============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 7 1.000 -4.493 2.688 13.482 -99.200 -91.000 TYR 10 0.840 -1.901 1.261 7.982 -99.200 -91.000 HIS 16 0.900 -3.088 -10.606 10.062 -99.200 -91.000 HIS 19 0.900 1.786 -12.630 15.039 -99.200 -91.000 PHE 29 1.000 -1.078 -3.666 4.398 -99.200 -91.000 TYR 39 0.840 -5.863 4.449 6.019 -99.200 -91.000 TYR 43 0.840 -4.345 3.626 -2.981 -99.200 -91.000 TYR 44 0.840 5.576 3.420 1.975 -99.200 -91.000 HIS 45 0.900 2.552 1.217 5.423 -99.200 -91.000 TYR 50 0.840 0.257 -5.927 -4.716 -99.200 -91.000 TYR 63 0.840 4.442 1.779 -4.686 -99.200 -91.000 HIS 94 0.900 18.971 -3.046 -14.123 -99.200 -91.000 HIS 95 0.900 15.921 -8.724 -14.776 -99.200 -91.000 HIS 96 0.900 16.743 -4.413 -22.040 -99.200 -91.000 HIS 97 0.900 14.051 -11.319 -23.000 -99.200 -91.000 HIS 98 0.900 20.049 -12.216 -19.015 -99.200 -91.000 HIS 99 0.900 13.784 -17.381 -25.310 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kcvA19 GLU 1 HA 0.02 -0.11 0.24 -0.75 4.29 3.69 2kcvA19 GLU 1 HB2 0.04 -0.00 0.07 -0.04 2.09 2.17 2kcvA19 GLU 1 HB3 0.05 -0.02 -0.02 -0.04 1.99 1.96 2kcvA19 GLU 1 HG2 0.06 -0.03 0.01 -0.04 2.34 2.33 2kcvA19 GLU 1 HG3 0.03 -0.01 0.04 -0.04 2.34 2.37 2kcvA19 ASP 2 H 0.01 0.05 0.11 -0.55 8.40 8.02 2kcvA19 ASP 2 HA -0.01 0.21 0.67 -0.75 4.63 4.75 2kcvA19 ASP 2 HB2 -0.00 -0.05 0.13 -0.04 2.71 2.74 2kcvA19 ASP 2 HB3 -0.01 -0.01 0.11 -0.04 2.70 2.75 2kcvA19 PRO 3 HA -0.04 0.02 0.30 -0.51 4.44 4.21 2kcvA19 PRO 3 HB2 -0.03 0.04 -0.06 -0.04 2.28 2.19 2kcvA19 PRO 3 HB3 -0.05 0.02 0.04 -0.04 2.02 1.98 2kcvA19 PRO 3 HG2 -0.02 0.05 0.03 -0.04 2.03 2.05 2kcvA19 PRO 3 HG3 -0.04 0.07 0.01 -0.04 2.03 2.04 2kcvA19 PRO 3 HD2 -0.02 0.09 0.16 -0.04 3.68 3.87 2kcvA19 PRO 3 HD3 -0.02 0.19 0.20 -0.04 3.65 3.98 2kcvA19 GLU 4 H -0.02 -0.02 -0.64 -0.55 8.60 7.38 2kcvA19 GLU 4 HA -0.02 0.09 0.42 -0.75 4.29 4.03 2kcvA19 GLU 4 HB2 -0.00 -0.04 -0.01 -0.04 2.09 1.99 2kcvA19 GLU 4 HB3 -0.01 0.04 -0.03 -0.04 1.99 1.96 2kcvA19 GLU 4 HG2 -0.01 -0.08 -0.01 -0.04 2.34 2.20 2kcvA19 GLU 4 HG3 -0.01 0.02 0.00 -0.04 2.34 2.32 2kcvA19 ASP 5 H -0.00 0.37 -0.19 -0.55 8.40 8.03 2kcvA19 ASP 5 HA 0.00 0.13 0.41 -0.75 4.63 4.43 2kcvA19 ASP 5 HB2 0.03 0.04 0.08 -0.04 2.71 2.83 2kcvA19 ASP 5 HB3 0.05 -0.06 0.03 -0.04 2.70 2.68 2kcvA19 PRO 6 HA -0.19 0.16 0.33 -0.51 4.44 4.22 2kcvA19 PRO 6 HB2 -0.06 -0.09 0.13 -0.04 2.28 2.22 2kcvA19 PRO 6 HB3 -0.44 0.05 0.10 -0.04 2.02 1.69 2kcvA19 PRO 6 HG2 0.04 0.03 0.11 -0.04 2.03 2.17 2kcvA19 PRO 6 HG3 -0.04 0.13 0.12 -0.04 2.03 2.20 2kcvA19 PRO 6 HD2 0.02 0.04 0.21 -0.04 3.68 3.91 2kcvA19 PRO 6 HD3 -0.01 0.28 0.25 -0.04 3.65 4.12 2kcvA19 PHE 7 H 0.13 0.16 -0.11 -0.55 8.34 7.96 2kcvA19 PHE 7 HA 0.06 0.04 0.33 -0.75 4.62 4.30 2kcvA19 PHE 7 HB2 0.09 0.01 0.07 -0.04 3.15 3.29 2kcvA19 PHE 7 HB3 0.04 0.03 0.01 -0.04 3.06 3.10 2kcvA19 PHE 7 HD2 0.13 0.01 -0.09 -0.04 7.28 7.29 2kcvA19 PHE 7 HE2 0.13 0.02 -0.03 -0.04 7.38 7.46 2kcvA19 PHE 7 HZ 0.08 0.03 -0.02 -0.04 7.32 7.37 2kcvA19 THR 8 H 0.08 0.15 -0.37 -0.55 8.28 7.59 2kcvA19 THR 8 HA -0.06 0.04 0.30 -0.75 4.39 3.91 2kcvA19 THR 8 HB -0.02 0.10 0.01 -0.04 4.32 4.37 2kcvA19 THR 8 HG23 -0.02 0.01 -0.31 -0.04 1.22 0.86 2kcvA19 ARG 9 H -0.08 0.54 -0.09 -0.55 8.46 8.28 2kcvA19 ARG 9 HA -0.15 0.00 0.42 -0.75 4.34 3.86 2kcvA19 ARG 9 HB2 -0.11 -0.10 0.08 -0.04 1.90 1.72 2kcvA19 ARG 9 HB3 -0.08 0.32 0.15 -0.04 1.80 2.15 2kcvA19 ARG 9 HG2 -0.10 0.01 -0.05 -0.04 1.67 1.48 2kcvA19 ARG 9 HG3 -0.09 0.05 -0.07 -0.04 1.67 1.52 2kcvA19 ARG 9 HD2 -0.07 0.23 -0.31 -0.04 3.22 3.03 2kcvA19 ARG 9 HD3 -0.11 -0.15 -0.09 -0.04 3.22 2.83 2kcvA19 TYR 10 H -0.08 0.36 -0.35 -0.55 8.29 7.67 2kcvA19 TYR 10 HA -0.16 0.05 0.40 -0.75 4.56 4.09 2kcvA19 TYR 10 HB2 -0.21 0.06 0.05 -0.04 3.06 2.92 2kcvA19 TYR 10 HB3 -0.27 