============================================================================= 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. PHE 14 1.000 16.596 4.171 -15.714 -99.200 -91.000 TRP 19 1.040 23.119 8.788 -21.501 -99.200 -91.000 TRP6 19 1.020 22.100 9.784 -19.635 -99.200 -91.000 HIS 28 0.900 23.682 16.511 -0.456 -99.200 -91.000 TYR 48 0.840 19.076 2.258 -13.011 -99.200 -91.000 TYR 49 0.840 19.341 5.699 -6.278 -99.200 -91.000 PHE 51 1.000 13.691 10.908 -7.410 -99.200 -91.000 PHE 60 1.000 15.906 8.493 -3.572 -99.200 -91.000 HIS 64 0.900 1.054 14.650 -4.963 -99.200 -91.000 HIS 71 0.900 6.198 12.162 -12.012 -99.200 -91.000 TYR 76 0.840 27.431 11.124 -11.517 -99.200 -91.000 HIS 77 0.900 25.669 12.228 -19.868 -99.200 -91.000 HIS 79 0.900 30.162 9.344 -21.907 -99.200 -91.000 PHE 84 1.000 21.690 14.426 -18.598 -99.200 -91.000 HIS 92 0.900 0.287 15.087 -13.426 -99.200 -91.000 PHE 95 1.000 7.633 21.930 -16.540 -99.200 -91.000 HIS 98 0.900 13.502 28.673 -16.746 -99.200 -91.000 HIS 104 0.900 10.057 7.195 -23.546 -99.200 -91.000 PHE 117 1.000 10.225 14.021 -10.360 -99.200 -91.000 TYR 124 0.840 11.753 15.816 -6.249 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpeA4 MET 1 H 0.00 0.00 0.05 -0.55 8.47 7.98 2jpeA4 MET 1 HA 0.01 -0.13 0.24 -0.75 4.52 3.89 2jpeA4 MET 1 HB2 -0.00 -0.04 0.12 -0.04 2.15 2.19 2jpeA4 MET 1 HB3 -0.00 0.08 0.04 -0.04 2.03 2.10 2jpeA4 MET 1 HG2 -0.00 -0.00 0.03 -0.04 2.63 2.62 2jpeA4 MET 1 HG3 0.01 -0.04 0.05 -0.04 2.56 2.54 2jpeA4 MET 1 HE3 -0.00 0.00 0.01 -0.04 2.10 2.06 2jpeA4 ALA 2 H 0.01 0.05 0.10 -0.55 8.40 8.01 2jpeA4 ALA 2 HA 0.00 0.12 0.41 -0.75 4.34 4.11 2jpeA4 ALA 2 HB3 0.01 -0.01 0.13 -0.04 1.41 1.50 2jpeA4 ALA 3 H 0.00 0.11 0.08 -0.55 8.40 8.05 2jpeA4 ALA 3 HA 0.00 0.28 0.85 -0.75 4.34 4.72 2jpeA4 ALA 3 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 2jpeA4 ALA 4 H 0.00 0.10 -0.32 -0.55 8.40 7.64 2jpeA4 ALA 4 HA 0.01 0.04 0.28 -0.75 4.34 3.91 2jpeA4 ALA 4 HB3 0.01 0.01 -0.02 -0.04 1.41 1.36 2jpeA4 VAL 5 H 0.01 -0.07 -0.19 -0.55 8.24 7.43 2jpeA4 VAL 5 HA 0.01 0.24 0.85 -0.75 4.13 4.47 2jpeA4 VAL 5 HB 0.01 -0.11 0.01 -0.04 2.12 1.99 2jpeA4 VAL 5 HG13 0.01 -0.01 -0.04 -0.04 0.97 0.89 2jpeA4 VAL 5 HG23 0.01 0.02 -0.08 -0.04 0.95 0.86 2jpeA4 ASN 6 H 0.01 0.34 0.25 -0.55 8.53 8.59 2jpeA4 ASN 6 HA 0.02 0.21 0.52 -0.75 4.76 4.76 2jpeA4 ASN 6 HB2 0.03 -0.16 0.16 -0.04 2.88 2.87 2jpeA4 ASN 6 HB3 0.03 0.22 -0.11 -0.04 2.79 2.89 2jpeA4 ASN 6 HD21 0.02 0.07 -0.28 -0.04 7.03 6.79 2jpeA4 ASN 6 HD22 0.02 0.04 -0.08 -0.04 7.74 7.67 2jpeA4 SER 7 H 0.02 0.17 0.15 -0.55 8.46 8.26 2jpeA4 SER 7 HA 0.01 0.27 0.92 -0.75 4.49 4.94 2jpeA4 SER 7 HB2 0.02 0.05 0.13 -0.04 3.95 4.10 2jpeA4 SER 7 HB3 0.02 0.01 0.02 -0.04 3.93 3.93 2jpeA4 GLY 8 H 0.02 0.01 -0.12 -0.55 8.43 7.80 2jpeA4 GLY 8 HA2 0.02 0.04 0.28 -0.51 4.01 3.83 2jpeA4 GLY 8 HA3 0.01 0.05 0.31 -0.51 4.01 3.88 2jpeA4 SER 9 H 0.02 -0.12 -0.27 -0.55 8.46 7.55 2jpeA4 SER 9 HA 0.02 0.13 0.39 -0.75 4.49 4.27 2jpeA4 SER 9 HB2 0.02 -0.07 0.15 -0.04 3.95 4.00 2jpeA4 SER 9 HB3 0.02 -0.08 0.01 -0.04 3.93 3.84 2jpeA4 SER 10 H 0.02 0.04 0.14 -0.55 8.46 8.11 2jpeA4 SER 10 HA 0.01 0.06 0.57 -0.75 4.49 4.38 2jpeA4 SER 10 HB2 0.02 -0.00 0.12 -0.04 3.95 4.04 2jpeA4 SER 10 HB3 0.01 -0.01 0.05 -0.04 3.93 3.95 2jpeA4 LEU 11 H 0.01 0.04 0.14 -0.55 8.37 8.01 2jpeA4 LEU 11 HA 0.01 -0.02 0.35 -0.75 4.35 3.94 2jpeA4 LEU 11 HB2 0.02 0.08 -0.34 -0.04 1.64 1.36 2jpeA4 LEU 11 HB3 0.02 0.07 0.04 -0.04 1.64 1.72 2jpeA4 LEU 11 HG 0.01 -0.03 0.05 -0.04 1.64 1.63 2jpeA4 LEU 11 HD13 0.01 -0.03 -0.10 -0.04 0.93 0.78 2jpeA4 LEU 11 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.83 2jpeA4 PRO 12 HA 0.05 0.12 0.42 -0.51 4.44 4.51 2jpeA4 PRO 12 HB2 0.05 -0.13 0.17 -0.04 2.28 2.33 2jpeA4 PRO 12 HB3 0.03 0.05 0.11 -0.04 2.02 2.17 2jpeA4 PRO 12 HG2 -0.01 0.03 -0.09 -0.04 2.03 1.91 2jpeA4 PRO 12 HG3 -0.01 0.04 0.03 -0.04 2.03 2.05 2jpeA4 PRO 12 HD2 0.01 0.11 0.08 -0.04 3.68 3.84 2jpeA4 PRO 12 HD3 0.01 0.07 0.15 -0.04 3.65 3.83 2jpeA4 LEU 13 H 0.11 0.05 0.18 -0.55 8.37 8.17 2jpeA4 LEU 13 HA 0.10 0.24 0.87 -0.75 4.35 4.81 2jpeA4 LEU 13 HB2 0.15 -0.05 -0.09 -0.04 1.64 1.61 2jpeA4 LEU 13 HB3 0.10 -0.02 -0.04 -0.04 1.64 1.64 2jpeA4 LEU 13 HG 0.12 0.28 0.04 -0.04 1.64 2.03 2jpeA4 LEU 13 HD13 0.09 0.01 0.01 -0.04 0.93 1.00 2jpeA4 LEU 13 HD23 0.24 0.02 0.02 -0.04 0.89 1.13 2jpeA4 PHE 14 H 0.17 0.10 0.18 -0.55 8.34 8.25 2jpeA4 PHE 14 HA 0.01 0.14 0.42 -0.75 4.62 4.43 2jpeA4 PHE 14 HB2 0.09 0.14 -0.11 -0.04 3.15 3.23 2jpeA4 PHE 14 HB3 0.13 -0.06 -0.21 -0.04 3.06 2.89 2jpeA4 PHE 14 HD2 -0.33 -0.02 -0.24 -0.04 7.28 6.65 2jpeA4 PHE 14 HE2 -0.87 -0.06 -0.16 -0.04 7.38 6.25 2jpeA4 PHE 14 HZ -0.27 -0.06 -0.10 -0.04 7.32 6.86 2jpeA4 ASP 15 H -1.30 0.24 0.03 -0.55 8.40 6.83 2jpeA4 ASP 15 HA -0.49 0.18 1.02 -0.75 4.63 4.58 2jpeA4 ASP 15 HB2 -0.29 -0.04 -0.10 -0.04 2.71 2.23 2jpeA4 ASP 15 HB3 -0.42 0.00 0.05 -0.04 2.70 2.29 2jpeA4 CYS 16 H -0.56 0.13 0.08 -0.55 8.50 7.60 