============================================================================= 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 21.797 7.371 7.594 -99.200 -91.000 TRP6 3 1.020 19.986 8.485 6.599 -99.200 -91.000 TRP 7 1.040 21.901 8.965 11.106 -99.200 -91.000 TRP6 7 1.020 20.421 10.210 9.775 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pcoA12 SER 1 HA -0.01 -0.10 0.16 -0.75 4.49 3.78 2pcoA12 SER 1 HB2 0.03 -0.04 -0.25 -0.04 3.95 3.64 2pcoA12 SER 1 HB3 0.03 0.01 -0.00 -0.04 3.93 3.93 2pcoA12 MET 2 H -0.20 0.08 0.05 -0.55 8.47 7.85 2pcoA12 MET 2 HA -0.38 0.14 0.48 -0.75 4.52 4.00 2pcoA12 MET 2 HB2 -0.61 0.03 0.11 -0.04 2.15 1.65 2pcoA12 MET 2 HB3 -1.40 -0.09 0.12 -0.04 2.03 0.63 2pcoA12 MET 2 HG2 -1.55 0.01 -0.21 -0.04 2.63 0.84 2pcoA12 MET 2 HG3 -0.68 0.03 0.04 -0.04 2.56 1.91 2pcoA12 MET 2 HE3 -0.44 0.00 -0.02 -0.04 2.10 1.61 2pcoA12 TRP 3 H -0.19 0.04 -0.11 -0.55 7.97 7.17 2pcoA12 TRP 3 HA -0.32 0.24 0.74 -0.75 4.62 4.53 2pcoA12 TRP 3 HB2 -1.01 -0.10 0.15 -0.04 3.23 2.23 2pcoA12 TRP 3 HB3 -0.85 0.04 0.05 -0.04 3.23 2.43 2pcoA12 TRP 3 HD1 -0.44 0.06 -0.03 -0.04 7.22 6.77 2pcoA12 TRP 3 HE1 -0.19 0.03 -0.03 -0.04 10.20 9.96 2pcoA12 TRP 3 HE3 -0.86 -0.06 0.05 -0.04 7.59 6.68 2pcoA12 TRP 3 HZ2 -0.11 0.03 -0.02 -0.04 7.44 7.31 2pcoA12 TRP 3 HZ3 -0.22 0.01 0.02 -0.04 7.13 6.90 2pcoA12 TRP 3 HH2 -0.07 0.03 0.00 -0.04 7.19 7.11 2pcoA12 SER 4 H -0.08 0.40 -0.27 -0.55 8.46 7.97 2pcoA12 SER 4 HA 0.04 -0.03 0.33 -0.75 4.49 4.08 2pcoA12 SER 4 HB2 -0.02 0.03 0.02 -0.04 3.95 3.93 2pcoA12 SER 4 HB3 0.00 -0.08 0.03 -0.04 3.93 3.85 2pcoA12 GLY 5 H 0.06 0.06 0.13 -0.55 8.43 8.13 2pcoA12 GLY 5 HA2 0.05 0.00 0.32 -0.51 4.01 3.88 2pcoA12 GLY 5 HA3 0.06 0.17 0.48 -0.51 4.01 4.20 2pcoA12 MET 6 H 0.10 0.04 0.07 -0.55 8.47 8.13 2pcoA12 MET 6 HA 0.12 -0.01 0.42 -0.75 4.52 4.30 2pcoA12 MET 6 HB2 0.08 0.25 -0.18 -0.04 2.15 2.25 2pcoA12 MET 6 HB3 0.07 -0.16 0.11 -0.04 2.03 2.00 2pcoA12 MET 6 HG2 0.06 -0.04 -0.04 -0.04 2.63 2.57 2pcoA12 MET 6 HG3 0.05 0.08 -0.04 -0.04 2.56 2.60 2pcoA12 MET 6 HE3 0.04 0.02 0.02 -0.04 2.10 2.14 2pcoA12 TRP 7 H 0.32 0.17 0.09 -0.55 7.97 8.00 