============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. PHE 15 1.000 -0.438 10.775 4.844 -99.200 -91.000 TYR 18 0.840 -3.659 8.402 -1.089 -99.200 -91.000 PHE 19 1.000 -0.606 5.439 1.923 -99.200 -91.000 PHE 23 1.000 -4.107 -3.881 2.796 -99.200 -91.000 PHE 27 1.000 -5.557 -8.101 1.494 -99.200 -91.000 PHE 35 1.000 -5.652 -15.229 -2.417 -99.200 -91.000 HIS 41 0.900 0.498 -15.049 6.939 -99.200 -91.000 TYR 46 0.840 -0.388 -4.786 2.595 -99.200 -91.000 TYR 49 0.840 -2.547 -3.836 -2.450 -99.200 -91.000 HIS 52 0.900 -2.012 -6.410 -9.644 -99.200 -91.000 HIS 55 0.900 5.911 -1.545 -2.287 -99.200 -91.000 HIS 57 0.900 4.910 -4.852 2.025 -99.200 -91.000 TRP 63 1.040 -5.159 -1.516 10.965 -99.200 -91.000 TRP6 63 1.020 -5.580 -1.684 8.650 -99.200 -91.000 PHE 69 1.000 -5.188 -5.952 7.009 -99.200 -91.000 TRP 72 1.040 -10.713 -1.278 10.803 -99.200 -91.000 TRP6 72 1.020 -10.494 -1.633 8.493 -99.200 -91.000 TRP 88 1.040 -1.910 -12.733 13.633 -99.200 -91.000 TRP6 88 1.020 -4.153 -12.492 14.265 -99.200 -91.000 TYR 89 0.840 -2.222 -19.192 8.211 -99.200 -91.000 TYR 92 0.840 -14.342 -11.264 1.986 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2v1nA12 GLY 1 H -0.00 0.00 0.07 -0.55 8.43 7.95 2v1nA12 GLY 1 HA2 -0.00 0.02 0.21 -0.51 4.01 3.72 2v1nA12 GLY 1 HA3 -0.00 -0.00 0.17 -0.51 4.01 3.67 2v1nA12 GLN 2 H -0.00 0.20 0.09 -0.55 8.47 8.22 2v1nA12 GLN 2 HA -0.00 0.02 0.33 -0.75 4.36 3.96 2v1nA12 GLN 2 HB2 -0.00 0.01 0.09 -0.04 2.15 2.20 2v1nA12 GLN 2 HB3 -0.00 0.04 -0.00 -0.04 2.02 2.01 2v1nA12 GLN 2 HG2 -0.00 -0.02 0.10 -0.04 2.40 2.44 2v1nA12 GLN 2 HG3 -0.00 0.04 0.05 -0.04 2.39 2.44 2v1nA12 GLN 2 HE21 -0.00 0.02 0.02 -0.04 6.97 6.97 2v1nA12 GLN 2 HE22 -0.00 0.03 0.02 -0.04 7.69 7.70 2v1nA12 ARG 3 H -0.00 0.15 0.10 -0.55 8.46 8.15 2v1nA12 ARG 3 HA -0.00 0.05 0.40 -0.75 4.34 4.03 2v1nA12 ARG 3 HB2 -0.00 -0.06 -0.13 -0.04 1.90 1.67 2v1nA12 ARG 3 HB3 -0.00 0.11 -0.00 -0.04 1.80 1.86 2v1nA12 ARG 3 HG2 -0.00 0.03 -0.06 -0.04 1.67 1.61 2v1nA12 ARG 3 HG3 -0.00 -0.01 0.05 -0.04 1.67 1.67 2v1nA12 ARG 3 HD2 -0.00 -0.02 -0.03 -0.04 3.22 3.13 2v1nA12 ARG 3 HD3 -0.00 0.01 -0.03 -0.04 3.22 3.15 2v1nA12 GLN 4 H -0.00 0.59 0.16 -0.55 8.47 8.68 2v1nA12 GLN 4 HA -0.00 0.13 0.69 -0.75 4.36 4.42 2v1nA12 GLN 4 HB2 -0.00 -0.03 -0.05 -0.04 2.15 2.03 2v1nA12 GLN 4 HB3 -0.00 0.00 0.07 -0.04 2.02 2.05 2v1nA12 GLN 4 HG2 -0.00 0.19 0.16 -0.04 2.40 2.70 2v1nA12 GLN 4 HG3 -0.00 -0.11 0.13 -0.04 2.39 2.36 2v1nA12 GLN 4 HE21 -0.00 0.02 0.02 -0.04 6.97 6.96 2v1nA12 GLN 4 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.64 2v1nA12 LEU 5 H -0.00 0.28 0.03 -0.55 8.37 8.14 2v1nA12 LEU 5 HA -0.00 0.16 0.32 -0.75 4.35 4.08 2v1nA12 LEU 5 HB2 -0.00 0.16 0.02 -0.04 1.64 1.78 2v1nA12 LEU 5 HB3 -0.00 -0.02 0.12 -0.04 1.64 1.70 2v1nA12 LEU 5 HG -0.00 0.01 -0.10 -0.04 1.64 1.51 2v1nA12 LEU 5 HD13 -0.00 0.02 -0.14 -0.04 0.93 0.77 2v1nA12 LEU 5 HD23 -0.00 -0.00 -0.37 -0.04 0.89 0.47 2v1nA12 LEU 6 H -0.00 0.05 0.01 -0.55 8.37 7.88 2v1nA12 LEU 6 HA -0.00 0.14 0.44 -0.75 4.35 4.18 2v1nA12 LEU 6 HB2 -0.00 0.01 0.08 -0.04 1.64 1.68 2v1nA12 LEU 6 HB3 -0.00 -0.15 -0.04 -0.04 1.64 1.41 2v1nA12 LEU 6 HG -0.01 0.01 0.00 -0.04 1.64 1.61 2v1nA12 LEU 6 HD13 -0.00 0.01 -0.01 -0.04 0.93 0.88 2v1nA12 LEU 6 HD23 -0.00 0.03 -0.12 -0.04 0.89 0.75 2v1nA12 LEU 7 H -0.00 0.21 0.10 -0.55 8.37 8.14 2v1nA12 LEU 7 HA -0.00 0.15 0.67 -0.75 4.35 4.42 2v1nA12 LEU 7 HB2 0.00 0.06 -0.05 -0.04 1.64 1.62 2v1nA12 LEU 7 HB3 0.00 0.01 0.12 -0.04 1.64 1.73 2v1nA12 LEU 7 HG -0.00 0.00 0.02 -0.04 1.64 1.62 2v1nA12 LEU 7 HD13 -0.00 -0.02 0.05 -0.04 0.93 0.92 2v1nA12 LEU 7 HD23 -0.00 0.04 -0.03 -0.04 0.89 0.86 2v1nA12 ALA 8 H -0.00 0.09 -0.12 -0.55 8.40 7.82 2v1nA12 ALA 8 HA -0.00 0.01 0.37 -0.75 4.34 3.96 2v1nA12 ALA 8 HB3 -0.00 0.03 -0.06 -0.04 1.41 1.34 2v1nA12 SER 9 H -0.00 0.69 0.25 -0.55 8.46 8.86 2v1nA12 SER 9 HA -0.01 0.15 0.70 -0.75 4.49 4.57 2v1nA12 SER 9 HB2 -0.01 0.06 0.02 -0.04 3.95 3.98 2v1nA12 SER 9 HB3 -0.01 0.12 0.12 -0.04 3.93 4.12 2v1nA12 GLU 10 H -0.00 0.05 0.15 -0.55 8.60 8.24 2v1nA12 GLU 10 HA 0.01 0.12 0.41 -0.75 4.29 4.08 2v1nA12 GLU 10 HB2 0.02 0.20 -0.03 -0.04 2.09 2.24 2v1nA12 GLU 10 HB3 0.03 -0.11 -0.11 -0.04 1.99 1.76 2v1nA12 GLU 10 HG2 0.07 0.00 -0.25 -0.04 2.34 2.12 2v1nA12 GLU 10 HG3 0.04 0.03 0.03 -0.04 2.34 2.40 2v1nA12 ASN 11 H 0.00 0.05 0.18 -0.55 8.53 8.22 2v1nA12 ASN 11 HA -0.02 0.04 0.43 -0.75 4.76 4.46 2v1nA12 ASN 11 HB2 -0.03 0.27 0.37 -0.04 2.88 3.44 2v1nA12 ASN 11 HB3 -0.06 -0.07 0.22 -0.04 2.79 2.84 2v1nA12 ASN 11 HD21 -0.02 0.14 -0.21 -0.04 7.03 6.90 2v1nA12 ASN 11 HD22 -0.02 0.03 -0.04 -0.04 7.74 7.67 2v1nA12 PRO 12 HA 0.23 0.16 0.55 -0.51 4.44 4.87 2v1nA12 PRO 12 HB2 0.32 0.02 0.14 -0.04 2.28 2.72 2v1nA12 PRO 12 HB3 0.22 0.06 0.05 -0.04 2.02 2.31 2v1nA12 PRO 12 HG2 0.02 0.18 0.10 -0.04 