============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 12 1.000 -6.636 -12.122 -13.818 -99.200 -91.000 TYR 19 0.840 2.447 -2.811 -6.889 -99.200 -91.000 TRP 26 1.040 -5.754 -4.549 -14.853 -99.200 -91.000 TRP6 26 1.020 -7.352 -2.962 -15.565 -99.200 -91.000 HIS 46 0.900 -11.152 5.898 -5.423 -99.200 -91.000 TRP 47 1.040 -13.898 1.691 -11.011 -99.200 -91.000 TRP6 47 1.020 -12.656 -0.201 -11.679 -99.200 -91.000 PHE 52 1.000 -3.624 9.917 -17.450 -99.200 -91.000 TYR 56 0.840 0.951 8.326 -19.147 -99.200 -91.000 TYR 57 0.840 3.040 -0.295 -18.386 -99.200 -91.000 TYR 60 0.840 1.043 8.597 -23.683 -99.200 -91.000 TYR 86 0.840 -9.878 13.650 -8.599 -99.200 -91.000 TYR 88 0.840 -1.232 14.429 -1.829 -99.200 -91.000 PHE 91 1.000 -5.711 6.401 -5.862 -99.200 -91.000 TYR 93 0.840 -1.886 4.669 4.326 -99.200 -91.000 PHE 102 1.000 -6.232 0.044 -6.054 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yx3A2 MET 1 H 0.01 0.00 -0.04 -0.55 8.47 7.90 1yx3A2 MET 1 HA 0.01 -0.07 0.23 -0.75 4.52 3.94 1yx3A2 MET 1 HB2 0.01 -0.01 0.07 -0.04 2.15 2.18 1yx3A2 MET 1 HB3 0.01 -0.03 0.13 -0.04 2.03 2.10 1yx3A2 MET 1 HG2 0.01 0.00 0.00 -0.04 2.63 2.60 1yx3A2 MET 1 HG3 0.01 -0.01 0.00 -0.04 2.56 2.52 1yx3A2 MET 1 HE3 0.01 0.00 -0.04 -0.04 2.10 2.03 1yx3A2 ALA 2 H 0.02 0.28 0.16 -0.55 8.40 8.31 1yx3A2 ALA 2 HA 0.02 -0.00 0.38 -0.75 4.34 3.98 1yx3A2 ALA 2 HB3 0.03 0.15 -0.01 -0.04 1.41 1.54 1yx3A2 ASP 3 H 0.03 0.51 0.22 -0.55 8.40 8.62 1yx3A2 ASP 3 HA 0.03 0.16 0.90 -0.75 4.63 4.95 1yx3A2 ASP 3 HB2 0.02 0.00 -0.00 -0.04 2.71 2.69 1yx3A2 ASP 3 HB3 0.03 0.05 0.02 -0.04 2.70 2.76 1yx3A2 THR 4 H 0.03 0.21 0.12 -0.55 8.28 8.09 1yx3A2 THR 4 HA 0.07 0.32 0.92 -0.75 4.39 4.94 1yx3A2 THR 4 HB 0.03 -0.04 -0.21 -0.04 4.32 4.06 1yx3A2 THR 4 HG23 0.03 0.00 -0.32 -0.04 1.22 0.89 1yx3A2 ILE 5 H 0.12 0.64 0.20 -0.55 8.25 8.66 1yx3A2 ILE 5 HA 0.06 0.14 0.82 -0.75 4.18 4.44 1yx3A2 ILE 5 HB 0.06 0.01 -0.06 -0.04 1.89 1.86 1yx3A2 ILE 5 HG12 0.14 0.20 0.16 -0.04 1.49 1.94 1yx3A2 ILE 5 HG13 0.22 -0.13 0.15 -0.04 1.21 1.40 1yx3A2 ILE 5 HG23 0.04 0.02 -0.11 -0.04 0.93 0.84 1yx3A2 ILE 5 HD13 -0.02 0.00 -0.02 -0.04 0.88 0.81 1yx3A2 GLU 6 H 0.05 0.20 0.11 -0.55 8.60 8.42 1yx3A2 GLU 6 HA 0.07 0.21 0.58 -0.75 4.29 4.40 1yx3A2 GLU 6 HB2 0.03 0.05 0.02 -0.04 2.09 2.15 1yx3A2 GLU 6 HB3 0.03 -0.00 0.15 -0.04 1.99 2.13 1yx3A2 GLU 6 HG2 0.02 0.02 -0.34 -0.04 2.34 2.00 1yx3A2 GLU 6 HG3 0.01 0.04 -0.11 -0.04 2.34 2.24 1yx3A2 VAL 7 H 0.23 0.81 0.30 -0.55 8.24 9.03 1yx3A2 VAL 7 HA 0.07 0.16 0.93 -0.75 4.13 4.54 1yx3A2 VAL 7 HB 0.30 0.04 0.08 -0.04 2.12 2.51 1yx3A2 VAL 7 HG13 -0.06 -0.03 -0.22 -0.04 0.97 0.63 1yx3A2 VAL 7 HG23 0.01 0.02 -0.30 -0.04 0.95 0.63 1yx3A2 ASP 8 H 0.05 0.24 0.10 -0.55 8.40 8.24 1yx3A2 ASP 8 HA 0.02 0.07 0.31 -0.75 4.63 4.28 1yx3A2 ASP 8 HB2 0.05 -0.08 -0.13 -0.04 2.71 2.51 1yx3A2 ASP 8 HB3 0.13 0.22 0.05 -0.04 2.70 3.06 1yx3A2 GLY 9 H 0.04 0.02 -0.73 -0.55 8.43 7.22 1yx3A2 GLY 9 HA2 0.00 0.00 0.18 -0.51 4.01 3.69 1yx3A2 GLY 9 HA3 -0.00 0.22 0.77 -0.51 4.01 4.49 1yx3A2 LYS 10 H 0.02 0.42 -0.29 -0.55 8.42 8.02 1yx3A2 LYS 10 HA -0.13 0.15 0.80 -0.75 4.32 4.39 1yx3A2 LYS 10 HB2 -0.15 0.02 -0.08 -0.04 1.87 1.62 1yx3A2 LYS 10 HB3 -0.33 0.08 0.10 -0.04 1.79 1.59 1yx3A2 LYS 10 HG2 -0.82 0.03 -0.35 -0.04 1.46 0.27 1yx3A2 LYS 10 HG3 -0.29 0.01 -0.01 -0.04 1.46 1.12 1yx3A2 LYS 10 HD2 -0.65 -0.05 -0.06 -0.04 1.69 0.89 1yx3A2 LYS 10 HD3 -0.44 -0.01 -0.06 -0.04 1.68 1.13 1yx3A2 LYS 10 HE2 -0.07 -0.01 -0.04 -0.04 2.99 2.83 1yx3A2 LYS 10 HE3 -0.13 0.02 -0.04 -0.04 2.99 2.80 1yx3A2 GLN 11 H -0.14 0.19 0.09 -0.55 8.47 8.06 1yx3A2 GLN 11 HA -0.01 0.16 0.56 -0.75 4.36 4.32 1yx3A2 GLN 11 HB2 -0.07 -0.00 0.14 -0.04 2.15 2.18 1yx3A2 GLN 11 HB3 -0.02 -0.01 -0.13 -0.04 2.02 1.83 1yx3A2 GLN 11 HG2 -0.03 -0.00 -0.10 -0.04 2.40 2.23 1yx3A2 GLN 11 HG3 -0.02 0.02 -0.05 -0.04 2.39 2.31 1yx3A2 GLN 11 HE21 -0.00 0.00 -0.07 -0.04 6.97 6.86 1yx3A2 GLN 11 HE22 0.01 0.03 -0.08 -0.04 7.69 7.61 1yx3A2 PHE 12 H 0.18 0.79 0.30 -0.55 8.34 9.06 1yx3A2 PHE 12 HA 0.03 0.10 0.85 -0.75 4.62 4.84 1yx3A2 PHE 12 HB2 0.02 0.03 0.25 -0.04 3.15 3.40 1yx3A2 PHE 12 HB3 0.05 0.02 0.03 -0.04 3.06 3.11 1yx3A2 PHE 12 HD2 0.02 0.09 0.11 -0.04 7.28 7.47 1yx3A2 PHE 12 HE2 -0.00 0.03 0.05 -0.04 7.38 7.42 1yx3A2 PHE 12 HZ -0.03 -0.01 -0.03 -0.04 7.32 7.21 1yx3A2 ALA 13 H 0.08 0.19 0.16 -0.55 