============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 11 1.040 10.616 18.420 -9.855 -99.200 -91.000 TRP6 11 1.020 9.518 18.533 -11.940 -99.200 -91.000 TYR 20 0.840 -1.085 23.427 -16.695 -99.200 -91.000 HIS 26 0.900 -7.435 11.658 -13.220 -99.200 -91.000 TRP 29 1.040 2.786 12.813 -17.942 -99.200 -91.000 TRP6 29 1.020 4.586 11.740 -19.027 -99.200 -91.000 PHE 34 1.000 8.332 5.365 -15.835 -99.200 -91.000 HIS 53 0.900 1.632 27.573 -17.857 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k4pA8 SER 22 H -0.05 -0.01 0.03 -0.55 8.46 7.88 2k4pA8 SER 22 HA -0.05 -0.03 0.12 -0.75 4.49 3.78 2k4pA8 SER 22 HB2 -0.09 0.02 0.04 -0.04 3.95 3.88 2k4pA8 SER 22 HB3 -0.09 -0.02 0.06 -0.04 3.93 3.83 2k4pA8 GLY 23 H -0.03 0.08 -0.02 -0.55 8.43 7.92 2k4pA8 GLY 23 HA2 -0.02 0.04 0.30 -0.51 4.01 3.82 2k4pA8 GLY 23 HA3 -0.02 0.12 0.73 -0.51 4.01 4.32 2k4pA8 LEU 24 H -0.01 0.23 0.12 -0.55 8.37 8.16 2k4pA8 LEU 24 HA 0.01 0.21 0.93 -0.75 4.35 4.74 2k4pA8 LEU 24 HB2 0.00 0.01 0.05 -0.04 1.64 1.66 2k4pA8 LEU 24 HB3 0.01 -0.07 0.05 -0.04 1.64 1.58 2k4pA8 LEU 24 HG 0.00 0.12 -0.14 -0.04 1.64 1.59 2k4pA8 LEU 24 HD13 -0.00 -0.02 -0.14 -0.04 0.93 0.73 2k4pA8 LEU 24 HD23 0.01 0.00 -0.01 -0.04 0.89 0.84 2k4pA8 GLY 25 H 0.02 0.14 0.01 -0.55 8.43 8.05 2k4pA8 GLY 25 HA2 0.03 -0.07 0.34 -0.51 4.01 3.80 2k4pA8 GLY 25 HA3 0.03 0.19 0.57 -0.51 4.01 4.29 2k4pA8 GLU 26 H 0.03 0.04 0.14 -0.55 8.60 8.26 2k4pA8 GLU 26 HA 0.04 0.33 1.00 -0.75 4.29 4.90 2k4pA8 GLU 26 HB2 0.02 -0.10 0.19 -0.04 2.09 2.17 2k4pA8 GLU 26 HB3 0.02 0.08 0.04 -0.04 1.99 2.09 2k4pA8 GLU 26 HG2 0.02 0.08 0.02 -0.04 2.34 2.41 2k4pA8 GLU 26 HG3 0.02 0.04 -0.20 -0.04 2.34 2.17 2k4pA8 ALA 27 H 0.03 0.09 0.15 -0.55 8.40 8.12 2k4pA8 ALA 27 HA 0.04 0.27 0.73 -0.75 4.34 4.63 2k4pA8 ALA 27 HB3 0.03 0.01 0.16 -0.04 1.41 1.57 2k4pA8 GLY 28 H 0.05 0.04 -0.62 -0.55 8.43 7.35 2k4pA8 GLY 28 HA2 0.04 -0.00 0.48 -0.51 4.01 4.02 2k4pA8 GLY 28 HA3 0.05 0.13 0.29 -0.51 4.01 3.98 2k4pA8 MET 29 H 0.04 0.13 0.24 -0.55 8.47 8.33 2k4pA8 MET 29 HA 0.13 -0.01 0.35 -0.75 4.52 4.23 2k4pA8 MET 29 HB2 0.24 -0.01 0.12 -0.04 2.15 2.47 2k4pA8 MET 29 HB3 -0.03 0.03 -0.04 -0.04 2.03 1.95 2k4pA8 MET 29 HG2 0.11 -0.07 -0.58 -0.04 2.63 2.05 2k4pA8 MET 29 HG3 0.17 0.11 -0.05 -0.04 2.56 2.74 2k4pA8 MET 29 HE3 0.21 -0.01 -0.44 -0.04 2.10 1.82 2k4pA8 SER 30 H 0.11 0.24 -0.47 -0.55 8.46 7.80 2k4pA8 SER 30 HA 0.11 0.17 0.52 -0.75 4.49 4.55 2k4pA8 