0.07 0.19 -0.04 2.98 2.94 2kcvA19 TYR 10 HD2 0.00 0.04 -0.05 -0.04 7.15 7.09 2kcvA19 TYR 10 HE2 -0.04 0.06 -0.11 -0.04 6.85 6.72 2kcvA19 ALA 11 H -0.37 0.67 -0.02 -0.55 8.40 8.13 2kcvA19 ALA 11 HA -0.50 0.02 0.41 -0.75 4.34 3.52 2kcvA19 ALA 11 HB3 -0.56 0.03 0.09 -0.04 1.41 0.93 2kcvA19 LEU 12 H -0.30 0.50 -0.18 -0.55 8.37 7.84 2kcvA19 LEU 12 HA -0.34 0.03 0.41 -0.75 4.35 3.70 2kcvA19 LEU 12 HB2 -0.21 0.12 0.11 -0.04 1.64 1.62 2kcvA19 LEU 12 HB3 -0.26 0.04 0.13 -0.04 1.64 1.51 2kcvA19 LEU 12 HG -0.50 -0.03 -0.14 -0.04 1.64 0.93 2kcvA19 LEU 12 HD13 -0.21 -0.01 0.02 -0.04 0.93 0.69 2kcvA19 LEU 12 HD23 -0.05 -0.00 -0.04 -0.04 0.89 0.76 2kcvA19 ALA 13 H -0.43 0.43 -0.40 -0.55 8.40 7.46 2kcvA19 ALA 13 HA -0.34 -0.01 0.50 -0.75 4.34 3.74 2kcvA19 ALA 13 HB3 -1.06 0.08 0.16 -0.04 1.41 0.55 2kcvA19 GLN 14 H -0.37 0.46 -0.16 -0.55 8.47 7.86 2kcvA19 GLN 14 HA 0.00 0.02 0.43 -0.75 4.36 4.05 2kcvA19 GLN 14 HB2 -0.23 0.14 0.13 -0.04 2.15 2.14 2kcvA19 GLN 14 HB3 -0.08 -0.03 0.06 -0.04 2.02 1.93 2kcvA19 GLN 14 HG2 0.06 -0.05 0.01 -0.04 2.40 2.38 2kcvA19 GLN 14 HG3 -0.39 0.33 0.10 -0.04 2.39 2.39 2kcvA19 GLN 14 HE21 0.05 -0.00 -0.01 -0.04 6.97 6.97 2kcvA19 GLN 14 HE22 -0.09 -0.03 -0.02 -0.04 7.69 7.51 2kcvA19 GLU 15 H -0.25 0.39 -0.35 -0.55 8.60 7.84 2kcvA19 GLU 15 HA -0.01 0.05 0.56 -0.75 4.29 4.13 2kcvA19 GLU 15 HB2 -0.30 0.18 0.16 -0.04 2.09 2.08 2kcvA19 GLU 15 HB3 -0.05 -0.04 -0.00 -0.04 1.99 1.86 2kcvA19 GLU 15 HG2 -0.05 -0.04 0.01 -0.04 2.34 2.21 2kcvA19 GLU 15 HG3 -0.16 0.28 0.03 -0.04 2.34 2.45 2kcvA19 HIS 16 H -0.34 0.54 -0.15 -0.55 8.41 7.92 2kcvA19 HIS 16 HA -0.01 0.01 0.45 -0.75 4.63 4.33 2kcvA19 HIS 16 HB2 -0.12 0.18 0.13 -0.04 3.26 3.41 2kcvA19 HIS 16 HB3 -0.06 0.07 0.04 -0.04 3.20 3.20 2kcvA19 HIS 16 HD2 -0.18 0.00 -0.34 -0.04 6.97 6.41 2kcvA19 HIS 16 HE1 -0.13 -0.02 -0.03 -0.04 7.75 7.53 2kcvA19 LEU 17 H 0.03 0.43 -0.37 -0.55 8.37 7.91 2kcvA19 LEU 17 HA 0.06 -0.03 0.34 -0.75 4.35 3.97 2kcvA19 LEU 17 HB2 0.05 0.22 0.10 -0.04 1.64 1.97 2kcvA19 LEU 17 HB3 0.06 -0.01 0.01 -0.04 1.64 1.65 2kcvA19 LEU 17 HG 0.09 0.19 -0.01 -0.04 1.64 1.87 2kcvA19 LEU 17 HD13 0.22 -0.01 -0.05 -0.04 0.93 1.06 2kcvA19 LEU 17 HD23 0.09 -0.03 -0.05 -0.04 0.89 0.86 2kcvA19 LYS 18 H 0.05 0.28 -0.37 -0.55 8.42 7.83 2kcvA19 LYS 18 HA -0.01 0.06 0.51 -0.75 4.32 4.13 2kcvA19 LYS 18 HB2 0.04 0.17 0.17 -0.04 1.87 2.21 2kcvA19 LYS 18 HB3 -0.07 -0.05 0.07 -0.04 1.79 1.70 2kcvA19 LYS 18 HG2 -0.00 -0.05 0.04 -0.04 1.46 1.40 2kcvA19 LYS 18 HG3 0.01 0.30 0.16 -0.04 1.46 1.88 2kcvA19 LYS 18 HD2 -0.01 -0.04 -0.03 -0.04 1.69 1.57 2kcvA19 LYS 18 HD3 0.00 -0.03 0.03 -0.04 1.68 1.64 2kcvA19 LYS 18 HE2 -0.03 0.01 0.01 -0.04 2.99 2.94 2kcvA19 LYS 18 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.93 2kcvA19 HIS 19 H 0.18 0.38 -0.21 -0.55 8.41 8.22 2kcvA19 HIS 19 HA 0.01 0.14 0.68 -0.75 4.63 4.71 2kcvA19 HIS 19 HB2 0.05 -0.01 0.12 -0.04 3.26 3.38 2kcvA19 HIS 19 HB3 0.02 -0.04 0.17 -0.04 3.20 3.30 2kcvA19 HIS 19 HD2 0.01 -0.02 0.03 -0.04 6.97 6.95 2kcvA19 HIS 19 HE1 -0.01 -0.03 -0.03 -0.04 7.75 7.64 2kcvA19 ASP 20 H 0.06 0.22 -0.66 -0.55 8.40 7.47 2kcvA19 ASP 20 HA 0.03 0.07 0.28 -0.75 4.63 4.26 2kcvA19 ASP 20 HB2 0.03 0.18 -0.02 -0.04 2.71 2.85 2kcvA19 ASP 20 HB3 0.02 -0.08 0.18 -0.04 2.70 2.77 2kcvA19 ASN 21 H 0.07 0.36 -0.52 -0.55 8.53 7.90 2kcvA19 ASN 21 HA -0.02 0.10 0.65 -0.75 4.76 4.74 2kcvA19 ASN 21 HB2 -0.05 0.01 0.17 -0.04 2.88 2.96 2kcvA19 ASN 21 HB3 -0.17 -0.13 0.17 -0.04 2.79 2.62 2kcvA19 ASN 21 HD21 -0.08 -0.09 0.04 -0.04 7.03 6.86 2kcvA19 ASN 21 HD22 -0.04 0.05 0.01 -0.04 7.74 7.72 2kcvA19 ALA 22 H 0.01 0.59 -0.39 -0.55 8.40 8.06 2kcvA19 ALA 22 HA 0.03 0.06 0.20 -0.75 4.34 3.87 2kcvA19 ALA 22 HB3 0.02 0.05 0.02 -0.04 1.41 1.46 2kcvA19 SER 23 H -0.01 0.17 -0.17 -0.55 8.46 7.90 