============================================================================= 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 9.015 16.715 -10.017 -99.200 -91.000 TRP6 11 1.020 8.112 17.255 -12.128 -99.200 -91.000 TYR 20 0.840 -0.733 24.011 -17.066 -99.200 -91.000 HIS 26 0.900 -8.874 12.666 -16.796 -99.200 -91.000 TRP 29 1.040 2.019 13.222 -19.632 -99.200 -91.000 TRP6 29 1.020 3.809 12.076 -20.657 -99.200 -91.000 PHE 34 1.000 6.144 5.130 -18.833 -99.200 -91.000 HIS 53 0.900 1.950 27.888 -17.884 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k4pA2 SER 22 H 0.02 0.19 0.12 -0.55 8.46 8.25 2k4pA2 SER 22 HA 0.06 -0.07 0.11 -0.75 4.49 3.84 2k4pA2 SER 22 HB2 0.10 -0.06 0.02 -0.04 3.95 3.97 2k4pA2 SER 22 HB3 0.06 0.15 -0.04 -0.04 3.93 4.06 2k4pA2 GLY 23 H 0.06 0.13 -0.06 -0.55 8.43 8.02 2k4pA2 GLY 23 HA2 0.02 0.16 0.56 -0.51 4.01 4.25 2k4pA2 GLY 23 HA3 0.03 -0.03 0.34 -0.51 4.01 3.83 2k4pA2 LEU 24 H 0.03 0.16 0.10 -0.55 8.37 8.11 2k4pA2 LEU 24 HA 0.03 0.06 0.42 -0.75 4.35 4.10 2k4pA2 LEU 24 HB2 0.07 0.04 -0.34 -0.04 1.64 1.37 2k4pA2 LEU 24 HB3 0.06 -0.14 0.22 -0.04 1.64 1.74 2k4pA2 LEU 24 HG 0.06 0.01 -0.02 -0.04 1.64 1.65 2k4pA2 LEU 24 HD13 0.03 0.03 0.02 -0.04 0.93 0.97 2k4pA2 LEU 24 HD23 0.04 -0.00 -0.00 -0.04 0.89 0.89 2k4pA2 GLY 25 H 0.02 0.09 0.07 -0.55 8.43 8.06 2k4pA2 GLY 25 HA2 0.02 0.08 0.41 -0.51 4.01 4.01 2k4pA2 GLY 25 HA3 0.02 0.08 0.30 -0.51 4.01 3.90 2k4pA2 GLU 26 H 0.02 0.15 0.15 -0.55 8.60 8.37 2k4pA2 GLU 26 HA 0.02 0.03 0.34 -0.75 4.29 3.93 2k4pA2 GLU 26 HB2 0.02 0.20 -0.04 -0.04 2.09 2.22 2k4pA2 GLU 26 HB3 0.02 0.02 0.21 -0.04 1.99 2.19 2k4pA2 GLU 26 HG2 0.01 -0.10 -0.21 -0.04 2.34 2.01 2k4pA2 GLU 26 HG3 0.01 0.04 -0.04 -0.04 2.34 2.32 2k4pA2 ALA 27 H 0.03 0.05 -0.36 -0.55 8.40 7.57 2k4pA2 ALA 27 HA 0.04 0.10 0.57 -0.75 4.34 4.31 2k4pA2 ALA 27 HB3 0.05 -0.01 -0.05 -0.04 1.41 1.36 2k4pA2 GLY 28 H 0.05 0.65 0.24 -0.55 8.43 8.83 2k4pA2 GLY 28 HA2 0.06 0.26 0.45 -0.51 4.01 4.28 2k4pA2 GLY 28 HA3 0.03 -0.01 0.48 -0.51 4.01 4.00 2k4pA2 MET 29 H 0.03 0.20 0.36 -0.55 8.47 8.52 2k4pA2 MET 29 HA 0.09 0.08 0.39 -0.75 4.52 4.33 2k4pA2 MET 29 HB2 -0.01 0.05 0.20 -0.04 2.15 2.34 2k4pA2 MET 29 HB3 0.07 0.02 0.19 -0.04 2.03 2.27 2k4pA2 MET 29 HG2 0.14 -0.05 -0.14 -0.04 2.63 2.53 2k4pA2 MET 29 HG3 0.20 -0.01 0.06 -0.04 2.56 2.76 2k4pA2 MET 29 HE3 0.19 -0.01 -0.11 -0.04 2.10 2.13 2k4pA2 SER 30 H 0.10 0.52 -0.43 -0.55 8.46 8.11 2k4pA2 