============================================================================= 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 9.486 17.916 -10.064 -99.200 -91.000 TRP6 11 1.020 8.519 18.267 -12.187 -99.200 -91.000 TYR 20 0.840 -0.680 23.611 -17.430 -99.200 -91.000 HIS 26 0.900 -8.199 12.124 -14.715 -99.200 -91.000 TRP 29 1.040 2.403 13.099 -18.701 -99.200 -91.000 TRP6 29 1.020 4.244 12.001 -19.687 -99.200 -91.000 PHE 34 1.000 6.475 6.084 -18.477 -99.200 -91.000 HIS 53 0.900 2.084 28.197 -18.038 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k4pA4 SER 22 H -0.00 0.10 0.09 -0.55 8.46 8.11 2k4pA4 SER 22 HA -0.01 -0.03 0.16 -0.75 4.49 3.86 2k4pA4 SER 22 HB2 -0.01 -0.02 -0.02 -0.04 3.95 3.86 2k4pA4 SER 22 HB3 -0.01 0.01 0.04 -0.04 3.93 3.93 2k4pA4 GLY 23 H -0.01 0.08 0.07 -0.55 8.43 8.03 2k4pA4 GLY 23 HA2 -0.01 0.01 0.41 -0.51 4.01 3.91 2k4pA4 GLY 23 HA3 -0.01 0.01 0.33 -0.51 4.01 3.84 2k4pA4 LEU 24 H -0.01 0.18 0.15 -0.55 8.37 8.15 2k4pA4 LEU 24 HA -0.00 -0.01 0.44 -0.75 4.35 4.02 2k4pA4 LEU 24 HB2 -0.00 0.21 -0.51 -0.04 1.64 1.30 2k4pA4 LEU 24 HB3 -0.00 -0.04 0.01 -0.04 1.64 1.57 2k4pA4 LEU 24 HG 0.00 -0.09 0.10 -0.04 1.64 1.61 2k4pA4 LEU 24 HD13 0.00 0.03 0.02 -0.04 0.93 0.95 2k4pA4 LEU 24 HD23 0.01 -0.05 -0.03 -0.04 0.89 0.78 2k4pA4 GLY 25 H 0.00 0.17 -0.00 -0.55 8.43 8.05 2k4pA4 GLY 25 HA2 -0.00 0.17 0.67 -0.51 4.01 4.33 2k4pA4 GLY 25 HA3 -0.00 0.07 0.36 -0.51 4.01 3.93 2k4pA4 GLU 26 H 0.01 0.05 -0.09 -0.55 8.60 8.01 2k4pA4 GLU 26 HA 0.01 0.28 0.90 -0.75 4.29 4.72 2k4pA4 GLU 26 HB2 0.01 -0.08 0.04 -0.04 2.09 2.03 2k4pA4 GLU 26 HB3 0.02 -0.01 0.08 -0.04 1.99 2.03 2k4pA4 GLU 26 HG2 0.01 0.17 0.07 -0.04 2.34 2.55 2k4pA4 GLU 26 HG3 0.01 0.00 -0.03 -0.04 2.34 2.28 2k4pA4 ALA 27 H 0.02 0.06 0.12 -0.55 8.40 8.06 2k4pA4 ALA 27 HA 0.04 0.29 1.02 -0.75 4.34 4.93 2k4pA4 ALA 27 HB3 0.04 0.03 0.10 -0.04 1.41 1.54 2k4pA4 GLY 28 H 0.04 0.16 0.15 -0.55 8.43 8.24 2k4pA4 GLY 28 HA2 0.02 0.12 0.43 -0.51 4.01 4.08 2k4pA4 GLY 28 HA3 0.02 0.16 0.52 -0.51 4.01 4.19 2k4pA4 MET 29 H 0.04 0.48 0.41 -0.55 8.47 8.86 2k4pA4 MET 29 HA 0.08 0.20 0.74 -0.75 4.52 4.79 2k4pA4 MET 29 HB2 0.03 0.03 0.09 -0.04 2.15 2.26 2k4pA4 MET 29 HB3 -0.03 0.04 0.07 -0.04 2.03 2.07 2k4pA4 MET 29 HG2 0.06 0.12 0.10 -0.04 2.63 2.87 2k4pA4 MET 29 HG3 0.09 -0.01 -0.06 -0.04 2.56 2.53 2k4pA4 MET 29 HE3 0.14 -0.02 -0.28 -0.04 2.10 1.90 2k4pA4 SER 30 H 0.09 0.28 -0.40 -0.55 8.46 7.88 