SER 30 HB2 0.07 -0.01 0.20 -0.04 3.95 4.17 2k4pA8 SER 30 HB3 0.06 0.02 0.03 -0.04 3.93 4.00 2k4pA8 ALA 31 H 0.10 0.21 0.10 -0.55 8.40 8.26 2k4pA8 ALA 31 HA 0.06 0.10 0.36 -0.75 4.34 4.11 2k4pA8 ALA 31 HB3 0.07 0.05 0.07 -0.04 1.41 1.56 2k4pA8 TRP 32 H 0.28 -0.03 -0.73 -0.55 7.97 6.94 2k4pA8 TRP 32 HA 0.01 0.15 0.39 -0.75 4.62 4.42 2k4pA8 TRP 32 HB2 0.02 -0.03 0.02 -0.04 3.23 3.20 2k4pA8 TRP 32 HB3 0.02 0.01 -0.06 -0.04 3.23 3.16 2k4pA8 TRP 32 HD1 0.01 -0.01 0.04 -0.04 7.22 7.22 2k4pA8 TRP 32 HE1 0.00 0.11 -0.00 -0.04 10.20 10.27 2k4pA8 TRP 32 HE3 0.01 0.02 -0.13 -0.04 7.59 7.46 2k4pA8 TRP 32 HZ2 -0.01 0.10 -0.64 -0.04 7.44 6.84 2k4pA8 TRP 32 HZ3 -0.02 -0.01 -0.11 -0.04 7.13 6.95 2k4pA8 TRP 32 HH2 -0.04 0.04 -0.16 -0.04 7.19 6.98 2k4pA8 LEU 33 H 0.24 0.41 -0.26 -0.55 8.37 8.21 2k4pA8 LEU 33 HA -0.34 0.12 0.38 -0.75 4.35 3.76 2k4pA8 LEU 33 HB2 0.10 0.23 0.12 -0.04 1.64 2.05 2k4pA8 LEU 33 HB3 0.01 -0.33 -0.43 -0.04 1.64 0.84 2k4pA8 LEU 33 HG 0.47 -0.00 -0.01 -0.04 1.64 2.05 2k4pA8 LEU 33 HD13 0.20 0.01 0.06 -0.04 0.93 1.16 2k4pA8 LEU 33 HD23 0.08 -0.01 -0.06 -0.04 0.89 0.86 2k4pA8 ARG 34 H -0.01 0.28 -0.76 -0.55 8.46 7.41 2k4pA8 ARG 34 HA -0.04 -0.04 0.53 -0.75 4.34 4.04 2k4pA8 ARG 34 HB2 0.01 0.12 0.14 -0.04 1.90 2.13 2k4pA8 ARG 34 HB3 -0.02 0.06 -0.03 -0.04 1.80 1.77 2k4pA8 ARG 34 HG2 0.01 0.01 -0.01 -0.04 1.67 1.64 2k4pA8 ARG 34 HG3 -0.01 -0.01 0.03 -0.04 1.67 1.65 2k4pA8 ARG 34 HD2 0.01 -0.11 -0.07 -0.04 3.22 3.01 2k4pA8 ARG 34 HD3 0.03 0.17 -0.06 -0.04 3.22 3.31 2k4pA8 ALA 35 H -0.16 0.36 -0.29 -0.55 8.40 7.76 2k4pA8 ALA 35 HA -0.09 0.05 0.36 -0.75 4.34 3.91 2k4pA8 ALA 35 HB3 -0.20 0.03 0.09 -0.04 1.41 1.28 2k4pA8 ILE 36 H -0.19 -0.06 -0.67 -0.55 8.25 6.77 2k4pA8 ILE 36 HA -0.10 0.24 0.87 -0.75 4.18 4.43 2k4pA8 ILE 36 HB -0.12 -0.01 -0.11 -0.04 1.89 1.61 2k4pA8 ILE 36 HG12 -0.44 0.05 -0.09 -0.04 1.49 0.96 2k4pA8 ILE 36 HG13 -0.25 -0.02 0.04 -0.04 1.21 0.94 2k4pA8 ILE 36 HG23 -0.17 0.03 -0.17 -0.04 0.93 0.58 2k4pA8 ILE 36 HD13 -0.24 -0.01 -0.18 -0.04 0.88 0.41 2k4pA8 GLY 37 H -0.11 0.25 0.13 -0.55 8.43 8.15 2k4pA8 GLY 37 HA2 -0.04 -0.04 0.38 -0.51 4.01 3.80 2k4pA8 GLY 37 HA3 -0.03 0.23 0.89 -0.51 4.01 4.60 2k4pA8 LEU 38 H -0.07 0.69 0.26 -0.55 8.37 8.70 2k4pA8 LEU 38 HA -0.03 0.22 0.87 -0.75 4.35 4.65 2k4pA8 LEU 38 HB2 -0.10 0.04 0.04 -0.04 1.64 1.58 2k4pA8 LEU 38 HB3 -0.02 -0.04 0.19 -0.04 1.64 1.73 2k4pA8 LEU 38 HG -0.05 0.08 -0.32 -0.04 1.64 1.30 2k4pA8 LEU 38 HD13 -0.07 0.00 0.00 -0.04 0.93 0.82 2k4pA8 LEU 38 HD23 -0.17 0.00 0.03 -0.04 0.89 0.72 2k4pA8 GLU 39 H -0.01 0.22 -0.09 -0.55 8.60 8.18 2k4pA8 GLU 39 HA 0.06 0.15 0.49 -0.75 4.29 4.24 2k4pA8 GLU 39 HB2 0.03 0.05 -0.00 -0.04 2.09 2.12 2k4pA8 GLU 39 HB3 0.01 0.03 0.01 -0.04 1.99 1.99 2k4pA8 GLU 39 HG2 0.04 -0.03 0.13 -0.04 2.34 2.44 2k4pA8 GLU 39 HG3 0.03 0.02 -0.02 -0.04 2.34 2.33 2k4pA8 ARG 40 H -0.01 0.11 -0.38 -0.55 8.46 7.63 2k4pA8 ARG 40 HA -0.05 0.10 0.37 -0.75 4.34 4.00 2k4pA8 ARG 40 HB2 -0.15 0.04 -0.07 -0.04 1.90 1.68 2k4pA8 ARG 40 HB3 -0.14 0.06 0.05 -0.04 1.80 1.72 2k4pA8 ARG 40 HG2 -0.04 -0.01 -0.02 -0.04 1.67 1.55 2k4pA8 ARG 40 HG3 -0.04 -0.00 -0.03 -0.04 1.67 1.56 2k4pA8 ARG 40 HD2 -0.05 0.02 -0.01 -0.04 3.22 3.13 2k4pA8 ARG 40 HD3 -0.05 0.01 -0.00 -0.04 3.22 3.13 2k4pA8 TYR 41 H 0.08 0.29 -0.55 -0.55 8.29 7.57 2k4pA8 TYR 41 HA -0.01 0.20 0.68 -0.75 4.56 4.69 2k4pA8 TYR 41 HB2 -0.08 0.10 0.04 -0.04 3.06 3.09 2k4pA8 TYR 41 HB3 -0.01 -0.00 0.02 -0.04 2.98 2.94 2k4pA8 TYR 41 HD2 -0.16 0.03 -0.07 -0.04 7.15 6.90 2k4pA8 TYR 41 HE2 -0.17 0.04 -0.24 -0.04 6.85 6.44 2k4pA8 GLU 42 H 0.09 0.36 -0.42 -0.55 8.60 8.08 2k4pA8 GLU 42 HA 0.15 0.07 0.35 -0.75 4.29 4.11 2k4pA8 GLU 42 HB2 0.10 0.00 0.25 -0.04 2.09 2.39 2k4pA8 GLU 42 HB3 0.07 -0.05 0.20 -0.04 1.99 2.17 2k4pA8 GLU 42 HG2 0.12 -0.07 -0.11 -0.04 2.34 2.24 2k4pA8 GLU 42 HG3 0.11 0.05 -0.08 -0.04 2.34 2.38 2k4pA8 GLU 43 H 0.06 0.25 -0.07 -0.55 8.60 8.29 2k4pA8 GLU 43 HA 0.09 0.02 0.34 -0.75 4.29 3.98 2k4pA8 GLU 43 HB2 0.02 0.02 0.10 -0.04 2.09 2.18 2k4pA8 GLU 43 HB3 0.01 0.09 -0.09 -0.04 1.99 1.96 2k4pA8 GLU 43 HG2 0.01 -0.00 0.06 -0.04 2.34 2.37 2k4pA8 GLU 43 HG3 0.03 0.01 0.05 -0.04 2.34 2.39 2k4pA8 GLY 44 H 0.11 0.06 -0.91 -0.55 8.43 7.14 2k4pA8 GLY 44 HA2 0.13 0.05 0.43 -0.51 4.01 4.12 2k4pA8 GLY 44 HA3 0.21 0.12 0.33 -0.51 4.01 4.16 2k4pA8 LEU 45 H 0.20 0.57 -0.02 -0.55 8.37 8.57 2k4pA8 LEU 45 HA 0.42 0.19 0.78 -0.75 4.35 4.99 2k4pA8 LEU 45 HB2 0.24 0.04 -0.03 -0.04 1.64 1.85 2k4pA8 LEU 45 HB3 0.34 -0.06 0.02 -0.04 1.64 1.90 2k4pA8 LEU 45 HG 0.15 0.02 -0.14 -0.04 1.64 1.63 2k4pA8 LEU 45 HD13 0.14 -0.01 -0.10 -0.04 0.93 0.91 2k4pA8 LEU 45 HD23 -0.18 -0.01 -0.05 -0.04 0.89 0.61 2k4pA8 VAL 46 H 0.18 0.68 0.03 -0.55 8.24 8.59 2k4pA8 VAL 46 HA 0.13 -0.18 0.48 -0.75 4.13 3.80 2k4pA8 VAL 46 HB 0.12 0.04 0.00 -0.04 2.12 2.24 2k4pA8 VAL 46 HG13 0.08 -0.02 -0.06 -0.04 0.97 0.93 2k4pA8 VAL 46 HG23 0.12 0.01 -0.19 -0.04 0.95 0.84 2k4pA8 HIS 47 H 0.20 0.45 -0.31 -0.55 8.41 8.21 2k4pA8 HIS 47 HA 0.01 0.10 0.60 -0.75 4.63 4.59 2k4pA8 HIS 47 HB2 0.04 0.04 0.12 -0.04 3.26 3.41 2k4pA8 HIS 47 HB3 0.04 0.10 0.04 -0.04 3.20 3.34 2k4pA8 HIS 47 HD2 0.02 0.03 0.05 -0.04 6.97 7.02 2k4pA8 HIS 47 HE1 0.00 -0.04 0.02 -0.04 7.75 7.68 2k4pA8 ASN 48 H 0.06 -0.04 -0.81 -0.55 8.53 7.20 2k4pA8 ASN 48 HA -0.08 0.23 0.89 -0.75 4.76 5.04 2k4pA8 ASN 48 HB2 0.15 0.18 -0.04 -0.04 2.88 3.12 2k4pA8 ASN 48 HB3 0.14 -0.03 -0.02 -0.04 2.79 2.83 2k4pA8 ASN 48 HD21 0.32 -0.04 -0.19 -0.04 7.03 7.08 2k4pA8 ASN 48 HD22 0.13 -0.06 -0.09 -0.04 7.74 7.67 2k4pA8 GLY 49 H -0.12 0.00 0.05 -0.55 8.43 7.81 2k4pA8 GLY 49 HA2 -0.26 -0.00 0.27 -0.51 4.01 3.51 2k4pA8 GLY 49 HA3 -0.51 0.26 0.93 -0.51 4.01 4.18 2k4pA8 TRP 50 H 0.02 0.30 0.31 -0.55 7.97 8.05 2k4pA8 TRP 50 HA -0.01 0.21 0.84 -0.75 4.62 4.91 2k4pA8 TRP 50 HB2 0.03 0.02 -0.13 -0.04 3.23 3.11 2k4pA8 TRP 50 HB3 0.02 -0.03 0.03 -0.04 3.23 3.20 2k4pA8 TRP 50 HD1 0.03 0.01 0.02 -0.04 7.22 7.24 2k4pA8 TRP 50 HE1 0.01 0.08 -0.13 -0.04 10.20 10.12 2k4pA8 TRP 50 HE3 0.02 -0.09 -0.09 -0.04 7.59 7.39 2k4pA8 TRP 50 HZ2 -0.00 -0.04 -0.05 -0.04 7.44 7.31 2k4pA8 TRP 50 HZ3 0.05 0.07 -0.18 -0.04 7.13 7.04 2k4pA8 TRP 50 HH2 0.01 -0.02 -0.05 -0.04 7.19 7.08 2k4pA8 ASP 51 H 0.06 0.13 0.05 -0.55 8.40 8.09 2k4pA8 ASP 51 HA 0.10 0.08 0.23 -0.75 4.63 4.29 2k4pA8 ASP 51 HB2 0.05 -0.12 0.10 -0.04 2.71 2.69 2k4pA8 ASP 51 HB3 0.05 0.14 0.19 -0.04 2.70 3.04 2k4pA8 ASP 52 H 0.09 0.11 -0.65 -0.55 8.40 7.39 2k4pA8 ASP 52 HA 0.05 0.07 0.60 -0.75 4.63 4.60 2k4pA8 ASP 52 HB2 0.21 0.11 0.08 -0.04 2.71 3.07 2k4pA8 ASP 52 HB3 0.25 -0.15 0.08 -0.04 2.70 2.83 2k4pA8 LEU 53 H -0.04 0.23 0.25 -0.55 8.37 8.27 2k4pA8 LEU 53 HA -0.27 0.13 0.30 -0.75 4.35 3.75 2k4pA8 LEU 53 HB2 -0.14 -0.06 0.19 -0.04 1.64 1.59 2k4pA8 LEU 53 HB3 -0.33 0.15 -0.00 -0.04 1.64 1.41 2k4pA8 LEU 53 HG -0.15 -0.08 0.16 -0.04 1.64 1.52 2k4pA8 LEU 53 HD13 -0.11 -0.01 0.09 -0.04 0.93 0.85 2k4pA8 LEU 53 HD23 -0.99 0.04 0.02 -0.04 0.89 -0.08 2k4pA8 GLU 54 H -0.05 -0.03 -0.43 -0.55 8.60 7.55 2k4pA8 GLU 54 HA -0.13 0.19 0.42 -0.75 4.29 4.02 2k4pA8 GLU 54 HB2 -0.09 -0.11 0.05 -0.04 2.09 1.90 2k4pA8 GLU 54 HB3 -0.23 0.08 -0.06 -0.04 1.99 1.74 2k4pA8 GLU 54 HG2 -0.11 0.07 0.01 -0.04 2.34 2.27 2k4pA8 GLU 54 HG3 -0.10 0.02 -0.01 -0.04 2.34 2.22 2k4pA8 PHE 55 H 