============================================================================= 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 -4.433 1.385 -0.680 -99.200 -91.000 TRP6 3 1.020 -3.589 2.322 -2.669 -99.200 -91.000 TRP 5 1.040 -0.763 -0.360 1.709 -99.200 -91.000 TRP6 5 1.020 1.503 -0.209 2.346 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y5cA10 ARG 1 HA 0.13 -0.13 0.20 -0.75 4.34 3.79 1y5cA10 ARG 1 HB2 0.25 0.07 0.07 -0.04 1.90 2.25 1y5cA10 ARG 1 HB3 0.54 -0.09 -0.07 -0.04 1.80 2.14 1y5cA10 ARG 1 HG2 0.61 -0.06 0.00 -0.04 1.67 2.18 1y5cA10 ARG 1 HG3 0.28 0.04 0.03 -0.04 1.67 1.97 1y5cA10 ARG 1 HD2 0.54 -0.05 -0.05 -0.04 3.22 3.62 1y5cA10 ARG 1 HD3 0.44 0.01 -0.02 -0.04 3.22 3.60 1y5cA10 ARG 2 H -0.16 0.08 0.03 -0.55 8.46 7.85 1y5cA10 ARG 2 HA 0.02 0.27 0.86 -0.75 4.34 4.74 1y5cA10 ARG 2 HB2 -0.15 0.00 0.22 -0.04 1.90 1.94 1y5cA10 ARG 2 HB3 -0.12 0.05 0.04 -0.04 1.80 1.73 1y5cA10 ARG 2 HG2 -0.34 0.02 0.03 -0.04 1.67 1.33 1y5cA10 ARG 2 HG3 -0.36 -0.02 0.05 -0.04 1.67 1.30 1y5cA10 ARG 2 HD2 -1.28 -0.06 -0.25 -0.04 3.22 1.59 1y5cA10 ARG 2 HD3 -0.69 0.02 -0.07 -0.04 3.22 2.44 1y5cA10 TRP 3 H 0.45 0.20 -0.43 -0.55 7.97 7.65 1y5cA10 TRP 3 HA 0.06 0.14 0.32 -0.75 4.62 4.39 1y5cA10 TRP 3 HB2 0.09 -0.13 0.17 -0.04 3.23 3.32 1y5cA10 TRP 3 HB3 0.06 0.28 0.08 -0.04 3.23 3.61 1y5cA10 TRP 3 HD1 0.28 0.06 -0.26 -0.04 7.22 7.26 1y5cA10 TRP 3 HE1 -0.35 0.02 -0.04 -0.04 10.20 9.79 1y5cA10 TRP 3 HE3 0.04 0.07 -0.02 -0.04 7.59 7.64 1y5cA10 TRP 3 HZ2 -0.20 -0.03 -0.01 -0.04 7.44 7.16 1y5cA10 TRP 3 HZ3 0.02 0.04 -0.02 -0.04 7.13 7.13 1y5cA10 TRP 3 HH2 -0.03 0.03 -0.02 -0.04 7.19 7.14 1y5cA10 GLN 4 H 0.05 0.14 -0.00 -0.55 8.47 8.12 1y5cA10 GLN 4 HA 0.05 0.17 0.68 -0.75 4.36 4.50 1y5cA10 GLN 4 HB2 -0.03 -0.03 0.14 -0.04 2.15 2.19 1y5cA10 GLN 4 HB3 -0.06 0.06 0.18 -0.04 2.02 2.15 1y5cA10 GLN 4 HG2 0.06 0.14 -0.05 -0.04 2.40 2.51 1y5cA10 GLN 4 HG3 0.11 -0.13 -0.58 -0.04 2.39 1.75 1y5cA10 GLN 4 HE21 0.02 0.04 -0.01 -0.04 6.97 6.98 1y5cA10 GLN 4 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 1y5cA10 TRP 5 H -0.00 0.06 -0.07 -0.55 7.97 7.42 1y5cA10 TRP 5 HA -0.70 0.12 0.40 -0.75 4.62 3.68 1y5cA10 TRP 5 HB2 -0.34 -0.31 0.24 -0.04 3.23 2.79 1y5cA10 TRP 5 HB3 -1.16 0.07 0.11 -0.04 3.23 2.21 1y5cA10 TRP 5 HD1 0.14 -0.05 -0.08 -0.04 7.22 7.19 1y5cA10 TRP 5 HE1 0.17 0.10 -0.06 -0.04 10.20 10.37 1y5cA10 TRP 5 HE3 -0.03 -0.51 0.02 -0.04 7.59 7.04 1y5cA10 TRP 5 HZ2 0.07 