============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. HIS 7 0.900 44.544 -2.179 37.752 -99.200 -91.000 PHE 21 1.000 59.616 -14.096 36.065 -99.200 -91.000 PHE 26 1.000 59.658 -8.826 33.350 -99.200 -91.000 TYR 32 0.840 48.823 -1.962 48.902 -99.200 -91.000 PHE 39 1.000 40.666 -10.014 59.336 -99.200 -91.000 PHE 46 1.000 48.308 -2.751 44.522 -99.200 -91.000 PHE 47 1.000 56.112 -6.728 42.670 -99.200 -91.000 TRP 53 1.040 49.103 -0.527 40.230 -99.200 -91.000 TRP6 53 1.020 46.951 0.393 40.581 -99.200 -91.000 TYR 67 0.840 52.224 -16.428 20.336 -99.200 -91.000 HIS 69 0.900 52.531 -12.802 23.156 -99.200 -91.000 PHE 72 1.000 56.486 -5.898 30.818 -99.200 -91.000 TYR 82 0.840 66.811 -7.211 29.837 -99.200 -91.000 TYR 101 0.840 57.700 -14.560 21.752 -99.200 -91.000 PHE 102 1.000 60.542 -14.060 30.155 -99.200 -91.000 TYR 103 0.840 55.189 -20.279 28.401 -99.200 -91.000 PHE 105 1.000 59.387 -19.050 38.956 -99.200 -91.000 HIS 108 0.900 50.202 -15.430 34.463 -99.200 -91.000 PHE 110 1.000 55.079 -12.120 32.199 -99.200 -91.000 HIS 113 0.900 59.233 -6.560 19.530 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2p7pB1 MET 1 HA -0.01 -0.06 0.16 -0.75 4.52 3.86 2p7pB1 MET 1 HB2 -0.00 -0.01 -0.08 -0.04 2.15 2.01 2p7pB1 MET 1 HB3 -0.01 0.02 -0.07 -0.04 2.03 1.93 2p7pB1 MET 1 HG2 -0.01 -0.02 0.03 -0.04 2.63 2.59 2p7pB1 MET 1 HG3 -0.01 -0.01 0.01 -0.04 2.56 2.52 2p7pB1 MET 1 HE3 -0.01 0.00 -0.01 -0.04 2.10 2.05 2p7pB1 ILE 2 H -0.01 0.10 0.05 -0.55 8.25 7.84 2p7pB1 ILE 2 HA -0.01 0.09 0.65 -0.75 4.18 4.15 2p7pB1 ILE 2 HB -0.02 -0.01 0.17 -0.04 1.89 1.99 2p7pB1 ILE 2 HG12 -0.02 0.04 0.01 -0.04 1.49 1.47 2p7pB1 ILE 2 HG13 -0.02 -0.03 0.01 -0.04 1.21 1.14 2p7pB1 ILE 2 HG23 -0.03 -0.02 -0.07 -0.04 0.93 0.78 2p7pB1 ILE 2 HD13 -0.03 -0.00 0.02 -0.04 0.88 0.82 2p7pB1 SER 3 H -0.00 0.21 0.20 -0.55 8.46 8.32 2p7pB1 SER 3 HA -0.00 0.05 0.31 -0.75 4.49 4.10 2p7pB1 SER 3 HB2 0.01 -0.02 0.07 -0.04 3.95 3.97 2p7pB1 SER 3 HB3 0.01 -0.01 0.01 -0.04 3.93 3.90 2p7pB1 GLY 4 H -0.01 0.16 -0.22 -0.55 8.43 7.82 2p7pB1 GLY 4 HA2 -0.01 0.04 0.22 -0.51 4.01 3.74 2p7pB1 GLY 4 HA3 0.00 0.15 0.62 -0.51 4.01 4.28 2p7pB1 LEU 5 H -0.01 0.14 0.12 -0.55 8.37 8.08 2p7pB1 LEU 5 HA -0.05 0.04 0.58 -0.75 4.35 4.17 2p7pB1 LEU 5 HB2 -0.04 -0.01 0.09 -0.04 1.64 1.65 2p7pB1 LEU 5 HB3 -0.00 0.04 0.06 -0.04 1.64 1.70 2p7pB1 LEU 5 HG -0.06 -0.02 -0.25 -0.04 1.64 1.26 2p7pB1 LEU 5 HD13 -0.11 0.01 0.04 -0.04 0.93 0.83 2p7pB1 LEU 5 HD23 -0.04 0.00 -0.10 -0.04 0.89 0.71 2p7pB1 SER 6 H -0.09 0.08 0.22 -0.55 8.46 8.12 2p7pB1 SER 6 HA 0.14 0.18 0.77 -0.75 4.49 4.82 2p7pB1 SER 6 HB2 0.03 0.03 0.09 -0.04 3.95 4.06 2p7pB1 SER 6 HB3 -0.18 -0.06 0.22 -0.04 3.93 3.87 2p7pB1 HIS 7 H -0.37 0.17 0.23 -0.55 8.41 7.89 2p7pB1 HIS 7 HA -0.14 0.18 0.53 -0.75 4.63 4.44 2p7pB1 HIS 7 HB2 -1.06 0.04 0.12 -0.04 3.26 2.33 2p7pB1 HIS 7 HB3 -0.98 0.14 -0.13 -0.04 3.20 2.18 2p7pB1 HIS 7 HD2 -0.51 -0.06 -0.37 -0.04 6.97 5.98 2p7pB1 HIS 7 HE1 -0.26 0.02 -0.07 -0.04 7.75 7.39 2p7pB1 ILE 8 H -0.14 0.49 0.32 -0.55 8.25 8.37 2p7pB1 ILE 8 HA -0.17 0.14 0.87 -0.75 4.18 4.27 2p7pB1 ILE 8 HB -0.03 -0.02 0.08 -0.04 1.89 1.87 2p7pB1 ILE 8 HG12 -0.14 0.08 -0.04 -0.04 1.49 1.35 2p7pB1 ILE 8 HG13 -0.10 -0.09 -0.53 -0.04 1.21 0.46 2p7pB1 ILE 8 HG23 -0.09 0.00 -0.15 -0.04 0.93 0.65 2p7pB1 ILE 8 HD13 -0.10 0.00 -0.08 -0.04 0.88 0.66 2p7pB1 THR 9 H -0.08 0.21 0.14 -0.55 8.28 8.01 2p7pB1 THR 9 HA -0.01 0.38 1.10 -0.75 4.39 5.10 2p7pB1 THR 9 HB -0.02 -0.01 0.07 -0.04 4.32 4.33 2p7pB1 THR 9 HG23 0.04 -0.01 -0.27 -0.04 1.22 0.94 2p7pB1 LEU 10 H 0.05 0.63 0.37 -0.55 8.37 8.88 2p7pB1 LEU 10 HA -0.06 0.16 0.89 -0.75 4.35 4.58 2p7pB1 LEU 10 HB2 0.07 -0.04 0.03 -0.04 1.64 1.67 2p7pB1 LEU 10 HB3 -0.19 0.02 -0.01 -0.04 1.64 1.41 2p7pB1 LEU 10 HG -0.03 -0.00 -0.32 -0.04 1.64 1.24 2p7pB1 LEU 10 HD13 0.17 -0.01 -0.11 -0.04 0.93 0.94 2p7pB1 LEU 10 HD23 -0.45 0.03 -0.10 -0.04 0.89 0.33 2p7pB1 ILE 11 H 0.18 0.18 0.14 -0.55 8.25 8.21 2p7pB1 ILE 11 HA 0.12 0.34 0.85 -0.75 4.18 4.74 2p7pB1 ILE 11 HB 0.12 0.04 0.06 -0.04 1.89 2.07 2p7pB1 ILE 11 HG12 0.08 -0.05 -0.09 -0.04 1.49 1.39 2p7pB1 ILE 11 HG13 0.06 0.02 -0.05 -0.04 1.21 1.19 2p7pB1 ILE 11 HG23 0.07 -0.01 -0.26 -0.04 0.93 0.70 2p7pB1 ILE 11 HD13 0.07 0.01 -0.23 -0.04 0.88 0.69 2p7pB1 VAL 12 H 0.13 0.67 0.30 -0.55 8.24 8.79 2p7pB1 VAL 12 HA 0.11 0.16 0.68 -0.75 4.13 4.33 2p7pB1 VAL 12 HB 0.15 -0.12 -0.08 -0.04 2.12 2.03 2p7pB1 VAL 12 HG13 0.25 0.01 -0.37 -0.04 0.97 0.81 2p7pB1 VAL 12 HG23 0.16 0.01 -0.39 -0.04 0.95 0.68 2p7pB1 LYS 13 H 0.07 0.13 0.10 -0.55 8.42 8.17 2p7pB1 LYS 13 HA 0.05 0.39 0.65 -0.75 4.32 