============================================================================= 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. PHE 5 1.000 10.469 16.593 13.498 -99.200 -91.000 PHE 7 1.000 8.226 8.954 2.480 -99.200 -91.000 HIS 8 0.900 2.950 6.080 7.741 -99.200 -91.000 HIS 16 0.900 16.506 7.446 10.936 -99.200 -91.000 TRP 19 1.040 17.451 6.892 6.034 -99.200 -91.000 TRP6 19 1.020 17.213 4.692 6.852 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ajjA1 PRO 4 HA -0.03 -0.04 0.11 -0.51 4.44 3.98 1ajjA1 PRO 4 HB2 -0.08 -0.27 0.15 -0.04 2.28 2.04 1ajjA1 PRO 4 HB3 0.14 0.01 0.04 -0.04 2.02 2.17 1ajjA1 PRO 4 HG2 0.00 -0.01 0.02 -0.04 2.03 2.00 1ajjA1 PRO 4 HG3 0.03 -0.01 0.02 -0.04 2.03 2.03 1ajjA1 PRO 4 HD2 -0.04 0.01 -0.03 -0.04 3.68 3.59 1ajjA1 PRO 4 HD3 -0.01 -0.02 0.01 -0.04 3.65 3.58 1ajjA1 CYS 5 H -0.30 0.06 0.02 -0.55 8.50 7.72 1ajjA1 CYS 5 HA -0.24 0.03 0.37 -0.75 4.58 3.99 1ajjA1 CYS 5 HB2 -0.26 0.01 -0.06 -0.04 2.97 2.63 1ajjA1 CYS 5 HB3 -0.22 0.08 -0.05 -0.04 2.97 2.74 1ajjA1 SER 6 H -0.15 0.04 0.11 -0.55 8.46 7.91 1ajjA1 SER 6 HA -0.13 0.10 0.51 -0.75 4.49 4.22 1ajjA1 SER 6 HB2 -0.12 -0.02 0.01 -0.04 3.95 3.77 1ajjA1 SER 6 HB3 -0.11 0.00 0.09 -0.04 3.93 3.87 1ajjA1 ALA 7 H -0.22 0.09 0.14 -0.55 8.40 7.86 1ajjA1 ALA 7 HA -0.38 0.05 0.30 -0.75 4.34 3.55 1ajjA1 ALA 7 HB3 -0.80 0.01 0.11 -0.04 1.41 0.69 1ajjA1 PHE 8 H -0.25 0.15 0.11 -0.55 8.34 7.81 1ajjA1 PHE 8 HA 0.00 0.03 0.34 -0.75 4.62 4.23 1ajjA1 PHE 8 HB2 -0.02 0.14 0.15 -0.04 3.15 3.39 1ajjA1 PHE 8 HB3 0.01 -0.05 0.10 -0.04 3.06 3.08 1ajjA1 PHE 8 HD2 -0.00 0.04 -0.05 -0.04 7.28 7.23 1ajjA1 PHE 8 HE2 -0.00 0.02 -0.03 -0.04 7.38 7.32 1ajjA1 PHE 8 HZ -0.00 0.02 -0.02 -0.04 7.32 7.27 1ajjA1 GLU 9 H -0.03 0.45 -0.57 -0.55 8.60 7.90 1ajjA1 GLU 9 HA 0.03 -0.10 0.35 -0.75 4.29 3.82 1ajjA1 GLU 9 HB2 -0.11 0.08 -0.01 -0.04 2.09 2.00 1ajjA1 GLU 9 HB3 -0.10 0.01 -0.06 -0.04 1.99 1.80 1ajjA1 GLU 9 HG2 -0.15 -0.14 -0.15 -0.04 2.34 1.86 1ajjA1 GLU 9 HG3 -0.08 0.15 -0.10 -0.04 2.34 2.27 1ajjA1 PHE 10 H 0.17 0.37 0.10 -0.55 8.34 8.43 1ajjA1 PHE 10 HA 0.06 0.11 