2pcoA12 TRP 7 HA 0.06 0.20 0.26 -0.75 4.62 4.39 2pcoA12 TRP 7 HB2 0.13 0.20 0.13 -0.04 3.23 3.65 2pcoA12 TRP 7 HB3 -0.02 -0.04 0.09 -0.04 3.23 3.21 2pcoA12 TRP 7 HD1 -0.06 -0.04 0.10 -0.04 7.22 7.18 2pcoA12 TRP 7 HE1 -0.48 0.03 -0.02 -0.04 10.20 9.70 2pcoA12 TRP 7 HE3 -0.11 -0.01 0.02 -0.04 7.59 7.45 2pcoA12 TRP 7 HZ2 -1.12 0.03 -0.01 -0.04 7.44 6.30 2pcoA12 TRP 7 HZ3 -0.40 0.01 0.01 -0.04 7.13 6.71 2pcoA12 TRP 7 HH2 -1.03 0.03 -0.00 -0.04 7.19 6.14 2pcoA12 ARG 8 H 0.11 0.06 -0.19 -0.55 8.46 7.88 2pcoA12 ARG 8 HA -0.19 0.12 0.32 -0.75 4.34 3.83 2pcoA12 ARG 8 HB2 -0.00 -0.02 0.06 -0.04 1.90 1.89 2pcoA12 ARG 8 HB3 -0.06 0.07 -0.00 -0.04 1.80 1.77 2pcoA12 ARG 8 HG2 -0.16 0.05 0.03 -0.04 1.67 1.56 2pcoA12 ARG 8 HG3 -0.03 -0.08 0.06 -0.04 1.67 1.58 2pcoA12 ARG 8 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.18 2pcoA12 ARG 8 HD3 -0.05 0.04 0.01 -0.04 3.22 3.18 2pcoA12 ARG 9 H 0.06 0.16 -0.28 -0.55 8.46 7.85 2pcoA12 ARG 9 HA 0.01 0.08 0.49 -0.75 4.34 4.16 2pcoA12 ARG 9 HB2 0.06 0.18 0.13 -0.04 1.90 2.23 2pcoA12 ARG 9 HB3 0.04 0.04 0.01 -0.04 1.80 1.85 2pcoA12 ARG 9 HG2 0.01 0.02 0.02 -0.04 1.67 1.69 2pcoA12 ARG 9 HG3 0.02 -0.10 0.00 -0.04 1.67 1.56 2pcoA12 ARG 9 HD2 0.02 -0.01 -0.00 -0.04 3.22 3.19 2pcoA12 ARG 9 HD3 0.03 0.02 -0.00 -0.04 3.22 3.23 2pcoA12 LYS 10 H 0.13 0.40 -0.19 -0.55 8.42 8.20 2pcoA12 LYS 10 HA 0.09 0.07 0.59 -0.75 4.32 4.31 2pcoA12 LYS 10 HB2 0.31 0.05 0.16 -0.04 1.87 2.35 2pcoA12 LYS 10 HB3 0.22 -0.04 0.01 -0.04 1.79 1.95 2pcoA12 LYS 10 HG2 0.11 -0.07 0.05 -0.04 1.46 1.51 2pcoA12 LYS 10 HG3 0.12 0.14 0.05 -0.04 1.46 1.73 2pcoA12 LYS 10 HD2 0.18 0.05 -0.19 -0.04 1.69 1.69 2pcoA12 LYS 10 HD3 0.17 -0.09 -0.03 -0.04 1.68 1.68 2pcoA12 LYS 10 HE2 0.08 -0.10 0.01 -0.04 2.99 2.94 2pcoA12 LYS 10 HE3 0.08 0.07 0.07 -0.04 2.99 3.18 2pcoA12 LEU 11 H 0.01 0.50 -0.14 -0.55 8.37 8.20 2pcoA12 LEU 11 HA -0.02 0.06 0.56 -0.75 4.35 4.20 2pcoA12 LEU 11 HB2 -0.23 0.08 0.18 -0.04 1.64 1.63 2pcoA12 LEU 11 HB3 -0.20 -0.03 0.05 -0.04 1.64 1.41 2pcoA12 LEU 11 HG -0.30 0.07 0.04 -0.04 1.64 1.40 2pcoA12 LEU 11 HD13 -1.23 -0.03 -0.09 -0.04 0.93 -0.46 2pcoA12 LEU 