============================================================================= 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. TRP 27 1.040 9.275 -13.776 -5.684 -99.200 -91.000 TRP6 27 1.020 10.749 -14.469 -3.926 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1by0A12 ARG 1 HA -0.00 -0.02 0.19 -0.75 4.34 3.76 1by0A12 ARG 1 HB2 -0.00 -0.01 0.01 -0.04 1.90 1.86 1by0A12 ARG 1 HB3 -0.00 -0.04 -0.05 -0.04 1.80 1.67 1by0A12 ARG 1 HG2 -0.00 0.02 0.05 -0.04 1.67 1.70 1by0A12 ARG 1 HG3 -0.00 0.03 0.02 -0.04 1.67 1.68 1by0A12 ARG 1 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.16 1by0A12 ARG 1 HD3 -0.00 -0.01 0.02 -0.04 3.22 3.19 1by0A12 LYS 2 H -0.00 0.17 0.04 -0.55 8.42 8.07 1by0A12 LYS 2 HA -0.00 0.17 0.66 -0.75 4.32 4.40 1by0A12 LYS 2 HB2 -0.00 0.08 0.14 -0.04 1.87 2.05 1by0A12 LYS 2 HB3 -0.00 0.01 0.26 -0.04 1.79 2.02 1by0A12 LYS 2 HG2 -0.00 0.07 0.09 -0.04 1.46 1.58 1by0A12 LYS 2 HG3 -0.00 -0.29 0.13 -0.04 1.46 1.26 1by0A12 LYS 2 HD2 -0.00 0.01 0.05 -0.04 1.69 1.70 1by0A12 LYS 2 HD3 -0.00 0.07 0.06 -0.04 1.68 1.76 1by0A12 LYS 2 HE2 -0.00 -0.00 0.04 -0.04 2.99 2.98 1by0A12 LYS 2 HE3 -0.00 0.03 0.01 -0.04 2.99 3.00 1by0A12 LYS 3 H -0.00 0.65 -0.33 -0.55 8.42 8.19 1by0A12 LYS 3 HA -0.00 0.08 0.58 -0.75 4.32 4.23 1by0A12 LYS 3 HB2 -0.00 0.08 0.01 -0.04 1.87 1.92 1by0A12 LYS 3 HB3 -0.00 0.04 0.09 -0.04 1.79 1.88 1by0A12 LYS 3 HG2 -0.00 0.05 0.04 -0.04 1.46 1.50 1by0A12 LYS 3 HG3 -0.00 -0.07 0.11 -0.04 1.46 1.46 1by0A12 LYS 3 HD2 -0.00 -0.06 -0.19 -0.04 1.69 1.39 1by0A12 LYS 3 HD3 -0.00 0.05 -0.06 -0.04 1.68 1.63 1by0A12 LYS 3 HE2 -0.00 -0.06 -0.02 -0.04 2.99 2.87 1by0A12 LYS 3 HE3 -0.00 0.03 -0.04 -0.04 2.99 2.94 1by0A12 LEU 4 H -0.00 0.03 -0.76 -0.55 8.37 7.09 1by0A12 LEU 4 HA -0.00 0.22 0.70 -0.75 4.35 4.51 1by0A12 LEU 4 HB2 -0.00 0.08 0.07 -0.04 1.64 1.74 1by0A12 LEU 4 HB3 -0.00 -0.15 0.17 -0.04 1.64 1.62 1by0A12 LEU 4 HG -0.00 0.05 0.00 -0.04 1.64 1.64 1by0A12 LEU 4 HD13 -0.00 -0.02 -0.27 -0.04 0.93 0.60 1by0A12 LEU 4 HD23 -0.00 0.01 0.03 -0.04 0.89 0.89 1by0A12 GLU 5 H -0.00 0.15 0.07 -0.55 8.60 8.27 1by0A12 GLU 5 HA -0.00 0.10 0.38 -0.75 4.29 4.02 1by0A12 GLU 5 HB2 -0.00 0.06 0.05 -0.04 2.09 2.16 1by0A12 GLU 5 HB3 -0.00 0.01 0.11 -0.04 