0.65 -0.75 4.62 4.68 1ajjA1 PHE 10 HB2 0.07 0.09 0.06 -0.04 3.15 3.33 1ajjA1 PHE 10 HB3 0.07 -0.08 -0.03 -0.04 3.06 2.99 1ajjA1 PHE 10 HD2 0.08 -0.04 -0.17 -0.04 7.28 7.11 1ajjA1 PHE 10 HE2 0.06 -0.13 -0.18 -0.04 7.38 7.09 1ajjA1 PHE 10 HZ 0.04 0.05 -0.19 -0.04 7.32 7.18 1ajjA1 HIS 11 H -0.60 0.21 0.10 -0.55 8.41 7.58 1ajjA1 HIS 11 HA -0.17 0.20 0.91 -0.75 4.63 4.81 1ajjA1 HIS 11 HB2 -0.20 0.02 0.02 -0.04 3.26 3.06 1ajjA1 HIS 11 HB3 -0.29 -0.02 0.10 -0.04 3.20 2.94 1ajjA1 HIS 11 HD2 -0.08 0.17 -0.29 -0.04 6.97 6.73 1ajjA1 HIS 11 HE1 -0.06 -0.03 -0.02 -0.04 7.75 7.60 1ajjA1 CYS 12 H 0.14 0.61 0.17 -0.55 8.50 8.87 1ajjA1 CYS 12 HA 0.18 -0.00 0.43 -0.75 4.58 4.42 1ajjA1 CYS 12 HB2 0.11 -0.01 0.01 -0.04 2.97 3.05 1ajjA1 CYS 12 HB3 0.12 -0.28 0.03 -0.04 2.97 2.81 1ajjA1 LEU 13 H 0.04 0.07 0.17 -0.55 8.37 8.10 1ajjA1 LEU 13 HA -0.15 0.21 0.34 -0.75 4.35 3.99 1ajjA1 LEU 13 HB2 0.01 -0.08 0.11 -0.04 1.64 1.63 1ajjA1 LEU 13 HB3 -0.03 0.08 0.12 -0.04 1.64 1.76 1ajjA1 LEU 13 HG 0.03 -0.07 0.11 -0.04 1.64 1.67 1ajjA1 LEU 13 HD13 0.02 0.02 0.04 -0.04 0.93 0.96 1ajjA1 LEU 13 HD23 -0.08 0.03 0.00 -0.04 0.89 0.81 1ajjA1 SER 14 H 0.02 -0.14 -0.31 -0.55 8.46 7.49 1ajjA1 SER 14 HA -0.00 0.21 0.49 -0.75 4.49 4.43 1ajjA1 SER 14 HB2 0.03 0.10 0.10 -0.04 3.95 4.13 1ajjA1 SER 14 HB3 0.03 0.06 0.05 -0.04 3.93 4.03 1ajjA1 GLY 15 H -0.04 0.51 -0.54 -0.55 8.43 7.81 1ajjA1 GLY 15 HA2 -0.04 0.06 0.20 -0.51 4.01 3.71 1ajjA1 GLY 15 HA3 0.03 0.18 0.56 -0.51 4.01 4.27 1ajjA1 GLU 16 H 0.08 -0.04 -0.20 -0.55 8.60 7.90 1ajjA1 GLU 16 HA 0.06 0.15 0.45 -0.75 4.29 4.19 1ajjA1 GLU 16 HB2 0.05 0.08 0.08 -0.04 2.09 2.26 1ajjA1 GLU 16 HB3 0.06 0.05 0.06 -0.04 1.99 2.12 1ajjA1 GLU 16 HG2 0.13 -0.09 -0.22 -0.04 2.34 2.11 1ajjA1 GLU 16 HG3 0.10 0.12 -0.09 -0.04 2.34 2.44 1ajjA1 CYS 17 H -0.01 0.19 0.20 -0.55 8.50 8.33 1ajjA1 CYS 17 HA -0.02 0.32 0.97 -0.75 4.58 5.09 1ajjA1 CYS 17 HB2 -0.13 -0.03 0.13 -0.04 2.97 2.90 1ajjA1 CYS 17 HB3 -0.16 0.02 -0.03 -0.04 2.97 2.77 1ajjA1 ILE 18 H 0.06 0.67 0.27 -0.55 8.25 8.70 1ajjA1 ILE 18 HA -0.21 0.20 0.94 -0.75 4.18 4.36 