2k4pA4 SER 30 HA 0.11 0.12 0.43 -0.75 4.49 4.40 2k4pA4 SER 30 HB2 0.07 -0.21 0.16 -0.04 3.95 3.93 2k4pA4 SER 30 HB3 0.06 0.07 0.04 -0.04 3.93 4.05 2k4pA4 ALA 31 H 0.09 0.10 -0.07 -0.55 8.40 7.97 2k4pA4 ALA 31 HA 0.05 0.07 0.32 -0.75 4.34 4.04 2k4pA4 ALA 31 HB3 0.07 0.04 0.02 -0.04 1.41 1.49 2k4pA4 TRP 32 H 0.28 -0.00 -1.00 -0.55 7.97 6.70 2k4pA4 TRP 32 HA 0.01 0.10 0.33 -0.75 4.62 4.31 2k4pA4 TRP 32 HB2 0.02 0.09 0.08 -0.04 3.23 3.38 2k4pA4 TRP 32 HB3 0.02 0.19 0.03 -0.04 3.23 3.43 2k4pA4 TRP 32 HD1 0.01 -0.00 0.04 -0.04 7.22 7.22 2k4pA4 TRP 32 HE1 0.00 0.14 -0.06 -0.04 10.20 10.25 2k4pA4 TRP 32 HE3 0.01 0.03 -0.12 -0.04 7.59 7.48 2k4pA4 TRP 32 HZ2 -0.02 0.04 -0.61 -0.04 7.44 6.81 2k4pA4 TRP 32 HZ3 -0.03 -0.04 -0.11 -0.04 7.13 6.91 2k4pA4 TRP 32 HH2 -0.06 0.04 -0.12 -0.04 7.19 7.00 2k4pA4 LEU 33 H 0.22 0.55 -0.15 -0.55 8.37 8.45 2k4pA4 LEU 33 HA -0.34 0.15 0.42 -0.75 4.35 3.82 2k4pA4 LEU 33 HB2 0.09 0.14 0.09 -0.04 1.64 1.92 2k4pA4 LEU 33 HB3 0.01 -0.27 -0.44 -0.04 1.64 0.89 2k4pA4 LEU 33 HG 0.41 0.04 -0.08 -0.04 1.64 1.97 2k4pA4 LEU 33 HD13 0.26 0.01 0.06 -0.04 0.93 1.22 2k4pA4 LEU 33 HD23 0.14 -0.03 -0.14 -0.04 0.89 0.82 2k4pA4 ARG 34 H -0.00 0.33 -0.52 -0.55 8.46 7.71 2k4pA4 ARG 34 HA -0.04 -0.06 0.51 -0.75 4.34 4.00 2k4pA4 ARG 34 HB2 0.01 0.08 0.18 -0.04 1.90 2.13 2k4pA4 ARG 34 HB3 -0.01 0.06 0.00 -0.04 1.80 1.80 2k4pA4 ARG 34 HG2 0.01 0.02 0.00 -0.04 1.67 1.66 2k4pA4 ARG 34 HG3 -0.01 -0.00 0.06 -0.04 1.67 1.68 2k4pA4 ARG 34 HD2 0.01 -0.08 -0.06 -0.04 3.22 3.04 2k4pA4 ARG 34 HD3 0.03 0.10 -0.08 -0.04 3.22 3.23 2k4pA4 ALA 35 H -0.14 0.36 -0.41 -0.55 8.40 7.67 2k4pA4 ALA 35 HA -0.08 0.08 0.45 -0.75 4.34 4.04 2k4pA4 ALA 35 HB3 -0.16 0.05 0.07 -0.04 1.41 1.33 2k4pA4 ILE 36 H -0.19 0.10 -0.53 -0.55 8.25 7.08 2k4pA4 ILE 36 HA -0.11 0.24 0.81 -0.75 4.18 4.36 2k4pA4 ILE 36 HB -0.14 -0.03 0.01 -0.04 1.89 1.70 2k4pA4 ILE 36 HG12 -0.53 0.08 -0.07 -0.04 1.49 0.92 2k4pA4 ILE 36 HG13 -0.27 0.10 -0.01 -0.04 1.21 0.98 2k4pA4 ILE 36 HG23 -0.20 0.03 -0.12 -0.04 0.93 0.60 2k4pA4 ILE 36 HD13 -0.29 -0.03 -0.15 -0.04 0.88 0.37 2k4pA4 GLY 37 H -0.09 0.07 -0.20 -0.55 8.43 7.67 2k4pA4 GLY 37 HA2 -0.04 -0.06 0.37 -0.51 4.01 3.77 2k4pA4 GLY 37 HA3 -0.04 0.10 0.42 -0.51 4.01 3.99 2k4pA4 LEU 38 H -0.07 0.60 0.07 -0.55 8.37 8.42 2k4pA4 LEU 38 HA -0.06 0.20 0.78 -0.75 4.35 4.51 2k4pA4 LEU 38 HB2 -0.07 0.09 -0.25 -0.04 1.64 1.37 2k4pA4 LEU 38 HB3 -0.01 -0.04 0.06 -0.04 