============================================================================= 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 10.166 17.740 -10.452 -99.200 -91.000 TRP6 11 1.020 9.154 18.274 -12.515 -99.200 -91.000 TYR 20 0.840 -1.010 23.572 -16.569 -99.200 -91.000 HIS 26 0.900 -7.482 11.291 -14.988 -99.200 -91.000 TRP 29 1.040 2.782 13.001 -18.531 -99.200 -91.000 TRP6 29 1.020 4.574 11.956 -19.656 -99.200 -91.000 PHE 34 1.000 7.565 5.784 -18.038 -99.200 -91.000 HIS 53 0.900 1.528 27.772 -17.588 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k4pA16 SER 22 H -0.00 0.04 0.01 -0.55 8.46 7.96 2k4pA16 SER 22 HA -0.00 -0.13 0.22 -0.75 4.49 3.82 2k4pA16 SER 22 HB2 -0.00 -0.02 0.05 -0.04 3.95 3.94 2k4pA16 SER 22 HB3 -0.01 0.03 0.10 -0.04 3.93 4.00 2k4pA16 GLY 23 H 0.00 -0.08 0.11 -0.55 8.43 7.91 2k4pA16 GLY 23 HA2 -0.00 0.29 0.92 -0.51 4.01 4.71 2k4pA16 GLY 23 HA3 -0.00 0.05 0.28 -0.51 4.01 3.83 2k4pA16 LEU 24 H 0.00 -0.02 0.15 -0.55 8.37 7.95 2k4pA16 LEU 24 HA 0.00 0.21 0.61 -0.75 4.35 4.42 2k4pA16 LEU 24 HB2 0.00 0.02 0.22 -0.04 1.64 1.84 2k4pA16 LEU 24 HB3 0.00 0.14 -0.01 -0.04 1.64 1.73 2k4pA16 LEU 24 HG 0.00 -0.08 -0.04 -0.04 1.64 1.48 2k4pA16 LEU 24 HD13 0.00 0.01 -0.01 -0.04 0.93 0.90 2k4pA16 LEU 24 HD23 0.00 0.02 -0.17 -0.04 0.89 0.70 2k4pA16 GLY 25 H 0.01 0.00 -0.03 -0.55 8.43 7.87 2k4pA16 GLY 25 HA2 0.01 0.20 0.67 -0.51 4.01 4.37 2k4pA16 GLY 25 HA3 0.01 0.06 0.35 -0.51 4.01 3.92 2k4pA16 GLU 26 H 0.01 0.28 -0.06 -0.55 8.60 8.29 2k4pA16 GLU 26 HA 0.02 0.15 0.98 -0.75 4.29 4.68 2k4pA16 GLU 26 HB2 0.01 -0.02 -0.11 -0.04 2.09 1.93 2k4pA16 GLU 26 HB3 0.02 0.06 0.17 -0.04 1.99 2.19 2k4pA16 GLU 26 HG2 0.02 -0.06 -0.06 -0.04 2.34 2.21 2k4pA16 GLU 26 HG3 0.01 0.04 0.06 -0.04 2.34 2.41 2k4pA16 ALA 27 H 0.03 0.17 0.02 -0.55 8.40 8.07 2k4pA16 ALA 27 HA 0.05 0.08 0.42 -0.75 4.34 4.13 2k4pA16 ALA 27 HB3 0.03 0.06 0.05 -0.04 1.41 1.51 2k4pA16 GLY 28 H 0.04 0.13 0.14 -0.55 8.43 8.19 2k4pA16 GLY 28 HA2 0.04 0.20 0.50 -0.51 4.01 4.25 2k4pA16 GLY 28 HA3 0.03 0.12 0.34 -0.51 4.01 3.98 2k4pA16 MET 29 H 0.05 0.13 -0.01 -0.55 8.47 8.09 2k4pA16 MET 29 HA 0.08 0.20 0.48 -0.75 4.52 4.53 2k4pA16 MET 29 HB2 0.01 0.10 0.13 -0.04 2.15 2.35 2k4pA16 MET 29 HB3 -0.04 -0.09 0.03 -0.04 2.03 1.88 2k4pA16 MET 29 HG2 0.07 0.05 0.11 -0.04 2.63 2.82 2k4pA16 MET 29 HG3 0.08 -0.14 -0.07 -0.04 2.56 2.39 2k4pA16 MET 29 HE3 0.15 0.00 0.01 -0.04 2.10 2.22 2k4pA16 SER 30 H 0.10 -0.02 -0.93 -0.55 8.46 7.07 2k4pA16 SER 30 