1ajjA1 ILE 18 HB 0.23 0.00 0.03 -0.04 1.89 2.11 1ajjA1 ILE 18 HG12 0.39 0.08 -0.05 -0.04 1.49 1.87 1ajjA1 ILE 18 HG13 0.26 0.09 -0.30 -0.04 1.21 1.22 1ajjA1 ILE 18 HG23 0.23 -0.02 -0.32 -0.04 0.93 0.79 1ajjA1 ILE 18 HD13 0.31 -0.02 -0.18 -0.04 0.88 0.95 1ajjA1 HIS 19 H -0.92 0.15 0.12 -0.55 8.41 7.22 1ajjA1 HIS 19 HA -0.29 0.09 0.40 -0.75 4.63 4.08 1ajjA1 HIS 19 HB2 -2.03 0.02 0.10 -0.04 3.26 1.31 1ajjA1 HIS 19 HB3 -0.51 -0.07 0.00 -0.04 3.20 2.58 1ajjA1 HIS 19 HD2 -1.91 0.01 0.05 -0.04 6.97 5.08 1ajjA1 HIS 19 HE1 -0.13 0.03 0.01 -0.04 7.75 7.61 1ajjA1 SER 20 H 0.04 0.19 0.13 -0.55 8.46 8.28 1ajjA1 SER 20 HA 0.15 0.07 0.42 -0.75 4.49 4.37 1ajjA1 SER 20 HB2 0.11 0.05 0.13 -0.04 3.95 4.20 1ajjA1 SER 20 HB3 0.13 0.19 0.04 -0.04 3.93 4.25 1ajjA1 SER 21 H 0.06 -0.00 -0.29 -0.55 8.46 7.68 1ajjA1 SER 21 HA 0.11 0.16 0.29 -0.75 4.49 4.29 1ajjA1 SER 21 HB2 0.32 0.04 -0.13 -0.04 3.95 4.14 1ajjA1 SER 21 HB3 0.11 0.05 0.07 -0.04 3.93 4.11 1ajjA1 TRP 22 H 0.27 0.54 -0.54 -0.55 7.97 7.70 1ajjA1 TRP 22 HA -0.01 0.13 0.53 -0.75 4.62 4.52 1ajjA1 TRP 22 HB2 0.09 0.16 0.01 -0.04 3.23 3.45 1ajjA1 TRP 22 HB3 0.03 -0.07 0.06 -0.04 3.23 3.21 1ajjA1 TRP 22 HD1 0.01 -0.00 -0.56 -0.04 7.22 6.64 1ajjA1 TRP 22 HE1 -0.08 0.03 -0.06 -0.04 10.20 10.04 1ajjA1 TRP 22 HE3 0.08 -0.04 -0.01 -0.04 7.59 7.59 1ajjA1 TRP 22 HZ2 0.03 0.03 -0.01 -0.04 7.44 7.45 1ajjA1 TRP 22 HZ3 0.08 0.04 0.01 -0.04 7.13 7.22 1ajjA1 TRP 22 HH2 0.11 0.03 0.01 -0.04 7.19 7.30 1ajjA1 ARG 23 H 0.10 0.39 -0.31 -0.55 8.46 8.09 1ajjA1 ARG 23 HA -0.34 0.05 0.65 -0.75 4.34 3.95 1ajjA1 ARG 23 HB2 -0.21 -0.13 0.12 -0.04 1.90 1.65 1ajjA1 ARG 23 HB3 -0.00 0.20 0.20 -0.04 1.80 2.16 1ajjA1 ARG 23 HG2 -0.00 -0.05 0.01 -0.04 1.67 1.59 1ajjA1 ARG 23 HG3 -0.07 0.03 -0.18 -0.04 1.67 1.40 1ajjA1 ARG 23 HD2 -0.34 0.18 0.11 -0.04 3.22 3.13 1ajjA1 ARG 23 HD3 -1.13 -0.15 0.07 -0.04 3.22 1.97 1ajjA1 CYS 24 H -0.14 0.57 0.30 -0.55 8.50 8.68 1ajjA1 CYS 24 HA -0.06 -0.04 0.35 -0.75 4.58 4.07 1ajjA1 CYS 24 HB2 -0.03 0.15 -0.15 -0.04 2.97 2.91 1ajjA1 CYS 24 HB3 -0.03 -0.04 0.18 -0.04 2.97 3.04 1ajjA1 