============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 41 0.900 14.069 53.954 174.499 -99.200 -91.000 TYR 46 0.840 17.512 55.150 163.695 -99.200 -91.000 HIS 48 0.900 13.772 59.794 161.650 -99.200 -91.000 HIS 58 0.900 -1.372 59.831 169.057 -99.200 -91.000 HIS 65 0.900 14.944 53.947 182.672 -99.200 -91.000 HIS 74 0.900 20.451 57.996 179.594 -99.200 -91.000 PHE 79 1.000 23.384 57.548 168.514 -99.200 -91.000 HIS 81 0.900 20.361 62.503 166.690 -99.200 -91.000 HIS 91 0.900 6.398 67.367 174.775 -99.200 -91.000 PHE 101 1.000 27.113 49.816 180.767 -99.200 -91.000 PHE 106 1.000 27.015 67.615 182.648 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2v4hC1 SER 12 HA -0.00 0.03 0.20 -0.75 4.49 3.97 2v4hC1 SER 12 HB2 -0.00 0.09 0.10 -0.04 3.95 4.09 2v4hC1 SER 12 HB3 -0.00 -0.27 0.13 -0.04 3.93 3.74 2v4hC1 ASP 13 H -0.00 0.20 0.11 -0.55 8.40 8.16 2v4hC1 ASP 13 HA 0.00 0.15 0.80 -0.75 4.63 4.83 2v4hC1 ASP 13 HB2 -0.00 -0.03 0.17 -0.04 2.71 2.81 2v4hC1 ASP 13 HB3 -0.00 0.09 0.12 -0.04 2.70 2.86 2v4hC1 LEU 14 H -0.00 0.19 -0.30 -0.55 8.37 7.70 2v4hC1 LEU 14 HA -0.01 0.08 0.44 -0.75 4.35 4.11 2v4hC1 LEU 14 HB2 -0.01 0.04 0.09 -0.04 1.64 1.72 2v4hC1 LEU 14 HB3 -0.01 0.05 -0.03 -0.04 1.64 1.61 2v4hC1 LEU 14 HG -0.01 0.18 0.04 -0.04 1.64 1.81 2v4hC1 LEU 14 HD13 -0.01 0.01 0.04 -0.04 0.93 0.92 2v4hC1 LEU 14 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.84 2v4hC1 GLY 15 H -0.00 0.26 -0.27 -0.55 8.43 7.86 2v4hC1 GLY 15 HA2 -0.00 0.15 0.50 -0.51 4.01 4.15 2v4hC1 GLY 15 HA3 0.00 0.10 0.26 -0.51 4.01 3.86 2v4hC1 LYS 16 H 0.00 0.12 -0.31 -0.55 8.42 7.67 2v4hC1 LYS 16 HA 0.01 0.06 0.45 -0.75 4.32 4.08 2v4hC1 LYS 16 HB2 0.00 -0.05 0.20 -0.04 1.87 1.99 2v4hC1 LYS 16 HB3 -0.00 0.11 0.10 -0.04 1.79 1.96 2v4hC1 LYS 16 HG2 0.00 -0.02 0.01 -0.04 1.46 1.41 2v4hC1 LYS 16 HG3 0.01 0.00 0.06 -0.04 1.46 1.49 2v4hC1 LYS 16 HD2 0.00 0.01 0.05 -0.04 1.69 1.72 2v4hC1 LYS 16 HD3 0.00 0.01 0.02 -0.04 1.68 1.67 2v4hC1 LYS 16 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 2v4hC1 LYS 16 HE3 0.00 0.00 0.02 -0.04 2.99 2.97 2v4hC1 LYS 17 H -0.00 0.47 -0.16 -0.55 8.42 8.17 2v4hC1 LYS 17 HA -0.01 0.07 0.49 -0.75 4.32 4.12 2v4hC1 LYS 17 HB2 -0.01 0.14 0.06 -0.04 1.87 2.02 2v4hC1 LYS 17 HB3 -0.01 -0.03 -0.01 -0.04 1.79 1.70 2v4hC1 LYS 17 HG2 -0.01 0.00 -0.02 -0.04 1.46 1.40 2v4hC1 LYS 17 HG3 -0.01 0.01 -0.02 -0.04 1.46 1.40 2v4hC1 LYS 17 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.63 2v4hC1 LYS 17 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 2v4hC1 LYS 17 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 2v4hC1 LYS 17 HE3 -0.01 0.00 -0.05 -0.04 2.99 2.89 2v4hC1 LEU 18 H -0.01 0.24 -0.42 -0.55 8.37 7.65 2v4hC1 LEU 18 HA -0.01 0.01 0.36 -0.75 4.35 3.96 2v4hC1 LEU 18 HB2 -0.01 0.09 0.03 -0.04 1.64 1.71 2v4hC1 LEU 18 HB3 -0.00 0.08 0.14 -0.04 1.64 1.82 2v4hC1 LEU 18 HG 0.01 -0.04 -0.27 -0.04 1.64 1.30 2v4hC1 LEU 18 HD13 -0.00 -0.02 -0.06 -0.04 0.93 0.80 2v4hC1 LEU 18 HD23 -0.01 0.01 -0.22 -0.04 0.89 0.63 2v4hC1 LEU 19 H 0.01 0.56 -0.21 -0.55 8.37 8.18 2v4hC1 LEU 19 HA 0.03 0.00 0.36 -0.75 4.35 3.99 2v4hC1 LEU 19 HB2 0.01 0.18 0.06 -0.04 1.64 1.85 2v4hC1 LEU 19 HB3 0.03 -0.08 -0.08 -0.04 1.64 1.47 2v4hC1 LEU 19 HG 0.02 0.36 -0.03 -0.04 1.64 1.94 2v4hC1 LEU 19 HD13 0.02 -0.03 -0.26 -0.04 0.93 0.62 2v4hC1 LEU 19 HD23 0.04 -0.01 -0.30 -0.04 0.89 0.58 2v4hC1 GLU 20 H -0.01 0.32 -0.46 -0.55 8.60 7.91 2v4hC1 GLU 20 HA -0.03 0.04 0.33 -0.75 4.29 3.87 2v4hC1 GLU 20 HB2 -0.02 0.12 0.04 -0.04 2.09 2.19 2v4hC1 GLU 20 HB3 -0.03 -0.02 0.01 -0.04 1.99 1.91 2v4hC1 GLU 20 HG2 -0.01 -0.06 -0.04 -0.04 2.34 2.18 2v4hC1 GLU 20 HG3 -0.01 0.24 0.09 -0.04 2.34 2.62 2v4hC1 ALA 21 H -0.02 0.46 -0.16 -0.55 8.40 8.14 2v4hC1 ALA 21 HA -0.05 -0.03 0.37 -0.75 4.34 3.89 2v4hC1 ALA 21 HB3 -0.03 0.04 0.03 -0.04 1.41 1.42 2v4hC1 ALA 22 H -0.01 0.66 -0.29 -0.55 8.40 8.22 2v4hC1 ALA 22 HA 0.00 -0.02 0.26 -0.75 4.34 3.83 2v4hC1 ALA 22 HB3 0.05 0.04 0.04 -0.04 1.41 1.49 2v4hC1 ARG 23 H -0.02 0.51 -0.12 -0.55 8.46 8.29 2v4hC1 ARG 23 HA -0.15 0.01 0.26 -0.75 4.34 3.70 2v4hC1 ARG 23 HB2 -0.05 0.04 0.08 -0.04 1.90 1.93 2v4hC1 ARG 23 HB3 -0.14 0.04 0.09 -0.04 1.80 1.74 2v4hC1 ARG 23 HG2 -1.08 0.06 -0.08 -0.04 1.67 0.53 2v4hC1 ARG 23 HG3 -0.07 -0.08 -0.03 -0.04 1.67 1.45 2v4hC1 ARG 23 HD2 -0.17 0.03 -0.11 -0.04 3.22 2.93 2v4hC1 ARG 23 HD3 -0.04 -0.01 -0.06 -0.04 3.22 3.07 2v4hC1 ALA 24 H -0.10 0.72 -0.13 -0.55 8.40 8.34 2v4hC1 ALA 24 HA -0.10 0.10 0.42 -0.75 4.34 4.00 2v4hC1 ALA 24 HB3 -0.08 -0.03 0.05 -0.04 1.41 1.31 2v4hC1 GLY 