SER 30 HA 0.11 0.06 0.39 -0.75 4.49 4.30 2k4pA2 SER 30 HB2 0.07 -0.11 0.08 -0.04 3.95 3.95 2k4pA2 SER 30 HB3 0.06 0.04 0.01 -0.04 3.93 4.00 2k4pA2 ALA 31 H 0.09 0.10 -0.15 -0.55 8.40 7.90 2k4pA2 ALA 31 HA 0.06 0.04 0.33 -0.75 4.34 4.01 2k4pA2 ALA 31 HB3 0.07 0.03 0.03 -0.04 1.41 1.50 2k4pA2 TRP 32 H 0.28 0.36 -0.79 -0.55 7.97 7.27 2k4pA2 TRP 32 HA 0.01 0.05 0.38 -0.75 4.62 4.30 2k4pA2 TRP 32 HB2 0.02 0.07 -0.02 -0.04 3.23 3.25 2k4pA2 TRP 32 HB3 0.02 0.14 0.11 -0.04 3.23 3.46 2k4pA2 TRP 32 HD1 0.01 -0.04 0.05 -0.04 7.22 7.19 2k4pA2 TRP 32 HE1 0.00 0.22 0.01 -0.04 10.20 10.38 2k4pA2 TRP 32 HE3 0.02 0.04 -0.09 -0.04 7.59 7.51 2k4pA2 TRP 32 HZ2 -0.02 0.07 -0.41 -0.04 7.44 7.03 2k4pA2 TRP 32 HZ3 -0.02 -0.05 -0.10 -0.04 7.13 6.92 2k4pA2 TRP 32 HH2 -0.05 0.02 -0.14 -0.04 7.19 6.98 2k4pA2 LEU 33 H 0.24 0.60 -0.06 -0.55 8.37 8.61 2k4pA2 LEU 33 HA -0.34 0.14 0.46 -0.75 4.35 3.86 2k4pA2 LEU 33 HB2 0.12 0.17 0.14 -0.04 1.64 2.03 2k4pA2 LEU 33 HB3 0.02 -0.27 -0.35 -0.04 1.64 1.00 2k4pA2 LEU 33 HG 0.35 0.04 -0.08 -0.04 1.64 1.91 2k4pA2 LEU 33 HD13 0.32 0.01 0.03 -0.04 0.93 1.25 2k4pA2 LEU 33 HD23 0.12 -0.05 -0.16 -0.04 0.89 0.77 2k4pA2 ARG 34 H -0.00 0.35 -0.63 -0.55 8.46 7.62 2k4pA2 ARG 34 HA -0.03 -0.05 0.58 -0.75 4.34 4.08 2k4pA2 ARG 34 HB2 0.01 0.11 0.18 -0.04 1.90 2.17 2k4pA2 ARG 34 HB3 -0.01 0.04 -0.00 -0.04 1.80 1.79 2k4pA2 ARG 34 HG2 0.01 0.01 -0.02 -0.04 1.67 1.63 2k4pA2 ARG 34 HG3 -0.00 -0.02 0.05 -0.04 1.67 1.66 2k4pA2 ARG 34 HD2 0.02 -0.10 -0.08 -0.04 3.22 3.02 2k4pA2 ARG 34 HD3 0.03 0.15 -0.09 -0.04 3.22 3.28 2k4pA2 ALA 35 H -0.13 0.39 -0.27 -0.55 8.40 7.84 2k4pA2 ALA 35 HA -0.07 0.07 0.43 -0.75 4.34 4.01 2k4pA2 ALA 35 HB3 -0.15 0.05 0.08 -0.04 1.41 1.35 2k4pA2 ILE 36 H -0.17 0.02 -0.68 -0.55 8.25 6.88 2k4pA2 ILE 36 HA -0.10 0.24 0.81 -0.75 4.18 4.37 2k4pA2 ILE 36 HB -0.13 -0.02 -0.00 -0.04 1.89 1.70 2k4pA2 ILE 36 HG12 -0.47 0.09 -0.08 -0.04 1.49 0.99 2k4pA2 ILE 36 HG13 -0.23 0.08 -0.05 -0.04 1.21 0.96 2k4pA2 ILE 36 HG23 -0.19 0.04 -0.12 -0.04 0.93 0.62 2k4pA2 ILE 36 HD13 -0.24 -0.02 -0.15 -0.04 0.88 0.43 2k4pA2 GLY 37 H -0.08 0.04 -0.19 -0.55 8.43 7.66 2k4pA2 GLY 37 HA2 -0.03 -0.05 0.40 -0.51 4.01 3.82 2k4pA2 GLY 37 HA3 -0.03 0.11 0.45 -0.51 4.01 4.03 2k4pA2 LEU 38 H -0.05 0.66 0.12 -0.55 8.37 8.56 2k4pA2 LEU 38 HA 0.00 0.19 0.78 -0.75 4.35 4.57 2k4pA2 LEU 38 HB2 -0.05 0.12 -0.28 -0.04 1.64 1.39 2k4pA2 LEU 38 HB3 -0.03 -0.02 0.04 -0.04 1.64 