0.13 0.10 -0.17 -0.55 8.34 7.86 2k4pA8 PHE 55 HA 0.05 0.13 0.53 -0.75 4.62 4.58 2k4pA8 PHE 55 HB2 0.05 -0.04 0.15 -0.04 3.15 3.27 2k4pA8 PHE 55 HB3 0.14 0.06 -0.02 -0.04 3.06 3.20 2k4pA8 PHE 55 HD2 0.02 -0.04 0.03 -0.04 7.28 7.24 2k4pA8 PHE 55 HE2 -0.02 0.00 -0.01 -0.04 7.38 7.32 2k4pA8 PHE 55 HZ -0.02 0.01 -0.01 -0.04 7.32 7.25 2k4pA8 LEU 56 H 0.19 0.65 -0.04 -0.55 8.37 8.63 2k4pA8 LEU 56 HA 0.20 0.00 0.36 -0.75 4.35 4.16 2k4pA8 LEU 56 HB2 0.14 0.14 0.01 -0.04 1.64 1.89 2k4pA8 LEU 56 HB3 -0.22 0.06 -0.02 -0.04 1.64 1.42 2k4pA8 LEU 56 HG -0.23 -0.05 0.06 -0.04 1.64 1.38 2k4pA8 LEU 56 HD13 0.03 0.02 -0.07 -0.04 0.93 0.87 2k4pA8 LEU 56 HD23 -0.33 -0.00 -0.19 -0.04 0.89 0.32 2k4pA8 SER 57 H -0.04 0.20 -0.86 -0.55 8.46 7.22 2k4pA8 SER 57 HA -0.06 0.03 0.36 -0.75 4.49 4.06 2k4pA8 SER 57 HB2 -0.09 0.16 0.10 -0.04 3.95 4.07 2k4pA8 SER 57 HB3 -0.04 -0.03 -0.03 -0.04 3.93 3.79 2k4pA8 ASP 58 H 0.08 0.47 -0.52 -0.55 8.40 7.87 2k4pA8 ASP 58 HA 0.03 0.17 0.83 -0.75 4.63 4.91 2k4pA8 ASP 58 HB2 0.07 -0.01 0.00 -0.04 2.71 2.73 2k4pA8 ASP 58 HB3 0.19 0.01 0.01 -0.04 2.70 2.88 2k4pA8 ILE 59 H -0.03 0.24 -0.27 -0.55 8.25 7.64 2k4pA8 ILE 59 HA -0.16 -0.08 0.35 -0.75 4.18 3.54 2k4pA8 ILE 59 HB -0.76 -0.03 0.15 -0.04 1.89 1.22 2k4pA8 ILE 59 HG12 -0.55 0.11 -0.08 -0.04 1.49 0.93 2k4pA8 ILE 59 HG13 -1.83 -0.06 -0.01 -0.04 1.21 -0.73 2k4pA8 ILE 59 HG23 -0.23 -0.01 -0.06 -0.04 0.93 0.59 2k4pA8 ILE 59 HD13 -1.16 -0.01 -0.19 -0.04 0.88 -0.52 2k4pA8 THR 60 H -0.08 -0.01 0.17 -0.55 8.28 7.80 2k4pA8 THR 60 HA -0.03 0.31 0.69 -0.75 4.39 4.60 2k4pA8 THR 60 HB 0.00 -0.14 0.25 -0.04 4.32 4.39 2k4pA8 THR 60 HG23 0.05 0.07 0.05 -0.04 1.22 1.34 2k4pA8 GLU 61 H -0.02 0.18 0.18 -0.55 8.60 8.40 2k4pA8 GLU 61 HA -0.06 0.21 0.55 -0.75 4.29 4.24 2k4pA8 GLU 61 HB2 -0.02 -0.01 0.17 -0.04 2.09 2.20 2k4pA8 GLU 61 HB3 -0.02 0.03 -0.03 -0.04 1.99 1.93 2k4pA8 GLU 61 HG2 -0.03 0.02 0.04 -0.04 2.34 2.33 2k4pA8 GLU 61 HG3 -0.02 0.05 0.01 -0.04 2.34 2.34 2k4pA8 GLU 62 H -0.01 0.07 0.02 -0.55 8.60 8.14 2k4pA8 GLU 62 HA -0.00 0.18 0.55 -0.75 4.29 4.27 2k4pA8 GLU 62 HB2 0.01 -0.00 0.11 -0.04 2.09 2.17 2k4pA8 GLU 62 HB3 0.03 0.04 -0.03 -0.04 1.99 1.99 2k4pA8 GLU 62 HG2 0.03 0.00 0.03 -0.04 2.34 2.36 2k4pA8 GLU 62 HG3 0.01 0.03 0.04 -0.04 2.34 2.38 2k4pA8 ASP 63 H -0.01 0.00 -0.33 -0.55 8.40 7.52 2k4pA8 ASP 63 HA 0.15 0.11 0.34 -0.75 4.63 4.47 2k4pA8 ASP 63 HB2 -0.12 -0.05 0.07 -0.04 2.71 2.57 2k4pA8 