HA 0.12 0.09 0.38 -0.75 4.49 4.33 2k4pA16 SER 30 HB2 0.07 0.01 0.03 -0.04 3.95 4.02 2k4pA16 SER 30 HB3 0.07 0.09 0.03 -0.04 3.93 4.07 2k4pA16 ALA 31 H 0.10 0.33 -0.00 -0.55 8.40 8.27 2k4pA16 ALA 31 HA 0.06 0.03 0.35 -0.75 4.34 4.02 2k4pA16 ALA 31 HB3 0.07 0.06 0.06 -0.04 1.41 1.56 2k4pA16 TRP 32 H 0.28 0.09 -0.82 -0.55 7.97 6.97 2k4pA16 TRP 32 HA 0.01 0.10 0.31 -0.75 4.62 4.29 2k4pA16 TRP 32 HB2 0.02 0.03 0.05 -0.04 3.23 3.29 2k4pA16 TRP 32 HB3 0.02 0.20 0.02 -0.04 3.23 3.44 2k4pA16 TRP 32 HD1 0.01 -0.00 0.02 -0.04 7.22 7.21 2k4pA16 TRP 32 HE1 0.00 0.16 0.02 -0.04 10.20 10.34 2k4pA16 TRP 32 HE3 0.01 0.04 -0.13 -0.04 7.59 7.48 2k4pA16 TRP 32 HZ2 -0.02 0.10 -0.52 -0.04 7.44 6.95 2k4pA16 TRP 32 HZ3 -0.04 -0.03 -0.08 -0.04 7.13 6.94 2k4pA16 TRP 32 HH2 -0.06 0.03 -0.11 -0.04 7.19 7.02 2k4pA16 LEU 33 H 0.23 0.58 -0.21 -0.55 8.37 8.42 2k4pA16 LEU 33 HA -0.30 0.14 0.48 -0.75 4.35 3.92 2k4pA16 LEU 33 HB2 0.10 0.15 0.07 -0.04 1.64 1.93 2k4pA16 LEU 33 HB3 0.02 -0.27 -0.47 -0.04 1.64 0.88 2k4pA16 LEU 33 HG 0.42 0.02 -0.09 -0.04 1.64 1.95 2k4pA16 LEU 33 HD13 0.28 0.02 0.05 -0.04 0.93 1.24 2k4pA16 LEU 33 HD23 0.14 -0.02 -0.14 -0.04 0.89 0.83 2k4pA16 ARG 34 H 0.00 0.38 -0.39 -0.55 8.46 7.90 2k4pA16 ARG 34 HA -0.03 -0.10 0.48 -0.75 4.34 3.93 2k4pA16 ARG 34 HB2 0.00 0.28 0.15 -0.04 1.90 2.30 2k4pA16 ARG 34 HB3 -0.01 0.01 0.13 -0.04 1.80 1.88 2k4pA16 ARG 34 HG2 0.03 0.03 -0.04 -0.04 1.67 1.65 2k4pA16 ARG 34 HG3 0.03 -0.02 -0.00 -0.04 1.67 1.63 2k4pA16 ARG 34 HD2 0.00 0.06 0.04 -0.04 3.22 3.28 2k4pA16 ARG 34 HD3 0.01 -0.13 -0.02 -0.04 3.22 3.03 2k4pA16 ALA 35 H -0.16 0.28 -0.65 -0.55 8.40 7.32 2k4pA16 ALA 35 HA -0.09 0.12 0.55 -0.75 4.34 4.17 2k4pA16 ALA 35 HB3 -0.19 0.05 0.04 -0.04 1.41 1.27 2k4pA16 ILE 36 H -0.20 0.19 -0.26 -0.55 8.25 7.43 2k4pA16 ILE 36 HA -0.11 0.25 0.84 -0.75 4.18 4.40 2k4pA16 ILE 36 HB -0.13 -0.02 0.05 -0.04 1.89 1.75 2k4pA16 ILE 36 HG12 -0.50 0.07 -0.02 -0.04 1.49 1.00 2k4pA16 ILE 36 HG13 -0.24 0.13 0.05 -0.04 1.21 1.10 2k4pA16 ILE 36 HG23 -0.20 0.02 -0.10 -0.04 0.93 0.60 2k4pA16 ILE 36 HD13 -0.23 -0.02 -0.12 -0.04 0.88 0.46 2k4pA16 GLY 37 H -0.08 0.10 -0.21 -0.55 8.43 7.69 2k4pA16 GLY 37 HA2 -0.03 -0.04 0.34 -0.51 4.01 3.76 2k4pA16 GLY 37 HA3 -0.03 0.12 0.42 -0.51 4.01 4.01 2k4pA16 LEU 38 H -0.05 0.45 0.03 -0.55 8.37 8.26 2k4pA16 LEU 38 HA -0.02 0.19 0.71 -0.75 4.35 4.48 2k4pA16 LEU 38 HB2 -0.07 0.08 -0.24 -0.04 1.64 1.37 2k4pA16 LEU 38 HB3 -0.01 -0.05 0.09 -0.04 1.64 1.62 2k4pA16 