2kcvA19 SER 23 HA -0.01 0.11 0.48 -0.75 4.49 4.32 2kcvA19 SER 23 HB2 -0.03 0.05 -0.01 -0.04 3.95 3.92 2kcvA19 SER 23 HB3 -0.01 0.07 0.09 -0.04 3.93 4.04 2kcvA19 ARG 24 H -0.09 0.20 -0.21 -0.55 8.46 7.80 2kcvA19 ARG 24 HA -0.11 0.06 0.41 -0.75 4.34 3.95 2kcvA19 ARG 24 HB2 -0.43 0.15 0.12 -0.04 1.90 1.70 2kcvA19 ARG 24 HB3 -0.48 0.01 0.02 -0.04 1.80 1.32 2kcvA19 ARG 24 HG2 -0.16 -0.06 0.03 -0.04 1.67 1.43 2kcvA19 ARG 24 HG3 -0.30 0.04 0.03 -0.04 1.67 1.41 2kcvA19 ARG 24 HD2 -0.16 0.02 0.01 -0.04 3.22 3.05 2kcvA19 ARG 24 HD3 -0.11 -0.03 -0.04 -0.04 3.22 3.00 2kcvA19 ALA 25 H -0.04 0.41 -0.19 -0.55 8.40 8.03 2kcvA19 ALA 25 HA -0.18 0.02 0.56 -0.75 4.34 3.99 2kcvA19 ALA 25 HB3 -0.02 0.04 0.03 -0.04 1.41 1.42 2kcvA19 LEU 26 H -0.02 0.42 -0.28 -0.55 8.37 7.95 2kcvA19 LEU 26 HA 0.08 0.02 0.31 -0.75 4.35 4.01 2kcvA19 LEU 26 HB2 0.00 0.17 0.16 -0.04 1.64 1.92 2kcvA19 LEU 26 HB3 -0.00 0.11 0.17 -0.04 1.64 1.88 2kcvA19 LEU 26 HG -0.01 -0.05 -0.09 -0.04 1.64 1.46 2kcvA19 LEU 26 HD13 -0.35 -0.01 -0.02 -0.04 0.93 0.51 2kcvA19 LEU 26 HD23 0.09 -0.00 -0.03 -0.04 0.89 0.91 2kcvA19 ALA 27 H -0.03 0.48 -0.13 -0.55 8.40 8.17 2kcvA19 ALA 27 HA -0.01 0.03 0.43 -0.75 4.34 4.05 2kcvA19 ALA 27 HB3 -0.04 0.05 0.09 -0.04 1.41 1.47 2kcvA19 LEU 28 H -0.11 0.43 -0.26 -0.55 8.37 7.88 2kcvA19 LEU 28 HA -0.08 0.03 0.40 -0.75 4.35 3.95 2kcvA19 LEU 28 HB2 -0.33 0.08 0.17 -0.04 1.64 1.52 2kcvA19 LEU 28 HB3 -0.22 0.01 0.00 -0.04 1.64 1.39 2kcvA19 LEU 28 HG -0.05 0.19 0.09 -0.04 1.64 1.83 2kcvA19 LEU 28 HD13 -0.05 -0.02 -0.06 -0.04 0.93 0.76 2kcvA19 LEU 28 HD23 -0.06 -0.02 -0.01 -0.04 0.89 0.76 2kcvA19 PHE 29 H -0.13 0.51 -0.17 -0.55 8.34 8.00 2kcvA19 PHE 29 HA -0.03 0.04 0.55 -0.75 4.62 4.42 2kcvA19 PHE 29 HB2 -0.09 0.11 0.12 -0.04 3.15 3.25 2kcvA19 PHE 29 HB3 -0.06 -0.05 0.01 -0.04 3.06 2.93 2kcvA19 PHE 29 HD2 0.01 -0.03 -0.11 -0.04 7.28 7.10 2kcvA19 PHE 29 HE2 -0.11 -0.01 -0.09 -0.04 7.38 7.13 2kcvA19 PHE 29 HZ -0.16 -0.02 -0.11 -0.04 7.32 6.99 2kcvA19 GLU 30 H 0.06 0.60 -0.08 -0.55 8.60 8.64 2kcvA19 GLU 30 HA 0.03 0.03 0.60 -0.75 4.29 4.20 2kcvA19 GLU 30 HB2 0.03 0.12 0.16 -0.04 2.09 2.37 2kcvA19 GLU 30 HB3 0.04 -0.05 0.03 -0.04 1.99 1.97 2kcvA19 GLU 30 HG2 0.12 -0.05 0.02 -0.04 2.34 2.38 2kcvA19 GLU 30 HG3 0.04 0.12 0.05 -0.04 2.34 2.52 2kcvA19 GLU 31 H -0.00 0.35 -0.31 -0.55 8.60 8.09 2kcvA19 GLU 31 HA -0.01 0.03 0.46 -0.75 4.29 4.01 2kcvA19 GLU 31 HB2 -0.02 0.12 0.10 -0.04 2.09 2.24 2kcvA19 GLU 31 HB3 -0.04 0.11 0.13 -0.04 1.99 2.15 2kcvA19 GLU 31 HG2 -0.03 0.00 -0.09 -0.04 2.34 2.18 2kcvA19 GLU 31 HG3 -0.02 -0.04 0.02 -0.04 2.34 2.27 2kcvA19 LEU 32 H -0.01 0.35 -0.34 -0.55 8.37 7.82 2kcvA19 LEU 32 HA -0.06 0.02 0.47 -0.75 4.35 4.02 2kcvA19 LEU 32 HB2 0.05 0.19 0.21 -0.04 1.64 2.05 2kcvA19 LEU 32 HB3 -0.05 -0.06 -0.00 -0.04 1.64 1.48 2kcvA19 LEU 32 HG -0.06 0.16 0.04 -0.04 1.64 1.75 2kcvA19 LEU 32 HD13 0.22 -0.06 -0.02 -0.04 0.93 1.03 2kcvA19 LEU 32 HD23 -0.35 0.04 0.08 -0.04 0.89 0.61 2kcvA19 VAL 33 H -0.04 0.31 -0.31 -0.55 8.24 7.65 2kcvA19 VAL 33 HA -0.16 0.09 0.26 -0.75 4.13 3.57 2kcvA19 VAL 33 HB -0.01 0.09 0.13 -0.04 2.12 2.28 2kcvA19 VAL 33 HG13 0.07 -0.01 -0.13 -0.04 0.97 0.87 2kcvA19 VAL 33 HG23 -0.24 0.05 0.02 -0.04 0.95 0.74 2kcvA19 GLU 34 H 0.00 0.46 -0.16 -0.55 8.60 8.36 2kcvA19 GLU 34 HA 0.03 0.02 0.25 -0.75 4.29 3.83 2kcvA19 GLU 34 HB2 0.02 -0.04 0.02 -0.04 2.09 2.04 2kcvA19 GLU 34 HB3 0.02 -0.01 0.08 -0.04 1.99 2.04 2kcvA19 GLU 34 HG2 0.00 0.11 0.19 -0.04 2.34 2.60 2kcvA19 GLU 34 HG3 0.00 0.04 -0.06 -0.04 2.34 2.29 2kcvA19 THR 35 H -0.00 0.38 -0.25 -0.55 8.28 7.86 2kcvA19 THR 35 HA 0.01 0.09 0.72 -0.75 4.39 4.46 2kcvA19 THR 35 HB -0.00 -0.07 0.07 -0.04 4.32 4.28 2kcvA19 THR 35 HG23 -0.00 -0.01 0.01 -0.04 1.22 1.17 2kcvA19 ASP 36 H 0.01 0.38 -0.27 -0.55 