ASP 63 HB3 -0.23 0.10 -0.07 -0.04 2.70 2.46 2k4pA8 LEU 64 H -0.11 0.21 -0.61 -0.55 8.37 7.31 2k4pA8 LEU 64 HA -0.21 0.05 0.34 -0.75 4.35 3.77 2k4pA8 LEU 64 HB2 -0.10 0.18 0.07 -0.04 1.64 1.75 2k4pA8 LEU 64 HB3 -0.16 -0.08 0.05 -0.04 1.64 1.41 2k4pA8 LEU 64 HG -0.17 0.13 0.07 -0.04 1.64 1.63 2k4pA8 LEU 64 HD13 -0.08 0.04 0.14 -0.04 0.93 0.99 2k4pA8 LEU 64 HD23 -0.19 -0.01 -0.03 -0.04 0.89 0.62 2k4pA8 GLU 65 H -0.02 0.25 -0.35 -0.55 8.60 7.93 2k4pA8 GLU 65 HA -0.00 0.06 0.07 -0.75 4.29 3.67 2k4pA8 GLU 65 HB2 0.00 0.02 0.07 -0.04 2.09 2.14 2k4pA8 GLU 65 HB3 0.02 0.18 0.12 -0.04 1.99 2.27 2k4pA8 GLU 65 HG2 0.04 0.01 -0.19 -0.04 2.34 2.15 2k4pA8 GLU 65 HG3 0.04 -0.05 -0.12 -0.04 2.34 2.17 2k4pA8 GLU 66 H 0.08 0.28 -0.30 -0.55 8.60 8.12 2k4pA8 GLU 66 HA 0.09 0.04 0.33 -0.75 4.29 4.00 2k4pA8 GLU 66 HB2 0.21 0.13 0.13 -0.04 2.09 2.53 2k4pA8 GLU 66 HB3 0.19 0.02 -0.02 -0.04 1.99 2.15 2k4pA8 GLU 66 HG2 0.09 -0.03 0.00 -0.04 2.34 2.36 2k4pA8 GLU 66 HG3 0.12 -0.03 0.01 -0.04 2.34 2.39 2k4pA8 ALA 67 H 0.11 0.20 -0.75 -0.55 8.40 7.42 2k4pA8 ALA 67 HA 0.19 0.26 0.73 -0.75 4.34 4.78 2k4pA8 ALA 67 HB3 0.22 -0.03 -0.20 -0.04 1.41 1.36 2k4pA8 GLY 68 H 0.09 0.47 -0.39 -0.55 8.43 8.05 2k4pA8 GLY 68 HA2 0.13 0.03 0.28 -0.51 4.01 3.95 2k4pA8 GLY 68 HA3 0.25 0.16 0.84 -0.51 4.01 4.74 2k4pA8 VAL 69 H -0.04 0.40 -0.11 -0.55 8.24 7.94 2k4pA8 VAL 69 HA -0.57 0.00 0.45 -0.75 4.13 3.26 2k4pA8 VAL 69 HB -0.20 -0.09 -0.06 -0.04 2.12 1.74 2k4pA8 VAL 69 HG13 -0.34 -0.04 -0.17 -0.04 0.97 0.39 2k4pA8 VAL 69 HG23 -0.41 0.02 -0.05 -0.04 0.95 0.48 2k4pA8 GLN 70 H 0.04 0.40 0.18 -0.55 8.47 8.55 2k4pA8 GLN 70 HA -0.01 0.19 0.82 -0.75 4.36 4.61 2k4pA8 GLN 70 HB2 0.05 0.01 0.14 -0.04 2.15 2.31 2k4pA8 GLN 70 HB3 0.02 -0.02 0.13 -0.04 2.02 2.11 2k4pA8 GLN 70 HG2 0.03 -0.02 -0.25 -0.04 2.40 2.12 2k4pA8 GLN 70 HG3 0.06 0.18 -0.32 -0.04 2.39 2.27 2k4pA8 GLN 70 HE21 0.08 0.08 0.01 -0.04 6.97 7.10 2k4pA8 GLN 70 HE22 0.05 -0.03 -0.01 -0.04 7.69 7.67 2k4pA8 ASP 71 H -0.02 0.14 -0.28 -0.55 8.40 7.70 2k4pA8 ASP 71 HA -0.04 0.33 0.96 -0.75 4.63 5.12 2k4pA8 ASP 71 HB2 0.08 0.00 0.02 -0.04 2.71 2.77 2k4pA8 ASP 71 HB3 -0.38 -0.24 -0.02 -0.04 2.70 2.03 2k4pA8 PRO 72 HA -0.04 0.16 0.46 -0.51 4.44 4.51 2k4pA8 PRO 72 HB2 -0.05 0.08 0.00 -0.04 2.28 2.28 2k4pA8 PRO 72 HB3 -0.04 0.10 0.10 -0.04 2.02 2.14 2k4pA8 PRO 72 HG2 -0.08 -0.06 0.17 -0.04 2.03 2.01 2k4pA8 PRO 72 HG3 -0.05 0.14 0.11 -0.04 2.03 