============================================================================= 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 5 1.040 -8.010 -3.293 -1.659 -99.200 -91.000 TRP6 5 1.020 -9.619 -5.057 -1.475 -99.200 -91.000 PHE 6 1.000 -1.384 -4.903 -4.742 -99.200 -91.000 HIS 13 0.900 7.409 -3.179 -3.491 -99.200 -91.000 TYR 26 0.840 3.346 -1.193 -5.705 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bgkA4 VAL 1 HA 0.01 -0.09 0.21 -0.75 4.13 3.51 1bgkA4 VAL 1 HB -0.02 0.00 0.04 -0.04 2.12 2.11 1bgkA4 VAL 1 HG13 0.02 -0.01 0.04 -0.04 0.97 0.97 1bgkA4 VAL 1 HG23 0.02 -0.00 -0.15 -0.04 0.95 0.78 1bgkA4 CYS 2 H -0.01 0.05 0.11 -0.55 8.50 8.10 1bgkA4 CYS 2 HA 0.04 0.25 0.85 -0.75 4.58 4.96 1bgkA4 CYS 2 HB2 -0.00 -0.10 0.12 -0.04 2.97 2.95 1bgkA4 CYS 2 HB3 0.02 0.05 0.05 -0.04 2.97 3.05 1bgkA4 ARG 3 H -0.05 0.24 0.18 -0.55 8.46 8.28 1bgkA4 ARG 3 HA -0.13 -0.06 0.25 -0.75 4.34 3.65 1bgkA4 ARG 3 HB2 -0.33 -0.20 0.17 -0.04 1.90 1.51 1bgkA4 ARG 3 HB3 -0.20 0.17 0.45 -0.04 1.80 2.18 1bgkA4 ARG 3 HG2 -0.27 0.16 -0.68 -0.04 1.67 0.83 1bgkA4 ARG 3 HG3 -0.56 0.01 -0.43 -0.04 1.67 0.64 1bgkA4 ARG 3 HD2 -0.84 -0.02 -0.12 -0.04 3.22 2.20 1bgkA4 ARG 3 HD3 -1.19 0.17 -0.10 -0.04 3.22 2.06 1bgkA4 ASP 4 H -0.23 0.09 0.11 -0.55 8.40 7.82 1bgkA4 ASP 4 HA -0.09 0.09 0.41 -0.75 4.63 4.29 1bgkA4 ASP 4 HB2 -0.04 -0.24 0.30 -0.04 2.71 2.68 1bgkA4 ASP 4 HB3 -0.06 -0.13 0.14 -0.04 2.70 2.62 1bgkA4 TRP 5 H -0.10 -0.21 0.33 -0.55 7.97 7.45 1bgkA4 TRP 5 HA -0.12 0.20 0.71 -0.75 4.62 4.65 1bgkA4 TRP 5 HB2 -0.44 -0.08 0.02 -0.04 3.23 2.69 1bgkA4 TRP 5 HB3 -0.37 -0.06 0.02 -0.04 3.23 2.78 1bgkA4 TRP 5 HD1 -0.12 -0.10 -0.12 -0.04 7.22 6.84 1bgkA4 TRP 5 HE1 -0.05 0.04 -0.05 -0.04 10.20 10.10 1bgkA4 TRP 5 HE3 -0.06 -0.06 0.15 -0.04 7.59 7.57 1bgkA4 TRP 5 HZ2 -0.03 0.05 -0.02 -0.04 7.44 7.40 1bgkA4 TRP 5 HZ3 -0.02 -0.04 0.02 -0.04 7.13 7.06 1bgkA4 TRP 5 HH2 -0.02 -0.01 -0.00 -0.04 7.19 7.11 1bgkA4 PHE 6 H -0.14 -0.10 0.15 -0.55 8.34 7.70 1bgkA4 PHE 6 HA 0.16 0.28 0.60 -0.75 4.62 4.90 1bgkA4 PHE 6 HB2 0.10 -0.20 0.12 -0.04 3.15 3.13 1bgkA4 PHE 6 HB3 0.10 0.01 0.21 -0.04 3.06 3.33 1bgkA4 PHE 6 HD2 0.15 0.01 -0.12 -0.04 7.28 7.28 1bgkA4 PHE 6 HE2 0.27 0.02 -0.20 -0.04 7.38 7.43 1bgkA4 PHE 6 HZ 0.10 -0.05 -0.07 -0.04 7.32 7.26 1bgkA4 LYS 7 H 0.26 0.11 0.13 -0.55 8.42 8.37 1bgkA4 LYS 7 HA 0.09 0.33 0.60 -0.75 4.32 4.59 1bgkA4 LYS 7 HB2 0.09 0.06 0.15 -0.04 1.87 2.12 1bgkA4 LYS 7 HB3 0.07 -0.12 0.19 -0.04 1.79 1.88 1bgkA4 LYS 7 HG2 0.04 0.02 0.12 -0.04 1.46 1.59 1bgkA4 LYS 7 HG3 0.04 0.05 0.18 -0.04 1.46 1.70 1bgkA4 LYS 7 HD2 0.05 0.07 0.02 -0.04 1.69 1.79 1bgkA4 LYS 7 HD3 0.07 -0.02 0.02 -0.04 1.68 1.70 1bgkA4 LYS 7 HE2 0.03 -0.03 0.04 -0.04 2.99 2.99 1bgkA4 LYS 7 HE3 0.03 0.04 0.02 -0.04 2.99 3.04 1bgkA4 GLU 8 H 0.12 0.12 -0.89 -0.55 8.60 7.40 1bgkA4 GLU 8 HA 0.02 -0.01 0.31 -0.75 4.29 3.85 1bgkA4 GLU 8 HB2 -0.02 0.02 0.03 -0.04 2.09 2.08 1bgkA4 GLU 8 HB3 0.01 0.09 -0.62 -0.04 1.99 1.43 1bgkA4 GLU 8 HG2 0.02 0.04 0.26 -0.04 2.34 2.63 1bgkA4 GLU 8 HG3 0.01 -0.08 -0.33 -0.04 2.34 1.89 1bgkA4 THR 9 H 0.06 0.44 -0.72 -0.55 8.28 7.50 1bgkA4 THR 9 HA 0.03 0.17 0.64 -0.75 4.39 4.48 1bgkA4 THR 9 HB 0.02 0.06 0.01 -0.04 4.32 4.37 1bgkA4 THR 9 HG23 0.02 0.04 -0.03 -0.04 1.22 1.20 1bgkA4 ALA 10 H 0.10 0.03 -0.16 -0.55 8.40 7.82 1bgkA4 ALA 10 HA -0.03 0.16 0.31 -0.75 4.34 4.03 1bgkA4 ALA 10 HB3 0.18 -0.01 0.03 -0.04 1.41 1.57 1bgkA4 CYS 11 H 0.16 -0.07 -0.82 -0.55 8.50 7.22 1bgkA4 CYS 11 HA 0.08 0.11 0.41 -0.75 4.58 4.43 1bgkA4 CYS 11 HB2 0.06 0.34 0.09 -0.04 2.97 3.43 1bgkA4 CYS 11 HB3 0.05 -0.01 0.11 -0.04 2.97 3.09 1bgkA4 ARG 12 H 0.03 0.30 0.04 -0.55 8.46 8.28 1bgkA4 ARG 12 HA -0.01 0.06 0.40 -0.75 4.34 4.03 1bgkA4 ARG 12 HB2 0.01 0.03 0.21 -0.04 1.90 2.10 1bgkA4 ARG 12 HB3 0.02 0.04 0.03 -0.04 1.80 1.85 1bgkA4 ARG 12 HG2 -0.01 -0.03 0.15 -0.04 1.67 1.74 1bgkA4 ARG 12 HG3 -0.01 0.05 0.11 -0.04 1.67 1.79 1bgkA4 ARG 12 HD2 0.00 -0.01 0.03 -0.04 3.22 3.20 1bgkA4 ARG 12 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.17 1bgkA4 HIS 13 H 0.06 0.31 -0.98 -0.55 8.41 7.25 1bgkA4 HIS 13 HA -0.06 0.08 0.44 -0.75 4.63 4.34 1bgkA4 HIS 13 HB2 -0.07 -0.04 0.03 -0.04 3.26 3.15 1bgkA4 HIS 13 HB3 -0.13 0.22 0.14 -0.04 3.20 3.39 1bgkA4 HIS 13 HD2 -0.04 0.02 -0.04 -0.04 6.97 6.87 1bgkA4 HIS 13 HE1 0.05 -0.05 -0.05 -0.04 7.75 7.65 1bgkA4 ALA 14 H -0.21 0.40 0.03 -0.55 8.40 8.07 1bgkA4 ALA 14 HA -0.50 -0.11 0.44 -0.75 4.34 3.42 1bgkA4 ALA 14 HB3 -0.45 0.03 0.02 -0.04 1.41 0.98 1bgkA4 LYS 15 H -0.10 