2.03 2.29 2v1nA12 PRO 12 HG3 0.04 0.06 0.04 -0.04 2.03 2.12 2v1nA12 PRO 12 HD2 -0.01 0.13 0.22 -0.04 3.68 3.98 2v1nA12 PRO 12 HD3 0.03 -0.02 0.14 -0.04 3.65 3.76 2v1nA12 GLN 13 H -0.08 0.08 -0.53 -0.55 8.47 7.39 2v1nA12 GLN 13 HA -0.15 0.38 0.42 -0.75 4.36 4.25 2v1nA12 GLN 13 HB2 -0.12 0.03 0.07 -0.04 2.15 2.08 2v1nA12 GLN 13 HB3 -0.15 0.00 0.13 -0.04 2.02 1.97 2v1nA12 GLN 13 HG2 -0.10 0.13 0.08 -0.04 2.40 2.47 2v1nA12 GLN 13 HG3 -0.07 -0.13 0.06 -0.04 2.39 2.21 2v1nA12 GLN 13 HE21 -0.05 -0.05 0.06 -0.04 6.97 6.89 2v1nA12 GLN 13 HE22 -0.04 0.03 0.01 -0.04 7.69 7.65 2v1nA12 GLN 14 H -0.28 0.21 -0.16 -0.55 8.47 7.70 2v1nA12 GLN 14 HA -0.25 0.07 0.39 -0.75 4.36 3.82 2v1nA12 GLN 14 HB2 -0.40 0.03 0.11 -0.04 2.15 1.85 2v1nA12 GLN 14 HB3 -0.30 0.02 0.10 -0.04 2.02 1.80 2v1nA12 GLN 14 HG2 -0.75 -0.04 -0.03 -0.04 2.40 1.54 2v1nA12 GLN 14 HG3 -1.69 0.01 -0.20 -0.04 2.39 0.47 2v1nA12 GLN 14 HE21 -0.20 0.33 0.16 -0.04 6.97 7.21 2v1nA12 GLN 14 HE22 -0.13 -0.01 0.05 -0.04 7.69 7.56 2v1nA12 PHE 15 H -0.20 0.35 -0.67 -0.55 8.34 7.27 2v1nA12 PHE 15 HA -0.17 0.08 0.69 -0.75 4.62 4.47 2v1nA12 PHE 15 HB2 -0.01 0.30 0.08 -0.04 3.15 3.47 2v1nA12 PHE 15 HB3 -0.65 -0.08 0.16 -0.04 3.06 2.45 2v1nA12 PHE 15 HD2 -0.11 -0.01 0.02 -0.04 7.28 7.15 2v1nA12 PHE 15 HE2 -0.10 0.03 -0.03 -0.04 7.38 7.24 2v1nA12 PHE 15 HZ -0.08 0.03 -0.03 -0.04 7.32 7.20 2v1nA12 MET 16 H -0.14 0.41 -0.22 -0.55 8.47 7.97 2v1nA12 MET 16 HA -0.20 0.02 0.41 -0.75 4.52 4.00 2v1nA12 MET 16 HB2 -0.38 0.07 0.03 -0.04 2.15 1.83 2v1nA12 MET 16 HB3 -0.23 0.06 0.09 -0.04 2.03 1.90 2v1nA12 MET 16 HG2 -0.45 0.04 -0.04 -0.04 2.63 2.14 2v1nA12 MET 16 HG3 -0.30 0.02 -0.21 -0.04 2.56 2.03 2v1nA12 MET 16 HE3 -1.02 0.02 -0.03 -0.04 2.10 1.03 2v1nA12 ASP 17 H -0.07 0.17 -0.20 -0.55 8.40 7.76 2v1nA12 ASP 17 HA -0.00 0.09 0.41 -0.75 4.63 4.37 2v1nA12 ASP 17 HB2 0.02 0.05 0.02 -0.04 2.71 2.76 2v1nA12 ASP 17 HB3 -0.02 0.02 0.06 -0.04 2.70 2.73 2v1nA12 TYR 18 H 0.08 0.09 -0.23 -0.55 8.29 7.68 2v1nA12 TYR 18 HA -0.05 0.10 0.51 -0.75 4.56 4.36 2v1nA12 TYR 18 HB2 -0.12 -0.00 0.10 -0.04 3.06 2.99 2v1nA12 TYR 18 HB3 -0.38 0.06 0.17 -0.04 2.98 2.79 2v1nA12 TYR 18 HD2 -0.73 0.00 0.00 -0.04 7.15 6.39 2v1nA12 TYR 18 HE2 -0.11 0.02 -0.02 -0.04 6.85 6.70 2v1nA12 PHE 19 H -0.01 0.81 0.14 -0.55 8.34 8.72 2v1nA12 PHE 19 HA -0.17 0.05 0.55 -0.75 4.62 4.29 2v1nA12 PHE 19 HB2 -0.08 0.10 0.13 -0.04 3.15 3.26 2v1nA12 PHE 19 HB3 -0.11 0.01 0.15 -0.04 3.06 3.07 2v1nA12 PHE 19 HD2 -0.09 0.03 -0.03 -0.04 7.28 7.15 2v1nA12 PHE 19 HE2 0.00 -0.00 0.01 -0.04 7.38 7.36 2v1nA12 PHE 19 HZ -0.08 0.01 0.02 -0.04 7.32 7.23 2v1nA12 SER 20 H -0.01 0.52 -0.11 -0.55 8.46 8.32 2v1nA12 SER 20 HA 0.10 -0.07 0.70 -0.75 4.49 4.47 2v1nA12 SER 20 HB2 0.11 -0.09 0.12 -0.04 3.95 4.05 2v1nA12 SER 20 HB3 -0.25 -0.07 0.13 -0.04 3.93 3.70 2v1nA12 GLU 21 H 0.02 0.30 -0.37 -0.55 8.60 8.01 2v1nA12 GLU 21 HA 0.05 0.02 0.59 -0.75 4.29 4.19 2v1nA12 GLU 21 HB2 0.04 0.11 0.19 -0.04 2.09 2.39 2v1nA12 GLU 21 HB3 -0.01 0.11 0.20 -0.04 1.99 2.24 2v1nA12 GLU 21 HG2 0.04 -0.01 0.02 -0.04 2.34 2.35 2v1nA12 GLU 21 HG3 0.02 -0.01 -0.08 -0.04 2.34 2.23 2v1nA12 GLU 22 H -0.03 0.36 -0.17 -0.55 8.60 8.22 2v1nA12 GLU 22 HA 0.02 0.07 0.65 -0.75 4.29 4.28 2v1nA12 GLU 22 HB2 -0.15 0.06 0.12 -0.04 2.09 2.09 2v1nA12 GLU 22 HB3 0.06 0.03 0.16 -0.04 1.99 2.20 2v1nA12 GLU 22 HG2 0.05 0.02 -0.02 -0.04 2.34 2.35 2v1nA12 GLU 22 HG3 0.19 0.00 -0.07 -0.04 2.34 2.42 2v1nA12 PHE 23 H 0.12 0.79 0.10 -0.55 8.34 8.80 2v1nA12 PHE 23 HA -0.61 0.06 0.49 -0.75 4.62 3.80 2v1nA12 PHE 23 HB2 -0.23 0.05 0.09 -0.04 3.15 3.02 2v1nA12 PHE 23 HB3 -0.20 -0.02 0.18 -0.04 3.06 2.97 2v1nA12 PHE 23 HD2 -0.87 0.03 -0.04 -0.04 7.28 6.36 2v1nA12 PHE 23 HE2 -1.94 -0.04 -0.06 -0.04 7.38 5.30 2v1nA12 PHE 23 HZ -1.26 -0.06 -0.07 -0.04 7.32 5.89 2v1nA12 ARG 24 H 0.02 0.50 0.07 -0.55 8.46 8.50 2v1nA12 ARG 24 HA -0.27 -0.03 0.39 -0.75 4.34 3.68 2v1nA12 ARG 24 HB2 0.21 -0.10 0.13 -0.04 1.90 2.09 2v1nA12 ARG 24 HB3 0.17 0.15 0.11 -0.04 1.80 2.19 2v1nA12 ARG 24 HG2 0.21 0.03 -0.01 -0.04 1.67 1.86 2v1nA12 ARG 24 HG3 0.06 -0.01 0.08 -0.04 1.67 1.76 2v1nA12 ARG 24 HD2 0.50 -0.02 -0.02 -0.04 3.22 3.64 2v1nA12 ARG 24 HD3 0.11 0.01 -0.02 -0.04 3.22 3.28 2v1nA12 ASN 25 H 0.00 0.32 -0.28 -0.55 8.53 8.03 2v1nA12 ASN 25 HA 0.01 0.05 0.48 -0.75 4.76 4.55 2v1nA12 ASN 25 HB2 0.03 0.14 0.19 -0.04 2.88 3.20 2v1nA12 ASN 25 HB3 0.02 0.05 0.15 -0.04 2.79 2.97 2v1nA12 ASN 25 HD21 0.02 0.09 0.04 -0.04 7.03 7.15 2v1nA12 ASN 25 HD22 0.02 -0.04 0.01 -0.04 7.74 7.69 2v1nA12 ASP 26 H 0.00 0.36 -0.13 -0.55 8.40 8.09 2v1nA12 ASP 26 HA 0.04 0.03 0.47 -0.75 4.63 4.41 2v1nA12 ASP 26 HB2 0.17 0.20 0.24 -0.04 2.71 3.28 2v1nA12 ASP 26 HB3 0.32 -0.03 0.05 -0.04 2.70 3.00 2v1nA12 PHE 27 H -0.14 0.63 -0.01 -0.55 8.34 8.26 2v1nA12 PHE 27 HA -0.16 0.01 0.43 -0.75 4.62 