1.64 1.60 2k4pA4 LEU 38 HG -0.08 -0.04 0.09 -0.04 1.64 1.57 2k4pA4 LEU 38 HD13 0.06 0.04 -0.07 -0.04 0.93 0.92 2k4pA4 LEU 38 HD23 0.06 -0.01 0.02 -0.04 0.89 0.92 2k4pA4 GLU 39 H -0.02 0.21 -0.06 -0.55 8.60 8.18 2k4pA4 GLU 39 HA 0.06 0.11 0.41 -0.75 4.29 4.11 2k4pA4 GLU 39 HB2 0.03 0.02 0.07 -0.04 2.09 2.17 2k4pA4 GLU 39 HB3 0.02 0.02 -0.04 -0.04 1.99 1.94 2k4pA4 GLU 39 HG2 -0.02 0.02 -0.21 -0.04 2.34 2.09 2k4pA4 GLU 39 HG3 0.00 0.05 -0.09 -0.04 2.34 2.26 2k4pA4 ARG 40 H -0.05 0.10 -0.58 -0.55 8.46 7.38 2k4pA4 ARG 40 HA -0.06 0.08 0.33 -0.75 4.34 3.93 2k4pA4 ARG 40 HB2 -0.28 0.05 -0.08 -0.04 1.90 1.54 2k4pA4 ARG 40 HB3 -0.18 0.05 0.04 -0.04 1.80 1.67 2k4pA4 ARG 40 HG2 -0.07 -0.02 -0.04 -0.04 1.67 1.50 2k4pA4 ARG 40 HG3 -0.09 -0.01 -0.07 -0.04 1.67 1.45 2k4pA4 ARG 40 HD2 -0.08 0.01 -0.01 -0.04 3.22 3.09 2k4pA4 ARG 40 HD3 -0.06 0.03 -0.02 -0.04 3.22 3.13 2k4pA4 TYR 41 H 0.04 0.43 -0.53 -0.55 8.29 7.68 2k4pA4 TYR 41 HA 0.01 0.21 0.70 -0.75 4.56 4.72 2k4pA4 TYR 41 HB2 -0.05 0.16 0.05 -0.04 3.06 3.18 2k4pA4 TYR 41 HB3 0.01 -0.02 -0.00 -0.04 2.98 2.93 2k4pA4 TYR 41 HD2 -0.11 0.04 -0.04 -0.04 7.15 7.00 2k4pA4 TYR 41 HE2 -0.18 0.01 -0.16 -0.04 6.85 6.48 2k4pA4 GLU 42 H 0.10 0.48 -0.31 -0.55 8.60 8.33 2k4pA4 GLU 42 HA 0.16 0.06 0.35 -0.75 4.29 4.10 2k4pA4 GLU 42 HB2 0.09 0.06 0.26 -0.04 2.09 2.46 2k4pA4 GLU 42 HB3 0.08 -0.07 0.19 -0.04 1.99 2.14 2k4pA4 GLU 42 HG2 0.11 -0.05 -0.11 -0.04 2.34 2.25 2k4pA4 GLU 42 HG3 0.12 0.02 -0.03 -0.04 2.34 2.41 2k4pA4 GLU 43 H 0.08 0.25 -0.07 -0.55 8.60 8.32 2k4pA4 GLU 43 HA 0.09 0.00 0.36 -0.75 4.29 3.99 2k4pA4 GLU 43 HB2 0.06 0.01 0.09 -0.04 2.09 2.21 2k4pA4 GLU 43 HB3 0.09 0.11 -0.09 -0.04 1.99 2.06 2k4pA4 GLU 43 HG2 0.10 0.05 0.01 -0.04 2.34 2.46 2k4pA4 GLU 43 HG3 0.04 -0.05 0.06 -0.04 2.34 2.36 2k4pA4 GLY 44 H 0.16 0.06 -0.88 -0.55 8.43 7.23 2k4pA4 GLY 44 HA2 0.17 0.07 0.45 -0.51 4.01 4.18 2k4pA4 GLY 44 HA3 0.25 0.17 0.34 -0.51 4.01 4.26 2k4pA4 LEU 45 H 0.20 0.55 -0.02 -0.55 8.37 8.56 2k4pA4 LEU 45 HA 0.43 0.18 0.77 -0.75 4.35 4.98 2k4pA4 LEU 45 HB2 0.24 0.03 -0.02 -0.04 1.64 1.84 2k4pA4 LEU 45 HB3 0.33 -0.05 0.03 -0.04 1.64 1.91 2k4pA4 LEU 45 HG 0.11 0.01 -0.12 -0.04 1.64 1.60 2k4pA4 LEU 45 HD13 0.14 -0.01 -0.13 -0.04 0.93 0.89 2k4pA4 LEU 45 HD23 -0.22 -0.01 -0.05 -0.04 0.89 0.57 2k4pA4 VAL 46 H 0.18 0.66 0.05 -0.55 8.24 8.58 2k4pA4 VAL 46 HA 0.12 -0.14 0.51 -0.75 4.13 3.86 2k4pA4 VAL 46 HB 0.07 0.04 0.04 -0.04 