LEU 38 HG -0.11 0.03 0.10 -0.04 1.64 1.62 2k4pA16 LEU 38 HD13 -0.00 0.03 -0.07 -0.04 0.93 0.84 2k4pA16 LEU 38 HD23 -0.19 -0.03 0.03 -0.04 0.89 0.66 2k4pA16 GLU 39 H -0.00 0.20 -0.05 -0.55 8.60 8.20 2k4pA16 GLU 39 HA 0.07 0.12 0.38 -0.75 4.29 4.11 2k4pA16 GLU 39 HB2 0.04 0.01 0.05 -0.04 2.09 2.15 2k4pA16 GLU 39 HB3 0.02 0.01 -0.06 -0.04 1.99 1.93 2k4pA16 GLU 39 HG2 0.00 0.05 -0.05 -0.04 2.34 2.31 2k4pA16 GLU 39 HG3 0.00 -0.03 -0.17 -0.04 2.34 2.10 2k4pA16 ARG 40 H -0.00 0.09 -0.59 -0.55 8.46 7.41 2k4pA16 ARG 40 HA -0.04 0.09 0.35 -0.75 4.34 3.98 2k4pA16 ARG 40 HB2 -0.15 0.06 0.02 -0.04 1.90 1.79 2k4pA16 ARG 40 HB3 -0.06 0.01 0.02 -0.04 1.80 1.73 2k4pA16 ARG 40 HG2 -0.03 -0.09 -0.09 -0.04 1.67 1.41 2k4pA16 ARG 40 HG3 -0.20 0.06 -0.24 -0.04 1.67 1.25 2k4pA16 ARG 40 HD2 -0.16 0.02 -0.07 -0.04 3.22 2.96 2k4pA16 ARG 40 HD3 -0.07 0.01 -0.03 -0.04 3.22 3.08 2k4pA16 TYR 41 H 0.11 0.46 -0.44 -0.55 8.29 7.86 2k4pA16 TYR 41 HA 0.01 0.18 0.64 -0.75 4.56 4.64 2k4pA16 TYR 41 HB2 -0.05 0.15 0.07 -0.04 3.06 3.18 2k4pA16 TYR 41 HB3 0.01 -0.01 0.05 -0.04 2.98 2.98 2k4pA16 TYR 41 HD2 -0.13 0.03 -0.07 -0.04 7.15 6.93 2k4pA16 TYR 41 HE2 -0.20 0.07 -0.27 -0.04 6.85 6.41 2k4pA16 GLU 42 H 0.09 0.50 -0.49 -0.55 8.60 8.15 2k4pA16 GLU 42 HA 0.15 0.06 0.34 -0.75 4.29 4.10 2k4pA16 GLU 42 HB2 0.09 0.08 0.22 -0.04 2.09 2.45 2k4pA16 GLU 42 HB3 0.06 -0.06 0.18 -0.04 1.99 2.13 2k4pA16 GLU 42 HG2 0.11 -0.05 -0.19 -0.04 2.34 2.17 2k4pA16 GLU 42 HG3 0.11 -0.05 -0.07 -0.04 2.34 2.29 2k4pA16 GLU 43 H 0.06 0.25 -0.05 -0.55 8.60 8.31 2k4pA16 GLU 43 HA 0.08 -0.02 0.34 -0.75 4.29 3.95 2k4pA16 GLU 43 HB2 0.02 0.01 0.10 -0.04 2.09 2.18 2k4pA16 GLU 43 HB3 0.02 0.12 -0.09 -0.04 1.99 2.00 2k4pA16 GLU 43 HG2 0.02 -0.04 0.03 -0.04 2.34 2.31 2k4pA16 GLU 43 HG3 -0.01 0.05 0.01 -0.04 2.34 2.34 2k4pA16 GLY 44 H 0.11 0.02 -0.88 -0.55 8.43 7.14 2k4pA16 GLY 44 HA2 0.15 0.06 0.41 -0.51 4.01 4.12 2k4pA16 GLY 44 HA3 0.22 0.10 0.30 -0.51 4.01 4.12 2k4pA16 LEU 45 H 0.20 0.52 -0.10 -0.55 8.37 8.45 2k4pA16 LEU 45 HA 0.43 0.19 0.75 -0.75 4.35 4.96 2k4pA16 LEU 45 HB2 0.24 0.03 0.04 -0.04 1.64 1.91 2k4pA16 LEU 45 HB3 0.34 -0.08 0.06 -0.04 1.64 1.91 2k4pA16 LEU 45 HG 0.16 0.02 -0.14 -0.04 1.64 1.64 2k4pA16 LEU 45 HD13 0.15 -0.02 -0.05 -0.04 0.93 0.97 2k4pA16 LEU 45 HD23 -0.18 -0.01 -0.03 -0.04 0.89 0.63 2k4pA16 VAL 46 H 0.18 0.51 -0.03 -0.55 8.24 8.34 2k4pA16 VAL 46 HA 0.12 -0.14 0.31 -0.75 4.13 3.67 2k4pA16 VAL 46 HB 0.10 0.06 0.04 -0.04 2.12 2.28 2k4pA16 