0.31 -0.39 -0.55 8.42 7.68 1bgkA4 LYS 15 HA -0.04 0.03 0.48 -0.75 4.32 4.04 1bgkA4 LYS 15 HB2 -0.02 0.04 -0.28 -0.04 1.87 1.56 1bgkA4 LYS 15 HB3 -0.03 -0.12 0.13 -0.04 1.79 1.73 1bgkA4 LYS 15 HG2 -0.02 0.08 0.07 -0.04 1.46 1.55 1bgkA4 LYS 15 HG3 -0.03 -0.01 -0.38 -0.04 1.46 1.00 1bgkA4 LYS 15 HD2 -0.02 -0.11 0.18 -0.04 1.69 1.70 1bgkA4 LYS 15 HD3 -0.01 0.09 0.12 -0.04 1.68 1.84 1bgkA4 LYS 15 HE2 -0.02 -0.02 -0.19 -0.04 2.99 2.72 1bgkA4 LYS 15 HE3 -0.02 -0.05 0.02 -0.04 2.99 2.90 1bgkA4 SER 16 H -0.08 0.51 -0.08 -0.55 8.46 8.27 1bgkA4 SER 16 HA -0.04 0.12 0.61 -0.75 4.49 4.43 1bgkA4 SER 16 HB2 -0.04 0.07 0.12 -0.04 3.95 4.05 1bgkA4 SER 16 HB3 -0.03 -0.04 0.19 -0.04 3.93 4.01 1bgkA4 LEU 17 H -0.14 0.03 -0.56 -0.55 8.37 7.14 1bgkA4 LEU 17 HA -0.07 0.27 1.09 -0.75 4.35 4.88 1bgkA4 LEU 17 HB2 -0.15 -0.04 0.07 -0.04 1.64 1.48 1bgkA4 LEU 17 HB3 -0.30 0.27 0.03 -0.04 1.64 1.60 1bgkA4 LEU 17 HG -0.30 -0.21 0.19 -0.04 1.64 1.28 1bgkA4 LEU 17 HD13 -0.07 -0.05 -0.23 -0.04 0.93 0.55 1bgkA4 LEU 17 HD23 -1.18 -0.01 -0.24 -0.04 0.89 -0.58 1bgkA4 GLY 18 H -0.09 0.17 0.08 -0.55 8.43 8.04 1bgkA4 GLY 18 HA2 -0.02 0.08 0.31 -0.51 4.01 3.87 1bgkA4 GLY 18 HA3 -0.02 0.21 0.71 -0.51 4.01 4.41 1bgkA4 ASN 19 H -0.05 0.13 0.12 -0.55 8.53 8.19 1bgkA4 ASN 19 HA 0.09 0.06 0.42 -0.75 4.76 4.57 1bgkA4 ASN 19 HB2 0.11 0.06 -0.08 -0.04 2.88 2.93 1bgkA4 ASN 19 HB3 0.37 -0.09 0.05 -0.04 2.79 3.08 1bgkA4 ASN 19 HD21 -0.27 -0.04 -0.02 -0.04 7.03 6.66 1bgkA4 ASN 19 HD22 0.02 0.07 -0.06 -0.04 7.74 7.73 1bgkA4 CYS 20 H -0.02 0.17 -0.23 -0.55 8.50 7.87 1bgkA4 CYS 20 HA 0.01 0.08 0.13 -0.75 4.58 4.05 1bgkA4 CYS 20 HB2 -0.01 0.03 0.14 -0.04 2.97 3.08 1bgkA4 CYS 20 HB3 -0.00 -0.04 0.07 -0.04 2.97 2.95 1bgkA4 ARG 21 H 0.03 0.07 -0.46 -0.55 8.46 7.55 1bgkA4 ARG 21 HA 0.05 0.18 0.84 -0.75 4.34 4.65 1bgkA4 ARG 21 HB2 0.02 -0.04 -0.07 -0.04 1.90 1.77 1bgkA4 ARG 21 HB3 0.02 0.00 -0.02 -0.04 1.80 1.76 1bgkA4 ARG 21 HG2 0.02 -0.03 0.05 -0.04 1.67 1.68 1bgkA4 ARG 21 HG3 0.03 0.09 0.06 -0.04 1.67 1.80 1bgkA4 ARG 21 HD2 0.02 0.04 -0.05 -0.04 3.22 3.18 1bgkA4 ARG 21 HD3 0.02 -0.01 -0.12 -0.04 3.22 3.06 1bgkA4 THR 22 H 0.05 0.02 -0.10 -0.55 8.28 7.71 1bgkA4 THR 22 HA 0.03 0.21 0.83 -0.75 4.39 4.71 1bgkA4 THR 22 HB 0.04 -0.05 