2.12 2.24 2k4pA4 VAL 46 HG13 -0.00 -0.01 0.02 -0.04 0.97 0.93 2k4pA4 VAL 46 HG23 0.10 -0.01 -0.10 -0.04 0.95 0.90 2k4pA4 HIS 47 H 0.20 0.44 -0.29 -0.55 8.41 8.21 2k4pA4 HIS 47 HA 0.02 0.11 0.64 -0.75 4.63 4.64 2k4pA4 HIS 47 HB2 0.05 0.13 0.14 -0.04 3.26 3.54 2k4pA4 HIS 47 HB3 0.05 0.07 0.05 -0.04 3.20 3.33 2k4pA4 HIS 47 HD2 0.02 -0.01 0.02 -0.04 6.97 6.95 2k4pA4 HIS 47 HE1 -0.00 -0.02 0.02 -0.04 7.75 7.71 2k4pA4 ASN 48 H 0.13 -0.04 -0.80 -0.55 8.53 7.27 2k4pA4 ASN 48 HA 0.03 0.23 0.88 -0.75 4.76 5.14 2k4pA4 ASN 48 HB2 0.15 0.18 -0.05 -0.04 2.88 3.12 2k4pA4 ASN 48 HB3 0.25 -0.03 0.02 -0.04 2.79 2.99 2k4pA4 ASN 48 HD21 0.61 -0.02 -0.15 -0.04 7.03 7.43 2k4pA4 ASN 48 HD22 0.30 -0.06 -0.10 -0.04 7.74 7.84 2k4pA4 GLY 49 H -0.05 -0.01 0.04 -0.55 8.43 7.87 2k4pA4 GLY 49 HA2 -0.21 -0.01 0.29 -0.51 4.01 3.56 2k4pA4 GLY 49 HA3 -0.43 0.26 0.95 -0.51 4.01 4.28 2k4pA4 TRP 50 H 0.05 0.29 0.34 -0.55 7.97 8.10 2k4pA4 TRP 50 HA 0.06 0.21 0.86 -0.75 4.62 4.99 2k4pA4 TRP 50 HB2 0.04 0.01 -0.09 -0.04 3.23 3.14 2k4pA4 TRP 50 HB3 0.02 -0.03 0.05 -0.04 3.23 3.23 2k4pA4 TRP 50 HD1 0.04 -0.01 0.03 -0.04 7.22 7.24 2k4pA4 TRP 50 HE1 0.03 0.06 -0.11 -0.04 10.20 10.14 2k4pA4 TRP 50 HE3 0.09 -0.10 -0.13 -0.04 7.59 7.40 2k4pA4 TRP 50 HZ2 0.03 -0.04 -0.04 -0.04 7.44 7.34 2k4pA4 TRP 50 HZ3 -0.01 0.13 -0.23 -0.04 7.13 6.98 2k4pA4 TRP 50 HH2 -0.00 -0.02 -0.05 -0.04 7.19 7.07 2k4pA4 ASP 51 H 0.06 0.11 0.10 -0.55 8.40 8.12 2k4pA4 ASP 51 HA 0.08 0.04 0.34 -0.75 4.63 4.33 2k4pA4 ASP 51 HB2 0.01 0.01 0.11 -0.04 2.71 2.79 2k4pA4 ASP 51 HB3 0.01 0.11 0.23 -0.04 2.70 3.01 2k4pA4 ASP 52 H 0.04 0.07 -0.62 -0.55 8.40 7.34 2k4pA4 ASP 52 HA -0.00 0.13 0.70 -0.75 4.63 4.70 2k4pA4 ASP 52 HB2 -0.06 0.06 0.03 -0.04 2.71 2.71 2k4pA4 ASP 52 HB3 0.05 -0.12 0.12 -0.04 2.70 2.71 2k4pA4 LEU 53 H -0.04 0.25 0.16 -0.55 8.37 8.19 2k4pA4 LEU 53 HA -0.23 0.11 0.28 -0.75 4.35 3.77 2k4pA4 LEU 53 HB2 -0.12 -0.06 0.09 -0.04 1.64 1.50 2k4pA4 LEU 53 HB3 -0.23 0.12 -0.08 -0.04 1.64 1.40 2k4pA4 LEU 53 HG -0.24 -0.09 -0.07 -0.04 1.64 1.20 2k4pA4 LEU 53 HD13 -0.18 -0.00 -0.06 -0.04 0.93 0.65 2k4pA4 LEU 53 HD23 -1.20 0.02 -0.02 -0.04 0.89 -0.35 2k4pA4 GLU 54 H -0.00 -0.00 -0.45 -0.55 8.60 7.60 2k4pA4 GLU 54 HA -0.00 0.15 0.36 -0.75 4.29 4.04 2k4pA4 GLU 54 HB2 0.03 -0.08 0.05 -0.04 2.09 2.05 2k4pA4 GLU 54 HB3 0.12 0.05 -0.10 -0.04 1.99 2.02 2k4pA4 GLU 54 HG2 0.01 0.06 0.04 -0.04 2.34 2.42 2k4pA4 GLU 54 HG3 0.02 -0.01 