1.99 2.06 1by0A12 GLU 5 HG2 -0.00 -0.12 0.03 -0.04 2.34 2.21 1by0A12 GLU 5 HG3 -0.00 0.05 -0.25 -0.04 2.34 2.09 1by0A12 GLU 6 H -0.00 0.10 -0.37 -0.55 8.60 7.79 1by0A12 GLU 6 HA -0.00 0.07 0.32 -0.75 4.29 3.92 1by0A12 GLU 6 HB2 -0.00 0.12 0.26 -0.04 2.09 2.43 1by0A12 GLU 6 HB3 -0.00 0.00 0.02 -0.04 1.99 1.97 1by0A12 GLU 6 HG2 -0.00 -0.03 0.06 -0.04 2.34 2.33 1by0A12 GLU 6 HG3 -0.00 0.09 0.04 -0.04 2.34 2.43 1by0A12 LEU 7 H -0.00 0.21 -0.21 -0.55 8.37 7.82 1by0A12 LEU 7 HA -0.00 0.05 0.48 -0.75 4.35 4.13 1by0A12 LEU 7 HB2 -0.00 0.14 0.14 -0.04 1.64 1.88 1by0A12 LEU 7 HB3 -0.00 0.01 -0.02 -0.04 1.64 1.58 1by0A12 LEU 7 HG -0.00 0.05 0.05 -0.04 1.64 1.70 1by0A12 LEU 7 HD13 -0.00 -0.00 0.01 -0.04 0.93 0.90 1by0A12 LEU 7 HD23 -0.00 -0.00 -0.08 -0.04 0.89 0.76 1by0A12 GLU 8 H -0.00 0.47 -0.12 -0.55 8.60 8.40 1by0A12 GLU 8 HA -0.00 -0.01 0.33 -0.75 4.29 3.85 1by0A12 GLU 8 HB2 -0.00 0.01 0.15 -0.04 2.09 2.21 1by0A12 GLU 8 HB3 -0.00 -0.03 -0.01 -0.04 1.99 1.91 1by0A12 GLU 8 HG2 -0.00 -0.07 -0.07 -0.04 2.34 2.15 1by0A12 GLU 8 HG3 -0.00 -0.03 0.05 -0.04 2.34 2.31 1by0A12 ARG 9 H -0.00 0.45 -0.88 -0.55 8.46 7.47 1by0A12 ARG 9 HA -0.00 0.00 0.56 -0.75 4.34 4.15 1by0A12 ARG 9 HB2 -0.00 0.39 0.24 -0.04 1.90 2.49 1by0A12 ARG 9 HB3 -0.00 -0.08 0.00 -0.04 1.80 1.68 1by0A12 ARG 9 HG2 -0.00 -0.06 0.03 -0.04 1.67 1.60 1by0A12 ARG 9 HG3 -0.00 0.02 0.03 -0.04 1.67 1.67 1by0A12 ARG 9 HD2 -0.00 0.01 -0.00 -0.04 3.22 3.18 1by0A12 ARG 9 HD3 -0.00 -0.03 -0.01 -0.04 3.22 3.14 1by0A12 ASP 10 H -0.00 0.37 0.15 -0.55 8.40 8.38 1by0A12 ASP 10 HA -0.00 0.01 0.45 -0.75 4.63 4.33 1by0A12 ASP 10 HB2 -0.00 0.04 0.26 -0.04 2.71 2.96 1by0A12 ASP 10 HB3 -0.00 -0.01 0.00 -0.04 2.70 2.64 1by0A12 LEU 11 H -0.00 0.52 -0.46 -0.55 8.37 7.88 1by0A12 LEU 11 HA -0.00 0.07 0.56 -0.75 4.35 4.22 1by0A12 LEU 11 HB2 -0.00 -0.03 0.05 -0.04 1.64 1.61 1by0A12 LEU 11 HB3 -0.00 0.02 -0.00 -0.04 1.64 1.62 1by0A12 LEU 11 HG -0.00 0.15 0.11 -0.04 1.64 1.86 1by0A12 LEU 11 HD13 -0.00 -0.03 -0.30 -0.04 0.93 0.56 1by0A12 LEU 11 HD23 -0.00 -0.04 0.03 -0.04 0.89 0.84 1by0A12 ARG 12 H -0.00 0.41 -0.08 -0.55 8.46 8.23 1by0A12 ARG 12 HA -0.00 0.02 0.52 -0.75 4.34 4.11 1by0A12 ARG 12 HB2 -0.00 0.15 0.24 -0.04 1.90 2.25 