2jpeA4 CYS 16 HA -0.26 0.06 0.43 -0.75 4.58 4.05 2jpeA4 CYS 16 HB2 -0.12 0.01 0.04 -0.04 2.97 2.87 2jpeA4 CYS 16 HB3 -0.60 -0.04 0.08 -0.04 2.97 2.38 2jpeA4 PRO 17 HA -0.32 0.19 0.47 -0.51 4.44 4.26 2jpeA4 PRO 17 HB2 -1.97 -0.33 0.21 -0.04 2.28 0.15 2jpeA4 PRO 17 HB3 -0.34 0.13 0.13 -0.04 2.02 1.89 2jpeA4 PRO 17 HG2 -2.50 -0.05 -0.03 -0.04 2.03 -0.60 2jpeA4 PRO 17 HG3 -1.29 0.08 0.03 -0.04 2.03 0.81 2jpeA4 PRO 17 HD2 -0.47 0.10 0.13 -0.04 3.68 3.40 2jpeA4 PRO 17 HD3 -0.23 0.20 0.22 -0.04 3.65 3.80 2jpeA4 THR 18 H -0.32 0.09 0.18 -0.55 8.28 7.68 2jpeA4 THR 18 HA -0.14 0.32 0.90 -0.75 4.39 4.71 2jpeA4 THR 18 HB -0.05 0.02 -0.01 -0.04 4.32 4.25 2jpeA4 THR 18 HG23 0.11 -0.01 -0.06 -0.04 1.22 1.22 2jpeA4 TRP 19 H -0.87 -0.01 0.06 -0.55 7.97 6.60 2jpeA4 TRP 19 HA 0.26 0.24 0.75 -0.75 4.62 5.11 2jpeA4 TRP 19 HB2 -1.11 -0.14 0.13 -0.04 3.23 2.07 2jpeA4 TRP 19 HB3 -0.06 0.07 0.07 -0.04 3.23 3.28 2jpeA4 TRP 19 HD1 -0.10 0.02 0.04 -0.04 7.22 7.15 2jpeA4 TRP 19 HE1 -0.11 0.08 0.04 -0.04 10.20 10.16 2jpeA4 TRP 19 HE3 -0.99 -0.14 -0.27 -0.04 7.59 6.14 2jpeA4 TRP 19 HZ2 -0.12 0.06 -0.03 -0.04 7.44 7.32 2jpeA4 TRP 19 HZ3 -0.05 0.07 -0.33 -0.04 7.13 6.78 2jpeA4 TRP 19 HH2 -0.07 -0.03 -0.15 -0.04 7.19 6.90 2jpeA4 ALA 20 H -0.50 -0.01 -0.42 -0.55 8.40 6.93 2jpeA4 ALA 20 HA -0.12 0.27 0.50 -0.75 4.34 4.24 2jpeA4 ALA 20 HB3 -0.29 0.02 -0.04 -0.04 1.41 1.06 2jpeA4 GLY 21 H 0.12 0.35 0.02 -0.55 8.43 8.38 2jpeA4 GLY 21 HA2 -0.01 0.18 0.74 -0.51 4.01 4.42 2jpeA4 GLY 21 HA3 0.05 -0.04 0.30 -0.51 4.01 3.80 2jpeA4 LYS 22 H 0.11 0.22 0.05 -0.55 8.42 8.25 2jpeA4 LYS 22 HA -0.08 0.18 0.66 -0.75 4.32 4.33 2jpeA4 LYS 22 HB2 -0.01 -0.09 -0.13 -0.04 1.87 1.60 2jpeA4 LYS 22 HB3 -0.04 0.04 -0.08 -0.04 1.79 1.67 2jpeA4 LYS 22 HG2 -0.05 -0.03 -0.06 -0.04 1.46 1.29 2jpeA4 LYS 22 HG3 -0.08 0.06 0.00 -0.04 1.46 1.40 2jpeA4 LYS 22 HD2 -0.04 -0.04 -0.04 -0.04 1.69 1.53 2jpeA4 LYS 22 HD3 -0.02 0.00 -0.51 -0.04 1.68 1.11 2jpeA4 LYS 22 HE2 -0.02 -0.02 -0.09 -0.04 2.99 2.83 2jpeA4 LYS 22 HE3 -0.02 -0.02 -0.09 -0.04 2.99 2.82 2jpeA4 PRO 23 HA -0.75 0.13 0.55 -0.51 4.44 3.85 2jpeA4 PRO 23 HB2 -0.51 -0.00 0.04 -0.04 2.28 1.77 2jpeA4 PRO 23 HB3 -2.31 -0.02 0.09 -0.04 2.02 -0.26 2jpeA4 PRO 23 HG2 -0.33 -0.21 0.09 -0.04 2.03 1.54 2jpeA4 PRO 23 HG3 -0.51 -0.00 0.22 -0.04 2.03 1.69 2jpeA4 PRO 23 HD2 -0.24 0.05 -0.08 -0.04 3.68 3.37 2jpeA4 PRO 23 HD3 -0.26 0.03 -0.00 -0.04 3.65 3.38 2jpeA4 PRO 24 HA -0.03 0.16 0.49 -0.51 4.44 4.55 2jpeA4 PRO 24 HB2 0.02 0.04 -0.09 -0.04 2.28 2.21 2jpeA4 PRO 24 HB3 0.02 0.03 0.07 -0.04 2.02 2.10 2jpeA4 PRO 24 HG2 0.08 0.03 -0.02 -0.04 2.03 2.08 2jpeA4 PRO 24 HG3 0.10 0.06 0.05 -0.04 2.03 2.20 2jpeA4 PRO 24 HD2 -0.01 0.04 0.16 -0.04 3.68 3.84 2jpeA4 PRO 24 HD3 0.11 0.18 0.24 -0.04 3.65 4.14 2jpeA4 PRO 25 HA -0.01 0.11 0.60 -0.51 4.44 4.63 2jpeA4 PRO 25 HB2 -0.00 -0.00 0.25 -0.04 2.28 2.49 2jpeA4 PRO 25 HB3 -0.01 0.06 0.16 -0.04 2.02 2.19 2jpeA4 PRO 25 HG2 -0.00 0.01 0.13 -0.04 2.03 2.13 2jpeA4 PRO 25 HG3 -0.01 0.04 0.11 -0.04 2.03 2.13 2jpeA4 PRO 25 HD2 0.00 0.09 0.12 -0.04 3.68 3.85 2jpeA4 PRO 25 HD3 -0.02 0.15 0.20 -0.04 3.65 3.95 2jpeA4 GLY 26 H 0.02 0.39 0.22 -0.55 8.43 8.52 2jpeA4 GLY 26 HA2 0.04 0.05 0.43 -0.51 4.01 4.01 2jpeA4 GLY 26 HA3 0.04 0.12 0.33 -0.51 4.01 4.00 2jpeA4 LEU 27 H 0.07 0.15 0.29 -0.55 8.37 8.34 2jpeA4 LEU 27 HA 0.17 0.13 0.98 -0.75 4.35 4.87 2jpeA4 LEU 27 HB2 0.05 -0.05 -0.12 -0.04 1.64 1.48 2jpeA4 LEU 27 HB3 0.11 0.03 0.04 -0.04 1.64 1.79 2jpeA4 LEU 27 HG 0.07 -0.05 -0.38 -0.04 1.64 1.24 2jpeA4 LEU 27 HD13 0.13 0.01 -0.05 -0.04 0.93 0.98 2jpeA4 LEU 27 HD23 0.13 0.05 0.01 -0.04 0.89 1.05 2jpeA4 HIS 28 H 0.06 0.50 0.09 -0.55 8.41 8.52 2jpeA4 HIS 28 HA 0.09 -0.35 0.58 -0.75 4.63 4.20 2jpeA4 HIS 28 HB2 0.05 0.27 0.26 -0.04 3.26 3.81 2jpeA4 HIS 28 HB3 0.04 0.16 0.00 -0.04 3.20 3.36 2jpeA4 HIS 28 HD2 0.04 -0.24 -0.36 -0.04 6.97 6.37 2jpeA4 HIS 28 HE1 0.02 0.01 -0.06 -0.04 7.75 7.68 2jpeA4 LEU 29 H 0.16 0.18 -0.23 -0.55 8.37 7.93 2jpeA4 LEU 29 HA -0.00 0.14 0.68 -0.75 4.35 4.41 2jpeA4 LEU 29 HB2 0.23 -0.05 -0.21 -0.04 1.64 1.57 2jpeA4 LEU 29 HB3 0.13 0.01 -0.01 -0.04 1.64 1.73 2jpeA4 LEU 29 HG 0.17 -0.01 -0.19 -0.04 1.64 1.57 2jpeA4 LEU 29 HD13 0.32 -0.00 -0.12 -0.04 0.93 1.09 2jpeA4 LEU 29 HD23 0.07 0.01 -0.12 -0.04 0.89 0.81 2jpeA4 ASP 30 H 0.01 0.25 0.12 -0.55 8.40 8.23 2jpeA4 ASP 30 HA 0.01 0.05 0.67 -0.75 4.63 4.60 2jpeA4 ASP 30 HB2 0.02 -0.00 0.05 -0.04 2.71 2.73 2jpeA4 ASP 30 HB3 0.03 -0.02 0.20 -0.04 2.70 2.87 2jpeA4 VAL 31 H 0.02 0.57 0.35 -0.55 8.24 8.63 2jpeA4 VAL 31 HA 0.16 0.08 0.72 -0.75 4.13 4.34 2jpeA4 VAL 31 HB -0.01 -0.11 0.06 -0.04 2.12 2.02 2jpeA4 VAL 31 HG13 0.16 0.01 -0.08 -0.04 0.97 1.02 2jpeA4 VAL 31 HG23 -0.25 0.04 -0.28 -0.04 0.95 0.42 2jpeA4 VAL 32 H 0.13 0.07 0.05 -0.55 8.24 7.94 2jpeA4 VAL 32 HA 0.04 0.18 0.94 -0.75 4.13 4.54 2jpeA4 VAL 32 HB 0.04 0.13 -0.05 -0.04 2.12 2.20 2jpeA4 VAL 32 HG13 0.02 -0.04 -0.38 -0.04 0.97 0.53 2jpeA4 VAL 32 HG23 0.05 