VAL 46 HG13 0.06 -0.02 -0.02 -0.04 0.97 0.95 2k4pA16 VAL 46 HG23 0.11 -0.04 -0.19 -0.04 0.95 0.79 2k4pA16 HIS 47 H 0.19 0.51 -0.31 -0.55 8.41 8.26 2k4pA16 HIS 47 HA -0.00 0.09 0.64 -0.75 4.63 4.61 2k4pA16 HIS 47 HB2 0.03 -0.06 0.09 -0.04 3.26 3.28 2k4pA16 HIS 47 HB3 0.04 0.13 0.16 -0.04 3.20 3.49 2k4pA16 HIS 47 HD2 0.02 0.04 0.07 -0.04 6.97 7.05 2k4pA16 HIS 47 HE1 -0.01 -0.02 -0.01 -0.04 7.75 7.67 2k4pA16 ASN 48 H -0.06 0.03 -0.66 -0.55 8.53 7.30 2k4pA16 ASN 48 HA -0.18 0.12 0.50 -0.75 4.76 4.44 2k4pA16 ASN 48 HB2 0.06 0.24 -0.24 -0.04 2.88 2.89 2k4pA16 ASN 48 HB3 0.07 -0.03 -0.13 -0.04 2.79 2.66 2k4pA16 ASN 48 HD21 0.48 -0.02 -0.21 -0.04 7.03 7.25 2k4pA16 ASN 48 HD22 0.20 -0.07 -0.13 -0.04 7.74 7.70 2k4pA16 GLY 49 H -0.24 0.11 0.11 -0.55 8.43 7.86 2k4pA16 GLY 49 HA2 -0.39 -0.01 0.29 -0.51 4.01 3.39 2k4pA16 GLY 49 HA3 -0.71 0.23 0.80 -0.51 4.01 3.82 2k4pA16 TRP 50 H -0.08 0.22 0.24 -0.55 7.97 7.80 2k4pA16 TRP 50 HA -0.01 0.12 0.79 -0.75 4.62 4.77 2k4pA16 TRP 50 HB2 0.02 0.06 -0.03 -0.04 3.23 3.23 2k4pA16 TRP 50 HB3 -0.01 -0.05 0.16 -0.04 3.23 3.28 2k4pA16 TRP 50 HD1 0.03 0.04 0.03 -0.04 7.22 7.28 2k4pA16 TRP 50 HE1 0.02 0.08 -0.15 -0.04 10.20 10.11 2k4pA16 TRP 50 HE3 0.06 -0.22 -0.10 -0.04 7.59 7.29 2k4pA16 TRP 50 HZ2 0.03 -0.03 -0.06 -0.04 7.44 7.34 2k4pA16 TRP 50 HZ3 0.14 0.14 -0.19 -0.04 7.13 7.17 2k4pA16 TRP 50 HH2 0.07 -0.01 -0.06 -0.04 7.19 7.14 2k4pA16 ASP 51 H -0.02 0.23 -0.03 -0.55 8.40 8.03 2k4pA16 ASP 51 HA 0.07 0.17 0.84 -0.75 4.63 4.95 2k4pA16 ASP 51 HB2 0.03 -0.04 0.20 -0.04 2.71 2.85 2k4pA16 ASP 51 HB3 0.03 0.08 0.16 -0.04 2.70 2.93 2k4pA16 ASP 52 H 0.06 0.06 -0.40 -0.55 8.40 7.57 2k4pA16 ASP 52 HA -0.00 0.29 0.91 -0.75 4.63 5.07 2k4pA16 ASP 52 HB2 0.08 -0.08 -0.05 -0.04 2.71 2.62 2k4pA16 ASP 52 HB3 0.04 0.07 0.11 -0.04 2.70 2.88 2k4pA16 LEU 53 H 0.01 0.07 -0.13 -0.55 8.37 7.77 2k4pA16 LEU 53 HA -0.29 0.12 0.33 -0.75 4.35 3.75 2k4pA16 LEU 53 HB2 -0.08 0.01 -0.57 -0.04 1.64 0.96 2k4pA16 LEU 53 HB3 -0.15 0.12 0.12 -0.04 1.64 1.69 2k4pA16 LEU 53 HG -0.36 -0.06 -0.04 -0.04 1.64 1.14 2k4pA16 LEU 53 HD13 -0.02 0.01 -0.40 -0.04 0.93 0.48 2k4pA16 LEU 53 HD23 -0.51 0.04 -0.07 -0.04 0.89 0.31 2k4pA16 GLU 54 H -0.02 0.71 0.35 -0.55 8.60 9.09 2k4pA16 GLU 54 HA -0.05 0.14 0.35 -0.75 4.29 3.97 2k4pA16 GLU 54 HB2 0.04 0.08 0.17 -0.04 2.09 2.35 2k4pA16 GLU 54 HB3 0.05 0.02 -0.07 -0.04 1.99 1.95 2k4pA16 GLU 54 HG2 -0.02 0.04 0.05 -0.04 2.34 2.37 2k4pA16 GLU 54 HG3 -0.01 0.01 0.08 -0.04 