============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TRP 3 1.040 17.975 5.784 10.699 -99.200 -91.000 TRP6 3 1.020 17.753 7.673 9.322 -99.200 -91.000 TRP 7 1.040 20.430 9.104 11.726 -99.200 -91.000 TRP6 7 1.020 18.344 10.177 11.625 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pcoA9 SER 1 HA -0.66 -0.08 0.19 -0.75 4.49 3.19 2pcoA9 SER 1 HB2 -2.64 -0.19 0.06 -0.04 3.95 1.13 2pcoA9 SER 1 HB3 -1.09 -0.01 0.06 -0.04 3.93 2.84 2pcoA9 MET 2 H -0.61 0.05 0.10 -0.55 8.47 7.46 2pcoA9 MET 2 HA -0.16 0.17 0.54 -0.75 4.52 4.33 2pcoA9 MET 2 HB2 0.11 -0.06 0.08 -0.04 2.15 2.24 2pcoA9 MET 2 HB3 0.04 0.00 0.05 -0.04 2.03 2.08 2pcoA9 MET 2 HG2 -0.05 0.05 0.01 -0.04 2.63 2.60 2pcoA9 MET 2 HG3 -0.09 -0.02 0.02 -0.04 2.56 2.43 2pcoA9 MET 2 HE3 0.02 0.01 -0.00 -0.04 2.10 2.08 2pcoA9 TRP 3 H -0.72 0.03 -0.12 -0.55 7.97 6.62 2pcoA9 TRP 3 HA -0.08 0.17 0.75 -0.75 4.62 4.72 2pcoA9 TRP 3 HB2 -0.02 -0.04 -0.22 -0.04 3.23 2.90 2pcoA9 TRP 3 HB3 -0.24 0.02 -0.03 -0.04 3.23 2.94 2pcoA9 TRP 3 HD1 -0.04 -0.04 -0.38 -0.04 7.22 6.72 2pcoA9 TRP 3 HE1 -0.13 0.04 -0.07 -0.04 10.20 10.00 2pcoA9 TRP 3 HE3 -0.81 -0.01 0.02 -0.04 7.59 6.74 2pcoA9 TRP 3 HZ2 -0.55 0.04 -0.01 -0.04 7.44 6.88 2pcoA9 TRP 3 HZ3 -0.67 0.03 0.03 -0.04 7.13 6.48 2pcoA9 TRP 3 HH2 -0.68 0.04 0.01 -0.04 7.19 6.52 2pcoA9 SER 4 H 0.11 0.13 0.15 -0.55 8.46 8.30 2pcoA9 SER 4 HA -0.07 0.28 0.75 -0.75 4.49 4.69 2pcoA9 SER 4 HB2 -0.00 0.07 0.07 -0.04 3.95 4.05 2pcoA9 SER 4 HB3 0.05 -0.08 0.06 -0.04 3.93 3.92 2pcoA9 GLY 5 H 0.30 0.00 -0.19 -0.55 8.43 8.00 2pcoA9 GLY 5 HA2 0.29 0.12 0.30 -0.51 4.01 4.21 2pcoA9 GLY 5 HA3 0.15 0.12 0.36 -0.51 4.01 4.13 2pcoA9 MET 6 H 0.15 0.18 0.09 -0.55 8.47 8.34 2pcoA9 MET 6 HA 0.11 0.03 0.64 -0.75 4.52 4.55 2pcoA9 MET 6 HB2 0.09 0.08 0.12 -0.04 2.15 2.40 2pcoA9 MET 6 HB3 0.11 0.05 0.17 -0.04 2.03 2.32 2pcoA9 MET 6 HG2 0.07 -0.17 -0.19 -0.04 2.63 2.30 2pcoA9 MET 6 HG3 0.05 0.01 0.00 -0.04 2.56 2.59 2pcoA9 MET 6 HE3 0.03 0.00 -0.20 -0.04 2.10 1.89 2pcoA9 TRP 7 H 0.11 -0.03 0.26 -0.55 7.97 7.76 2pcoA9 TRP 7 HA -0.12 0.26 0.91 -0.75 4.62 