0.13 -0.41 -0.04 0.95 0.68 2jpeA4 LYS 33 H 0.02 0.45 0.22 -0.55 8.42 8.55 2jpeA4 LYS 33 HA 0.02 0.10 0.58 -0.75 4.32 4.27 2jpeA4 LYS 33 HB2 0.01 0.04 0.11 -0.04 1.87 1.99 2jpeA4 LYS 33 HB3 0.01 -0.01 0.09 -0.04 1.79 1.84 2jpeA4 LYS 33 HG2 0.01 -0.10 0.06 -0.04 1.46 1.39 2jpeA4 LYS 33 HG3 0.00 0.03 -0.20 -0.04 1.46 1.25 2jpeA4 LYS 33 HD2 0.00 0.01 -0.00 -0.04 1.69 1.66 2jpeA4 LYS 33 HD3 0.00 0.01 -0.03 -0.04 1.68 1.62 2jpeA4 LYS 33 HE2 -0.00 0.00 -0.04 -0.04 2.99 2.91 2jpeA4 LYS 33 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.94 2jpeA4 GLY 34 H 0.02 -0.10 -0.29 -0.55 8.43 7.50 2jpeA4 GLY 34 HA2 0.00 0.20 0.29 -0.51 4.01 3.99 2jpeA4 GLY 34 HA3 0.00 0.09 0.40 -0.51 4.01 3.99 2jpeA4 ASP 35 H 0.01 0.14 0.04 -0.55 8.40 8.04 2jpeA4 ASP 35 HA 0.01 0.28 0.85 -0.75 4.63 5.02 2jpeA4 ASP 35 HB2 0.00 -0.02 0.02 -0.04 2.71 2.68 2jpeA4 ASP 35 HB3 0.01 0.02 0.20 -0.04 2.70 2.88 2jpeA4 LYS 36 H 0.01 -0.04 -0.00 -0.55 8.42 7.84 2jpeA4 LYS 36 HA 0.01 0.19 0.75 -0.75 4.32 4.52 2jpeA4 LYS 36 HB2 0.01 0.14 -0.02 -0.04 1.87 1.96 2jpeA4 LYS 36 HB3 0.01 -0.12 -0.04 -0.04 1.79 1.59 2jpeA4 LYS 36 HG2 0.01 -0.08 -0.34 -0.04 1.46 1.01 2jpeA4 LYS 36 HG3 0.01 0.11 -0.11 -0.04 1.46 1.43 2jpeA4 LYS 36 HD2 0.00 0.05 -0.03 -0.04 1.69 1.67 2jpeA4 LYS 36 HD3 0.00 -0.00 -0.03 -0.04 1.68 1.61 2jpeA4 LYS 36 HE2 0.00 -0.05 -0.05 -0.04 2.99 2.85 2jpeA4 LYS 36 HE3 0.00 -0.01 -0.07 -0.04 2.99 2.87 2jpeA4 LEU 37 H 0.01 0.19 0.10 -0.55 8.37 8.13 2jpeA4 LEU 37 HA 0.02 0.10 0.62 -0.75 4.35 4.34 2jpeA4 LEU 37 HB2 0.02 -0.01 0.12 -0.04 1.64 1.73 2jpeA4 LEU 37 HB3 0.02 0.02 0.08 -0.04 1.64 1.71 2jpeA4 LEU 37 HG 0.03 -0.00 -0.02 -0.04 1.64 1.61 2jpeA4 LEU 37 HD13 0.02 0.02 -0.25 -0.04 0.93 0.67 2jpeA4 LEU 37 HD23 0.03 -0.04 0.01 -0.04 0.89 0.86 2jpeA4 ILE 38 H 0.02 0.50 0.37 -0.55 8.25 8.59 2jpeA4 ILE 38 HA 0.00 0.13 0.64 -0.75 4.18 4.20 2jpeA4 ILE 38 HB 0.02 -0.12 0.03 -0.04 1.89 1.77 2jpeA4 ILE 38 HG12 0.03 -0.17 -0.03 -0.04 1.49 1.28 2jpeA4 ILE 38 HG13 0.02 0.03 -0.07 -0.04 1.21 1.15 2jpeA4 ILE 38 HG23 -0.01 0.01 -0.06 -0.04 0.93 0.84 2jpeA4 ILE 38 HD13 0.01 -0.03 -0.16 -0.04 0.88 0.66 2jpeA4 GLU 39 H -0.01 0.11 0.20 -0.55 8.60 8.35 2jpeA4 GLU 39 HA -0.03 0.26 0.77 -0.75 4.29 4.54 2jpeA4 GLU 39 HB2 -0.07 0.04 0.12 -0.04 2.09 2.13 2jpeA4 GLU 39 HB3 -0.05 0.02 -0.19 -0.04 1.99 1.72 2jpeA4 GLU 39 HG2 -0.07 -0.13 -0.14 -0.04 2.34 1.96 2jpeA4 GLU 39 HG3 -0.11 0.04 -0.47 -0.04 2.34 1.76 2jpeA4 LYS 40 H -0.05 0.27 0.17 -0.55 8.42 8.25 2jpeA4 LYS 40 HA 0.01 0.10 0.92 -0.75 4.32 4.61 2jpeA4 LYS 40 HB2 0.03 -0.03 -0.11 -0.04 1.87 1.72 2jpeA4 LYS 40 HB3 0.03 0.00 -0.03 -0.04 1.79 1.75 2jpeA4 LYS 40 HG2 0.22 0.22 0.18 -0.04 1.46 2.04 2jpeA4 LYS 40 HG3 0.12 -0.03 0.19 -0.04 1.46 1.70 2jpeA4 LYS 40 HD2 0.09 -0.02 -0.04 -0.04 1.69 1.68 2jpeA4 LYS 40 HD3 0.32 0.01 -0.01 -0.04 1.68 1.95 2jpeA4 LYS 40 HE2 0.06 -0.01 -0.06 -0.04 2.99 2.94 2jpeA4 LYS 40 HE3 0.03 -0.04 -0.05 -0.04 2.99 2.89 2jpeA4 LEU 41 H 0.06 0.49 -0.11 -0.55 8.37 8.27 2jpeA4 LEU 41 HA -0.06 0.22 0.77 -0.75 4.35 4.53 2jpeA4 LEU 41 HB2 0.23 -0.08 -0.14 -0.04 1.64 1.60 2jpeA4 LEU 41 HB3 -0.10 0.04 0.07 -0.04 1.64 1.61 2jpeA4 LEU 41 HG -0.14 -0.14 -0.76 -0.04 1.64 0.55 2jpeA4 LEU 41 HD13 -0.21 -0.01 -0.17 -0.04 0.93 0.50 2jpeA4 LEU 41 HD23 -0.55 0.06 -0.10 -0.04 0.89 0.25 2jpeA4 ILE 42 H 0.20 0.23 0.17 -0.55 8.25 8.30 2jpeA4 ILE 42 HA 0.19 0.18 1.10 -0.75 4.18 4.89 2jpeA4 ILE 42 HB 0.12 0.02 0.08 -0.04 1.89 2.07 2jpeA4 ILE 42 HG12 0.04 0.06 -0.02 -0.04 1.49 1.53 2jpeA4 ILE 42 HG13 0.09 0.12 0.04 -0.04 1.21 1.41 2jpeA4 ILE 42 HG23 0.10 0.04 -0.10 -0.04 0.93 0.93 2jpeA4 ILE 42 HD13 0.05 0.04 -0.37 -0.04 0.88 0.56 2jpeA4 ILE 43 H 0.15 0.27 -0.01 -0.55 8.25 8.10 2jpeA4 ILE 43 HA 0.24 0.14 0.67 -0.75 4.18 4.47 2jpeA4 ILE 43 HB 0.15 0.05 0.04 -0.04 1.89 2.09 2jpeA4 ILE 43 HG12 0.13 0.02 -0.41 -0.04 1.49 1.18 2jpeA4 ILE 43 HG13 0.13 -0.08 -0.30 -0.04 1.21 0.92 2jpeA4 ILE 43 HG23 0.22 -0.01 -0.25 -0.04 0.93 0.85 2jpeA4 ILE 43 HD13 0.14 0.06 -0.18 -0.04 0.88 0.86 2jpeA4 ASP 44 H 0.07 0.07 -0.03 -0.55 8.40 7.96 2jpeA4 ASP 44 HA -0.12 0.31 0.83 -0.75 4.63 4.89 2jpeA4 ASP 44 HB2 -0.03 0.26 0.18 -0.04 2.71 3.07 2jpeA4 ASP 44 HB3 0.02 -0.18 0.20 -0.04 2.70 2.69 2jpeA4 GLU 45 H -0.10 0.02 -0.40 -0.55 8.60 7.57 2jpeA4 GLU 45 HA -0.07 0.26 0.83 -0.75 4.29 4.56 2jpeA4 GLU 45 HB2 -0.02 -0.04 -0.07 -0.04 2.09 1.91 2jpeA4 GLU 45 HB3 -0.02 0.05 0.02 -0.04 1.99 2.00 2jpeA4 GLU 45 HG2 0.02 0.17 -0.84 -0.04 2.34 1.65 2jpeA4 GLU 45 HG3 0.11 -0.13 -0.34 -0.04 2.34 1.93 2jpeA4 LYS 46 H -0.31 -0.07 0.01 -0.55 8.42 7.50 2jpeA4 LYS 46 HA -0.24 0.32 0.93 -0.75 4.32 4.58 2jpeA4 LYS 46 HB2 -0.58 -0.15 0.20 -0.04 1.87 1.30 2jpeA4 LYS 46 HB3 -0.45 0.09 0.01 -0.04 1.79 1.40 2jpeA4 LYS 46 HG2 -2.19 0.07 -0.07 -0.04 1.46 -0.77 2jpeA4 LYS 46 HG3 -1.05 -0.08 -0.04 -0.04 1.46 0.25 2jpeA4 LYS 46 HD2 -0.61 -0.08 -0.54 -0.04 1.69 0.41 2jpeA4 LYS 46 HD3 -1.59 -0.04 -0.39 -0.04 1.68 -0.39 2jpeA4 LYS 46 HE2 -0.31 -0.07 -0.11 -0.04 2.99 2.46 2jpeA4 LYS 46 HE3 -0.29 0.12 -0.15 -0.04 2.99 2.63 2jpeA4 LYS 47 H -0.23 0.13 0.21 -0.55 8.42 7.98 2jpeA4 LYS 47 HA -0.03 0.23 0.93 -0.75 4.32 4.69 2jpeA4 LYS 47 HB2 0.06 -0.09 -0.00 -0.04 1.87 1.80 2jpeA4 LYS 47 HB3 -0.04 0.15 0.07 -0.04 1.79 1.93 2jpeA4 LYS 47 HG2 0.04 -0.13 -0.22 -0.04 1.46 1.10 2jpeA4 LYS 47 HG3 -0.00 0.07 -0.14 -0.04 1.46 1.35 2jpeA4 LYS 47 HD2 0.06 -0.11 0.04 -0.04 1.69 1.64 2jpeA4 LYS 47 HD3 0.23 -0.01 -0.06 -0.04 1.68 1.80 2jpeA4 LYS 47 HE2 -0.00 0.13 0.00 -0.04 2.99 3.07 2jpeA4 LYS 47 HE3 -0.07 -0.08 0.08 -0.04 2.99 2.89 2jpeA4 TYR 48 H -0.37 0.06 0.06 -0.55 8.29 7.49 2jpeA4 TYR 48 HA -0.14 0.12 0.58 -0.75 4.56 4.37 2jpeA4 TYR 48 HB2 -0.11 0.10 0.18 -0.04 3.06 3.18 2jpeA4 TYR 48 HB3 -0.08 -0.05 -0.37 -0.04 2.98 2.45 2jpeA4 TYR 48 HD2 -0.57 0.14 -0.19 -0.04 7.15 6.49 2jpeA4 TYR 48 HE2 -0.05 0.01 -0.08 -0.04 6.85 6.69 2jpeA4 TYR 49 H -0.03 0.27 0.13 -0.55 8.29 8.11 2jpeA4 TYR 49 HA -0.48 0.25 0.96 -0.75 4.56 4.53 2jpeA4 TYR 49 HB2 -0.25 -0.02 0.06 -0.04 3.06 2.81 2jpeA4 TYR 49 HB3 -0.53 0.03 0.22 -0.04 2.98 2.65 2jpeA4 TYR 49 HD2 -0.36 0.01 0.07 -0.04 7.15 6.83 2jpeA4 TYR 49 HE2 -0.17 0.05 -0.01 -0.04 6.85 6.69 2jpeA4 LEU 50 H -0.25 0.09 0.29 -0.55 8.37 7.96 2jpeA4 LEU 50 HA 0.06 0.28 1.10 -0.75 4.35 5.03 2jpeA4 LEU 50 HB2 -0.04 -0.38 0.24 -0.04 1.64 1.43 2jpeA4 LEU 50 HB3 0.07 0.03 0.20 -0.04 1.64 1.90 2jpeA4 LEU 50 HG 0.02 0.17 -0.19 -0.04 1.64 1.59 2jpeA4 LEU 50 HD13 0.08 0.01 -0.07 -0.04 0.93 0.91 2jpeA4 LEU 50 HD23 0.18 0.05 -0.23 -0.04 0.89 0.85 2jpeA4 PHE 51 H 0.24 0.53 0.20 -0.55 8.34 8.75 2jpeA4 PHE 51 HA 0.11 -0.04 0.41 -0.75 4.62 4.34 2jpeA4 PHE 51 HB2 0.33 -0.01 -0.49 -0.04 3.15 2.95 2jpeA4 PHE 51 HB3 0.37 -0.03 -0.10 -0.04 3.06 3.26 2jpeA4 PHE 51 HD2 0.03 -0.10 -0.28 -0.04 7.28 6.88 2jpeA4 PHE 51 HE2 -0.14 -0.00 -0.11 -0.04 7.38 7.08 2jpeA4 PHE 51 HZ 0.07 -0.01 -0.10 -0.04 7.32 7.24 2jpeA4 GLY 52 H 0.16 0.13 -0.15 -0.55 8.43 8.03 2jpeA4 GLY 52 HA2 0.31 0.00 0.69 -0.51 4.01 4.50 2jpeA4 GLY 52 HA3 0.21 0.34 0.34 -0.51 4.01 4.38 2jpeA4 ARG 53 H 0.11 0.34 0.30 -0.55 8.46 8.65 2jpeA4 ARG 53 HA 0.07 -0.10 0.68 -0.75 4.34 4.24 2jpeA4 ARG 53 HB2 0.07 0.06 -0.12 -0.04 1.90 1.86 2jpeA4 ARG 53 HB3 0.08 -0.04 0.05 -0.04 1.80 1.85 2jpeA4 ARG 53 HG2 0.15 0.11 -0.81 -0.04 1.67 1.09 2jpeA4 ARG 53 HG3 0.13 0.00 -0.88 -0.04 1.67 0.88 2jpeA4 ARG 53 HD2 0.12 0.16 -0.16 -0.04 3.22 3.30 2jpeA4 ARG 53 HD3 0.14 0.13 -0.78 -0.04 3.22 2.67 2jpeA4 ASN 54 H 0.07 0.06 0.29 -0.55 8.53 8.41 2jpeA4 ASN 54 HA 0.03 0.23 0.67 -0.75 4.76 4.94 2jpeA4 ASN 54 HB2 0.06 -0.07 0.27 -0.04 2.88 3.09 2jpeA4 ASN 54 HB3 0.05 -0.06 0.14 -0.04 2.79 2.88 2jpeA4 ASN 54 HD21 0.03 -0.25 0.06 -0.04 7.03 6.83 2jpeA4 ASN 54 HD22 0.02 0.09 0.04 -0.04 7.74 7.85 2jpeA4 PRO 55 HA 0.01 0.25 0.41 -0.51 4.44 4.60 2jpeA4 PRO 55 HB2 -0.00 0.03 -0.04 -0.04 2.28 2.23 2jpeA4 PRO 55 HB3 -0.01 0.08 -0.08 -0.04 2.02 1.97 2jpeA4 PRO 55 HG2 0.00 0.01 0.05 -0.04 2.03 2.05 2jpeA4 PRO 55 HG3 -0.01 0.06 0.05 -0.04 2.03 2.09 2jpeA4 PRO 55 HD2 0.02 -0.01 0.28 -0.04 3.68 3.93 2jpeA4 PRO 55 HD3 0.02 0.51 0.49 -0.04 3.65 4.62 2jpeA4 ASP 56 H 0.02 0.06 -0.16 -0.55 8.40 7.78 2jpeA4 ASP 56 HA 0.02 0.09 0.27 -0.75 4.63 4.26 2jpeA4 ASP 56 HB2 0.02 0.01 0.06 -0.04 2.71 2.75 2jpeA4 ASP 56 HB3 0.03 -0.04 -0.04 -0.04 2.70 2.60 2jpeA4 LEU 57 H 0.04 -0.01 -0.79 -0.55 8.37 7.06 2jpeA4 LEU 57 HA 0.05 0.19 0.90 -0.75 4.35 4.75 2jpeA4 LEU 57 HB2 0.07 0.01 -0.06 -0.04 1.64 1.62 2jpeA4 LEU 57 HB3 0.07 0.02 -0.01 -0.04 1.64 1.68 2jpeA4 LEU 57 HG 0.05 -0.12 -0.15 -0.04 1.64 1.37 2jpeA4 LEU 57 HD13 0.06 0.01 -0.05 -0.04 0.93 0.90 2jpeA4 LEU 57 HD23 0.04 0.05 -0.26 -0.04 0.89 0.67 2jpeA4 CYS 58 H 0.04 0.45 0.24 -0.55 8.50 8.69 2jpeA4 CYS 58 HA 0.03 0.11 0.71 -0.75 4.58 4.68 2jpeA4 CYS 58 HB2 0.03 0.17 -0.04 -0.04 2.97 3.09 2jpeA4 CYS 58 HB3 -0.01 -0.30 -0.01 -0.04 2.97 2.61 2jpeA4 ASP 59 H -0.13 -0.10 0.19 -0.55 8.40 7.81 2jpeA4 ASP 59 HA -0.04 0.28 0.76 -0.75 4.63 4.88 2jpeA4 ASP 59 HB2 -0.21 -0.16 0.21 -0.04 2.71 2.51 2jpeA4 ASP 59 HB3 -0.61 0.01 -0.02 -0.04 2.70 2.04 2jpeA4 PHE 60 H -0.19 -0.10 -0.03 -0.55 8.34 7.46 2jpeA4 PHE 60 HA -0.30 0.30 0.81 -0.75 4.62 4.67 2jpeA4 PHE 60 HB2 -0.97 0.11 0.05 -0.04 3.15 2.30 2jpeA4 PHE 60 HB3 -0.56 -0.10 0.04 -0.04 3.06 2.41 2jpeA4 PHE 60 HD2 -0.70 0.04 -0.41 -0.04 7.28 6.18 2jpeA4 PHE 60 HE2 -0.31 -0.01 -0.06 -0.04 7.38 6.96 2jpeA4 PHE 60 HZ -0.25 0.02 0.08 -0.04 7.32 7.14 2jpeA4 THR 61 H -0.10 0.27 -0.01 -0.55 8.28 7.89 2jpeA4 THR 61 HA 0.04 -0.07 0.35 -0.75 4.39 3.96 2jpeA4 THR 61 HB -0.00 -0.04 -0.00 -0.04 4.32 4.23 2jpeA4 THR 61 HG23 -0.01 0.01 -0.28 -0.04 1.22 0.90 2jpeA4 ILE 62 H 0.11 0.54 0.00 -0.55 8.25 8.36 2jpeA4 ILE 62 HA 0.11 0.06 0.43 -0.75 4.18 4.02 2jpeA4 ILE 62 HB 0.13 0.14 0.14 -0.04 1.89 2.26 2jpeA4 ILE 62 HG12 0.16 -0.02 -0.11 -0.04 1.49 1.48 2jpeA4 ILE 62 HG13 0.21 -0.08 -0.02 -0.04 1.21 1.27 2jpeA4 ILE 62 HG23 0.01 -0.02 -0.02 -0.04 0.93 0.85 2jpeA4 ILE 62 HD13 