ASP 25 H -0.04 0.17 -0.23 -0.55 8.40 7.75 1ajjA1 ASP 25 HA -0.02 0.23 0.80 -0.75 4.63 4.89 1ajjA1 ASP 25 HB2 -0.04 -0.06 0.12 -0.04 2.71 2.69 1ajjA1 ASP 25 HB3 0.04 0.35 -0.05 -0.04 2.70 3.00 1ajjA1 GLY 26 H -0.05 0.06 -0.23 -0.55 8.43 7.67 1ajjA1 GLY 26 HA2 -0.04 0.02 0.25 -0.51 4.01 3.72 1ajjA1 GLY 26 HA3 -0.05 0.17 0.53 -0.51 4.01 4.15 1ajjA1 GLY 27 H -0.12 0.20 -0.35 -0.55 8.43 7.61 1ajjA1 GLY 27 HA2 -0.08 0.16 0.52 -0.51 4.01 4.09 1ajjA1 GLY 27 HA3 -0.15 0.01 0.21 -0.51 4.01 3.57 1ajjA1 PRO 28 HA -0.02 -0.08 0.56 -0.51 4.44 4.39 1ajjA1 PRO 28 HB2 -0.00 0.05 -0.01 -0.04 2.28 2.28 1ajjA1 PRO 28 HB3 -0.01 -0.00 0.10 -0.04 2.02 2.07 1ajjA1 PRO 28 HG2 -0.02 0.03 0.11 -0.04 2.03 2.10 1ajjA1 PRO 28 HG3 -0.02 0.06 0.09 -0.04 2.03 2.12 1ajjA1 PRO 28 HD2 -0.05 0.07 0.24 -0.04 3.68 3.90 1ajjA1 PRO 28 HD3 -0.04 0.31 0.25 -0.04 3.65 4.12 1ajjA1 ASP 29 H 0.04 -0.06 0.18 -0.55 8.40 8.01 1ajjA1 ASP 29 HA 0.03 0.30 0.95 -0.75 4.63 5.16 1ajjA1 ASP 29 HB2 0.24 -0.07 0.02 -0.04 2.71 2.85 1ajjA1 ASP 29 HB3 0.36 -0.03 -0.03 -0.04 2.70 2.96 1ajjA1 CYS 30 H 0.10 -0.10 0.10 -0.55 8.50 8.06 1ajjA1 CYS 30 HA 0.13 0.20 0.56 -0.75 4.58 4.72 1ajjA1 CYS 30 HB2 0.12 -0.21 0.04 -0.04 2.97 2.87 1ajjA1 CYS 30 HB3 0.13 -0.10 0.04 -0.04 2.97 3.00 1ajjA1 LYS 31 H 0.07 0.15 0.14 -0.55 8.42 8.23 1ajjA1 LYS 31 HA 0.04 0.18 0.25 -0.75 4.32 4.05 1ajjA1 LYS 31 HB2 0.04 -0.12 0.12 -0.04 1.87 1.88 1ajjA1 LYS 31 HB3 0.03 0.09 0.03 -0.04 1.79 1.90 1ajjA1 LYS 31 HG2 0.04 0.07 0.05 -0.04 1.46 1.58 1ajjA1 LYS 31 HG3 0.05 -0.04 0.09 -0.04 1.46 1.52 1ajjA1 LYS 31 HD2 0.04 -0.00 0.04 -0.04 1.69 1.72 1ajjA1 LYS 31 HD3 0.03 0.03 0.03 -0.04 1.68 1.72 1ajjA1 LYS 31 HE2 0.02 0.03 0.02 -0.04 2.99 3.03 1ajjA1 LYS 31 HE3 0.03 0.02 0.02 -0.04 2.99 3.01 1ajjA1 ASP 32 H 0.06 -0.12 -0.23 -0.55 8.40 7.56 1ajjA1 ASP 32 HA 0.03 0.33 0.75 -0.75 4.63 4.99 1ajjA1 ASP 32 HB2 0.03 0.12 0.13 -0.04 2.71 2.96 1ajjA1 ASP 32 HB3 0.03 0.08 0.00 -0.04 2.70 2.76 1ajjA1 LYS 33 H 0.05 0.42 -0.54 -0.55 8.42 7.80 1ajjA1 LYS 33 HA 0.04 -0.04 0.26 -0.75 4.32 3.83 1ajjA1 LYS 33 HB2 0.02 0.21 -0.14 -0.04 1.87 1.92 1ajjA1 LYS 33 HB3 0.01 -0.03 0.14 -0.04 1.79 1.87 1ajjA1 LYS 33 HG2 0.01 -0.01 -0.03 -0.04 1.46 1.39 1ajjA1 LYS 33 HG3 0.02 0.07 -0.26 -0.04 1.46 1.25 1ajjA1 LYS 33 HD2 0.01 0.02 -0.08 -0.04 1.69 1.59 1ajjA1 LYS 33 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.62 1ajjA1 LYS 33 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 1ajjA1 LYS 33 HE3 0.01 0.03 -0.04 -0.04 2.99 2.95 1ajjA1 SER 34 H 0.10 -0.07 -0.39 -0.55 8.46 7.56 1ajjA1 SER 34 HA 0.08 0.18 0.26 -0.75 4.49 4.26 1ajjA1 SER 34 HB2 0.20 0.16 0.12 -0.04 3.95 4.38 1ajjA1 SER 34 HB3 0.10 0.10 0.09 -0.04 3.93 4.18 1ajjA1 ASP 35 H 0.12 -0.12 -0.37 -0.55 8.40 7.49 1ajjA1 ASP 35 HA -0.79 0.17 0.43 -0.75 4.63 3.69 1ajjA1 ASP 35 HB2 -0.29 0.19 0.02 -0.04 2.71 2.59 1ajjA1 ASP 35 HB3 -0.00 -0.07 -0.02 -0.04 2.70 2.58 1ajjA1 GLU 36 H -0.03 0.46 -0.31 -0.55 8.60 8.18 1ajjA1 GLU 36 HA -0.07 0.11 0.80 -0.75 4.29 4.37 1ajjA1 GLU 36 HB2 -0.02 0.06 0.05 -0.04 2.09 2.14 1ajjA1 GLU 36 HB3 -0.03 0.04 0.10 -0.04 1.99 2.06 1ajjA1 GLU 36 HG2 -0.04 -0.17 -0.28 -0.04 2.34 1.81 1ajjA1 GLU 36 HG3 -0.04 0.09 -0.41 -0.04 2.34 1.94 1ajjA1 GLU 37 H -0.00 0.21 -0.12 -0.55 8.60 8.14 1ajjA1 GLU 37 HA 0.01 0.03 0.56 -0.75 4.29 4.14 1ajjA1 GLU 37 HB2 0.06 0.13 0.22 -0.04 2.09 2.46 1ajjA1 GLU 37 HB3 0.04 0.01 -0.07 -0.04 1.99 1.93 1ajjA1 GLU 37 HG2 0.03 0.02 -0.02 -0.04 2.34 2.33 1ajjA1 GLU 37 HG3 0.04 -0.03 0.03 -0.04 2.34 2.34 1ajjA1 ASN 38 H 0.01 0.12 0.18 -0.55 8.53 8.29 1ajjA1 ASN 38 HA 0.01 -0.01 0.25 -0.75 4.76 4.25 1ajjA1 ASN 38 HB2 0.02 0.24 0.06 -0.04 2.88 3.16 1ajjA1 ASN 38 HB3 0.02 -0.02 0.21 -0.04 2.79 2.95 1ajjA1 ASN 38 HD21 0.03 -0.02 -0.05 -0.04 7.03 6.94 1ajjA1 ASN 38 HD22 0.04 0.06 -0.13 -0.04 7.74 7.66 1ajjA1 CYS 39 H -0.01 0.26 -0.17 -0.55 8.50 8.04 1ajjA1 CYS 39 HA -0.01 0.15 0.80 -0.75 4.58 4.76 1ajjA1 CYS 39 HB2 -0.03 0.11 0.10 -0.04 2.97 3.11 1ajjA1 CYS 39 HB3 -0.03 0.01 -0.01 -0.04 2.97 2.90 1ajjA1 ALA 40 H -0.01 0.16 -0.01 -0.55 8.40 8.00 1ajjA1 ALA 40 HA -0.01 0.22 0.65 -0.75 4.34 4.45 1ajjA1 ALA 40 HB3 -0.00 0.02 -0.01 -0.04 1.41 1.37