4.93 2pcoA9 TRP 7 HB2 -0.74 0.06 -0.29 -0.04 3.23 2.22 2pcoA9 TRP 7 HB3 -0.55 -0.02 0.12 -0.04 3.23 2.74 2pcoA9 TRP 7 HD1 -0.21 -0.02 0.05 -0.04 7.22 6.99 2pcoA9 TRP 7 HE1 -0.23 0.04 -0.02 -0.04 10.20 9.94 2pcoA9 TRP 7 HE3 -0.91 0.01 -0.01 -0.04 7.59 6.64 2pcoA9 TRP 7 HZ2 -0.25 0.03 -0.01 -0.04 7.44 7.17 2pcoA9 TRP 7 HZ3 -0.26 0.03 -0.00 -0.04 7.13 6.86 2pcoA9 TRP 7 HH2 -0.14 0.03 -0.00 -0.04 7.19 7.03 2pcoA9 ARG 8 H -0.12 0.23 0.26 -0.55 8.46 8.28 2pcoA9 ARG 8 HA -0.48 0.18 0.42 -0.75 4.34 3.70 2pcoA9 ARG 8 HB2 -0.16 -0.01 0.17 -0.04 1.90 1.86 2pcoA9 ARG 8 HB3 -0.22 0.08 0.06 -0.04 1.80 1.68 2pcoA9 ARG 8 HG2 -0.63 0.06 0.06 -0.04 1.67 1.12 2pcoA9 ARG 8 HG3 -0.50 -0.03 0.11 -0.04 1.67 1.20 2pcoA9 ARG 8 HD2 -0.21 0.03 0.04 -0.04 3.22 3.04 2pcoA9 ARG 8 HD3 -0.28 0.06 0.03 -0.04 3.22 2.98 2pcoA9 ARG 9 H -0.05 0.03 0.01 -0.55 8.46 7.89 2pcoA9 ARG 9 HA -0.05 0.19 0.58 -0.75 4.34 4.31 2pcoA9 ARG 9 HB2 0.01 -0.06 0.04 -0.04 1.90 1.85 2pcoA9 ARG 9 HB3 -0.00 0.10 0.02 -0.04 1.80 1.88 2pcoA9 ARG 9 HG2 -0.03 0.08 0.03 -0.04 1.67 1.71 2pcoA9 ARG 9 HG3 -0.03 -0.08 0.06 -0.04 1.67 1.59 2pcoA9 ARG 9 HD2 0.01 -0.02 0.02 -0.04 3.22 3.19 2pcoA9 ARG 9 HD3 0.00 0.05 0.01 -0.04 3.22 3.24 2pcoA9 LYS 10 H 0.01 -0.02 -0.58 -0.55 8.42 7.27 2pcoA9 LYS 10 HA 0.03 0.13 0.51 -0.75 4.32 4.23 2pcoA9 LYS 10 HB2 0.11 -0.11 -0.25 -0.04 1.87 1.58 2pcoA9 LYS 10 HB3 0.13 0.13 -0.04 -0.04 1.79 1.97 2pcoA9 LYS 10 HG2 0.07 0.01 0.03 -0.04 1.46 1.52 2pcoA9 LYS 10 HG3 0.07 -0.03 -0.02 -0.04 1.46 1.43 2pcoA9 LYS 10 HD2 0.13 0.08 0.01 -0.04 1.69 1.88 2pcoA9 LYS 10 HD3 0.14 0.02 -0.00 -0.04 1.68 1.80 2pcoA9 LYS 10 HE2 0.07 0.01 -0.00 -0.04 2.99 3.02 2pcoA9 LYS 10 HE3 0.07 -0.03 0.00 -0.04 2.99 2.99 2pcoA9 LEU 11 H -0.08 0.42 -0.12 -0.55 8.37 8.04 2pcoA9 LEU 11 HA -0.02 0.09 0.54 -0.75 4.35 4.21 2pcoA9 LEU 11 HB2 -0.23 0.05 0.19 -0.04 1.64 1.61 2pcoA9 LEU 11 HB3 -0.14 0.00 0.06 -0.04 1.64 1.52 2pcoA9 LEU 11 HG -0.07 0.08 0.05 -0.04 1.64 1.66 2pcoA9 LEU 11 HD13 -0.59 -0.02 -0.05 -0.04 0.93 0.22 2pcoA9 LEU 11 HD23 0.02 0.00 0.01 -0.04 0.89 0.88 2pcoA9 LYS 