0.02 0.01 -0.11 -0.04 0.88 0.76 2jpeA4 ASP 63 H 0.07 0.04 -0.13 -0.55 8.40 7.83 2jpeA4 ASP 63 HA 0.03 0.01 0.27 -0.75 4.63 4.18 2jpeA4 ASP 63 HB2 -0.01 0.02 -0.16 -0.04 2.71 2.52 2jpeA4 ASP 63 HB3 0.01 0.27 0.13 -0.04 2.70 3.07 2jpeA4 HIS 64 H 0.14 0.22 -0.01 -0.55 8.41 8.21 2jpeA4 HIS 64 HA 0.04 0.15 0.57 -0.75 4.63 4.64 2jpeA4 HIS 64 HB2 0.04 0.15 -0.47 -0.04 3.26 2.94 2jpeA4 HIS 64 HB3 0.09 -0.23 -0.08 -0.04 3.20 2.94 2jpeA4 HIS 64 HD2 0.00 -0.00 -0.03 -0.04 6.97 6.89 2jpeA4 HIS 64 HE1 0.02 0.08 0.03 -0.04 7.75 7.83 2jpeA4 GLN 65 H 0.28 0.18 0.11 -0.55 8.47 8.50 2jpeA4 GLN 65 HA 0.12 0.12 0.44 -0.75 4.36 4.29 2jpeA4 GLN 65 HB2 0.09 0.06 0.06 -0.04 2.15 2.32 2jpeA4 GLN 65 HB3 0.09 -0.01 0.10 -0.04 2.02 2.16 2jpeA4 GLN 65 HG2 0.23 -0.18 0.10 -0.04 2.40 2.51 2jpeA4 GLN 65 HG3 0.13 0.10 -0.29 -0.04 2.39 2.30 2jpeA4 GLN 65 HE21 0.07 0.03 -0.05 -0.04 6.97 6.98 2jpeA4 GLN 65 HE22 0.05 0.02 -0.01 -0.04 7.69 7.70 2jpeA4 SER 66 H 0.29 -0.03 -0.04 -0.55 8.46 8.13 2jpeA4 SER 66 HA 0.14 0.12 0.37 -0.75 4.49 4.37 2jpeA4 SER 66 HB2 -0.26 -0.12 0.11 -0.04 3.95 3.63 2jpeA4 SER 66 HB3 0.19 -0.04 -0.04 -0.04 3.93 4.00 2jpeA4 CYS 67 H 0.16 -0.12 -0.29 -0.55 8.50 7.70 2jpeA4 CYS 67 HA 0.40 -0.05 0.33 -0.75 4.58 4.50 2jpeA4 CYS 67 HB2 0.25 0.16 -0.05 -0.04 2.97 3.29 2jpeA4 CYS 67 HB3 0.47 -0.08 0.19 -0.04 2.97 3.51 2jpeA4 SER 68 H 0.27 0.05 0.21 -0.55 8.46 8.44 2jpeA4 SER 68 HA 0.10 0.36 0.87 -0.75 4.49 5.07 2jpeA4 SER 68 HB2 0.02 0.13 -0.06 -0.04 3.95 4.00 2jpeA4 SER 68 HB3 0.06 0.00 -0.09 -0.04 3.93 3.86 2jpeA4 ARG 69 H 0.08 0.29 0.14 -0.55 8.46 8.42 2jpeA4 ARG 69 HA 0.09 -0.25 0.48 -0.75 4.34 3.90 2jpeA4 ARG 69 HB2 0.07 0.09 0.15 -0.04 1.90 2.17 2jpeA4 ARG 69 HB3 0.07 0.05 0.06 -0.04 1.80 1.94 2jpeA4 ARG 69 HG2 0.05 0.06 0.08 -0.04 1.67 1.82 2jpeA4 ARG 69 HG3 0.06 -0.09 0.14 -0.04 1.67 1.74 2jpeA4 ARG 69 HD2 0.05 -0.00 0.12 -0.04 3.22 3.35 2jpeA4 ARG 69 HD3 0.05 0.06 0.10 -0.04 3.22 3.39 2jpeA4 VAL 70 H 0.11 0.18 -0.34 -0.55 8.24 7.64 2jpeA4 VAL 70 HA 0.18 0.06 0.84 -0.75 4.13 4.46 2jpeA4 VAL 70 HB 0.12 0.11 0.16 -0.04 2.12 2.47 2jpeA4 VAL 70 HG13 0.18 -0.01 -0.00 -0.04 0.97 1.10 2jpeA4 VAL 70 HG23 0.10 -0.01 -0.15 -0.04 0.95 0.85 2jpeA4 HIS 71 H 0.32 0.18 0.12 -0.55 8.41 8.49 2jpeA4 HIS 71 HA 0.14 -0.02 0.44 -0.75 4.63 4.44 2jpeA4 HIS 71 HB2 0.24 -0.27 0.31 -0.04 3.26 3.50 2jpeA4 HIS 71 HB3 0.41 0.25 0.25 -0.04 3.20 4.06 2jpeA4 HIS 71 HD2 0.06 0.10 -0.46 -0.04 6.97 6.62 2jpeA4 HIS 71 HE1 0.26 -0.12 0.10 -0.04 7.75 7.94 2jpeA4 ALA 72 H 0.46 0.67 0.12 -0.55 8.40 9.10 2jpeA4 ALA 72 HA 0.22 0.01 0.60 -0.75 4.34 4.42 2jpeA4 ALA 72 HB3 0.20 -0.01 -0.10 -0.04 1.41 1.46 2jpeA4 ALA 73 H 0.25 0.51 0.25 -0.55 8.40 8.86 2jpeA4 ALA 73 HA 0.25 -0.11 0.59 -0.75 4.34 4.32 2jpeA4 ALA 73 HB3 -0.03 0.07 0.07 -0.04 1.41 1.48 2jpeA4 LEU 74 H 0.18 0.09 -0.14 -0.55 8.37 7.95 2jpeA4 LEU 74 HA 0.27 0.39 1.00 -0.75 4.35 5.24 2jpeA4 LEU 74 HB2 0.37 -0.00 -0.05 -0.04 1.64 1.91 2jpeA4 LEU 74 HB3 0.26 -0.13 0.02 -0.04 1.64 1.75 2jpeA4 LEU 74 HG 0.26 0.14 0.10 -0.04 1.64 2.09 2jpeA4 LEU 74 HD13 0.25 0.01 -0.11 -0.04 0.93 1.03 2jpeA4 LEU 74 HD23 0.21 -0.07 -0.34 -0.04 0.89 0.65 2jpeA4 VAL 75 H 0.34 0.46 0.30 -0.55 8.24 8.79 2jpeA4 VAL 75 HA 0.16 0.21 0.85 -0.75 4.13 4.60 2jpeA4 VAL 75 HB 0.46 -0.10 -0.04 -0.04 2.12 2.40 2jpeA4 VAL 75 HG13 -0.72 0.01 -0.16 -0.04 0.97 0.06 2jpeA4 VAL 75 HG23 0.24 0.03 -0.25 -0.04 0.95 0.93 2jpeA4 TYR 76 H 0.24 0.72 0.18 -0.55 8.29 8.88 2jpeA4 TYR 76 HA 0.28 0.11 0.96 -0.75 4.56 5.15 2jpeA4 TYR 76 HB2 0.08 -0.06 0.07 -0.04 3.06 3.10 2jpeA4 TYR 76 HB3 0.05 -0.06 0.25 -0.04 2.98 3.18 2jpeA4 TYR 76 HD2 0.08 -0.19 -0.19 -0.04 7.15 6.81 2jpeA4 TYR 76 HE2 0.06 -0.01 -0.16 -0.04 6.85 6.70 2jpeA4 HIS 77 H 0.36 0.29 0.11 -0.55 8.41 8.62 2jpeA4 HIS 77 HA 0.51 0.12 0.29 -0.75 4.63 4.79 2jpeA4 HIS 77 HB2 0.59 0.09 -0.09 -0.04 3.26 3.81 2jpeA4 HIS 77 HB3 0.17 -0.28 -0.05 -0.04 3.20 3.00 2jpeA4 HIS 77 HD2 0.22 -0.42 0.15 -0.04 6.97 6.87 2jpeA4 HIS 77 HE1 -0.99 0.04 -0.03 -0.04 7.75 6.72 2jpeA4 LYS 78 H 0.09 0.27 0.34 -0.55 8.42 8.57 2jpeA4 LYS 78 HA 0.04 0.25 0.99 -0.75 4.32 4.84 2jpeA4 LYS 78 HB2 -0.07 0.00 0.02 -0.04 1.87 1.78 2jpeA4 LYS 78 HB3 -0.04 -0.01 -0.19 -0.04 1.79 1.51 2jpeA4 LYS 78 HG2 -0.71 -0.12 0.19 -0.04 1.46 0.79 2jpeA4 LYS 78 HG3 -0.84 -0.02 -0.15 -0.04 1.46 0.41 2jpeA4 LYS 78 HD2 -0.14 0.15 -0.92 -0.04 1.69 0.73 2jpeA4 LYS 78 HD3 -0.26 0.01 -0.10 -0.04 1.68 1.29 2jpeA4 LYS 78 HE2 -0.09 -0.04 -0.06 -0.04 2.99 2.75 2jpeA4 LYS 78 HE3 -0.10 -0.09 -0.08 -0.04 2.99 2.68 2jpeA4 HIS 79 H 0.14 0.10 0.23 -0.55 8.41 8.34 2jpeA4 HIS 79 HA 0.12 0.19 0.50 -0.75 4.63 4.69 2jpeA4 HIS 79 HB2 0.26 -0.02 0.04 -0.04 3.26 3.50 2jpeA4 HIS 79 HB3 0.12 0.06 0.14 -0.04 3.20 3.47 2jpeA4 HIS 79 HD2 0.22 -0.09 0.17 -0.04 6.97 7.22 2jpeA4 HIS 79 HE1 0.07 0.05 0.01 -0.04 7.75 7.83 2jpeA4 LEU 80 H 0.35 -0.23 -0.48 -0.55 8.37 7.46 2jpeA4 LEU 80 HA 0.01 0.29 0.84 -0.75 4.35 4.74 2jpeA4 LEU 80 HB2 -0.09 -0.13 -0.08 -0.04 