8.40 8.29 1yx3A2 ALA 13 HA 0.07 0.20 0.65 -0.75 4.34 4.51 1yx3A2 ALA 13 HB3 0.05 0.00 0.04 -0.04 1.41 1.46 1yx3A2 VAL 14 H 0.07 0.91 0.46 -0.55 8.24 9.14 1yx3A2 VAL 14 HA 0.09 0.00 1.08 -0.75 4.13 4.55 1yx3A2 VAL 14 HB 0.06 0.01 -0.20 -0.04 2.12 1.95 1yx3A2 VAL 14 HG13 0.09 0.01 -0.30 -0.04 0.97 0.73 1yx3A2 VAL 14 HG23 0.05 0.03 -0.10 -0.04 0.95 0.89 1yx3A2 ASP 15 H 0.09 0.66 0.31 -0.55 8.40 8.91 1yx3A2 ASP 15 HA 0.04 0.15 0.59 -0.75 4.63 4.65 1yx3A2 ASP 15 HB2 0.09 0.02 0.13 -0.04 2.71 2.91 1yx3A2 ASP 15 HB3 0.04 -0.11 0.16 -0.04 2.70 2.75 1yx3A2 GLU 16 H 0.03 0.23 0.22 -0.55 8.60 8.53 1yx3A2 GLU 16 HA 0.03 0.10 0.33 -0.75 4.29 3.99 1yx3A2 GLU 16 HB2 0.02 0.03 0.17 -0.04 2.09 2.26 1yx3A2 GLU 16 HB3 0.02 0.04 0.02 -0.04 1.99 2.02 1yx3A2 GLU 16 HG2 0.02 -0.02 0.03 -0.04 2.34 2.33 1yx3A2 GLU 16 HG3 0.01 0.02 0.01 -0.04 2.34 2.33 1yx3A2 GLU 17 H 0.06 -0.01 -0.37 -0.55 8.60 7.74 1yx3A2 GLU 17 HA 0.06 0.13 0.36 -0.75 4.29 4.08 1yx3A2 GLU 17 HB2 0.13 -0.04 -0.07 -0.04 2.09 2.06 1yx3A2 GLU 17 HB3 0.12 0.06 0.04 -0.04 1.99 2.17 1yx3A2 GLU 17 HG2 0.01 0.06 -0.02 -0.04 2.34 2.34 1yx3A2 GLU 17 HG3 0.02 -0.11 0.00 -0.04 2.34 2.21 1yx3A2 GLY 18 H 0.08 0.41 -0.62 -0.55 8.43 7.75 1yx3A2 GLY 18 HA2 0.00 0.03 0.18 -0.51 4.01 3.71 1yx3A2 GLY 18 HA3 -0.05 0.14 0.54 -0.51 4.01 4.13 1yx3A2 TYR 19 H 0.16 0.03 -0.01 -0.55 8.29 7.92 1yx3A2 TYR 19 HA -0.02 0.31 0.87 -0.75 4.56 4.97 1yx3A2 TYR 19 HB2 -0.03 -0.16 -0.09 -0.04 3.06 2.74 1yx3A2 TYR 19 HB3 -0.04 0.15 -0.17 -0.04 2.98 2.88 1yx3A2 TYR 19 HD2 -0.08 0.04 -0.43 -0.04 7.15 6.65 1yx3A2 TYR 19 HE2 -0.12 0.05 -0.15 -0.04 6.85 6.59 1yx3A2 LEU 20 H 0.09 0.29 0.05 -0.55 8.37 8.26 1yx3A2 LEU 20 HA 0.12 -0.01 0.43 -0.75 4.35 4.14 1yx3A2 LEU 20 HB2 0.15 0.02 0.08 -0.04 1.64 1.84 1yx3A2 LEU 20 HB3 0.13 0.18 0.16 -0.04 1.64 2.06 1yx3A2 LEU 20 HG 0.19 -0.06 -0.35 -0.04 1.64 1.38 1yx3A2 LEU 20 HD13 0.23 0.00 0.00 -0.04 0.93 1.13 1yx3A2 LEU 20 HD23 0.34 0.01 0.01 -0.04 0.89 1.20 1yx3A2 SER 21 H 0.11 0.46 0.50 -0.55 8.46 8.98 1yx3A2 SER 21 HA 0.07 0.12 0.52 -0.75 4.49 4.44 1yx3A2 SER 21 HB2 0.07 0.06 -0.01 -0.04 3.95 4.04 1yx3A2 SER 21 HB3 0.05 -0.02 0.06 -0.04 3.93 3.98 1yx3A2 ASN 22 H 0.14 0.15 -0.06 -0.55 8.53 8.21 1yx3A2 ASN 22 HA 0.10 0.19 0.89 -0.75 4.76 5.19 1yx3A2 ASN 22 HB2 0.09 0.04 0.09 -0.04 2.88 3.05 1yx3A2 ASN 22 HB3 0.19 -0.03 0.25 -0.04 2.79 3.16 1yx3A2 ASN 22 HD21 0.07 0.01 0.08 -0.04 7.03 7.14 1yx3A2 ASN 22 HD22 0.06 0.02 0.02 -0.04 7.74 7.79 1yx3A2 LEU 23 H 0.10 0.30 -0.02 -0.55 8.37 8.21 1yx3A2 LEU 23 HA 0.17 0.16 0.59 -0.75 4.35 4.51 1yx3A2 LEU 23 HB2 0.11 -0.01 0.05 -0.04 1.64 1.75 1yx3A2 LEU 23 HB3 0.13 0.06 0.10 -0.04 1.64 1.89 1yx3A2 LEU 23 HG 0.07 -0.00 -0.21 -0.04 1.64 1.46 1yx3A2 LEU 23 HD13 0.02 0.01 -0.03 -0.04 0.93 0.88 1yx3A2 LEU 23 HD23 0.05 0.11 -0.12 -0.04 0.89 0.88 1yx3A2 ASN 24 H 0.15 0.06 -0.66 -0.55 8.53 7.53 1yx3A2 ASN 24 HA 0.09 0.14 0.45 -0.75 4.76 4.69 1yx3A2 ASN 24 HB2 0.08 -0.02 0.04 -0.04 2.88 2.93 1yx3A2 ASN 24 HB3 0.11 -0.07 0.03 -0.04 2.79 2.82 1yx3A2 ASN 24 HD21 0.05 -0.04 -0.05 -0.04 7.03 6.94 1yx3A2 ASN 24 HD22 0.04 0.01 -0.04 -0.04 7.74 7.70 1yx3A2 ASP 25 H 0.22 -0.03 -0.15 -0.55 8.40 7.89 1yx3A2 ASP 25 HA 0.17 0.27 0.90 -0.75 4.63 5.22 1yx3A2 ASP 25 HB2 0.13 0.03 -0.20 -0.04 2.71 2.64 1yx3A2 ASP 25 HB3 0.21 -0.17 0.03 -0.04 2.70 2.73 1yx3A2 TRP 26 H 0.34 -0.04 0.07 -0.55 7.97 7.79 1yx3A2 TRP 26 HA -0.02 -0.09 0.42 -0.75 4.62 4.18 1yx3A2 TRP 26 HB2 0.05 -0.01 -0.09 -0.04 3.23 3.15 1yx3A2 TRP 26 HB3 0.06 0.33 0.28 -0.04 3.23 3.87 1yx3A2 TRP 26 HD1 -0.04 -0.07 -0.08 -0.04 7.22 6.98 1yx3A2 TRP 26 HE1 0.01 0.33 -0.03 -0.04 10.20 10.47 1yx3A2 TRP 26 HE3 0.07 0.08 -0.10 -0.04 7.59 7.60 1yx3A2 TRP 26 HZ2 0.16 0.03 -0.07 -0.04 7.44 7.51 1yx3A2 TRP 26 HZ3 0.12 -0.03 -0.08 -0.04 7.13 7.09 1yx3A2 TRP 26 HH2 0.31 -0.07 -0.11 -0.04 7.19 7.28 1yx3A2 VAL 27 H -0.74 0.08 0.17 -0.55 8.24 7.21 1yx3A2 VAL 27 HA -0.42 0.37 0.90 -0.75 4.13 4.22 1yx3A2 VAL 27 HB -0.22 -0.01 0.12 -0.04 2.12 1.96 1yx3A2 VAL 27 HG13 0.01 0.03 -0.14 -0.04 0.97 0.82 1yx3A2 VAL 27 HG23 -0.31 -0.07 -0.03 -0.04 0.95 0.50 1yx3A2 PRO 28 HA -0.30 0.15 0.38 -0.51 4.44 4.16 1yx3A2 PRO 28 HB2 -0.26 0.03 -0.02 -0.04 2.28 1.99 1yx3A2 PRO 28 HB3 -0.29 0.10 0.11 -0.04 2.02 1.90 1yx3A2 PRO 28 HG2 -0.21 -0.02 0.10 -0.04 2.03 1.86 1yx3A2 PRO 28 HG3 -0.21 0.12 0.09 -0.04 2.03 