11 HD23 -0.19 -0.01 0.01 -0.04 0.89 0.67 2pcoA12 LYS 12 H -0.03 0.41 -0.20 -0.55 8.42 8.05 2pcoA12 LYS 12 HA -0.03 0.04 0.54 -0.75 4.32 4.11 2pcoA12 LYS 12 HB2 -0.03 0.07 0.16 -0.04 1.87 2.02 2pcoA12 LYS 12 HB3 -0.01 0.10 0.18 -0.04 1.79 2.03 2pcoA12 LYS 12 HG2 -0.01 -0.01 -0.09 -0.04 1.46 1.31 2pcoA12 LYS 12 HG3 -0.02 -0.03 0.08 -0.04 1.46 1.45 2pcoA12 LYS 12 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.62 2pcoA12 LYS 12 HD3 -0.01 0.00 0.00 -0.04 1.68 1.64 2pcoA12 LYS 12 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.93 2pcoA12 LYS 12 HE3 -0.01 -0.00 0.00 -0.04 2.99 2.93 2pcoA12 LYS 13 H 0.02 0.46 -0.27 -0.55 8.42 8.08 2pcoA12 LYS 13 HA 0.01 0.02 0.46 -0.75 4.32 4.06 2pcoA12 LYS 13 HB2 0.03 0.07 0.16 -0.04 1.87 2.09 2pcoA12 LYS 13 HB3 0.04 0.11 0.18 -0.04 1.79 2.09 2pcoA12 LYS 13 HG2 0.03 -0.02 -0.10 -0.04 1.46 1.33 2pcoA12 LYS 13 HG3 0.02 -0.04 0.07 -0.04 1.46 1.47 2pcoA12 LYS 13 HD2 0.03 -0.00 0.01 -0.04 1.69 1.69 2pcoA12 LYS 13 HD3 0.04 0.02 0.01 -0.04 1.68 1.71 2pcoA12 LYS 13 HE2 0.03 -0.00 -0.01 -0.04 2.99 2.96 2pcoA12 LYS 13 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 2pcoA12 LEU 14 H 0.02 0.46 -0.26 -0.55 8.37 8.04 2pcoA12 LEU 14 HA 0.03 0.03 0.45 -0.75 4.35 4.10 2pcoA12 LEU 14 HB2 0.05 0.10 0.17 -0.04 1.64 1.92 2pcoA12 LEU 14 HB3 0.01 0.10 0.20 -0.04 1.64 1.90 2pcoA12 LEU 14 HG 0.02 -0.02 -0.10 -0.04 1.64 1.49 2pcoA12 LEU 14 HD13 0.04 -0.01 0.03 -0.04 0.93 0.96 2pcoA12 LEU 14 HD23 0.03 -0.01 0.00 -0.04 0.89 0.88 2pcoA12 ARG 15 H -0.01 0.62 -0.12 -0.55 8.46 8.39 2pcoA12 ARG 15 HA -0.01 0.01 0.41 -0.75 4.34 3.99 2pcoA12 ARG 15 HB2 -0.03 0.14 0.23 -0.04 1.90 2.21 2pcoA12 ARG 15 HB3 -0.02 0.04 0.08 -0.04 1.80 1.86 2pcoA12 ARG 15 HG2 -0.02 -0.03 0.03 -0.04 1.67 1.60 2pcoA12 ARG 15 HG3 -0.03 -0.01 0.06 -0.04 1.67 1.64 2pcoA12 ARG 15 HD2 -0.04 -0.00 0.02 -0.04 3.22 3.15 2pcoA12 ARG 15 HD3 -0.03 0.00 0.00 -0.04 3.22 3.15 2pcoA12 ASN 16 H -0.00 0.66 -0.11 -0.55 8.53 8.53 2pcoA12 ASN 16 HA -0.00 -0.01 0.29 -0.75 4.76 4.29 2pcoA12 ASN 16 HB2 -0.00 0.05 0.14 -0.04 2.88 3.03 2pcoA12 ASN 16 HB3 0.01 0.10 0.16 -0.04 2.79 3.02 2pcoA12 