1.64 1.29 2jpeA4 LEU 80 HB3 -0.10 0.07 -0.03 -0.04 1.64 1.54 2jpeA4 LEU 80 HG -0.80 -0.13 -0.21 -0.04 1.64 0.45 2jpeA4 LEU 80 HD13 -0.49 0.00 -0.06 -0.04 0.93 0.34 2jpeA4 LEU 80 HD23 -0.09 0.07 -0.15 -0.04 0.89 0.67 2jpeA4 LYS 81 H 0.07 -0.20 -0.55 -0.55 8.42 7.19 2jpeA4 LYS 81 HA -0.14 0.19 0.26 -0.75 4.32 3.87 2jpeA4 LYS 81 HB2 0.02 0.22 -0.05 -0.04 1.87 2.02 2jpeA4 LYS 81 HB3 0.05 -0.03 0.19 -0.04 1.79 1.96 2jpeA4 LYS 81 HG2 0.07 -0.04 -0.04 -0.04 1.46 1.41 2jpeA4 LYS 81 HG3 0.06 0.07 0.02 -0.04 1.46 1.57 2jpeA4 LYS 81 HD2 0.06 0.07 -0.12 -0.04 1.69 1.66 2jpeA4 LYS 81 HD3 0.06 -0.33 -0.92 -0.04 1.68 0.45 2jpeA4 LYS 81 HE2 0.04 0.02 -0.22 -0.04 2.99 2.79 2jpeA4 LYS 81 HE3 0.04 0.02 -0.17 -0.04 2.99 2.83 2jpeA4 ARG 82 H -0.07 -0.14 -0.18 -0.55 8.46 7.51 2jpeA4 ARG 82 HA -0.08 0.31 0.87 -0.75 4.34 4.68 2jpeA4 ARG 82 HB2 -0.11 -0.01 0.08 -0.04 1.90 1.82 2jpeA4 ARG 82 HB3 -0.08 0.09 0.06 -0.04 1.80 1.83 2jpeA4 ARG 82 HG2 -0.05 0.33 -0.55 -0.04 1.67 1.36 2jpeA4 ARG 82 HG3 -0.01 -0.31 -0.45 -0.04 1.67 0.86 2jpeA4 ARG 82 HD2 -0.10 -0.09 -0.09 -0.04 3.22 2.90 2jpeA4 ARG 82 HD3 -0.17 -0.02 -0.08 -0.04 3.22 2.92 2jpeA4 VAL 83 H -0.04 0.33 0.26 -0.55 8.24 8.24 2jpeA4 VAL 83 HA 0.27 0.20 1.11 -0.75 4.13 4.96 2jpeA4 VAL 83 HB 0.09 0.11 0.05 -0.04 2.12 2.33 2jpeA4 VAL 83 HG13 0.23 -0.01 -0.08 -0.04 0.97 1.07 2jpeA4 VAL 83 HG23 0.25 0.02 -0.27 -0.04 0.95 0.90 2jpeA4 PHE 84 H 0.40 0.22 0.29 -0.55 8.34 8.70 2jpeA4 PHE 84 HA 0.13 0.32 0.53 -0.75 4.62 4.84 2jpeA4 PHE 84 HB2 0.57 0.18 -0.01 -0.04 3.15 3.85 2jpeA4 PHE 84 HB3 0.38 -0.07 -0.20 -0.04 3.06 3.12 2jpeA4 PHE 84 HD2 0.18 -0.09 -0.52 -0.04 7.28 6.81 2jpeA4 PHE 84 HE2 -0.20 0.00 -0.12 -0.04 7.38 7.03 2jpeA4 PHE 84 HZ -0.35 0.04 -0.05 -0.04 7.32 6.93 2jpeA4 LEU 85 H 0.22 0.41 0.11 -0.55 8.37 8.56 2jpeA4 LEU 85 HA 0.22 0.22 0.99 -0.75 4.35 5.03 2jpeA4 LEU 85 HB2 0.10 0.00 -0.17 -0.04 1.64 1.53 2jpeA4 LEU 85 HB3 0.03 0.09 0.09 -0.04 1.64 1.81 2jpeA4 LEU 85 HG -0.17 -0.04 -0.23 -0.04 1.64 1.16 2jpeA4 LEU 85 HD13 0.07 0.01 -0.33 -0.04 0.93 0.64 2jpeA4 LEU 85 HD23 -0.06 -0.01 -0.15 -0.04 0.89 0.63 2jpeA4 ILE 86 H 0.26 0.77 0.21 -0.55 8.25 8.94 2jpeA4 ILE 86 HA 0.18 0.15 0.61 -0.75 4.18 4.36 2jpeA4 ILE 86 HB 0.31 -0.05 0.08 -0.04 1.89 2.18 2jpeA4 ILE 86 HG12 0.42 -0.18 -0.21 -0.04 1.49 1.47 2jpeA4 ILE 86 HG13 0.40 0.16 -0.09 -0.04 1.21 1.63 2jpeA4 ILE 86 HG23 0.21 -0.02 -0.16 -0.04 0.93 0.92 2jpeA4 ILE 86 HD13 0.40 0.02 -0.07 -0.04 0.88 1.19 2jpeA4 ASP 87 H 0.05 0.39 0.06 -0.55 8.40 8.35 2jpeA4 ASP 87 HA 0.01 0.04 0.44 -0.75 4.63 4.37 2jpeA4 ASP 87 HB2 -0.02 0.15 0.13 -0.04 2.71 2.92 2jpeA4 ASP 87 HB3 -0.03 -0.11 0.01 -0.04 2.70 2.53 2jpeA4 LEU 88 H 0.10 0.30 0.29 -0.55 8.37 8.51 2jpeA4 LEU 88 HA -0.11 0.01 0.22 -0.75 4.35 3.71 2jpeA4 LEU 88 HB2 0.10 0.21 0.01 -0.04 1.64 1.92 2jpeA4 LEU 88 HB3 0.04 0.02 0.01 -0.04 1.64 1.67 2jpeA4 LEU 88 HG 0.22 -0.07 0.03 -0.04 1.64 1.77 2jpeA4 LEU 88 HD13 0.30 -0.01 -0.06 -0.04 0.93 1.12 2jpeA4 LEU 88 HD23 0.18 -0.03 -0.15 -0.04 0.89 0.85 2jpeA4 ASN 89 H -0.25 0.31 0.27 -0.55 8.53 8.30 2jpeA4 ASN 89 HA -0.12 0.02 0.38 -0.75 4.76 4.28 2jpeA4 ASN 89 HB2 -0.08 0.03 0.07 -0.04 2.88 2.86 2jpeA4 ASN 89 HB3 -0.08 -0.01 0.12 -0.04 2.79 2.78 2jpeA4 ASN 89 HD21 -0.19 -0.04 0.02 -0.04 7.03 6.77 2jpeA4 ASN 89 HD22 -0.07 0.00 0.07 -0.04 7.74 7.70 2jpeA4 SER 90 H -0.10 0.01 -0.60 -0.55 8.46 7.22 2jpeA4 SER 90 HA -0.30 0.13 0.35 -0.75 4.49 3.91 2jpeA4 SER 90 HB2 -0.24 0.19 -0.02 -0.04 3.95 3.84 2jpeA4 SER 90 HB3 -0.08 -0.03 -0.04 -0.04 3.93 3.73 2jpeA4 THR 91 H -0.31 0.04 0.18 -0.55 8.28 7.65 2jpeA4 THR 91 HA -0.21 0.13 0.37 -0.75 4.39 3.93 2jpeA4 THR 91 HB -0.21 0.08 0.13 -0.04 4.32 4.28 2jpeA4 THR 91 HG23 -0.11 -0.12 0.00 -0.04 1.22 0.96 2jpeA4 HIS 92 H -0.07 -0.22 -0.30 -0.55 8.41 7.27 2jpeA4 HIS 92 HA -0.00 0.26 0.95 -0.75 4.63 5.08 2jpeA4 HIS 92 HB2 0.05 -0.02 0.03 -0.04 3.26 3.28 2jpeA4 HIS 92 HB3 0.01 0.08 0.00 -0.04 3.20 3.25 2jpeA4 HIS 92 HD2 0.08 -0.17 -0.00 -0.04 6.97 6.84 2jpeA4 HIS 92 HE1 -0.01 0.02 -0.07 -0.04 7.75 7.66 2jpeA4 GLY 93 H 0.14 -0.16 0.07 -0.55 8.43 7.93 2jpeA4 GLY 93 HA2 0.03 0.02 0.26 -0.51 4.01 3.81 2jpeA4 GLY 93 HA3 0.12 0.30 0.72 -0.51 4.01 4.65 2jpeA4 THR 94 H 0.01 0.29 0.19 -0.55 8.28 8.23 2jpeA4 THR 94 HA 0.01 0.17 0.95 -0.75 4.39 4.77 2jpeA4 THR 94 HB -0.15 0.06 -0.05 -0.04 4.32 4.13 2jpeA4 THR 94 HG23 -0.79 0.00 -0.10 -0.04 1.22 0.29 2jpeA4 PHE 95 H 0.09 0.23 0.10 -0.55 8.34 8.21 2jpeA4 PHE 95 HA -0.07 0.13 1.02 -0.75 4.62 4.94 2jpeA4 PHE 95 HB2 -0.05 0.34 0.11 -0.04 3.15 3.51 2jpeA4 PHE 95 HB3 -0.05 -0.15 -0.01 -0.04 3.06 2.81 2jpeA4 PHE 95 HD2 -0.03 -0.15 -0.62 -0.04 7.28 6.43 2jpeA4 PHE 95 HE2 -0.01 -0.01 -0.24 -0.04 7.38 7.09 2jpeA4 PHE 95 HZ -0.01 -0.02 -0.12 -0.04 7.32 7.13 2jpeA4 LEU 96 H -0.03 0.42 0.10 -0.55 8.37 8.31 2jpeA4 LEU 96 HA 0.01 0.16 1.06 -0.75 4.35 4.82 2jpeA4 LEU 96 HB2 -0.07 0.03 -0.07 -0.04 1.64 1.49 2jpeA4 LEU 96 HB3 -0.11 -0.08 0.14 -0.04 1.64 1.55 2jpeA4 LEU 96 