauA12 LYS 10 HE3 -0.11 0.21 -0.08 -0.04 2.99 2.97 1nauA12 TYR 11 H -0.76 0.35 -0.12 -0.55 8.29 7.21 1nauA12 TYR 11 HA -0.20 -0.09 0.24 -0.75 4.56 3.75 1nauA12 TYR 11 HB2 -0.50 0.04 0.17 -0.04 3.06 2.72 1nauA12 TYR 11 HB3 -0.35 -0.00 -0.03 -0.04 2.98 2.56 1nauA12 TYR 11 HD2 -0.58 -0.03 0.04 -0.04 7.15 6.54 1nauA12 TYR 11 HE2 -0.16 0.00 -0.05 -0.04 6.85 6.61 1nauA12 LEU 12 H -0.20 0.31 -0.47 -0.55 8.37 7.47 1nauA12 LEU 12 HA -0.20 0.12 0.58 -0.75 4.35 4.10 1nauA12 LEU 12 HB2 -0.76 0.14 -0.31 -0.04 1.64 0.67 1nauA12 LEU 12 HB3 -0.29 0.12 -0.14 -0.04 1.64 1.28 1nauA12 LEU 12 HG -0.03 -0.06 -0.11 -0.04 1.64 1.40 1nauA12 LEU 12 HD13 -0.04 0.01 -0.20 -0.04 0.93 0.65 1nauA12 LEU 12 HD23 0.06 -0.00 0.00 -0.04 0.89 0.91 1nauA12 ASP 13 H -0.12 0.28 0.06 -0.55 8.40 8.07 1nauA12 ASP 13 HA -0.04 0.08 0.38 -0.75 4.63 4.29 1nauA12 ASP 13 HB2 -0.06 0.18 0.25 -0.04 2.71 3.04 1nauA12 ASP 13 HB3 -0.05 -0.08 0.28 -0.04 2.70 2.81 1nauA12 SER 14 H -0.01 -0.01 0.01 -0.55 8.46 7.90 1nauA12 SER 14 HA 0.01 0.28 0.72 -0.75 4.49 4.74 1nauA12 SER 14 HB2 0.01 0.06 0.09 -0.04 3.95 4.07 1nauA12 SER 14 HB3 0.00 0.19 -0.13 -0.04 3.93 3.95 1nauA12 ARG 15 H 0.01 0.20 0.16 -0.55 8.46 8.28 1nauA12 ARG 15 HA 0.02 0.14 0.39 -0.75 4.34 4.14 1nauA12 ARG 15 HB2 0.01 0.07 0.17 -0.04 1.90 2.11 1nauA12 ARG 15 HB3 0.01 -0.06 0.20 -0.04 1.80 1.90 1nauA12 ARG 15 HG2 0.02 0.03 0.04 -0.04 1.67 1.72 1nauA12 ARG 15 HG3 0.01 0.05 0.02 -0.04 1.67 1.72 1nauA12 ARG 15 HD2 0.01 -0.02 -0.16 -0.04 3.22 3.01 1nauA12 ARG 15 HD3 0.03 -0.07 -0.36 -0.04 3.22 2.78 1nauA12 ARG 16 H 0.01 0.12 0.02 -0.55 8.46 8.07 1nauA12 ARG 16 HA 0.05 0.09 0.33 -0.75 4.34 4.05 1nauA12 ARG 16 HB2 0.04 0.07 -0.02 -0.04 1.90 1.94 1nauA12 ARG 16 HB3 0.01 0.03 0.08 -0.04 1.80 1.88 1nauA12 ARG 16 HG2 -0.00 -0.16 0.07 -0.04 1.67 1.54 1nauA12 ARG 16 HG3 -0.00 0.12 -0.15 -0.04 1.67 1.59 1nauA12 ARG 16 HD2 -0.01 -0.03 -0.18 -0.04 3.22 2.96 1nauA12 ARG 16 HD3 -0.01 -0.00 0.00 -0.04 3.22 3.17 1nauA12 ALA 17 H 0.04 0.02 -0.79 -0.55 8.40 7.12 1nauA12 ALA 17 HA 0.10 0.08 0.32 -0.75 4.34 4.09 1nauA12 ALA 17 HB3 0.01 0.04 -0.41 -0.04 1.41 1.02 1nauA12 GLN 18 H 0.06 0.57 0.01 -0.55 8.47 8.57 1nauA12 GLN 18 HA 0.09 0.05 0.44 -0.75 4.36 4.19 1nauA12 GLN 18 HB2 0.05 0.10 0.21 -0.04 2.15 2.47 1nauA12 GLN 18 HB3 0.05 -0.02 0.01 -0.04 2.02 2.02 1nauA12 GLN 18 HG2 0.04 -0.02 0.01 -0.04 2.40 2.39 1nauA12 GLN 18 HG3 0.04 -0.01 0.03 -0.04 2.39 2.41 1nauA12 GLN 18 HE21 0.03 0.21 0.09 -0.04 6.97 7.26 1nauA12 GLN 18 HE22 0.04 0.08 -0.09 -0.04 7.69 7.68 1nauA12 ASP 19 H 0.08 0.62 -0.10 -0.55 8.40 8.45 1nauA12 ASP 19 HA 0.08 0.03 0.37 -0.75 4.63 4.36 1nauA12 ASP 19 HB2 0.05 0.01 0.04 -0.04 2.71 2.77 1nauA12 ASP 19 HB3 0.07 -0.00 0.06 -0.04 2.70 2.79 1nauA12 PHE 20 H 0.22 0.45 -0.28 -0.55 8.34 8.18 