0.04 -0.04 4.32 4.30 1bgkA4 THR 22 HG23 0.02 -0.00 -0.02 -0.04 1.22 1.18 1bgkA4 SER 23 H 0.11 0.41 -0.04 -0.55 8.46 8.38 1bgkA4 SER 23 HA 0.04 0.27 0.91 -0.75 4.49 4.96 1bgkA4 SER 23 HB2 0.17 0.05 -0.01 -0.04 3.95 4.12 1bgkA4 SER 23 HB3 0.32 0.11 -0.01 -0.04 3.93 4.31 1bgkA4 GLN 24 H -0.00 0.10 0.12 -0.55 8.47 8.13 1bgkA4 GLN 24 HA 0.05 0.35 0.83 -0.75 4.36 4.84 1bgkA4 GLN 24 HB2 0.01 -0.08 0.15 -0.04 2.15 2.19 1bgkA4 GLN 24 HB3 0.02 0.06 0.02 -0.04 2.02 2.08 1bgkA4 GLN 24 HG2 0.01 -0.02 -0.22 -0.04 2.40 2.13 1bgkA4 GLN 24 HG3 0.00 0.03 -0.00 -0.04 2.39 2.38 1bgkA4 GLN 24 HE21 0.01 -0.00 -0.04 -0.04 6.97 6.89 1bgkA4 GLN 24 HE22 0.01 0.03 -0.03 -0.04 7.69 7.66 1bgkA4 LYS 25 H 0.04 0.16 0.12 -0.55 8.42 8.19 1bgkA4 LYS 25 HA 0.09 0.09 0.52 -0.75 4.32 4.27 1bgkA4 LYS 25 HB2 0.18 0.03 0.15 -0.04 1.87 2.19 1bgkA4 LYS 25 HB3 0.65 0.03 -0.09 -0.04 1.79 2.34 1bgkA4 LYS 25 HG2 -0.15 -0.02 -0.02 -0.04 1.46 1.23 1bgkA4 LYS 25 HG3 0.01 0.04 0.07 -0.04 1.46 1.55 1bgkA4 LYS 25 HD2 0.09 0.03 0.02 -0.04 1.69 1.78 1bgkA4 LYS 25 HD3 0.41 -0.01 0.00 -0.04 1.68 2.05 1bgkA4 LYS 25 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.90 1bgkA4 LYS 25 HE3 -0.07 0.06 -0.01 -0.04 2.99 2.92 1bgkA4 TYR 26 H 0.29 0.02 -0.24 -0.55 8.29 7.81 1bgkA4 TYR 26 HA 0.25 0.00 0.13 -0.75 4.56 4.19 1bgkA4 TYR 26 HB2 0.11 -0.17 -0.16 -0.04 3.06 2.81 1bgkA4 TYR 26 HB3 0.09 0.14 -0.25 -0.04 2.98 2.92 1bgkA4 TYR 26 HD2 0.27 -0.05 -0.12 -0.04 7.15 7.21 1bgkA4 TYR 26 HE2 0.04 0.01 -0.06 -0.04 6.85 6.80 1bgkA4 ARG 27 H 0.19 0.03 -1.04 -0.55 8.46 7.08 1bgkA4 ARG 27 HA 0.09 0.38 0.88 -0.75 4.34 4.93 1bgkA4 ARG 27 HB2 0.06 0.08 0.29 -0.04 1.90 2.29 1bgkA4 ARG 27 HB3 0.10 -0.03 -0.17 -0.04 1.80 1.66 1bgkA4 ARG 27 HG2 0.08 -0.01 0.18 -0.04 1.67 1.87 1bgkA4 ARG 27 HG3 0.06 -0.01 -0.19 -0.04 1.67 1.49 1bgkA4 ARG 27 HD2 0.05 0.16 -0.06 -0.04 3.22 3.33 1bgkA4 ARG 27 HD3 0.04 -0.10 0.01 -0.04 3.22 3.13 1bgkA4 ALA 28 H 0.10 0.38 0.05 -0.55 8.40 8.38 1bgkA4 ALA 28 HA 0.07 0.15 0.62 -0.75 4.34 4.43 1bgkA4 ALA 28 HB3 0.07 0.02 0.12 -0.04 1.41 1.58 1bgkA4 ASN 29 H 0.10 0.10 0.28 -0.55 8.53 8.47 1bgkA4 ASN 29 HA 0.35 0.20 0.37 -0.75 4.76 4.93 1bgkA4 ASN 29 HB2 -0.01 -0.20 0.21 -0.04 2.88 2.84 1bgkA4 ASN 29 HB3 -0.49 -0.20 -0.00 -0.04 