HG -0.05 -0.04 0.20 -0.04 1.64 1.71 2jpeA4 LEU 96 HD13 -0.01 0.00 -0.05 -0.04 0.93 0.84 2jpeA4 LEU 96 HD23 -0.10 0.05 0.04 -0.04 0.89 0.84 2jpeA4 GLY 97 H 0.09 0.03 -0.25 -0.55 8.43 7.75 2jpeA4 GLY 97 HA2 0.06 0.02 0.20 -0.51 4.01 3.78 2jpeA4 GLY 97 HA3 0.08 0.16 0.72 -0.51 4.01 4.45 2jpeA4 HIS 98 H 0.00 0.27 -0.17 -0.55 8.41 7.97 2jpeA4 HIS 98 HA 0.12 0.23 0.77 -0.75 4.63 5.00 2jpeA4 HIS 98 HB2 0.05 0.01 0.12 -0.04 3.26 3.40 2jpeA4 HIS 98 HB3 0.04 0.00 -0.15 -0.04 3.20 3.05 2jpeA4 HIS 98 HD2 0.01 0.03 -0.01 -0.04 6.97 6.96 2jpeA4 HIS 98 HE1 0.00 -0.02 -0.02 -0.04 7.75 7.66 2jpeA4 ILE 99 H -0.05 -0.04 -0.12 -0.55 8.25 7.49 2jpeA4 ILE 99 HA -0.21 0.27 0.95 -0.75 4.18 4.44 2jpeA4 ILE 99 HB -0.23 -0.05 0.03 -0.04 1.89 1.61 2jpeA4 ILE 99 HG12 -0.72 0.10 -0.16 -0.04 1.49 0.67 2jpeA4 ILE 99 HG13 -0.78 -0.16 -0.21 -0.04 1.21 0.01 2jpeA4 ILE 99 HG23 -0.21 0.05 0.09 -0.04 0.93 0.82 2jpeA4 ILE 99 HD13 -0.21 0.02 0.01 -0.04 0.88 0.65 2jpeA4 ARG 100 H -0.40 0.22 0.21 -0.55 8.46 7.93 2jpeA4 ARG 100 HA -1.38 0.27 1.23 -0.75 4.34 3.71 2jpeA4 ARG 100 HB2 -1.09 0.11 0.08 -0.04 1.90 0.96 2jpeA4 ARG 100 HB3 -1.51 -0.02 -0.08 -0.04 1.80 0.15 2jpeA4 ARG 100 HG2 -0.22 -0.01 -0.02 -0.04 1.67 1.38 2jpeA4 ARG 100 HG3 -0.31 -0.09 0.07 -0.04 1.67 1.31 2jpeA4 ARG 100 HD2 -0.12 -0.08 -0.18 -0.04 3.22 2.79 2jpeA4 ARG 100 HD3 -0.22 0.01 -0.81 -0.04 3.22 2.15 2jpeA4 LEU 101 H -0.33 0.73 0.36 -0.55 8.37 8.58 2jpeA4 LEU 101 HA -0.13 0.16 0.97 -0.75 4.35 4.59 2jpeA4 LEU 101 HB2 -0.06 0.03 0.06 -0.04 1.64 1.64 2jpeA4 LEU 101 HB3 -0.06 0.03 0.06 -0.04 1.64 1.63 2jpeA4 LEU 101 HG -0.14 0.02 -0.33 -0.04 1.64 1.16 2jpeA4 LEU 101 HD13 -0.06 0.05 -0.06 -0.04 0.93 0.82 2jpeA4 LEU 101 HD23 -0.19 0.03 -0.44 -0.04 0.89 0.25 2jpeA4 GLU 102 H -0.03 0.16 0.22 -0.55 8.60 8.40 2jpeA4 GLU 102 HA -0.03 0.23 0.67 -0.75 4.29 4.40 2jpeA4 GLU 102 HB2 0.02 -0.18 0.17 -0.04 2.09 2.07 2jpeA4 GLU 102 HB3 0.02 0.07 0.11 -0.04 1.99 2.15 2jpeA4 GLU 102 HG2 -0.04 -0.00 -0.02 -0.04 2.34 2.23 2jpeA4 GLU 102 HG3 -0.02 0.00 0.08 -0.04 2.34 2.37 2jpeA4 PRO 103 HA -0.05 0.34 0.70 -0.51 4.44 4.91 2jpeA4 PRO 103 HB2 -0.07 -0.01 0.34 -0.04 2.28 2.50 2jpeA4 PRO 103 HB3 -0.05 0.06 0.15 -0.04 2.02 2.14 2jpeA4 PRO 103 HG2 0.03 0.02 0.12 -0.04 2.03 2.15 2jpeA4 PRO 103 HG3 -0.00 0.12 0.11 -0.04 2.03 2.21 2jpeA4 PRO 103 HD2 0.02 0.05 0.17 -0.04 3.68 3.88 2jpeA4 PRO 103 HD3 -0.01 0.19 0.28 -0.04 3.65 4.07 2jpeA4 HIS 104 H 0.05 0.64 -0.28 -0.55 8.41 8.27 2jpeA4 HIS 104 HA 0.04 -0.00 0.22 -0.75 4.63 4.13 2jpeA4 HIS 104 HB2 0.01 -0.05 -0.46 -0.04 3.26 2.72 2jpeA4 HIS 104 HB3 0.01 -0.04 -0.09 -0.04 3.20 3.04 2jpeA4 HIS 104 HD2 0.00 -0.03 0.10 -0.04 6.97 6.99 2jpeA4 HIS 104 HE1 -0.01 -0.03 -0.02 -0.04 7.75 7.65 2jpeA4 LYS 105 H 0.10 0.04 -0.08 -0.55 8.42 7.93 2jpeA4 LYS 105 HA 0.08 0.14 0.56 -0.75 4.32 4.35 2jpeA4 LYS 105 HB2 0.02 -0.11 0.16 -0.04 1.87 1.91 2jpeA4 LYS 105 HB3 0.02 0.09 0.10 -0.04 1.79 1.96 2jpeA4 LYS 105 HG2 0.04 0.02 -0.03 -0.04 1.46 1.45 2jpeA4 LYS 105 HG3 0.04 -0.06 0.04 -0.04 1.46 1.44 2jpeA4 LYS 105 HD2 -0.00 0.02 0.04 -0.04 1.69 1.70 2jpeA4 LYS 105 HD3 -0.00 0.02 0.01 -0.04 1.68 1.67 2jpeA4 LYS 105 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 2jpeA4 LYS 105 HE3 -0.01 0.02 0.01 -0.04 2.99 2.97 2jpeA4 PRO 106 HA 0.22 0.14 0.38 -0.51 4.44 4.67 2jpeA4 PRO 106 HB2 0.25 -0.03 -0.15 -0.04 2.28 2.31 2jpeA4 PRO 106 HB3 0.41 0.02 -0.07 -0.04 2.02 2.34 2jpeA4 PRO 106 HG2 -0.26 -0.00 0.03 -0.04 2.03 1.76 2jpeA4 PRO 106 HG3 0.35 0.05 0.05 -0.04 2.03 2.44 2jpeA4 PRO 106 HD2 0.01 0.06 0.23 -0.04 3.68 3.94 2jpeA4 PRO 106 HD3 0.13 0.27 0.32 -0.04 3.65 4.33 2jpeA4 GLN 107 H 0.28 0.11 0.06 -0.55 8.47 8.37 2jpeA4 GLN 107 HA 0.10 0.16 0.98 -0.75 4.36 4.85 2jpeA4 GLN 107 HB2 -0.02 0.03 -0.03 -0.04 2.15 2.09 2jpeA4 GLN 107 HB3 -0.00 0.01 0.13 -0.04 2.02 2.12 2jpeA4 GLN 107 HG2 -0.10 -0.08 -0.11 -0.04 2.40 2.07 2jpeA4 GLN 107 HG3 -0.10 0.19 -0.13 -0.04 2.39 2.31 2jpeA4 GLN 107 HE21 -0.08 -0.04 0.04 -0.04 6.97 6.85 2jpeA4 GLN 107 HE22 -0.06 0.01 0.06 -0.04 7.69 7.66 2jpeA4 GLN 108 H -0.41 0.11 0.09 -0.55 8.47 7.71 2jpeA4 GLN 108 HA -2.24 0.20 0.54 -0.75 4.36 2.10 2jpeA4 GLN 108 HB2 -1.09 -0.02 0.10 -0.04 2.15 1.10 2jpeA4 GLN 108 HB3 -0.66 -0.04 0.12 -0.04 2.02 1.40 2jpeA4 GLN 108 HG2 -0.28 -0.02 -0.27 -0.04 2.40 1.78 2jpeA4 GLN 108 HG3 -0.32 0.00 -0.33 -0.04 2.39 1.69 2jpeA4 GLN 108 HE21 -0.14 -0.02 -0.15 -0.04 6.97 6.62 2jpeA4 GLN 108 HE22 -0.11 0.02 -0.05 -0.04 7.69 7.51 2jpeA4 ILE 109 H -0.37 0.36 0.24 -0.55 8.25 7.93 2jpeA4 ILE 109 HA -0.11 0.20 0.80 -0.75 4.18 4.32 2jpeA4 ILE 109 HB -0.00 -0.15 -0.06 -0.04 1.89 1.64 2jpeA4 ILE 109 HG12 -0.10 -0.06 -0.76 -0.04 1.49 0.53 2jpeA4 ILE 109 HG13 0.06 -0.13 -0.40 -0.04 1.21 0.69 2jpeA4 ILE 109 HG23 0.02 0.03 -0.11 -0.04 0.93 0.84 2jpeA4 ILE 109 HD13 -0.03 0.05 -0.03 -0.04 0.88 0.83 2jpeA4 PRO 110 HA -0.05 0.07 0.55 -0.51 4.44 4.50 2jpeA4 PRO 110 HB2 -0.02 0.17 0.04 -0.04 2.28 2.43 2jpeA4 PRO 110 HB3 -0.05 -0.00 