1nauA12 PHE 20 HA 0.10 -0.02 0.45 -0.75 4.62 4.40 1nauA12 PHE 20 HB2 -0.12 0.03 0.19 -0.04 3.15 3.22 1nauA12 PHE 20 HB3 0.02 0.17 0.22 -0.04 3.06 3.42 1nauA12 PHE 20 HD2 -0.27 0.02 -0.08 -0.04 7.28 6.91 1nauA12 PHE 20 HE2 -0.29 -0.00 -0.00 -0.04 7.38 7.04 1nauA12 PHE 20 HZ -0.04 0.02 0.02 -0.04 7.32 7.29 1nauA12 VAL 21 H 0.24 0.46 -0.30 -0.55 8.24 8.09 1nauA12 VAL 21 HA 0.13 0.03 0.52 -0.75 4.13 4.06 1nauA12 VAL 21 HB 0.12 0.10 0.20 -0.04 2.12 2.50 1nauA12 VAL 21 HG13 0.07 -0.02 -0.08 -0.04 0.97 0.90 1nauA12 VAL 21 HG23 0.22 0.03 0.00 -0.04 0.95 1.15 1nauA12 GLN 22 H 0.09 0.61 -0.00 -0.55 8.47 8.62 1nauA12 GLN 22 HA 0.00 0.01 0.45 -0.75 4.36 4.06 1nauA12 GLN 22 HB2 0.07 0.13 0.14 -0.04 2.15 2.45 1nauA12 GLN 22 HB3 0.03 -0.05 0.04 -0.04 2.02 2.00 1nauA12 GLN 22 HG2 0.05 0.19 0.09 -0.04 2.40 2.69 1nauA12 GLN 22 HG3 0.04 -0.06 -0.01 -0.04 2.39 2.32 1nauA12 GLN 22 HE21 0.03 -0.01 -0.08 -0.04 6.97 6.87 1nauA12 GLN 22 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.64 1nauA12 TRP 23 H 0.16 0.40 -0.41 -0.55 7.97 7.57 1nauA12 TRP 23 HA -0.10 0.01 0.41 -0.75 4.62 4.19 1nauA12 TRP 23 HB2 -0.12 -0.02 0.07 -0.04 3.23 3.11 1nauA12 TRP 23 HB3 -0.29 0.11 0.23 -0.04 3.23 3.23 1nauA12 TRP 23 HD1 -0.09 -0.02 -0.01 -0.04 7.22 7.06 1nauA12 TRP 23 HE1 -0.09 -0.01 -0.05 -0.04 10.20 10.01 1nauA12 TRP 23 HE3 -1.20 0.19 0.13 -0.04 7.59 6.66 1nauA12 TRP 23 HZ2 -0.09 -0.01 -0.03 -0.04 7.44 7.26 1nauA12 TRP 23 HZ3 -0.86 0.01 0.02 -0.04 7.13 6.26 1nauA12 TRP 23 HH2 -0.12 -0.01 -0.01 -0.04 7.19 7.02 1nauA12 LEU 24 H -0.17 0.65 0.05 -0.55 8.37 8.35 1nauA12 LEU 24 HA -1.27 -0.03 0.38 -0.75 4.35 2.67 1nauA12 LEU 24 HB2 -0.45 0.04 0.18 -0.04 1.64 1.37 1nauA12 LEU 24 HB3 -0.18 0.11 0.20 -0.04 1.64 1.74 1nauA12 LEU 24 HG -0.01 -0.03 0.02 -0.04 1.64 1.58 1nauA12 LEU 24 HD13 -0.09 -0.00 -0.16 -0.04 0.93 0.64 1nauA12 LEU 24 HD23 -0.28 -0.02 0.06 -0.04 0.89 0.61 1nauA12 MET 25 H -0.20 0.42 -0.44 -0.55 8.47 7.71 1nauA12 MET 25 HA -0.15 0.00 0.39 -0.75 4.52 4.01 1nauA12 MET 25 HB2 -0.08 0.09 0.18 -0.04 2.15 2.30 1nauA12 MET 25 HB3 -0.07 -0.05 -0.02 -0.04 2.03 1.84 1nauA12 MET 25 HG2 -0.05 -0.05 0.01 -0.04 2.63 2.50 1nauA12 MET 25 HG3 -0.05 0.08 0.03 -0.04 2.56 2.57 1nauA12 MET 25 HE3 0.01 -0.02 -0.04 -0.04 2.10 2.02 1nauA12 ASN 26 H -0.18 0.55 -0.00 -0.55 8.53 8.35 1nauA12 ASN 26 HA -0.11 -0.04 0.37 -0.75 4.76 4.23 1nauA12 ASN 26 HB2 -0.15 0.06 0.19 -0.04 2.88 2.94 1nauA12 ASN 26 HB3 -0.08 -0.08 0.04 -0.04 2.79 2.63 1nauA12 ASN 26 HD21 0.01 -0.05 -0.02 -0.04 7.03 6.93 1nauA12 ASN 26 HD22 0.00 -0.09 -0.02 -0.04 7.74 7.60 1nauA12 THR 27 H -0.48 0.59 -0.27 -0.55 8.28 7.57 1nauA12 THR 27 HA -0.22 0.01 0.30 -0.75 4.39 3.72 1nauA12 THR 27 HB -0.40 -0.08 0.04 -0.04 4.32 3.84 1nauA12 THR 27 HG23 -0.52 -0.01 -0.03 -0.04 1.22 0.62