2.19 2k4pA8 PRO 72 HD2 -0.11 0.10 0.26 -0.04 3.68 3.89 2k4pA8 PRO 72 HD3 -0.05 0.27 0.21 -0.04 3.65 4.04 2k4pA8 ALA 73 H -0.13 0.21 0.04 -0.55 8.40 7.97 2k4pA8 ALA 73 HA -0.04 0.15 0.42 -0.75 4.34 4.11 2k4pA8 ALA 73 HB3 -0.10 0.04 0.04 -0.04 1.41 1.35 2k4pA8 HIS 74 H -0.13 -0.01 -0.60 -0.55 8.41 7.13 2k4pA8 HIS 74 HA -0.06 0.18 0.57 -0.75 4.63 4.58 2k4pA8 HIS 74 HB2 -0.12 -0.04 -0.01 -0.04 3.26 3.05 2k4pA8 HIS 74 HB3 -0.22 0.05 -0.03 -0.04 3.20 2.95 2k4pA8 HIS 74 HD2 0.01 0.08 -0.22 -0.04 6.97 6.80 2k4pA8 HIS 74 HE1 0.19 0.05 -0.03 -0.04 7.75 7.91 2k4pA8 LYS 75 H -0.01 0.36 -0.17 -0.55 8.42 8.05 2k4pA8 LYS 75 HA -0.06 0.08 0.51 -0.75 4.32 4.10 2k4pA8 LYS 75 HB2 -0.03 0.13 0.24 -0.04 1.87 2.16 2k4pA8 LYS 75 HB3 -0.03 -0.03 -0.00 -0.04 1.79 1.68 2k4pA8 LYS 75 HG2 -0.07 -0.04 0.06 -0.04 1.46 1.37 2k4pA8 LYS 75 HG3 -0.05 0.02 -0.02 -0.04 1.46 1.37 2k4pA8 LYS 75 HD2 -0.04 -0.10 0.06 -0.04 1.69 1.57 2k4pA8 LYS 75 HD3 -0.04 0.13 0.08 -0.04 1.68 1.81 2k4pA8 LYS 75 HE2 -0.02 -0.00 -0.09 -0.04 2.99 2.84 2k4pA8 LYS 75 HE3 -0.03 -0.01 -0.09 -0.04 2.99 2.82 2k4pA8 ARG 76 H -0.02 0.45 -0.17 -0.55 8.46 8.17 2k4pA8 ARG 76 HA -0.02 0.09 0.49 -0.75 4.34 4.14 2k4pA8 ARG 76 HB2 -0.02 0.01 0.08 -0.04 1.90 1.93 2k4pA8 ARG 76 HB3 -0.02 0.04 0.03 -0.04 1.80 1.81 2k4pA8 ARG 76 HG2 -0.02 0.02 -0.08 -0.04 1.67 1.55 2k4pA8 ARG 76 HG3 -0.02 -0.02 0.10 -0.04 1.67 1.69 2k4pA8 ARG 76 HD2 -0.01 0.00 -0.01 -0.04 3.22 3.16 2k4pA8 ARG 76 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.15 2k4pA8 LEU 77 H -0.01 0.08 -0.72 -0.55 8.37 7.17 2k4pA8 LEU 77 HA -0.04 0.12 0.47 -0.75 4.35 4.14 2k4pA8 LEU 77 HB2 0.02 0.19 0.22 -0.04 1.64 2.02 2k4pA8 LEU 77 HB3 -0.05 -0.04 -0.03 -0.04 1.64 1.47 2k4pA8 LEU 77 HG -0.01 -0.01 -0.07 -0.04 1.64 1.51 2k4pA8 LEU 77 HD13 -0.08 -0.00 -0.03 -0.04 0.93 0.78 2k4pA8 LEU 77 HD23 0.00 -0.03 -0.00 -0.04 0.89 0.82 2k4pA8 LEU 78 H -0.04 0.42 -0.08 -0.55 8.37 8.12 2k4pA8 LEU 78 HA -0.06 0.01 0.32 -0.75 4.35 3.88 2k4pA8 LEU 78 HB2 -0.04 0.12 0.15 -0.04 1.64 1.82 2k4pA8 LEU 78 HB3 -0.02 0.09 -0.02 -0.04 1.64 1.64 2k4pA8 LEU 78 HG 0.20 -0.05 -0.01 -0.04 1.64 1.74 2k4pA8 LEU 78 HD13 -0.02 0.00 -0.02 -0.04 0.93 0.85 2k4pA8 LEU 78 HD23 0.03 0.02 -0.12 -0.04 0.89 0.77 2k4pA8 LEU 79 H -0.02 0.31 -0.32 -0.55 8.37 7.80 2k4pA8 LEU 79 HA 0.02 0.08 0.29 -0.75 4.35 3.99 2k4pA8 LEU 79 HB2 -0.01 0.07 0.02 -0.04 1.64 1.67 2k4pA8 LEU 79 HB3 -0.00 -0.01 -0.03 -0.04 