2.34 2.38 2k4pA16 PHE 55 H 0.23 0.04 -0.46 -0.55 8.34 7.60 2k4pA16 PHE 55 HA 0.07 0.15 0.38 -0.75 4.62 4.47 2k4pA16 PHE 55 HB2 0.02 -0.12 -0.01 -0.04 3.15 3.00 2k4pA16 PHE 55 HB3 0.15 0.12 -0.09 -0.04 3.06 3.19 2k4pA16 PHE 55 HD2 -0.02 -0.01 -0.03 -0.04 7.28 7.19 2k4pA16 PHE 55 HE2 -0.04 0.02 -0.01 -0.04 7.38 7.30 2k4pA16 PHE 55 HZ -0.03 0.02 -0.01 -0.04 7.32 7.25 2k4pA16 LEU 56 H 0.20 -0.04 -0.40 -0.55 8.37 7.59 2k4pA16 LEU 56 HA 0.13 0.05 0.41 -0.75 4.35 4.19 2k4pA16 LEU 56 HB2 0.14 -0.12 0.14 -0.04 1.64 1.75 2k4pA16 LEU 56 HB3 -0.25 0.16 0.11 -0.04 1.64 1.62 2k4pA16 LEU 56 HG -0.37 -0.01 0.11 -0.04 1.64 1.33 2k4pA16 LEU 56 HD13 -0.11 -0.01 0.04 -0.04 0.93 0.81 2k4pA16 LEU 56 HD23 -0.70 0.02 -0.21 -0.04 0.89 -0.04 2k4pA16 SER 57 H -0.05 0.31 -0.70 -0.55 8.46 7.48 2k4pA16 SER 57 HA -0.08 0.06 0.40 -0.75 4.49 4.11 2k4pA16 SER 57 HB2 -0.05 0.01 0.09 -0.04 3.95 3.96 2k4pA16 SER 57 HB3 -0.09 0.02 0.13 -0.04 3.93 3.95 2k4pA16 ASP 58 H -0.00 0.36 -0.47 -0.55 8.40 7.74 2k4pA16 ASP 58 HA -0.04 0.18 0.81 -0.75 4.63 4.83 2k4pA16 ASP 58 HB2 -0.10 -0.02 0.01 -0.04 2.71 2.56 2k4pA16 ASP 58 HB3 -0.01 0.03 0.02 -0.04 2.70 2.69 2k4pA16 ILE 59 H -0.12 0.18 -0.31 -0.55 8.25 7.46 2k4pA16 ILE 59 HA -0.16 -0.08 0.36 -0.75 4.18 3.54 2k4pA16 ILE 59 HB -1.01 -0.05 0.16 -0.04 1.89 0.96 2k4pA16 ILE 59 HG12 -0.45 0.10 -0.07 -0.04 1.49 1.03 2k4pA16 ILE 59 HG13 -1.31 -0.06 -0.01 -0.04 1.21 -0.21 2k4pA16 ILE 59 HG23 -0.28 0.00 -0.06 -0.04 0.93 0.55 2k4pA16 ILE 59 HD13 -1.09 -0.00 -0.14 -0.04 0.88 -0.40 2k4pA16 THR 60 H -0.07 -0.02 0.17 -0.55 8.28 7.81 2k4pA16 THR 60 HA -0.04 0.32 0.69 -0.75 4.39 4.61 2k4pA16 THR 60 HB -0.00 -0.13 0.25 -0.04 4.32 4.39 2k4pA16 THR 60 HG23 0.03 0.07 0.05 -0.04 1.22 1.33 2k4pA16 GLU 61 H -0.02 0.18 0.19 -0.55 8.60 8.40 2k4pA16 GLU 61 HA -0.05 0.22 0.55 -0.75 4.29 4.25 2k4pA16 GLU 61 HB2 -0.02 -0.01 0.17 -0.04 2.09 2.19 2k4pA16 GLU 61 HB3 -0.02 0.03 -0.03 -0.04 1.99 1.93 2k4pA16 GLU 61 HG2 -0.02 0.00 0.02 -0.04 2.34 2.30 2k4pA16 GLU 61 HG3 -0.03 0.06 0.02 -0.04 2.34 2.35 2k4pA16 GLU 62 H -0.01 0.05 0.02 -0.55 8.60 8.12 2k4pA16 GLU 62 HA -0.00 0.20 0.60 -0.75 4.29 4.33 2k4pA16 GLU 62 HB2 0.02 -0.03 0.11 -0.04 2.09 2.14 2k4pA16 GLU 62 HB3 0.03 0.06 -0.02 -0.04 1.99 2.01 2k4pA16 GLU 62 HG2 0.00 -0.01 -0.03 -0.04 2.34 2.26 2k4pA16 GLU 62 HG3 0.01 0.03 0.02 -0.04 2.34 2.37 2k4pA16 ASP 63 H 0.00 0.00 -0.24 -0.55 8.40 7.62 2k4pA16 ASP 63 HA 0.13 0.10 0.33 -0.75 4.63 4.43 2k4pA16 ASP 63 HB2 -0.05 -0.09 0.09 -0.04 2.71 2.62 2k4pA16 ASP 63 HB3 -0.03 0.10 -0.06 -0.04 2.70 2.67 2k4pA16 LEU 64 H -0.08 0.19 -0.71 -0.55 8.37 7.22 2k4pA16 LEU 64 HA -0.17 0.04 0.33 -0.75 4.35 3.79 2k4pA16 LEU 64 HB2 -0.08 0.18 0.06 -0.04 1.64 1.76 2k4pA16 LEU 64 HB3 -0.14 -0.08 0.06 -0.04 1.64 1.44 2k4pA16 LEU 64 HG -0.14 0.11 0.04 -0.04 1.64 1.62 2k4pA16 LEU 64 HD13 -0.07 0.03 0.16 -0.04 0.93 1.01 2k4pA16 LEU 64 HD23 -0.18 -0.01 -0.02 -0.04 0.89 0.64 2k4pA16 GLU 65 H -0.00 0.33 -0.30 -0.55 8.60 8.08 2k4pA16 GLU 65 HA 0.02 0.03 0.04 -0.75 4.29 3.63 2k4pA16 GLU 65 HB2 0.02 0.18 0.17 -0.04 2.09 2.42 2k4pA16 GLU 65 HB3 0.04 -0.02 -0.11 -0.04 1.99 1.85 2k4pA16 GLU 65 HG2 0.02 -0.03 -0.16 -0.04 2.34 2.13 2k4pA16 GLU 65 HG3 0.00 0.01 0.06 -0.04 2.34 2.37 2k4pA16 GLU 66 H 0.08 0.27 -0.30 -0.55 8.60 8.10 2k4pA16 GLU 66 HA 0.09 0.04 0.34 -0.75 4.29 4.00 2k4pA16 GLU 66 HB2 0.19 0.14 0.15 -0.04 2.09 2.53 2k4pA16 GLU 66 HB3 0.19 0.02 -0.04 -0.04 1.99 2.12 2k4pA16 GLU 66 HG2 0.08 -0.02 0.02 -0.04 2.34 2.38 2k4pA16 GLU 66 HG3 0.11 -0.06 0.00 -0.04 2.34 2.35 2k4pA16 ALA 67 H 0.13 0.22 -0.62 -0.55 8.40 7.58 2k4pA16 ALA 67 HA 0.20 0.26 0.70 -0.75 4.34 4.74 2k4pA16 ALA 67 HB3 0.23 -0.06 -0.16 -0.04 1.41 1.38 2k4pA16 GLY 68 H 0.11 0.45 -0.47 -0.55 8.43 7.97 2k4pA16 GLY 68 HA2 0.14 0.04 0.28 -0.51 4.01 3.96 2k4pA16 GLY 68 HA3 0.24 0.15 0.83 -0.51 4.01 4.72 2k4pA16 VAL 69 H 0.02 0.42 -0.09 -0.55 8.24 8.04 2k4pA16 VAL 69 HA -0.42 0.02 0.49 -0.75 4.13 3.47 2k4pA16 VAL 69 HB -0.16 -0.09 -0.04 -0.04 2.12 1.79 2k4pA16 VAL 69 HG13 -0.34 -0.04 -0.16 -0.04 0.97 0.39 2k4pA16 VAL 69 HG23 -0.31 0.02 -0.06 -0.04 0.95 0.56 2k4pA16 GLN 70 H 0.08 0.41 0.12 -0.55 8.47 8.54 2k4pA16 GLN 70 HA 0.00 0.20 0.82 -0.75 4.36 4.62 2k4pA16 GLN 70 HB2 0.03 -0.02 0.19 -0.04 2.15 2.31 2k4pA16 GLN 70 HB3 0.04 0.02 -0.05 -0.04 2.02 1.99 2k4pA16 GLN 70 HG2 0.09 0.08 -0.02 -0.04 2.40 2.51 2k4pA16 GLN 70 HG3 0.11 -0.00 0.06 -0.04 2.39 2.51 2k4pA16 GLN 70 HE21 0.05 0.03 0.01 -0.04 6.97 7.02 2k4pA16 GLN 70 HE22 0.04 -0.02 0.02 -0.04 7.69 7.69 2k4pA16 ASP 71 H -0.01 0.15 -0.29 -0.55 8.40 7.70 2k4pA16 ASP 71 HA -0.05 0.33 0.96 -0.75 4.63 5.11 2k4pA16 ASP 71 HB2 0.05 0.02 0.01 -0.04 2.71 2.75 2k4pA16 ASP 71 HB3 -0.48 -0.28 -0.03 -0.04 2.70 1.87 2k4pA16 PRO 72 HA -0.04 0.16 0.47 -0.51 4.44 4.51 2k4pA16 PRO 72 HB2 -0.05 0.08 0.01 -0.04 2.28 2.28 2k4pA16 PRO 72 HB3 -0.04 0.10 0.11 -0.04 2.02 2.15 2k4pA16 PRO 72 HG2 -0.09 -0.06 0.18 -0.04 2.03 2.01 2k4pA16 PRO 72 HG3 -0.05 0.14 0.11 -0.04 2.03 2.19 2k4pA16 PRO 72 HD2 -0.14 0.10 0.27 -0.04 3.68 3.88 2k4pA16 PRO 72 HD3 -0.06 0.27 0.21 -0.04 3.65 4.03 2k4pA16 ALA 73 H -0.14 0.21 0.05 -0.55 8.40 7.96 2k4pA16 ALA 73 HA -0.04 0.15 0.44 -0.75 4.34 4.13 2k4pA16 ALA 73 HB3 -0.08 0.05 0.05 -0.04 1.41 1.39 2k4pA16 HIS 74 H -0.14 -0.02 -0.59 -0.55 8.41 7.12 2k4pA16 HIS 74 HA -0.06 0.20 0.61 -0.75 4.63 4.62 2k4pA16 HIS 74 HB2 -0.13 -0.04 -0.00 -0.04 3.26 3.04 2k4pA16 HIS 74 HB3 -0.26 0.05 -0.01 -0.04 3.20 2.92 2k4pA16 HIS 74 HD2 0.01 0.09 -0.24 -0.04 6.97 6.78 2k4pA16 HIS 74 HE1 0.20 0.05 -0.02 -0.04 7.75 7.93 2k4pA16 LYS 75 H -0.01 0.37 -0.16 -0.55 8.42 8.07 2k4pA16 LYS 75 HA -0.05 0.08 0.52 -0.75 4.32 4.11 2k4pA16 LYS 75 HB2 -0.03 0.12 0.25 -0.04 1.87 2.17 2k4pA16 LYS 75 HB3 -0.03 -0.03 0.01 -0.04 1.79 1.70 2k4pA16 LYS 75 HG2 -0.06 -0.04 0.07 -0.04 1.46 1.39 2k4pA16 LYS 75 HG3 -0.04 0.00 -0.01 -0.04 1.46 1.37 2k4pA16 LYS 75 HD2 -0.03 -0.05 0.08 -0.04 1.69 1.65 2k4pA16 LYS 75 HD3 -0.03 0.05 0.09 -0.04 1.68 1.75 2k4pA16 LYS 75 HE2 -0.03 0.01 -0.11 -0.04 2.99 2.82 2k4pA16 LYS 75 HE3 -0.02 -0.05 -0.05 -0.04 2.99 2.83 2k4pA16 ARG 76 H -0.02 0.43 -0.16 -0.55 8.46 8.16 2k4pA16 ARG 76 HA -0.02 0.09 0.49 -0.75 4.34 4.14 2k4pA16 ARG 76 HB2 -0.02 0.03 0.10 -0.04 1.90 1.96 2k4pA16 ARG 76 HB3 -0.02 0.03 0.03 -0.04 1.80 1.80 2k4pA16 ARG 76 HG2 -0.02 -0.01 -0.01 -0.04 1.67 1.59 2k4pA16 ARG 76 HG3 -0.02 0.01 -0.03 -0.04 1.67 1.58 2k4pA16 ARG 76 HD2 -0.02 -0.02 0.09 -0.04 3.22 3.23 2k4pA16 ARG 76 HD3 -0.02 -0.01 0.03 -0.04 3.22 3.18 2k4pA16 LEU 77 H -0.01 0.09 -0.68 -0.55 8.37 7.22 2k4pA16 LEU 77 HA -0.04 0.10 0.48 -0.75 4.35 4.14 2k4pA16 LEU 77 HB2 0.01 0.19 0.24 -0.04 1.64 2.05 2k4pA16 LEU 77 HB3 -0.05 -0.03 0.00 -0.04 1.64 1.52 2k4pA16 LEU 77 HG -0.02 0.05 0.02 -0.04 1.64 1.64 2k4pA16 LEU 77 HD13 -0.08 -0.01 0.02 -0.04 0.93 0.82 2k4pA16 LEU 77 HD23 0.00 -0.03 0.03 -0.04 0.89 0.85 2k4pA16 LEU 78 H -0.03 0.42 -0.08 -0.55 8.37 8.13 2k4pA16 LEU 78 HA -0.00 0.01 0.33 -0.75 4.35 3.94 2k4pA16 LEU 78 HB2 -0.03 0.12 0.17 -0.04 1.64 1.86 2k4pA16 LEU 78 HB3 0.01 0.08 -0.07 -0.04 1.64 1.62 2k4pA16 LEU 78 HG 0.16 -0.05 0.01 -0.04 1.64 1.72 2k4pA16 LEU 78 HD13 -0.06 0.03 0.01 -0.04 0.93 0.86 2k4pA16 LEU 78 HD23 0.05 0.01 -0.06 -0.04 0.89 0.85 2k4pA16 LEU 79 H -0.01 0.31 -0.31 -0.55 8.37 7.82 2k4pA16 LEU 79 HA 0.01 0.08 0.29 -0.75 4.35 3.98 2k4pA16 LEU 79 HB2 -0.01 0.07 0.05 -0.04 1.64 1.70 2k4pA16 LEU 79 HB3 -0.01 0.00 -0.06 -0.04 1.64 