12 H -0.07 0.34 -0.25 -0.55 8.42 7.88 2pcoA9 LYS 12 HA -0.05 0.07 0.56 -0.75 4.32 4.14 2pcoA9 LYS 12 HB2 -0.07 0.08 0.17 -0.04 1.87 2.00 2pcoA9 LYS 12 HB3 -0.04 0.06 0.17 -0.04 1.79 1.94 2pcoA9 LYS 12 HG2 -0.03 -0.01 -0.10 -0.04 1.46 1.28 2pcoA9 LYS 12 HG3 -0.04 -0.01 0.08 -0.04 1.46 1.45 2pcoA9 LYS 12 HD2 -0.05 -0.01 0.01 -0.04 1.69 1.61 2pcoA9 LYS 12 HD3 -0.03 -0.01 0.01 -0.04 1.68 1.61 2pcoA9 LYS 12 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.92 2pcoA9 LYS 12 HE3 -0.03 0.01 0.00 -0.04 2.99 2.93 2pcoA9 LYS 13 H -0.02 0.40 -0.31 -0.55 8.42 7.94 2pcoA9 LYS 13 HA -0.01 0.03 0.44 -0.75 4.32 4.03 2pcoA9 LYS 13 HB2 0.00 0.06 0.14 -0.04 1.87 2.03 2pcoA9 LYS 13 HB3 0.01 0.09 0.16 -0.04 1.79 2.00 2pcoA9 LYS 13 HG2 0.01 0.00 -0.11 -0.04 1.46 1.32 2pcoA9 LYS 13 HG3 0.00 -0.02 0.06 -0.04 1.46 1.46 2pcoA9 LYS 13 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.64 2pcoA9 LYS 13 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.65 2pcoA9 LYS 13 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 2pcoA9 LYS 13 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 2pcoA9 LEU 14 H -0.00 0.44 -0.29 -0.55 8.37 7.97 2pcoA9 LEU 14 HA 0.01 0.03 0.45 -0.75 4.35 4.08 2pcoA9 LEU 14 HB2 0.02 0.09 0.15 -0.04 1.64 1.86 2pcoA9 LEU 14 HB3 -0.00 0.10 0.19 -0.04 1.64 1.88 2pcoA9 LEU 14 HG 0.01 -0.02 -0.10 -0.04 1.64 1.49 2pcoA9 LEU 14 HD13 0.02 -0.01 0.03 -0.04 0.93 0.93 2pcoA9 LEU 14 HD23 0.02 -0.00 -0.00 -0.04 0.89 0.87 2pcoA9 ARG 15 H -0.02 0.60 -0.14 -0.55 8.46 8.34 2pcoA9 ARG 15 HA -0.01 0.01 0.42 -0.75 4.34 4.00 2pcoA9 ARG 15 HB2 -0.03 0.14 0.24 -0.04 1.90 2.20 2pcoA9 ARG 15 HB3 -0.03 0.04 0.08 -0.04 1.80 1.85 2pcoA9 ARG 15 HG2 -0.02 -0.03 0.03 -0.04 1.67 1.61 2pcoA9 ARG 15 HG3 -0.03 -0.01 0.06 -0.04 1.67 1.65 2pcoA9 ARG 15 HD2 -0.04 -0.01 0.02 -0.04 3.22 3.15 2pcoA9 ARG 15 HD3 -0.03 -0.00 0.00 -0.04 3.22 3.15 2pcoA9 ASN 16 H -0.01 0.64 -0.12 -0.55 8.53 8.49 2pcoA9 ASN 16 HA -0.01 0.00 0.28 -0.75 4.76 4.28 2pcoA9 ASN 16 HB2 -0.01 0.04 0.13 -0.04 2.88 3.00 2pcoA9 ASN 16 HB3 -0.01 0.09 0.15 -0.04 2.79 2.99 2pcoA9 