1by0A12 ARG 12 HB3 -0.01 -0.02 0.00 -0.04 1.80 1.73 1by0A12 ARG 12 HG2 -0.00 -0.05 0.02 -0.04 1.67 1.60 1by0A12 ARG 12 HG3 -0.00 0.04 0.06 -0.04 1.67 1.73 1by0A12 ARG 12 HD2 -0.01 0.01 0.00 -0.04 3.22 3.18 1by0A12 ARG 12 HD3 -0.01 -0.03 0.02 -0.04 3.22 3.16 1by0A12 LYS 13 H -0.00 0.48 -0.29 -0.55 8.42 8.06 1by0A12 LYS 13 HA -0.01 0.02 0.36 -0.75 4.32 3.93 1by0A12 LYS 13 HB2 -0.00 0.12 0.17 -0.04 1.87 2.11 1by0A12 LYS 13 HB3 -0.00 -0.01 -0.04 -0.04 1.79 1.69 1by0A12 LYS 13 HG2 -0.01 -0.03 0.06 -0.04 1.46 1.43 1by0A12 LYS 13 HG3 -0.01 -0.01 0.04 -0.04 1.46 1.45 1by0A12 LYS 13 HD2 -0.00 -0.02 -0.04 -0.04 1.69 1.58 1by0A12 LYS 13 HD3 -0.00 0.00 -0.03 -0.04 1.68 1.61 1by0A12 LYS 13 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 1by0A12 LYS 13 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1by0A12 LEU 14 H -0.00 0.29 -0.60 -0.55 8.37 7.51 1by0A12 LEU 14 HA -0.01 0.07 0.57 -0.75 4.35 4.24 1by0A12 LEU 14 HB2 -0.00 0.19 0.22 -0.04 1.64 2.00 1by0A12 LEU 14 HB3 -0.00 -0.05 0.05 -0.04 1.64 1.60 1by0A12 LEU 14 HG -0.00 -0.02 -0.01 -0.04 1.64 1.57 1by0A12 LEU 14 HD13 -0.00 0.07 0.10 -0.04 0.93 1.06 1by0A12 LEU 14 HD23 -0.00 -0.01 0.03 -0.04 0.89 0.86 1by0A12 LYS 15 H -0.00 0.33 0.08 -0.55 8.42 8.28 1by0A12 LYS 15 HA -0.01 -0.09 0.34 -0.75 4.32 3.82 1by0A12 LYS 15 HB2 -0.01 0.08 0.16 -0.04 1.87 2.07 1by0A12 LYS 15 HB3 -0.01 0.04 -0.00 -0.04 1.79 1.78 1by0A12 LYS 15 HG2 -0.00 0.02 0.06 -0.04 1.46 1.49 1by0A12 LYS 15 HG3 -0.00 -0.06 0.10 -0.04 1.46 1.46 1by0A12 LYS 15 HD2 -0.00 0.03 0.05 -0.04 1.69 1.73 1by0A12 LYS 15 HD3 -0.00 0.02 0.03 -0.04 1.68 1.68 1by0A12 LYS 15 HE2 -0.00 0.01 0.01 -0.04 2.99 2.96 1by0A12 LYS 15 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 1by0A12 LYS 16 H -0.01 0.25 -1.12 -0.55 8.42 6.99 1by0A12 LYS 16 HA -0.01 0.01 0.37 -0.75 4.32 3.93 1by0A12 LYS 16 HB2 -0.01 -0.07 0.05 -0.04 1.87 1.80 1by0A12 LYS 16 HB3 -0.01 0.15 0.08 -0.04 1.79 1.97 1by0A12 LYS 16 HG2 -0.01 0.16 0.19 -0.04 1.46 1.76 1by0A12 LYS 16 HG3 -0.01 -0.03 -0.43 -0.04 1.46 0.94 1by0A12 LYS 16 HD2 -0.01 -0.06 0.00 -0.04 1.69 1.58 1by0A12 LYS 16 HD3 -0.01 -0.05 -0.00 -0.04 1.68 1.58 1by0A12 LYS 16 HE2 -0.01 0.21 0.25 -0.04 2.99 3.41 1by0A12 LYS 16 HE3 -0.01 -0.06 