4.65 2p7pB1 LYS 13 HB2 0.03 -0.01 0.20 -0.04 1.87 2.06 2p7pB1 LYS 13 HB3 0.03 -0.02 0.10 -0.04 1.79 1.85 2p7pB1 LYS 13 HG2 0.02 0.02 0.06 -0.04 1.46 1.51 2p7pB1 LYS 13 HG3 0.02 -0.03 0.06 -0.04 1.46 1.47 2p7pB1 LYS 13 HD2 0.03 0.32 0.12 -0.04 1.69 2.12 2p7pB1 LYS 13 HD3 0.02 -0.15 0.14 -0.04 1.68 1.65 2p7pB1 LYS 13 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 2p7pB1 LYS 13 HE3 0.01 0.01 0.03 -0.04 2.99 3.00 2p7pB1 ASP 14 H 0.08 0.10 -0.05 -0.55 8.40 7.98 2p7pB1 ASP 14 HA 0.05 0.23 0.97 -0.75 4.63 5.12 2p7pB1 ASP 14 HB2 0.00 0.13 -0.03 -0.04 2.71 2.77 2p7pB1 ASP 14 HB3 0.01 -0.04 0.17 -0.04 2.70 2.80 2p7pB1 LEU 15 H 0.08 0.28 0.02 -0.55 8.37 8.20 2p7pB1 LEU 15 HA 0.15 0.08 0.28 -0.75 4.35 4.11 2p7pB1 LEU 15 HB2 0.10 0.07 -0.00 -0.04 1.64 1.76 2p7pB1 LEU 15 HB3 0.08 -0.02 0.07 -0.04 1.64 1.73 2p7pB1 LEU 15 HG 0.13 0.02 -0.19 -0.04 1.64 1.56 2p7pB1 LEU 15 HD13 0.20 -0.00 -0.13 -0.04 0.93 0.96 2p7pB1 LEU 15 HD23 0.07 0.03 -0.21 -0.04 0.89 0.74 2p7pB1 ASN 16 H 0.07 0.11 -0.10 -0.55 8.53 8.07 2p7pB1 ASN 16 HA 0.10 0.11 0.35 -0.75 4.76 4.57 2p7pB1 ASN 16 HB2 0.04 -0.04 0.05 -0.04 2.88 2.89 2p7pB1 ASN 16 HB3 0.05 0.09 -0.02 -0.04 2.79 2.86 2p7pB1 ASN 16 HD21 0.03 0.05 0.02 -0.04 7.03 7.08 2p7pB1 ASN 16 HD22 0.02 0.01 0.03 -0.04 7.74 7.76 2p7pB1 LYS 17 H 0.04 0.06 -0.27 -0.55 8.42 7.70 2p7pB1 LYS 17 HA 0.04 0.12 0.42 -0.75 4.32 4.15 2p7pB1 LYS 17 HB2 -0.04 0.01 0.11 -0.04 1.87 1.90 2p7pB1 LYS 17 HB3 -0.33 0.05 -0.02 -0.04 1.79 1.45 2p7pB1 LYS 17 HG2 -0.12 0.06 0.02 -0.04 1.46 1.37 2p7pB1 LYS 17 HG3 -0.07 -0.07 0.03 -0.04 1.46 1.30 2p7pB1 LYS 17 HD2 -0.19 0.05 0.01 -0.04 1.69 1.51 2p7pB1 LYS 17 HD3 -0.22 -0.03 0.03 -0.04 1.68 1.42 2p7pB1 LYS 17 HE2 -1.19 -0.05 -0.01 -0.04 2.99 1.70 2p7pB1 LYS 17 HE3 -0.56 0.04 0.01 -0.04 2.99 2.44 2p7pB1 THR 18 H 0.18 0.47 -0.11 -0.55 8.28 8.26 2p7pB1 THR 18 HA 0.39 0.01 0.43 -0.75 4.39 4.47 2p7pB1 THR 18 HB 0.21 0.10 0.06 -0.04 4.32 4.64 2p7pB1 THR 18 HG23 0.21 -0.00 -0.14 -0.04 1.22 1.25 2p7pB1 THR 19 H 0.20 0.54 -0.26 -0.55 8.28 8.21 2p7pB1 THR 19 HA 0.04 -0.01 0.32 -0.75 4.39 3.99 2p7pB1 THR 19 HB 0.19 0.19 0.14 -0.04 4.32 4.80 2p7pB1 THR 19 HG23 0.34 -0.01 -0.16 -0.04 1.22 1.35 2p7pB1 ALA 20 H 0.17 0.42 -0.16 -0.55 8.40 8.29 2p7pB1 ALA 20 HA 0.10 0.04 0.42 -0.75 4.34 4.14 2p7pB1 ALA 20 HB3 0.12 0.04 0.11 -0.04 1.41 1.64 2p7pB1 PHE 21 H 0.36 0.35 -0.33 -0.55 8.34 8.16 2p7pB1 PHE 21 HA 0.07 0.05 0.43 -0.75 4.62 4.42 2p7pB1 PHE 21 HB2 0.32 0.01 0.14 -0.04 3.15 3.58 2p7pB1 PHE 21 HB3 0.14 0.25 0.30 -0.04 3.06 3.71 2p7pB1 PHE 21 HD2 -0.04 0.04 -0.00 -0.04 7.28 7.23 2p7pB1 PHE 21 HE2 -0.13 0.04 -0.07 -0.04 7.38 7.17 2p7pB1 PHE 21 HZ 0.52 0.06 -0.18 -0.04 7.32 7.68 2p7pB1 LEU 22 H 0.12 0.65 0.01 -0.55 8.37 8.60 2p7pB1 LEU 22 HA -0.08 -0.02 0.37 -0.75 4.35 3.87 2p7pB1 LEU 22 HB2 -0.42 0.10 0.06 -0.04 1.64 1.33 2p7pB1 LEU 22 HB3 -0.36 -0.07 -0.03 -0.04 1.64 1.15 2p7pB1 LEU 22 HG 0.09 0.13 -0.02 -0.04 1.64 1.81 2p7pB1 LEU 22 HD13 -0.45 -0.02 -0.15 -0.04 0.93 0.27 2p7pB1 LEU 22 HD23 -0.15 -0.01 -0.08 -0.04 0.89 0.61 2p7pB1 GLN 23 H -0.02 0.54 -0.30 -0.55 8.47 8.14 2p7pB1 GLN 23 HA -0.00 0.02 0.52 -0.75 4.36 4.14 2p7pB1 GLN 23 HB2 0.05 0.02 0.16 -0.04 2.15 2.34 2p7pB1 GLN 23 HB3 0.04 -0.01 0.01 -0.04 2.02 2.03 2p7pB1 GLN 23 HG2 0.14 0.14 -0.03 -0.04 2.40 2.62 2p7pB1 GLN 23 HG3 0.09 0.06 0.01 -0.04 2.39 2.51 2p7pB1 GLN 23 HE21 0.14 -0.04 -0.04 -0.04 6.97 7.00 2p7pB1 GLN 23 HE22 0.20 -0.02 -0.02 -0.04 7.69 7.82 2p7pB1 ASN 24 H -0.04 0.76 0.04 -0.55 8.53 8.74 2p7pB1 ASN 24 HA -0.06 0.03 0.43 -0.75 4.76 4.40 2p7pB1 ASN 24 HB2 -0.06 0.03 0.19 -0.04 2.88 3.00 2p7pB1 ASN 24 HB3 -0.07 -0.01 0.00 -0.04 2.79 2.67 2p7pB1 ASN 24 HD21 0.04 -0.07 -0.00 -0.04 7.03 6.95 2p7pB1 ASN 24 HD22 0.05 0.00 -0.02 -0.04 7.74 7.73 2p7pB1 ILE 25 H -0.36 0.52 -0.04 -0.55 8.25 7.82 2p7pB1 ILE 25 HA -0.29 0.15 0.65 -0.75 4.18 3.93 2p7pB1 ILE 25 HB -1.10 0.02 0.09 -0.04 1.89 0.86 2p7pB1 ILE 25 HG12 -0.40 0.03 -0.14 -0.04 1.49 0.93 2p7pB1 ILE 25 HG13 -0.46 0.01 -0.00 -0.04 1.21 0.72 2p7pB1 ILE 25 HG23 -1.11 -0.01 -0.23 -0.04 0.93 -0.47 2p7pB1 ILE 25 HD13 -0.68 -0.02 -0.07 -0.04 0.88 0.07 2p7pB1 PHE 26 H -0.26 0.26 0.02 -0.55 8.34 7.80 2p7pB1 PHE 26 HA -0.19 0.18 0.74 -0.75 4.62 4.59 2p7pB1 PHE 26 HB2 -0.34 0.05 0.09 -0.04 3.15 2.92 2p7pB1 PHE 26 HB3 -0.39 -0.06 0.10 -0.04 3.06 2.67 2p7pB1 PHE 26 HD2 -0.58 0.01 -0.01 -0.04 7.28 6.65 2p7pB1 PHE 26 HE2 -0.43 -0.01 -0.11 -0.04 7.38 6.78 2p7pB1 PHE 26 HZ -0.25 -0.00 -0.12 -0.04 7.32 6.91 2p7pB1 ASN 27 H -0.05 0.27 -0.39 -0.55 8.53 7.81 2p7pB1 ASN 27 HA 0.00 0.21 0.38 -0.75 4.76 4.60 2p7pB1 ASN 27 HB2 