25 H -0.18 0.28 -0.56 -0.55 8.43 7.42 2v4hC1 GLY 25 HA2 -0.74 0.00 0.22 -0.51 4.01 2.98 2v4hC1 GLY 25 HA3 -0.90 0.09 0.41 -0.51 4.01 3.10 2v4hC1 GLN 26 H -0.14 0.73 -0.04 -0.55 8.47 8.48 2v4hC1 GLN 26 HA -0.09 0.10 0.41 -0.75 4.36 4.03 2v4hC1 GLN 26 HB2 -0.06 -0.06 0.22 -0.04 2.15 2.20 2v4hC1 GLN 26 HB3 -0.05 -0.20 0.10 -0.04 2.02 1.83 2v4hC1 GLN 26 HG2 -0.08 0.10 -0.08 -0.04 2.40 2.30 2v4hC1 GLN 26 HG3 -0.05 -0.02 -0.02 -0.04 2.39 2.26 2v4hC1 GLN 26 HE21 -0.04 0.01 -0.05 -0.04 6.97 6.85 2v4hC1 GLN 26 HE22 -0.05 0.04 -0.08 -0.04 7.69 7.56 2v4hC1 ASP 27 H -0.08 0.45 0.25 -0.55 8.40 8.48 2v4hC1 ASP 27 HA -0.05 0.05 0.17 -0.75 4.63 4.04 2v4hC1 ASP 27 HB2 -0.04 0.01 0.17 -0.04 2.71 2.80 2v4hC1 ASP 27 HB3 -0.02 0.02 -0.06 -0.04 2.70 2.60 2v4hC1 ASP 28 H -0.03 0.10 -0.18 -0.55 8.40 7.74 2v4hC1 ASP 28 HA -0.01 0.12 0.34 -0.75 4.63 4.32 2v4hC1 ASP 28 HB2 -0.02 0.01 -0.01 -0.04 2.71 2.65 2v4hC1 ASP 28 HB3 -0.01 0.04 0.02 -0.04 2.70 2.71 2v4hC1 GLU 29 H -0.03 0.09 -0.25 -0.55 8.60 7.86 2v4hC1 GLU 29 HA -0.02 0.06 0.33 -0.75 4.29 3.91 2v4hC1 GLU 29 HB2 -0.03 0.03 0.05 -0.04 2.09 2.10 2v4hC1 GLU 29 HB3 -0.02 0.02 -0.01 -0.04 1.99 1.94 2v4hC1 GLU 29 HG2 -0.03 -0.10 0.02 -0.04 2.34 2.19 2v4hC1 GLU 29 HG3 -0.03 0.04 0.00 -0.04 2.34 2.31 2v4hC1 VAL 30 H -0.03 0.57 -0.20 -0.55 8.24 8.03 2v4hC1 VAL 30 HA -0.01 -0.02 0.26 -0.75 4.13 3.60 2v4hC1 VAL 30 HB -0.01 0.22 0.05 -0.04 2.12 2.34 2v4hC1 VAL 30 HG13 0.02 -0.00 -0.21 -0.04 0.97 0.74 2v4hC1 VAL 30 HG23 -0.02 0.03 -0.18 -0.04 0.95 0.74 2v4hC1 ARG 31 H 0.00 0.36 -0.24 -0.55 8.46 8.03 2v4hC1 ARG 31 HA 0.03 0.03 0.29 -0.75 4.34 3.95 2v4hC1 ARG 31 HB2 0.01 0.09 0.20 -0.04 1.90 2.15 2v4hC1 ARG 31 HB3 0.02 -0.01 -0.00 -0.04 1.80 1.77 2v4hC1 ARG 31 HG2 0.03 -0.02 0.01 -0.04 1.67 1.65 2v4hC1 ARG 31 HG3 0.07 0.00 0.02 -0.04 1.67 1.72 2v4hC1 ARG 31 HD2 0.03 -0.05 0.02 -0.04 3.22 3.18 2v4hC1 ARG 31 HD3 0.01 0.05 -0.01 -0.04 3.22 3.23 2v4hC1 ILE 32 H -0.01 0.60 0.00 -0.55 8.25 8.29 2v4hC1 ILE 32 HA -0.01 -0.01 0.33 -0.75 4.18 3.74 2v4hC1 ILE 32 HB -0.01 0.06 0.11 -0.04 1.89 2.00 2v4hC1 ILE 32 HG12 -0.01 -0.03 0.03 -0.04 1.49 1.45 2v4hC1 ILE 32 HG13 -0.01 0.16 0.09 -0.04 1.21 1.41 2v4hC1 ILE 32 HG23 -0.01 -0.02 -0.08 -0.04 0.93 0.79 2v4hC1 ILE 32 HD13 -0.01 -0.04 -0.09 -0.04 0.88 0.70 2v4hC1 LEU 33 H -0.02 0.66 -0.34 -0.55 8.37 8.12 2v4hC1 LEU 33 HA -0.03 0.02 0.57 -0.75 4.35 4.16 2v4hC1 LEU 33 HB2 -0.03 0.15 0.04 -0.04 1.64 1.76 2v4hC1 LEU 33 HB3 -0.03 -0.05 0.02 -0.04 1.64 1.54 2v4hC1 LEU 33 HG -0.02 -0.03 -0.10 -0.04 1.64 1.45 2v4hC1 LEU 33 HD13 -0.02 -0.03 -0.32 -0.04 0.93 0.52 2v4hC1 LEU 33 HD23 -0.01 0.03 -0.00 -0.04 0.89 0.86 2v4hC1 MET 34 H -0.06 0.61 0.04 -0.55 8.47 8.51 2v4hC1 MET 34 HA -0.16 0.10 0.69 -0.75 4.52 4.40 2v4hC1 MET 34 HB2 -0.15 0.13 0.14 -0.04 2.15 2.23 2v4hC1 MET 34 HB3 -0.65 -0.03 0.06 -0.04 2.03 1.37 2v4hC1 MET 34 HG2 -0.07 0.23 -0.08 -0.04 2.63 2.66 2v4hC1 MET 34 HG3 -0.13 -0.03 -0.08 -0.04 2.56 2.28 2v4hC1 MET 34 HE3 -0.29 -0.01 0.08 -0.04 2.10 1.83 2v4hC1 ALA 35 H -0.05 0.39 -0.20 -0.55 8.40 8.00 2v4hC1 ALA 35 HA -0.03 0.09 0.55 -0.75 4.34 4.20 2v4hC1 ALA 35 HB3 -0.01 0.04 0.07 -0.04 1.41 1.47 2v4hC1 ASN 36 H -0.03 0.27 -0.23 -0.55 8.53 8.00 2v4hC1 ASN 36 HA -0.02 0.17 0.80 -0.75 4.76 4.96 2v4hC1 ASN 36 HB2 -0.02 -0.03 0.11 -0.04 2.88 2.90 2v4hC1 ASN 36 HB3 -0.01 -0.04 0.17 -0.04 2.79 2.86 2v4hC1 ASN 36 HD21 -0.01 -0.03 -0.01 -0.04 7.03 6.95 2v4hC1 ASN 36 HD22 -0.01 -0.05 0.03 -0.04 7.74 7.67 2v4hC1 GLY 37 H -0.05 0.20 -1.02 -0.55 8.43 7.01 2v4hC1 GLY 37 HA2 -0.06 0.17 0.24 -0.51 4.01 3.85 2v4hC1 GLY 37 HA3 -0.03 -0.05 0.09 -0.51 4.01 3.51 2v4hC1 ALA 38 H -0.04 0.57 -0.07 -0.55 8.40 8.31 2v4hC1 ALA 38 HA -0.02 0.03 0.64 -0.75 4.34 4.24 2v4hC1 ALA 38 HB3 -0.02 -0.05 -0.23 -0.04 1.41 1.07 2v4hC1 ASP 39 H -0.01 0.04 0.13 -0.55 8.40 8.02 2v4hC1 ASP 39 HA -0.01 0.14 0.20 -0.75 4.63 4.21 2v4hC1 ASP 39 HB2 0.00 0.13 0.12 -0.04 2.71 2.93 2v4hC1 ASP 39 HB3 0.00 -0.06 0.16 -0.04 2.70 2.77 2v4hC1 VAL 40 H -0.01 0.27 0.16 -0.55 8.24 8.11 2v4hC1 VAL 40 HA 0.00 0.08 0.41 -0.75 4.13 3.86 2v4hC1 VAL 40 HB 0.00 0.14 0.12 -0.04 2.12 2.34 2v4hC1 VAL 40 HG13 0.03 0.01 -0.25 -0.04 0.97 0.71 2v4hC1 VAL 40 HG23 0.04 -0.02 0.03 -0.04 0.95 0.96 2v4hC1 ASN 41 H 0.02 0.01 -0.72 -0.55 8.53 7.28 2v4hC1 ASN 41 HA 0.03 0.13 0.90 -0.75 4.76 5.07 2v4hC1 ASN 41 HB2 0.02 -0.01 0.01 -0.04 2.88 2.87 2v4hC1 ASN 41 HB3 0.03 0.02 0.16 -0.04 2.79 2.97 2v4hC1 ASN 41 HD21 0.03 -0.00 0.04 -0.04 7.03 7.06 2v4hC1 ASN 41 HD22 0.03 0.02 0.03 -0.04 7.74 7.79 2v4hC1 ALA 42 H 