1.59 2k4pA2 LEU 38 HG 0.04 -0.06 0.10 -0.04 1.64 1.69 2k4pA2 LEU 38 HD13 0.03 0.03 -0.02 -0.04 0.93 0.92 2k4pA2 LEU 38 HD23 -0.07 0.00 0.03 -0.04 0.89 0.82 2k4pA2 GLU 39 H -0.00 0.22 -0.03 -0.55 8.60 8.24 2k4pA2 GLU 39 HA 0.08 0.12 0.44 -0.75 4.29 4.17 2k4pA2 GLU 39 HB2 0.05 0.02 0.08 -0.04 2.09 2.20 2k4pA2 GLU 39 HB3 0.03 0.03 -0.07 -0.04 1.99 1.93 2k4pA2 GLU 39 HG2 0.01 0.05 -0.06 -0.04 2.34 2.30 2k4pA2 GLU 39 HG3 -0.00 -0.05 -0.16 -0.04 2.34 2.09 2k4pA2 ARG 40 H -0.01 0.12 -0.50 -0.55 8.46 7.51 2k4pA2 ARG 40 HA -0.05 0.08 0.33 -0.75 4.34 3.95 2k4pA2 ARG 40 HB2 -0.19 0.06 -0.08 -0.04 1.90 1.64 2k4pA2 ARG 40 HB3 -0.16 0.05 0.05 -0.04 1.80 1.70 2k4pA2 ARG 40 HG2 -0.05 -0.02 -0.03 -0.04 1.67 1.53 2k4pA2 ARG 40 HG3 -0.05 -0.01 -0.06 -0.04 1.67 1.52 2k4pA2 ARG 40 HD2 -0.08 0.01 -0.01 -0.04 3.22 3.10 2k4pA2 ARG 40 HD3 -0.04 0.02 -0.02 -0.04 3.22 3.13 2k4pA2 TYR 41 H 0.09 0.38 -0.59 -0.55 8.29 7.62 2k4pA2 TYR 41 HA -0.00 0.20 0.68 -0.75 4.56 4.68 2k4pA2 TYR 41 HB2 -0.05 0.18 0.05 -0.04 3.06 3.21 2k4pA2 TYR 41 HB3 0.01 -0.02 -0.01 -0.04 2.98 2.92 2k4pA2 TYR 41 HD2 -0.13 0.04 -0.07 -0.04 7.15 6.95 2k4pA2 TYR 41 HE2 -0.52 0.06 -0.17 -0.04 6.85 6.18 2k4pA2 GLU 42 H 0.10 0.49 -0.31 -0.55 8.60 8.34 2k4pA2 GLU 42 HA 0.16 0.06 0.35 -0.75 4.29 4.11 2k4pA2 GLU 42 HB2 0.11 0.05 0.23 -0.04 2.09 2.44 2k4pA2 GLU 42 HB3 0.07 -0.05 0.17 -0.04 1.99 2.14 2k4pA2 GLU 42 HG2 0.12 -0.06 -0.07 -0.04 2.34 2.30 2k4pA2 GLU 42 HG3 0.12 0.01 -0.08 -0.04 2.34 2.35 2k4pA2 GLU 43 H 0.06 0.26 -0.10 -0.55 8.60 8.27 2k4pA2 GLU 43 HA 0.09 -0.00 0.35 -0.75 4.29 3.97 2k4pA2 GLU 43 HB2 0.02 0.02 0.08 -0.04 2.09 2.17 2k4pA2 GLU 43 HB3 0.02 0.11 -0.09 -0.04 1.99 1.98 2k4pA2 GLU 43 HG2 -0.02 0.05 0.02 -0.04 2.34 2.34 2k4pA2 GLU 43 HG3 0.04 -0.05 0.05 -0.04 2.34 2.34 2k4pA2 GLY 44 H 0.12 0.09 -0.86 -0.55 8.43 7.24 2k4pA2 GLY 44 HA2 0.14 0.05 0.45 -0.51 4.01 4.15 2k4pA2 GLY 44 HA3 0.21 0.16 0.35 -0.51 4.01 4.22 2k4pA2 LEU 45 H 0.20 0.53 -0.01 -0.55 8.37 8.55 2k4pA2 LEU 45 HA 0.43 0.18 0.77 -0.75 4.35 4.98 2k4pA2 LEU 45 HB2 0.25 0.03 -0.02 -0.04 1.64 1.85 2k4pA2 LEU 45 HB3 0.35 -0.05 0.04 -0.04 1.64 1.94 2k4pA2 LEU 45 HG 0.16 0.02 -0.12 -0.04 1.64 1.65 2k4pA2 LEU 45 HD13 0.16 -0.01 -0.13 -0.04 0.93 0.91 2k4pA2 LEU 45 HD23 -0.16 -0.01 -0.05 -0.04 0.89 0.63 2k4pA2 VAL 46 H 0.18 0.68 0.05 -0.55 8.24 8.59 2k4pA2 VAL 46 HA 0.12 -0.15 0.52 -0.75 4.13 3.86 2k4pA2 VAL 46 HB 0.11 0.05 0.04 -0.04 