0.01 -0.04 2.34 2.31 2k4pA4 PHE 55 H 0.23 0.23 -0.20 -0.55 8.34 8.04 2k4pA4 PHE 55 HA 0.08 0.14 0.58 -0.75 4.62 4.66 2k4pA4 PHE 55 HB2 0.03 -0.08 0.13 -0.04 3.15 3.18 2k4pA4 PHE 55 HB3 0.17 0.08 0.01 -0.04 3.06 3.28 2k4pA4 PHE 55 HD2 -0.13 0.02 -0.04 -0.04 7.28 7.09 2k4pA4 PHE 55 HE2 -0.08 0.00 -0.01 -0.04 7.38 7.25 2k4pA4 PHE 55 HZ -0.04 -0.00 -0.00 -0.04 7.32 7.23 2k4pA4 LEU 56 H 0.24 0.52 -0.01 -0.55 8.37 8.58 2k4pA4 LEU 56 HA 0.09 0.00 0.39 -0.75 4.35 4.08 2k4pA4 LEU 56 HB2 0.16 0.10 0.06 -0.04 1.64 1.92 2k4pA4 LEU 56 HB3 -0.22 0.05 0.00 -0.04 1.64 1.43 2k4pA4 LEU 56 HG -0.34 -0.04 0.08 -0.04 1.64 1.29 2k4pA4 LEU 56 HD13 -0.04 0.01 -0.05 -0.04 0.93 0.81 2k4pA4 LEU 56 HD23 -0.61 0.01 -0.18 -0.04 0.89 0.07 2k4pA4 SER 57 H -0.03 0.23 -0.82 -0.55 8.46 7.28 2k4pA4 SER 57 HA -0.11 0.05 0.40 -0.75 4.49 4.08 2k4pA4 SER 57 HB2 -0.05 -0.01 0.10 -0.04 3.95 3.94 2k4pA4 SER 57 HB3 -0.10 0.12 0.09 -0.04 3.93 4.00 2k4pA4 ASP 58 H -0.04 0.41 -0.52 -0.55 8.40 7.70 2k4pA4 ASP 58 HA -0.06 0.19 0.85 -0.75 4.63 4.85 2k4pA4 ASP 58 HB2 -0.12 0.01 -0.01 -0.04 2.71 2.54 2k4pA4 ASP 58 HB3 -0.16 0.00 0.02 -0.04 2.70 2.52 2k4pA4 ILE 59 H -0.15 0.19 -0.24 -0.55 8.25 7.50 2k4pA4 ILE 59 HA -0.22 -0.08 0.36 -0.75 4.18 3.49 2k4pA4 ILE 59 HB -0.93 -0.03 0.15 -0.04 1.89 1.05 2k4pA4 ILE 59 HG12 -0.50 0.09 -0.10 -0.04 1.49 0.94 2k4pA4 ILE 59 HG13 -1.51 -0.06 -0.01 -0.04 1.21 -0.41 2k4pA4 ILE 59 HG23 -0.28 0.00 -0.06 -0.04 0.93 0.55 2k4pA4 ILE 59 HD13 -1.20 -0.01 -0.15 -0.04 0.88 -0.52 2k4pA4 THR 60 H -0.10 -0.02 0.17 -0.55 8.28 7.79 2k4pA4 THR 60 HA -0.06 0.30 0.65 -0.75 4.39 4.53 2k4pA4 THR 60 HB -0.02 -0.13 0.25 -0.04 4.32 4.39 2k4pA4 THR 60 HG23 0.00 0.07 0.07 -0.04 1.22 1.32 2k4pA4 GLU 61 H -0.03 0.17 0.18 -0.55 8.60 8.38 2k4pA4 GLU 61 HA -0.06 0.22 0.55 -0.75 4.29 4.25 2k4pA4 GLU 61 HB2 -0.02 -0.01 0.17 -0.04 2.09 2.18 2k4pA4 GLU 61 HB3 -0.02 0.03 -0.03 -0.04 1.99 1.92 2k4pA4 GLU 61 HG2 -0.03 0.01 0.03 -0.04 2.34 2.31 2k4pA4 GLU 61 HG3 -0.03 0.06 0.01 -0.04 2.34 2.33 2k4pA4 GLU 62 H -0.02 0.04 0.01 -0.55 8.60 8.09 2k4pA4 GLU 62 HA -0.01 0.21 0.61 -0.75 4.29 4.34 2k4pA4 GLU 62 HB2 0.01 -0.03 0.10 -0.04 2.09 2.13 2k4pA4 GLU 62 HB3 0.02 0.07 -0.01 -0.04 1.99 2.02 2k4pA4 GLU 62 HG2 -0.00 -0.01 -0.05 -0.04 2.34 2.23 2k4pA4 GLU 62 HG3 0.00 0.03 0.03 -0.04 2.34 2.36 2k4pA4 ASP 63 H -0.01 0.01 -0.19 -0.55 8.40 7.66 2k4pA4 ASP 63 HA 0.13 0.10 0.31 -0.75 4.63 4.42 2k4pA4 ASP 