0.03 0.11 -0.14 -0.04 2.88 2.84 2p7pB1 ASN 27 HB3 0.03 -0.09 0.24 -0.04 2.79 2.93 2p7pB1 ASN 27 HD21 0.00 -0.03 -0.05 -0.04 7.03 6.91 2p7pB1 ASN 27 HD22 0.05 -0.03 -0.15 -0.04 7.74 7.56 2p7pB1 ALA 28 H -0.00 0.38 -0.25 -0.55 8.40 7.98 2p7pB1 ALA 28 HA 0.05 0.12 0.33 -0.75 4.34 4.09 2p7pB1 ALA 28 HB3 -0.11 -0.05 -0.21 -0.04 1.41 1.00 2p7pB1 GLU 29 H 0.21 0.33 0.26 -0.55 8.60 8.85 2p7pB1 GLU 29 HA 0.15 0.17 0.92 -0.75 4.29 4.78 2p7pB1 GLU 29 HB2 0.09 0.12 0.06 -0.04 2.09 2.32 2p7pB1 GLU 29 HB3 0.11 -0.09 0.29 -0.04 1.99 2.26 2p7pB1 GLU 29 HG2 0.07 0.12 -0.14 -0.04 2.34 2.35 2p7pB1 GLU 29 HG3 0.06 0.01 0.03 -0.04 2.34 2.40 2p7pB1 GLU 30 H 0.22 0.17 0.04 -0.55 8.60 8.49 2p7pB1 GLU 30 HA -0.37 0.10 0.58 -0.75 4.29 3.84 2p7pB1 GLU 30 HB2 -0.17 -0.03 0.08 -0.04 2.09 1.93 2p7pB1 GLU 30 HB3 -0.01 0.01 0.11 -0.04 1.99 2.07 2p7pB1 GLU 30 HG2 -0.14 0.00 -0.29 -0.04 2.34 1.87 2p7pB1 GLU 30 HG3 -0.42 0.05 0.10 -0.04 2.34 2.03 2p7pB1 ILE 31 H -0.08 0.54 0.49 -0.55 8.25 8.65 2p7pB1 ILE 31 HA 0.00 0.19 0.94 -0.75 4.18 4.56 2p7pB1 ILE 31 HB 0.02 -0.04 0.09 -0.04 1.89 1.92 2p7pB1 ILE 31 HG12 0.13 0.14 -0.21 -0.04 1.49 1.51 2p7pB1 ILE 31 HG13 0.18 -0.04 -0.28 -0.04 1.21 1.02 2p7pB1 ILE 31 HG23 0.04 0.08 -0.15 -0.04 0.93 0.85 2p7pB1 ILE 31 HD13 -0.04 -0.01 -0.19 -0.04 0.88 0.60 2p7pB1 TYR 32 H -0.06 0.21 0.36 -0.55 8.29 8.25 2p7pB1 TYR 32 HA -0.15 0.16 0.67 -0.75 4.56 4.48 2p7pB1 TYR 32 HB2 -0.08 0.14 -0.21 -0.04 3.06 2.87 2p7pB1 TYR 32 HB3 -0.40 -0.14 0.02 -0.04 2.98 2.42 2p7pB1 TYR 32 HD2 -0.90 0.00 -0.10 -0.04 7.15 6.11 2p7pB1 TYR 32 HE2 -0.26 -0.00 -0.09 -0.04 6.85 6.46 2p7pB1 SER 33 H -1.00 0.34 0.20 -0.55 8.46 7.45 2p7pB1 SER 33 HA -0.36 0.24 0.91 -0.75 4.49 4.52 2p7pB1 SER 33 HB2 -0.22 0.01 -0.15 -0.04 3.95 3.56 2p7pB1 SER 33 HB3 -0.25 -0.01 0.04 -0.04 3.93 3.67 2p7pB1 SER 34 H -0.24 0.64 0.45 -0.55 8.46 8.76 2p7pB1 SER 34 HA -0.21 0.15 0.72 -0.75 4.49 4.39 2p7pB1 SER 34 HB2 -0.04 -0.06 0.14 -0.04 3.95 3.95 2p7pB1 SER 34 HB3 -0.35 0.06 -0.07 -0.04 3.93 3.52 2p7pB1 GLY 35 H -0.02 0.12 0.12 -0.55 8.43 8.10 2p7pB1 GLY 35 HA2 0.03 0.15 0.18 -0.51 4.01 3.86 2p7pB1 GLY 35 HA3 0.01 0.05 0.84 -0.51 4.01 4.40 2p7pB1 ASP 36 H 0.05 0.79 0.04 -0.55 8.40 8.73 2p7pB1 ASP 36 HA 0.04 0.05 0.52 -0.75 4.63 4.49 2p7pB1 ASP 36 HB2 0.06 0.22 -0.16 -0.04 2.71 2.80 2p7pB1 ASP 36 HB3 0.18 0.00 0.01 -0.04 2.70 2.86 2p7pB1 LYS 37 H 0.04 0.21 0.12 -0.55 8.42 8.23 2p7pB1 LYS 37 HA 0.03 0.07 0.40 -0.75 4.32 4.07 2p7pB1 LYS 37 HB2 0.03 0.07 0.07 -0.04 1.87 2.00 2p7pB1 LYS 37 HB3 0.03 0.01 0.14 -0.04 1.79 1.93 2p7pB1 LYS 37 HG2 0.03 -0.08 0.13 -0.04 1.46 1.49 2p7pB1 LYS 37 HG3 0.03 0.06 -0.05 -0.04 1.46 1.46 2p7pB1 LYS 37 HD2 0.02 0.04 0.01 -0.04 1.69 1.72 2p7pB1 LYS 37 HD3 0.02 -0.01 0.04 -0.04 1.68 1.69 2p7pB1 LYS 37 HE2 0.01 -0.01 0.03 -0.04 2.99 2.98 2p7pB1 LYS 37 HE3 0.02 0.03 0.01 -0.04 2.99 3.00 2p7pB1 THR 38 H 0.06 0.09 -0.18 -0.55 8.28 7.69 2p7pB1 THR 38 HA 0.05 0.14 0.45 -0.75 4.39 4.28 2p7pB1 THR 38 HB 0.05 0.06 0.10 -0.04 4.32 4.50 2p7pB1 THR 38 HG23 0.03 -0.00 0.03 -0.04 1.22 1.23 2p7pB1 PHE 39 H 0.17 0.37 -0.52 -0.55 8.34 7.82 2p7pB1 PHE 39 HA 0.00 0.21 0.84 -0.75 4.62 4.92 2p7pB1 PHE 39 HB2 0.00 -0.06 -0.07 -0.04 3.15 2.97 2p7pB1 PHE 39 HB3 0.00 0.01 0.01 -0.04 3.06 3.04 2p7pB1 PHE 39 HD2 0.00 0.01 0.03 -0.04 7.28 7.29 2p7pB1 PHE 39 HE2 0.01 -0.01 0.01 -0.04 7.38 7.35 2p7pB1 PHE 39 HZ 0.01 -0.01 0.01 -0.04 7.32 7.29 2p7pB1 SER 40 H 0.05 0.31 -0.29 -0.55 8.46 7.98 2p7pB1 SER 40 HA -0.01 0.01 0.32 -0.75 4.49 4.05 2p7pB1 SER 40 HB2 -0.15 0.13 -0.13 -0.04 3.95 3.76 2p7pB1 SER 40 HB3 -0.07 -0.05 0.19 -0.04 3.93 3.96 2p7pB1 LEU 41 H 0.03 0.35 -0.19 -0.55 8.37 8.01 2p7pB1 LEU 41 HA -0.02 0.18 0.80 -0.75 4.35 4.56 2p7pB1 LEU 41 HB2 0.08 -0.23 0.07 -0.04 1.64 1.53 2p7pB1 LEU 41 HB3 0.05 0.05 -0.00 -0.04 1.64 1.70 2p7pB1 LEU 41 HG -0.08 0.22 -0.30 -0.04 1.64 1.43 2p7pB1 LEU 41 HD13 0.29 -0.02 -0.06 -0.04 0.93 1.09 2p7pB1 LEU 41 HD23 -0.04 0.03 0.00 -0.04 0.89 0.84 2p7pB1 SER 42 H 0.02 0.18 0.05 -0.55 8.46 8.17 2p7pB1 SER 42 HA 0.03 -0.01 0.39 -0.75 4.49 4.14 2p7pB1 SER 42 HB2 0.04 -0.01 0.06 -0.04 3.95 4.00 2p7pB1 SER 42 HB3 0.05 0.11 0.12 -0.04 3.93 4.18 2p7pB1 LYS 43 H 0.04 0.06 0.27 -0.55 8.42 8.23 2p7pB1 LYS 43 HA 0.02 0.29 0.97 -0.75 4.32 4.84 2p7pB1 LYS 43 HB2 0.04 -0.10 0.18 -0.04 1.87 1.95 2p7pB1 LYS 43 HB3 0.02 0.06 0.13 -0.04 1.79 1.96 2p7pB1 LYS 43 HG2 0.01 0.03 -0.08 -0.04 1.46 1.38 2p7pB1 LYS 43 HG3 0.03 -0.08 0.05 -0.04 1.46 1.42 2p7pB1 LYS 43 HD2 0.01 0.07 -0.02 -0.04 1.69 1.71 2p7pB1 LYS 43 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.58 2p7pB1 LYS 43 HE2 