4.14 2v1nA12 PHE 27 HB2 -0.95 0.03 0.10 -0.04 3.15 2.30 2v1nA12 PHE 27 HB3 -0.72 0.03 0.00 -0.04 3.06 2.33 2v1nA12 PHE 27 HD2 -0.29 0.06 -0.19 -0.04 7.28 6.82 2v1nA12 PHE 27 HE2 -0.02 -0.02 -0.14 -0.04 7.38 7.16 2v1nA12 PHE 27 HZ 0.05 -0.12 -0.00 -0.04 7.32 7.22 2v1nA12 LEU 28 H -0.03 0.45 -0.29 -0.55 8.37 7.96 2v1nA12 LEU 28 HA -0.10 -0.00 0.60 -0.75 4.35 4.09 2v1nA12 LEU 28 HB2 0.00 0.13 0.20 -0.04 1.64 1.93 2v1nA12 LEU 28 HB3 -0.03 -0.05 0.08 -0.04 1.64 1.60 2v1nA12 LEU 28 HG 0.03 0.13 0.12 -0.04 1.64 1.88 2v1nA12 LEU 28 HD13 0.12 -0.02 0.02 -0.04 0.93 1.01 2v1nA12 LEU 28 HD23 0.08 -0.04 -0.04 -0.04 0.89 0.85 2v1nA12 GLU 29 H -0.02 0.52 -0.17 -0.55 8.60 8.38 2v1nA12 GLU 29 HA -0.04 0.02 0.52 -0.75 4.29 4.04 2v1nA12 GLU 29 HB2 -0.01 0.10 0.23 -0.04 2.09 2.37 2v1nA12 GLU 29 HB3 -0.01 -0.03 0.04 -0.04 1.99 1.95 2v1nA12 GLU 29 HG2 -0.01 -0.05 0.07 -0.04 2.34 2.31 2v1nA12 GLU 29 HG3 -0.00 0.11 0.11 -0.04 2.34 2.51 2v1nA12 LEU 30 H -0.02 0.67 0.04 -0.55 8.37 8.51 2v1nA12 LEU 30 HA 0.02 0.02 0.40 -0.75 4.35 4.03 2v1nA12 LEU 30 HB2 0.03 0.23 0.19 -0.04 1.64 2.04 2v1nA12 LEU 30 HB3 -0.04 -0.03 0.07 -0.04 1.64 1.60 2v1nA12 LEU 30 HG 0.08 -0.01 0.04 -0.04 1.64 1.70 2v1nA12 LEU 30 HD13 0.16 0.02 -0.09 -0.04 0.93 0.97 2v1nA12 LEU 30 HD23 0.17 -0.02 -0.06 -0.04 0.89 0.94 2v1nA12 LEU 31 H -0.15 0.60 -0.15 -0.55 8.37 8.13 2v1nA12 LEU 31 HA 0.03 -0.06 0.45 -0.75 4.35 4.02 2v1nA12 LEU 31 HB2 -0.41 -0.04 0.09 -0.04 1.64 1.23 2v1nA12 LEU 31 HB3 -0.27 0.11 0.15 -0.04 1.64 1.58 2v1nA12 LEU 31 HG -0.33 0.08 -0.14 -0.04 1.64 1.20 2v1nA12 LEU 31 HD13 0.03 -0.03 -0.08 -0.04 0.93 0.80 2v1nA12 LEU 31 HD23 -0.25 -0.04 -0.03 -0.04 0.89 0.52 2v1nA12 ARG 32 H -0.16 0.52 -0.13 -0.55 8.46 8.13 2v1nA12 ARG 32 HA -0.17 0.07 0.62 -0.75 4.34 4.11 2v1nA12 ARG 32 HB2 -0.09 0.07 0.23 -0.04 1.90 2.07 2v1nA12 ARG 32 HB3 -0.05 0.00 0.08 -0.04 1.80 1.79 2v1nA12 ARG 32 HG2 -0.37 -0.05 0.03 -0.04 1.67 1.24 2v1nA12 ARG 32 HG3 -0.47 0.11 0.12 -0.04 1.67 1.39 2v1nA12 ARG 32 HD2 0.04 -0.06 -0.03 -0.04 3.22 3.13 2v1nA12 ARG 32 HD3 0.08 -0.07 0.02 -0.04 3.22 3.20 2v1nA12 ARG 33 H -0.04 0.61 0.05 -0.55 8.46 8.53 2v1nA12 ARG 33 HA -0.02 0.05 0.49 -0.75 4.34 4.11 2v1nA12 ARG 33 HB2 -0.03 -0.02 -0.16 -0.04 1.90 1.65 2v1nA12 ARG 33 HB3 -0.02 0.21 -0.00 -0.04 1.80 1.95 2v1nA12 ARG 33 HG2 -0.01 0.04 0.07 -0.04 1.67 1.72 2v1nA12 ARG 33 HG3 -0.01 -0.05 0.09 -0.04 1.67 1.66 2v1nA12 ARG 33 HD2 -0.00 0.01 0.01 -0.04 3.22 3.19 2v1nA12 ARG 33 HD3 0.00 -0.08 -0.06 -0.04 3.22 3.05 2v1nA12 ARG 34 H -0.02 0.51 0.01 -0.55 8.46 8.41 2v1nA12 ARG 34 HA -0.18 0.11 0.36 -0.75 4.34 3.87 2v1nA12 ARG 34 HB2 -0.19 0.17 0.12 -0.04 1.90 1.96 2v1nA12 ARG 34 HB3 -0.65 -0.07 0.02 -0.04 1.80 1.05 2v1nA12 ARG 34 HG2 -0.06 -0.05 -0.01 -0.04 1.67 1.51 2v1nA12 ARG 34 HG3 -0.02 -0.03 0.03 -0.04 1.67 1.60 2v1nA12 ARG 34 HD2 -0.14 0.04 -0.00 -0.04 3.22 3.08 2v1nA12 ARG 34 HD3 -0.05 -0.01 -0.02 -0.04 3.22 3.10 2v1nA12 PHE 35 H 0.11 0.19 -0.19 -0.55 8.34 7.89 2v1nA12 PHE 35 HA -0.01 0.11 0.71 -0.75 4.62 4.68 2v1nA12 PHE 35 HB2 -0.09 0.14 0.09 -0.04 3.15 3.24 2v1nA12 PHE 35 HB3 -0.02 -0.09 -0.06 -0.04 3.06 2.85 2v1nA12 PHE 35 HD2 -0.06 0.07 -0.04 -0.04 7.28 7.20 2v1nA12 PHE 35 HE2 -0.04 -0.01 -0.11 -0.04 7.38 7.18 2v1nA12 PHE 35 HZ -0.01 0.00 -0.13 -0.04 7.32 7.14 2v1nA12 GLY 36 H 0.05 0.31 -0.05 -0.55 8.43 8.19 2v1nA12 GLY 36 HA2 0.06 -0.02 0.46 -0.51 4.01 3.99 2v1nA12 GLY 36 HA3 0.04 0.21 0.41 -0.51 4.01 4.16 2v1nA12 THR 37 H 0.09 0.31 0.11 -0.55 8.28 8.24 2v1nA12 THR 37 HA 0.18 0.00 0.45 -0.75 4.39 4.27 2v1nA12 THR 37 HB 0.07 -0.01 -0.01 -0.04 4.32 4.33 2v1nA12 THR 37 HG23 0.17 -0.04 -0.18 -0.04 1.22 1.13 2v1nA12 LYS 38 H 0.12 0.30 0.08 -0.55 8.42 8.38 2v1nA12 LYS 38 HA 0.07 0.05 0.61 -0.75 4.32 4.29 2v1nA12 LYS 38 HB2 0.10 0.17 -0.22 -0.04 1.87 1.87 2v1nA12 LYS 38 HB3 0.15 0.00 -0.17 -0.04 1.79 1.74 2v1nA12 LYS 38 HG2 0.08 -0.19 0.13 -0.04 1.46 1.43 2v1nA12 LYS 38 HG3 0.07 0.02 0.04 -0.04 1.46 1.55 2v1nA12 LYS 38 HD2 0.15 0.11 -0.23 -0.04 1.69 1.68 2v1nA12 LYS 38 HD3 0.10 -0.05 0.00 -0.04 1.68 1.69 2v1nA12 LYS 38 HE2 0.08 -0.00 -0.01 -0.04 2.99 3.02 2v1nA12 LYS 38 HE3 0.18 0.07 -0.05 -0.04 2.99 3.15 2v1nA12 ARG 39 H 0.08 0.14 0.09 -0.55 8.46 8.21 2v1nA12 ARG 39 HA 0.10 0.15 0.30 -0.75 4.34 4.14 2v1nA12 ARG 39 HB2 0.14 -0.04 -0.11 -0.04 1.90 1.85 2v1nA12 ARG 39 HB3 0.06 -0.00 -0.01 -0.04 1.80 1.80 2v1nA12 ARG 39 HG2 0.11 -0.00 0.04 -0.04 1.67 1.77 2v1nA12 ARG 39 HG3 0.00 -0.01 -0.03 -0.04 1.67 1.59 2v1nA12 ARG 39 HD2 0.07 -0.02 0.13 -0.04 3.22 3.35 2v1nA12 ARG 39 HD3 0.03 0.02 0.04 -0.04 3.22 3.27 2v1nA12 VAL 40 H 0.08 0.89 0.50 -0.55 8.24 9.16 2v1nA12 VAL 40 HA 0.12 0.14 0.82 -0.75 4.13 4.46 2v1nA12 VAL 40 HB -0.21 -0.09 -0.13 -0.04 2.12 1.65 2v1nA12 VAL 40 HG13 -0.04 0.08 -0.14 -0.04 0.97 0.83 2v1nA12 VAL 40 HG23 -0.43 0.01 -0.02 -0.04 0.95 0.46 2v1nA12 HIS 41 H 0.06 0.22 0.15 -0.55 8.41 8.29 2v1nA12 HIS 41 HA -0.31 0.31 0.97 -0.75 4.63 4.85 2v1nA12 HIS 41 HB2 -0.59 0.10 0.04 -0.04 3.26 2.76 2v1nA12 HIS 41 HB3 -0.10 -0.02 0.19 -0.04 3.20 3.23 2v1nA12 HIS 41 HD2 -0.93 0.05 -0.17 -0.04 6.97 5.87 2v1nA12 HIS 41 HE1 0.08 0.00 0.07 -0.04 7.75 7.85 2v1nA12 ASN 42 H -0.28 0.37 0.21 -0.55 8.53 8.28 2v1nA12 ASN 42 HA 0.20 0.09 0.29 -0.75 4.76 4.59 2v1nA12 ASN 42 HB2 -0.04 0.02 0.12 -0.04 2.88 2.94 2v1nA12 ASN 42 HB3 0.37 -0.01 0.01 -0.04 2.79 3.11 2v1nA12 ASN 42 HD21 -0.76 -0.07 -0.10 -0.04 7.03 6.06 2v1nA12 ASN 42 HD22 -0.43 0.07 -0.11 -0.04 7.74 7.23 2v1nA12 ASN 43 H 0.20 0.14 -0.19 -0.55 8.53 8.14 2v1nA12 ASN 43 HA 0.38 0.03 0.55 -0.75 4.76 4.96 2v1nA12 ASN 43 HB2 0.41 0.06 0.04 -0.04 2.88 3.34 2v1nA12 ASN 43 HB3 0.25 0.07 0.08 -0.04 2.79 3.14 2v1nA12 ASN 43 HD21 0.22 0.03 0.02 -0.04 7.03 7.25 2v1nA12 ASN 43 HD22 0.18 -0.03 -0.05 -0.04 7.74 7.81 2v1nA12 ILE 44 H 0.25 0.44 -0.17 -0.55 8.25 8.22 2v1nA12 ILE 44 HA 0.15 0.10 0.56 -0.75 4.18 4.24 2v1nA12 ILE 44 HB 0.08 0.10 0.18 -0.04 1.89 2.22 2v1nA12 ILE 44 HG12 0.09 0.03 0.00 -0.04 1.49 1.57 2v1nA12 ILE 44 HG13 0.14 -0.12 0.07 -0.04 1.21 1.26 2v1nA12 ILE 44 HG23 0.15 0.02 -0.05 -0.04 0.93 1.01 2v1nA12 ILE 44 HD13 0.10 0.01 0.05 -0.04 0.88 0.99 2v1nA12 VAL 45 H 0.04 0.23 -0.09 -0.55 8.24 7.87 2v1nA12 VAL 45 HA -0.13 0.14 0.38 -0.75 4.13 3.77 2v1nA12 VAL 45 HB -0.47 -0.01 0.03 -0.04 2.12 1.63 2v1nA12 VAL 45 HG13 -0.79 0.04 -0.13 -0.04 0.97 0.05 2v1nA12 VAL 45 HG23 -1.05 0.02 -0.07 -0.04 0.95 -0.20 2v1nA12 TYR 46 H 0.45 0.58 -0.02 -0.55 8.29 8.75 2v1nA12 TYR 46 HA 0.71 0.06 0.43 -0.75 4.56 5.00 2v1nA12 TYR 46 HB2 0.38 0.15 0.16 -0.04 3.06 3.70 2v1nA12 TYR 46 HB3 0.18 0.02 0.09 -0.04 2.98 3.23 2v1nA12 TYR 46 HD2 0.14 0.01 0.01 -0.04 7.15 7.28 2v1nA12 TYR 46 HE2 -0.49 0.07 -0.13 -0.04 6.85 6.25 2v1nA12 ASN 47 H 0.33 0.30 -0.20 -0.55 8.53 8.41 2v1nA12 ASN 47 HA 0.19 0.01 0.33 -0.75 4.76 4.54 2v1nA12 ASN 47 HB2 0.20 0.17 0.16 -0.04 2.88 3.37 2v1nA12 ASN 47 HB3 0.15 0.01 0.04 -0.04 2.79 2.95 2v1nA12 ASN 47 HD21 0.29 0.76 0.26 -0.04 7.03 8.30 2v1nA12 ASN 47 HD22 0.48 -0.16 0.04 -0.04 7.74 8.05 2v1nA12 GLU 48 H 0.21 0.09 -0.61 -0.55 8.60 7.74 2v1nA12 GLU 48 HA 0.13 0.08 0.56 -0.75 4.29 4.30 2v1nA12 GLU 48 HB2 0.20 0.07 0.09 -0.04 2.09 2.41 2v1nA12 GLU 48 HB3 0.17 0.04 0.10 -0.04 1.99 2.26 2v1nA12 GLU 48 HG2 0.19 0.00 -0.11 -0.04 2.34 2.38 2v1nA12 GLU 48 HG3 0.13 0.00 0.07 -0.04 2.34 2.50 2v1nA12 TYR 49 H 0.30 0.42 -0.13 -0.55 8.29 8.32 2v1nA12 TYR 49 HA 0.17 0.05 0.42 -0.75 4.56 4.44 2v1nA12 TYR 49 HB2 0.09 -0.05 0.00 -0.04 3.06 3.07 2v1nA12 TYR 49 HB3 0.24 0.10 0.22 -0.04 2.98 3.50 2v1nA12 TYR 49 HD2 0.20 0.02 0.01 -0.04 7.15 7.33 2v1nA12 TYR 49 HE2 0.17 0.03 -0.03 -0.04 6.85 6.98 2v1nA12 ILE 50 H 0.05 0.71 0.05 -0.55 8.25 8.51 2v1nA12 ILE 50 HA -0.32 -0.01 0.21 -0.75 4.18 3.31 2v1nA12 ILE 50 HB 0.24 -0.07 0.09 -0.04 1.89 2.10 2v1nA12 ILE 50 HG12 0.14 0.24 0.01 -0.04 1.49 1.85 2v1nA12 ILE 50 HG13 0.12 0.07 -0.19 -0.04 1.21 1.18 2v1nA12 ILE 50 HG23 -0.02 0.04 -0.01 -0.04 0.93 0.90 2v1nA12 ILE 50 HD13 -0.01 -0.02 -0.11 -0.04 0.88 0.70 2v1nA12 SER 51 H 0.06 0.18 -0.78 -0.55 8.46 7.37 2v1nA12 SER 51 HA -0.02 0.05 0.63 -0.75 4.49 4.40 2v1nA12 SER 51 HB2 -0.01 0.15 0.16 -0.04 3.95 4.21 2v1nA12 SER 51 HB3 -0.06 -0.09 0.17 -0.04 3.93 3.91 2v1nA12 HIS 52 H 0.04 0.75 -0.43 -0.55 8.41 8.23 2v1nA12 HIS 52 HA -0.02 0.05 0.40 -0.75 4.63 4.30 2v1nA12 HIS 52 HB2 -0.11 0.22 -0.13 -0.04 3.26 3.20 2v1nA12 HIS 52 HB3 -0.03 -0.19 0.11 -0.04 3.20 3.04 2v1nA12 HIS 52 HD2 -0.02 0.15 -0.09 -0.04 6.97 6.97 2v1nA12 HIS 52 HE1 0.01 -0.05 0.03 -0.04 7.75 7.71 2v1nA12 ARG 53 H 0.09 0.16 0.12 -0.55 8.46 8.28 2v1nA12 ARG 53 HA 0.04 0.08 0.38 -0.75 4.34 4.08 2v1nA12 ARG 53 HB2 0.04 0.02 0.04 -0.04 1.90 1.95 2v1nA12 ARG 53 HB3 0.04 0.01 0.13 -0.04 1.80 1.94 2v1nA12 ARG 53 HG2 0.03 0.03 0.04 -0.04 1.67 1.73 2v1nA12 ARG 53 HG3 0.03 -0.12 0.12 -0.04 1.67 1.65 2v1nA12 ARG 53 HD2 0.03 0.01 -0.03 -0.04 3.22 3.19 2v1nA12 ARG 53 HD3 0.03 0.03 -0.29 -0.04 3.22 2.95 2v1nA12 GLU 54 H -0.01 0.09 -0.24 -0.55 8.60 7.89 2v1nA12 GLU 54 HA 0.03 0.05 0.21 -0.75 4.29 3.83 2v1nA12 GLU 54 HB2 0.09 -0.01 0.06 -0.04 2.09 2.18 2v1nA12 GLU 54 HB3 0.01 -0.03 0.05 -0.04 1.99 1.97 2v1nA12 GLU 54 HG2 -0.22 -0.02 -0.21 -0.04 2.34 1.85 2v1nA12 GLU 54 HG3 -1.08 -0.04 -0.34 -0.04 2.34 0.84 2v1nA12 HIS 55 H 0.07 0.31 -0.39 -0.55 8.41 7.86 2v1nA12 HIS 55 HA -0.07 -0.06 0.40 -0.75 4.63 4.15 2v1nA12 HIS 55 HB2 -0.03 0.17 0.13 -0.04 3.26 3.50 2v1nA12 HIS 55 HB3 -0.02 -0.01 0.15 -0.04 3.20 3.28 2v1nA12 HIS 55 HD2 -0.03 0.01 -0.05 -0.04 6.97 6.86 2v1nA12 HIS 55 HE1 0.04 -0.04 -0.09 -0.04 7.75 7.61 2v1nA12 ILE 56 H -0.21 0.33 0.33 -0.55 8.25 8.15 2v1nA12 ILE 56 HA -0.47 0.05 0.67 -0.75 4.18 3.68 