63 HB2 -0.07 -0.11 0.09 -0.04 2.71 2.58 2k4pA4 ASP 63 HB3 -0.09 0.10 -0.06 -0.04 2.70 2.61 2k4pA4 LEU 64 H -0.11 0.16 -0.83 -0.55 8.37 7.04 2k4pA4 LEU 64 HA -0.23 0.04 0.36 -0.75 4.35 3.77 2k4pA4 LEU 64 HB2 -0.11 0.19 0.05 -0.04 1.64 1.74 2k4pA4 LEU 64 HB3 -0.18 -0.08 0.05 -0.04 1.64 1.38 2k4pA4 LEU 64 HG -0.16 0.10 -0.00 -0.04 1.64 1.53 2k4pA4 LEU 64 HD13 -0.08 0.04 0.13 -0.04 0.93 0.98 2k4pA4 LEU 64 HD23 -0.20 -0.01 -0.04 -0.04 0.89 0.60 2k4pA4 GLU 65 H -0.04 0.37 -0.22 -0.55 8.60 8.17 2k4pA4 GLU 65 HA -0.04 0.01 -0.01 -0.75 4.29 3.50 2k4pA4 GLU 65 HB2 0.01 -0.06 -0.02 -0.04 2.09 1.98 2k4pA4 GLU 65 HB3 -0.01 0.01 0.14 -0.04 1.99 2.09 2k4pA4 GLU 65 HG2 0.02 -0.09 0.01 -0.04 2.34 2.23 2k4pA4 GLU 65 HG3 0.03 0.06 -0.08 -0.04 2.34 2.30 2k4pA4 GLU 66 H 0.05 0.27 -0.54 -0.55 8.60 7.83 2k4pA4 GLU 66 HA 0.07 0.05 0.38 -0.75 4.29 4.05 2k4pA4 GLU 66 HB2 0.18 0.09 0.15 -0.04 2.09 2.46 2k4pA4 GLU 66 HB3 0.24 0.03 -0.06 -0.04 1.99 2.16 2k4pA4 GLU 66 HG2 0.08 -0.01 0.04 -0.04 2.34 2.41 2k4pA4 GLU 66 HG3 0.12 -0.06 0.00 -0.04 2.34 2.35 2k4pA4 ALA 67 H 0.07 0.27 -0.32 -0.55 8.40 7.87 2k4pA4 ALA 67 HA 0.15 0.27 0.60 -0.75 4.34 4.61 2k4pA4 ALA 67 HB3 0.14 -0.06 -0.18 -0.04 1.41 1.27 2k4pA4 GLY 68 H 0.03 0.27 -0.75 -0.55 8.43 7.43 2k4pA4 GLY 68 HA2 0.09 0.06 0.23 -0.51 4.01 3.88 2k4pA4 GLY 68 HA3 0.21 0.16 0.79 -0.51 4.01 4.66 2k4pA4 VAL 69 H -0.22 0.41 -0.10 -0.55 8.24 7.77 2k4pA4 VAL 69 HA -0.58 0.04 0.52 -0.75 4.13 3.35 2k4pA4 VAL 69 HB -0.28 -0.08 -0.05 -0.04 2.12 1.66 2k4pA4 VAL 69 HG13 -0.27 -0.04 -0.17 -0.04 0.97 0.46 2k4pA4 VAL 69 HG23 -0.86 0.02 -0.09 -0.04 0.95 -0.02 2k4pA4 GLN 70 H 0.07 0.39 0.07 -0.55 8.47 8.45 2k4pA4 GLN 70 HA -0.00 0.20 0.83 -0.75 4.36 4.63 2k4pA4 GLN 70 HB2 0.03 -0.02 0.19 -0.04 2.15 2.30 2k4pA4 GLN 70 HB3 0.02 0.03 -0.06 -0.04 2.02 1.97 2k4pA4 GLN 70 HG2 0.07 0.08 -0.05 -0.04 2.40 2.45 2k4pA4 GLN 70 HG3 0.10 0.00 0.03 -0.04 2.39 2.48 2k4pA4 GLN 70 HE21 0.03 0.01 0.02 -0.04 6.97 6.99 2k4pA4 GLN 70 HE22 0.03 -0.02 0.02 -0.04 7.69 7.69 2k4pA4 ASP 71 H 0.05 0.15 -0.25 -0.55 8.40 7.81 2k4pA4 ASP 71 HA -0.01 0.33 0.96 -0.75 4.63 5.15 2k4pA4 ASP 71 HB2 0.24 0.02 0.00 -0.04 2.71 2.94 2k4pA4 ASP 71 HB3 -0.27 -0.28 -0.03 -0.04 2.70 2.08 2k4pA4 PRO 72 HA -0.02 0.16 0.47 -0.51 4.44 4.53 2k4pA4 PRO 72 HB2 -0.04 0.08 0.01 -0.04 2.28 2.30 2k4pA4 PRO 72 HB3 -0.03 0.10 0.11 -0.04 2.02 2.16 2k4pA4 PRO 72 HG2 -0.07 -0.06 0.18 -0.04 2.03 2.03 