8.40 7.97 2kcvA19 ASP 36 HA 0.06 0.09 0.84 -0.75 4.63 4.86 2kcvA19 ASP 36 HB2 -0.02 0.16 0.27 -0.04 2.71 3.08 2kcvA19 ASP 36 HB3 0.09 -0.23 0.18 -0.04 2.70 2.71 2kcvA19 PRO 37 HA 0.22 0.12 0.50 -0.51 4.44 4.78 2kcvA19 PRO 37 HB2 0.12 -0.04 -0.06 -0.04 2.28 2.26 2kcvA19 PRO 37 HB3 0.17 0.01 0.09 -0.04 2.02 2.24 2kcvA19 PRO 37 HG2 0.07 -0.02 0.00 -0.04 2.03 2.04 2kcvA19 PRO 37 HG3 0.08 0.22 -0.00 -0.04 2.03 2.28 2kcvA19 PRO 37 HD2 0.07 -0.01 0.10 -0.04 3.68 3.80 2kcvA19 PRO 37 HD3 0.06 0.23 -0.46 -0.04 3.65 3.44 2kcvA19 ASP 38 H 0.13 0.08 -0.38 -0.55 8.40 7.68 2kcvA19 ASP 38 HA 0.11 0.10 0.44 -0.75 4.63 4.53 2kcvA19 ASP 38 HB2 0.08 0.04 0.06 -0.04 2.71 2.84 2kcvA19 ASP 38 HB3 0.11 -0.03 0.00 -0.04 2.70 2.74 2kcvA19 TYR 39 H 0.23 0.23 -0.27 -0.55 8.29 7.93 2kcvA19 TYR 39 HA 0.04 -0.02 0.39 -0.75 4.56 4.22 2kcvA19 TYR 39 HB2 0.01 0.06 0.13 -0.04 3.06 3.22 2kcvA19 TYR 39 HB3 -0.02 0.09 0.13 -0.04 2.98 3.14 2kcvA19 TYR 39 HD2 -0.06 -0.11 -0.06 -0.04 7.15 6.88 2kcvA19 TYR 39 HE2 -0.49 0.01 -0.08 -0.04 6.85 6.25 2kcvA19 VAL 40 H -0.11 0.19 0.24 -0.55 8.24 8.01 2kcvA19 VAL 40 HA 0.33 0.20 0.35 -0.75 4.13 4.25 2kcvA19 VAL 40 HB -0.04 -0.09 0.12 -0.04 2.12 2.07 2kcvA19 VAL 40 HG13 0.05 0.00 -0.06 -0.04 0.97 0.93 2kcvA19 VAL 40 HG23 0.00 0.04 -0.03 -0.04 0.95 0.92 2kcvA19 GLY 41 H -0.22 0.11 -0.05 -0.55 8.43 7.73 2kcvA19 GLY 41 HA2 0.21 0.05 0.32 -0.51 4.01 4.09 2kcvA19 GLY 41 HA3 -0.03 0.08 0.25 -0.51 4.01 3.80 2kcvA19 THR 42 H 0.34 0.09 -0.54 -0.55 8.28 7.62 2kcvA19 THR 42 HA 0.24 0.04 0.44 -0.75 4.39 4.34 2kcvA19 THR 42 HB -0.10 0.31 0.04 -0.04 4.32 4.53 2kcvA19 THR 42 HG23 -0.18 0.01 -0.16 -0.04 1.22 0.85 2kcvA19 TYR 43 H 0.18 0.31 -0.21 -0.55 8.29 8.02 2kcvA19 TYR 43 HA 0.06 0.03 0.15 -0.75 4.56 4.05 2kcvA19 TYR 43 HB2 0.14 0.08 0.14 -0.04 3.06 3.38 2kcvA19 TYR 43 HB3 0.12 0.07 -0.05 -0.04 2.98 3.08 2kcvA19 TYR 43 HD2 0.07 -0.02 0.10 -0.04 7.15 7.26 2kcvA19 TYR 43 HE2 0.07 0.08 -0.11 -0.04 6.85 6.85 2kcvA19 TYR 44 H 0.38 0.33 -0.14 -0.55 8.29 8.31 2kcvA19 TYR 44 HA 0.29 0.06 0.48 -0.75 4.56 4.64 2kcvA19 TYR 44 HB2 0.10 0.01 0.06 -0.04 3.06 3.20 2kcvA19 TYR 44 HB3 0.12 0.04 0.14 -0.04 2.98 3.24 2kcvA19 TYR 44 HD2 -0.49 0.01 -0.10 -0.04 7.15 6.53 2kcvA19 TYR 44 HE2 -0.20 0.05 -0.07 -0.04 6.85 6.59 2kcvA19 HIS 45 H 0.28 0.47 -0.07 -0.55 8.41 8.55 2kcvA19 HIS 45 HA -0.28 -0.00 0.11 -0.75 4.63 3.70 2kcvA19 HIS 45 HB2 -0.45 0.13 0.13 -0.04 3.26 3.03 2kcvA19 HIS 45 HB3 -0.61 -0.02 0.03 -0.04 3.20 2.56 2kcvA19 HIS 45 HD2 0.04 0.01 -0.01 -0.04 6.97 6.97 2kcvA19 HIS 45 HE1 0.28 -0.05 0.00 -0.04 7.75 7.94 2kcvA19 LEU 46 H -0.30 0.63 -0.17 -0.55 8.37 7.98 2kcvA19 LEU 46 HA -0.40 0.02 0.45 -0.75 4.35 3.66 2kcvA19 LEU 46 HB2 -0.14 0.01 -0.01 -0.04 1.64 1.47 2kcvA19 LEU 46 HB3 -0.13 0.08 -0.00 -0.04 1.64 1.55 2kcvA19 LEU 46 HG -0.32 -0.02 -0.28 -0.04 1.64 0.97 2kcvA19 LEU 46 HD13 -0.25 -0.04 -0.02 -0.04 0.93 0.58 2kcvA19 LEU 46 HD23 0.05 0.02 -0.17 -0.04 0.89 0.75 2kcvA19 GLY 47 H -0.16 0.50 -0.19 -0.55 8.43 8.04 2kcvA19 GLY 47 HA2 -0.03 -0.01 0.40 -0.51 4.01 3.86 2kcvA19 GLY 47 HA3 -0.55 0.16 0.36 -0.51 4.01 3.48 2kcvA19 LYS 48 H -0.18 0.59 -0.11 -0.55 8.42 8.17 2kcvA19 LYS 48 HA -0.02 0.03 0.41 -0.75 4.32 3.99 2kcvA19 LYS 48 HB2 -0.26 0.10 0.00 -0.04 1.87 1.67 2kcvA19 LYS 48 HB3 -0.19 -0.02 -0.01 -0.04 1.79 1.53 2kcvA19 LYS 48 HG2 -0.78 0.30 -0.19 -0.04 1.46 0.75 2kcvA19 LYS 48 HG3 -0.91 -0.05 -0.11 -0.04 1.46 0.35 2kcvA19 LYS 48 HD2 -0.13 -0.03 -0.06 -0.04 1.69 1.43 2kcvA19 LYS 48 HD3 -0.89 -0.02 -0.05 -0.04 1.68 0.67 2kcvA19 LYS 48 HE2 -0.21 -0.01 -0.03 -0.04 2.99 2.69 2kcvA19 LYS 48 HE3 -0.14 0.00 -0.00 -0.04 2.99 2.81 2kcvA19 LEU 49 H -0.17 0.35 -0.40 -0.55 8.37 7.60 2kcvA19 LEU 49 HA -0.03 0.05 0.47 -0.75 4.35 4.09 2kcvA19 LEU 49 HB2 -0.04 0.07 0.10 -0.04 