1.54 2k4pA16 LEU 79 HG -0.02 0.02 0.01 -0.04 1.64 1.61 2k4pA16 LEU 79 HD13 -0.03 -0.03 0.01 -0.04 0.93 0.84 2k4pA16 LEU 79 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.80 2k4pA16 ASP 80 H -0.02 0.27 -0.60 -0.55 8.40 7.51 2k4pA16 ASP 80 HA -0.00 0.05 0.57 -0.75 4.63 4.49 2k4pA16 ASP 80 HB2 -0.03 0.16 0.17 -0.04 2.71 2.97 2k4pA16 ASP 80 HB3 -0.05 0.03 0.04 -0.04 2.70 2.68 2k4pA16 THR 81 H -0.06 0.66 0.06 -0.55 8.28 8.38 2k4pA16 THR 81 HA -0.18 0.00 0.38 -0.75 4.39 3.84 2k4pA16 THR 81 HB -0.48 0.04 -0.01 -0.04 4.32 3.83 2k4pA16 THR 81 HG23 -1.18 -0.03 -0.01 -0.04 1.22 -0.05 2k4pA16 LEU 82 H 0.15 0.52 -0.41 -0.55 8.37 8.08 2k4pA16 LEU 82 HA 0.46 0.01 0.36 -0.75 4.35 4.43 2k4pA16 LEU 82 HB2 0.10 0.13 0.09 -0.04 1.64 1.91 2k4pA16 LEU 82 HB3 0.09 0.02 -0.03 -0.04 1.64 1.68 2k4pA16 LEU 82 HG 0.21 0.13 -0.11 -0.04 1.64 1.82 2k4pA16 LEU 82 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.80 2k4pA16 LEU 82 HD23 0.12 0.02 -0.11 -0.04 0.89 0.88 2k4pA16 GLN 83 H 0.07 0.29 -0.15 -0.55 8.47 8.13 2k4pA16 GLN 83 HA 0.05 0.05 0.34 -0.75 4.36 4.04 2k4pA16 GLN 83 HB2 0.02 -0.05 0.03 -0.04 2.15 2.11 2k4pA16 GLN 83 HB3 0.02 -0.02 0.09 -0.04 2.02 2.07 2k4pA16 GLN 83 HG2 0.02 0.16 0.24 -0.04 2.40 2.78 2k4pA16 GLN 83 HG3 0.01 0.16 0.04 -0.04 2.39 2.56 2k4pA16 GLN 83 HE21 -0.00 0.05 -0.01 -0.04 6.97 6.96 2k4pA16 GLN 83 HE22 -0.00 -0.06 -0.01 -0.04 7.69 7.57 2k4pA16 LEU 84 H 0.05 0.30 -0.51 -0.55 8.37 7.67 2k4pA16 LEU 84 HA 0.01 -0.01 0.38 -0.75 4.35 3.98 2k4pA16 LEU 84 HB2 -0.04 0.16 0.09 -0.04 1.64 1.81 2k4pA16 LEU 84 HB3 -0.04 0.04 0.12 -0.04 1.64 1.72 2k4pA16 LEU 84 HG -0.02 -0.03 -0.01 -0.04 1.64 1.54 2k4pA16 LEU 84 HD13 -0.05 -0.02 -0.04 -0.04 0.93 0.79 2k4pA16 LEU 84 HD23 -0.10 -0.01 -0.06 -0.04 0.89 0.67 2k4pA16 SER 85 H 0.16 0.48 -0.11 -0.55 8.46 8.44 2k4pA16 SER 85 HA 0.11 0.03 0.47 -0.75 4.49 4.34 2k4pA16 SER 85 HB2 0.30 -0.08 0.11 -0.04 3.95 4.23 2k4pA16 SER 85 HB3 0.34 -0.04 0.12 -0.04 3.93 4.30 2k4pA16 LYS 86 H 0.06 0.55 0.06 -0.55 8.42 8.54 2k4pA16 LYS 86 HA 0.05 0.18 0.46 -0.75 4.32 4.26 2k4pA16 LYS 86 HB2 0.04 0.30 0.01 -0.04 1.87 2.18 2k4pA16 LYS 86 HB3 0.03 -0.06 0.10 -0.04 1.79 1.81 2k4pA16 LYS 86 HG2 0.03 -0.00 0.04 -0.04 1.46 1.48 2k4pA16 LYS 86 HG3 0.02 0.00 0.03 -0.04 1.46 1.48 2k4pA16 LYS 86 HD2 0.02 -0.02 0.03 -0.04 1.69 1.68 2k4pA16 LYS 86 HD3 0.02 -0.03 0.04 -0.04 1.68 1.67 2k4pA16 LYS 86 HE2 0.01 -0.00 0.02 -0.04 2.99 2.98 2k4pA16 LYS 86 HE3 0.01 -0.00 0.02 -0.04 2.99 2.98