0.03 -0.05 0.05 -0.04 2.99 2.99 2p7pB1 LYS 43 HE3 0.02 0.00 0.02 -0.04 2.99 2.99 2p7pB1 GLU 44 H -0.00 0.65 0.41 -0.55 8.60 9.11 2p7pB1 GLU 44 HA 0.11 0.15 0.73 -0.75 4.29 4.53 2p7pB1 GLU 44 HB2 0.16 0.05 0.17 -0.04 2.09 2.43 2p7pB1 GLU 44 HB3 0.10 -0.03 -0.49 -0.04 1.99 1.53 2p7pB1 GLU 44 HG2 0.09 -0.09 -0.22 -0.04 2.34 2.08 2p7pB1 GLU 44 HG3 0.24 0.05 -0.37 -0.04 2.34 2.22 2p7pB1 LYS 45 H 0.20 0.52 0.41 -0.55 8.42 8.99 2p7pB1 LYS 45 HA -0.13 0.22 0.98 -0.75 4.32 4.63 2p7pB1 LYS 45 HB2 0.11 -0.08 0.07 -0.04 1.87 1.92 2p7pB1 LYS 45 HB3 -0.45 0.09 0.15 -0.04 1.79 1.53 2p7pB1 LYS 45 HG2 -0.13 0.07 0.15 -0.04 1.46 1.51 2p7pB1 LYS 45 HG3 0.02 -0.13 -0.25 -0.04 1.46 1.06 2p7pB1 LYS 45 HD2 0.16 -0.05 -0.07 -0.04 1.69 1.69 2p7pB1 LYS 45 HD3 -0.16 0.04 -0.01 -0.04 1.68 1.51 2p7pB1 LYS 45 HE2 -0.06 0.04 -0.03 -0.04 2.99 2.90 2p7pB1 LYS 45 HE3 0.02 -0.07 -0.08 -0.04 2.99 2.82 2p7pB1 PHE 46 H -0.00 0.45 0.33 -0.55 8.34 8.56 2p7pB1 PHE 46 HA 0.30 0.24 1.01 -0.75 4.62 5.41 2p7pB1 PHE 46 HB2 0.19 -0.10 0.07 -0.04 3.15 3.27 2p7pB1 PHE 46 HB3 0.40 0.09 -0.05 -0.04 3.06 3.46 2p7pB1 PHE 46 HD2 0.06 0.11 -0.33 -0.04 7.28 7.08 2p7pB1 PHE 46 HE2 -0.07 0.01 -0.16 -0.04 7.38 7.12 2p7pB1 PHE 46 HZ 0.07 0.01 -0.13 -0.04 7.32 7.23 2p7pB1 PHE 47 H 0.55 0.87 0.39 -0.55 8.34 9.60 2p7pB1 PHE 47 HA 0.17 0.21 0.89 -0.75 4.62 5.14 2p7pB1 PHE 47 HB2 0.13 0.03 -0.06 -0.04 3.15 3.21 2p7pB1 PHE 47 HB3 0.10 -0.06 -0.13 -0.04 3.06 2.93 2p7pB1 PHE 47 HD2 0.14 0.06 -0.30 -0.04 7.28 7.13 2p7pB1 PHE 47 HE2 0.12 0.00 -0.12 -0.04 7.38 7.34 2p7pB1 PHE 47 HZ 0.11 -0.04 -0.07 -0.04 7.32 7.29 2p7pB1 LEU 48 H 0.26 0.30 0.20 -0.55 8.37 8.58 2p7pB1 LEU 48 HA 0.19 0.39 0.90 -0.75 4.35 5.08 2p7pB1 LEU 48 HB2 0.11 0.08 0.17 -0.04 1.64 1.95 2p7pB1 LEU 48 HB3 0.09 -0.09 -0.06 -0.04 1.64 1.54 2p7pB1 LEU 48 HG 0.07 -0.01 -0.21 -0.04 1.64 1.45 2p7pB1 LEU 48 HD13 0.02 -0.00 -0.06 -0.04 0.93 0.85 2p7pB1 LEU 48 HD23 0.08 0.03 -0.21 -0.04 0.89 0.75 2p7pB1 ILE 49 H 0.12 0.55 0.13 -0.55 8.25 8.51 2p7pB1 ILE 49 HA 0.03 0.24 0.81 -0.75 4.18 4.51 2p7pB1 ILE 49 HB -0.03 -0.01 0.06 -0.04 1.89 1.87 2p7pB1 ILE 49 HG12 -0.08 0.12 -0.11 -0.04 1.49 1.38 2p7pB1 ILE 49 HG13 0.03 -0.14 -0.60 -0.04 1.21 0.45 2p7pB1 ILE 49 HG23 -0.35 0.05 -0.11 -0.04 0.93 0.48 2p7pB1 ILE 49 HD13 -0.41 -0.01 -0.11 -0.04 0.88 0.31 2p7pB1 ALA 50 H 0.04 0.26 0.08 -0.55 8.40 8.24 2p7pB1 ALA 50 HA 0.06 0.05 0.35 -0.75 4.34 4.05 2p7pB1 ALA 50 HB3 0.10 0.05 0.06 -0.04 1.41 1.57 2p7pB1 GLY 51 H 0.07 0.05 -0.26 -0.55 8.43 7.74 2p7pB1 GLY 51 HA2 0.06 -0.01 0.25 -0.51 4.01 3.80 2p7pB1 GLY 51 HA3 0.06 0.10 0.40 -0.51 4.01 4.06 2p7pB1 LEU 52 H 0.12 0.63 -0.40 -0.55 8.37 8.17 2p7pB1 LEU 52 HA 0.14 0.20 0.92 -0.75 4.35 4.86 2p7pB1 LEU 52 HB2 0.18 0.00 0.05 -0.04 1.64 1.83 2p7pB1 LEU 52 HB3 0.13 -0.03 -0.09 -0.04 1.64 1.61 2p7pB1 LEU 52 HG 0.13 0.20 -0.03 -0.04 1.64 1.90 2p7pB1 LEU 52 HD13 0.11 -0.03 -0.03 -0.04 0.93 0.94 2p7pB1 LEU 52 HD23 0.06 0.00 -0.10 -0.04 0.89 0.82 2p7pB1 TRP 53 H 0.30 0.25 0.15 -0.55 7.97 8.13 2p7pB1 TRP 53 HA 0.04 0.20 0.70 -0.75 4.62 4.81 2p7pB1 TRP 53 HB2 -0.01 0.02 0.13 -0.04 3.23 3.33 2p7pB1 TRP 53 HB3 0.02 0.19 0.37 -0.04 3.23 3.76 2p7pB1 TRP 53 HD1 -0.06 0.13 -0.11 -0.04 7.22 7.13 2p7pB1 TRP 53 HE1 -1.49 -0.06 -0.15 -0.04 10.20 8.46 2p7pB1 TRP 53 HE3 -0.03 0.23 -0.00 -0.04 7.59 7.75 2p7pB1 TRP 53 HZ2 -1.24 -0.02 -0.11 -0.04 7.44 6.03 2p7pB1 TRP 53 HZ3 -0.08 -0.01 -0.06 -0.04 7.13 6.94 2p7pB1 TRP 53 HH2 -0.32 -0.01 -0.07 -0.04 7.19 6.75 2p7pB1 ILE 54 H 0.38 0.73 0.35 -0.55 8.25 9.15 2p7pB1 ILE 54 HA 0.02 0.16 1.05 -0.75 4.18 4.66 2p7pB1 ILE 54 HB 0.23 -0.10 0.04 -0.04 1.89 2.01 2p7pB1 ILE 54 HG12 0.17 0.17 -0.24 -0.04 1.49 1.56 2p7pB1 ILE 54 HG13 0.09 -0.03 -0.13 -0.04 1.21 1.10 2p7pB1 ILE 54 HG23 0.10 0.00 -0.16 -0.04 0.93 0.83 2p7pB1 ILE 54 HD13 0.12 0.03 -0.33 -0.04 0.88 0.65 2p7pB1 CYS 55 H -0.08 0.70 0.36 -0.55 8.50 8.93 2p7pB1 CYS 55 HA 0.36 0.26 1.11 -0.75 4.58 5.55 2p7pB1 CYS 55 HB2 -0.12 -0.08 0.02 -0.04 2.97 2.75 2p7pB1 CYS 55 HB3 0.14 0.03 -0.04 -0.04 2.97 3.07 2p7pB1 ILE 56 H 0.37 0.71 0.39 -0.55 8.25 9.16 2p7pB1 ILE 56 HA 0.19 0.24 1.07 -0.75 4.18 4.92 2p7pB1 ILE 56 HB 0.39 -0.08 0.11 -0.04 1.89 2.27 2p7pB1 ILE 56 HG12 0.38 -0.00 -0.45 -0.04 1.49 1.37 2p7pB1 ILE 56 HG13 0.29 -0.03 -0.17 -0.04 1.21 1.25 2p7pB1 ILE 56 HG23 0.22 -0.01 -0.20 -0.04 0.93 0.89 2p7pB1 ILE 56 HD13 0.15 0.01 -0.14 -0.04 0.88 0.87 2p7pB1 MET 57 H 0.14 0.76 0.35 -0.55 8.47 9.18 2p7pB1 MET 57 HA 0.13 0.22 1.08 -0.75 4.52 5.19 2p7pB1 MET 57 HB2 0.12 -0.04 -0.15 -0.04 2.15 2.03 2p7pB1 MET 57 HB3 0.09 -0.02 -0.03 -0.04 2.03 2.04 2p7pB1 MET 