============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 12 0.840 39.804 46.494 16.058 -99.200 -91.000 HIS 13 0.900 41.369 44.272 23.974 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3f87A1 ARG 1 H 0.00 0.00 0.06 -0.55 8.46 7.97 3f87A1 ARG 1 HA 0.00 0.09 0.09 -0.75 4.34 3.76 3f87A1 ARG 1 HB2 -0.00 -0.15 -0.07 -0.04 1.90 1.64 3f87A1 ARG 1 HB3 -0.00 -0.02 0.03 -0.04 1.80 1.76 3f87A1 ARG 1 HG2 -0.00 0.04 0.01 -0.04 1.67 1.68 3f87A1 ARG 1 HG3 -0.00 0.02 -0.01 -0.04 1.67 1.64 3f87A1 ARG 1 HD2 -0.00 0.02 0.03 -0.04 3.22 3.23 3f87A1 ARG 1 HD3 -0.00 0.05 0.01 -0.04 3.22 3.24 3f87A1 LYS 3 H -0.00 0.16 0.11 -0.55 8.42 8.13 3f87A1 LYS 3 HA -0.00 0.00 0.36 -0.75 4.32 3.93 3f87A1 LYS 3 HA -0.00 0.00 0.36 -0.75 4.32 3.93 3f87A1 LYS 3 HB2 -0.00 0.00 0.06 -0.04 1.87 1.88 3f87A1 LYS 3 HB2 -0.00 0.00 0.06 -0.04 1.87 1.88 3f87A1 LYS 3 HB3 -0.00 0.00 -0.18 -0.04 1.79 1.57 3f87A1 LYS 3 HB3 -0.00 0.00 -0.18 -0.04 1.79 1.57 3f87A1 LYS 3 HG2 -0.00 0.00 0.07 -0.04 1.46 1.48 3f87A1 LYS 3 HG2 -0.00 0.00 0.07 -0.04 1.46 1.48 3f87A1 LYS 3 HG3 -0.00 0.04 0.00 -0.04 1.46 1.46 3f87A1 LYS 3 HG3 -0.00 0.04 0.00 -0.04 1.46 1.46 3f87A1 LYS 3 HD2 -0.00 0.00 -0.08 -0.04 1.69 1.57 3f87A1 LYS 3 HD2 -0.00 0.00 -0.08 -0.04 1.69 1.57 3f87A1 LYS 3 HD3 -0.00 0.00 -0.03 -0.04 1.68 1.60 3f87A1 LYS 3 HD3 -0.00 0.00 -0.03 -0.04 1.68 1.60 3f87A1 LYS 3 HE2 -0.00 0.00 -0.08 -0.04 2.99 2.87 3f87A1 LYS 3 HE2 -0.00 0.00 -0.08 -0.04 2.99 2.87 3f87A1 LYS 3 HE3 -0.00 -0.03 -0.25 -0.04 2.99 2.67 3f87A1 LYS 3 HE3 -0.00 -0.03 -0.25 -0.04 2.99 2.67 3f87A1 GLN 4 H -0.00 0.29 -0.91 -0.55 8.47 7.31 3f87A1 GLN 4 HA -0.00 0.09 0.37 -0.75 4.36 4.07 3f87A1 GLN 4 HB2 0.00 0.15 0.17 -0.04 2.15 2.44 3f87A1 GLN 4 HB3 0.00 0.03 0.14 -0.04 2.02 2.15 3f87A1 GLN 4 HG2 -0.00 0.05 -0.02 -0.04 2.40 2.39 3f87A1 GLN 4 HG3 -0.00 -0.08 -0.08 -0.04 2.39 2.19 3f87A1 GLN 4 HE21 -0.00 0.13 0.02 -0.04 6.97 7.08 3f87A1 GLN 4 HE22 -0.00 -0.99 0.04 -0.04 7.69 6.70 3f87A1 GLU 6 H 0.00 0.07 -0.01 -0.55 8.60 8.12 3f87A1 GLU 6 HA 0.00 -0.03 0.32 -0.75 4.29 3.83 3f87A1 GLU 6 HB2 -0.00 0.09 0.12 -0.04 2.09 2.25 3f87A1 GLU 6 HB3 -0.00 -0.01 -0.02 -0.04 1.99 1.92 3f87A1 GLU 6 HG2 -0.00 0.01 0.08 -0.04 2.34 2.39 3f87A1 GLU 6 