ASN 16 HD21 -0.00 -0.01 0.03 -0.04 7.03 7.01 2pcoA12 ASN 16 HD22 0.00 -0.01 0.00 -0.04 7.74 7.69 2pcoA12 ALA 17 H 0.01 0.67 -0.18 -0.55 8.40 8.35 2pcoA12 ALA 17 HA 0.01 0.00 0.39 -0.75 4.34 3.99 2pcoA12 ALA 17 HB3 0.02 0.02 0.12 -0.04 1.41 1.53 2pcoA12 LEU 18 H 0.00 0.66 -0.13 -0.55 8.37 8.35 2pcoA12 LEU 18 HA 0.01 0.00 0.43 -0.75 4.35 4.04 2pcoA12 LEU 18 HB2 0.01 0.02 0.12 -0.04 1.64 1.75 2pcoA12 LEU 18 HB3 -0.00 0.11 0.20 -0.04 1.64 1.92 2pcoA12 LEU 18 HG -0.00 -0.02 -0.12 -0.04 1.64 1.46 2pcoA12 LEU 18 HD13 0.01 -0.02 0.05 -0.04 0.93 0.92 2pcoA12 LEU 18 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.82 2pcoA12 LYS 19 H -0.00 0.63 -0.14 -0.55 8.42 8.35 2pcoA12 LYS 19 HA -0.00 0.02 0.44 -0.75 4.32 4.02 2pcoA12 LYS 19 HB2 -0.01 0.02 0.09 -0.04 1.87 1.93 2pcoA12 LYS 19 HB3 -0.00 0.12 0.14 -0.04 1.79 2.00 2pcoA12 LYS 19 HG2 -0.00 -0.02 -0.09 -0.04 1.46 1.31 2pcoA12 LYS 19 HG3 -0.00 -0.03 0.07 -0.04 1.46 1.45 2pcoA12 LYS 19 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.62 2pcoA12 LYS 19 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 2pcoA12 LYS 19 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 2pcoA12 LYS 19 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93 2pcoA12 LYS 20 H 0.00 0.53 -0.13 -0.55 8.42 8.26 2pcoA12 LYS 20 HA 0.00 -0.02 0.53 -0.75 4.32 4.08 2pcoA12 LYS 20 HB2 0.00 0.10 0.20 -0.04 1.87 2.14 2pcoA12 LYS 20 HB3 0.00 0.12 0.07 -0.04 1.79 1.94 2pcoA12 LYS 20 HG2 0.00 -0.08 0.02 -0.04 1.46 1.36 2pcoA12 LYS 20 HG3 0.00 0.13 0.07 -0.04 1.46 1.62 2pcoA12 LYS 20 HD2 0.00 -0.06 -0.05 -0.04 1.69 1.55 2pcoA12 LYS 20 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.57 2pcoA12 LYS 20 HE2 0.00 0.03 -0.13 -0.04 2.99 2.86 2pcoA12 LYS 20 HE3 0.00 -0.07 -0.13 -0.04 2.99 2.75 2pcoA12 LYS 21 H 0.00 0.52 -0.16 -0.55 8.42 8.23 2pcoA12 LYS 21 HA 0.00 0.04 0.51 -0.75 4.32 4.12 2pcoA12 LYS 21 HB2 0.01 0.09 0.21 -0.04 1.87 2.13 2pcoA12 LYS 21 HB3 0.01 -0.05 0.04 -0.04 1.79 1.74 2pcoA12 LYS 21 HG2 0.01 -0.05 0.04 -0.04 1.46 1.42 2pcoA12 LYS 21 HG3 0.01 0.11 0.07 -0.04 1.46 1.61 2pcoA12 LYS 21 HD2 0.01 -0.01 -0.10 -0.04 1.69 1.56 