57 HG2 0.08 0.11 -0.16 -0.04 2.63 2.62 2p7pB1 MET 57 HG3 0.09 0.06 -0.01 -0.04 2.56 2.65 2p7pB1 MET 57 HE3 0.10 -0.00 -0.12 -0.04 2.10 2.04 2p7pB1 GLU 58 H 0.09 0.51 0.29 -0.55 8.60 8.94 2p7pB1 GLU 58 HA 0.09 0.28 0.69 -0.75 4.29 4.61 2p7pB1 GLU 58 HB2 0.07 -0.07 0.15 -0.04 2.09 2.20 2p7pB1 GLU 58 HB3 0.06 -0.10 0.23 -0.04 1.99 2.14 2p7pB1 GLU 58 HG2 0.05 0.05 0.03 -0.04 2.34 2.42 2p7pB1 GLU 58 HG3 0.06 0.09 -0.01 -0.04 2.34 2.45 2p7pB1 GLY 59 H 0.07 0.80 0.25 -0.55 8.43 9.00 2p7pB1 GLY 59 HA2 0.04 0.04 0.37 -0.51 4.01 3.95 2p7pB1 GLY 59 HA3 0.05 0.03 0.34 -0.51 4.01 3.91 2p7pB1 ASP 60 H 0.03 0.14 0.07 -0.55 8.40 8.09 2p7pB1 ASP 60 HA 0.02 0.08 0.62 -0.75 4.63 4.59 2p7pB1 ASP 60 HB2 0.02 -0.02 0.07 -0.04 2.71 2.74 2p7pB1 ASP 60 HB3 0.01 0.13 -0.00 -0.04 2.70 2.80 2p7pB1 SER 61 H 0.01 0.09 0.14 -0.55 8.46 8.14 2p7pB1 SER 61 HA -0.03 0.11 0.51 -0.75 4.49 4.33 2p7pB1 SER 61 HB2 -0.02 0.06 0.02 -0.04 3.95 3.97 2p7pB1 SER 61 HB3 -0.05 0.04 0.20 -0.04 3.93 4.08 2p7pB1 LEU 62 H -0.14 0.28 0.24 -0.55 8.37 8.20 2p7pB1 LEU 62 HA -0.02 -0.04 0.43 -0.75 4.35 3.97 2p7pB1 LEU 62 HB2 -0.09 0.10 0.23 -0.04 1.64 1.84 2p7pB1 LEU 62 HB3 -0.02 0.00 0.17 -0.04 1.64 1.75 2p7pB1 LEU 62 HG -0.18 -0.00 0.14 -0.04 1.64 1.55 2p7pB1 LEU 62 HD13 0.08 0.04 0.03 -0.04 0.93 1.05 2p7pB1 LEU 62 HD23 0.06 -0.02 0.07 -0.04 0.89 0.96 2p7pB1 GLN 63 H -0.01 0.07 0.21 -0.55 8.47 8.20 2p7pB1 GLN 63 HA -0.02 0.12 0.45 -0.75 4.36 4.16 2p7pB1 GLN 63 HB2 -0.01 -0.04 0.10 -0.04 2.15 2.16 2p7pB1 GLN 63 HB3 -0.01 -0.01 0.12 -0.04 2.02 2.08 2p7pB1 GLN 63 HG2 -0.01 0.02 0.04 -0.04 2.40 2.41 2p7pB1 GLN 63 HG3 -0.00 0.03 0.08 -0.04 2.39 2.45 2p7pB1 GLN 63 HE21 -0.00 -0.01 0.01 -0.04 6.97 6.93 2p7pB1 GLN 63 HE22 0.00 0.01 0.01 -0.04 7.69 7.67 2p7pB1 GLU 64 H -0.02 0.13 -0.25 -0.55 8.60 7.91 2p7pB1 GLU 64 HA -0.04 0.16 0.62 -0.75 4.29 4.28 2p7pB1 GLU 64 HB2 -0.01 -0.07 -0.10 -0.04 2.09 1.87 2p7pB1 GLU 64 HB3 -0.01 0.03 0.00 -0.04 1.99 1.97 2p7pB1 GLU 64 HG2 -0.01 -0.06 -0.53 -0.04 2.34 1.70 2p7pB1 GLU 64 HG3 -0.01 -0.03 -0.08 -0.04 2.34 2.18 2p7pB1 ARG 65 H -0.04 0.17 0.12 -0.55 8.46 8.15 2p7pB1 ARG 65 HA 0.02 0.22 0.98 -0.75 4.34 4.82 2p7pB1 ARG 65 HB2 -0.11 -0.02 0.14 -0.04 1.90 1.87 2p7pB1 ARG 65 HB3 -0.06 0.07 -0.02 -0.04 1.80 1.76 2p7pB1 ARG 65 HG2 -0.31 0.03 -0.03 -0.04 1.67 1.32 2p7pB1 ARG 65 HG3 -0.21 -0.04 -0.13 -0.04 1.67 1.26 2p7pB1 ARG 65 HD2 -0.41 0.01 -0.03 -0.04 3.22 2.76 2p7pB1 ARG 65 HD3 -1.44 0.04 -0.05 -0.04 3.22 1.72 2p7pB1 THR 66 H 0.11 0.24 0.25 -0.55 8.28 8.32 2p7pB1 THR 66 HA 0.09 0.23 0.91 -0.75 4.39 4.86 2p7pB1 THR 66 HB 0.06 -0.05 0.16 -0.04 4.32 4.45 2p7pB1 THR 66 HG23 0.03 0.04 -0.16 -0.04 1.22 1.09 2p7pB1 TYR 67 H 0.18 0.13 0.12 -0.55 8.29 8.18 2p7pB1 TYR 67 HA 0.05 0.22 0.62 -0.75 4.56 4.70 2p7pB1 TYR 67 HB2 0.01 0.00 0.05 -0.04 3.06 3.08 2p7pB1 TYR 67 HB3 0.03 -0.02 0.05 -0.04 2.98 2.99 2p7pB1 TYR 67 HD2 -0.04 0.00 -0.02 -0.04 7.15 7.05 2p7pB1 TYR 67 HE2 -0.31 0.00 -0.04 -0.04 6.85 6.47 2p7pB1 ASN 68 H 0.05 -0.06 -0.36 -0.55 8.53 7.61 2p7pB1 ASN 68 HA -0.15 0.06 0.50 -0.75 4.76 4.42 2p7pB1 ASN 68 HB2 -0.02 -0.03 0.07 -0.04 2.88 2.86 2p7pB1 ASN 68 HB3 -0.09 0.04 0.01 -0.04 2.79 2.70 2p7pB1 ASN 68 HD21 0.00 0.03 0.02 -0.04 7.03 7.03 2p7pB1 ASN 68 HD22 0.01 -0.04 0.04 -0.04 7.74 7.71 2p7pB1 HIS 69 H -0.45 0.20 0.21 -0.55 8.41 7.82 2p7pB1 HIS 69 HA -0.27 0.11 0.56 -0.75 4.63 4.27 2p7pB1 HIS 69 HB2 -0.24 0.09 -0.05 -0.04 3.26 3.02 2p7pB1 HIS 69 HB3 -0.27 0.08 -0.32 -0.04 3.20 2.64 2p7pB1 HIS 69 HD2 -0.14 -0.05 -0.47 -0.04 6.97 6.27 2p7pB1 HIS 69 HE1 -0.91 -0.03 -0.04 -0.04 7.75 6.72 2p7pB1 ILE 70 H -0.23 0.43 0.28 -0.55 8.25 8.18 2p7pB1 ILE 70 HA -0.23 0.13 0.85 -0.75 4.18 4.17 2p7pB1 ILE 70 HB -0.18 -0.02 0.08 -0.04 1.89 1.73 2p7pB1 ILE 70 HG12 -0.22 0.05 -0.08 -0.04 1.49 1.20 2p7pB1 ILE 70 HG13 -0.28 -0.05 -0.21 -0.04 1.21 0.62 2p7pB1 ILE 70 HG23 -0.41 0.00 -0.12 -0.04 0.93 0.36 2p7pB1 ILE 70 HD13 -0.18 -0.01 -0.09 -0.04 0.88 0.57 2p7pB1 ALA 71 H -0.23 0.21 0.14 -0.55 8.40 7.97 2p7pB1 ALA 71 HA 0.02 0.27 1.13 -0.75 4.34 5.00 2p7pB1 ALA 71 HB3 -0.02 0.00 -0.11 -0.04 1.41 1.25 2p7pB1 PHE 72 H 0.26 0.59 0.35 -0.55 8.34 8.99 2p7pB1 PHE 72 HA 0.03 0.15 0.90 -0.75 4.62 4.94 2p7pB1 PHE 72 HB2 0.13 0.02 0.09 -0.04 3.15 3.35 2p7pB1 PHE 72 HB3 0.05 0.04 0.06 -0.04 3.06 3.17 2p7pB1 PHE 72 HD2 0.09 0.05 -0.02 -0.04 7.28 7.35 2p7pB1 PHE 72 HE2 -0.07 0.01 -0.10 -0.04 7.38 7.18 2p7pB1 PHE 72 HZ -0.17 -0.03 -0.11 -0.04 7.32 6.96 2p7pB1 GLN 73 H 0.17 0.14 0.18 -0.55 8.47 8.41 2p7pB1 GLN 73 HA 0.08 0.35 0.96 -0.75 4.36 4.99 2p7pB1 GLN 73 HB2 0.07 -0.02 0.08 -0.04 2.15 2.24 2p7pB1 