1.64 1.73 2kcvA19 LEU 49 HB3 -0.19 0.18 0.14 -0.04 1.64 1.73 2kcvA19 LEU 49 HG -0.04 -0.02 -0.11 -0.04 1.64 1.43 2kcvA19 LEU 49 HD13 0.03 -0.02 0.03 -0.04 0.93 0.92 2kcvA19 LEU 49 HD23 0.10 0.02 -0.04 -0.04 0.89 0.94 2kcvA19 TYR 50 H -0.11 0.40 -0.22 -0.55 8.29 7.81 2kcvA19 TYR 50 HA -0.01 0.00 0.40 -0.75 4.56 4.20 2kcvA19 TYR 50 HB2 -0.10 0.14 0.19 -0.04 3.06 3.24 2kcvA19 TYR 50 HB3 -0.05 0.17 -0.01 -0.04 2.98 3.05 2kcvA19 TYR 50 HD2 -0.07 -0.03 -0.11 -0.04 7.15 6.89 2kcvA19 TYR 50 HE2 -0.02 -0.00 -0.08 -0.04 6.85 6.71 2kcvA19 GLU 51 H 0.09 0.55 -0.20 -0.55 8.60 8.49 2kcvA19 GLU 51 HA 0.07 -0.04 0.25 -0.75 4.29 3.81 2kcvA19 GLU 51 HB2 0.04 0.18 0.10 -0.04 2.09 2.37 2kcvA19 GLU 51 HB3 0.06 -0.02 0.03 -0.04 1.99 2.02 2kcvA19 GLU 51 HG2 0.13 -0.07 0.02 -0.04 2.34 2.38 2kcvA19 GLU 51 HG3 0.14 0.29 0.07 -0.04 2.34 2.80 2kcvA19 ARG 52 H 0.04 0.29 -0.47 -0.55 8.46 7.76 2kcvA19 ARG 52 HA 0.03 0.07 0.47 -0.75 4.34 4.15 2kcvA19 ARG 52 HB2 0.02 0.16 0.16 -0.04 1.90 2.20 2kcvA19 ARG 52 HB3 0.02 -0.05 0.06 -0.04 1.80 1.80 2kcvA19 ARG 52 HG2 0.01 -0.04 0.02 -0.04 1.67 1.61 2kcvA19 ARG 52 HG3 0.01 0.23 0.09 -0.04 1.67 1.96 2kcvA19 ARG 52 HD2 -0.00 -0.04 -0.05 -0.04 3.22 3.09 2kcvA19 ARG 52 HD3 0.00 -0.03 -0.03 -0.04 3.22 3.12 2kcvA19 LEU 53 H 0.07 0.37 -0.18 -0.55 8.37 8.08 2kcvA19 LEU 53 HA 0.04 0.10 0.57 -0.75 4.35 4.32 2kcvA19 LEU 53 HB2 0.14 -0.01 0.14 -0.04 1.64 1.87 2kcvA19 LEU 53 HB3 0.08 -0.05 0.17 -0.04 1.64 1.80 2kcvA19 LEU 53 HG 0.05 0.27 0.03 -0.04 1.64 1.94 2kcvA19 LEU 53 HD13 0.06 -0.03 -0.09 -0.04 0.93 0.83 2kcvA19 LEU 53 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.83 2kcvA19 ASP 54 H 0.05 0.25 -0.84 -0.55 8.40 7.32 2kcvA19 ASP 54 HA 0.04 0.10 0.25 -0.75 4.63 4.27 2kcvA19 ASP 54 HB2 0.03 0.04 -0.09 -0.04 2.71 2.65 2kcvA19 ASP 54 HB3 0.03 0.14 0.05 -0.04 2.70 2.88 2kcvA19 ARG 55 H 0.07 0.48 -0.53 -0.55 8.46 7.92 2kcvA19 ARG 55 HA -0.03 0.10 0.60 -0.75 4.34 4.25 2kcvA19 ARG 55 HB2 0.13 -0.00 0.15 -0.04 1.90 2.13 2kcvA19 ARG 55 HB3 -0.23 -0.13 0.13 -0.04 1.80 1.53 2kcvA19 ARG 55 HG2 0.09 0.21 -0.08 -0.04 1.67 1.85 2kcvA19 ARG 55 HG3 0.12 -0.04 0.01 -0.04 1.67 1.72 2kcvA19 ARG 55 HD2 -0.00 0.08 -0.14 -0.04 3.22 3.12 2kcvA19 ARG 55 HD3 0.02 0.02 -0.01 -0.04 3.22 3.21 2kcvA19 THR 56 H -0.00 0.54 -0.37 -0.55 8.28 7.90 2kcvA19 THR 56 HA 0.03 0.06 0.21 -0.75 4.39 3.93 2kcvA19 THR 56 HB 0.01 0.02 0.06 -0.04 4.32 4.37 2kcvA19 THR 56 HG23 0.04 0.02 -0.10 -0.04 1.22 1.13 2kcvA19 ASP 57 H -0.05 0.17 -0.14 -0.55 8.40 7.84 2kcvA19 ASP 57 HA -0.04 0.10 0.31 -0.75 4.63 4.24 2kcvA19 ASP 57 HB2 -0.05 0.06 0.10 -0.04 2.71 2.77 2kcvA19 ASP 57 HB3 -0.08 -0.01 0.02 -0.04 2.70 2.59 2kcvA19 ASP 58 H -0.19 0.10 -0.36 -0.55 8.40 7.41 2kcvA19 ASP 58 HA -0.24 0.06 0.38 -0.75 4.63 4.08 2kcvA19 ASP 58 HB2 -0.87 0.19 0.07 -0.04 2.71 2.06 2kcvA19 ASP 58 HB3 -1.14 0.00 0.00 -0.04 2.70 1.53 2kcvA19 ALA 59 H -0.15 0.41 -0.24 -0.55 8.40 7.87 2kcvA19 ALA 59 HA -0.16 -0.01 0.45 -0.75 4.34 3.87 2kcvA19 ALA 59 HB3 0.03 0.05 0.07 -0.04 1.41 1.52 2kcvA19 ILE 60 H -0.02 0.58 -0.09 -0.55 8.25 8.17 2kcvA19 ILE 60 HA 0.21 -0.01 0.28 -0.75 4.18 3.90 2kcvA19 ILE 60 HB 0.01 0.08 0.07 -0.04 1.89 2.01 2kcvA19 ILE 60 HG12 0.03 0.37 0.07 -0.04 1.49 1.91 2kcvA19 ILE 60 HG13 0.03 -0.02 -0.03 -0.04 1.21 1.14 2kcvA19 ILE 60 HG23 0.05 -0.01 -0.04 -0.04 0.93 0.88 2kcvA19 ILE 60 HD13 0.11 -0.03 0.01 -0.04 0.88 0.93 2kcvA19 ASP 61 H -0.05 0.36 -0.31 -0.55 8.40 7.86 2kcvA19 ASP 61 HA 0.00 0.02 0.43 -0.75 4.63 4.32 2kcvA19 ASP 61 HB2 -0.04 0.06 0.12 -0.04 2.71 2.82 2kcvA19 ASP 61 HB3 -0.06 0.16 0.16 -0.04 2.70 2.92 2kcvA19 THR 62 H -0.07 0.55 -0.09 -0.55 8.28 8.13 2kcvA19 THR 62 HA 0.17 0.00 0.38 -0.75 4.39 4.19 2kcvA19 THR 62 HB -0.23 0.11 0.21 -0.04 4.32 4.36 2kcvA19 THR 62 HG23 0.15 -0.04 -0.01 -0.04 1.22 1.29 2kcvA19 TYR 63 H -0.15 0.59 -0.13 -0.55 8.29 8.05 2kcvA19 TYR 63 HA 0.07 -0.02 0.39 -0.75 4.56 4.24 2kcvA19 TYR 63 HB2 0.03 0.10 0.08 -0.04 3.06 3.22 2kcvA19 TYR 63 HB3 0.04 0.01 -0.02 -0.04 2.98 2.97 2kcvA19 TYR 63 HD2 0.07 -0.07 -0.17 -0.04 7.15 6.94 2kcvA19 TYR 63 HE2 -0.04 0.03 -0.09 -0.04 6.85 6.72 2kcvA19 ALA 64 H 0.10 0.55 -0.15 -0.55 8.40 8.35 2kcvA19 ALA 64 HA 0.03 -0.01 0.42 -0.75 4.34 4.03 2kcvA19 ALA 64 HB3 0.02 0.06 0.14 -0.04 1.41 1.59 2kcvA19 GLN 65 H -0.03 0.51 -0.11 -0.55 8.47 8.29 2kcvA19 GLN 65 HA -0.11 0.03 0.48 -0.75 4.36 4.01 2kcvA19 GLN 65 HB2 -0.02 0.12 0.15 -0.04 2.15 2.36 2kcvA19 GLN 65 HB3 -0.35 0.05 0.00 -0.04 2.02 1.68 2kcvA19 GLN 65 HG2 -0.02 -0.03 0.04 -0.04 2.40 2.36 2kcvA19 GLN 65 HG3 0.07 0.01 0.02 -0.04 2.39 2.44 2kcvA19 GLN 65 HE21 -0.17 -0.07 0.19 -0.04 6.97 6.88 2kcvA19 GLN 65 HE22 -0.05 0.02 0.02 -0.04 7.69 7.65 2kcvA19 GLY 66 H -0.26 0.42 -0.23 -0.55 8.43 7.81 2kcvA19 GLY 66 HA2 -0.69 0.03 0.38 -0.51 4.01 3.22 2kcvA19 GLY 66 HA3 -0.12 0.05 0.31 -0.51 4.01 3.74 2kcvA19 ILE 67 H -0.05 0.61 -0.23 -0.55 8.25 8.03 2kcvA19 ILE 67 HA -0.02 -0.05 0.40 -0.75 4.18 3.76 2kcvA19 ILE 67 HB -0.02 0.25 0.17 -0.04 1.89 2.25 2kcvA19 ILE 67 HG12 0.00 -0.07 0.01 -0.04 1.49 1.40 2kcvA19 ILE 67 HG13 0.04 0.23 -0.01 -0.04 1.21 1.42 2kcvA19 ILE 67 HG23 -0.01 -0.02 -0.09 -0.04 0.93 0.77 2kcvA19 ILE 67 HD13 0.02 -0.02 -0.10 -0.04 0.88 0.73 2kcvA19 GLU 68 H -0.08 0.38 -0.24 -0.55 8.60 8.11 2kcvA19 GLU 68 HA -0.03 0.03 0.38 -0.75 4.29 3.91 2kcvA19 GLU 68 HB2 -0.07 0.18 0.17 -0.04 2.09 2.32 2kcvA19 GLU 68 HB3 -0.03 -0.04 0.06 -0.04 1.99 1.94 2kcvA19 GLU 68 HG2 -0.03 -0.06 0.06 -0.04 2.34 2.27 2kcvA19 GLU 68 HG3 -0.05 0.25 0.20 -0.04 2.34 2.69 2kcvA19 VAL 69 H -0.10 0.39 -0.17 -0.55 8.24 7.81 2kcvA19 VAL 69 HA -0.01 0.06 0.57 -0.75 4.13 3.98 2kcvA19 VAL 69 HB 0.03 -0.00 0.15 -0.04 2.12 2.26 2kcvA19 VAL 69 HG13 -0.00 0.10 0.03 -0.04 0.97 1.05 2kcvA19 VAL 69 HG23 -0.06 0.03 -0.04 -0.04 0.95 0.85 2kcvA19 ALA 70 H -0.04 0.37 -0.31 -0.55 8.40 7.88 2kcvA19 ALA 70 HA -0.01 -0.09 0.54 -0.75 4.34 4.02 2kcvA19 ALA 70 HB3 -0.01 0.02 0.01 -0.04 1.41 1.39 2kcvA19 ARG 71 H -0.02 0.48 -0.06 -0.55 8.46 8.32 2kcvA19 ARG 71 HA -0.02 0.04 0.40 -0.75 4.34 4.00 2kcvA19 ARG 71 HB2 -0.01 -0.02 0.03 -0.04 1.90 1.86 2kcvA19 ARG 71 HB3 -0.02 -0.05 0.08 -0.04 1.80 1.77 2kcvA19 ARG 71 HG2 -0.02 0.26 0.18 -0.04 1.67 2.05 2kcvA19 ARG 71 HG3 -0.01 0.05 -0.05 -0.04 1.67 1.61 2kcvA19 ARG 71 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.11 2kcvA19 ARG 71 HD3 -0.01 -0.05 -0.01 -0.04 3.22 3.11 2kcvA19 GLU 72 H -0.01 0.09 -0.39 -0.55 8.60 7.73 2kcvA19 GLU 72 HA -0.01 0.12 0.69 -0.75 4.29 4.33 2kcvA19 GLU 72 HB2 -0.01 -0.03 0.18 -0.04 2.09 2.19 2kcvA19 GLU 72 HB3 -0.00 -0.03 0.04 -0.04 1.99 1.95 2kcvA19 GLU 72 HG2 -0.01 0.26 0.12 -0.04 2.34 2.67 2kcvA19 GLU 72 HG3 -0.01 -0.05 0.04 -0.04 2.34 2.28 2kcvA19 GLU 73 H -0.01 0.35 0.08 -0.55 8.60 8.48 2kcvA19 GLU 73 HA -0.01 0.08 0.63 -0.75 4.29 4.24 2kcvA19 GLU 73 HB2 0.00 0.20 0.25 -0.04 2.09 2.51 2kcvA19 GLU 73 HB3 -0.01 -0.11 0.09 -0.04 1.99 1.92 2kcvA19 GLU 73 HG2 0.01 -0.05 0.08 -0.04 2.34 2.33 2kcvA19 GLU 73 HG3 0.02 -0.02 0.09 -0.04 2.34 2.39 2kcvA19 GLY 74 H -0.02 0.20 0.20 -0.55 8.43 8.27 2kcvA19 GLY 74 HA2 -0.05 0.03 0.61 -0.51 4.01 4.09 2kcvA19 GLY 74 HA3 -0.03 -0.13 0.48 -0.51 4.01 3.81 2kcvA19 THR 75 H -0.04 -0.06 0.21 -0.55 8.28 7.84 2kcvA19 THR 75 HA -0.03 0.32 0.79 -0.75 4.39 4.73 2kcvA19 THR 75 HB -0.03 -0.10 0.21 -0.04 4.32 4.36 2kcvA19 THR 75 HG23 -0.03 0.06 0.04 -0.04 1.22 1.24 2kcvA19 GLN 76 H -0.02 0.23 0.17 -0.55 8.47 8.30 2kcvA19 GLN 76 HA -0.02 0.17 0.49 -0.75 4.36 4.25 2kcvA19 GLN 76 HB2 -0.02 0.11 0.13 -0.04 2.15 2.32 2kcvA19 GLN 76 HB3 -0.02 -0.02 0.09 -0.04 2.02 2.03 