0.08 -0.04 2.99 2.96 1by0A12 LYS 17 H -0.01 0.44 0.11 -0.55 8.42 8.42 1by0A12 LYS 17 HA -0.01 0.10 0.63 -0.75 4.32 4.29 1by0A12 LYS 17 HB2 -0.01 0.09 0.25 -0.04 1.87 2.16 1by0A12 LYS 17 HB3 -0.01 -0.03 -0.01 -0.04 1.79 1.70 1by0A12 LYS 17 HG2 -0.01 0.02 0.05 -0.04 1.46 1.48 1by0A12 LYS 17 HG3 -0.01 0.02 0.05 -0.04 1.46 1.48 1by0A12 LYS 17 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 1by0A12 LYS 17 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 1by0A12 LYS 17 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.93 1by0A12 LYS 17 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 1by0A12 ILE 18 H -0.01 0.50 -0.00 -0.55 8.25 8.19 1by0A12 ILE 18 HA -0.00 0.04 0.40 -0.75 4.18 3.86 1by0A12 ILE 18 HB -0.00 0.01 0.02 -0.04 1.89 1.87 1by0A12 ILE 18 HG12 -0.00 0.10 -0.44 -0.04 1.49 1.11 1by0A12 ILE 18 HG13 -0.00 -0.01 -0.12 -0.04 1.21 1.04 1by0A12 ILE 18 HG23 -0.00 -0.04 -0.30 -0.04 0.93 0.55 1by0A12 ILE 18 HD13 -0.00 -0.00 -0.06 -0.04 0.88 0.77 1by0A12 LYS 19 H -0.01 0.30 -0.09 -0.55 8.42 8.07 1by0A12 LYS 19 HA -0.00 -0.03 0.32 -0.75 4.32 3.85 1by0A12 LYS 19 HB2 -0.01 -0.06 0.22 -0.04 1.87 1.98 1by0A12 LYS 19 HB3 -0.01 0.10 0.01 -0.04 1.79 1.85 1by0A12 LYS 19 HG2 -0.00 -0.06 0.05 -0.04 1.46 1.40 1by0A12 LYS 19 HG3 -0.01 -0.04 0.00 -0.04 1.46 1.37 1by0A12 LYS 19 HD2 -0.01 0.05 -0.18 -0.04 1.69 1.50 1by0A12 LYS 19 HD3 -0.01 -0.02 -0.00 -0.04 1.68 1.61 1by0A12 LYS 19 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.88 1by0A12 LYS 19 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.93 1by0A12 LYS 20 H -0.01 0.19 -0.84 -0.55 8.42 7.20 1by0A12 LYS 20 HA -0.02 0.03 0.45 -0.75 4.32 4.03 1by0A12 LYS 20 HB2 -0.02 0.30 0.25 -0.04 1.87 2.36 1by0A12 LYS 20 HB3 -0.01 0.07 0.16 -0.04 1.79 1.96 1by0A12 LYS 20 HG2 -0.02 -0.05 0.11 -0.04 1.46 1.47 1by0A12 LYS 20 HG3 -0.02 -0.02 0.07 -0.04 1.46 1.45 1by0A12 LYS 20 HD2 -0.01 -0.00 -0.07 -0.04 1.69 1.57 1by0A12 LYS 20 HD3 -0.02 -0.05 0.01 -0.04 1.68 1.58 1by0A12 LYS 20 HE2 -0.01 0.08 0.08 -0.04 2.99 3.10 1by0A12 LYS 20 HE3 -0.01 -0.06 0.02 -0.04 2.99 2.89 1by0A12 LEU 21 H -0.01 0.49 -0.05 -0.55 8.37 8.26 1by0A12 LEU 21 HA -0.00 0.01 0.48 -0.75 4.35 4.08 1by0A12 LEU 21 HB2 -0.00 -0.07 0.10 -0.04 1.64 