2.12 2.28 2k4pA2 VAL 46 HG13 0.07 -0.01 0.01 -0.04 0.97 1.00 2k4pA2 VAL 46 HG23 0.11 -0.03 -0.13 -0.04 0.95 0.87 2k4pA2 HIS 47 H 0.19 0.45 -0.27 -0.55 8.41 8.23 2k4pA2 HIS 47 HA 0.00 0.10 0.61 -0.75 4.63 4.59 2k4pA2 HIS 47 HB2 0.03 -0.01 0.12 -0.04 3.26 3.36 2k4pA2 HIS 47 HB3 0.04 0.12 0.06 -0.04 3.20 3.37 2k4pA2 HIS 47 HD2 0.01 0.04 0.05 -0.04 6.97 7.03 2k4pA2 HIS 47 HE1 -0.00 -0.03 0.02 -0.04 7.75 7.70 2k4pA2 ASN 48 H 0.05 -0.06 -0.85 -0.55 8.53 7.13 2k4pA2 ASN 48 HA -0.10 0.23 0.89 -0.75 4.76 5.03 2k4pA2 ASN 48 HB2 0.13 0.18 -0.05 -0.04 2.88 3.10 2k4pA2 ASN 48 HB3 0.17 -0.03 0.01 -0.04 2.79 2.90 2k4pA2 ASN 48 HD21 0.56 -0.02 -0.17 -0.04 7.03 7.35 2k4pA2 ASN 48 HD22 0.23 -0.06 -0.12 -0.04 7.74 7.75 2k4pA2 GLY 49 H -0.14 0.00 0.05 -0.55 8.43 7.80 2k4pA2 GLY 49 HA2 -0.29 -0.01 0.29 -0.51 4.01 3.49 2k4pA2 GLY 49 HA3 -0.55 0.26 0.94 -0.51 4.01 4.15 2k4pA2 TRP 50 H -0.00 0.31 0.34 -0.55 7.97 8.07 2k4pA2 TRP 50 HA -0.02 0.21 0.86 -0.75 4.62 4.92 2k4pA2 TRP 50 HB2 0.02 0.01 -0.09 -0.04 3.23 3.13 2k4pA2 TRP 50 HB3 0.00 -0.02 0.06 -0.04 3.23 3.23 2k4pA2 TRP 50 HD1 0.03 -0.01 0.04 -0.04 7.22 7.23 2k4pA2 TRP 50 HE1 0.01 0.07 -0.11 -0.04 10.20 10.12 2k4pA2 TRP 50 HE3 0.03 -0.09 -0.09 -0.04 7.59 7.40 2k4pA2 TRP 50 HZ2 0.01 -0.04 -0.04 -0.04 7.44 7.32 2k4pA2 TRP 50 HZ3 0.10 0.08 -0.17 -0.04 7.13 7.10 2k4pA2 TRP 50 HH2 0.03 -0.03 -0.05 -0.04 7.19 7.11 2k4pA2 ASP 51 H 0.04 0.11 0.09 -0.55 8.40 8.10 2k4pA2 ASP 51 HA 0.09 0.06 0.34 -0.75 4.63 4.36 2k4pA2 ASP 51 HB2 0.04 0.00 0.12 -0.04 2.71 2.82 2k4pA2 ASP 51 HB3 0.04 0.10 0.22 -0.04 2.70 3.02 2k4pA2 ASP 52 H 0.06 0.08 -0.61 -0.55 8.40 7.38 2k4pA2 ASP 52 HA 0.04 0.11 0.65 -0.75 4.63 4.66 2k4pA2 ASP 52 HB2 0.07 0.08 0.05 -0.04 2.71 2.87 2k4pA2 ASP 52 HB3 0.24 -0.19 0.13 -0.04 2.70 2.85 2k4pA2 LEU 53 H -0.03 0.27 0.24 -0.55 8.37 8.30 2k4pA2 LEU 53 HA -0.24 0.13 0.31 -0.75 4.35 3.80 2k4pA2 LEU 53 HB2 -0.13 -0.06 0.18 -0.04 1.64 1.59 2k4pA2 LEU 53 HB3 -0.23 0.10 -0.07 -0.04 1.64 1.40 2k4pA2 LEU 53 HG -0.29 -0.05 0.06 -0.04 1.64 1.32 2k4pA2 LEU 53 HD13 -0.20 0.01 -0.16 -0.04 0.93 0.54 2k4pA2 LEU 53 HD23 -1.31 0.04 -0.01 -0.04 0.89 -0.44 2k4pA2 GLU 54 H -0.02 -0.01 -0.42 -0.55 8.60 7.61 2k4pA2 GLU 54 HA -0.08 0.15 0.40 -0.75 4.29 4.01 2k4pA2 GLU 54 HB2 -0.01 -0.09 0.05 -0.04 2.09 2.00 2k4pA2 GLU 54 HB3 -0.10 0.07 -0.10 -0.04 1.99 1.82 2k4pA2 GLU 54 HG2 -0.07 0.06 0.03 -0.04 2.34 2.31 2k4pA2 GLU 54 HG3 -0.05 -0.01 -0.00 -0.04 2.34 2.23 2k4pA2 PHE 55 H 0.18 0.18 -0.20 -0.55 8.34 7.94 2k4pA2 PHE 55 HA 0.06 0.14 0.58 -0.75 4.62 4.65 2k4pA2 PHE 55 HB2 0.04 -0.07 0.15 -0.04 3.15 3.23 2k4pA2 PHE 55 HB3 0.16 0.07 -0.02 -0.04 3.06 3.23 2k4pA2 PHE 55 HD2 0.04 -0.04 0.01 -0.04 7.28 7.24 2k4pA2 PHE 55 HE2 -0.01 -0.00 -0.01 -0.04 7.38 7.31 2k4pA2 PHE 55 HZ -0.02 0.00 -0.01 -0.04 7.32 7.25 2k4pA2 LEU 56 H 0.21 0.62 0.00 -0.55 8.37 8.65 2k4pA2 LEU 56 HA 0.19 0.00 0.39 -0.75 4.35 4.18 2k4pA2 LEU 56 HB2 0.14 0.12 0.05 -0.04 1.64 1.91 2k4pA2 LEU 56 HB3 -0.21 0.05 0.01 -0.04 1.64 1.45 2k4pA2 LEU 56 HG -0.27 -0.05 0.08 -0.04 1.64 1.36 2k4pA2 LEU 56 HD13 -0.01 0.02 -0.05 -0.04 0.93 0.86 2k4pA2 LEU 56 HD23 -0.44 0.01 -0.18 -0.04 0.89 0.23 2k4pA2 SER 57 H -0.03 0.19 -0.82 -0.55 8.46 7.26 2k4pA2 SER 57 HA -0.06 0.07 0.37 -0.75 4.49 4.11 2k4pA2 SER 57 HB2 -0.04 -0.04 0.09 -0.04 3.95 3.92 2k4pA2 SER 57 HB3 -0.10 0.10 0.10 -0.04 3.93 3.98 2k4pA2 ASP 58 H 0.07 0.43 -0.54 -0.55 8.40 7.81 2k4pA2 ASP 58 HA 0.02 0.18 0.82 -0.75 4.63 4.90 2k4pA2 ASP 58 HB2 0.01 -0.01 0.00 -0.04 2.71 2.67 2k4pA2 ASP 58 HB3 0.16 0.02 0.02 -0.04 2.70 2.85 2k4pA2 ILE 59 H -0.04 0.21 -0.26 -0.55 8.25 7.62 2k4pA2 ILE 59 HA -0.14 -0.10 0.36 -0.75 4.18 3.54 2k4pA2 ILE 59 HB -0.79 -0.03 0.16 -0.04 1.89 1.18 2k4pA2 ILE 59 HG12 -0.52 0.10 -0.11 -0.04 1.49 0.91 2k4pA2 ILE 59 HG13 -1.66 -0.07 -0.01 -0.04 1.21 -0.57 2k4pA2 ILE 59 HG23 -0.24 0.00 -0.05 -0.04 0.93 0.59 2k4pA2 ILE 59 HD13 -1.34 -0.01 -0.16 -0.04 0.88 -0.66 2k4pA2 THR 60 H -0.07 -0.03 0.17 -0.55 8.28 7.81 2k4pA2 THR 60 HA -0.03 0.30 0.64 -0.75 4.39 4.55 2k4pA2 THR 60 HB 0.00 -0.12 0.25 -0.04 4.32 4.41 2k4pA2 THR 60 HG23 0.05 0.06 0.07 -0.04 1.22 1.36 2k4pA2 GLU 61 H -0.02 0.17 0.18 -0.55 8.60 8.39 2k4pA2 GLU 61 HA -0.05 0.23 0.57 -0.75 4.29 4.28 2k4pA2 GLU 61 HB2 -0.02 -0.01 0.16 -0.04 2.09 2.18 2k4pA2 GLU 61 HB3 -0.02 0.02 -0.03 -0.04 1.99 1.92 2k4pA2 GLU 61 HG2 -0.03 0.06 0.05 -0.04 2.34 2.38 2k4pA2 GLU 61 HG3 -0.02 0.04 0.02 -0.04 2.34 2.33 2k4pA2 GLU 62 H -0.01 0.04 0.00 -0.55 8.60 8.09 2k4pA2 GLU 62 HA -0.00 0.21 0.61 -0.75 4.29 4.35 2k4pA2 GLU 62 HB2 0.02 -0.02 0.08 -0.04 2.09 2.13 2k4pA2 GLU 62 HB3 0.03 0.07 -0.00 -0.04 1.99 2.04 2k4pA2 GLU 62 HG2 0.01 0.06 -0.02 -0.04 2.34 2.35 2k4pA2 GLU 62 HG3 0.01 -0.05 0.03 -0.04 2.34 2.28 2k4pA2 ASP 63 H 0.00 0.01 -0.19 -0.55 8.40 7.68 2k4pA2 ASP 63 HA 0.14 0.10 0.30 -0.75 4.63 4.43 2k4pA2 ASP 63 HB2 -0.07 -0.12 0.08 -0.04 2.71 2.57 2k4pA2 ASP 63 HB3 -0.17 0.10 -0.07 -0.04 2.70 2.52 2k4pA2 LEU 64 H -0.10 0.15 -0.85 -0.55 8.37 7.03 2k4pA2 LEU 64 HA -0.20 0.06 0.35 -0.75 4.35 3.80 2k4pA2 LEU 64 HB2 -0.09 0.20 0.04 -0.04 1.64 1.74 2k4pA2 LEU 64 HB3 -0.15 -0.06 0.05 -0.04 1.64 1.43 2k4pA2 LEU 64 HG -0.16 0.08 -0.02 -0.04 1.64 1.50 2k4pA2 LEU 64 HD13 -0.08 0.05 0.14 -0.04 0.93 1.00 2k4pA2 LEU 64 HD23 -0.20 -0.00 -0.05 -0.04 0.89 0.60 2k4pA2 GLU 65 H -0.02 0.38 -0.27 -0.55 8.60 8.15 2k4pA2 GLU 65 HA 0.00 -0.09 -0.20 -0.75 4.29 3.24 2k4pA2 GLU 65 HB2 0.02 -0.05 -0.01 -0.04 2.09 2.01 2k4pA2 GLU 65 HB3 0.00 0.04 0.08 -0.04 1.99 2.08 2k4pA2 GLU 65 HG2 0.02 -0.07 0.01 -0.04 2.34 2.26 2k4pA2 GLU 65 HG3 0.04 0.08 -0.11 -0.04 2.34 2.31 2k4pA2 GLU 66 H 0.07 0.27 -0.59 -0.55 8.60 7.81 2k4pA2 GLU 66 HA 0.09 0.07 0.39 -0.75 4.29 4.09 2k4pA2 GLU 66 HB2 0.20 0.11 0.12 -0.04 2.09 2.48 2k4pA2 GLU 66 HB3 0.22 0.03 -0.06 -0.04 1.99 2.14 2k4pA2 GLU 66 HG2 0.08 -0.02 0.00 -0.04 2.34 2.37 2k4pA2 GLU 66 HG3 0.12 -0.06 -0.01 -0.04 2.34 2.34 2k4pA2 ALA 67 H 0.12 0.26 -0.39 -0.55 8.40 7.84 2k4pA2 ALA 67 HA 0.19 0.26 0.67 -0.75 4.34 4.71 2k4pA2 ALA 67 HB3 0.22 -0.05 -0.18 -0.04 1.41 1.36 2k4pA2 GLY 68 H 0.10 0.25 -0.66 -0.55 8.43 7.57 2k4pA2 GLY 68 HA2 0.13 0.06 0.26 -0.51 4.01 3.95 2k4pA2 GLY 68 HA3 0.24 0.18 0.80 -0.51 4.01 4.73 2k4pA2 VAL 69 H -0.03 0.44 -0.10 -0.55 8.24 8.00 2k4pA2 VAL 69 HA -0.44 0.08 0.55 -0.75 4.13 3.56 2k4pA2 VAL 69 HB -0.18 -0.08 -0.06 -0.04 2.12 1.77 2k4pA2 VAL 69 HG13 -0.30 -0.03 -0.15 -0.04 0.97 0.45 2k4pA2 VAL 69 HG23 -0.47 0.02 -0.10 -0.04 0.95 0.35 2k4pA2 GLN 70 H 0.05 0.53 -0.31 -0.55 8.47 8.19 2k4pA2 GLN 70 HA -0.01 0.16 0.65 -0.75 4.36 4.41 2k4pA2 GLN 70 HB2 0.02 -0.01 0.18 -0.04 2.15 2.30 2k4pA2 GLN 70 HB3 0.03 0.03 0.02 -0.04 2.02 2.06 2k4pA2 GLN 70 HG2 0.07 0.06 -0.00 -0.04 2.40 2.48 2k4pA2 GLN 70 HG3 0.08 0.02 -0.03 -0.04 2.39 2.42 2k4pA2 GLN 70 HE21 0.03 0.02 0.02 -0.04 6.97 7.00 2k4pA2 GLN 70 HE22 0.03 -0.02 0.02 -0.04 7.69 7.68 2k4pA2 ASP 71 H -0.01 0.11 -0.63 -0.55 8.40 7.32 2k4pA2 ASP 71 HA -0.06 0.31 0.93 -0.75 4.63 5.06 2k4pA2 ASP 71 HB2 0.04 0.04 0.01 -0.04 2.71 2.76 2k4pA2 ASP 71 HB3 -0.52 -0.27 -0.04 -0.04 2.70 1.82 2k4pA2 PRO 72 HA -0.05 0.16 0.46 -0.51 4.44 4.49 2k4pA2 PRO 72 HB2 -0.05 0.08 0.01 -0.04 2.28 2.27 2k4pA2 PRO 72 HB3 -0.04 0.10 0.10 -0.04 2.02 2.14 2k4pA2 PRO 72 HG2 -0.09 -0.06 0.17 -0.04 2.03 2.00 2k4pA2 PRO 