2v1nA12 ILE 56 HB 0.13 0.02 0.08 -0.04 1.89 2.08 2v1nA12 ILE 56 HG12 -0.55 -0.02 0.03 -0.04 1.49 0.91 2v1nA12 ILE 56 HG13 -0.09 0.19 -0.34 -0.04 1.21 0.93 2v1nA12 ILE 56 HG23 -0.39 -0.03 -0.16 -0.04 0.93 0.31 2v1nA12 ILE 56 HD13 0.01 -0.03 0.00 -0.04 0.88 0.82 2v1nA12 HIS 57 H -0.39 0.23 0.19 -0.55 8.41 7.89 2v1nA12 HIS 57 HA -0.95 0.22 0.83 -0.75 4.63 3.97 2v1nA12 HIS 57 HB2 -0.31 0.07 0.01 -0.04 3.26 3.00 2v1nA12 HIS 57 HB3 -0.30 -0.07 0.01 -0.04 3.20 2.79 2v1nA12 HIS 57 HD2 -0.45 -0.18 0.08 -0.04 6.97 6.38 2v1nA12 HIS 57 HE1 0.09 0.06 -0.05 -0.04 7.75 7.81 2v1nA12 MET 58 H -0.91 0.22 0.06 -0.55 8.47 7.30 2v1nA12 MET 58 HA -0.22 0.11 0.11 -0.75 4.52 3.76 2v1nA12 MET 58 HB2 0.17 -0.03 0.02 -0.04 2.15 2.28 2v1nA12 MET 58 HB3 -0.10 0.04 0.06 -0.04 2.03 1.99 2v1nA12 MET 58 HG2 0.10 -0.01 -0.14 -0.04 2.63 2.54 2v1nA12 MET 58 HG3 -0.01 0.07 -0.22 -0.04 2.56 2.36 2v1nA12 MET 58 HE3 0.32 -0.02 -0.07 -0.04 2.10 2.29 2v1nA12 ASN 59 H -0.17 0.06 -0.80 -0.55 8.53 7.09 2v1nA12 ASN 59 HA -0.04 0.16 0.40 -0.75 4.76 4.51 2v1nA12 ASN 59 HB2 -0.09 0.03 -0.03 -0.04 2.88 2.75 2v1nA12 ASN 59 HB3 -0.06 0.07 0.06 -0.04 2.79 2.82 2v1nA12 ASN 59 HD21 -0.02 -0.04 -0.08 -0.04 7.03 6.85 2v1nA12 ASN 59 HD22 -0.02 0.14 -0.01 -0.04 7.74 7.81 2v1nA12 ALA 60 H -0.22 0.59 -0.01 -0.55 8.40 8.21 2v1nA12 ALA 60 HA -0.06 0.10 0.59 -0.75 4.34 4.21 2v1nA12 ALA 60 HB3 -0.59 0.00 0.18 -0.04 1.41 0.96 2v1nA12 THR 61 H -0.13 0.31 -0.65 -0.55 8.28 7.26 2v1nA12 THR 61 HA -0.35 0.13 0.51 -0.75 4.39 3.92 2v1nA12 THR 61 HB -1.35 -0.07 0.12 -0.04 4.32 2.98 2v1nA12 THR 61 HG23 -0.16 -0.03 -0.32 -0.04 1.22 0.67 2v1nA12 GLN 62 H -1.13 0.09 0.11 -0.55 8.47 7.00 2v1nA12 GLN 62 HA -0.25 0.15 0.61 -0.75 4.36 4.12 2v1nA12 GLN 62 HB2 -0.27 0.02 0.19 -0.04 2.15 2.04 2v1nA12 GLN 62 HB3 -0.39 0.11 0.01 -0.04 2.02 1.71 2v1nA12 GLN 62 HG2 -1.18 -0.06 -0.02 -0.04 2.40 1.10 2v1nA12 GLN 62 HG3 -0.62 -0.00 -0.07 -0.04 2.39 1.66 2v1nA12 GLN 62 HE21 -0.27 -0.02 -0.03 -0.04 6.97 6.62 2v1nA12 GLN 62 HE22 -0.16 0.04 -0.01 -0.04 7.69 7.51 2v1nA12 TRP 63 H -0.17 0.14 0.06 -0.55 7.97 7.45 2v1nA12 TRP 63 HA -0.05 0.17 0.71 -0.75 4.62 4.69 2v1nA12 TRP 63 HB2 -0.03 0.14 0.00 -0.04 3.23 3.29 2v1nA12 TRP 63 HB3 0.01 -0.29 -0.07 -0.04 3.23 2.85 2v1nA12 TRP 63 HD1 -0.06 0.12 -0.27 -0.04 7.22 6.96 2v1nA12 TRP 63 HE1 -0.43 0.08 -0.04 -0.04 10.20 9.77 2v1nA12 TRP 63 HE3 -0.23 0.05 -0.00 -0.04 7.59 7.36 2v1nA12 TRP 63 HZ2 -2.23 0.07 -0.02 -0.04 7.44 5.22 2v1nA12 TRP 63 HZ3 -0.49 0.05 -0.05 -0.04 7.13 6.60 2v1nA12 TRP 63 HH2 -0.32 0.06 -0.01 -0.04 7.19 6.88 2v1nA12 GLU 64 H 0.13 -0.03 0.10 -0.55 8.60 8.25 2v1nA12 GLU 64 HA 0.04 0.27 0.61 -0.75 4.29 4.45 2v1nA12 GLU 64 HB2 0.04 0.08 -0.02 -0.04 2.09 2.15 2v1nA12 GLU 64 HB3 0.03 -0.14 0.12 -0.04 1.99 1.95 2v1nA12 GLU 64 HG2 0.02 0.00 -0.23 -0.04 2.34 2.09 2v1nA12 GLU 64 HG3 0.02 0.07 -0.03 -0.04 2.34 2.36 2v1nA12 THR 65 H 0.00 -0.09 0.06 -0.55 8.28 7.71 2v1nA12 THR 65 HA 0.03 0.28 0.73 -0.75 4.39 4.67 2v1nA12 THR 65 HB 0.02 0.13 -0.15 -0.04 4.32 4.28 2v1nA12 THR 65 HG23 -0.01 -0.03 0.02 -0.04 1.22 1.16 2v1nA12 LEU 66 H 0.04 0.19 -0.15 -0.55 8.37 7.90 2v1nA12 LEU 66 HA 0.08 0.05 0.32 -0.75 4.35 4.06 2v1nA12 LEU 66 HB2 0.06 0.08 -0.19 -0.04 1.64 1.54 2v1nA12 LEU 66 HB3 -0.14 0.11 0.23 -0.04 1.64 1.79 2v1nA12 LEU 66 HG 0.05 -0.00 0.01 -0.04 1.64 1.66 2v1nA12 LEU 66 HD13 0.35 0.01 -0.08 -0.04 0.93 1.18 2v1nA12 LEU 66 HD23 -0.15 -0.01 -0.01 -0.04 0.89 0.68 2v1nA12 THR 67 H -0.41 0.40 -0.46 -0.55 8.28 7.26 2v1nA12 THR 67 HA -1.84 0.14 0.28 -0.75 4.39 2.22 2v1nA12 THR 67 HB -0.24 -0.09 0.05 -0.04 4.32 3.99 2v1nA12 THR 67 HG23 -0.24 0.04 -0.05 -0.04 1.22 0.93 2v1nA12 ASP 68 H -0.19 -0.06 -0.14 -0.55 8.40 7.46 2v1nA12 ASP 68 HA -0.13 0.22 0.66 -0.75 4.63 4.62 2v1nA12 ASP 68 HB2 0.02 -0.10 0.15 -0.04 2.71 2.74 2v1nA12 ASP 68 HB3 0.21 -0.05 0.09 -0.04 2.70 2.91 2v1nA12 PHE 69 H -0.29 0.14 -0.26 -0.55 8.34 7.37 2v1nA12 PHE 69 HA -2.33 0.11 0.57 -0.75 4.62 2.22 2v1nA12 PHE 69 HB2 -0.63 -0.04 0.06 -0.04 3.15 2.49 2v1nA12 PHE 69 HB3 -0.42 0.14 0.16 -0.04 3.06 2.89 2v1nA12 PHE 69 HD2 -0.75 -0.06 0.03 -0.04 7.28 6.46 2v1nA12 PHE 69 HE2 -0.15 0.02 -0.06 -0.04 7.38 7.14 2v1nA12 PHE 69 HZ -0.92 0.07 -0.10 -0.04 7.32 6.33 2v1nA12 THR 70 H -0.63 0.32 -0.08 -0.55 8.28 7.33 2v1nA12 THR 70 HA -0.53 0.06 0.49 -0.75 4.39 3.66 2v1nA12 THR 70 HB -0.32 0.07 -0.03 -0.04 4.32 3.99 2v1nA12 THR 70 HG23 -0.31 -0.00 -0.11 -0.04 1.22 0.75 2v1nA12 LYS 71 H -0.37 0.32 -0.13 -0.55 8.42 7.68 2v1nA12 LYS 71 HA -0.05 0.12 0.51 -0.75 4.32 4.14 2v1nA12 LYS 71 HB2 -0.03 0.03 0.10 -0.04 1.87 1.94 2v1nA12 LYS 71 HB3 0.01 0.03 0.04 -0.04 1.79 1.83 2v1nA12 LYS 71 HG2 -0.15 0.01 -0.00 -0.04 1.46 1.28 2v1nA12 LYS 71 HG3 -0.01 -0.01 -0.00 -0.04 1.46 1.40 2v1nA12 LYS 71 HD2 0.05 0.03 -0.00 -0.04 1.69 1.73 2v1nA12 LYS 71 HD3 -0.06 -0.04 -0.08 -0.04 1.68 1.45 2v1nA12 LYS 71 HE2 0.00 -0.05 -0.04 -0.04 2.99 2.86 2v1nA12 LYS 71 HE3 0.08 -0.03 -0.05 -0.04 2.99 2.95 2v1nA12 TRP 72 H -0.06 0.22 -0.38 -0.55 7.97 7.20 2v1nA12 TRP 72 HA -0.01 0.12 0.57 -0.75 4.62 4.55 2v1nA12 TRP 72 HB2 0.17 0.05 0.09 -0.04 3.23 3.50 2v1nA12 TRP 72 HB3 -0.19 -0.01 0.17 -0.04 3.23 3.16 2v1nA12 TRP 72 HD1 0.18 0.03 0.00 -0.04 7.22 7.39 2v1nA12 TRP 72 HE1 0.15 0.03 -0.03 -0.04 10.20 10.31 2v1nA12 TRP 72 HE3 -0.02 0.03 -0.05 -0.04 7.59 7.50 2v1nA12 TRP 72 HZ2 0.16 0.03 -0.04 -0.04 7.44 7.55 2v1nA12 TRP 72 HZ3 0.28 -0.01 -0.03 -0.04 7.13 7.33 2v1nA12 TRP 72 HH2 0.21 0.03 -0.03 -0.04 7.19 7.36 2v1nA12 LEU 73 H -0.04 0.65 0.07 -0.55 8.37 8.50 2v1nA12 LEU 73 HA -0.38 0.04 0.52 -0.75 4.35 3.77 2v1nA12 LEU 73 HB2 0.17 -0.03 0.09 -0.04 1.64 1.82 2v1nA12 LEU 73 HB3 -0.39 0.15 0.14 -0.04 1.64 1.51 2v1nA12 LEU 73 HG -0.11 -0.01 -0.19 -0.04 1.64 1.29 2v1nA12 LEU 73 HD13 0.06 0.01 -0.05 -0.04 0.93 0.90 2v1nA12 LEU 73 HD23 -0.38 -0.01 -0.13 -0.04 0.89 0.34 2v1nA12 GLY 74 H -0.16 0.21 -0.32 -0.55 8.43 7.61 2v1nA12 GLY 74 HA2 -0.07 0.14 0.21 -0.51 4.01 3.78 2v1nA12 GLY 74 HA3 -0.09 0.42 0.54 -0.51 4.01 4.36 2v1nA12 ARG 75 H -0.15 0.03 -0.63 -0.55 8.46 7.16 2v1nA12 ARG 75 HA -0.08 0.08 0.58 -0.75 4.34 4.16 2v1nA12 ARG 75 HB2 -0.02 0.23 0.25 -0.04 1.90 2.32 2v1nA12 ARG 75 HB3 -0.17 0.02 0.24 -0.04 1.80 1.86 2v1nA12 ARG 75 HG2 -0.06 0.00 -0.13 -0.04 1.67 1.45 2v1nA12 ARG 75 HG3 -0.01 -0.02 0.04 -0.04 1.67 1.65 2v1nA12 ARG 75 HD2 0.11 -0.03 -0.01 -0.04 3.22 3.26 2v1nA12 ARG 75 HD3 0.09 -0.03 -0.00 -0.04 3.22 3.24 2v1nA12 GLU 76 H -0.44 0.68 0.16 -0.55 8.60 8.45 2v1nA12 GLU 76 HA -0.28 0.05 0.39 -0.75 4.29 3.70 2v1nA12 GLU 76 HB2 -0.67 -0.04 0.10 -0.04 2.09 1.44 2v1nA12 GLU 76 HB3 -0.46 -0.01 0.04 -0.04 1.99 1.51 2v1nA12 GLU 76 HG2 -1.32 0.08 0.08 -0.04 2.34 1.14 2v1nA12 GLU 76 HG3 -2.36 -0.09 -0.05 -0.04 2.34 -0.19 2v1nA12 GLY 77 H -0.20 0.15 -0.60 -0.55 8.43 7.23 2v1nA12 GLY 77 HA2 -0.13 0.11 0.54 -0.51 4.01 4.03 2v1nA12 GLY 77 HA3 -0.14 0.06 0.15 -0.51 4.01 3.58 2v1nA12 LEU 78 H -0.20 0.24 0.05 -0.55 8.37 7.90 2v1nA12 LEU 78 HA -0.20 0.19 0.87 -0.75 4.35 4.45 2v1nA12 LEU 78 HB2 -0.13 -0.02 0.11 -0.04 1.64 1.56 2v1nA12 LEU 78 HB3 0.10 -0.04 0.03 -0.04 1.64 1.69 2v1nA12 LEU 78 HG -0.15 0.03 -0.31 -0.04 1.64 1.16 2v1nA12 LEU 78 HD13 -0.10 -0.02 -0.03 -0.04 0.93 0.73 2v1nA12 LEU 78 HD23 0.04 0.04 -0.02 -0.04 0.89 0.90 2v1nA12 CYS 79 H -0.14 0.56 0.09 -0.55 8.50 8.46 2v1nA12 CYS 79 HA -0.12 0.05 0.57 -0.75 4.58 4.32 2v1nA12 CYS 79 HB2 -0.06 -0.07 -0.30 -0.04 2.97 2.50 2v1nA12 CYS 79 HB3 0.02 0.01 -0.23 -0.04 2.97 2.73 2v1nA12 LYS 80 H -0.04 0.89 0.22 -0.55 8.42 8.93 2v1nA12 LYS 80 HA -0.03 0.14 0.80 -0.75 4.32 4.47 2v1nA12 LYS 80 HB2 -0.02 0.03 0.11 -0.04 1.87 1.95 2v1nA12 LYS 80 HB3 -0.02 -0.02 0.10 -0.04 1.79 1.80 2v1nA12 LYS 80 HG2 -0.07 0.03 -0.13 -0.04 1.46 1.26 2v1nA12 LYS 80 HG3 -0.04 -0.02 -0.03 -0.04 1.46 1.33 2v1nA12 LYS 80 HD2 -0.04 -0.02 0.02 -0.04 1.69 1.62 2v1nA12 LYS 80 HD3 -0.06 0.06 -0.13 -0.04 1.68 1.50 2v1nA12 LYS 80 HE2 -0.06 0.01 -0.04 -0.04 2.99 2.87 2v1nA12 LYS 80 HE3 -0.07 -0.01 -0.09 -0.04 2.99 2.78 2v1nA12 VAL 81 H 0.02 0.27 0.21 -0.55 8.24 8.18 2v1nA12 VAL 81 HA 0.06 0.16 1.00 -0.75 4.13 4.60 2v1nA12 VAL 81 HB 0.36 -0.04 -0.05 -0.04 2.12 2.36 2v1nA12 VAL 81 HG13 0.11 0.02 -0.05 -0.04 0.97 1.01 2v1nA12 VAL 81 HG23 0.15 0.01 -0.10 -0.04 0.95 0.98 2v1nA12 ASP 82 H -0.01 0.70 0.32 -0.55 8.40 8.86 2v1nA12 ASP 82 HA -0.17 0.08 0.60 -0.75 4.63 4.39 2v1nA12 ASP 82 HB2 -0.05 0.07 -0.20 -0.04 2.71 2.49 2v1nA12 ASP 82 HB3 -0.04 -0.05 -0.10 -0.04 2.70 2.47 2v1nA12 GLU 83 H -0.32 0.24 0.19 -0.55 8.60 8.16 2v1nA12 GLU 83 HA -0.50 0.17 1.10 -0.75 4.29 4.31 2v1nA12 GLU 83 HB2 -1.56 -0.07 0.01 -0.04 2.09 0.43 2v1nA12 GLU 83 HB3 -0.47 0.00 0.09 -0.04 1.99 1.58 2v1nA12 GLU 83 HG2 -0.27 0.14 -0.04 -0.04 2.34 2.13 2v1nA12 GLU 83 HG3 -0.66 0.09 0.07 -0.04 2.34 1.79 2v1nA12 THR 84 H -0.10 0.55 0.32 -0.55 8.28 8.51 2v1nA12 THR 84 HA -0.09 0.19 0.73 -0.75 4.39 4.47 2v1nA12 THR 84 HB -0.09 0.07 0.11 -0.04 4.32 4.36 2v1nA12 THR 84 HG23 -0.22 0.03 -0.22 -0.04 1.22 0.78 2v1nA12 PRO 85 HA 0.00 0.15 0.71 -0.51 4.44 4.79 2v1nA12 PRO 85 HB2 -0.01 0.04 0.03 -0.04 2.28 2.31 2v1nA12 PRO 85 HB3 -0.00 0.05 0.17 -0.04 2.02 2.19 2v1nA12 PRO 85 HG2 -0.03 0.06 0.07 -0.04 2.03 2.10 2v1nA12 PRO 85 HG3 -0.02 0.05 0.05 -0.04 2.03 2.07 2v1nA12 PRO 85 HD2 -0.05 0.11 0.17 -0.04 3.68 3.88 2v1nA12 PRO 85 HD3 -0.05 0.16 0.20 -0.04 3.65 3.91 2v1nA12 LYS 86 H 0.06 0.05 -0.42 -0.55 8.42 7.55 2v1nA12 LYS 86 HA 0.07 0.21 0.75 -0.75 4.32 4.59 2v1nA12 LYS 86 HB2 0.03 0.00 -0.11 -0.04 1.87 1.75 2v1nA12 LYS 86 HB3 0.10 -0.00 -0.00 -0.04 1.79 1.84 2v1nA12 LYS 86 HG2 0.09 -0.03 0.10 -0.04 1.46 1.59 2v1nA12 LYS 86 HG3 0.04 0.05 0.07 -0.04 1.46 