1.63 1by0A12 LEU 21 HB3 -0.00 0.06 0.20 -0.04 1.64 1.85 1by0A12 LEU 21 HG -0.00 0.08 0.09 -0.04 1.64 1.77 1by0A12 LEU 21 HD13 -0.00 -0.03 -0.29 -0.04 0.93 0.57 1by0A12 LEU 21 HD23 -0.00 -0.05 0.02 -0.04 0.89 0.82 1by0A12 GLU 22 H -0.00 0.47 -0.18 -0.55 8.60 8.34 1by0A12 GLU 22 HA 0.00 0.06 0.52 -0.75 4.29 4.13 1by0A12 GLU 22 HB2 0.00 -0.03 0.11 -0.04 2.09 2.13 1by0A12 GLU 22 HB3 -0.00 -0.08 0.03 -0.04 1.99 1.90 1by0A12 GLU 22 HG2 -0.00 0.23 -0.01 -0.04 2.34 2.51 1by0A12 GLU 22 HG3 -0.00 0.29 -0.06 -0.04 2.34 2.53 1by0A12 GLU 23 H -0.00 0.19 -0.90 -0.55 8.60 7.34 1by0A12 GLU 23 HA -0.00 -0.01 0.50 -0.75 4.29 4.02 1by0A12 GLU 23 HB2 -0.01 0.09 0.20 -0.04 2.09 2.32 1by0A12 GLU 23 HB3 -0.01 0.04 0.25 -0.04 1.99 2.22 1by0A12 GLU 23 HG2 -0.01 0.22 -0.27 -0.04 2.34 2.24 1by0A12 GLU 23 HG3 -0.01 -0.12 -0.01 -0.04 2.34 2.16 1by0A12 ASP 24 H -0.00 0.24 -0.01 -0.55 8.40 8.08 1by0A12 ASP 24 HA 0.00 -0.04 0.36 -0.75 4.63 4.19 1by0A12 ASP 24 HB2 0.01 0.04 -0.52 -0.04 2.71 2.20 1by0A12 ASP 24 HB3 0.01 -0.02 0.24 -0.04 2.70 2.89 1by0A12 ASN 25 H 0.01 0.77 0.34 -0.55 8.53 9.12 1by0A12 ASN 25 HA 0.03 -0.02 0.37 -0.75 4.76 4.39 1by0A12 ASN 25 HB2 0.03 0.14 0.11 -0.04 2.88 3.12 1by0A12 ASN 25 HB3 0.06 -0.11 -0.14 -0.04 2.79 2.55 1by0A12 ASN 25 HD21 0.02 0.14 0.11 -0.04 7.03 7.26 1by0A12 ASN 25 HD22 0.02 -0.06 0.04 -0.04 7.74 7.71 1by0A12 PRO 26 HA -0.00 0.16 0.47 -0.51 4.44 4.56 1by0A12 PRO 26 HB2 0.14 0.01 0.08 -0.04 2.28 2.46 1by0A12 PRO 26 HB3 0.05 0.06 0.11 -0.04 2.02 2.21 1by0A12 PRO 26 HG2 0.15 -0.08 0.15 -0.04 2.03 2.21 1by0A12 PRO 26 HG3 0.08 0.07 0.11 -0.04 2.03 2.24 1by0A12 PRO 26 HD2 0.08 0.06 0.18 -0.04 3.68 3.96 1by0A12 PRO 26 HD3 0.05 0.20 0.22 -0.04 3.65 4.07 1by0A12 TRP 27 H 0.27 0.12 0.01 -0.55 7.97 7.82 1by0A12 TRP 27 HA 0.00 0.18 0.40 -0.75 4.62 4.45 1by0A12 TRP 27 HB2 0.00 -0.03 0.08 -0.04 3.23 3.24 1by0A12 TRP 27 HB3 0.00 0.01 0.06 -0.04 3.23 3.26 1by0A12 TRP 27 HD1 0.00 0.01 0.02 -0.04 7.22 7.21 1by0A12 TRP 27 HE1 0.00 -0.01 0.00 -0.04 10.20 10.15 1by0A12 TRP 27 HE3 0.00 -0.02 -0.03 -0.04 7.59 7.50 1by0A12 TRP 27 HZ2 0.00 -0.01 -0.00 -0.04 7.44 7.39 1by0A12 TRP 27 HZ3 0.00 -0.01 -0.01 -0.04 7.13 7.07 1by0A12 TRP 27 HH2 0.00 -0.01 -0.01 -0.04 7.19 7.13