============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 8 0.900 14.827 3.457 -9.974 -99.200 -91.000 HIS 12 0.900 23.855 4.698 1.090 -99.200 -91.000 TRP 20 1.040 36.268 -1.556 7.459 -99.200 -91.000 TRP6 20 1.020 37.842 -2.867 8.675 -99.200 -91.000 HIS 29 0.900 54.571 -5.436 2.619 -99.200 -91.000 PHE 31 1.000 45.305 3.309 0.820 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hthA4 SER 1 HA 0.00 -0.03 0.18 -0.75 4.49 3.89 1hthA4 SER 1 HB2 0.00 -0.01 0.11 -0.04 3.95 4.01 1hthA4 SER 1 HB3 0.00 0.00 0.07 -0.04 3.93 3.96 1hthA4 VAL 2 H 0.00 0.14 0.15 -0.55 8.24 7.98 1hthA4 VAL 2 HA 0.00 0.25 0.94 -0.75 4.13 4.56 1hthA4 VAL 2 HB 0.00 0.04 0.06 -0.04 2.12 2.19 1hthA4 VAL 2 HG13 0.00 -0.09 -0.09 -0.04 0.97 0.75 1hthA4 VAL 2 HG23 0.00 0.03 -0.03 -0.04 0.95 0.91 1hthA4 SER 3 H 0.00 0.21 0.07 -0.55 8.46 8.19 1hthA4 SER 3 HA 0.01 0.19 0.49 -0.75 4.49 4.42 1hthA4 SER 3 HB2 0.01 0.04 0.10 -0.04 3.95 4.05 1hthA4 SER 3 HB3 0.01 -0.02 0.14 -0.04 3.93 4.02 1hthA4 GLU 4 H 0.01 0.31 -0.82 -0.55 8.60 7.55 1hthA4 GLU 4 HA 0.01 0.05 0.40 -0.75 4.29 3.99 1hthA4 GLU 4 HB2 0.00 0.01 0.05 -0.04 2.09 2.12 1hthA4 GLU 4 HB3 0.01 0.04 -0.01 -0.04 1.99 1.99 1hthA4 GLU 4 HG2 0.00 -0.01 0.07 -0.04 2.34 2.36 1hthA4 GLU 4 HG3 0.00 0.03 0.01 -0.04 2.34 2.35 1hthA4 ILE 5 H 0.01 0.17 -0.17 -0.55 8.25 7.72 1hthA4 ILE 5 HA 0.02 0.10 0.57 -0.75 4.18 4.12 1hthA4 ILE 5 HB 0.01 0.04 0.21 -0.04 1.89 2.10 1hthA4 ILE 5 HG12 0.01 0.04 0.03 -0.04 1.49 1.52 1hthA4 ILE 5 HG13 0.01 -0.06 -0.08 -0.04 1.21 1.04 1hthA4 ILE 5 HG23 0.01 0.01 0.03 -0.04 0.93 0.94 1hthA4 ILE 5 HD13 0.00 0.01 0.06 -0.04 0.88 0.92 1hthA4 GLN 6 H 0.03 0.37 -0.17 -0.55 8.47 8.16 1hthA4 GLN 6 HA 0.08 0.13 0.59 -0.75 4.36 4.40 1hthA4 GLN 6 HB2 0.02 0.05 -0.32 -0.04 2.15 1.86 1hthA4 GLN 6 HB3 0.04 0.07 0.00 -0.04 2.02 2.09 1hthA4 GLN 6 HG2 0.11 -0.04 -0.14 -0.04 2.40 2.29 1hthA4 GLN 6 HG3 0.02 0.03 0.05 -0.04 2.39 2.45 1hthA4 GLN 6 HE21 -0.00 0.01 -0.02 -0.04 6.97 6.92 1hthA4 GLN 6 HE22 0.01 -0.00 -0.03 -0.04 7.69 7.63 1hthA4 LEU 7 H 0.04 0.34 0.14 -0.55 8.37 8.34 1hthA4 LEU 7 HA 0.02 0.15 0.38 -0.75 4.35 4.15 1hthA4 LEU 7 HB2 0.01 0.08 0.21 -0.04 1.64 1.90 1hthA4 LEU 7 HB3 -0.01 0.01 0.18 -0.04 1.64 1.78 1hthA4 LEU 7 HG 0.00 0.02 0.06 -0.04 1.64 1.68 1hthA4 LEU 7 HD13 -0.00 0.00 0.03 -0.04 0.93 0.92 1hthA4 LEU 7 HD23 0.03 -0.03 -0.04 -0.04 0.89 0.81 1hthA4 HIS 9 H 0.12 0.40 -0.20 -0.55 8.41 8.18 1hthA4 HIS 9 HA -0.00 -0.08 0.22 -0.75 4.63 4.01 1hthA4 HIS 9 HB2 0.00 -0.04 0.07 -0.04 3.26 3.25 1hthA4 HIS 9 HB3 -0.00 0.07 0.10 -0.04 3.20 3.32 1hthA4 HIS 9 HD2 -0.00 0.13 -0.05 -0.04 6.97 7.00 1hthA4 HIS 9 HE1 0.00 -0.01 -0.05 -0.04 7.75 7.65 1hthA4 ASN 10 H -0.17 0.21 -0.79 -0.55 8.53 7.23 1hthA4 ASN 10 HA -0.47 0.14 0.53 -0.75 4.76 4.20 1hthA4 ASN 10 HB2 -0.12 0.11 0.14 -0.04 2.88 2.96 1hthA4 ASN 10 HB3 -0.14 -0.00 0.03 -0.04 2.79 2.64 1hthA4 ASN 10 HD21 -0.05 -0.01 -0.05 -0.04 7.03 6.88 1hthA4 ASN 10 HD22 -0.11 0.00 -0.01 -0.04 7.74 7.58 1hthA4 LEU 11 H -0.09 0.10 0.14 -0.55 8.37 7.98 1hthA4 LEU 11 HA -0.06 0.05 0.37 -0.75 4.35 3.95 1hthA4 LEU 11 HB2 -0.06 0.05 0.15 -0.04 1.64 1.74 1hthA4 LEU 11 HB3 -0.03 -0.07 0.08 -0.04 1.64 1.57 1hthA4 LEU 11 HG -0.13 -0.05 0.08 -0.04 1.64 1.49 1hthA4 LEU 11 HD13 -0.16 0.02 0.05 -0.04 0.93 0.80 1hthA4 LEU 11 HD23 -0.10 -0.00 0.03 -0.04 0.89 0.77 1hthA4 GLY 12 H -0.02 0.06 -0.26 -0.55 8.43 7.66 1hthA4 GLY 12 HA2 0.01 0.08 0.15 -0.51 4.01 3.74 1hthA4 GLY 12 HA3 0.00 0.23 0.35 -0.51 4.01 4.09 1hthA4 HIS 14 H 0.08 0.20 -0.34 -0.55 8.41 7.80 1hthA4 HIS 14 HA -0.00 0.02 0.22 -0.75 4.63 4.11 1hthA4 HIS 14 HB2 0.00 0.02 0.09 -0.04 3.26 3.34 1hthA4 HIS 14 HB3 0.00 -0.08 0.06 -0.04 3.20 3.14 1hthA4 HIS 14 HD2 0.01 0.03 -0.00 -0.04 6.97 6.96 1hthA4 HIS 14 HE1 0.00 0.05 0.00 -0.04 7.75 7.77 1hthA4 LEU 15 H 0.21 0.20 0.08 -0.55 8.37 8.31 1hthA4 LEU 15 HA -0.02 0.18 0.66 -0.75 4.35 4.41 1hthA4 LEU 15 HB2 -0.02 0.00 0.11 -0.04 1.64 1.69 1hthA4 LEU 15 HB3 -0.00 0.03 0.17 -0.04 1.64 1.80 1hthA4 LEU 15 HG 0.10 -0.03 0.10 -0.04 1.64 1.76 1hthA4 LEU 15 HD13 0.03 0.01 0.03 -0.04 0.93 0.96 1hthA4 LEU 15 HD23 0.05 0.03 -0.15 -0.04 0.89 0.78 1hthA4 ASN 16 H -0.41 0.10 -0.76 -0.55 8.53 6.91 1hthA4 ASN 