0.02 0.33 -0.15 -0.55 8.40 8.06 2v4hC1 ALA 42 HA 0.02 0.01 0.33 -0.75 4.34 3.95 2v4hC1 ALA 42 HB3 0.02 -0.00 0.03 -0.04 1.41 1.41 2v4hC1 ASN 43 H 0.02 0.11 0.17 -0.55 8.53 8.29 2v4hC1 ASN 43 HA 0.04 0.44 0.95 -0.75 4.76 5.43 2v4hC1 ASN 43 HB2 0.02 -0.04 0.10 -0.04 2.88 2.92 2v4hC1 ASN 43 HB3 0.02 0.05 -0.03 -0.04 2.79 2.79 2v4hC1 ASN 43 HD21 0.05 0.08 -0.05 -0.04 7.03 7.07 2v4hC1 ASN 43 HD22 0.02 -0.09 -0.02 -0.04 7.74 7.61 2v4hC1 ASP 44 H 0.02 0.20 0.15 -0.55 8.40 8.22 2v4hC1 ASP 44 HA 0.01 0.24 0.76 -0.75 4.63 4.89 2v4hC1 ASP 44 HB2 0.02 -0.06 0.22 -0.04 2.71 2.85 2v4hC1 ASP 44 HB3 0.03 0.12 0.07 -0.04 2.70 2.88 2v4hC1 ARG 45 H 0.01 0.17 0.17 -0.55 8.46 8.26 2v4hC1 ARG 45 HA 0.00 0.17 0.32 -0.75 4.34 4.08 2v4hC1 ARG 45 HB2 0.01 0.03 -0.03 -0.04 1.90 1.86 2v4hC1 ARG 45 HB3 0.00 0.07 0.11 -0.04 1.80 1.94 2v4hC1 ARG 45 HG2 0.01 0.07 0.05 -0.04 1.67 1.76 2v4hC1 ARG 45 HG3 0.01 -0.02 0.11 -0.04 1.67 1.73 2v4hC1 ARG 45 HD2 0.01 -0.20 0.15 -0.04 3.22 3.14 2v4hC1 ARG 45 HD3 0.01 0.06 0.03 -0.04 3.22 3.28 2v4hC1 LYS 46 H 0.00 -0.04 -0.20 -0.55 8.42 7.63 2v4hC1 LYS 46 HA -0.01 0.20 0.50 -0.75 4.32 4.26 2v4hC1 LYS 46 HB2 0.00 -0.07 0.07 -0.04 1.87 1.82 2v4hC1 LYS 46 HB3 -0.03 -0.03 -0.06 -0.04 1.79 1.63 2v4hC1 LYS 46 HG2 0.00 0.07 0.00 -0.04 1.46 1.50 2v4hC1 LYS 46 HG3 0.01 0.02 0.00 -0.04 1.46 1.45 2v4hC1 LYS 46 HD2 -0.00 -0.06 -0.03 -0.04 1.69 1.56 2v4hC1 LYS 46 HD3 0.01 0.02 -0.01 -0.04 1.68 1.67 2v4hC1 LYS 46 HE2 0.04 0.00 -0.03 -0.04 2.99 2.96 2v4hC1 LYS 46 HE3 0.03 0.03 -0.03 -0.04 2.99 2.99 2v4hC1 GLY 47 H -0.01 0.17 -0.34 -0.55 8.43 7.70 2v4hC1 GLY 47 HA2 -0.01 0.19 0.25 -0.51 4.01 3.93 2v4hC1 GLY 47 HA3 -0.03 -0.01 0.87 -0.51 4.01 4.32 2v4hC1 ASN 48 H -0.03 -0.13 -0.02 -0.55 8.53 7.80 2v4hC1 ASN 48 HA -0.33 0.10 0.49 -0.75 4.76 4.26 2v4hC1 ASN 48 HB2 0.03 -0.09 0.06 -0.04 2.88 2.83 2v4hC1 ASN 48 HB3 0.08 0.09 -0.06 -0.04 2.79 2.86 2v4hC1 ASN 48 HD21 0.01 0.08 -0.07 -0.04 7.03 7.01 2v4hC1 ASN 48 HD22 0.02 -0.06 -0.02 -0.04 7.74 7.64 2v4hC1 THR 49 H 0.80 0.05 0.13 -0.55 8.28 8.70 2v4hC1 THR 49 HA 0.11 0.74 0.87 -0.75 4.39 5.36 2v4hC1 THR 49 HB 0.07 0.10 0.13 -0.04 4.32 4.59 2v4hC1 THR 49 HG23 0.14 0.07 -0.08 -0.04 1.22 1.31 2v4hC1 PRO 50 HA 0.07 0.04 0.40 -0.51 4.44 4.44 2v4hC1 PRO 50 HB2 0.04 0.03 0.08 -0.04 2.28 2.39 2v4hC1 PRO 50 HB3 0.04 0.04 -0.02 -0.04 2.02 2.04 2v4hC1 PRO 50 HG2 0.03 0.11 -0.03 -0.04 2.03 2.10 2v4hC1 PRO 50 HG3 0.03 0.00 -0.07 -0.04 2.03 1.95 2v4hC1 PRO 50 HD2 0.05 0.22 0.11 -0.04 3.68 4.02 2v4hC1 PRO 50 HD3 0.05 0.48 0.10 -0.04 3.65 4.24 2v4hC1 LEU 51 H 0.03 0.27 -0.14 -0.55 8.37 7.98 2v4hC1 LEU 51 HA 0.02 0.04 0.30 -0.75 4.35 3.96 2v4hC1 LEU 51 HB2 -0.02 0.06 0.02 -0.04 1.64 1.65 2v4hC1 LEU 51 HB3 -0.11 -0.02 -0.07 -0.04 1.64 1.41 2v4hC1 LEU 51 HG -0.09 -0.05 -0.11 -0.04 1.64 1.35 2v4hC1 LEU 51 HD13 -0.03 -0.01 0.02 -0.04 0.93 0.86 2v4hC1 LEU 51 HD23 -0.08 0.03 -0.23 -0.04 0.89 0.57 2v4hC1 HIS 52 H 0.09 0.14 -0.47 -0.55 8.41 7.62 2v4hC1 HIS 52 HA 0.06 0.00 0.46 -0.75 4.63 4.40 2v4hC1 HIS 52 HB2 0.06 0.20 0.18 -0.04 3.26 3.66 2v4hC1 HIS 52 HB3 0.07 -0.01 -0.08 -0.04 3.20 3.14 2v4hC1 HIS 52 HD2 0.04 -0.07 -0.39 -0.04 6.97 6.51 2v4hC1 HIS 52 HE1 0.01 0.03 -0.55 -0.04 7.75 7.19 2v4hC1 LEU 53 H 0.20 0.40 -0.04 -0.55 8.37 8.39 2v4hC1 LEU 53 HA 0.29 -0.02 0.20 -0.75 4.35 4.07 2v4hC1 LEU 53 HB2 0.16 0.04 -0.07 -0.04 1.64 1.73 2v4hC1 LEU 53 HB3 0.28 0.03 -0.07 -0.04 1.64 1.84 2v4hC1 LEU 53 HG 0.13 0.01 -0.04 -0.04 1.64 1.70 2v4hC1 LEU 53 HD13 0.16 -0.04 -0.07 -0.04 0.93 0.95 2v4hC1 LEU 53 HD23 0.09 0.07 -0.11 -0.04 0.89 0.90 2v4hC1 ALA 54 H 0.15 0.61 -0.19 -0.55 8.40 8.42 2v4hC1 ALA 54 HA 0.23 0.11 0.33 -0.75 4.34 4.25 2v4hC1 ALA 54 HB3 0.09 0.00 -0.10 -0.04 1.41 1.37 2v4hC1 ALA 55 H 0.12 0.54 -0.30 -0.55 8.40 8.22 2v4hC1 ALA 55 HA 0.12 -0.07 0.55 -0.75 4.34 4.18 2v4hC1 ALA 55 HB3 0.09 -0.01 0.15 -0.04 1.41 1.61 2v4hC1 ASP 56 H 0.15 0.64 0.07 -0.55 8.40 8.72 2v4hC1 ASP 56 HA 0.12 -0.05 0.24 -0.75 4.63 4.18 2v4hC1 ASP 56 HB2 0.11 -0.07 -0.02 -0.04 2.71 2.68 2v4hC1 ASP 56 HB3 -0.06 0.10 0.03 -0.04 2.70 2.73 2v4hC1 TYR 57 H 0.11 0.25 -0.82 -0.55 8.29 7.27 2v4hC1 TYR 57 HA -0.15 0.24 1.08 -0.75 4.56 4.98 2v4hC1 TYR 57 HB2 -0.34 0.07 0.02 -0.04 3.06 2.77 2v4hC1 TYR 57 HB3 -0.53 -0.03 0.15 -0.04 2.98 2.52 2v4hC1 TYR 57 HD2 -0.04 0.16 -0.05 -0.04 7.15 7.19 2v4hC1 TYR 57 HE2 -0.01 -0.10 -0.05 -0.04 6.85 6.65 2v4hC1 ASP 58 H -0.05 0.45 0.04 -0.55 8.40 8.30 2v4hC1 ASP 58 HA -0.36 -0.06 0.36 -0.75 4.63 3.82 2v4hC1 ASP 58 HB2 -0.79 0.02 -0.29 -0.04 2.71 1.61 2v4hC1 ASP 58 HB3 -0.30 0.21 0.29 -0.04 2.70 2.86 2v4hC1 HIS 59 H -0.03 0.48 -0.08 -0.55 8.41 8.23 2v4hC1 HIS 59 HA -0.01 0.17 0.70 -0.75 4.63 4.75 2v4hC1 HIS 59 HB2 0.05 0.13 0.20 -0.04 3.26 3.61 2v4hC1 HIS 59 HB3 0.01 -0.19 0.12 -0.04 3.20 3.10 2v4hC1 HIS 59 HD2 0.02 0.24 -0.01 -0.04 6.97 7.17 2v4hC1 HIS 59 HE1 -0.00 -0.02 -0.07 -0.04 7.75 7.61 2v4hC1 LEU 60 H 0.05 0.44 -0.09 -0.55 8.37 8.22 2v4hC1 LEU 60 HA 0.03 0.04 0.16 -0.75 4.35 3.83 2v4hC1 LEU 60 HB2 0.02 0.09 0.11 -0.04 1.64 1.82 2v4hC1 LEU 60 HB3 0.02 -0.03 0.11 -0.04 1.64 1.70 2v4hC1 LEU 60 HG 0.02 -0.03 -0.03 -0.04 1.64 1.56 2v4hC1 LEU 60 HD13 0.02 0.03 -0.12 -0.04 0.93 0.82 2v4hC1 LEU 60 HD23 0.02 0.01 -0.04 -0.04 0.89 0.83 2v4hC1 GLU 61 H 0.03 0.16 -0.12 -0.55 8.60 8.13 2v4hC1 GLU 61 HA 0.01 0.06 0.21 -0.75 4.29 3.81 2v4hC1 GLU 61 HB2 0.00 0.03 0.03 -0.04 2.09 2.11 2v4hC1 GLU 61 HB3 0.01 0.03 0.09 -0.04 1.99 2.08 2v4hC1 GLU 61 HG2 -0.01 0.03 -0.09 -0.04 2.34 2.23 2v4hC1 GLU 61 HG3 -0.01 0.04 0.00 -0.04 2.34 2.34 2v4hC1 ILE 62 H 0.04 0.43 -0.40 -0.55 8.25 7.78 2v4hC1 ILE 62 HA 0.01 0.07 0.50 -0.75 4.18 4.01 2v4hC1 ILE 62 HB 0.07 0.17 0.08 -0.04 1.89 2.17 2v4hC1 ILE 62 HG12 -0.04 -0.00 -0.23 -0.04 1.49 1.18 2v4hC1 ILE 62 HG13 -0.03 -0.10 -0.22 -0.04 1.21 0.83 2v4hC1 ILE 62 HG23 0.03 -0.01 -0.19 -0.04 0.93 0.72 2v4hC1 ILE 62 HD13 -0.18 0.04 -0.20 -0.04 0.88 0.50 2v4hC1 VAL 63 H 0.05 0.48 -0.03 -0.55 8.24 8.19 2v4hC1 VAL 63 HA 0.00 -0.03 0.43 -0.75 4.13 3.79 2v4hC1 VAL 63 HB 0.01 0.28 0.12 -0.04 2.12 2.49 2v4hC1 VAL 63 HG13 -0.05 -0.01 -0.19 -0.04 0.97 0.68 2v4hC1 VAL 63 HG23 0.04 0.01 -0.16 -0.04 0.95 0.80 2v4hC1 GLU 64 H -0.02 0.42 -0.37 -0.55 8.60 8.09 2v4hC1 GLU 64 HA -0.12 0.03 0.17 -0.75 4.29 3.61 2v4hC1 GLU 64 HB2 -0.01 0.02 0.02 -0.04 2.09 2.08 2v4hC1 GLU 64 HB3 -0.01 0.16 0.09 -0.04 1.99 2.19 2v4hC1 GLU 64 HG2 0.00 -0.02 -0.04 -0.04 2.34 2.24 2v4hC1 GLU 64 HG3 -0.00 0.01 -0.11 -0.04 2.34 2.20 2v4hC1 VAL 65 H -0.00 0.34 -0.14 -0.55 8.24 7.89 2v4hC1 VAL 65 HA -0.03 0.06 0.34 -0.75 4.13 3.75 2v4hC1 VAL 65 HB 0.03 0.05 0.10 -0.04 2.12 2.26 2v4hC1 VAL 65 HG13 0.14 -0.00 -0.16 -0.04 0.97 0.91 2v4hC1 VAL 65 HG23 -0.00 -0.00 -0.01 -0.04 0.95 0.90 2v4hC1 LEU 66 H 0.01 0.46 -0.32 -0.55 8.37 7.97 2v4hC1 LEU 66 HA 0.07 0.04 0.49 -0.75 4.35 4.20 2v4hC1 LEU 66 HB2 -0.01 0.16 0.21 -0.04 1.64 1.96 2v4hC1 LEU 66 HB3 0.01 -0.10 0.02 -0.04 1.64 1.53 2v4hC1 LEU 66 HG 0.03 0.28 0.02 -0.04 1.64 1.94 2v4hC1 LEU 66 HD13 0.03 -0.08 -0.31 -0.04 0.93 0.53 2v4hC1 LEU 66 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.82 2v4hC1 LEU 67 H -0.07 0.68 0.03 -0.55 8.37 8.47 2v4hC1 LEU 67 HA -0.03 -0.01 0.39 -0.75 4.35 3.96 2v4hC1 LEU 67 HB2 -0.36 0.14 0.11 -0.04 1.64 1.49 2v4hC1 LEU 67 HB3 -0.25 -0.01 0.06 -0.04 1.64 1.41 2v4hC1 LEU 67 HG -0.13 0.04 0.08 -0.04 1.64 1.59 2v4hC1 LEU 67 HD13 -0.43 -0.02 -0.16 -0.04 0.93 0.27 2v4hC1 LEU 67 HD23 -0.07 0.01 0.02 -0.04 0.89 0.81 2v4hC1 LYS 68 H -0.04 0.46 -0.36 -0.55 8.42 7.93 2v4hC1 LYS 68 HA 0.02 0.06 0.55 -0.75 4.32 4.19 2v4hC1 LYS 68 HB2 -0.06 0.04 0.09 -0.04 1.87 1.90 2v4hC1 LYS 68 HB3 -0.08 -0.05 0.17 -0.04 1.79 1.79 2v4hC1 LYS 68 HG2 0.06 -0.04 0.02 -0.04 1.46 1.45 2v4hC1 LYS 68 HG3 0.16 -0.03 -0.11 -0.04 1.46 1.45 2v4hC1 LYS 68 HD2 0.16 -0.06 -0.03 -0.04 1.69 1.71 2v4hC1 LYS 68 HD3 0.00 0.27 0.01 -0.04 1.68 1.92 2v4hC1 LYS 68 HE2 0.00 -0.09 -0.15 -0.04 2.99 2.71 2v4hC1 LYS 68 HE3 -0.03 0.02 -0.07 -0.04 2.99 2.87 2v4hC1 HIS 69 H 0.06 0.74 -0.48 -0.55 8.41 8.19 2v4hC1 HIS 69 HA 0.01 0.11 0.74 -0.75 4.63 4.74 2v4hC1 HIS 69 HB2 0.00 0.14 0.20 -0.04 3.26 3.57 2v4hC1 HIS 69 HB3 0.01 -0.12 0.23 -0.04 3.20 3.27 2v4hC1 HIS 69 HD2 0.01 -0.01 0.11 -0.04 6.97 7.02 2v4hC1 HIS 69 HE1 0.00 -0.07 -0.03 -0.04 7.75 7.60 2v4hC1 GLY 70 H 0.05 0.34 -0.05 -0.55 8.43 8.23 2v4hC1 GLY 70 HA2 0.04 0.04 0.30 -0.51 4.01 3.88 2v4hC1 GLY 70 HA3 0.05 0.02 0.44 -0.51 4.01 4.02 2v4hC1 ALA 71 H 0.04 0.28 -0.09 -0.55 8.40 8.08 2v4hC1 ALA 71 HA 0.02 0.06 0.45 -0.75 4.34 4.12 2v4hC1 ALA 71 HB3 0.01 -0.02 -0.18 -0.04 1.41 1.19 2v4hC1 ASP 72 H 0.01 0.14 0.10 -0.55 8.40 8.10 2v4hC1 ASP 72 HA 0.01 0.08 0.42 -0.75 4.63 4.39 2v4hC1 ASP 72 HB2 0.02 0.10 0.12 -0.04 2.71 2.91 2v4hC1 ASP 72 HB3 0.01 -0.04 0.19 -0.04 2.70 2.82 2v4hC1 VAL 73 H -0.00 0.27 0.26 -0.55 8.24 8.21 2v4hC1 VAL 73 HA -0.05 0.04 0.35 -0.75 4.13 3.71 2v4hC1 VAL 73 HB 0.01 0.11 0.18 -0.04 2.12 2.38 2v4hC1 VAL 73 HG13 0.01 0.03 -0.06 -0.04 0.97 0.91 2v4hC1 VAL 73 HG23 -0.00 0.01 0.11 -0.04 0.95 1.03 2v4hC1 ASN 74 H -0.03 0.06 -0.37 -0.55 8.53 7.64 2v4hC1 ASN 74 HA -0.11 0.17 0.90 -0.75 4.76 4.96 2v4hC1 ASN 74 HB2 -0.00 0.01 0.08 -0.04 2.88 2.94 2v4hC1 ASN 74 HB3 -0.05 0.03 0.19 -0.04 2.79 2.93 2v4hC1 ASN 74 HD21 0.01 0.15 0.09 -0.04 7.03 7.24 2v4hC1 ASN 74 HD22 0.02 0.03 0.02 -0.04 7.74 7.77 2v4hC1 ALA 75 H -0.12 0.29 -0.25 -0.55 8.40 7.78 2v4hC1 ALA 75 HA 0.03 0.04 0.51 -0.75 4.34 4.16 2v4hC1 ALA 75 HB3 -0.00 0.00 0.07 -0.04 1.41 1.43 2v4hC1 HIS 76 H 0.20 0.15 0.21 -0.55 8.41 8.43 2v4hC1 HIS 76 HA 0.12 0.41 0.75 -0.75 4.63 5.16 2v4hC1 HIS 76 HB2 0.03 -0.05 0.14 -0.04 3.26 3.34 2v4hC1 HIS 76 HB3 -0.00 -0.04 -0.00 -0.04 3.20 3.11 2v4hC1 HIS 76 HD2 0.03 -0.06 0.08 -0.04 6.97 6.97 2v4hC1 HIS 76 HE1 0.05 -0.04 0.01 -0.04 7.75 7.72 2v4hC1 ASP 77 H 0.02 0.45 0.16 -0.55 8.40 8.48 2v4hC1 ASP 77 HA -0.09 0.47 0.63 -0.75 4.63 4.88 2v4hC1 ASP 77 HB2 -0.20 -0.00 -0.18 -0.04 2.71 2.29 2v4hC1 ASP 77 HB3 -0.57 0.03 -0.10 -0.04 2.70 2.02 2v4hC1 ASN 78 H -0.05 0.61 0.41 -0.55 8.53 8.96 2v4hC1 ASN 78 HA -0.02 0.09 0.23 -0.75 4.76 4.30 2v4hC1 ASN 78 HB2 -0.03 0.02 0.15 -0.04 2.88 2.97 2v4hC1 ASN 78 HB3 -0.03 -0.01 0.11 -0.04 2.79 2.82 2v4hC1 ASN 78 HD21 -0.01 0.09 -0.14 -0.04 7.03 6.93 2v4hC1 ASN 78 HD22 -0.01 -0.04 0.06 -0.04 7.74 7.71 2v4hC1 ASP 79 H -0.05 -0.04 -0.61 -0.55 8.40 7.15 2v4hC1 ASP 79 HA -0.11 0.23 0.74 -0.75 4.63 4.74 2v4hC1 ASP 79 HB2 -0.02 -0.06 0.03 -0.04 2.71 2.61 2v4hC1 ASP 79 HB3 -0.02 -0.05 0.11 -0.04 2.70 2.69 2v4hC1 GLY 80 H -0.03 0.95 -0.07 -0.55 8.43 8.73 2v4hC1 GLY 80 HA2 0.04 0.14 0.33 -0.51 4.01 4.00 2v4hC1 GLY 80 HA3 -0.06 -0.02 0.77 -0.51 4.01 4.20 2v4hC1 SER 81 H -0.04 -0.04 -0.16 -0.55 8.46 7.67 2v4hC1 SER 81 HA -0.37 0.08 0.33 -0.75 4.49 3.79 2v4hC1 SER 81 HB2 -0.04 -0.05 -0.03 -0.04 3.95 3.79 2v4hC1 SER 81 HB3 -0.00 -0.00 0.01 -0.04 3.93 3.90 2v4hC1 THR 82 H 0.11 0.02 0.18 -0.55 8.28 8.04 2v4hC1 THR 82 HA 0.21 0.71 1.05 -0.75 4.39 5.61 2v4hC1 THR 82 HB -0.01 0.10 0.10 -0.04 4.32 4.47 2v4hC1 THR 82 HG23 -0.16 0.09 -0.26 -0.04 1.22 0.85 2v4hC1 PRO 83 HA 0.08 0.02 0.33 -0.51 4.44 4.36 2v4hC1 PRO 83 HB2 -0.08 0.10 -0.03 -0.04 2.28 2.23 2v4hC1 PRO 83 HB3 -0.08 0.16 -0.03 -0.04 2.02 2.03 2v4hC1 PRO 83 HG2 -0.28 0.13 -0.04 -0.04 2.03 1.80 2v4hC1 PRO 83 HG3 -0.80 -0.09 -0.12 -0.04 2.03 0.98 2v4hC1 PRO 83 HD2 -0.16 0.26 0.18 -0.04 3.68 3.91 2v4hC1 PRO 83 HD3 -0.45 0.42 0.22 -0.04 3.65 3.80 2v4hC1 LEU 84 H 0.01 0.16 -0.44 -0.55 8.37 7.56 2v4hC1 LEU 84 HA -0.00 0.10 0.42 -0.75 4.35 4.11 2v4hC1 LEU 84 HB2 -0.02 0.10 -0.02 -0.04 1.64 1.66 2v4hC1 LEU 84 HB3 -0.03 -0.01 -0.00 -0.04 1.64 1.55 2v4hC1 LEU 84 HG -0.12 -0.08 -0.26 -0.04 1.64 1.14 2v4hC1 LEU 84 HD13 -0.02 0.00 -0.06 -0.04 0.93 0.81 2v4hC1 LEU 84 HD23 -0.07 0.03 -0.18 -0.04 0.89 0.63 2v4hC1 HIS 85 H 0.19 0.07 -0.15 -0.55 8.41 7.98 2v4hC1 HIS 85 HA -0.02 0.03 0.39 -0.75 4.63 4.27 2v4hC1 HIS 85 HB2 0.02 -0.03 0.19 -0.04 3.26 3.41 2v4hC1 HIS 85 HB3 -0.02 0.04 -0.06 -0.04 3.20 3.12 2v4hC1 HIS 85 HD2 0.02 -0.00 -0.26 -0.04 6.97 6.69 2v4hC1 HIS 85 HE1 0.05 0.11 -0.44 -0.04 7.75 7.43 2v4hC1 LEU 86 H 0.12 0.44 -0.19 -0.55 8.37 8.20 2v4hC1 LEU 86 HA -0.19 0.03 0.27 -0.75 4.35 3.71 2v4hC1 LEU 86 HB2 0.13 0.06 0.05 -0.04 1.64 1.84 2v4hC1 LEU 86 HB3 0.19 0.06 -0.09 -0.04 1.64 1.76 2v4hC1 LEU 86 HG 0.15 0.05 -0.05 -0.04 1.64 1.75 2v4hC1 LEU 86 HD13 0.05 0.01 -0.09 -0.04 0.93 0.86 2v4hC1 LEU 86 HD23 0.22 -0.00 -0.17 -0.04 0.89 0.90 2v4hC1 ALA 87 H 0.05 0.50 -0.21 -0.55 8.40 8.19 2v4hC1 ALA 87 HA 0.04 0.03 0.24 -0.75 4.34 3.88 2v4hC1 ALA 87 HB3 0.04 0.04 0.01 -0.04 1.41 1.46 2v4hC1 ALA 88 H -0.06 0.45 -0.56 -0.55 8.40 7.68 2v4hC1 ALA 88 HA -0.05 -0.07 0.33 -0.75 4.34 3.79 2v4hC1 ALA 88 HB3 -0.08 0.01 0.13 -0.04 1.41 1.43 2v4hC1 LEU 89 H -0.19 0.74 0.13 -0.55 8.37 8.51 2v4hC1 LEU 89 HA -0.21 -0.02 0.19 -0.75 4.35 3.56 2v4hC1 LEU 89 HB2 -0.30 -0.10 0.08 -0.04 1.64 1.28 2v4hC1 LEU 89 HB3 -0.74 0.12 0.17 -0.04 1.64 1.15 2v4hC1 LEU 89 HG -1.02 0.05 -0.21 -0.04 1.64 0.42 2v4hC1 LEU 89 HD13 -0.21 -0.01 0.03 -0.04 0.93 0.71 2v4hC1 LEU 89 HD23 -0.48 -0.03 -0.04 -0.04 0.89 0.30 2v4hC1 PHE 90 H -0.30 0.42 -0.47 -0.55 8.34 7.44 2v4hC1 PHE 90 HA -0.16 0.16 0.51 -0.75 4.62 4.38 2v4hC1 PHE 90 HB2 -0.88 -0.01 -0.06 -0.04 3.15 2.16 2v4hC1 PHE 90 HB3 -0.40 -0.01 0.11 -0.04 3.06 2.72 2v4hC1 PHE 90 HD2 -0.18 0.01 -0.12 -0.04 7.28 6.94 2v4hC1 PHE 90 HE2 -0.10 -0.07 -0.03 -0.04 7.38 7.14 2v4hC1 PHE 90 HZ -0.09 -0.06 -0.03 -0.04 7.32 7.11 2v4hC1 GLY 91 H -0.09 0.74 -0.10 -0.55 8.43 8.43 2v4hC1 GLY 91 HA2 0.00 -0.06 0.37 -0.51 4.01 3.81 2v4hC1 GLY 91 HA3 0.03 0.06 0.35 -0.51 4.01 3.94 2v4hC1 HIS 92 H -0.02 0.51 -0.08 -0.55 8.41 8.27 