2kcvA19 GLN 76 HG2 -0.02 0.05 0.01 -0.04 2.40 2.40 2kcvA19 GLN 76 HG3 -0.02 -0.03 -0.06 -0.04 2.39 2.24 2kcvA19 GLN 76 HE21 -0.02 -0.02 0.01 -0.04 6.97 6.90 2kcvA19 GLN 76 HE22 -0.02 0.04 -0.00 -0.04 7.69 7.67 2kcvA19 LYS 77 H -0.03 0.08 -0.11 -0.55 8.42 7.80 2kcvA19 LYS 77 HA -0.05 0.15 0.48 -0.75 4.32 4.15 2kcvA19 LYS 77 HB2 -0.04 0.07 0.09 -0.04 1.87 1.95 2kcvA19 LYS 77 HB3 -0.05 -0.07 0.09 -0.04 1.79 1.71 2kcvA19 LYS 77 HG2 -0.10 -0.01 -0.31 -0.04 1.46 1.01 2kcvA19 LYS 77 HG3 -0.06 0.05 -0.01 -0.04 1.46 1.39 2kcvA19 LYS 77 HD2 -0.04 0.04 -0.01 -0.04 1.69 1.64 2kcvA19 LYS 77 HD3 -0.05 -0.03 -0.02 -0.04 1.68 1.54 2kcvA19 LYS 77 HE2 -0.10 -0.02 -0.06 -0.04 2.99 2.77 2kcvA19 LYS 77 HE3 -0.05 0.03 -0.03 -0.04 2.99 2.89 2kcvA19 ASP 78 H -0.05 0.05 -0.22 -0.55 8.40 7.63 2kcvA19 ASP 78 HA -0.12 0.06 0.33 -0.75 4.63 4.15 2kcvA19 ASP 78 HB2 -0.03 0.21 0.15 -0.04 2.71 3.00 2kcvA19 ASP 78 HB3 -0.02 0.04 -0.00 -0.04 2.70 2.68 2kcvA19 LEU 79 H -0.03 0.42 -0.30 -0.55 8.37 7.91 2kcvA19 LEU 79 HA -0.01 0.03 0.31 -0.75 4.35 3.93 2kcvA19 LEU 79 HB2 -0.02 0.12 -0.07 -0.04 1.64 1.62 2kcvA19 LEU 79 HB3 -0.02 0.11 0.10 -0.04 1.64 1.79 2kcvA19 LEU 79 HG -0.02 -0.02 -0.14 -0.04 1.64 1.43 2kcvA19 LEU 79 HD13 -0.01 -0.02 0.07 -0.04 0.93 0.92 2kcvA19 LEU 79 HD23 -0.02 0.01 -0.03 -0.04 0.89 0.81 2kcvA19 SER 80 H -0.04 0.41 -0.32 -0.55 8.46 7.97 2kcvA19 SER 80 HA -0.03 0.02 0.36 -0.75 4.49 4.09 2kcvA19 SER 80 HB2 -0.03 0.08 0.14 -0.04 3.95 4.11 2kcvA19 SER 80 HB3 -0.04 0.07 0.18 -0.04 3.93 4.10 2kcvA19 GLU 81 H -0.07 0.49 -0.20 -0.55 8.60 8.27 2kcvA19 GLU 81 HA -0.03 0.03 0.38 -0.75 4.29 3.91 2kcvA19 GLU 81 HB2 -0.22 0.11 0.15 -0.04 2.09 2.09 2kcvA19 GLU 81 HB3 -0.28 -0.04 -0.00 -0.04 1.99 1.62 2kcvA19 GLU 81 HG2 -0.15 0.22 0.03 -0.04 2.34 2.40 2kcvA19 GLU 81 HG3 -0.38 -0.07 -0.05 -0.04 2.34 1.79 2kcvA19 LEU 82 H -0.02 0.48 -0.17 -0.55 8.37 8.11 2kcvA19 LEU 82 HA -0.16 0.02 0.41 -0.75 4.35 3.86 2kcvA19 LEU 82 HB2 0.02 0.11 0.10 -0.04 1.64 1.84 2kcvA19 LEU 82 HB3 0.10 0.03 -0.01 -0.04 1.64 1.72 2kcvA19 LEU 82 HG 0.11 0.11 0.03 -0.04 1.64 1.85 2kcvA19 LEU 82 HD13 0.07 -0.06 -0.29 -0.04 0.93 0.62 2kcvA19 LEU 82 HD23 0.40 -0.03 -0.11 -0.04 0.89 1.11 2kcvA19 GLN 83 H -0.04 0.50 -0.10 -0.55 8.47 8.28 2kcvA19 GLN 83 HA -0.03 0.04 0.38 -0.75 4.36 3.99 2kcvA19 GLN 83 HB2 -0.03 0.07 0.14 -0.04 2.15 2.29 2kcvA19 GLN 83 HB3 -0.02 -0.03 0.01 -0.04 2.02 1.94 2kcvA19 GLN 83 HG2 -0.01 -0.04 0.03 -0.04 2.40 2.34 2kcvA19 GLN 83 HG3 -0.02 0.20 0.11 -0.04 2.39 2.65 2kcvA19 GLN 83 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.88 2kcvA19 GLN 83 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.62 2kcvA19 ASP 84 H -0.06 0.48 -0.19 -0.55 8.40 8.08 2kcvA19 ASP 84 HA -0.04 0.01 0.38 -0.75 4.63 4.22 2kcvA19 ASP 84 HB2 -0.03 0.05 0.13 -0.04 2.71 2.81 2kcvA19 ASP 84 HB3 -0.04 0.10 0.17 -0.04 2.70 2.88 2kcvA19 ALA 85 H -0.20 0.44 -0.24 -0.55 8.40 7.85 2kcvA19 ALA 85 HA -0.13 0.01 0.24 -0.75 4.34 3.71 2kcvA19 ALA 85 HB3 -0.64 0.03 0.09 -0.04 1.41 0.85 2kcvA19 LYS 86 H -0.31 0.48 -0.18 -0.55 8.42 7.86 2kcvA19 LYS 86 HA 0.18 0.01 0.43 -0.75 4.32 4.19 2kcvA19 LYS 86 HB2 0.13 -0.05 0.05 -0.04 1.87 1.96 2kcvA19 LYS 86 HB3 0.33 -0.01 0.08 -0.04 1.79 2.14 2kcvA19 LYS 86 HG2 -0.04 0.22 0.18 -0.04 1.46 1.78 2kcvA19 LYS 86 HG3 0.01 0.02 0.03 -0.04 1.46 1.48 2kcvA19 LYS 86 HD2 0.11 -0.05 -0.14 -0.04 1.69 1.58 2kcvA19 LYS 86 HD3 0.03 -0.03 -0.04 -0.04 1.68 1.60 2kcvA19 LYS 86 HE2 0.04 -0.01 -0.05 -0.04 2.99 2.93 2kcvA19 LYS 86 HE3 0.08 -0.01 0.01 -0.04 2.99 3.03 2kcvA19 LEU 87 H -0.03 0.46 -0.14 -0.55 8.37 8.11 2kcvA19 LEU 87 HA 0.01 0.04 0.37 -0.75 4.35 4.01 2kcvA19 LEU 87 HB2 -0.00 -0.04 0.06 -0.04 1.64 1.62 2kcvA19 LEU 87 HB3 -0.01 0.01 0.10 -0.04 1.64 1.71 2kcvA19 LEU 87 HG -0.03 0.19 0.25 -0.04 