16 HA -0.19 0.15 0.57 -0.75 4.76 4.54 1hthA4 ASN 16 HB2 -1.02 -0.04 0.03 -0.04 2.88 1.80 1hthA4 ASN 16 HB3 -0.19 0.04 -0.08 -0.04 2.79 2.52 1hthA4 ASN 16 HD21 -0.04 0.01 -0.01 -0.04 7.03 6.95 1hthA4 ASN 16 HD22 -0.02 0.02 0.01 -0.04 7.74 7.70 1hthA4 GLU 17 H -0.08 0.25 -0.34 -0.55 8.60 7.88 1hthA4 GLU 17 HA -0.02 0.11 0.34 -0.75 4.29 3.97 1hthA4 GLU 17 HB2 -0.02 0.07 0.11 -0.04 2.09 2.21 1hthA4 GLU 17 HB3 -0.01 -0.00 0.10 -0.04 1.99 2.03 1hthA4 GLU 17 HG2 0.01 -0.02 -0.01 -0.04 2.34 2.28 1hthA4 GLU 17 HG3 -0.02 -0.13 0.02 -0.04 2.34 2.17 1hthA4 GLU 19 H -0.02 0.25 -0.05 -0.55 8.60 8.24 1hthA4 GLU 19 HA 0.04 -0.02 0.29 -0.75 4.29 3.85 1hthA4 GLU 19 HB2 0.01 0.30 0.07 -0.04 2.09 2.43 1hthA4 GLU 19 HB3 0.11 -0.04 -0.09 -0.04 1.99 1.93 1hthA4 GLU 19 HG2 0.07 -0.05 0.10 -0.04 2.34 2.42 1hthA4 GLU 19 HG3 0.01 0.03 0.11 -0.04 2.34 2.45 1hthA4 ARG 20 H -0.02 0.27 0.29 -0.55 8.46 8.45 1hthA4 ARG 20 HA -0.30 0.13 0.83 -0.75 4.34 4.25 1hthA4 ARG 20 HB2 -0.20 0.01 0.20 -0.04 1.90 1.87 1hthA4 ARG 20 HB3 -0.19 0.04 0.10 -0.04 1.80 1.71 1hthA4 ARG 20 HG2 0.00 0.08 0.08 -0.04 1.67 1.80 1hthA4 ARG 20 HG3 0.05 0.05 0.04 -0.04 1.67 1.77 1hthA4 ARG 20 HD2 0.44 0.01 -0.19 -0.04 3.22 3.45 1hthA4 ARG 20 HD3 0.14 -0.02 -0.21 -0.04 3.22 3.09 1hthA4 VAL 21 H -0.18 0.24 0.19 -0.55 8.24 7.94 1hthA4 VAL 21 HA -0.29 0.06 0.26 -0.75 4.13 3.41 1hthA4 VAL 21 HB -0.13 0.02 0.12 -0.04 2.12 2.10 1hthA4 VAL 21 HG13 -0.08 -0.05 -0.09 -0.04 0.97 0.71 1hthA4 VAL 21 HG23 -0.10 0.02 -0.02 -0.04 0.95 0.80 1hthA4 GLU 22 H -0.12 -0.11 -1.16 -0.55 8.60 6.66 1hthA4 GLU 22 HA -0.05 0.07 0.32 -0.75 4.29 3.88 1hthA4 GLU 22 HB2 -0.00 0.02 -0.02 -0.04 2.09 2.04 1hthA4 GLU 22 HB3 0.01 -0.13 -0.18 -0.04 1.99 1.65 1hthA4 GLU 22 HG2 0.15 0.07 0.06 -0.04 2.34 2.58 1hthA4 GLU 22 HG3 0.05 -0.00 -0.42 -0.04 2.34 1.93 1hthA4 TRP 23 H 0.11 0.39 0.03 -0.55 7.97 7.95 1hthA4 TRP 23 HA -0.08 0.02 0.47 -0.75 4.62 4.27 1hthA4 TRP 23 HB2 -0.04 -0.04 0.12 -0.04 3.23 3.23 1hthA4 TRP 23 HB3 -0.04 0.24 0.32 -0.04 3.23 3.70 1hthA4 TRP 23 HD1 -0.03 0.11 0.03 -0.04 7.22 7.29 1hthA4 TRP 23 HE1 -0.02 -0.01 0.02 -0.04 10.20 10.15 1hthA4 TRP 23 HE3 -0.05 -0.03 -0.84 -0.04 7.59 6.63 1hthA4 TRP 23 HZ2 -0.02 -0.00 -0.01 -0.04 7.44 7.37 1hthA4 TRP 23 HZ3 -0.03 -0.03 -0.08 -0.04 7.13 6.95 1hthA4 TRP 23 HH2 -0.02 0.01 -0.02 -0.04 7.19 7.12 1hthA4 LEU 24 H -1.62 0.37 0.07 -0.55 8.37 6.65 1hthA4 LEU 24 HA -1.94 -0.05 0.29 -0.75 4.35 1.89 1hthA4 LEU 24 HB2 -0.93 0.09 -0.37 -0.04 1.64 0.39 1hthA4 LEU 24 HB3 -0.62 0.04 -0.15 -0.04 1.64 0.86 1hthA4 LEU 24 HG -2.17 -0.00 0.03 -0.04 1.64 -0.55 1hthA4 LEU 24 HD13 -1.34 -0.02 -0.01 -0.04 0.93 -0.47 1hthA4 LEU 24 HD23 -0.36 0.00 -0.04 -0.04 0.89 0.44 1hthA4 ARG 25 H -0.26 0.29 -0.95 -0.55 8.46 6.99 1hthA4 ARG 25 HA -0.13 -0.03 0.42 -0.75 4.34 3.85 1hthA4 ARG 25 HB2 -0.11 0.25 0.24 -0.04 1.90 2.24 1hthA4 ARG 25 HB3 -0.08 0.11 0.20 -0.04 1.80 2.00 1hthA4 ARG 25 HG2 -0.05 -0.05 -0.09 -0.04 1.67 1.44 1hthA4 ARG 25 HG3 -0.06 -0.02 0.05 -0.04 1.67 1.60 1hthA4 ARG 25 HD2 -0.06 0.02 0.02 -0.04 3.22 3.16 1hthA4 ARG 25 HD3 -0.04 -0.05 -0.01 -0.04 3.22 3.08 1hthA4 LYS 26 H -0.02 0.44 0.03 -0.55 8.42 8.32 1hthA4 LYS 26 HA -0.05 0.02 0.30 -0.75 4.32 3.84 1hthA4 LYS 26 HB2 0.02 0.09 0.10 -0.04 1.87 2.04 1hthA4 LYS 26 HB3 -0.13 -0.14 0.07 -0.04 1.79 1.55 1hthA4 LYS 26 HG2 -0.22 -0.02 0.01 -0.04 1.46 1.20 1hthA4 LYS 26 HG3 -0.11 0.15 0.11 -0.04 1.46 1.56 1hthA4 LYS 26 HD2 -0.26 -0.00 0.02 -0.04 1.69 1.40 1hthA4 LYS 26 HD3 -0.62 -0.06 0.03 -0.04 1.68 1.00 1hthA4 LYS 26 HE2 -2.20 -0.04 0.01 -0.04 2.99 0.72 1hthA4 LYS 26 HE3 -0.62 0.01 -0.00 -0.04 2.99 2.33 1hthA4 LYS 27 H 0.05 0.38 -0.95 -0.55 8.42 7.35 1hthA4 LYS 27 HA 0.16 -0.11 0.45 -0.75 4.32 4.06 1hthA4 LYS 27 HB2 0.14 0.15 0.17 -0.04 1.87 2.29 1hthA4 LYS 27 HB3 0.06 0.01 0.05 -0.04 1.79 1.87 1hthA4 LYS 27 HG2 0.41 -0.05 0.02 -0.04 1.46 1.80 1hthA4 LYS 27 HG3 0.46 -0.03 0.01 -0.04 1.46 1.87 1hthA4 LYS 27 HD2 0.11 0.02 -0.05 -0.04 1.69 1.74 1hthA4 LYS 27 HD3 0.10 -0.04 0.02 -0.04 1.68 1.72 1hthA4 LYS 27 HE2 0.15 0.00 0.00 -0.04 2.99 3.10 1hthA4 LYS 27 HE3 0.08 0.01 0.01 -0.04 2.99 3.05 1hthA4 LEU 28 H 0.07 0.08 0.22 -0.55 8.37 8.19 1hthA4 LEU 28 HA 0.04 -0.03 0.38 -0.75 4.35 3.98 1hthA4 LEU 28 HB2 0.01 0.33 0.32 -0.04 1.64 2.26 1hthA4 LEU 28 HB3 0.01 -0.06 0.16 -0.04 1.64 1.71 1hthA4 LEU 28 HG 0.05 -0.24 -0.62 -0.04 1.64 0.79 1hthA4 LEU 28 HD13 -0.00 0.03 -0.07 -0.04 0.93 0.84 1hthA4 LEU 28 HD23 0.02 -0.01 -0.00 -0.04 0.89 0.86 1hthA4 GLN 29 H 0.03 0.37 -0.73 -0.55 8.47 7.61 1hthA4 GLN 29 HA 0.05 0.18 0.78 -0.75 4.36 4.62 1hthA4 GLN 29 HB2 0.00 0.17 -0.11 -0.04 2.15 2.18 1hthA4 GLN 29 HB3 0.02 -0.06 0.07 -0.04 2.02 2.01 1hthA4 GLN 29 HG2 -0.01 -0.04 -0.04 -0.04 2.40 2.27 1hthA4 GLN 29 HG3 0.00 0.01 0.00 -0.04 2.39 2.36 1hthA4 GLN 29 HE21 -0.02 -0.05 -0.06 -0.04 6.97 6.79 1hthA4 GLN 29 HE22 -0.01 -0.05 -0.06 -0.04 7.69 7.53 1hthA4 ASP 30 H 0.04 0.05 0.11 -0.55 8.40 8.05 1hthA4 ASP 30 HA 0.02 0.06 0.55 -0.75 4.63 4.51 1hthA4 ASP 30 HB2 0.04 -0.06 0.15 -0.04 2.71 2.80 1hthA4 ASP 30 HB3 0.04 -0.00 -0.01 -0.04 2.70 2.69 1hthA4 VAL 31 H 0.07 0.07 -0.31 -0.55 8.24 7.52 1hthA4 VAL 31 HA 0.05 0.16 0.57 -0.75 4.13 4.16 1hthA4 VAL 31 HB 0.05 0.03 0.15 -0.04 2.12 2.31 1hthA4 VAL 31 HG13 0.04 -0.02 -0.04 -0.04 0.97 0.90 1hthA4 VAL 31 HG23 0.10 0.01 -0.13 -0.04 0.95 0.88 1hthA4 HIS 32 H 0.12 0.22 -1.05 -0.55 8.41 7.15 1hthA4 HIS 32 HA 0.03 0.09 0.44 -0.75 4.63 4.44 1hthA4 HIS 32 HB2 0.02 -0.09 -0.39 -0.04 3.26 2.77 1hthA4 HIS 32 HB3 0.02 0.01 0.19 -0.04 3.20 3.38 1hthA4 HIS 32 HD2 0.02 0.00 -0.00 -0.04 6.97 6.94 1hthA4 HIS 32 HE1 0.01 -0.04 0.01 -0.04 7.75 7.69 1hthA4 ASN 33 H 0.07 0.24 -0.15 -0.55 8.53 8.14 1hthA4 ASN 33 HA 0.10 -0.00 0.36 -0.75 4.76 4.46 1hthA4 ASN 33 HB2 0.12 0.17 -0.45 -0.04 2.88 2.68 1hthA4 ASN 33 HB3 0.17 -0.11 0.07 -0.04 2.79 2.88 1hthA4 ASN 33 HD21 0.10 0.18 0.20 -0.04 7.03 7.47 1hthA4 ASN 33 HD22 0.07 -0.13 0.09 -0.04 7.74 7.73 1hthA4 PHE 34 H 0.27 0.14 0.04 -0.55 8.34 8.24 1hthA4 PHE 34 HA 0.02 0.06 0.20 -0.75 4.62 4.15 1hthA4 PHE 34 HB2 0.03 0.03 0.19 -0.04 3.15 3.35 1hthA4 PHE 34 HB3 0.02 0.02 0.11 -0.04 3.06 3.17 1hthA4 PHE 34 HD2 0.02 -0.01 0.02 -0.04 7.28 7.27 1hthA4 PHE 34 HE2 0.02 -0.01 0.01 -0.04 7.38 7.36 1hthA4 PHE 34 HZ 0.02 -0.01 0.01 -0.04 7.32 7.30