1.99 1yx3A2 PRO 28 HD2 -0.25 0.10 0.25 -0.04 3.68 3.74 1yx3A2 PRO 28 HD3 -0.27 0.26 0.17 -0.04 3.65 3.77 1yx3A2 GLY 29 H -0.26 0.15 -0.28 -0.55 8.43 7.50 1yx3A2 GLY 29 HA2 -0.05 0.08 0.38 -0.51 4.01 3.92 1yx3A2 GLY 29 HA3 -0.12 0.05 0.25 -0.51 4.01 3.68 1yx3A2 VAL 30 H -0.49 0.34 -0.35 -0.55 8.24 7.19 1yx3A2 VAL 30 HA -0.26 0.02 0.42 -0.75 4.13 3.55 1yx3A2 VAL 30 HB -0.66 0.21 0.16 -0.04 2.12 1.79 1yx3A2 VAL 30 HG13 -0.11 0.02 -0.08 -0.04 0.97 0.76 1yx3A2 VAL 30 HG23 -1.14 -0.04 0.10 -0.04 0.95 -0.17 1yx3A2 ALA 31 H -0.17 0.23 -0.12 -0.55 8.40 7.79 1yx3A2 ALA 31 HA 0.13 0.11 0.42 -0.75 4.34 4.25 1yx3A2 ALA 31 HB3 0.15 0.07 0.10 -0.04 1.41 1.69 1yx3A2 ASP 32 H 0.04 0.41 -0.19 -0.55 8.40 8.12 1yx3A2 ASP 32 HA -0.08 0.04 0.39 -0.75 4.63 4.22 1yx3A2 ASP 32 HB2 0.22 0.03 0.10 -0.04 2.71 3.02 1yx3A2 ASP 32 HB3 0.03 0.06 0.20 -0.04 2.70 2.94 1yx3A2 VAL 33 H -0.04 0.58 -0.02 -0.55 8.24 8.22 1yx3A2 VAL 33 HA -0.02 0.02 0.38 -0.75 4.13 3.76 1yx3A2 VAL 33 HB -0.03 0.08 0.10 -0.04 2.12 2.23 1yx3A2 VAL 33 HG13 0.00 -0.01 -0.06 -0.04 0.97 0.86 1yx3A2 VAL 33 HG23 -0.01 0.05 0.07 -0.04 0.95 1.02 1yx3A2 MET 34 H -0.03 0.46 -0.30 -0.55 8.47 8.06 1yx3A2 MET 34 HA 0.02 0.03 0.43 -0.75 4.52 4.25 1yx3A2 MET 34 HB2 0.03 -0.04 0.07 -0.04 2.15 2.17 1yx3A2 MET 34 HB3 0.11 0.10 0.10 -0.04 2.03 2.29 1yx3A2 MET 34 HG2 0.17 -0.01 -0.12 -0.04 2.63 2.63 1yx3A2 MET 34 HG3 0.02 -0.06 0.06 -0.04 2.56 2.54 1yx3A2 MET 34 HE3 0.15 -0.01 -0.14 -0.04 2.10 2.06 1yx3A2 ALA 35 H -0.13 0.38 -0.34 -0.55 8.40 7.76 1yx3A2 ALA 35 HA -0.04 0.05 0.65 -0.75 4.34 4.25 1yx3A2 ALA 35 HB3 -0.63 0.08 0.18 -0.04 1.41 1.00 1yx3A2 LYS 36 H -0.07 0.43 -0.13 -0.55 8.42 8.09 1yx3A2 LYS 36 HA -0.04 -0.00 0.38 -0.75 4.32 3.90 1yx3A2 LYS 36 HB2 -0.02 0.22 0.14 -0.04 1.87 2.17 1yx3A2 LYS 36 HB3 -0.02 -0.04 0.05 -0.04 1.79 1.75 1yx3A2 LYS 36 HG2 -0.03 -0.05 0.00 -0.04 1.46 1.34 1yx3A2 LYS 36 HG3 -0.05 0.21 0.08 -0.04 1.46 1.66 1yx3A2 LYS 36 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 1yx3A2 LYS 36 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.62 1yx3A2 LYS 36 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1yx3A2 LYS 36 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.87 1yx3A2 GLN 37 H 0.00 0.24 -0.57 -0.55 8.47 7.59 1yx3A2 GLN 37 HA 0.00 0.03 0.44 -0.75 4.36 4.08 1yx3A2 GLN 37 HB2 0.03 0.29 0.08 -0.04 2.15 2.51 1yx3A2 GLN 37 HB3 0.00 -0.04 0.04 -0.04 2.02 1.98 1yx3A2 GLN 37 HG2 0.01 -0.06 0.03 -0.04 2.40 2.34 1yx3A2 GLN 37 HG3 0.01 0.14 0.11 -0.04 2.39 2.61 1yx3A2 GLN 37 HE21 0.01 0.00 -0.12 -0.04 6.97 6.82 1yx3A2 GLN 37 HE22 0.01 -0.04 -0.06 -0.04 7.69 7.56 1yx3A2 ASP 38 H 0.04 0.34 -0.38 -0.55 8.40 7.86 1yx3A2 ASP 38 HA 0.02 0.18 0.83 -0.75 4.63 4.91 1yx3A2 ASP 38 HB2 0.13 0.07 0.13 -0.04 2.71 3.00 1yx3A2 ASP 38 HB3 0.09 -0.05 0.15 -0.04 2.70 2.85 1yx3A2 ASN 39 H 0.00 0.22 -0.50 -0.55 8.53 7.71 1yx3A2 ASN 39 HA -0.01 0.01 0.28 -0.75 4.76 4.27 1yx3A2 ASN 39 HB2 0.02 0.19 -0.09 -0.04 2.88 2.97 1yx3A2 ASN 39 HB3 0.00 -0.09 0.21 -0.04 2.79 2.87 1yx3A2 ASN 39 HD21 0.01 0.01 -0.40 -0.04 7.03 6.61 1yx3A2 ASN 39 HD22 0.01 -0.03 -0.08 -0.04 7.74 7.60 1yx3A2 LEU 40 H -0.03 0.40 -0.33 -0.55 8.37 7.87 1yx3A2 LEU 40 HA -0.06 0.11 0.67 -0.75 4.35 4.32 1yx3A2 LEU 40 HB2 0.06 0.06 -0.02 -0.04 1.64 1.70 1yx3A2 LEU 40 HB3 -0.06 -0.03 0.11 -0.04 1.64 1.63 1yx3A2 LEU 40 HG -0.46 -0.08 -0.35 -0.04 1.64 0.71 1yx3A2 LEU 40 HD13 -0.06 0.02 0.06 -0.04 0.93 0.90 1yx3A2 LEU 40 HD23 0.22 -0.01 -0.01 -0.04 0.89 1.05 1yx3A2 GLU 41 H -0.10 0.23 0.13 -0.55 8.60 8.32 1yx3A2 GLU 41 HA -0.12 0.05 0.51 -0.75 4.29 3.98 1yx3A2 GLU 41 HB2 -0.04 0.07 0.07 -0.04 2.09 2.15 1yx3A2 GLU 41 HB3 -0.04 -0.03 0.13 -0.04 1.99 2.01 1yx3A2 GLU 41 HG2 -0.00 0.04 -0.30 -0.04 2.34 2.04 1yx3A2 GLU 41 HG3 -0.01 0.01 -0.03 -0.04 2.34 2.27 1yx3A2 LEU 42 H -0.23 0.19 0.16 -0.55 8.37 7.94 1yx3A2 LEU 42 HA -0.61 0.02 0.52 -0.75 4.35 3.53 1yx3A2 LEU 42 HB2 -0.31 -0.02 0.16 -0.04 1.64 1.42 1yx3A2 LEU 42 HB3 -1.27 -0.03 -0.01 -0.04 1.64 0.29 1yx3A2 LEU 42 HG -0.63 0.13 0.06 -0.04 1.64 1.15 1yx3A2 LEU 42 HD13 -1.08 0.01 -0.16 -0.04 0.93 -0.33 1yx3A2 LEU 42 HD23 -0.97 0.00 -0.10 -0.04 0.89 -0.22 1yx3A2 THR 43 H 0.44 0.16 0.27 -0.55 8.28 8.60 1yx3A2 THR 43 HA 0.20 0.26 0.74 -0.75 4.39 4.84 1yx3A2 THR 43 HB 0.11 -0.10 0.22 -0.04 4.32 4.50 1yx3A2 THR 43 HG23 0.12 0.11 0.01 -0.04 1.22 