2v4hC1 HIS 92 HA 0.03 0.20 0.75 -0.75 4.63 4.85 2v4hC1 HIS 92 HB2 0.04 -0.00 0.19 -0.04 3.26 3.45 2v4hC1 HIS 92 HB3 0.02 -0.15 0.22 -0.04 3.20 3.25 2v4hC1 HIS 92 HD2 0.03 0.06 -0.36 -0.04 6.97 6.66 2v4hC1 HIS 92 HE1 -0.20 0.17 -0.26 -0.04 7.75 7.42 2v4hC1 LEU 93 H 0.08 0.38 -0.51 -0.55 8.37 7.77 2v4hC1 LEU 93 HA 0.04 0.03 0.33 -0.75 4.35 4.01 2v4hC1 LEU 93 HB2 0.04 0.01 0.07 -0.04 1.64 1.72 2v4hC1 LEU 93 HB3 0.03 0.03 -0.05 -0.04 1.64 1.61 2v4hC1 LEU 93 HG 0.03 -0.05 0.01 -0.04 1.64 1.59 2v4hC1 LEU 93 HD13 0.04 0.01 0.03 -0.04 0.93 0.97 2v4hC1 LEU 93 HD23 0.02 0.01 -0.02 -0.04 0.89 0.86 2v4hC1 GLU 94 H 0.05 0.14 -0.33 -0.55 8.60 7.91 2v4hC1 GLU 94 HA 0.03 0.06 0.36 -0.75 4.29 3.99 2v4hC1 GLU 94 HB2 0.02 0.03 0.00 -0.04 2.09 2.10 2v4hC1 GLU 94 HB3 0.02 0.02 0.09 -0.04 1.99 2.08 2v4hC1 GLU 94 HG2 0.02 0.05 0.02 -0.04 2.34 2.39 2v4hC1 GLU 94 HG3 0.02 -0.00 -0.00 -0.04 2.34 2.32 2v4hC1 ILE 95 H 0.08 0.77 -0.04 -0.55 8.25 8.52 2v4hC1 ILE 95 HA 0.04 0.13 0.89 -0.75 4.18 4.48 2v4hC1 ILE 95 HB 0.12 0.10 0.14 -0.04 1.89 2.20 2v4hC1 ILE 95 HG12 0.03 -0.01 -0.09 -0.04 1.49 1.38 2v4hC1 ILE 95 HG13 0.03 -0.01 -0.06 -0.04 1.21 1.12 2v4hC1 ILE 95 HG23 0.05 -0.00 -0.09 -0.04 0.93 0.85 2v4hC1 ILE 95 HD13 0.05 -0.00 -0.16 -0.04 0.88 0.72 2v4hC1 VAL 96 H 0.06 0.30 -0.10 -0.55 8.24 7.95 2v4hC1 VAL 96 HA 0.02 0.01 0.44 -0.75 4.13 3.85 2v4hC1 VAL 96 HB 0.03 0.40 0.22 -0.04 2.12 2.73 2v4hC1 VAL 96 HG13 0.02 -0.00 -0.16 -0.04 0.97 0.78 2v4hC1 VAL 96 HG23 0.02 -0.01 -0.18 -0.04 0.95 0.75 2v4hC1 GLU 97 H 0.03 0.61 -0.06 -0.55 8.60 8.64 2v4hC1 GLU 97 HA 0.03 0.05 0.24 -0.75 4.29 3.85 2v4hC1 GLU 97 HB2 0.03 0.11 0.10 -0.04 2.09 2.29 2v4hC1 GLU 97 HB3 0.03 -0.01 0.01 -0.04 1.99 1.98 2v4hC1 GLU 97 HG2 0.03 0.20 0.06 -0.04 2.34 2.59 2v4hC1 GLU 97 HG3 0.03 -0.09 -0.04 -0.04 2.34 2.20 2v4hC1 VAL 98 H 0.03 0.27 -0.36 -0.55 8.24 7.63 2v4hC1 VAL 98 HA 0.08 0.06 0.52 -0.75 4.13 4.04 2v4hC1 VAL 98 HB 0.06 -0.01 0.05 -0.04 2.12 2.17 2v4hC1 VAL 98 HG13 0.04 0.02 0.01 -0.04 0.97 1.00 2v4hC1 VAL 98 HG23 0.00 0.01 -0.01 -0.04 0.95 0.92 2v4hC1 LEU 99 H 0.03 0.76 -0.06 -0.55 8.37 8.54 2v4hC1 LEU 99 HA 0.01 0.04 0.60 -0.75 4.35 4.24 2v4hC1 LEU 99 HB2 0.01 0.12 0.15 -0.04 1.64 1.89 2v4hC1 LEU 99 HB3 0.00 -0.10 0.00 -0.04 1.64 1.51 2v4hC1 LEU 99 HG 0.00 0.03 -0.02 -0.04 1.64 1.61 2v4hC1 LEU 99 HD13 0.01 -0.06 -0.31 -0.04 0.93 0.53 2v4hC1 LEU 99 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.79 2v4hC1 LEU 100 H 0.03 0.49 -0.32 -0.55 8.37 8.03 2v4hC1 LEU 100 HA 0.02 0.09 0.68 -0.75 4.35 4.39 2v4hC1 LEU 100 HB2 0.02 0.13 0.12 -0.04 1.64 1.88 2v4hC1 LEU 100 HB3 0.01 -0.02 0.03 -0.04 1.64 1.62 2v4hC1 LEU 100 HG 0.01 0.03 -0.07 -0.04 1.64 1.57 2v4hC1 LEU 100 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 2v4hC1 LEU 100 HD23 -0.00 -0.00 -0.01 -0.04 0.89 0.84 2v4hC1 LYS 101 H 0.06 0.50 0.13 -0.55 8.42 8.55 2v4hC1 LYS 101 HA 0.00 0.01 0.44 -0.75 4.32 4.03 2v4hC1 LYS 101 HB2 0.02 -0.04 0.13 -0.04 1.87 1.94 2v4hC1 LYS 101 HB3 0.09 0.04 0.22 -0.04 1.79 2.10 2v4hC1 LYS 101 HG2 0.43 0.09 -0.19 -0.04 1.46 1.75 2v4hC1 LYS 101 HG3 -0.15 -0.01 -0.25 -0.04 1.46 1.00 2v4hC1 LYS 101 HD2 0.07 -0.04 -0.01 -0.04 1.69 1.68 2v4hC1 LYS 101 HD3 0.14 -0.01 -0.05 -0.04 1.68 1.72 2v4hC1 LYS 101 HE2 -0.10 0.01 -0.02 -0.04 2.99 2.83 2v4hC1 LYS 101 HE3 -0.03 0.00 0.02 -0.04 2.99 2.93 2v4hC1 HIS 102 H 0.19 0.28 -0.69 -0.55 8.41 7.64 2v4hC1 HIS 102 HA -0.00 0.15 0.78 -0.75 4.63 4.81 2v4hC1 HIS 102 HB2 -0.00 0.03 0.11 -0.04 3.26 3.36 2v4hC1 HIS 102 HB3 -0.00 -0.04 0.17 -0.04 3.20 3.29 2v4hC1 HIS 102 HD2 -0.00 0.02 -0.03 -0.04 6.97 6.91 2v4hC1 HIS 102 HE1 -0.00 -0.05 -0.06 -0.04 7.75 7.60 2v4hC1 GLY 103 H 0.03 0.59 -0.45 -0.55 8.43 8.05 2v4hC1 GLY 103 HA2 0.01 0.08 0.33 -0.51 4.01 3.92 2v4hC1 GLY 103 HA3 0.01 -0.08 0.17 -0.51 4.01 3.60 2v4hC1 ALA 104 H 0.03 0.51 -0.09 -0.55 8.40 8.31 2v4hC1 ALA 104 HA 0.01 -0.06 0.50 -0.75 4.34 4.03 2v4hC1 ALA 104 HB3 -0.00 -0.03 -0.03 -0.04 1.41 1.31 2v4hC1 ASP 105 H 0.01 0.10 0.12 -0.55 8.40 8.07 2v4hC1 ASP 105 HA 0.01 0.15 0.52 -0.75 4.63 4.56 2v4hC1 ASP 105 HB2 0.02 0.11 0.10 -0.04 2.71 2.91 2v4hC1 ASP 105 HB3 0.03 -0.01 0.20 -0.04 2.70 2.88 2v4hC1 VAL 106 H -0.00 0.32 0.22 -0.55 8.24 8.23 2v4hC1 VAL 106 HA -0.03 0.02 0.31 -0.75 4.13 3.68 2v4hC1 VAL 106 HB -0.02 0.02 0.12 -0.04 2.12 2.20 2v4hC1 VAL 106 HG13 -0.02 0.02 0.15 -0.04 0.97 1.09 2v4hC1 VAL 106 HG23 -0.03 -0.02 -0.07 -0.04 0.95 0.79 2v4hC1 ASN 107 H 0.00 0.08 -0.15 -0.55 8.53 7.92 2v4hC1 ASN 107 HA 0.02 0.05 0.33 -0.75 4.76 4.41 2v4hC1 ASN 107 HB2 