1.58 2v1nA12 LYS 86 HD2 0.03 0.01 0.00 -0.04 1.69 1.70 2v1nA12 LYS 86 HD3 0.02 0.01 -0.02 -0.04 1.68 1.65 2v1nA12 LYS 86 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 2v1nA12 LYS 86 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 2v1nA12 GLY 87 H 0.14 0.28 -0.15 -0.55 8.43 8.15 2v1nA12 GLY 87 HA2 0.36 0.16 0.83 -0.51 4.01 4.84 2v1nA12 GLY 87 HA3 0.26 0.03 0.25 -0.51 4.01 4.04 2v1nA12 TRP 88 H 0.44 0.14 0.18 -0.55 7.97 8.18 2v1nA12 TRP 88 HA 0.01 0.20 0.89 -0.75 4.62 4.97 2v1nA12 TRP 88 HB2 -0.16 -0.07 0.17 -0.04 3.23 3.12 2v1nA12 TRP 88 HB3 -0.21 0.01 -0.01 -0.04 3.23 2.97 2v1nA12 TRP 88 HD1 0.04 0.01 -0.03 -0.04 7.22 7.19 2v1nA12 TRP 88 HE1 0.02 0.04 -0.01 -0.04 10.20 10.21 2v1nA12 TRP 88 HE3 -0.13 0.03 -0.10 -0.04 7.59 7.35 2v1nA12 TRP 88 HZ2 -0.00 0.02 -0.03 -0.04 7.44 7.38 2v1nA12 TRP 88 HZ3 -0.08 0.05 -0.13 -0.04 7.13 6.92 2v1nA12 TRP 88 HH2 -0.03 0.06 -0.10 -0.04 7.19 7.08 2v1nA12 TYR 89 H 0.06 0.67 0.36 -0.55 8.29 8.83 2v1nA12 TYR 89 HA 0.01 0.16 0.79 -0.75 4.56 4.76 2v1nA12 TYR 89 HB2 -0.04 0.05 -0.03 -0.04 3.06 3.01 2v1nA12 TYR 89 HB3 0.01 0.01 -0.16 -0.04 2.98 2.80 2v1nA12 TYR 89 HD2 0.03 0.07 -0.33 -0.04 7.15 6.87 2v1nA12 TYR 89 HE2 0.11 -0.02 -0.43 -0.04 6.85 6.47 2v1nA12 ILE 90 H 0.04 0.76 0.40 -0.55 8.25 8.90 2v1nA12 ILE 90 HA 0.05 0.24 0.97 -0.75 4.18 4.69 2v1nA12 ILE 90 HB -0.00 0.10 -0.03 -0.04 1.89 1.91 2v1nA12 ILE 90 HG12 -0.02 -0.06 -0.01 -0.04 1.49 1.36 2v1nA12 ILE 90 HG13 0.02 0.01 -0.08 -0.04 1.21 1.12 2v1nA12 ILE 90 HG23 -0.05 -0.02 -0.20 -0.04 0.93 0.61 2v1nA12 ILE 90 HD13 0.07 -0.00 -0.14 -0.04 0.88 0.77 2v1nA12 GLN 91 H 0.04 0.79 0.16 -0.55 8.47 8.91 2v1nA12 GLN 91 HA 0.08 0.28 0.48 -0.75 4.36 4.44 2v1nA12 GLN 91 HB2 0.05 -0.06 -0.24 -0.04 2.15 1.86 2v1nA12 GLN 91 HB3 0.03 -0.03 -0.06 -0.04 2.02 1.92 2v1nA12 GLN 91 HG2 0.03 -0.04 -0.15 -0.04 2.40 2.20 2v1nA12 GLN 91 HG3 0.01 -0.02 -0.09 -0.04 2.39 2.24 2v1nA12 GLN 91 HE21 -0.01 0.07 -0.07 -0.04 6.97 6.91 2v1nA12 GLN 91 HE22 -0.01 -0.09 -0.09 -0.04 7.69 7.45 2v1nA12 TYR 92 H 0.16 0.21 0.05 -0.55 8.29 8.16 2v1nA12 TYR 92 HA -0.02 0.02 0.50 -0.75 4.56 4.31 2v1nA12 TYR 92 HB2 0.00 -0.07 0.06 -0.04 3.06 3.01 2v1nA12 TYR 92 HB3 0.02 0.03 0.13 -0.04 2.98 3.11 2v1nA12 TYR 92 HD2 0.00 -0.04 -0.06 -0.04 7.15 7.01 2v1nA12 TYR 92 HE2 -0.01 -0.16 0.05 -0.04 6.85 6.69 2v1nA12 ILE 93 H -0.92 0.72 0.19 -0.55 8.25 7.69 2v1nA12 ILE 93 HA -0.23 0.03 0.65 -0.75 4.18 3.88 2v1nA12 ILE 93 HB -0.42 0.08 -0.14 -0.04 1.89 1.37 2v1nA12 ILE 93 HG12 -0.16 0.01 -0.29 -0.04 1.49 1.02 2v1nA12 ILE 93 HG13 -0.20 -0.16 -0.75 -0.04 1.21 0.06 2v1nA12 ILE 93 HG23 -0.19 -0.00 -0.19 -0.04 0.93 0.51 2v1nA12 ILE 93 HD13 -0.12 0.01 -0.27 -0.04 0.88 0.46 2v1nA12 ASP 94 H -0.13 0.18 0.01 -0.55 8.40 7.91 2v1nA12 ASP 94 HA -0.00 0.06 0.48 -0.75 4.63 4.42 2v1nA12 ASP 94 HB2 0.05 -0.06 -0.11 -0.04 2.71 2.55 2v1nA12 ASP 94 HB3 0.04 0.05 -0.03 -0.04 2.70 2.72 2v1nA12 ARG 95 H -0.02 0.28 0.16 -0.55 8.46 8.33 2v1nA12 ARG 95 HA -0.06 0.09 0.24 -0.75 4.34 3.87 2v1nA12 ARG 95 HB2 0.07 -0.12 0.20 -0.04 1.90 2.01 2v1nA12 ARG 95 HB3 0.01 0.00 0.10 -0.04 1.80 1.86 2v1nA12 ARG 95 HG2 -0.16 0.12 0.07 -0.04 1.67 1.65 2v1nA12 ARG 95 HG3 -0.02 0.13 0.19 -0.04 1.67 1.93 2v1nA12 ARG 95 HD2 -0.01 -0.00 0.03 -0.04 3.22 3.20 2v1nA12 ARG 95 HD3 0.04 0.02 0.07 -0.04 3.22 3.32 2v1nA12 ASP 96 H 0.04 0.15 0.08 -0.55 8.40 8.12 2v1nA12 ASP 96 HA 0.01 0.29 0.85 -0.75 4.63 5.02 2v1nA12 ASP 96 HB2 0.01 0.11 0.09 -0.04 2.71 2.88 2v1nA12 ASP 96 HB3 0.02 -0.04 0.18 -0.04 2.70 2.82 2v1nA12 PRO 97 HA 0.03 0.07 0.22 -0.51 4.44 4.25 2v1nA12 PRO 97 HB2 0.01 0.02 0.05 -0.04 2.28 2.32 2v1nA12 PRO 97 HB3 0.01 0.06 0.08 -0.04 2.02 2.14 2v1nA12 PRO 97 HG2 0.00 0.06 0.06 -0.04 2.03 2.11 2v1nA12 PRO 97 HG3 0.01 0.14 -0.02 -0.04 2.03 2.12 2v1nA12 PRO 97 HD2 0.01 0.06 0.20 -0.04 3.68 3.91 2v1nA12 PRO 97 HD3 0.00 0.45 0.05 -0.04 3.65 4.11 2v1nA12 GLU 98 H 0.01 0.15 -0.23 -0.55 8.60 7.99 2v1nA12 GLU 98 HA 0.01 0.07 0.54 -0.75 4.29 4.15 2v1nA12 GLU 98 HB2 0.01 0.01 0.06 -0.04 2.09 2.13 2v1nA12 GLU 98 HB3 0.01 0.04 0.03 -0.04 1.99 2.03 2v1nA12 GLU 98 HG2 0.01 0.05 0.02 -0.04 2.34 2.38 2v1nA12 GLU 98 HG3 0.01 0.02 0.03 -0.04 2.34 2.37 2v1nA12 THR 99 H 0.02 0.22 -0.21 -0.55 8.28 7.76 2v1nA12 THR 99 HA 0.02 0.02 0.41 -0.75 4.39 4.08 2v1nA12 THR 99 HB 0.03 -0.02 0.20 -0.04 4.32 4.49 2v1nA12 THR 99 HG23 0.07 0.00 -0.04 -0.04 1.22 1.21 2v1nA12 ILE 100 H 0.04 0.15 -0.30 -0.55 8.25 7.59 2v1nA12 ILE 100 HA 0.04 0.19 0.65 -0.75 4.18 4.31 2v1nA12 ILE 100 HB 0.05 0.04 0.15 -0.04 1.89 2.09 2v1nA12 ILE 100 HG12 0.11 -0.03 -0.11 -0.04 1.49 1.41 2v1nA12 ILE 100 HG13 0.15 0.14 -0.07 -0.04 1.21 1.40 2v1nA12 ILE 100 HG23 0.05 -0.01 -0.11 -0.04 0.93 0.82 2v1nA12 ILE 100 HD13 0.15 -0.01 -0.21 -0.04 0.88 0.78 2v1nA12 ARG 101 H 0.02 0.59 0.13 -0.55 8.46 8.64 2v1nA12 ARG 