1.64 1.56 2k4pA8 LEU 79 HG -0.02 0.00 0.00 -0.04 1.64 1.58 2k4pA8 LEU 79 HD13 -0.02 -0.02 -0.00 -0.04 0.93 0.84 2k4pA8 LEU 79 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 2k4pA8 ASP 80 H -0.02 0.27 -0.68 -0.55 8.40 7.42 2k4pA8 ASP 80 HA -0.00 0.06 0.58 -0.75 4.63 4.52 2k4pA8 ASP 80 HB2 -0.03 0.17 0.15 -0.04 2.71 2.97 2k4pA8 ASP 80 HB3 -0.05 0.03 0.02 -0.04 2.70 2.66 2k4pA8 THR 81 H -0.06 0.51 -0.01 -0.55 8.28 8.17 2k4pA8 THR 81 HA -0.16 0.02 0.41 -0.75 4.39 3.91 2k4pA8 THR 81 HB -0.57 0.04 -0.05 -0.04 4.32 3.70 2k4pA8 THR 81 HG23 -1.10 -0.03 -0.04 -0.04 1.22 0.00 2k4pA8 LEU 82 H 0.15 0.51 -0.35 -0.55 8.37 8.13 2k4pA8 LEU 82 HA 0.48 0.03 0.29 -0.75 4.35 4.40 2k4pA8 LEU 82 HB2 0.10 0.11 0.09 -0.04 1.64 1.90 2k4pA8 LEU 82 HB3 0.10 0.05 -0.03 -0.04 1.64 1.71 2k4pA8 LEU 82 HG 0.18 0.11 -0.15 -0.04 1.64 1.74 2k4pA8 LEU 82 HD13 0.02 0.02 -0.09 -0.04 0.93 0.84 2k4pA8 LEU 82 HD23 0.18 0.04 -0.11 -0.04 0.89 0.95 2k4pA8 GLN 83 H 0.08 0.29 -0.14 -0.55 8.47 8.16 2k4pA8 GLN 83 HA 0.06 0.04 0.38 -0.75 4.36 4.08 2k4pA8 GLN 83 HB2 0.03 0.07 0.03 -0.04 2.15 2.24 2k4pA8 GLN 83 HB3 0.03 -0.04 0.08 -0.04 2.02 2.05 2k4pA8 GLN 83 HG2 0.04 -0.02 0.03 -0.04 2.40 2.41 2k4pA8 GLN 83 HG3 0.03 0.20 0.14 -0.04 2.39 2.72 2k4pA8 GLN 83 HE21 0.01 0.07 0.03 -0.04 6.97 7.04 2k4pA8 GLN 83 HE22 0.01 -0.06 0.01 -0.04 7.69 7.61 2k4pA8 LEU 84 H 0.08 0.20 -0.66 -0.55 8.37 7.45 2k4pA8 LEU 84 HA 0.03 0.01 0.39 -0.75 4.35 4.02 2k4pA8 LEU 84 HB2 -0.02 0.18 0.14 -0.04 1.64 1.89 2k4pA8 LEU 84 HB3 0.00 0.07 0.17 -0.04 1.64 1.84 2k4pA8 LEU 84 HG -0.00 -0.03 -0.12 -0.04 1.64 1.45 2k4pA8 LEU 84 HD13 -0.02 -0.01 -0.00 -0.04 0.93 0.85 2k4pA8 LEU 84 HD23 -0.13 -0.01 -0.04 -0.04 0.89 0.67 2k4pA8 SER 85 H 0.27 0.51 -0.09 -0.55 8.46 8.60 2k4pA8 SER 85 HA 0.14 0.14 0.77 -0.75 4.49 4.79 2k4pA8 SER 85 HB2 0.35 -0.01 0.08 -0.04 3.95 4.32 2k4pA8 SER 85 HB3 0.60 -0.01 0.18 -0.04 3.93 4.66 2k4pA8 LYS 86 H 0.10 0.33 -0.81 -0.55 8.42 7.48 2k4pA8 LYS 86 HA 0.05 0.11 0.23 -0.75 4.32 3.96 2k4pA8 LYS 86 HB2 0.03 -0.07 0.04 -0.04 1.87 1.83 2k4pA8 LYS 86 HB3 0.06 0.07 0.09 -0.04 1.79 1.97 2k4pA8 LYS 86 HG2 0.03 0.06 0.07 -0.04 1.46 1.58 2k4pA8 LYS 86 HG3 0.04 -0.01 -0.01 -0.04 1.46 1.44 2k4pA8 LYS 86 HD2 0.02 -0.04 -0.00 -0.04 1.69 1.62 2k4pA8 LYS 86 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 2k4pA8 LYS 86 HE2 0.01 -0.03 0.02 -0.04 2.99 2.94 2k4pA8 LYS 86 HE3 0.02 0.05 0.03 -0.04 2.99 3.05