HG3 -0.00 -0.05 0.11 -0.04 2.34 2.36 3f87A1 ASP 7 H -0.00 0.57 -0.74 -0.55 8.40 7.67 3f87A1 ASP 7 HA -0.00 0.02 0.34 -0.75 4.63 4.23 3f87A1 ASP 7 HB2 -0.00 0.09 0.18 -0.04 2.71 2.94 3f87A1 ASP 7 HB3 -0.00 -0.02 0.02 -0.04 2.70 2.66 3f87A1 LYS 8 H 0.00 0.47 0.29 -0.55 8.42 8.63 3f87A1 LYS 8 HA 0.00 0.05 0.23 -0.75 4.32 3.85 3f87A1 LYS 8 HB2 0.00 0.18 0.15 -0.04 1.87 2.16 3f87A1 LYS 8 HB3 0.00 -0.01 0.05 -0.04 1.79 1.80 3f87A1 LYS 8 HG2 0.00 0.01 0.04 -0.04 1.46 1.47 3f87A1 LYS 8 HG3 0.01 -0.02 0.08 -0.04 1.46 1.48 3f87A1 LYS 8 HD2 0.00 -0.04 0.07 -0.04 1.69 1.68 3f87A1 LYS 8 HD3 0.00 0.02 0.04 -0.04 1.68 1.69 3f87A1 LYS 8 HE2 0.00 0.01 0.03 -0.04 2.99 2.99 3f87A1 LYS 8 HE3 0.01 -0.00 0.04 -0.04 2.99 2.99 3f87A1 GLU 10 H 0.00 0.70 0.19 -0.55 8.60 8.95 3f87A1 GLU 10 HA 0.00 -0.13 0.35 -0.75 4.29 3.76 3f87A1 GLU 10 HB2 -0.00 0.12 0.14 -0.04 2.09 2.31 3f87A1 GLU 10 HB3 -0.00 -0.06 -0.08 -0.04 1.99 1.80 3f87A1 GLU 10 HG2 -0.01 -0.05 0.04 -0.04 2.34 2.28 3f87A1 GLU 10 HG3 -0.01 -0.01 0.09 -0.04 2.34 2.37 3f87A1 GLU 11 H 0.01 0.56 -0.99 -0.55 8.60 7.63 3f87A1 GLU 11 HA 0.01 0.03 0.35 -0.75 4.29 3.93 3f87A1 GLU 11 HB2 0.00 0.01 0.07 -0.04 2.09 2.13 3f87A1 GLU 11 HB3 0.01 0.18 0.22 -0.04 1.99 2.36 3f87A1 GLU 11 HG2 0.01 -0.06 0.15 -0.04 2.34 2.40 3f87A1 GLU 11 HG3 0.00 -0.02 0.08 -0.04 2.34 2.36 3f87A1 LEU 13 H 0.02 0.16 0.01 -0.55 8.37 8.01 3f87A1 LEU 13 HA 0.04 -0.05 0.30 -0.75 4.35 3.89 3f87A1 LEU 13 HB2 0.01 -0.01 0.14 -0.04 1.64 1.73 3f87A1 LEU 13 HB3 0.01 0.07 -0.04 -0.04 1.64 1.64 3f87A1 LEU 13 HG -0.01 -0.01 0.01 -0.04 1.64 1.60 3f87A1 LEU 13 HD13 0.02 -0.01 0.06 -0.04 0.93 0.96 3f87A1 LEU 13 HD23 -0.00 -0.00 0.05 -0.04 0.89 0.90 3f87A1 SER 14 H 0.04 0.40 -1.78 -0.55 8.46 6.57 3f87A1 SER 14 HA 0.08 0.01 0.23 -0.75 4.49 4.06 3f87A1 SER 14 HB2 0.01 0.04 0.07 -0.04 3.95 4.04 3f87A1 SER 14 HB3 0.03 0.12 0.27 -0.04 3.93 4.31 3f87A1 LYS 15 H 0.06 0.58 0.35 -0.55 8.42 8.85 3f87A1 LYS 15 HA 0.13 0.03 0.49 -0.75 4.32 4.22 3f87A1 LYS 15 HB2 0.05 0.10 0.16 -0.04 1.87 2.13 3f87A1 LYS 15 HB3 0.07 -0.03 0.13 -0.04 1.79 1.93 3f87A1 LYS 15 HG2 0.03 -0.04 0.05 -0.04 1.46 1.45 3f87A1 LYS 15 HG3 0.03 0.10 0.09 -0.04 1.46 1.64 3f87A1 LYS 15 HD2 0.02 0.02 0.08 -0.04 