2.79 2.06 1bgkA4 ASN 29 HD21 0.01 -0.04 0.06 -0.04 7.03 7.01 1bgkA4 ASN 29 HD22 -0.20 0.07 -0.01 -0.04 7.74 7.56 1bgkA4 CYS 30 H 0.11 0.23 -1.18 -0.55 8.50 7.12 1bgkA4 CYS 30 HA 0.04 -0.05 0.80 -0.75 4.58 4.61 1bgkA4 CYS 30 HB2 0.18 0.24 -0.15 -0.04 2.97 3.20 1bgkA4 CYS 30 HB3 0.08 -0.11 0.15 -0.04 2.97 3.05 1bgkA4 ALA 31 H 0.04 0.61 -0.43 -0.55 8.40 8.06 1bgkA4 ALA 31 HA 0.03 0.26 0.53 -0.75 4.34 4.40 1bgkA4 ALA 31 HB3 0.03 0.12 0.05 -0.04 1.41 1.57 1bgkA4 LYS 32 H -0.02 0.06 -0.59 -0.55 8.42 7.32 1bgkA4 LYS 32 HA -0.03 0.20 0.58 -0.75 4.32 4.31 1bgkA4 LYS 32 HB2 -0.07 0.06 0.06 -0.04 1.87 1.88 1bgkA4 LYS 32 HB3 -0.07 -0.10 0.02 -0.04 1.79 1.60 1bgkA4 LYS 32 HG2 -0.03 0.09 -0.16 -0.04 1.46 1.31 1bgkA4 LYS 32 HG3 -0.05 0.02 -0.02 -0.04 1.46 1.36 1bgkA4 LYS 32 HD2 -0.02 -0.18 -0.05 -0.04 1.69 1.40 1bgkA4 LYS 32 HD3 -0.01 0.08 -0.61 -0.04 1.68 1.09 1bgkA4 LYS 32 HE2 -0.02 -0.14 0.06 -0.04 2.99 2.85 1bgkA4 LYS 32 HE3 -0.00 0.17 0.05 -0.04 2.99 3.17 1bgkA4 THR 33 H -0.00 0.09 -0.35 -0.55 8.28 7.47 1bgkA4 THR 33 HA -0.01 0.16 0.58 -0.75 4.39 4.37 1bgkA4 THR 33 HB 0.01 -0.18 -0.02 -0.04 4.32 4.09 1bgkA4 THR 33 HG23 -0.01 -0.01 -0.37 -0.04 1.22 0.80 1bgkA4 CYS 34 H 0.00 -0.01 -0.30 -0.55 8.50 7.65 1bgkA4 CYS 34 HA -0.00 0.24 0.87 -0.75 4.58 4.93 1bgkA4 CYS 34 HB2 0.01 0.03 0.01 -0.04 2.97 2.98 1bgkA4 CYS 34 HB3 0.02 0.02 -0.01 -0.04 2.97 2.95 1bgkA4 GLU 35 H -0.00 -0.01 -0.35 -0.55 8.60 7.69 1bgkA4 GLU 35 HA -0.01 0.01 0.39 -0.75 4.29 3.92 1bgkA4 GLU 35 HB2 -0.00 0.27 -0.08 -0.04 2.09 2.24 1bgkA4 GLU 35 HB3 -0.00 -0.03 0.18 -0.04 1.99 2.10 1bgkA4 GLU 35 HG2 -0.01 -0.03 -0.01 -0.04 2.34 2.25 1bgkA4 GLU 35 HG3 -0.01 -0.03 -0.23 -0.04 2.34 2.03 1bgkA4 LEU 36 H 0.01 0.08 0.02 -0.55 8.37 7.94 1bgkA4 LEU 36 HA 0.01 0.14 0.51 -0.75 4.35 4.26 1bgkA4 LEU 36 HB2 0.03 -0.01 0.20 -0.04 1.64 1.82 1bgkA4 LEU 36 HB3 0.03 -0.08 0.05 -0.04 1.64 1.60 1bgkA4 LEU 36 HG 0.02 -0.08 -0.20 -0.04 1.64 1.34 1bgkA4 LEU 36 HD13 0.04 -0.06 0.06 -0.04 0.93 0.93 1bgkA4 LEU 36 HD23 0.02 -0.00 -0.04 -0.04 0.89 0.83 1bgkA4 CYS 37 H 0.00 0.11 -0.37 -0.55 8.50 7.70 1bgkA4 CYS 37 HA 0.01 0.06 0.19 -0.75 4.58 4.09 1bgkA4 CYS 37 HB2 -0.02 -0.11 -0.11 -0.04 2.97 2.69 1bgkA4 CYS 37 HB3 -0.01 0.04 -0.07 -0.04 2.97 2.89