1.42 1yx3A2 GLU 44 H 0.17 0.24 0.16 -0.55 8.60 8.62 1yx3A2 GLU 44 HA 0.32 0.13 0.43 -0.75 4.29 4.42 1yx3A2 GLU 44 HB2 0.10 -0.01 0.10 -0.04 2.09 2.24 1yx3A2 GLU 44 HB3 0.12 0.07 0.05 -0.04 1.99 2.18 1yx3A2 GLU 44 HG2 0.09 0.05 0.04 -0.04 2.34 2.48 1yx3A2 GLU 44 HG3 0.12 -0.04 0.11 -0.04 2.34 2.49 1yx3A2 GLU 45 H 0.08 0.08 -0.16 -0.55 8.60 8.04 1yx3A2 GLU 45 HA 0.13 0.14 0.48 -0.75 4.29 4.28 1yx3A2 GLU 45 HB2 -0.23 -0.00 0.04 -0.04 2.09 1.86 1yx3A2 GLU 45 HB3 -0.02 0.06 0.01 -0.04 1.99 2.00 1yx3A2 GLU 45 HG2 0.05 -0.09 0.06 -0.04 2.34 2.31 1yx3A2 GLU 45 HG3 0.07 0.08 0.02 -0.04 2.34 2.46 1yx3A2 HIS 46 H -0.06 0.01 -0.26 -0.55 8.41 7.55 1yx3A2 HIS 46 HA -0.11 0.10 0.46 -0.75 4.63 4.33 1yx3A2 HIS 46 HB2 -0.25 0.03 0.21 -0.04 3.26 3.21 1yx3A2 HIS 46 HB3 -0.27 0.08 -0.01 -0.04 3.20 2.95 1yx3A2 HIS 46 HD2 -0.77 -0.02 -0.04 -0.04 6.97 6.10 1yx3A2 HIS 46 HE1 -0.17 0.06 0.10 -0.04 7.75 7.70 1yx3A2 TRP 47 H 0.23 0.72 -0.09 -0.55 7.97 8.29 1yx3A2 TRP 47 HA 0.16 0.04 0.34 -0.75 4.62 4.40 1yx3A2 TRP 47 HB2 0.08 0.03 0.08 -0.04 3.23 3.38 1yx3A2 TRP 47 HB3 0.10 -0.00 -0.01 -0.04 3.23 3.28 1yx3A2 TRP 47 HD1 0.05 -0.02 -0.49 -0.04 7.22 6.72 1yx3A2 TRP 47 HE1 -0.02 0.10 -0.05 -0.04 10.20 10.20 1yx3A2 TRP 47 HE3 0.19 -0.03 0.01 -0.04 7.59 7.72 1yx3A2 TRP 47 HZ2 -0.06 -0.01 -0.02 -0.04 7.44 7.30 1yx3A2 TRP 47 HZ3 0.19 0.01 0.01 -0.04 7.13 7.31 1yx3A2 TRP 47 HH2 -0.08 0.21 0.10 -0.04 7.19 7.38 1yx3A2 ASP 48 H 0.26 0.32 -0.56 -0.55 8.40 7.87 1yx3A2 ASP 48 HA 0.22 0.05 0.47 -0.75 4.63 4.62 1yx3A2 ASP 48 HB2 0.16 0.12 0.15 -0.04 2.71 3.10 1yx3A2 ASP 48 HB3 0.16 0.10 0.13 -0.04 2.70 3.05 1yx3A2 ILE 49 H 0.17 0.41 -0.16 -0.55 8.25 8.12 1yx3A2 ILE 49 HA 0.17 0.03 0.49 -0.75 4.18 4.12 1yx3A2 ILE 49 HB 0.25 0.14 0.17 -0.04 1.89 2.41 1yx3A2 ILE 49 HG12 0.04 0.30 0.14 -0.04 1.49 1.93 1yx3A2 ILE 49 HG13 0.00 -0.05 0.01 -0.04 1.21 1.13 1yx3A2 ILE 49 HG23 0.20 -0.01 -0.08 -0.04 0.93 1.00 1yx3A2 ILE 49 HD13 0.14 -0.02 -0.03 -0.04 0.88 0.93 1yx3A2 ILE 50 H 0.22 0.59 -0.08 -0.55 8.25 8.43 1yx3A2 ILE 50 HA 0.12 0.07 0.40 -0.75 4.18 4.01 1yx3A2 ILE 50 HB 0.32 0.03 0.10 -0.04 1.89 2.29 1yx3A2 ILE 50 HG12 0.17 0.04 -0.01 -0.04 1.49 1.65 1yx3A2 ILE 50 HG13 0.14 0.23 0.01 -0.04 1.21 1.55 1yx3A2 ILE 50 HG23 0.29 0.00 -0.18 -0.04 0.93 1.00 1yx3A2 ILE 50 HD13 -0.44 -0.02 -0.15 -0.04 0.88 0.23 1yx3A2 ASN 51 H 0.30 0.63 -0.21 -0.55 8.53 8.71 1yx3A2 ASN 51 HA 0.22 -0.00 0.39 -0.75 4.76 4.62 1yx3A2 ASN 51 HB2 0.28 0.12 0.17 -0.04 2.88 3.40 1yx3A2 ASN 51 HB3 0.23 0.12 0.16 -0.04 2.79 3.26 1yx3A2 ASN 51 HD21 0.16 -0.01 -0.00 -0.04 7.03 7.14 1yx3A2 ASN 51 HD22 0.13 -0.02 -0.00 -0.04 7.74 7.80 1yx3A2 PHE 52 H 0.30 0.44 -0.31 -0.55 8.34 8.21 1yx3A2 PHE 52 HA 0.10 0.01 0.37 -0.75 4.62 4.35 1yx3A2 PHE 52 HB2 0.06 0.04 0.14 -0.04 3.15 3.34 1yx3A2 PHE 52 HB3 0.03 0.14 0.21 -0.04 3.06 3.41 1yx3A2 PHE 52 HD2 -0.03 0.01 -0.03 -0.04 7.28 7.19 1yx3A2 PHE 52 HE2 -0.22 -0.01 -0.06 -0.04 7.38 7.05 1yx3A2 PHE 52 HZ -0.29 0.00 -0.06 -0.04 7.32 6.93 1yx3A2 LEU 53 H 0.16 0.56 -0.04 -0.55 8.37 8.51 1yx3A2 LEU 53 HA -0.14 -0.01 0.37 -0.75 4.35 3.82 1yx3A2 LEU 53 HB2 -0.01 0.11 0.09 -0.04 1.64 1.79 1yx3A2 LEU 53 HB3 -0.05 -0.00 -0.00 -0.04 1.64 1.54 1yx3A2 LEU 53 HG 0.13 0.05 0.02 -0.04 1.64 1.81 1yx3A2 LEU 53 HD13 -0.05 -0.01 -0.16 -0.04 0.93 0.66 1yx3A2 LEU 53 HD23 -0.10 -0.01 -0.00 -0.04 0.89 0.73 1yx3A2 ARG 54 H -0.02 0.59 -0.29 -0.55 8.46 8.19 1yx3A2 ARG 54 HA -0.26 0.08 0.45 -0.75 4.34 3.86 1yx3A2 ARG 54 HB2 -0.31 -0.00 0.10 -0.04 1.90 1.65 1yx3A2 ARG 54 HB3 0.01 0.16 0.26 -0.04 1.80 2.19 1yx3A2 ARG 54 HG2 0.10 -0.07 0.00 -0.04 1.67 1.66 1yx3A2 ARG 54 HG3 0.02 -0.02 -0.17 -0.04 1.67 1.46 1yx3A2 ARG 54 HD2 -0.48 0.04 0.09 -0.04 3.22 2.83 1yx3A2 ARG 54 HD3 -0.23 0.00 -0.00 -0.04 3.22 2.95 1yx3A2 GLU 55 H 0.02 0.55 0.02 -0.55 8.60 8.64 1yx3A2 GLU 55 HA 0.02 0.09 0.57 -0.75 4.29 4.22 1yx3A2 GLU 55 HB2 0.06 0.13 0.16 -0.04 2.09 2.41 1yx3A2 GLU 55 HB3 0.05 -0.02 0.05 -0.04 1.99 2.02 1yx3A2 GLU 55 HG2 0.06 -0.01 0.04 -0.04 2.34 2.38 1yx3A2 GLU 55 HG3 0.03 -0.02 0.07 -0.04 2.34 2.38 1yx3A2 TYR 56 H -0.00 0.46 -0.24 -0.55 8.29 7.95 1yx3A2 TYR 56 HA 0.09 0.01 0.58 -0.75 4.56 4.49 1yx3A2 TYR 56 HB2 -0.86 0.16 0.06 -0.04 3.06 2.38 1yx3A2 TYR 56 HB3 -0.29 0.04 0.16 -0.04 2.98 2.84 1yx3A2 TYR 56 HD2 -0.39 0.11 -0.03 -0.04 7.15 6.79 1yx3A2 TYR 56 HE2 -0.36 -0.02 -0.11 -0.04 6.85 6.32 1yx3A2 TYR 57 H 0.15 0.67 -0.10 -0.55 8.29 8.47 1yx3A2 TYR 57 HA -0.04 -0.04 0.47 -0.75 4.56 4.19 1yx3A2 TYR 57 HB2 -0.01 0.01 0.06 -0.04 3.06 3.07 1yx3A2 TYR 57 HB3 -0.07 0.16 0.10 -0.04 2.98 3.13 1yx3A2 TYR 57 HD2 -0.03 0.04 -0.34 -0.04 7.15 6.78 1yx3A2 TYR 57 HE2 -0.02 -0.01 -0.13 -0.04 6.85 6.66 1yx3A2 GLU 58 H 0.04 0.33 -0.18 -0.55 8.60 8.24 1yx3A2 GLU 58 HA -0.10 0.08 0.48 -0.75 4.29 3.99 1yx3A2 GLU 58 HB2 0.02 0.11 0.14 -0.04 2.09 2.32 1yx3A2 GLU 58 HB3 -0.01 -0.05 0.20 -0.04 1.99 2.09 1yx3A2 GLU 58 HG2 0.01 -0.05 0.00 -0.04 2.34 2.27 1yx3A2 GLU 58 HG3 -0.04 -0.00 -0.18 -0.04 2.34 2.08 1yx3A2 GLU 59 H -0.07 0.55 -0.13 -0.55 8.60 8.41 1yx3A2 GLU 59 HA -0.18 0.06 0.42 -0.75 4.29 3.84 1yx3A2 GLU 59 HB2 -0.13 -0.03 0.14 -0.04 2.09 2.02 1yx3A2 GLU 59 HB3 -0.26 0.04 0.19 -0.04 1.99 1.91 1yx3A2 GLU 59 HG2 -0.64 0.00 -0.15 -0.04 2.34 1.51 1yx3A2 GLU 59 HG3 -0.25 -0.03 0.05 -0.04 2.34 2.07 1yx3A2 TYR 60 H -0.09 0.47 0.02 -0.55 8.29 8.13 1yx3A2 TYR 60 HA -0.22 0.10 0.59 -0.75 4.56 4.28 1yx3A2 TYR 60 HB2 -0.75 0.20 0.17 -0.04 3.06 2.64 1yx3A2 TYR 60 HB3 -0.39 -0.09 0.06 -0.04 2.98 2.51 1yx3A2 TYR 60 HD2 -0.36 0.08 0.14 -0.04 7.15 6.97 1yx3A2 TYR 60 HE2 -0.05 -0.02 -0.01 -0.04 6.85 6.73 1yx3A2 GLN 61 H -0.22 0.18 -0.25 -0.55 8.47 7.63 1yx3A2 GLN 61 HA -0.70 0.32 0.35 -0.75 4.36 3.58 1yx3A2 GLN 61 HB2 -0.16 0.18 0.06 -0.04 2.15 2.19 1yx3A2 GLN 61 HB3 -0.24 -0.12 0.21 -0.04 2.02 1.82 1yx3A2 GLN 61 HG2 -0.22 0.10 -0.37 -0.04 2.40 1.87 1yx3A2 GLN 61 HG3 -0.17 -0.11 -0.06 -0.04 2.39 2.00 1yx3A2 GLN 61 HE21 -0.19 0.27 0.10 -0.04 6.97 7.11 1yx3A2 GLN 61 HE22 -0.22 -0.13 0.07 -0.04 7.69 7.37 1yx3A2 ILE 62 H -0.12 0.15 -0.23 -0.55 8.25 7.50 1yx3A2 ILE 62 HA 0.06 0.15 0.84 -0.75 4.18 4.48 1yx3A2 ILE 62 HB -0.10 -0.03 -0.08 -0.04 1.89 1.64 1yx3A2 ILE 62 HG12 -0.00 0.02 -0.18 -0.04 1.49 1.28 1yx3A2 ILE 62 HG13 -0.05 0.26 -0.45 -0.04 1.21 0.93 1yx3A2 ILE 62 HG23 0.10 -0.03 -0.24 -0.04 0.93 0.71 1yx3A2 ILE 62 HD13 -0.01 -0.03 -0.06 -0.04 0.88 0.74 1yx3A2 ALA 63 H 0.14 0.17 0.05 -0.55 8.40 8.21 1yx3A2 ALA 63 HA 0.16 0.24 0.88 -0.75 4.34 4.86 1yx3A2 ALA 63 HB3 0.03 0.01 0.01 -0.04 1.41 1.42 1yx3A2 PRO 64 HA 0.05 0.01 0.35 -0.51 4.44 4.33 1yx3A2 PRO 64 HB2 -0.04 -0.05 -0.12 -0.04 2.28 2.02 1yx3A2 PRO 64 HB3 -0.03 0.07 -0.06 -0.04 2.02 1.95 1yx3A2 PRO 64 HG2 -0.06 -0.03 0.06 -0.04 2.03 1.96 1yx3A2 PRO 64 HG3 -0.26 0.07 -0.00 -0.04 2.03 1.80 1yx3A2 PRO 64 HD2 0.03 0.10 0.18 -0.04 3.68 3.94 1yx3A2 PRO 64 HD3 0.21 0.36 0.09 -0.04 3.65 4.27 1yx3A2 ALA 65 H 0.01 0.11 0.19 -0.55 8.40 8.16 1yx3A2 ALA 65 HA -0.02 0.28 0.60 -0.75 4.34 4.45 1yx3A2 ALA 65 HB3 -0.00 -0.07 0.18 -0.04 1.41 1.48 1yx3A2 VAL 66 H -0.01 0.05 0.18 -0.55 8.24 7.91 1yx3A2 VAL 66 HA -0.04 0.08 0.29 -0.75 4.13 3.70 1yx3A2 VAL 66 HB -0.01 -0.01 0.14 -0.04 2.12 2.19 1yx3A2 VAL 66 HG13 0.02 0.02 -0.01 -0.04 0.97 0.96 1yx3A2 VAL 66 HG23 -0.02 -0.02 0.05 -0.04 0.95 0.92 1yx3A2 ARG 67 H -0.00 0.20 -0.08 -0.55 8.46 8.02 1yx3A2 ARG 67 HA 0.00 0.14 0.49 -0.75 4.34 4.22 1yx3A2 ARG 67 HB2 0.01 0.16 0.10 -0.04 1.90 2.13 1yx3A2 ARG 67 HB3 0.01 -0.04 0.02 -0.04 1.80 1.74 1yx3A2 ARG 67 HG2 0.01 -0.01 -0.02 -0.04 1.67 1.60 1yx3A2 ARG 67 HG3 0.02 0.02 0.05 -0.04 1.67 1.72 1yx3A2 ARG 67 HD2 0.01 0.02 -0.01 -0.04 3.22 3.20 1yx3A2 ARG 67 HD3 0.01 0.04 0.01 -0.04 3.22 3.24 1yx3A2 VAL 68 H -0.01 -0.03 -0.42 -0.55 8.24 7.23 1yx3A2 VAL 68 HA -0.01 0.14 0.37 -0.75 4.13 3.88 1yx3A2 VAL 68 HB -0.01 -0.02 0.07 -0.04 2.12 2.12 1yx3A2 VAL 68 HG13 0.01 0.04 -0.09 -0.04 0.97 0.88 1yx3A2 VAL 68 HG23 0.01 0.00 0.01 -0.04 0.95 0.93 1yx3A2 LEU 69 H -0.03 0.73 -0.14 -0.55 8.37 8.39 1yx3A2 LEU 69 HA -0.05 0.07 0.33 -0.75 4.35 3.94 1yx3A2 LEU 69 HB2 -0.05 0.13 -0.03 -0.04 1.64 1.65 1yx3A2 LEU 69 HB3 -0.05 -0.01 0.05 -0.04 1.64 1.58 1yx3A2 LEU 69 HG -0.03 -0.03 -0.30 -0.04 1.64 1.23 1yx3A2 LEU 69 HD13 0.03 0.01 -0.01 -0.04 0.93 0.91 1yx3A2 LEU 69 HD23 -0.07 -0.01 -0.19 -0.04 0.89 0.58 1yx3A2 THR 70 H -0.05 0.40 -0.28 -0.55 8.28 7.80 1yx3A2 THR 70 HA -0.06 -0.01 0.38 -0.75 4.39 3.95 1yx3A2 THR 70 HB -0.04 0.11 0.12 -0.04 4.32 4.47 1yx3A2 THR 70 HG23 -0.05 -0.02 -0.04 -0.04 1.22 1.07 1yx3A2 LYS 71 H -0.04 0.33 -0.33 -0.55 8.42 7.83 1yx3A2 LYS 71 HA -0.03 0.04 0.38 -0.75 4.32 3.95 1yx3A2 LYS 71 HB2 -0.01 0.10 0.15 -0.04 1.87 2.07 1yx3A2 LYS 71 HB3 -0.02 0.07 0.05 -0.04 