0.08 -0.04 -0.04 7.44 7.50 1y5cA10 TRP 5 HZ3 0.02 -0.08 -0.10 -0.04 7.13 6.93 1y5cA10 TRP 5 HH2 0.04 0.07 -0.04 -0.04 7.19 7.21 1y5cA10 ARG 6 H 0.29 -0.15 0.14 -0.55 8.46 8.18 1y5cA10 ARG 6 HA -0.62 0.18 0.47 -0.75 4.34 3.62 1y5cA10 ARG 6 HB2 -0.17 0.04 0.01 -0.04 1.90 1.74 1y5cA10 ARG 6 HB3 -0.21 0.28 -0.01 -0.04 1.80 1.83 1y5cA10 ARG 6 HG2 -0.08 -0.09 -0.16 -0.04 1.67 1.31 1y5cA10 ARG 6 HG3 -0.02 -0.13 0.01 -0.04 1.67 1.48 1y5cA10 ARG 6 HD2 -0.09 0.09 -0.06 -0.04 3.22 3.11 1y5cA10 ARG 6 HD3 -0.05 -0.00 -0.06 -0.04 3.22 3.07 1y5cA10 MET 7 H 0.19 0.01 0.19 -0.55 8.47 8.32 1y5cA10 MET 7 HA 0.48 0.07 0.42 -0.75 4.52 4.74 1y5cA10 MET 7 HB2 0.10 -0.01 0.20 -0.04 2.15 2.40 1y5cA10 MET 7 HB3 0.00 0.28 0.02 -0.04 2.03 2.29 1y5cA10 MET 7 HG2 -0.01 -0.06 -0.24 -0.04 2.63 2.28 1y5cA10 MET 7 HG3 0.05 0.01 -0.10 -0.04 2.56 2.48 1y5cA10 MET 7 HE3 0.03 -0.01 0.01 -0.04 2.10 2.09 1y5cA10 LYS 8 H 0.48 -0.07 0.22 -0.55 8.42 8.49 1y5cA10 LYS 8 HA 0.10 0.22 0.63 -0.75 4.32 4.51 1y5cA10 LYS 8 HB2 0.06 -0.01 0.11 -0.04 1.87 2.00 1y5cA10 LYS 8 HB3 0.12 -0.07 0.13 -0.04 1.79 1.93 1y5cA10 LYS 8 HG2 0.08 0.09 -0.17 -0.04 1.46 1.42 1y5cA10 LYS 8 HG3 0.06 0.04 0.06 -0.04 1.46 1.57 1y5cA10 LYS 8 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 1y5cA10 LYS 8 HD3 0.12 -0.03 -0.02 -0.04 1.68 1.71 1y5cA10 LYS 8 HE2 0.11 0.00 -0.01 -0.04 2.99 3.05 1y5cA10 LYS 8 HE3 0.10 0.03 -0.03 -0.04 2.99 3.05 1y5cA10 LYS 9 H 0.09 -0.11 0.02 -0.55 8.42 7.87 1y5cA10 LYS 9 HA -0.04 0.16 0.37 -0.75 4.32 4.06 1y5cA10 LYS 9 HB2 -0.39 -0.05 0.03 -0.04 1.87 1.42 1y5cA10 LYS 9 HB3 -0.23 0.10 0.00 -0.04 1.79 1.62 1y5cA10 LYS 9 HG2 -0.23 0.07 0.02 -0.04 1.46 1.28 1y5cA10 LYS 9 HG3 -0.66 -0.20 0.08 -0.04 1.46 0.64 1y5cA10 LYS 9 HD2 -1.60 0.01 -0.01 -0.04 1.69 0.05 1y5cA10 LYS 9 HD3 -0.50 0.08 -0.01 -0.04 1.68 1.21 1y5cA10 LYS 9 HE2 -1.58 -0.12 0.00 -0.04 2.99 1.26 1y5cA10 LYS 9 HE3 -0.66 0.06 -0.01 -0.04 2.99 2.34 1y5cA10 LEU 10 H 0.18 -0.12 -0.30 -0.55 8.37 7.58 1y5cA10 LEU 10 HA 0.06 0.07 0.35 -0.75 4.35 4.08 1y5cA10 LEU 10 HB2 0.13 0.04 -0.00 -0.04 1.64 1.77 1y5cA10 LEU 10 HB3 0.10 0.03 0.01 -0.04 1.64 1.73 1y5cA10 LEU 10 HG 0.42 -0.18 0.01 -0.04 1.64 1.85 1y5cA10 LEU 10 HD13 0.16 0.03 0.03 -0.04 0.93 1.11 1y5cA10 LEU 10 HD23 0.17 0.01 -0.03 -0.04 0.89 0.99 1y5cA10 GLY 11 H 0.09 0.09 -0.42 -0.55 8.43 7.64 1y5cA10 GLY 11 HA2 0.04 0.05 0.19 -0.51 4.01 3.78 1y5cA10 GLY 11 HA3 0.05 0.04 0.17 -0.51 4.01 3.75