ASN 16 HD21 -0.01 -0.00 0.03 -0.04 7.03 7.01 2pcoA9 ASN 16 HD22 -0.01 -0.00 0.00 -0.04 7.74 7.69 2pcoA9 ALA 17 H -0.00 0.64 -0.20 -0.55 8.40 8.29 2pcoA9 ALA 17 HA 0.00 0.00 0.39 -0.75 4.34 3.98 2pcoA9 ALA 17 HB3 0.00 0.02 0.12 -0.04 1.41 1.51 2pcoA9 LEU 18 H -0.00 0.66 -0.13 -0.55 8.37 8.35 2pcoA9 LEU 18 HA 0.00 0.01 0.44 -0.75 4.35 4.05 2pcoA9 LEU 18 HB2 0.00 0.02 0.12 -0.04 1.64 1.74 2pcoA9 LEU 18 HB3 -0.00 0.11 0.21 -0.04 1.64 1.91 2pcoA9 LEU 18 HG -0.00 -0.02 -0.13 -0.04 1.64 1.45 2pcoA9 LEU 18 HD13 0.00 -0.02 0.05 -0.04 0.93 0.93 2pcoA9 LEU 18 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.82 2pcoA9 LYS 19 H -0.01 0.67 -0.09 -0.55 8.42 8.44 2pcoA9 LYS 19 HA -0.00 0.02 0.45 -0.75 4.32 4.04 2pcoA9 LYS 19 HB2 -0.01 0.01 0.09 -0.04 1.87 1.92 2pcoA9 LYS 19 HB3 -0.01 0.11 0.12 -0.04 1.79 1.97 2pcoA9 LYS 19 HG2 -0.01 -0.01 -0.09 -0.04 1.46 1.32 2pcoA9 LYS 19 HG3 -0.01 -0.02 0.06 -0.04 1.46 1.45 2pcoA9 LYS 19 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 2pcoA9 LYS 19 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.61 2pcoA9 LYS 19 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 2pcoA9 LYS 19 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.93 2pcoA9 LYS 20 H -0.00 0.49 -0.22 -0.55 8.42 8.14 2pcoA9 LYS 20 HA -0.00 0.00 0.51 -0.75 4.32 4.07 2pcoA9 LYS 20 HB2 -0.00 0.09 0.15 -0.04 1.87 2.07 2pcoA9 LYS 20 HB3 0.00 0.13 0.16 -0.04 1.79 2.05 2pcoA9 LYS 20 HG2 0.00 -0.02 0.02 -0.04 1.46 1.43 2pcoA9 LYS 20 HG3 -0.00 -0.05 0.08 -0.04 1.46 1.45 2pcoA9 LYS 20 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.62 2pcoA9 LYS 20 HD3 0.00 0.02 -0.00 -0.04 1.68 1.65 2pcoA9 LYS 20 HE2 0.00 0.11 -0.05 -0.04 2.99 3.01 2pcoA9 LYS 20 HE3 -0.00 -0.04 -0.04 -0.04 2.99 2.86 2pcoA9 LYS 21 H 0.00 0.45 -0.22 -0.55 8.42 8.11 2pcoA9 LYS 21 HA 0.00 0.03 0.49 -0.75 4.32 4.09 2pcoA9 LYS 21 HB2 0.00 0.11 0.22 -0.04 1.87 2.16 2pcoA9 LYS 21 HB3 0.00 -0.04 0.04 -0.04 1.79 1.75 2pcoA9 LYS 21 HG2 0.00 -0.04 0.04 -0.04 1.46 1.42 2pcoA9 LYS 21 HG3 0.00 0.11 0.07 -0.04 1.46 1.61 2pcoA9 LYS 21 HD2 0.00 -0.01 -0.06 -0.04 1.69 1.58 2pcoA9 LYS 21 HD3 0.01 -0.03 0.00 -0.04 1.68 1.62 2pcoA9 LYS 21 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 2pcoA9 LYS 21 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 2pcoA9 LEU 22 H -0.00 0.48 -0.09 -0.55 8.37 8.22 2pcoA9 LEU 22 HA -0.00 0.04 0.42 -0.75 4.35 4.06 2pcoA9 LEU 22 HB2 -0.00 0.03 0.16 -0.04 1.64 1.80 2pcoA9 LEU 22 HB3 -0.00 -0.04 0.04 -0.04 1.64 1.60 2pcoA9 LEU 22 HG -0.00 0.10 0.07 -0.04 1.64 1.77 2pcoA9 LEU 22 HD13 -0.00 -0.03 -0.06 -0.04 0.93 0.79 2pcoA9 LEU 22 HD23 -0.00 -0.02 0.01 -0.04 0.89 0.84 2pcoA9 LYS 23 H -0.00 0.43 -0.27 -0.55 8.42 8.02 2pcoA9 LYS 23 HA -0.00 0.02 0.53 -0.75 4.32 4.12 2pcoA9 LYS 23 HB2 -0.00 -0.00 0.11 -0.04 1.87 1.93 2pcoA9 LYS 23 HB3 -0.00 0.01 0.19 -0.04 1.79 1.95 2pcoA9 LYS 23 HG2 -0.00 -0.00 -0.30 -0.04 1.46 1.12 2pcoA9 LYS 23 HG3 -0.00 -0.01 0.02 -0.04 1.46 1.42 2pcoA9 LYS 23 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.62 2pcoA9 LYS 23 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.60 2pcoA9 LYS 23 HE2 -0.00 -0.01 -0.05 -0.04 2.99 2.88 2pcoA9 LYS 23 HE3 -0.00 0.00 -0.03 -0.04 2.99 2.93 2pcoA9 GLY 24 H -0.00 0.36 -0.23 -0.55 8.43 8.01 2pcoA9 GLY 24 HA2 0.00 0.02 0.31 -0.51 4.01 3.84 2pcoA9 GLY 24 HA3 0.00 0.06 0.62 -0.51 4.01 4.18 2pcoA9 GLU 25 H -0.00 0.30 0.12 -0.55 8.60 8.48 2pcoA9 GLU 25 HA -0.00 0.09 0.30 -0.75 4.29 3.92 2pcoA9 GLU 25 HB2 -0.00 -0.00 0.09 -0.04 2.09 2.14 2pcoA9 GLU 25 HB3 -0.00 -0.03 0.07 -0.04 1.99 1.99 2pcoA9 GLU 25 HG2 -0.00 -0.01 -0.09 -0.04 2.34 2.19 2pcoA9 GLU 25 HG3 -0.00 0.02 0.03 -0.04 2.34 2.35 2pcoA9 LYS 26 H -0.00 0.30 0.09 -0.55 8.42 8.25 2pcoA9 LYS 26 HA 0.00 0.11 0.34 -0.75 4.32 4.02 2pcoA9 LYS 26 HB2 0.00 -0.04 0.04 -0.04 1.87 1.83 2pcoA9 LYS 26 HB3 0.00 0.19 -0.22 -0.04 1.79 1.72 2pcoA9 LYS 26 HG2 0.00 0.18 -0.10 -0.04 1.46 1.50 2pcoA9 LYS 26 HG3 0.00 -0.06 0.02 -0.04 1.46 1.38 2pcoA9 LYS 26 HD2 0.00 -0.06 -0.02 -0.04 1.69 1.57 2pcoA9 LYS 26 HD3 0.00 0.04 -0.08 -0.04 1.68 1.60 2pcoA9 LYS 26 HE2 0.00 0.12 0.01 -0.04 2.99 3.08 2pcoA9 LYS 26 HE3 0.00 -0.05 0.01 -0.04 2.99 2.90