2pcoA12 LYS 21 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.61 2pcoA12 LYS 21 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 2pcoA12 LYS 21 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 2pcoA12 LEU 22 H 0.00 0.44 -0.20 -0.55 8.37 8.07 2pcoA12 LEU 22 HA 0.00 0.04 0.47 -0.75 4.35 4.10 2pcoA12 LEU 22 HB2 -0.00 0.01 0.12 -0.04 1.64 1.73 2pcoA12 LEU 22 HB3 -0.00 0.06 0.19 -0.04 1.64 1.85 2pcoA12 LEU 22 HG -0.00 0.02 -0.12 -0.04 1.64 1.50 2pcoA12 LEU 22 HD13 -0.00 -0.01 0.05 -0.04 0.93 0.92 2pcoA12 LEU 22 HD23 -0.00 -0.02 -0.01 -0.04 0.89 0.82 2pcoA12 LYS 23 H 0.00 0.44 -0.16 -0.55 8.42 8.14 2pcoA12 LYS 23 HA -0.00 0.04 0.46 -0.75 4.32 4.07 2pcoA12 LYS 23 HB2 -0.00 0.00 0.12 -0.04 1.87 1.95 2pcoA12 LYS 23 HB3 0.00 -0.04 0.19 -0.04 1.79 1.89 2pcoA12 LYS 23 HG2 0.00 -0.00 -0.21 -0.04 1.46 1.21 2pcoA12 LYS 23 HG3 -0.00 -0.01 0.06 -0.04 1.46 1.46 2pcoA12 LYS 23 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.63 2pcoA12 LYS 23 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.60 2pcoA12 LYS 23 HE2 -0.00 -0.00 -0.06 -0.04 2.99 2.89 2pcoA12 LYS 23 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.93 2pcoA12 GLY 24 H 0.00 0.35 -0.29 -0.55 8.43 7.95 2pcoA12 GLY 24 HA2 0.00 0.03 0.28 -0.51 4.01 3.81 2pcoA12 GLY 24 HA3 0.00 0.08 0.74 -0.51 4.01 4.32 2pcoA12 GLU 25 H 0.00 0.42 0.19 -0.55 8.60 8.66 2pcoA12 GLU 25 HA 0.00 0.10 0.60 -0.75 4.29 4.24 2pcoA12 GLU 25 HB2 0.00 -0.01 0.03 -0.04 2.09 2.07 2pcoA12 GLU 25 HB3 0.00 -0.04 0.11 -0.04 1.99 2.02 2pcoA12 GLU 25 HG2 0.00 0.15 -0.11 -0.04 2.34 2.34 2pcoA12 GLU 25 HG3 0.00 -0.04 0.04 -0.04 2.34 2.31 2pcoA12 LYS 26 H 0.00 0.11 0.07 -0.55 8.42 8.04 2pcoA12 LYS 26 HA 0.00 0.15 0.17 -0.75 4.32 3.89 2pcoA12 LYS 26 HB2 0.00 -0.02 0.10 -0.04 1.87 1.91 2pcoA12 LYS 26 HB3 0.00 0.01 0.06 -0.04 1.79 1.82 2pcoA12 LYS 26 HG2 0.00 0.04 -0.02 -0.04 1.46 1.44 2pcoA12 LYS 26 HG3 0.00 0.05 0.05 -0.04 1.46 1.51 2pcoA12 LYS 26 HD2 0.00 -0.02 0.03 -0.04 1.69 1.66 2pcoA12 LYS 26 HD3 0.00 -0.02 0.02 -0.04 1.68 1.64 2pcoA12 LYS 26 HE2 0.00 0.01 0.00 -0.04 2.99 2.96 2pcoA12 LYS 26 HE3 0.00 0.04 0.02 -0.04 2.99 3.00