0.01 -0.02 0.05 -0.04 2.88 2.87 2v4hC1 ASN 107 HB3 0.02 0.04 0.05 -0.04 2.79 2.86 2v4hC1 ASN 107 HD21 -0.02 0.01 -0.01 -0.04 7.03 6.97 2v4hC1 ASN 107 HD22 -0.00 0.02 -0.00 -0.04 7.74 7.71 2v4hC1 ALA 108 H 0.05 0.25 -0.53 -0.55 8.40 7.62 2v4hC1 ALA 108 HA 0.13 0.01 0.53 -0.75 4.34 4.25 2v4hC1 ALA 108 HB3 0.15 -0.00 0.08 -0.04 1.41 1.59 2v4hC1 GLN 109 H 0.17 0.16 0.25 -0.55 8.47 8.50 2v4hC1 GLN 109 HA 0.33 0.32 1.04 -0.75 4.36 5.29 2v4hC1 GLN 109 HB2 0.08 -0.00 -0.05 -0.04 2.15 2.14 2v4hC1 GLN 109 HB3 0.12 0.12 -0.19 -0.04 2.02 2.02 2v4hC1 GLN 109 HG2 0.09 0.00 0.08 -0.04 2.40 2.54 2v4hC1 GLN 109 HG3 0.06 -0.04 0.07 -0.04 2.39 2.44 2v4hC1 GLN 109 HE21 0.03 -0.04 0.00 -0.04 6.97 6.92 2v4hC1 GLN 109 HE22 0.04 -0.03 0.01 -0.04 7.69 7.67 2v4hC1 ASP 110 H 0.06 0.19 0.11 -0.55 8.40 8.21 2v4hC1 ASP 110 HA -0.06 0.42 0.79 -0.75 4.63 5.02 2v4hC1 ASP 110 HB2 -0.10 0.06 0.09 -0.04 2.71 2.72 2v4hC1 ASP 110 HB3 -0.37 -0.03 -0.21 -0.04 2.70 2.06 2v4hC1 LYS 111 H -0.18 0.53 0.33 -0.55 8.42 8.55 2v4hC1 LYS 111 HA -0.15 0.13 0.18 -0.75 4.32 3.72 2v4hC1 LYS 111 HB2 -0.26 0.01 0.10 -0.04 1.87 1.68 2v4hC1 LYS 111 HB3 -0.22 0.04 -0.05 -0.04 1.79 1.52 2v4hC1 LYS 111 HG2 -0.56 0.14 0.17 -0.04 1.46 1.16 2v4hC1 LYS 111 HG3 -1.21 -0.03 -0.21 -0.04 1.46 -0.04 2v4hC1 LYS 111 HD2 -0.35 -0.00 -0.00 -0.04 1.69 1.30 2v4hC1 LYS 111 HD3 -0.25 0.06 0.05 -0.04 1.68 1.50 2v4hC1 LYS 111 HE2 -0.73 -0.04 0.00 -0.04 2.99 2.19 2v4hC1 LYS 111 HE3 -0.26 -0.00 -0.00 -0.04 2.99 2.69 2v4hC1 PHE 112 H -0.08 -0.04 -0.28 -0.55 8.34 7.40 2v4hC1 PHE 112 HA -0.01 0.23 0.78 -0.75 4.62 4.87 2v4hC1 PHE 112 HB2 -0.01 -0.12 -0.01 -0.04 3.15 2.97 2v4hC1 PHE 112 HB3 -0.01 0.05 0.10 -0.04 3.06 3.17 2v4hC1 PHE 112 HD2 -0.02 -0.01 0.01 -0.04 7.28 7.23 2v4hC1 PHE 112 HE2 -0.02 0.00 -0.01 -0.04 7.38 7.31 2v4hC1 PHE 112 HZ -0.02 0.01 -0.01 -0.04 7.32 7.26 2v4hC1 GLY 113 H 0.06 0.43 -0.29 -0.55 8.43 8.08 2v4hC1 GLY 113 HA2 0.06 0.09 0.25 -0.51 4.01 3.90 2v4hC1 GLY 113 HA3 0.07 0.15 0.55 -0.51 4.01 4.28 2v4hC1 LYS 114 H 0.15 -0.08 -0.30 -0.55 8.42 7.63 2v4hC1 LYS 114 HA 0.10 0.07 0.41 -0.75 4.32 4.14 2v4hC1 LYS 114 HB2 0.16 -0.15 0.02 -0.04 1.87 1.87 2v4hC1 LYS 114 HB3 0.14 0.10 -0.03 -0.04 1.79 1.95 2v4hC1 LYS 114 HG2 0.11 -0.01 -0.09 -0.04 1.46 1.43 2v4hC1 LYS 114 HG3 0.05 0.02 -0.05 -0.04 1.46 1.44 2v4hC1 LYS 114 HD2 0.02 -0.03 -0.06 -0.04 1.69 1.58 2v4hC1 LYS 114 HD3 0.05 0.03 -0.08 -0.04 1.68 1.65 2v4hC1 LYS 114 HE2 -0.00 0.05 -0.07 -0.04 2.99 2.92 2v4hC1 LYS 114 HE3 -0.04 -0.01 -0.06 -0.04 2.99 2.85 2v4hC1 THR 115 H 0.10 0.04 0.21 -0.55 8.28 8.08 2v4hC1 THR 115 HA 0.16 0.52 0.90 -0.75 4.39 5.21 2v4hC1 THR 115 HB 0.05 -0.14 0.16 -0.04 4.32 4.35 2v4hC1 THR 115 HG23 0.07 0.11 -0.06 -0.04 1.22 1.30 2v4hC1 ALA 116 H -0.22 0.48 0.16 -0.55 8.40 8.28 2v4hC1 ALA 116 HA -0.18 0.04 0.42 -0.75 4.34 3.87 2v4hC1 ALA 116 HB3 -0.16 0.03 0.03 -0.04 1.41 1.27 2v4hC1 PHE 117 H 0.14 0.21 -0.09 -0.55 8.34 8.04 2v4hC1 PHE 117 HA -0.04 0.08 0.31 -0.75 4.62 4.21 2v4hC1 PHE 117 HB2 -0.03 0.09 0.07 -0.04 3.15 3.24 2v4hC1 PHE 117 HB3 -0.02 -0.04 0.05 -0.04 3.06 3.00 2v4hC1 PHE 117 HD2 -0.01 -0.01 -0.06 -0.04 7.28 7.16 2v4hC1 PHE 117 HE2 -0.01 0.04 -0.05 -0.04 7.38 7.32 2v4hC1 PHE 117 HZ -0.01 0.03 -0.07 -0.04 7.32 7.23 2v4hC1 ASP 118 H 0.09 0.06 -0.32 -0.55 8.40 7.68 2v4hC1 ASP 118 HA -0.18 0.06 0.29 -0.75 4.63 4.05 2v4hC1 ASP 118 HB2 0.03 0.12 0.18 -0.04 2.71 3.00 2v4hC1 ASP 118 HB3 -0.01 0.05 0.01 -0.04 2.70 2.72 2v4hC1 ILE 119 H -0.04 0.46 -0.24 -0.55 8.25 7.88 2v4hC1 ILE 119 HA -0.07 0.02 0.35 -0.75 4.18 3.72 2v4hC1 ILE 119 HB -0.06 0.08 0.16 -0.04 1.89 2.03 2v4hC1 ILE 119 HG12 -0.00 -0.02 -0.01 -0.04 1.49 1.41 2v4hC1 ILE 119 HG13 0.05 0.21 0.01 -0.04 1.21 1.44 2v4hC1 ILE 119 HG23 -0.11 -0.00 -0.07 -0.04 0.93 0.71 2v4hC1 ILE 119 HD13 0.10 -0.03 -0.06 -0.04 0.88 0.84 2v4hC1 SER 120 H -0.11 0.58 -0.11 -0.55 8.46 8.27 2v4hC1 SER 120 HA -0.09 0.05 0.43 -0.75 4.49 4.13 2v4hC1 SER 120 HB2 -0.08 -0.10 -0.05 -0.04 3.95 3.68 2v4hC1 SER 120 HB3 -0.05 -0.04 0.00 -0.04 3.93 3.80 2v4hC1 ILE 121 H -0.37 0.77 -0.02 -0.55 8.25 8.07 2v4hC1 ILE 121 HA -0.21 -0.06 0.16 -0.75 4.18 3.32 2v4hC1 ILE 121 HB -0.37 0.07 0.12 -0.04 1.89 1.67 2v4hC1 ILE 121 HG12 -0.85 -0.03 -0.01 -0.04 1.49 0.56 2v4hC1 ILE 121 HG13 -0.89 -0.03 -0.07 -0.04 1.21 0.19 2v4hC1 ILE 121 HG23 -0.15 -0.00 -0.15 -0.04 0.93 0.59 2v4hC1 ILE 121 HD13 -0.16 -0.01 -0.07 -0.04 0.88 0.61 2v4hC1 ASP 122 H -0.14 0.55 -0.30 -0.55 8.40 7.97 2v4hC1 ASP 122 HA -0.08 -0.01 0.30 -0.75 4.63 4.09 2v4hC1 ASP 122 HB2 -0.08 0.08 0.15 -0.04 