GLN 73 HB3 0.07 -0.04 0.14 -0.04 2.02 2.15 2p7pB1 GLN 73 HG2 0.03 -0.04 -0.19 -0.04 2.40 2.16 2p7pB1 GLN 73 HG3 0.05 0.18 0.07 -0.04 2.39 2.65 2p7pB1 GLN 73 HE21 0.03 -0.04 -0.04 -0.04 6.97 6.87 2p7pB1 GLN 73 HE22 0.03 -0.01 -0.11 -0.04 7.69 7.55 2p7pB1 ILE 74 H -0.01 0.76 0.34 -0.55 8.25 8.79 2p7pB1 ILE 74 HA -0.00 0.14 0.76 -0.75 4.18 4.32 2p7pB1 ILE 74 HB -0.03 -0.06 0.02 -0.04 1.89 1.78 2p7pB1 ILE 74 HG12 -0.06 0.05 -0.43 -0.04 1.49 1.01 2p7pB1 ILE 74 HG13 -0.03 0.01 -0.57 -0.04 1.21 0.58 2p7pB1 ILE 74 HG23 -0.35 0.02 -0.28 -0.04 0.93 0.28 2p7pB1 ILE 74 HD13 -0.04 -0.01 -0.28 -0.04 0.88 0.51 2p7pB1 GLN 75 H 0.04 0.14 0.13 -0.55 8.47 8.23 2p7pB1 GLN 75 HA -0.00 0.13 0.60 -0.75 4.36 4.33 2p7pB1 GLN 75 HB2 0.03 -0.03 0.09 -0.04 2.15 2.21 2p7pB1 GLN 75 HB3 0.01 -0.04 0.13 -0.04 2.02 2.09 2p7pB1 GLN 75 HG2 0.04 0.03 0.07 -0.04 2.40 2.50 2p7pB1 GLN 75 HG3 0.02 0.06 0.04 -0.04 2.39 2.47 2p7pB1 GLN 75 HE21 0.02 0.03 -0.07 -0.04 6.97 6.91 2p7pB1 GLN 75 HE22 0.03 0.04 -0.06 -0.04 7.69 7.65 2p7pB1 SER 76 H -0.01 0.21 0.20 -0.55 8.46 8.31 2p7pB1 SER 76 HA -0.02 0.14 0.46 -0.75 4.49 4.32 2p7pB1 SER 76 HB2 -0.01 0.05 0.12 -0.04 3.95 4.06 2p7pB1 SER 76 HB3 -0.04 0.08 0.12 -0.04 3.93 4.05 2p7pB1 GLU 77 H 0.01 0.03 -0.34 -0.55 8.60 7.75 2p7pB1 GLU 77 HA 0.00 0.16 0.49 -0.75 4.29 4.19 2p7pB1 GLU 77 HB2 0.01 0.01 -0.03 -0.04 2.09 2.04 2p7pB1 GLU 77 HB3 0.00 0.06 0.11 -0.04 1.99 2.12 2p7pB1 GLU 77 HG2 0.00 0.07 0.02 -0.04 2.34 2.40 2p7pB1 GLU 77 HG3 0.00 0.04 -0.01 -0.04 2.34 2.33 2p7pB1 GLU 78 H 0.04 0.41 -0.48 -0.55 8.60 8.03 2p7pB1 GLU 78 HA 0.01 0.20 0.89 -0.75 4.29 4.64 2p7pB1 GLU 78 HB2 0.27 0.07 0.00 -0.04 2.09 2.39 2p7pB1 GLU 78 HB3 0.05 0.03 0.11 -0.04 1.99 2.14 2p7pB1 GLU 78 HG2 0.04 0.06 -0.18 -0.04 2.34 2.21 2p7pB1 GLU 78 HG3 0.06 -0.10 -0.05 -0.04 2.34 2.21 2p7pB1 VAL 79 H 0.03 0.32 -0.26 -0.55 8.24 7.78 2p7pB1 VAL 79 HA 0.08 0.10 0.30 -0.75 4.13 3.85 2p7pB1 VAL 79 HB 0.02 0.01 0.10 -0.04 2.12 2.21 2p7pB1 VAL 79 HG13 0.03 0.01 -0.21 -0.04 0.97 0.75 2p7pB1 VAL 79 HG23 0.00 0.01 0.02 -0.04 0.95 0.94 2p7pB1 ASP 80 H 0.01 0.18 -0.12 -0.55 8.40 7.92 2p7pB1 ASP 80 HA 0.00 0.08 0.34 -0.75 4.63 4.30 2p7pB1 ASP 80 HB2 -0.01 0.01 0.01 -0.04 2.71 2.68 2p7pB1 ASP 80 HB3 -0.01 0.05 -0.00 -0.04 2.70 2.69 2p7pB1 GLU 81 H -0.03 0.05 -0.47 -0.55 8.60 7.61 2p7pB1 GLU 81 HA -0.10 0.05 0.37 -0.75 4.29 3.85 2p7pB1 GLU 81 HB2 -0.10 -0.01 0.10 -0.04 2.09 2.03 2p7pB1 GLU 81 HB3 -0.15 0.16 0.18 -0.04 1.99 2.13 2p7pB1 GLU 81 HG2 -0.39 0.01 -0.24 -0.04 2.34 1.68 2p7pB1 GLU 81 HG3 -0.19 -0.01 0.01 -0.04 2.34 2.11 2p7pB1 TYR 82 H 0.02 0.70 0.04 -0.55 8.29 8.50 2p7pB1 TYR 82 HA -0.13 0.05 0.44 -0.75 4.56 4.16 2p7pB1 TYR 82 HB2 -0.07 0.08 0.08 -0.04 3.06 3.12 2p7pB1 TYR 82 HB3 -0.13 -0.03 -0.04 -0.04 2.98 2.75 2p7pB1 TYR 82 HD2 -0.15 0.02 -0.01 -0.04 7.15 6.97 2p7pB1 TYR 82 HE2 -0.12 0.12 0.04 -0.04 6.85 6.85 2p7pB1 THR 83 H 0.02 0.54 -0.36 -0.55 8.28 7.93 2p7pB1 THR 83 HA -0.01 0.01 0.39 -0.75 4.39 4.03 2p7pB1 THR 83 HB -0.00 0.11 0.14 -0.04 4.32 4.52 2p7pB1 THR 83 HG23 0.01 -0.02 -0.09 -0.04 1.22 1.08 2p7pB1 GLU 84 H -0.05 0.54 -0.10 -0.55 8.60 8.45 2p7pB1 GLU 84 HA -0.04 0.03 0.51 -0.75 4.29 4.05 2p7pB1 GLU 84 HB2 -0.04 0.03 0.13 -0.04 2.09 2.17 2p7pB1 GLU 84 HB3 -0.07 0.09 0.12 -0.04 1.99 2.10 2p7pB1 GLU 84 HG2 -0.04 -0.02 -0.01 -0.04 2.34 2.23 2p7pB1 GLU 84 HG3 -0.04 -0.00 -0.08 -0.04 2.34 2.17 2p7pB1 ARG 85 H -0.11 0.49 -0.08 -0.55 8.46 8.21 2p7pB1 ARG 85 HA -0.10 0.03 0.38 -0.75 4.34 3.89 2p7pB1 ARG 85 HB2 -0.17 0.05 0.12 -0.04 1.90 1.86 2p7pB1 ARG 85 HB3 -0.17 0.02 -0.00 -0.04 1.80 1.61 2p7pB1 ARG 85 HG2 -0.17 -0.04 0.03 -0.04 1.67 1.44 2p7pB1 ARG 85 HG3 -0.21 0.21 0.06 -0.04 1.67 1.68 2p7pB1 ARG 85 HD2 -0.37 -0.07 -0.05 -0.04 3.22 2.69 2p7pB1 ARG 85 HD3 -0.69 -0.06 -0.10 -0.04 3.22 2.33 2p7pB1 ILE 86 H -0.14 0.40 -0.41 -0.55 8.25 7.56 2p7pB1 ILE 86 HA -0.23 0.04 0.47 -0.75 4.18 3.71 2p7pB1 ILE 86 HB -0.20 0.12 0.09 -0.04 1.89 1.86 2p7pB1 ILE 86 HG12 -0.78 -0.08 -0.08 -0.04 1.49 0.52 2p7pB1 ILE 86 HG13 -0.31 0.11 0.01 -0.04 1.21 0.98 2p7pB1 ILE 86 HG23 -0.38 -0.02 -0.22 -0.04 0.93 0.28 2p7pB1 ILE 86 HD13 -0.69 -0.03 -0.16 -0.04 0.88 -0.04 2p7pB1 LYS 87 H -0.06 0.47 -0.08 -0.55 8.42 8.18 2p7pB1 LYS 87 HA -0.00 0.05 0.39 -0.75 4.32 4.01 2p7pB1 LYS 87 HB2 -0.01 0.05 0.16 -0.04 1.87 2.03 2p7pB1 LYS 87 HB3 -0.02 0.10 0.16 -0.04 1.79 1.98 2p7pB1 LYS 87 HG2 0.00 -0.00 -0.06 -0.04 1.46 1.35 2p7pB1 LYS 87 HG3 0.01 -0.02 0.09 -0.04 1.46 1.50 2p7pB1 LYS 87 HD2 0.01 -0.01 0.01 -0.04 1.69 1.65 2p7pB1 LYS 87 HD3 -0.00 -0.00 -0.00 -0.04 1.68 1.63 2p7pB1 LYS 87 HE2 0.01 -0.00 -0.00 -0.04 2.99 2.95 2p7pB1 LYS 87 HE3 0.01 -0.01 0.01 -0.04 2.99 2.97 2p7pB1 ALA 88 H -0.04 0.27 -0.80 -0.55 8.40 7.29 2p7pB1 ALA 88 HA -0.00 0.06 0.52 -0.75 4.34 4.17 2p7pB1 ALA 88 HB3 -0.03 0.05 0.06 -0.04 1.41 1.45 2p7pB1 LEU 89 H -0.00 0.58 -0.26 -0.55 8.37 8.15 2p7pB1 LEU 89 HA 0.08 0.15 0.77 -0.75 4.35 4.59 2p7pB1 LEU 89 HB2 0.06 0.11 0.14 -0.04 1.64 1.91 2p7pB1 LEU 89 HB3 0.20 -0.11 0.17 -0.04 1.64 1.85 2p7pB1 LEU 89 HG -0.04 0.22 0.04 -0.04 1.64 1.81 2p7pB1 LEU 89 HD13 0.09 -0.04 0.03 -0.04 0.93 0.97 2p7pB1 LEU 89 HD23 0.06 -0.00 -0.06 -0.04 0.89 0.85 2p7pB1 GLY 90 H 0.05 0.32 -0.39 -0.55 8.43 7.86 2p7pB1 GLY 90 HA2 0.06 0.05 0.30 -0.51 4.01 3.91 2p7pB1 GLY 90 HA3 0.10 0.04 0.45 -0.51 4.01 4.10 2p7pB1 VAL 91 H 0.11 0.02 -0.82 -0.55 8.24 7.00 2p7pB1 VAL 91 HA 0.10 -0.03 0.27 -0.75 4.13 3.72 2p7pB1 VAL 91 HB 0.12 0.15 0.01 -0.04 2.12 2.36 2p7pB1 VAL 91 HG13 -0.22 -0.02 -0.02 -0.04 0.97 0.67 2p7pB1 VAL 91 HG23 0.07 -0.02 -0.14 -0.04 0.95 0.82 2p7pB1 GLU 92 H 0.14 0.06 0.14 -0.55 8.60 8.39 2p7pB1 GLU 92 HA 0.12 0.15 0.72 -0.75 4.29 4.52 2p7pB1 GLU 92 HB2 0.09 0.03 0.11 -0.04 2.09 2.27 2p7pB1 GLU 92 HB3 0.14 -0.10 0.17 -0.04 1.99 2.16 2p7pB1 GLU 92 HG2 0.18 -0.01 -0.28 -0.04 2.34 2.19 2p7pB1 GLU 92 HG3 0.11 0.09 0.03 -0.04 2.34 2.52 2p7pB1 MET 93 H 0.13 0.17 0.22 -0.55 8.47 8.44 2p7pB1 MET 93 HA 0.26 0.13 0.88 -0.75 4.52 5.04 2p7pB1 MET 93 HB2 0.11 -0.03 0.11 -0.04 2.15 2.29 2p7pB1 MET 93 HB3 0.15 -0.01 0.06 -0.04 2.03 2.18 2p7pB1 MET 93 HG2 0.20 0.07 -0.05 -0.04 2.63 2.81 2p7pB1 MET 93 HG3 0.10 0.03 -0.18 -0.04 2.56 2.47 2p7pB1 MET 93 HE3 0.08 -0.01 -0.01 -0.04 2.10 2.12 2p7pB1 LYS 94 H 0.20 0.41 0.06 -0.55 8.42 8.54 2p7pB1 LYS 94 HA 0.13 0.20 0.86 -0.75 4.32 4.76 2p7pB1 PRO 95 HA 0.09 0.09 0.24 -0.51 4.44 4.35 2p7pB1 PRO 95 HB2 0.05 0.03 0.05 -0.04 2.28 2.37 2p7pB1 PRO 95 HB3 0.05 0.02 0.05 -0.04 2.02 2.11 2p7pB1 PRO 95 HG2 0.06 0.05 0.00 -0.04 2.03 2.10 2p7pB1 PRO 95 HG3 0.08 0.01 -0.05 -0.04 2.03 2.02 2p7pB1 PRO 95 HD2 0.08 0.12 0.05 -0.04 3.68 3.89 2p7pB1 PRO 95 HD3 0.11 0.14 -0.99 -0.04 3.65 2.87 2p7pB1 GLU 103 HA 0.04 0.03 0.11 -0.75 4.29 3.71 2p7pB1 GLY 104 H 0.07 0.18 0.08 -0.55 8.43 8.21 2p7pB1 GLY 104 HA2 -0.03 0.04 0.85 -0.51 4.01 4.36 2p7pB1 GLY 104 HA3 -0.03 0.12 0.37 -0.51 4.01 3.96 2p7pB1 ARG 105 H -0.03 0.08 0.17 -0.55 8.46 8.13 2p7pB1 ARG 105 HA 0.05 0.08 0.47 -0.75 4.34 4.18 2p7pB1 SER 106 H 0.08 0.21 0.16 -0.55 8.46 8.37 2p7pB1 SER 106 HA -0.00 0.26 1.01 -0.75 4.49 5.01 2p7pB1 SER 106 HB2 0.12 -0.02 -0.04 -0.04 3.95 3.98 2p7pB1 SER 106 HB3 -0.28 -0.01 -0.10 -0.04 3.93 3.50 2p7pB1 ILE 107 H -0.11 0.57 0.29 -0.55 8.25 8.46 2p7pB1 ILE 107 HA 0.06 0.18 0.99 -0.75 4.18 4.65 2p7pB1 ILE 107 HB 0.09 -0.08 0.10 -0.04 1.89 1.96 2p7pB1 ILE 107 HG12 0.04 0.04 -0.18 -0.04 1.49 1.35 2p7pB1 ILE 107 HG13 0.02 -0.00 -0.19 -0.04 1.21 0.99 2p7pB1 ILE 107 HG23 0.12 0.02 -0.14 -0.04 0.93 0.89 2p7pB1 ILE 107 HD13 0.05 -0.01 -0.12 -0.04 0.88 0.76 2p7pB1 TYR 108 H 0.23 0.20 0.14 -0.55 8.29 8.31 2p7pB1 TYR 108 HA -0.03 0.35 1.13 -0.75 4.56 5.26 2p7pB1 TYR 108 HB2 0.03 0.02 0.13 -0.04 3.06 3.20 2p7pB1 TYR 108 HB3 -0.10 0.03 0.02 -0.04 2.98 2.89 2p7pB1 TYR 108 HD2 -0.16 0.06 -0.11 -0.04 7.15 6.90 2p7pB1 TYR 108 HE2 -0.39 0.01 -0.14 -0.04 6.85 6.28 2p7pB1 PHE 109 H -0.24 0.71 0.34 -0.55 8.34 8.60 2p7pB1 PHE 109 HA 0.06 0.13 0.64 -0.75 4.62 4.69 2p7pB1 PHE 109 HB2 0.11 0.07 -0.10 -0.04 3.15 3.19 2p7pB1 PHE 109 HB3 0.08 0.05 -0.29 -0.04 3.06 2.85 2p7pB1 PHE 109 HD2 0.13 0.09 -0.44 -0.04 7.28 7.02 2p7pB1 PHE 109 HE2 0.26 -0.04 -0.25 -0.04 7.38 7.31 2p7pB1 PHE 109 HZ -0.18 -0.02 -0.19 -0.04 7.32 6.89 2p7pB1 TYR 110 H 0.38 0.46 0.22 -0.55 8.29 8.80 2p7pB1 TYR 110 HA 0.10 0.29 0.96 -0.75 4.56 5.15 2p7pB1 TYR 110 HB2 0.06 0.04 0.12 -0.04 3.06 3.24 2p7pB1 TYR 110 HB3 0.02 -0.17 0.10 -0.04 2.98 2.89 2p7pB1 TYR 110 HD2 0.05 0.04 -0.28 -0.04 7.15 6.92 2p7pB1 TYR 110 HE2 0.04 0.05 -0.11 -0.04 6.85 6.79 2p7pB1 ASP 111 H 0.20 0.06 0.22 -0.55 8.40 8.34 2p7pB1 ASP 111 HA -0.85 0.26 0.76 -0.75 4.63 4.05 2p7pB1 ASP 111 HB2 -0.62 -0.06 0.19 -0.04 2.71 2.18 2p7pB1 ASP 111 HB3 0.01 0.15 0.07 -0.04 2.70 2.88 2p7pB1 PHE 112 H -0.46 0.16 0.12 -0.55 8.34 7.60 2p7pB1 PHE 112 HA -0.03 0.26 0.62 -0.75 4.62 4.71 2p7pB1 PHE 112 HB2 -0.04 -0.09 0.09 -0.04 3.15 3.08 2p7pB1 PHE 112 HB3 -0.02 0.06 0.20 -0.04 3.06 3.25 2p7pB1 PHE 112 HD2 -0.04 -0.02 -0.06 -0.04 7.28 7.12 2p7pB1 PHE 112 HE2 0.05 0.12 -0.05 -0.04 7.38 7.45 2p7pB1 PHE 112 HZ 0.09 0.10 0.02 -0.04 7.32 7.48 2p7pB1 ASP 113 H -0.02 -0.05 -0.49 -0.55 8.40 7.29 2p7pB1 ASP 113 HA -0.03 0.26 0.82 -0.75 4.63 4.93 2p7pB1 ASP 