1.79 1.86 1yx3A2 LYS 71 HG2 -0.01 0.01 -0.02 -0.04 1.46 1.40 1yx3A2 LYS 71 HG3 -0.01 -0.02 0.05 -0.04 1.46 1.43 1yx3A2 LYS 71 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.62 1yx3A2 LYS 71 HD3 0.00 -0.00 -0.04 -0.04 1.68 1.60 1yx3A2 LYS 71 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 1yx3A2 LYS 71 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95 1yx3A2 ALA 72 H -0.07 0.37 -0.39 -0.55 8.40 7.77 1yx3A2 ALA 72 HA -0.08 0.10 0.51 -0.75 4.34 4.12 1yx3A2 ALA 72 HB3 -0.05 0.02 0.06 -0.04 1.41 1.40 1yx3A2 VAL 73 H -0.16 0.61 -0.04 -0.55 8.24 8.10 1yx3A2 VAL 73 HA -0.34 0.03 0.59 -0.75 4.13 3.65 1yx3A2 VAL 73 HB -0.04 0.29 0.23 -0.04 2.12 2.56 1yx3A2 VAL 73 HG13 0.09 -0.07 0.01 -0.04 0.97 0.96 1yx3A2 VAL 73 HG23 -0.08 0.09 0.03 -0.04 0.95 0.94 1yx3A2 GLY 74 H -0.09 0.52 -0.31 -0.55 8.43 8.01 1yx3A2 GLY 74 HA2 -0.08 -0.16 0.51 -0.51 4.01 3.77 1yx3A2 GLY 74 HA3 -0.05 0.05 0.27 -0.51 4.01 3.76 1yx3A2 LYS 75 H -0.14 0.12 -1.21 -0.55 8.42 6.63 1yx3A2 LYS 75 HA -0.04 0.19 0.75 -0.75 4.32 4.46 1yx3A2 LYS 75 HB2 -0.03 0.07 -0.02 -0.04 1.87 1.84 1yx3A2 LYS 75 HB3 -0.07 0.14 0.09 -0.04 1.79 1.91 1yx3A2 LYS 75 HG2 0.02 -0.02 0.08 -0.04 1.46 1.49 1yx3A2 LYS 75 HG3 0.01 -0.02 0.10 -0.04 1.46 1.50 1yx3A2 LYS 75 HD2 0.07 -0.00 -0.01 -0.04 1.69 1.71 1yx3A2 LYS 75 HD3 0.06 -0.04 0.01 -0.04 1.68 1.66 1yx3A2 LYS 75 HE2 0.01 0.06 -0.03 -0.04 2.99 2.99 1yx3A2 LYS 75 HE3 0.04 -0.05 -0.03 -0.04 2.99 2.92 1yx3A2 LYS 76 H -0.17 0.15 -0.03 -0.55 8.42 7.81 1yx3A2 LYS 76 HA -0.05 0.20 0.72 -0.75 4.32 4.44 1yx3A2 LYS 76 HB2 -0.44 0.07 0.05 -0.04 1.87 1.51 1yx3A2 LYS 76 HB3 -0.30 -0.03 0.18 -0.04 1.79 1.60 1yx3A2 LYS 76 HG2 -0.04 -0.04 -0.16 -0.04 1.46 1.18 1yx3A2 LYS 76 HG3 0.03 0.02 0.05 -0.04 1.46 1.52 1yx3A2 LYS 76 HD2 -0.15 0.00 0.00 -0.04 1.69 1.51 1yx3A2 LYS 76 HD3 -0.13 -0.04 -0.04 -0.04 1.68 1.42 1yx3A2 LYS 76 HE2 0.20 0.01 -0.01 -0.04 2.99 3.14 1yx3A2 LYS 76 HE3 0.22 0.09 0.03 -0.04 2.99 3.29 1yx3A2 LEU 77 H -0.12 0.35 0.04 -0.55 8.37 8.09 1yx3A2 LEU 77 HA -0.07 0.17 0.39 -0.75 4.35 4.08 1yx3A2 LEU 77 HB2 -0.17 -0.01 0.11 -0.04 1.64 1.53 1yx3A2 LEU 77 HB3 -0.18 -0.03 0.17 -0.04 1.64 1.56 1yx3A2 LEU 77 HG -0.26 -0.07 0.00 -0.04 1.64 1.27 1yx3A2 LEU 77 HD13 -0.04 0.02 -0.06 -0.04 0.93 0.82 1yx3A2 LEU 77 HD23 -0.06 -0.00 0.01 -0.04 0.89 0.79 1yx3A2 GLY 78 H -0.04 0.43 -1.02 -0.55 8.43 7.25 1yx3A2 GLY 78 HA2 -0.03 0.06 0.24 -0.51 4.01 3.78 1yx3A2 GLY 78 HA3 -0.04 0.08 0.74 -0.51 4.01 4.27 1yx3A2 LYS 79 H -0.05 0.15 -0.25 -0.55 8.42 7.71 1yx3A2 LYS 79 HA -0.03 0.30 0.45 -0.75 4.32 4.28 1yx3A2 LYS 79 HB2 -0.03 -0.11 0.07 -0.04 1.87 1.76 1yx3A2 LYS 79 HB3 -0.02 0.03 0.05 -0.04 1.79 1.81 1yx3A2 LYS 79 HG2 -0.02 0.11 -0.37 -0.04 1.46 1.14 1yx3A2 LYS 79 HG3 -0.02 -0.05 -0.05 -0.04 1.46 1.30 1yx3A2 LYS 79 HD2 -0.01 -0.04 0.02 -0.04 1.69 1.62 1yx3A2 LYS 79 HD3 -0.01 -0.05 0.04 -0.04 1.68 1.62 1yx3A2 LYS 79 HE2 -0.02 0.01 0.17 -0.04 2.99 3.11 1yx3A2 LYS 79 HE3 -0.01 0.25 0.19 -0.04 2.99 3.38 1yx3A2 GLU 80 H -0.04 0.16 0.04 -0.55 8.60 8.21 1yx3A2 GLU 80 HA -0.05 0.19 0.87 -0.75 4.29 4.55 1yx3A2 GLU 80 HB2 -0.03 -0.03 0.05 -0.04 2.09 2.05 1yx3A2 GLU 80 HB3 -0.03 0.08 -0.02 -0.04 1.99 1.99 1yx3A2 GLU 80 HG2 -0.03 -0.04 0.13 -0.04 2.34 2.36 1yx3A2 GLU 80 HG3 -0.03 0.01 0.17 -0.04 2.34 2.44 1yx3A2 LYS 81 H -0.10 0.20 -0.02 -0.55 8.42 7.96 1yx3A2 LYS 81 HA -0.13 0.21 0.79 -0.75 4.32 4.44 1yx3A2 LYS 81 HB2 -0.18 0.13 -0.02 -0.04 1.87 1.76 1yx3A2 LYS 81 HB3 -0.25 -0.01 0.06 -0.04 1.79 1.55 1yx3A2 LYS 81 HG2 -0.84 -0.07 -0.26 -0.04 1.46 0.24 1yx3A2 LYS 81 HG3 -0.34 -0.01 0.04 -0.04 1.46 1.11 1yx3A2 LYS 81 HD2 -0.25 0.07 0.01 -0.04 1.69 1.48 1yx3A2 LYS 81 HD3 -0.42 0.01 0.01 -0.04 1.68 1.23 1yx3A2 LYS 81 HE2 -1.34 -0.05 -0.04 -0.04 2.99 1.52 1yx3A2 LYS 81 HE3 -0.36 -0.01 -0.01 -0.04 2.99 2.57 1yx3A2 GLY 82 H -0.13 0.22 -0.03 -0.55 8.43 7.94 1yx3A2 GLY 82 HA2 0.15 0.01 0.65 -0.51 4.01 4.31 1yx3A2 GLY 82 HA3 0.11 0.09 0.29 -0.51 4.01 3.99 1yx3A2 ASN 83 H 0.00 0.29 -0.51 -0.55 8.53 7.77 1yx3A2 ASN 83 HA -0.00 0.24 0.49 -0.75 4.76 4.73 1yx3A2 ASN 83 HB2 0.01 -0.05 -0.01 -0.04 2.88 2.79 1yx3A2 ASN 83 HB3 0.01 0.06 -0.04 -0.04 2.79 2.79 1yx3A2 ASN 83 HD21 -0.00 0.01 -0.03 -0.04 7.03 6.97 1yx3A2 ASN 83 HD22 -0.01 0.04 -0.03 -0.04 7.74 7.69 1yx3A2 SER 84 H 0.06 -0.07 -0.08 -0.55 8.46 7.82 1yx3A2 SER 84 HA 0.09 0.21 0.51 -0.75 4.49 4.54 1yx3A2 SER 84 HB2 0.10 0.18 -0.22 -0.04 3.95 3.97 1yx3A2 SER 84 HB3 0.10 -0.13 0.06 -0.04 3.93 3.92 1yx3A2 LYS 85 H 0.09 0.17 0.13 -0.55 8.42 8.26 1yx3A2 LYS 85 HA 0.14 0.15 0.24 -0.75 4.32 4.09 1yx3A2 LYS 85 HB2 0.07 -0.04 0.15 -0.04 1.87 2.01 1yx3A2 LYS 85 HB3 0.06 0.09 -0.00 -0.04 1.79 1.89 1yx3A2 LYS 85 HG2 0.06 -0.06 0.09 -0.04 1.46 1.51 1yx3A2 LYS 85 HG3 0.03 0.06 0.04 -0.04 1.46 1.56 1yx3A2 LYS 85 HD2 0.03 0.04 -0.00 -0.04 1.69 1.73 1yx3A2 LYS 85 HD3 0.06 -0.01 -0.01 -0.04 1.68 1.67 1yx3A2 LYS 85 HE2 0.02 0.02 0.00 -0.04 2.99 2.98 1yx3A2 LYS 85 HE3 0.01 0.04 -0.01 -0.04 2.99 2.99 1yx3A2 TYR 86 H 0.15 0.05 -0.11 -0.55 8.29 7.83 1yx3A2 TYR 86 HA -0.06 0.09 0.28 -0.75 4.56 4.12 1yx3A2 TYR 86 HB2 -0.05 0.20 0.09 -0.04 3.06 3.27 1yx3A2 TYR 86 HB3 -0.06 -0.13 0.07 -0.04 2.98 2.82 1yx3A2 TYR 86 HD2 -0.08 -0.01 -0.04 -0.04 7.15 6.98 1yx3A2 TYR 86 HE2 -0.08 0.01 -0.03 -0.04 6.85 6.70 1yx3A2 LEU 87 H -0.01 0.13 -0.33 -0.55 8.37 7.61 1yx3A2 LEU 87 HA -0.23 0.05 0.36 -0.75 4.35 3.78 1yx3A2 LEU 87 HB2 -0.27 0.09 0.05 -0.04 1.64 1.48 1yx3A2 LEU 87 HB3 -0.24 0.01 -0.03 -0.04 1.64 1.34 1yx3A2 LEU 87 HG -0.09 0.03 -0.03 -0.04 1.64 1.51 1yx3A2 LEU 87 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.86 1yx3A2 LEU 87 HD23 0.05 -0.01 -0.08 -0.04 0.89 0.81 1yx3A2 TYR 88 H -0.09 0.43 -0.06 -0.55 8.29 8.02 1yx3A2 TYR 88 HA 0.02 0.25 0.33 -0.75 4.56 4.41 1yx3A2 TYR 88 HB2 -0.01 -0.02 -0.01 -0.04 3.06 2.98 1yx3A2 TYR 88 HB3 -0.01 0.03 0.05 -0.04 2.98 3.01 1yx3A2 TYR 88 HD2 0.01 0.07 -0.08 -0.04 7.15 7.11 1yx3A2 TYR 88 HE2 0.01 -0.01 0.01 -0.04 6.85 6.82 1yx3A2 SER 89 H -0.02 0.24 -0.62 -0.55 8.46 7.50 1yx3A2 SER 89 HA -0.01 0.13 0.70 -0.75 4.49 4.55 1yx3A2 SER 89 HB2 -0.09 0.04 0.05 -0.04 3.95 3.91 1yx3A2 SER 89 HB3 -0.05 -0.06 -0.02 -0.04 3.93 3.75 1yx3A2 LEU 90 H -0.31 0.38 -0.03 -0.55 8.37 7.87 1yx3A2 LEU 90 HA -0.40 0.01 0.47 -0.75 4.35 3.67 1yx3A2 LEU 90 HB2 -0.85 0.05 0.16 -0.04 1.64 0.97 1yx3A2 LEU 90 HB3 -1.34 -0.09 -0.00 -0.04 1.64 0.17 1yx3A2 LEU 90 HG -0.82 0.36 0.12 -0.04 1.64 1.26 1yx3A2 LEU 90 HD13 -0.98 -0.04 -0.14 -0.04 0.93 -0.28 1yx3A2 LEU 90 HD23 -0.90 -0.04 -0.05 -0.04 0.89 -0.15 1yx3A2 PHE 91 H -0.14 0.65 -0.14 -0.55 8.34 8.16 1yx3A2 PHE 91 HA 0.09 0.22 0.79 -0.75 4.62 4.97 1yx3A2 PHE 91 HB2 -0.00 -0.08 -0.09 -0.04 3.15 2.94 1yx3A2 PHE 91 HB3 0.05 -0.05 -0.17 -0.04 3.06 2.85 1yx3A2 PHE 91 HD2 0.04 0.02 -0.01 -0.04 7.28 7.29 1yx3A2 PHE 91 HE2 0.15 -0.00 -0.08 -0.04 7.38 7.41 1yx3A2 PHE 91 HZ 0.13 -0.00 -0.04 -0.04 7.32 7.37 1yx3A2 PRO 92 HA 0.03 0.30 0.32 -0.51 4.44 4.58 1yx3A2 PRO 92 HB2 -0.31 -0.05 0.06 -0.04 2.28 1.93 1yx3A2 PRO 92 HB3 -0.14 0.04 0.07 -0.04 2.02 1.94 1yx3A2 PRO 92 HG2 0.04 0.03 0.05 -0.04 2.03 2.10 1yx3A2 PRO 92 HG3 0.00 0.13 -0.00 -0.04 2.03 2.12 1yx3A2 PRO 92 HD2 0.21 0.00 0.12 -0.04 3.68 3.97 1yx3A2 PRO 92 HD3 0.10 0.34 -0.12 -0.04 3.65 3.92 1yx3A2 TYR 93 H 0.22 0.08 -0.11 -0.55 8.29 7.93 1yx3A2 TYR 93 HA 0.06 0.12 0.41 -0.75 4.56 4.39 1yx3A2 TYR 93 HB2 0.04 -0.06 0.10 -0.04 3.06 3.10 1yx3A2 TYR 93 HB3 0.03 0.01 -0.01 -0.04 2.98 2.97 1yx3A2 TYR 93 HD2 0.04 -0.00 0.03 -0.04 7.15 7.17 1yx3A2 TYR 93 HE2 0.02 0.02 0.00 -0.04 6.85 6.86 1yx3A2 GLY 94 H 0.21 0.07 -0.19 -0.55 8.43 7.97 1yx3A2 GLY 94 HA2 0.11 0.26 0.69 -0.51 4.01 4.56 1yx3A2 GLY 94 HA3 0.06 -0.04 0.25 -0.51 4.01 3.77 1yx3A2 PRO 95 HA 0.10 0.12 0.37 -0.51 4.44 4.52 1yx3A2 PRO 95 HB2 -0.09 -0.04 0.07 -0.04 2.28 2.18 1yx3A2 PRO 95 HB3 0.05 0.03 0.04 -0.04 2.02 2.10 1yx3A2 PRO 95 HG2 -0.37 0.03 -0.01 -0.04 2.03 1.64 1yx3A2 PRO 95 HG3 -0.13 0.22 -0.21 -0.04 2.03 1.87 1yx3A2 PRO 95 HD2 0.02 0.03 0.15 -0.04 3.68 3.85 1yx3A2 PRO 95 HD3 0.13 0.38 -0.06 -0.04 3.65 4.06 1yx3A2 ALA 96 H -0.09 0.14 -0.11 -0.55 8.40 7.80 1yx3A2 ALA 96 HA -0.15 0.12 0.31 -0.75 4.34 3.87 1yx3A2 ALA 96 HB3 -0.07 0.03 -0.02 -0.04 1.41 1.32 1yx3A2 LYS 97 H -0.11 0.03 -0.36 -0.55 8.42 7.42 1yx3A2 LYS 97 HA -0.06 0.06 0.22 -0.75 4.32 3.79 1yx3A2 LYS 97 HB2 -0.03 -0.05 0.04 -0.04 1.87 1.78 1yx3A2 LYS 97 HB3 -0.07 0.07 0.07 -0.04 1.79 1.83 1yx3A2 LYS 97 HG2 -0.05 0.06 -0.18 -0.04 1.46 1.25 1yx3A2 LYS 97 HG3 0.04 -0.02 -0.02 -0.04 1.46 1.43 1yx3A2 LYS 97 HD2 0.00 0.04 -0.05 -0.04 1.69 1.64 1yx3A2 LYS 97 HD3 -0.00 -0.02 -0.04 -0.04 1.68 1.57 1yx3A2 LYS 97 HE2 -0.01 0.02 -0.06 -0.04 2.99 2.89 1yx3A2 LYS 97 HE3 -0.00 -0.06 -0.06 -0.04 2.99 2.84 1yx3A2 GLN 98 H -0.33 0.49 -0.14 -0.55 8.47 7.94 1yx3A2 GLN 98 HA -0.63 0.12 0.42 -0.75 4.36 3.52 1yx3A2 GLN 98 HB2 -0.73 0.03 0.08 -0.04 2.15 1.49 1yx3A2 GLN 98 HB3 -0.29 0.02 0.01 -0.04 2.02 1.72 1yx3A2 GLN 98 HG2 -0.06 0.08 0.06 -0.04 2.40 2.44 1yx3A2 GLN 98 HG3 0.16 -0.01 0.00 -0.04 2.39 2.51 1yx3A2 GLN 98 HE21 0.09 0.02 0.02 -0.04 6.97 7.05 1yx3A2 GLN 98 HE22 -0.08 0.05 -0.00 -0.04 7.69 7.62 1yx3A2 ALA 99 H -0.86 0.48 -0.08 -0.55 8.40 7.40 1yx3A2 ALA 99 HA -0.27 -0.00 0.29 -0.75 4.34 3.60 1yx3A2 ALA 99 HB3 -0.36 -0.00 0.03 -0.04 1.41 1.04 1yx3A2 CYS 100 H -0.26 0.51 -0.23 -0.55 8.50 7.97 1yx3A2 CYS 100 HA -0.14 0.00 0.36 -0.75 4.58 4.05 1yx3A2 CYS 100 HB2 -0.09 0.05 -0.15 -0.04 2.97 2.74 1yx3A2 CYS 100 HB3 -0.10 -0.03 0.04 -0.04 2.97 2.84 1yx3A2 ARG 101 H -0.31 0.34 -0.29 -0.55 8.46 7.65 1yx3A2 ARG 101 HA -0.43 0.05 0.29 -0.75 4.34 3.51 1yx3A2 ARG 101 HB2 -0.74 0.09 0.16 -0.04 1.90 1.37 1yx3A2 ARG 101 HB3 -0.89 0.05 0.19 -0.04 1.80 1.11 1yx3A2 ARG 101 HG2 -0.47 -0.11 -0.10 -0.04 1.67 0.95 1yx3A2 ARG 101 HG3 -1.24 0.10 0.07 -0.04 1.67 0.56 1yx3A2 ARG 101 HD2 -0.54 -0.05 -0.04 -0.04 3.22 2.54 1yx3A2 ARG 101 HD3 -0.28 0.02 0.04 -0.04 3.22 2.96 1yx3A2 PHE 102 H -0.53 0.55 -0.18 -0.55 8.34 7.63 1yx3A2 PHE 102 HA -0.01 0.03 0.30 -0.75 4.62 4.18 1yx3A2 PHE 102 HB2 -0.08 0.07 0.07 -0.04 3.15 3.17 1yx3A2 PHE 102 HB3 -0.07 -0.12 0.04 -0.04 3.06 2.87 1yx3A2 PHE 102 HD2 -0.06 -0.05 -0.12 -0.04 7.28 7.01 1yx3A2 PHE 102 HE2 0.04 0.04 -0.14 -0.04 7.38 7.28 1yx3A2 PHE 102 HZ -0.04 -0.02 0.03 -0.04 7.32 7.25 1yx3A2 ALA 103 H -0.04 0.41 -0.31 -0.55 8.40 7.92 1yx3A2 ALA 103 HA -0.43 0.02 0.50 -0.75 4.34 3.67 1yx3A2 ALA 103 HB3 -0.26 -0.00 0.07 -0.04 1.41 1.17 1yx3A2 GLY 104 H -0.06 0.37 -0.65 -0.55 8.43 7.54 1yx3A2 GLY 104 HA2 0.04 -0.08 0.29 -0.51 4.01 3.75 1yx3A2 GLY 104 HA3 -0.10 0.04 0.53 -0.51 4.01 3.97 1yx3A2 LEU 105 H -0.19 0.33 -0.25 -0.55 8.37 7.70 1yx3A2 LEU 105 HA -0.45 0.09 0.25 -0.75 4.35 3.49 1yx3A2 LEU 105 HB2 -0.17 -0.15 -0.02 -0.04 1.64 1.26 1yx3A2 LEU 105 HB3 -0.36 0.03 -0.03 -0.04 1.64 1.24 1yx3A2 LEU 105 HG -0.25 -0.03 -0.08 -0.04 1.64 1.24 1yx3A2 LEU 105 HD13 -0.10 -0.02 -0.04 -0.04 0.93 0.73 1yx3A2 LEU 105 HD23 -0.51 0.02 -0.16 -0.04 0.89 0.19 1yx3A2 PRO 106 HA -0.16 0.00 0.40 -0.51 4.44 4.17 1yx3A2 PRO 106 HB2 -0.11 0.01 -0.12 -0.04 2.28 2.02 1yx3A2 PRO 106 HB3 -0.11 -0.02 0.04 -0.04 2.02 1.89 1yx3A2 PRO 106 HG2 -0.07 0.02 0.02 -0.04 2.03 1.97 1yx3A2 PRO 106 HG3 -0.08 0.08 0.04 -0.04 2.03 2.04 1yx3A2 PRO 106 HD2 -0.48 0.05 0.11 -0.04 3.68 3.32 1yx3A2 PRO 106 HD3 -0.37 0.25 0.17 -0.04 3.65 3.66 1yx3A2 LYS 107 H -0.48 0.07 0.05 -0.55 8.42 7.50 1yx3A2 LYS 107 HA -0.17 0.13 0.26 -0.75 4.32 3.78 1yx3A2 LYS 107 HB2 -0.20 -0.03 -0.14 -0.04 1.87 1.46 1yx3A2 LYS 107 HB3 -0.59 0.06 0.03 -0.04 1.79 1.25 1yx3A2 LYS 107 HG2 -0.37 -0.02 0.09 -0.04 1.46 1.12 1yx3A2 LYS 107 HG3 -0.19 -0.06 0.04 -0.04 1.46 1.22 1yx3A2 LYS 107 HD2 -0.17 0.02 -0.06 -0.04 1.69 1.44 1yx3A2 LYS 107 HD3 -0.35 0.02 -0.02 -0.04 1.68 1.29 1yx3A2 LYS 107 HE2 -0.18 -0.01 -0.00 -0.04 2.99 2.76 1yx3A2 LYS 107 HE3 -0.12 -0.01 -0.00 -0.04 2.99 2.82 1yx3A2 PRO 108 HA -0.04 0.17 0.29 -0.51 4.44 4.35 1yx3A2 PRO 108 HB2 -0.03 -0.20 -0.00 -0.04 2.28 2.00 1yx3A2 PRO 108 HB3 -0.02 0.11 -0.25 -0.04 2.02 1.82 1yx3A2 PRO 108 HG2 -0.06 -0.01 -0.03 -0.04 2.03 1.89 1yx3A2 PRO 108 HG3 -0.06 0.15 -0.04 -0.04 2.03 2.04 1yx3A2 PRO 108 HD2 -0.07 -0.07 -0.08 -0.04 3.68 3.42 1yx3A2 PRO 108 HD3 -0.07 0.23 0.06 -0.04 3.65 3.83 1yx3A2 THR 109 H -0.06 0.73 0.03 -0.55 8.28 8.43 1yx3A2 THR 109 HA -0.04 0.13 0.35 -0.75 4.39 4.07 1yx3A2 THR 109 HB -0.02 0.01 0.05 -0.04 4.32 4.32 1yx3A2 THR 109 HG23 -0.01 0.03 -0.12 -0.04 1.22 1.08 1yx3A2 GLY 110 H -0.03 0.81 0.01 -0.55 8.43 8.67 1yx3A2 GLY 110 HA2 -0.02 -0.05 0.27 -0.51 4.01 3.70 1yx3A2 GLY 110 HA3 -0.03 0.19 0.41 -0.51 4.01 4.07 1yx3A2 CYS 111 H -0.01 0.02 -0.49 -0.55 8.50 7.47 1yx3A2 CYS 111 HA -0.00 0.24 0.65 -0.75 4.58 4.72 1yx3A2 CYS 111 HB2 -0.01 -0.04 -0.05 -0.04 2.97 2.84 1yx3A2 CYS 111 HB3 -0.00 0.04 0.07 -0.04 2.97 3.03 1yx3A2 VAL 112 H -0.01 -0.05 -0.13 -0.55 8.24 7.51 1yx3A2 VAL 112 HA 0.01 0.35 0.72 -0.75 4.13 4.45 1yx3A2 VAL 112 HB 0.00 -0.04 0.10 -0.04 2.12 2.14 1yx3A2 VAL 112 HG13 0.01 -0.00 0.05 -0.04 0.97 0.98 1yx3A2 VAL 112 HG23 0.00 0.04 -0.16 -0.04 0.95 0.79