2.71 2.81 2v4hC1 ASP 122 HB3 -0.07 -0.04 0.01 -0.04 2.70 2.56 2v4hC1 ASN 123 H -0.09 0.45 -0.13 -0.55 8.53 8.21 2v4hC1 ASN 123 HA -0.05 0.05 0.53 -0.75 4.76 4.53 2v4hC1 ASN 123 HB2 -0.07 0.02 0.19 -0.04 2.88 2.99 2v4hC1 ASN 123 HB3 -0.04 -0.08 0.10 -0.04 2.79 2.73 2v4hC1 ASN 123 HD21 -0.11 0.03 0.13 -0.04 7.03 7.04 2v4hC1 ASN 123 HD22 -0.08 -0.09 0.01 -0.04 7.74 7.54 2v4hC1 GLY 124 H -0.08 0.47 -0.42 -0.55 8.43 7.86 2v4hC1 GLY 124 HA2 -0.05 0.04 0.27 -0.51 4.01 3.76 2v4hC1 GLY 124 HA3 -0.04 0.12 0.76 -0.51 4.01 4.35 2v4hC1 ASN 125 H -0.06 0.36 -0.15 -0.55 8.53 8.14 2v4hC1 ASN 125 HA -0.02 0.09 0.41 -0.75 4.76 4.49 2v4hC1 ASN 125 HB2 -0.05 0.23 0.15 -0.04 2.88 3.17 2v4hC1 ASN 125 HB3 -0.04 -0.22 0.17 -0.04 2.79 2.67 2v4hC1 ASN 125 HD21 -0.01 0.02 0.06 -0.04 7.03 7.07 2v4hC1 ASN 125 HD22 -0.03 0.14 0.05 -0.04 7.74 7.85 2v4hC1 GLU 126 H -0.01 0.39 0.31 -0.55 8.60 8.74 2v4hC1 GLU 126 HA -0.01 0.08 0.22 -0.75 4.29 3.83 2v4hC1 GLU 126 HB2 -0.00 -0.01 0.10 -0.04 2.09 2.14 2v4hC1 GLU 126 HB3 0.00 0.00 0.14 -0.04 1.99 2.09 2v4hC1 GLU 126 HG2 -0.01 -0.02 0.01 -0.04 2.34 2.28 2v4hC1 GLU 126 HG3 -0.01 0.31 0.18 -0.04 2.34 2.77 2v4hC1 ASP 127 H 0.00 -0.03 -0.63 -0.55 8.40 7.20 2v4hC1 ASP 127 HA 0.02 0.24 0.79 -0.75 4.63 4.92 2v4hC1 ASP 127 HB2 0.01 -0.05 0.07 -0.04 2.71 2.70 2v4hC1 ASP 127 HB3 0.02 0.04 -0.09 -0.04 2.70 2.62 2v4hC1 LEU 128 H 0.01 0.10 0.02 -0.55 8.37 7.95 2v4hC1 LEU 128 HA 0.03 0.07 0.29 -0.75 4.35 3.98 2v4hC1 LEU 128 HB2 0.00 -0.01 0.13 -0.04 1.64 1.72 2v4hC1 LEU 128 HB3 -0.01 0.06 -0.02 -0.04 1.64 1.63 2v4hC1 LEU 128 HG -0.01 0.09 0.02 -0.04 1.64 1.70 2v4hC1 LEU 128 HD13 0.01 -0.00 -0.07 -0.04 0.93 0.83 2v4hC1 LEU 128 HD23 0.02 -0.00 -0.01 -0.04 0.89 0.86 2v4hC1 ALA 129 H 0.02 0.36 -0.51 -0.55 8.40 7.72 2v4hC1 ALA 129 HA 0.19 0.02 0.47 -0.75 4.34 4.28 2v4hC1 ALA 129 HB3 0.03 0.03 -0.08 -0.04 1.41 1.34 2v4hC1 GLU 130 H 0.05 0.29 -0.19 -0.55 8.60 8.20 2v4hC1 GLU 130 HA 0.06 0.06 0.38 -0.75 4.29 4.03 2v4hC1 GLU 130 HB2 0.03 0.05 0.12 -0.04 2.09 2.26 2v4hC1 GLU 130 HB3 0.03 -0.02 0.17 -0.04 1.99 2.12 2v4hC1 GLU 130 HG2 0.03 -0.03 0.04 -0.04 2.34 2.34 2v4hC1 GLU 130 HG3 0.04 0.00 0.07 -0.04 2.34 2.41 2v4hC1 ILE 131 H 0.06 0.15 -0.84 -0.55 8.25 7.07 2v4hC1 ILE 131 HA 0.02 0.15 0.74 -0.75 4.18 4.34 2v4hC1 ILE 131 HB 0.02 -0.00 0.09 -0.04 1.89 1.96 2v4hC1 ILE 131 HG12 0.02 -0.07 -0.18 -0.04 1.49 1.22 2v4hC1 ILE 131 HG13 0.03 0.11 -0.13 -0.04 1.21 1.18 2v4hC1 ILE 131 HG23 0.02 0.04 -0.27 -0.04 0.93 0.69 2v4hC1 ILE 131 HD13 0.02 -0.02 -0.11 -0.04 0.88 0.74 2v4hC1 LEU 132 H 0.08 0.31 0.01 -0.55 8.37 8.22 2v4hC1 LEU 132 HA 0.02 0.19 0.67 -0.75 4.35 4.47 2v4hC1 LEU 132 HB2 0.20 0.14 0.17 -0.04 1.64 2.11 2v4hC1 LEU 132 HB3 0.11 -0.10 0.10 -0.04 1.64 1.71 2v4hC1 LEU 132 HG 0.05 0.05 -0.03 -0.04 1.64 1.67 2v4hC1 LEU 132 HD13 0.07 -0.05 -0.19 -0.04 0.93 0.72 2v4hC1 LEU 132 HD23 0.01 -0.01 0.01 -0.04 0.89 0.87 2v4hC1 GLN 133 H 0.02 0.15 -0.12 -0.55 8.47 7.98 2v4hC1 GLN 133 HA -0.14 0.12 0.70 -0.75 4.36 4.29 2v4hC1 GLN 133 HB2 0.00 0.03 0.01 -0.04 2.15 2.15 2v4hC1 GLN 133 HB3 -0.06 -0.01 0.13 -0.04 2.02 2.04 2v4hC1 GLN 133 HG2 0.00 0.12 -0.03 -0.04 2.40 2.45 2v4hC1 GLN 133 HG3 0.00 -0.03 -0.04 -0.04 2.39 2.29 2v4hC1 GLN 133 HE21 -0.35 -0.01 -0.02 -0.04 6.97 6.55 2v4hC1 GLN 133 HE22 -0.12 0.00 -0.02 -0.04 7.69 7.51 2v4hC1 LYS 134 H -0.01 0.04 -0.57 -0.55 8.42 7.33 2v4hC1 LYS 134 HA -0.02 0.16 0.51 -0.75 4.32 4.22 2v4hC1 LYS 134 HB2 -0.00 0.08 0.10 -0.04 1.87 2.01 2v4hC1 LYS 134 HB3 -0.01 -0.00 0.05 -0.04 1.79 1.79 2v4hC1 LYS 134 HG2 -0.00 0.06 -0.01 -0.04 1.46 1.46 2v4hC1 LYS 134 HG3 0.00 -0.00 0.10 -0.04 1.46 1.52 2v4hC1 LYS 134 HD2 0.00 -0.02 0.02 -0.04 1.69 1.65 2v4hC1 LYS 134 HD3 -0.00 -0.00 0.02 -0.04 1.68 1.66 2v4hC1 LYS 134 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 2v4hC1 LYS 134 HE3 0.01 0.07 0.04 -0.04 2.99 3.06 2v4hC1 LEU 135 H -0.04 0.23 -0.47 -0.55 8.37 7.54 2v4hC1 LEU 135 HA -0.04 0.07 0.21 -0.75 4.35 3.84 2v4hC1 LEU 135 HB2 -0.05 -0.01 0.04 -0.04 1.64 1.57 2v4hC1 LEU 135 HB3 -0.06 -0.03 -0.00 -0.04 1.64 1.50 2v4hC1 LEU 135 HG -0.11 0.04 -0.01 -0.04 1.64 1.52 2v4hC1 LEU 135 HD13 -0.08 0.01 0.00 -0.04 0.93 0.82 2v4hC1 LEU 135 HD23 -0.16 -0.02 0.02 -0.04 0.89 0.69 2v4hC1 ASN 136 H -0.02 0.18 0.09 -0.55 8.53 8.24 2v4hC1 ASN 136 HA -0.01 0.23 0.62 -0.75 4.76 4.85 2v4hC1 ASN 136 HB2 -0.01 0.10 -0.17 -0.04 2.88 2.76 2v4hC1 ASN 136 HB3 -0.01 0.02 0.04 -0.04 2.79 2.80 2v4hC1 ASN 136 HD21 -0.01 -0.01 -0.01 -0.04 7.03 6.96 2v4hC1 ASN 136 HD22 -0.01 0.03 -0.02 -0.04 7.74 7.71