1.69 1.77 3f87A1 LYS 15 HD3 0.03 -0.02 0.05 -0.04 1.68 1.70 3f87A1 LYS 15 HE2 -0.00 -0.01 0.03 -0.04 2.99 2.96 3f87A1 LYS 15 HE3 0.00 0.00 0.05 -0.04 2.99 3.00 3f87A1 TYR 17 H 0.20 0.85 0.21 -0.55 8.29 9.01 3f87A1 TYR 17 HA 0.02 -0.11 0.35 -0.75 4.56 4.07 3f87A1 TYR 17 HB2 0.02 0.07 0.16 -0.04 3.06 3.28 3f87A1 TYR 17 HB3 0.05 0.13 0.15 -0.04 2.98 3.26 3f87A1 TYR 17 HD2 0.03 0.01 -0.02 -0.04 7.15 7.14 3f87A1 TYR 17 HE2 0.02 0.00 -0.03 -0.04 6.85 6.80 3f87A1 HIS 18 H 0.23 0.57 -0.61 -0.55 8.41 8.05 3f87A1 HIS 18 HA -0.10 0.00 0.12 -0.75 4.63 3.90 3f87A1 HIS 18 HA -0.10 0.00 0.12 -0.75 4.63 3.90 3f87A1 HIS 18 HB2 0.03 0.00 0.17 -0.04 3.26 3.43 3f87A1 HIS 18 HB2 0.03 0.00 0.17 -0.04 3.26 3.43 3f87A1 HIS 18 HB3 0.00 0.00 0.14 -0.04 3.20 3.29 3f87A1 HIS 18 HB3 0.00 0.00 0.14 -0.04 3.20 3.29 3f87A1 HIS 18 HD2 0.08 0.03 -0.08 -0.04 6.97 6.96 3f87A1 HIS 18 HD2 0.08 0.03 -0.08 -0.04 6.97 6.96 3f87A1 HIS 18 HE1 0.11 -0.01 -0.02 -0.04 7.75 7.78 3f87A1 HIS 18 HE1 0.11 -0.01 -0.02 -0.04 7.75 7.78 3f87A1 GLU 20 H -0.05 0.16 0.04 -0.55 8.60 8.20 3f87A1 GLU 20 HA -0.06 -0.06 0.33 -0.75 4.29 3.74 3f87A1 GLU 20 HB2 -0.02 -0.03 0.13 -0.04 2.09 2.12 3f87A1 GLU 20 HB3 -0.17 0.14 0.12 -0.04 1.99 2.05 3f87A1 GLU 20 HG2 -0.11 -0.02 -0.18 -0.04 2.34 1.99 3f87A1 GLU 20 HG3 -0.03 -0.03 0.05 -0.04 2.34 2.29 3f87A1 ASN 21 H -0.26 0.62 -1.14 -0.55 8.53 7.20 3f87A1 ASN 21 HA -0.20 0.03 0.45 -0.75 4.76 4.28 3f87A1 ASN 21 HB2 -0.27 0.09 0.16 -0.04 2.88 2.81 3f87A1 ASN 21 HB3 -0.18 -0.05 -0.01 -0.04 2.79 2.52 3f87A1 ASN 21 HD21 -0.30 -0.04 -0.11 -0.04 7.03 6.54 3f87A1 ASN 21 HD22 -1.06 -0.02 -0.08 -0.04 7.74 6.55 3f87A1 GLU 22 H -0.24 0.54 0.32 -0.55 8.60 8.67 3f87A1 GLU 22 HA -0.13 0.07 0.46 -0.75 4.29 3.93 3f87A1 GLU 22 HB2 -0.22 0.04 0.11 -0.04 2.09 1.98 3f87A1 GLU 22 HB3 -0.13 -0.01 0.12 -0.04 1.99 1.92 3f87A1 GLU 22 HG2 -0.59 0.13 0.11 -0.04 2.34 1.95 3f87A1 GLU 22 HG3 -0.33 -0.02 0.07 -0.04 2.34 2.02 3f87A1 ALA 24 H -0.08 0.67 0.17 -0.55 8.40 8.62 3f87A1 ALA 24 HA -0.04 -0.11 0.36 -0.75 4.34 3.79 3f87A1 ALA 24 HB3 -0.06 0.00 0.09 -0.04 1.41 1.40 3f87A1 ARG 25 H -0.07 0.53 -0.99 -0.55 8.46 7.38 3f87A1 ARG 25 HA -0.03 0.02 0.17 -0.75 4.34 3.74 3f87A1 ARG 25 HB2 -0.06 0.16 0.13 -0.04 1.90 2.09 3f87A1 ARG 25 HB3 -0.06 0.09 0.21 -0.04 1.80 2.00 3f87A1 ARG 25 HG2 -0.03 -0.04 0.11 -0.04 1.67 1.68 3f87A1 ARG 25 HG3 -0.03 -0.02 0.05 -0.04 1.67 1.64 3f87A1 ARG 25 HD2 -0.02 -0.02 0.02 -0.04 3.22 3.16 3f87A1 ARG 25 HD3 -0.04 0.02 0.00 -0.04 3.22 3.17 3f87A1 LYS 27 H -0.03 0.16 -0.04 -0.55 8.42 7.95 3f87A1 LYS 27 HA -0.02 -0.06 0.28 -0.75 4.32 3.78 3f87A1 LYS 27 HB2 -0.02 -0.04 0.11 -0.04 1.87 1.88 3f87A1 LYS 27 HB3 -0.02 0.13 0.07 -0.04 1.79 1.93 3f87A1 LYS 27 HG2 -0.01 -0.00 -0.07 -0.04 1.46 1.34 3f87A1 LYS 27 HG3 -0.01 -0.03 0.05 -0.04 1.46 1.42 3f87A1 LYS 27 HD2 -0.01 -0.03 0.03 -0.04 1.69 1.64 3f87A1 LYS 27 HD3 -0.02 0.02 0.05 -0.04 1.68 1.69 3f87A1 LYS 27 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 3f87A1 LYS 27 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.93 3f87A1 LYS 28 H -0.02 0.53 -0.85 -0.55 8.42 7.52 3f87A1 LYS 28 HA -0.01 0.02 0.32 -0.75 4.32 3.90 3f87A1 LYS 28 HB2 -0.02 0.06 0.08 -0.04 1.87 1.95 3f87A1 LYS 28 HB3 -0.02 0.12 0.19 -0.04 1.79 2.05 3f87A1 LYS 28 HG2 -0.01 -0.01 -0.16 -0.04 1.46 1.24 3f87A1 LYS 28 HG3 -0.01 -0.03 -0.00 -0.04 1.46 1.38 3f87A1 LYS 28 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.58 3f87A1 LYS 28 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.63 3f87A1 LYS 28 HE2 -0.01 0.01 -0.06 -0.04 2.99 2.89 3f87A1 LYS 28 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.89 3f87A1 LEU 29 H -0.02 0.44 0.30 -0.55 8.37 8.55 3f87A1 LEU 29 HA -0.01 0.07 0.22 -0.75 4.35 3.87 3f87A1 LEU 29 HB2 -0.01 0.09 0.14 -0.04 1.64 1.82 3f87A1 LEU 29 HB3 -0.02 0.01 0.08 -0.04 1.64 1.67 3f87A1 LEU 29 HG -0.01 -0.01 0.08 -0.04 1.64 1.66 3f87A1 LEU 29 HD13 -0.01 -0.00 0.07 -0.04 0.93 0.95 3f87A1 LEU 29 HD23 -0.01 -0.01 0.03 -0.04 0.89 0.86 3f87A1 GLY 31 H -0.01 0.60 0.12 -0.55 8.43 8.60 3f87A1 GLY 31 HA2 -0.01 -0.15 0.35 -0.51 4.01 3.69 3f87A1 GLY 31 HA3 -0.01 -0.01 0.26 -0.51 4.01 3.73 3f87A1 GLU 32 H -0.01 0.37 -1.31 -0.55 8.60 7.10 3f87A1 GLU 32 HA -0.00 0.10 0.50 -0.75 4.29 4.13 3f87A1 GLU 32 HB2 -0.01 0.15 0.14 -0.04 2.09 2.34 3f87A1 GLU 32 HB3 -0.00 -0.08 0.07 -0.04 1.99 1.94 3f87A1 GLU 32 HG2 -0.01 -0.04 -0.12 -0.04 2.34 2.14 3f87A1 GLU 32 HG3 -0.01 0.23 -0.20 -0.04 2.34 2.32