1.64 2.00 2kcvA19 LEU 87 HD13 -0.01 -0.02 -0.08 -0.04 0.93 0.77 2kcvA19 LEU 87 HD23 -0.02 -0.02 -0.07 -0.04 0.89 0.74 2kcvA19 LYS 88 H -0.02 0.54 -0.11 -0.55 8.42 8.28 2kcvA19 LYS 88 HA 0.01 0.06 0.55 -0.75 4.32 4.18 2kcvA19 LYS 88 HB2 0.00 -0.04 0.04 -0.04 1.87 1.84 2kcvA19 LYS 88 HB3 -0.01 0.00 0.07 -0.04 1.79 1.82 2kcvA19 LYS 88 HG2 -0.02 -0.07 -0.09 -0.04 1.46 1.25 2kcvA19 LYS 88 HG3 -0.03 0.15 0.13 -0.04 1.46 1.67 2kcvA19 LYS 88 HD2 0.02 0.03 -0.34 -0.04 1.69 1.35 2kcvA19 LYS 88 HD3 0.01 -0.04 -0.10 -0.04 1.68 1.50 2kcvA19 LYS 88 HE2 -0.02 -0.05 -0.04 -0.04 2.99 2.85 2kcvA19 LYS 88 HE3 -0.02 0.06 0.06 -0.04 2.99 3.06 2kcvA19 ALA 89 H 0.03 0.47 -0.17 -0.55 8.40 8.18 2kcvA19 ALA 89 HA 0.05 0.02 0.49 -0.75 4.34 4.15 2kcvA19 ALA 89 HB3 0.10 0.03 0.13 -0.04 1.41 1.63 2kcvA19 GLU 90 H 0.04 0.44 -0.29 -0.55 8.60 8.25 2kcvA19 GLU 90 HA 0.03 0.01 0.45 -0.75 4.29 4.02 2kcvA19 GLU 90 HB2 0.02 0.25 0.09 -0.04 2.09 2.41 2kcvA19 GLU 90 HB3 0.01 -0.04 0.00 -0.04 1.99 1.93 2kcvA19 GLU 90 HG2 0.03 0.26 0.10 -0.04 2.34 2.69 2kcvA19 GLU 90 HG3 0.02 -0.04 0.02 -0.04 2.34 2.29 2kcvA19 GLY 91 H 0.04 0.26 -0.44 -0.55 8.43 7.74 2kcvA19 GLY 91 HA2 0.09 0.01 0.41 -0.51 4.01 4.01 2kcvA19 GLY 91 HA3 0.06 0.10 0.30 -0.51 4.01 3.95 2kcvA19 LEU 92 H 0.08 0.32 -0.37 -0.55 8.37 7.85 2kcvA19 LEU 92 HA 0.11 0.02 0.47 -0.75 4.35 4.20 2kcvA19 LEU 92 HB2 0.06 0.18 0.17 -0.04 1.64 2.01 2kcvA19 LEU 92 HB3 0.07 -0.04 0.07 -0.04 1.64 1.70 2kcvA19 LEU 92 HG 0.06 0.03 0.14 -0.04 1.64 1.82 2kcvA19 LEU 92 HD13 0.05 -0.01 0.08 -0.04 0.93 1.01 2kcvA19 LEU 92 HD23 0.05 -0.01 0.03 -0.04 0.89 0.92 2kcvA19 GLU 93 H 0.06 0.30 -0.35 -0.55 8.60 8.07 2kcvA19 GLU 93 HA -0.04 0.12 0.63 -0.75 4.29 4.25 2kcvA19 GLU 93 HB2 -0.03 0.07 0.11 -0.04 2.09 2.19 2kcvA19 GLU 93 HB3 -0.12 -0.02 0.19 -0.04 1.99 2.00 2kcvA19 GLU 93 HG2 0.01 0.03 -0.03 -0.04 2.34 2.31 2kcvA19 GLU 93 HG3 0.02 0.02 -0.02 -0.04 2.34 2.32 2kcvA19 HIS 94 H 0.14 0.33 -0.57 -0.55 8.41 7.76 2kcvA19 HIS 94 HA -0.08 0.05 0.43 -0.75 4.63 4.28 2kcvA19 HIS 94 HB2 0.01 -0.08 0.08 -0.04 3.26 3.23 2kcvA19 HIS 94 HB3 0.02 0.05 0.16 -0.04 3.20 3.39 2kcvA19 HIS 94 HD2 0.07 -0.06 -0.19 -0.04 6.97 6.74 2kcvA19 HIS 94 HE1 0.04 -0.03 0.00 -0.04 7.75 7.71 2kcvA19 HIS 95 H -0.24 0.13 -0.28 -0.55 8.41 7.48 2kcvA19 HIS 95 HA -0.21 0.01 0.45 -0.75 4.63 4.12 2kcvA19 HIS 95 HB2 -0.25 -0.01 -0.06 -0.04 3.26 2.90 2kcvA19 HIS 95 HB3 -0.41 0.02 0.05 -0.04 3.20 2.82 2kcvA19 HIS 95 HD2 -0.15 0.03 -0.28 -0.04 6.97 6.52 2kcvA19 HIS 95 HE1 -0.04 -0.01 0.06 -0.04 7.75 7.72 2kcvA19 HIS 96 H 0.07 0.11 0.09 -0.55 8.41 8.13 2kcvA19 HIS 96 HA -0.09 0.16 0.52 -0.75 4.63 4.46 2kcvA19 HIS 96 HB2 -0.12 -0.04 0.23 -0.04 3.26 3.29 2kcvA19 HIS 96 HB3 0.02 -0.02 0.11 -0.04 3.20 3.27 2kcvA19 HIS 96 HD2 -0.02 -0.00 0.13 -0.04 6.97 7.04 2kcvA19 HIS 96 HE1 0.01 -0.03 0.02 -0.04 7.75 7.70 2kcvA19 HIS 97 H -0.19 0.47 0.15 -0.55 8.41 8.30 2kcvA19 HIS 97 HA -0.09 0.06 0.36 -0.75 4.63 4.20 2kcvA19 HIS 97 HB2 -0.01 0.05 -0.05 -0.04 3.26 3.21 2kcvA19 HIS 97 HB3 -0.06 0.01 0.02 -0.04 3.20 3.12 2kcvA19 HIS 97 HD2 0.03 -0.04 -0.25 -0.04 6.97 6.67 2kcvA19 HIS 97 HE1 0.14 0.03 -0.10 -0.04 7.75 7.77 2kcvA19 HIS 98 H -0.89 0.32 0.34 -0.55 8.41 7.63 2kcvA19 HIS 98 HA -0.22 -0.06 0.45 -0.75 4.63 4.05 2kcvA19 HIS 98 HB2 0.03 0.28 0.36 -0.04 3.26 3.89 2kcvA19 HIS 98 HB3 -0.00 -0.07 0.04 -0.04 3.20 3.13 2kcvA19 HIS 98 HD2 -0.07 -0.02 0.07 -0.04 6.97 6.90 2kcvA19 HIS 98 HE1 -0.00 -0.02 -0.04 -0.04 7.75 7.64 2kcvA19 HIS 99 H 0.06 0.18 0.06 -0.55 8.41 8.16 2kcvA19 HIS 99 HA 0.08 0.16 0.29 -0.75 4.63 4.41 2kcvA19 HIS 99 HB2 0.26 0.16 -0.18 -0.04 3.26 3.45 2kcvA19 HIS 99 HB3 0.28 -0.03 -0.06 -0.04 3.20 3.35 2kcvA19 HIS 99 HD2 0.06 0.04 0.05 -0.04 6.97 7.08 2kcvA19 HIS 99 HE1 0.03 -0.01 0.00 -0.04 7.75 7.73