2k4pA4 PRO 72 HG3 -0.04 0.14 0.11 -0.04 2.03 2.20 2k4pA4 PRO 72 HD2 -0.09 0.11 0.27 -0.04 3.68 3.93 2k4pA4 PRO 72 HD3 -0.03 0.27 0.21 -0.04 3.65 4.06 2k4pA4 ALA 73 H -0.12 0.21 0.05 -0.55 8.40 7.99 2k4pA4 ALA 73 HA -0.04 0.14 0.44 -0.75 4.34 4.13 2k4pA4 ALA 73 HB3 -0.10 0.05 0.05 -0.04 1.41 1.36 2k4pA4 HIS 74 H -0.08 -0.02 -0.59 -0.55 8.41 7.17 2k4pA4 HIS 74 HA 0.02 0.21 0.61 -0.75 4.63 4.71 2k4pA4 HIS 74 HB2 0.04 -0.05 -0.00 -0.04 3.26 3.20 2k4pA4 HIS 74 HB3 0.06 0.05 -0.03 -0.04 3.20 3.23 2k4pA4 HIS 74 HD2 0.05 0.10 -0.17 -0.04 6.97 6.90 2k4pA4 HIS 74 HE1 0.06 0.04 -0.03 -0.04 7.75 7.79 2k4pA4 LYS 75 H 0.04 0.36 -0.15 -0.55 8.42 8.11 2k4pA4 LYS 75 HA -0.03 0.08 0.54 -0.75 4.32 4.16 2k4pA4 LYS 75 HB2 -0.01 0.11 0.24 -0.04 1.87 2.17 2k4pA4 LYS 75 HB3 -0.02 -0.03 0.02 -0.04 1.79 1.71 2k4pA4 LYS 75 HG2 -0.06 -0.04 0.04 -0.04 1.46 1.36 2k4pA4 LYS 75 HG3 -0.02 -0.02 -0.03 -0.04 1.46 1.34 2k4pA4 LYS 75 HD2 -0.03 -0.06 0.08 -0.04 1.69 1.63 2k4pA4 LYS 75 HD3 -0.04 0.09 0.11 -0.04 1.68 1.80 2k4pA4 LYS 75 HE2 -0.02 -0.01 -0.13 -0.04 2.99 2.79 2k4pA4 LYS 75 HE3 -0.02 -0.05 -0.06 -0.04 2.99 2.82 2k4pA4 ARG 76 H -0.00 0.46 -0.14 -0.55 8.46 8.23 2k4pA4 ARG 76 HA -0.01 0.08 0.48 -0.75 4.34 4.14 2k4pA4 ARG 76 HB2 -0.01 0.19 0.15 -0.04 1.90 2.18 2k4pA4 ARG 76 HB3 -0.01 0.03 -0.03 -0.04 1.80 1.74 2k4pA4 ARG 76 HG2 -0.01 -0.00 0.03 -0.04 1.67 1.64 2k4pA4 ARG 76 HG3 -0.01 -0.01 0.05 -0.04 1.67 1.66 2k4pA4 ARG 76 HD2 -0.02 -0.01 -0.03 -0.04 3.22 3.13 2k4pA4 ARG 76 HD3 -0.01 0.00 -0.01 -0.04 3.22 3.16 2k4pA4 LEU 77 H 0.01 0.12 -0.60 -0.55 8.37 7.35 2k4pA4 LEU 77 HA -0.03 0.10 0.49 -0.75 4.35 4.15 2k4pA4 LEU 77 HB2 0.02 0.31 0.18 -0.04 1.64 2.12 2k4pA4 LEU 77 HB3 -0.01 0.01 0.05 -0.04 1.64 1.65 2k4pA4 LEU 77 HG -0.10 -0.07 -0.07 -0.04 1.64 1.36 2k4pA4 LEU 77 HD13 -0.04 -0.01 0.03 -0.04 0.93 0.87 2k4pA4 LEU 77 HD23 -0.00 0.01 -0.00 -0.04 0.89 0.85 2k4pA4 LEU 78 H -0.02 0.40 -0.15 -0.55 8.37 8.06 2k4pA4 LEU 78 HA -0.07 0.02 0.30 -0.75 4.35 3.85 2k4pA4 LEU 78 HB2 -0.02 0.15 0.18 -0.04 1.64 1.91 2k4pA4 LEU 78 HB3 0.00 0.07 -0.04 -0.04 1.64 1.63 2k4pA4 LEU 78 HG 0.11 -0.05 -0.00 -0.04 1.64 1.65 2k4pA4 LEU 78 HD13 -0.06 -0.01 -0.02 -0.04 0.93 0.80 2k4pA4 LEU 78 HD23 0.11 0.01 -0.10 -0.04 0.89 0.86 2k4pA4 LEU 79 H -0.01 0.33 -0.32 -0.55 8.37 7.83 2k4pA4 LEU 79 HA 0.03 0.09 0.34 -0.75 4.35 4.06 2k4pA4 LEU 79 HB2 -0.01 0.08 0.08 -0.04 1.64 1.75 2k4pA4 LEU 79 HB3 0.00 -0.01 -0.06 -0.04 1.64 1.54 2k4pA4 LEU 79 HG -0.01 0.04 -0.01 -0.04 1.64 1.62 2k4pA4 LEU 79 HD13 -0.03 -0.03 0.01 -0.04 0.93 0.84 2k4pA4 LEU 79 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.80 2k4pA4 ASP 80 H -0.01 0.30 -0.38 -0.55 8.40 7.76 2k4pA4 ASP 80 HA 0.00 0.02 0.45 -0.75 4.63 4.35 2k4pA4 ASP 80 HB2 -0.02 0.19 0.20 -0.04 2.71 3.04 2k4pA4 ASP 80 HB3 -0.04 0.03 0.00 -0.04 2.70 2.65 2k4pA4 THR 81 H -0.06 0.54 -0.27 -0.55 8.28 7.94 2k4pA4 THR 81 HA -0.16 0.01 0.44 -0.75 4.39 3.93 2k4pA4 THR 81 HB -0.54 0.10 0.00 -0.04 4.32 3.85 2k4pA4 THR 81 HG23 -1.31 -0.04 -0.04 -0.04 1.22 -0.21 2k4pA4 LEU 82 H 0.16 0.39 -0.42 -0.55 8.37 7.95 2k4pA4 LEU 82 HA 0.51 0.03 0.34 -0.75 4.35 4.47 2k4pA4 LEU 82 HB2 0.10 0.21 0.21 -0.04 1.64 2.11 2k4pA4 LEU 82 HB3 0.09 0.03 -0.00 -0.04 1.64 1.72 2k4pA4 LEU 82 HG 0.19 0.15 -0.05 -0.04 1.64 1.90 2k4pA4 LEU 82 HD13 0.00 0.01 -0.05 -0.04 0.93 0.85 2k4pA4 LEU 82 HD23 0.16 0.03 -0.07 -0.04 0.89 0.97 2k4pA4 GLN 83 H 0.09 0.34 -0.07 -0.55 8.47 8.28 2k4pA4 GLN 83 HA 0.06 0.05 0.43 -0.75 4.36 4.15 2k4pA4 GLN 83 HB2 0.03 0.06 0.02 -0.04 2.15 2.22 2k4pA4 GLN 83 HB3 0.03 -0.02 0.08 -0.04 2.02 2.07 2k4pA4 GLN 83 HG2 0.03 0.02 0.02 -0.04 2.40 2.43 2k4pA4 GLN 83 HG3 0.03 0.14 0.11 -0.04 2.39 2.63 2k4pA4 GLN 83 HE21 0.02 0.03 0.01 -0.04 6.97 6.99 2k4pA4 GLN 83 HE22 0.01 -0.04 0.01 -0.04 7.69 7.63 2k4pA4 LEU 84 H 0.07 0.25 -0.50 -0.55 8.37 7.65 2k4pA4 LEU 84 HA 0.03 0.02 0.39 -0.75 4.35 4.04 2k4pA4 LEU 84 HB2 -0.02 0.17 0.14 -0.04 1.64 1.89 2k4pA4 LEU 84 HB3 -0.01 0.05 0.18 -0.04 1.64 1.81 2k4pA4 LEU 84 HG -0.01 -0.01 -0.21 -0.04 1.64 1.37 2k4pA4 LEU 84 HD13 -0.02 -0.01 0.00 -0.04 0.93 0.86 2k4pA4 LEU 84 HD23 -0.13 -0.01 -0.05 -0.04 0.89 0.67 2k4pA4 SER 85 H 0.23 0.51 -0.09 -0.55 8.46 8.56 2k4pA4 SER 85 HA 0.13 0.15 0.75 -0.75 4.49 4.76 2k4pA4 SER 85 HB2 0.29 0.04 0.10 -0.04 3.95 4.34 2k4pA4 SER 85 HB3 0.55 -0.03 0.16 -0.04 3.93 4.57 2k4pA4 LYS 86 H 0.13 0.15 -0.91 -0.55 8.42 7.24 2k4pA4 LYS 86 HA 0.06 -0.03 0.17 -0.75 4.32 3.77 2k4pA4 LYS 86 HB2 0.10 -0.03 -0.46 -0.04 1.87 1.44 2k4pA4 LYS 86 HB3 0.04 -0.01 0.03 -0.04 1.79 1.81 2k4pA4 LYS 86 HG2 0.00 -0.08 0.08 -0.04 1.46 1.43 2k4pA4 LYS 86 HG3 -0.02 0.08 0.14 -0.04 1.46 1.62 2k4pA4 LYS 86 HD2 -0.13 -0.09 -0.08 -0.04 1.69 1.35 2k4pA4 LYS 86 HD3 -0.08 0.03 -0.00 -0.04 1.68 1.59 2k4pA4 LYS 86 HE2 -0.02 -0.05 -0.01 -0.04 2.99 2.86 2k4pA4 LYS 86 HE3 -0.04 -0.02 -0.01 -0.04 2.99 2.87