72 HG3 -0.06 0.13 0.11 -0.04 2.03 2.18 2k4pA2 PRO 72 HD2 -0.14 0.10 0.26 -0.04 3.68 3.86 2k4pA2 PRO 72 HD3 -0.06 0.27 0.22 -0.04 3.65 4.04 2k4pA2 ALA 73 H -0.16 0.21 0.04 -0.55 8.40 7.94 2k4pA2 ALA 73 HA -0.05 0.14 0.41 -0.75 4.34 4.08 2k4pA2 ALA 73 HB3 -0.09 0.04 0.05 -0.04 1.41 1.37 2k4pA2 HIS 74 H -0.19 -0.01 -0.58 -0.55 8.41 7.08 2k4pA2 HIS 74 HA -0.06 0.19 0.60 -0.75 4.63 4.60 2k4pA2 HIS 74 HB2 -0.16 -0.01 -0.02 -0.04 3.26 3.04 2k4pA2 HIS 74 HB3 -0.29 0.05 -0.01 -0.04 3.20 2.91 2k4pA2 HIS 74 HD2 0.04 0.08 -0.24 -0.04 6.97 6.81 2k4pA2 HIS 74 HE1 0.19 0.05 -0.02 -0.04 7.75 7.92 2k4pA2 LYS 75 H -0.03 0.38 -0.13 -0.55 8.42 8.09 2k4pA2 LYS 75 HA -0.06 0.07 0.55 -0.75 4.32 4.12 2k4pA2 LYS 75 HB2 -0.04 0.08 0.24 -0.04 1.87 2.10 2k4pA2 LYS 75 HB3 -0.04 -0.05 0.04 -0.04 1.79 1.70 2k4pA2 LYS 75 HG2 -0.07 -0.08 0.10 -0.04 1.46 1.37 2k4pA2 LYS 75 HG3 -0.05 0.07 0.05 -0.04 1.46 1.48 2k4pA2 LYS 75 HD2 -0.04 -0.05 0.09 -0.04 1.69 1.65 2k4pA2 LYS 75 HD3 -0.04 -0.00 0.13 -0.04 1.68 1.72 2k4pA2 LYS 75 HE2 -0.04 0.02 -0.25 -0.04 2.99 2.68 2k4pA2 LYS 75 HE3 -0.03 -0.07 -0.08 -0.04 2.99 2.78 2k4pA2 ARG 76 H -0.03 0.55 -0.12 -0.55 8.46 8.30 2k4pA2 ARG 76 HA -0.03 0.07 0.48 -0.75 4.34 4.11 2k4pA2 ARG 76 HB2 -0.03 0.11 0.12 -0.04 1.90 2.06 2k4pA2 ARG 76 HB3 -0.03 0.02 -0.01 -0.04 1.80 1.74 2k4pA2 ARG 76 HG2 -0.02 0.01 -0.03 -0.04 1.67 1.58 2k4pA2 ARG 76 HG3 -0.02 -0.02 0.08 -0.04 1.67 1.67 2k4pA2 ARG 76 HD2 -0.02 -0.00 -0.00 -0.04 3.22 3.15 2k4pA2 ARG 76 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.13 2k4pA2 LEU 77 H -0.02 0.13 -0.57 -0.55 8.37 7.36 2k4pA2 LEU 77 HA -0.05 0.09 0.48 -0.75 4.35 4.12 2k4pA2 LEU 77 HB2 -0.00 0.32 0.19 -0.04 1.64 2.10 2k4pA2 LEU 77 HB3 -0.04 0.00 0.07 -0.04 1.64 1.64 2k4pA2 LEU 77 HG -0.10 -0.08 -0.09 -0.04 1.64 1.33 2k4pA2 LEU 77 HD13 -0.05 -0.00 0.03 -0.04 0.93 0.87 2k4pA2 LEU 77 HD23 -0.02 0.02 -0.04 -0.04 0.89 0.81 2k4pA2 LEU 78 H -0.05 0.42 -0.12 -0.55 8.37 8.08 2k4pA2 LEU 78 HA -0.10 0.02 0.31 -0.75 4.35 3.82 2k4pA2 LEU 78 HB2 -0.05 0.15 0.18 -0.04 1.64 1.89 2k4pA2 LEU 78 HB3 -0.01 0.07 -0.03 -0.04 1.64 1.63 2k4pA2 LEU 78 HG 0.09 -0.05 -0.01 -0.04 1.64 1.63 2k4pA2 LEU 78 HD13 -0.06 -0.00 -0.02 -0.04 0.93 0.81 2k4pA2 LEU 78 HD23 0.13 0.01 -0.11 -0.04 0.89 0.88 2k4pA2 LEU 79 H -0.02 0.35 -0.29 -0.55 8.37 7.86 2k4pA2 LEU 79 HA 0.02 0.08 0.31 -0.75 4.35 4.01 2k4pA2 LEU 79 HB2 -0.02 0.09 0.08 -0.04 1.64 1.75 2k4pA2 LEU 