101 HA 0.01 0.09 0.47 -0.75 4.34 4.16 2v1nA12 ARG 101 HB2 0.01 -0.02 0.20 -0.04 1.90 2.06 2v1nA12 ARG 101 HB3 0.01 -0.02 0.03 -0.04 1.80 1.78 2v1nA12 ARG 101 HG2 0.01 0.01 0.02 -0.04 1.67 1.68 2v1nA12 ARG 101 HG3 0.02 0.10 0.07 -0.04 1.67 1.82 2v1nA12 ARG 101 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.17 2v1nA12 ARG 101 HD3 0.01 -0.05 -0.06 -0.04 3.22 3.08 2v1nA12 ARG 102 H 0.01 0.80 0.12 -0.55 8.46 8.85 2v1nA12 ARG 102 HA 0.00 -0.00 0.51 -0.75 4.34 4.10 2v1nA12 ARG 102 HB2 0.01 -0.03 0.07 -0.04 1.90 1.91 2v1nA12 ARG 102 HB3 0.01 0.12 0.14 -0.04 1.80 2.03 2v1nA12 ARG 102 HG2 0.01 -0.03 -0.11 -0.04 1.67 1.49 2v1nA12 ARG 102 HG3 0.01 -0.04 -0.06 -0.04 1.67 1.54 2v1nA12 ARG 102 HD2 0.01 -0.11 -0.29 -0.04 3.22 2.79 2v1nA12 ARG 102 HD3 0.01 0.07 -0.10 -0.04 3.22 3.17 2v1nA12 GLN 103 H 0.01 0.25 -0.39 -0.55 8.47 7.79 2v1nA12 GLN 103 HA -0.00 -0.04 0.37 -0.75 4.36 3.93 2v1nA12 GLN 103 HB2 0.00 0.05 0.14 -0.04 2.15 2.30 2v1nA12 GLN 103 HB3 -0.00 0.23 0.00 -0.04 2.02 2.21 2v1nA12 GLN 103 HG2 -0.02 -0.03 -0.15 -0.04 2.40 2.15 2v1nA12 GLN 103 HG3 -0.02 -0.03 -0.12 -0.04 2.39 2.19 2v1nA12 GLN 103 HE21 -0.03 0.07 0.13 -0.04 6.97 7.10 2v1nA12 GLN 103 HE22 -0.01 -0.07 0.06 -0.04 7.69 7.63 2v1nA12 LEU 104 H -0.00 0.19 -0.38 -0.55 8.37 7.63 2v1nA12 LEU 104 HA -0.02 0.14 0.69 -0.75 4.35 4.40 2v1nA12 LEU 104 HB2 -0.01 -0.05 0.04 -0.04 1.64 1.58 2v1nA12 LEU 104 HB3 -0.02 0.04 0.08 -0.04 1.64 1.69 2v1nA12 LEU 104 HG 0.00 0.05 0.26 -0.04 1.64 1.91 2v1nA12 LEU 104 HD13 -0.00 -0.05 -0.03 -0.04 0.93 0.81 2v1nA12 LEU 104 HD23 -0.01 -0.03 0.08 -0.04 0.89 0.89 2v1nA12 GLU 105 H -0.00 0.68 0.13 -0.55 8.60 8.86 2v1nA12 GLU 105 HA -0.01 0.11 0.30 -0.75 4.29 3.93 2v1nA12 GLU 105 HB2 0.00 -0.04 0.06 -0.04 2.09 2.07 2v1nA12 GLU 105 HB3 -0.00 -0.04 0.02 -0.04 1.99 1.94 2v1nA12 GLU 105 HG2 -0.00 -0.01 0.02 -0.04 2.34 2.31 2v1nA12 GLU 105 HG3 0.00 0.15 0.13 -0.04 2.34 2.58 2v1nA12 LEU 106 H -0.00 0.52 -0.10 -0.55 8.37 8.25 2v1nA12 LEU 106 HA 0.00 0.05 0.57 -0.75 4.35 4.22 2v1nA12 LEU 106 HB2 0.00 0.13 0.12 -0.04 1.64 1.85 2v1nA12 LEU 106 HB3 0.00 -0.06 -0.03 -0.04 1.64 1.51 2v1nA12 LEU 106 HG 0.00 0.01 0.11 -0.04 1.64 1.72 2v1nA12 LEU 106 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.84 2v1nA12 LEU 106 HD23 0.00 -0.02 -0.09 -0.04 0.89 0.74 2v1nA12 GLU 107 H -0.00 0.30 -0.10 -0.55 8.60 8.25 2v1nA12 GLU 107 HA 0.00 0.00 0.41 -0.75 4.29 3.94 2v1nA12 GLU 107 HB2 -0.00 -0.00 0.17 -0.04 2.09 2.21 2v1nA12 GLU 107 HB3 -0.01 0.17 0.10 -0.04 1.99 2.21 2v1nA12 GLU 107 HG2 0.00 -0.01 0.06 -0.04 2.34 2.35 2v1nA12 GLU 107 HG3 0.00 -0.02 0.13 -0.04 2.34 2.41 2v1nA12 LYS 108 H -0.01 0.21 -0.60 -0.55 8.42 7.47 2v1nA12 LYS 108 HA -0.01 0.07 0.69 -0.75 4.32 4.31 2v1nA12 LYS 108 HB2 -0.02 0.16 0.16 -0.04 1.87 2.13 2v1nA12 LYS 108 HB3 -0.02 -0.10 0.15 -0.04 1.79 1.78 2v1nA12 LYS 108 HG2 -0.02 -0.02 -0.16 -0.04 1.46 1.22 2v1nA12 LYS 108 HG3 -0.02 0.07 -0.04 -0.04 1.46 1.43 2v1nA12 LYS 108 HD2 -0.03 0.01 0.03 -0.04 1.69 1.65 2v1nA12 LYS 108 HD3 -0.04 -0.08 0.00 -0.04 1.68 1.53 2v1nA12 LYS 108 HE2 -0.04 0.10 -0.09 -0.04 2.99 2.91 2v1nA12 LYS 108 HE3 -0.08 0.01 -0.05 -0.04 2.99 2.83 2v1nA12 LYS 109 H -0.00 0.25 -0.42 -0.55 8.42 7.69 2v1nA12 LYS 109 HA -0.00 0.20 0.52 -0.75 4.32 4.28 2v1nA12 LYS 109 HB2 -0.00 0.15 0.26 -0.04 1.87 2.24 2v1nA12 LYS 109 HB3 -0.00 -0.07 0.06 -0.04 1.79 1.74 2v1nA12 LYS 109 HG2 -0.00 -0.13 -0.09 -0.04 1.46 1.20 2v1nA12 LYS 109 HG3 -0.00 0.04 0.12 -0.04 1.46 1.58 2v1nA12 LYS 109 HD2 0.00 0.01 0.06 -0.04 1.69 1.72 2v1nA12 LYS 109 HD3 0.00 -0.04 0.01 -0.04 1.68 1.61 2v1nA12 LYS 109 HE2 0.00 0.05 -0.01 -0.04 2.99 2.99 2v1nA12 LYS 109 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 2v1nA12 LYS 110 H -0.00 0.13 -0.12 -0.55 8.42 7.87 2v1nA12 LYS 110 HA -0.00 0.01 0.33 -0.75 4.32 3.90 2v1nA12 LYS 110 HB2 -0.00 0.15 0.01 -0.04 1.87 1.98 2v1nA12 LYS 110 HB3 -0.00 -0.04 -0.03 -0.04 1.79 1.67 2v1nA12 LYS 110 HG2 -0.01 -0.03 -0.07 -0.04 1.46 1.31 2v1nA12 LYS 110 HG3 -0.01 0.08 -0.44 -0.04 1.46 1.05 2v1nA12 LYS 110 HD2 -0.01 -0.06 -0.05 -0.04 1.69 1.54 2v1nA12 LYS 110 HD3 -0.01 -0.00 -0.06 -0.04 1.68 1.57 2v1nA12 LYS 110 HE2 -0.01 -0.00 -0.06 -0.04 2.99 2.88 2v1nA12 LYS 110 HE3 -0.01 -0.06 -0.03 -0.04 2.99 2.85 2v1nA12 LYS 111 H -0.00 0.73 0.02 -0.55 8.42 8.61 2v1nA12 LYS 111 HA -0.00 0.16 0.59 -0.75 4.32 4.31 2v1nA12 LYS 111 HB2 -0.00 -0.00 -0.03 -0.04 1.87 1.79 2v1nA12 LYS 111 HB3 -0.00 0.06 0.09 -0.04 1.79 1.90 2v1nA12 LYS 111 HG2 -0.00 -0.01 0.04 -0.04 1.46 1.44 2v1nA12 LYS 111 HG3 -0.00 0.00 0.04 -0.04 1.46 1.46 2v1nA12 LYS 111 HD2 -0.00 0.00 0.00 -0.04 1.69 1.65 2v1nA12 LYS 111 HD3 -0.00 0.01 0.02 -0.04 1.68 1.67 2v1nA12 LYS 111 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 2v1nA12 LYS 111 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95