113 HB2 -0.13 0.00 0.04 -0.04 2.71 2.58 2p7pB1 ASP 113 HB3 -0.15 0.04 0.27 -0.04 2.70 2.81 2p7pB1 ASN 114 H -0.02 0.17 -0.06 -0.55 8.53 8.07 2p7pB1 ASN 114 HA 0.01 0.06 0.25 -0.75 4.76 4.33 2p7pB1 ASN 114 HB2 -0.11 0.28 0.09 -0.04 2.88 3.10 2p7pB1 ASN 114 HB3 -0.06 0.01 0.09 -0.04 2.79 2.80 2p7pB1 ASN 114 HD21 -0.06 -0.05 -0.20 -0.04 7.03 6.68 2p7pB1 ASN 114 HD22 -0.06 0.64 -0.19 -0.04 7.74 8.09 2p7pB1 HIS 115 H 0.07 -0.14 -0.06 -0.55 8.41 7.74 2p7pB1 HIS 115 HA -0.05 0.22 0.78 -0.75 4.63 4.83 2p7pB1 HIS 115 HB2 0.13 -0.16 0.12 -0.04 3.26 3.31 2p7pB1 HIS 115 HB3 -0.45 0.11 -0.05 -0.04 3.20 2.76 2p7pB1 HIS 115 HD2 0.16 -0.10 -0.06 -0.04 6.97 6.92 2p7pB1 HIS 115 HE1 0.01 -0.01 0.07 -0.04 7.75 7.78 2p7pB1 LEU 116 H -0.02 0.28 0.16 -0.55 8.37 8.25 2p7pB1 LEU 116 HA -0.53 0.07 0.62 -0.75 4.35 3.75 2p7pB1 LEU 116 HB2 -0.24 -0.02 0.06 -0.04 1.64 1.40 2p7pB1 LEU 116 HB3 -0.11 0.24 0.20 -0.04 1.64 1.93 2p7pB1 LEU 116 HG -0.26 -0.01 -0.39 -0.04 1.64 0.94 2p7pB1 LEU 116 HD13 -0.56 -0.00 -0.08 -0.04 0.93 0.25 2p7pB1 LEU 116 HD23 -0.18 0.01 -0.15 -0.04 0.89 0.52 2p7pB1 PHE 117 H -0.32 0.80 0.49 -0.55 8.34 8.75 2p7pB1 PHE 117 HA -0.12 0.19 1.05 -0.75 4.62 4.98 2p7pB1 PHE 117 HB2 -1.01 0.06 0.03 -0.04 3.15 2.19 2p7pB1 PHE 117 HB3 -0.12 -0.02 0.05 -0.04 3.06 2.92 2p7pB1 PHE 117 HD2 0.11 0.08 -0.03 -0.04 7.28 7.39 2p7pB1 PHE 117 HE2 0.13 -0.09 -0.07 -0.04 7.38 7.32 2p7pB1 PHE 117 HZ 0.04 -0.04 -0.10 -0.04 7.32 7.17 2p7pB1 GLU 118 H 0.13 0.41 0.39 -0.55 8.60 8.98 2p7pB1 GLU 118 HA -0.22 0.42 1.02 -0.75 4.29 4.76 2p7pB1 GLU 118 HB2 -0.40 0.03 -0.27 -0.04 2.09 1.41 2p7pB1 GLU 118 HB3 -0.09 -0.08 -0.06 -0.04 1.99 1.71 2p7pB1 GLU 118 HG2 -0.28 -0.03 -0.35 -0.04 2.34 1.65 2p7pB1 GLU 118 HG3 -1.36 0.01 -0.21 -0.04 2.34 0.74 2p7pB1 LEU 119 H -0.03 0.58 0.30 -0.55 8.37 8.68 2p7pB1 LEU 119 HA 0.12 0.18 0.89 -0.75 4.35 4.79 2p7pB1 LEU 119 HB2 0.05 -0.05 0.14 -0.04 1.64 1.74 2p7pB1 LEU 119 HB3 -0.08 -0.00 -0.05 -0.04 1.64 1.46 2p7pB1 LEU 119 HG 0.35 -0.02 -0.25 -0.04 1.64 1.68 2p7pB1 LEU 119 HD13 -0.33 0.00 -0.11 -0.04 0.93 0.45 2p7pB1 LEU 119 HD23 0.03 0.02 -0.06 -0.04 0.89 0.84 2p7pB1 HIS 120 H 0.12 0.84 0.24 -0.55 8.41 9.06 2p7pB1 HIS 120 HA -0.05 0.18 1.09 -0.75 4.63 5.09 2p7pB1 HIS 120 HB2 -0.04 -0.07 -0.17 -0.04 3.26 2.95 2p7pB1 HIS 120 HB3 -0.01 0.01 -0.04 -0.04 3.20 3.12 2p7pB1 HIS 120 HD2 0.00 0.07 -0.25 -0.04 6.97 6.75 2p7pB1 HIS 120 HE1 0.03 0.04 -0.16 -0.04 7.75 7.62 2p7pB1 ALA 121 H -0.35 0.64 0.21 -0.55 8.40 8.36 2p7pB1 ALA 121 HA -0.15 0.37 0.81 -0.75 4.34 4.62 2p7pB1 ALA 121 HB3 -0.10 -0.05 0.03 -0.04 1.41 1.26 2p7pB1 GLY 122 H -0.13 0.18 0.12 -0.55 8.43 8.05 2p7pB1 GLY 122 HA2 -0.05 -0.05 0.35 -0.51 4.01 3.74 2p7pB1 GLY 122 HA3 -0.13 0.27 0.80 -0.51 4.01 4.44 2p7pB1 THR 123 H 0.04 0.10 0.12 -0.55 8.28 7.99 2p7pB1 THR 123 HA 0.11 0.36 1.00 -0.75 4.39 5.11 2p7pB1 THR 123 HB 0.04 -0.10 0.18 -0.04 4.32 4.39 2p7pB1 THR 123 HG23 0.03 0.03 -0.12 -0.04 1.22 1.12 2p7pB1 LEU 124 H 0.04 0.18 0.13 -0.55 8.37 8.17 2p7pB1 LEU 124 HA 0.02 0.15 0.38 -0.75 4.35 4.15 2p7pB1 LEU 124 HB2 0.00 0.06 0.12 -0.04 1.64 1.78 2p7pB1 LEU 124 HB3 0.01 -0.08 0.15 -0.04 1.64 1.69 2p7pB1 LEU 124 HG 0.00 0.01 -0.18 -0.04 1.64 1.43 2p7pB1 LEU 124 HD13 -0.00 0.01 0.01 -0.04 0.93 0.90 2p7pB1 LEU 124 HD23 -0.01 0.01 -0.00 -0.04 0.89 0.85 2p7pB1 GLU 125 H 0.02 0.06 -0.05 -0.55 8.60 8.09 2p7pB1 GLU 125 HA 0.01 0.07 0.33 -0.75 4.29 3.95 2p7pB1 GLU 125 HB2 0.02 -0.11 0.07 -0.04 2.09 2.03 2p7pB1 GLU 125 HB3 0.01 0.09 -0.01 -0.04 1.99 2.04 2p7pB1 GLU 125 HG2 0.01 0.06 0.03 -0.04 2.34 2.40 2p7pB1 GLU 125 HG3 0.01 0.04 0.05 -0.04 2.34 2.40 2p7pB1 GLU 126 H 0.03 -0.07 -0.25 -0.55 8.60 7.76 2p7pB1 GLU 126 HA 0.02 0.11 0.29 -0.75 4.29 3.96 2p7pB1 ARG 127 H 0.05 0.52 -0.17 -0.55 8.46 8.31 2p7pB1 ARG 127 HA 0.06 -0.03 0.25 -0.75 4.34 3.87 2p7pB1 ARG 127 HB2 0.07 0.02 0.03 -0.04 1.90 1.98 2p7pB1 ARG 127 HB3 0.03 0.11 0.17 -0.04 1.80 2.07 2p7pB1 ARG 127 HG2 0.01 -0.08 -0.07 -0.04 1.67 1.49 2p7pB1 ARG 127 HG3 0.02 0.03 -0.24 -0.04 1.67 1.44 2p7pB1 ARG 127 HD2 0.06 0.04 0.03 -0.04 3.22 3.30 2p7pB1 ARG 127 HD3 0.06 -0.02 -0.07 -0.04 3.22 3.15 2p7pB1 LEU 128 H 0.02 0.43 -0.18 -0.55 8.37 8.09 2p7pB1 LEU 128 HA 0.01 0.02 0.54 -0.75 4.35 4.17 2p7pB1 LEU 128 HB2 0.01 -0.02 0.18 -0.04 1.64 1.77 2p7pB1 LEU 128 HB3 0.01 -0.06 0.01 -0.04 1.64 1.56 2p7pB1 LEU 128 HG 0.01 0.08 0.03 -0.04 1.64 1.71 2p7pB1 LEU 128 HD13 0.00 -0.03 -0.03 -0.04 0.93 0.83 2p7pB1 LEU 128 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.82 2p7pB1 LYS 129 H 0.01 0.35 0.07 -0.55 8.42 8.31 2p7pB1 LYS 129 HA 0.01 -0.02 0.18 -0.75 4.32 3.74