79 HB3 -0.01 -0.01 -0.07 -0.04 1.64 1.52 2k4pA2 LEU 79 HG -0.01 0.03 0.00 -0.04 1.64 1.62 2k4pA2 LEU 79 HD13 -0.03 -0.03 0.02 -0.04 0.93 0.85 2k4pA2 LEU 79 HD23 -0.01 -0.03 -0.01 -0.04 0.89 0.80 2k4pA2 ASP 80 H -0.03 0.30 -0.45 -0.55 8.40 7.67 2k4pA2 ASP 80 HA -0.01 0.02 0.47 -0.75 4.63 4.35 2k4pA2 ASP 80 HB2 -0.04 0.19 0.19 -0.04 2.71 3.01 2k4pA2 ASP 80 HB3 -0.06 0.03 0.01 -0.04 2.70 2.64 2k4pA2 THR 81 H -0.09 0.59 -0.14 -0.55 8.28 8.09 2k4pA2 THR 81 HA -0.20 -0.01 0.41 -0.75 4.39 3.84 2k4pA2 THR 81 HB -0.61 0.08 -0.01 -0.04 4.32 3.74 2k4pA2 THR 81 HG23 -1.17 -0.04 -0.02 -0.04 1.22 -0.06 2k4pA2 LEU 82 H 0.10 0.40 -0.47 -0.55 8.37 7.84 2k4pA2 LEU 82 HA 0.53 0.02 0.31 -0.75 4.35 4.46 2k4pA2 LEU 82 HB2 0.10 0.22 0.17 -0.04 1.64 2.09 2k4pA2 LEU 82 HB3 0.12 -0.00 -0.03 -0.04 1.64 1.68 2k4pA2 LEU 82 HG 0.19 0.14 -0.12 -0.04 1.64 1.81 2k4pA2 LEU 82 HD13 0.03 0.01 -0.06 -0.04 0.93 0.86 2k4pA2 LEU 82 HD23 0.28 0.01 -0.09 -0.04 0.89 1.05 2k4pA2 GLN 83 H 0.07 0.29 -0.08 -0.55 8.47 8.20 2k4pA2 GLN 83 HA 0.06 0.06 0.35 -0.75 4.36 4.08 2k4pA2 GLN 83 HB2 0.02 0.04 0.02 -0.04 2.15 2.19 2k4pA2 GLN 83 HB3 0.03 -0.03 0.07 -0.04 2.02 2.05 2k4pA2 GLN 83 HG2 0.03 -0.02 0.02 -0.04 2.40 2.39 2k4pA2 GLN 83 HG3 0.03 0.15 0.11 -0.04 2.39 2.64 2k4pA2 GLN 83 HE21 0.02 0.02 0.01 -0.04 6.97 6.98 2k4pA2 GLN 83 HE22 0.01 -0.05 0.01 -0.04 7.69 7.61 2k4pA2 LEU 84 H 0.05 0.19 -0.60 -0.55 8.37 7.46 2k4pA2 LEU 84 HA 0.02 -0.01 0.37 -0.75 4.35 3.98 2k4pA2 LEU 84 HB2 -0.04 0.09 0.09 -0.04 1.64 1.74 2k4pA2 LEU 84 HB3 -0.05 0.08 0.19 -0.04 1.64 1.81 2k4pA2 LEU 84 HG -0.02 -0.01 -0.23 -0.04 1.64 1.34 2k4pA2 LEU 84 HD13 -0.03 -0.01 -0.01 -0.04 0.93 0.83 2k4pA2 LEU 84 HD23 -0.15 -0.01 -0.03 -0.04 0.89 0.67 2k4pA2 SER 85 H 0.14 0.42 -0.05 -0.55 8.46 8.43 2k4pA2 SER 85 HA 0.12 0.07 0.63 -0.75 4.49 4.55 2k4pA2 SER 85 HB2 0.41 0.11 0.18 -0.04 3.95 4.62 2k4pA2 SER 85 HB3 0.41 -0.11 0.20 -0.04 3.93 4.39 2k4pA2 LYS 86 H 0.09 0.62 -0.51 -0.55 8.42 8.07 2k4pA2 LYS 86 HA 0.06 -0.01 0.21 -0.75 4.32 3.82 2k4pA2 LYS 86 HB2 0.14 0.20 -0.41 -0.04 1.87 1.76 2k4pA2 LYS 86 HB3 0.08 0.03 -0.05 -0.04 1.79 1.80 2k4pA2 LYS 86 HG2 0.01 -0.06 0.09 -0.04 1.46 1.46 2k4pA2 LYS 86 HG3 0.01 -0.01 0.01 -0.04 1.46 1.42 2k4pA2 LYS 86 HD2 0.02 0.02 0.01 -0.04 1.69 1.71 2k4pA2 LYS 86 HD3 0.01 -0.06 0.03 -0.04 1.68 1.62 2k4pA2 LYS 86 HE2 -0.02 -0.03 0.01 -0.04 2.99 2.91 2k4pA2 LYS 86 HE3 -0.00 0.05 -0.01 -0.04 2.99 2.99