0.09 -0.04 2.02 2.02 2jpeA4 PRO 110 HG2 -0.03 0.06 0.03 -0.04 2.03 2.05 2jpeA4 PRO 110 HG3 -0.06 0.03 0.03 -0.04 2.03 1.99 2jpeA4 PRO 110 HD2 -0.05 0.07 0.16 -0.04 3.68 3.82 2jpeA4 PRO 110 HD3 -0.11 0.16 -0.01 -0.04 3.65 3.65 2jpeA4 ILE 111 H -0.00 0.07 0.15 -0.55 8.25 7.92 2jpeA4 ILE 111 HA 0.01 0.28 0.51 -0.75 4.18 4.22 2jpeA4 ILE 111 HB 0.02 -0.02 0.06 -0.04 1.89 1.90 2jpeA4 ILE 111 HG12 0.02 -0.07 0.11 -0.04 1.49 1.51 2jpeA4 ILE 111 HG13 0.03 0.04 0.02 -0.04 1.21 1.26 2jpeA4 ILE 111 HG23 0.02 0.01 -0.04 -0.04 0.93 0.88 2jpeA4 ILE 111 HD13 0.04 0.03 -0.14 -0.04 0.88 0.77 2jpeA4 ASP 112 H 0.00 0.30 0.31 -0.55 8.40 8.47 2jpeA4 ASP 112 HA 0.01 -0.03 0.21 -0.75 4.63 4.06 2jpeA4 ASP 112 HB2 0.02 0.01 0.18 -0.04 2.71 2.87 2jpeA4 ASP 112 HB3 0.02 -0.06 0.06 -0.04 2.70 2.67 2jpeA4 SER 113 H 0.01 0.21 -0.74 -0.55 8.46 7.39 2jpeA4 SER 113 HA 0.02 0.10 0.35 -0.75 4.49 4.20 2jpeA4 SER 113 HB2 -0.01 -0.05 -0.07 -0.04 3.95 3.78 2jpeA4 SER 113 HB3 0.01 0.08 0.01 -0.04 3.93 3.99 2jpeA4 THR 114 H 0.03 0.21 0.02 -0.55 8.28 7.99 2jpeA4 THR 114 HA 0.06 0.26 0.42 -0.75 4.39 4.38 2jpeA4 THR 114 HB 0.04 -0.06 -0.06 -0.04 4.32 4.20 2jpeA4 THR 114 HG23 0.04 0.02 -0.16 -0.04 1.22 1.07 2jpeA4 VAL 115 H 0.08 0.47 -0.01 -0.55 8.24 8.24 2jpeA4 VAL 115 HA 0.05 -0.01 0.97 -0.75 4.13 4.38 2jpeA4 VAL 115 HB 0.04 0.14 0.21 -0.04 2.12 2.47 2jpeA4 VAL 115 HG13 0.12 -0.00 -0.14 -0.04 0.97 0.91 2jpeA4 VAL 115 HG23 0.15 -0.07 -0.19 -0.04 0.95 0.79 2jpeA4 SER 116 H 0.06 0.38 0.07 -0.55 8.46 8.42 2jpeA4 SER 116 HA -0.16 0.12 0.79 -0.75 4.49 4.49 2jpeA4 SER 116 HB2 -0.09 0.25 0.07 -0.04 3.95 4.14 2jpeA4 SER 116 HB3 -0.04 -0.05 -0.18 -0.04 3.93 3.63 2jpeA4 PHE 117 H 0.03 0.07 0.04 -0.55 8.34 7.93 2jpeA4 PHE 117 HA -0.02 -0.02 0.52 -0.75 4.62 4.35 2jpeA4 PHE 117 HB2 -0.36 0.04 0.04 -0.04 3.15 2.83 2jpeA4 PHE 117 HB3 -0.54 -0.16 0.03 -0.04 3.06 2.35 2jpeA4 PHE 117 HD2 -0.99 -0.05 -0.09 -0.04 7.28 6.11 2jpeA4 PHE 117 HE2 0.01 0.03 -0.16 -0.04 7.38 7.22 2jpeA4 PHE 117 HZ -0.36 -0.01 -0.21 -0.04 7.32 6.70 2jpeA4 GLY 118 H 0.43 0.06 0.20 -0.55 8.43 8.57 2jpeA4 GLY 118 HA2 0.07 0.14 0.27 -0.51 4.01 3.98 2jpeA4 GLY 118 HA3 0.30 -0.27 0.37 -0.51 4.01 3.90 2jpeA4 ALA 119 H 0.06 -0.10 -0.08 -0.55 8.40 7.73 2jpeA4 ALA 119 HA -0.37 0.20 0.47 -0.75 4.34 3.88 2jpeA4 ALA 119 HB3 -0.49 -0.02 0.05 -0.04 1.41 0.91 2jpeA4 SER 120 H -0.13 -0.09 -0.07 -0.55 8.46 7.62 2jpeA4 SER 120 HA 0.10 0.00 0.33 -0.75 4.49 4.16 2jpeA4 SER 120 HB2 -0.01 0.09 0.08 -0.04 3.95 4.07 2jpeA4 SER 120 HB3 -0.15 -0.12 0.06 -0.04 3.93 3.68 2jpeA4 THR 121 H 0.02 -0.00 0.24 -0.55 8.28 7.99 2jpeA4 THR 121 HA -0.08 0.23 0.54 -0.75 4.39 4.33 2jpeA4 THR 121 HB -0.03 0.01 0.18 -0.04 4.32 4.44 2jpeA4 THR 121 HG23 -0.04 0.00 0.12 -0.04 1.22 1.26 2jpeA4 ARG 122 H -0.06 -0.22 -0.53 -0.55 8.46 7.10 2jpeA4 ARG 122 HA 0.00 0.15 0.40 -0.75 4.34 4.14 2jpeA4 ARG 122 HB2 -0.21 -0.04 -0.01 -0.04 1.90 1.59 2jpeA4 ARG 122 HB3 0.15 -0.24 0.13 -0.04 1.80 1.80 2jpeA4 ARG 122 HG2 0.04 -0.08 0.03 -0.04 1.67 1.61 2jpeA4 ARG 122 HG3 0.17 0.00 0.00 -0.04 1.67 1.81 2jpeA4 ARG 122 HD2 0.06 -0.10 -0.26 -0.04 3.22 2.88 2jpeA4 ARG 122 HD3 0.03 0.07 -0.03 -0.04 3.22 3.24 2jpeA4 ALA 123 H 0.07 -0.05 0.26 -0.55 8.40 8.13 2jpeA4 ALA 123 HA -0.03 0.50 0.87 -0.75 4.34 4.93 2jpeA4 ALA 123 HB3 0.02 -0.00 0.01 -0.04 1.41 1.40 2jpeA4 TYR 124 H -0.02 0.23 -0.01 -0.55 8.29 7.93 2jpeA4 TYR 124 HA -0.01 0.12 0.45 -0.75 4.56 4.37 2jpeA4 TYR 124 HB2 0.02 -0.03 0.12 -0.04 3.06 3.12 2jpeA4 TYR 124 HB3 -0.03 -0.01 -0.01 -0.04 2.98 2.90 2jpeA4 TYR 124 HD2 -0.14 -0.09 0.02 -0.04 7.15 6.90 2jpeA4 TYR 124 HE2 -1.04 -0.03 -0.05 -0.04 6.85 5.69 2jpeA4 THR 125 H 0.09 0.01 -0.09 -0.55 8.28 7.74 2jpeA4 THR 125 HA 0.06 0.38 0.72 -0.75 4.39 4.79 2jpeA4 THR 125 HB 0.04 -0.19 0.05 -0.04 4.32 4.18 2jpeA4 THR 125 HG23 0.01 0.02 -0.23 -0.04 1.22 0.98 2jpeA4 LEU 126 H 0.04 0.24 -0.14 -0.55 8.37 7.96 2jpeA4 LEU 126 HA -0.00 -0.05 0.51 -0.75 4.35 4.06 2jpeA4 LEU 126 HB2 0.06 -0.09 -0.05 -0.04 1.64 1.52 2jpeA4 LEU 126 HB3 0.03 0.11 0.05 -0.04 1.64 1.79 2jpeA4 LEU 126 HG 0.07 -0.08 -0.11 -0.04 1.64 1.47 2jpeA4 LEU 126 HD13 0.03 0.09 -0.27 -0.04 0.93 0.74 2jpeA4 LEU 126 HD23 0.05 0.00 -0.07 -0.04 0.89 0.83 2jpeA4 ARG 127 H -0.19 0.32 0.34 -0.55 8.46 8.38 2jpeA4 ARG 127 HA -0.06 -0.03 0.84 -0.75 4.34 4.34 2jpeA4 ARG 127 HB2 -0.35 0.10 0.05 -0.04 1.90 1.66 2jpeA4 ARG 127 HB3 -0.65 -0.02 0.01 -0.04 1.80 1.10 2jpeA4 ARG 127 HG2 0.06 0.02 -0.01 -0.04 1.67 1.70 2jpeA4 ARG 127 HG3 0.02 -0.06 0.10 -0.04 1.67 1.69 2jpeA4 ARG 127 HD2 0.02 0.02 -0.01 -0.04 3.22 3.20 2jpeA4 ARG 127 HD3 -0.02 -0.05 -0.19 -0.04 3.22 2.91 2jpeA4 GLU 128 H 0.04 0.18 0.04 -0.55 8.60 8.32 2jpeA4 GLU 128 HA 0.12 -0.04 0.73 -0.75 4.29 4.34 2jpeA4 GLU 128 HB2 0.07 0.07 0.00 -0.04 2.09 2.20 2jpeA4 GLU 128 HB3 0.05 -0.10 -0.01 -0.04 1.99 1.88 2jpeA4 GLU 128 HG2 0.07 -0.07 -0.18 -0.04 2.34 2.12 2jpeA4 GLU 128 HG3 0.09 0.37 -0.15 -0.04 2.34 2.62 2jpeA4 LYS 129 H 0.28 -0.01 -0.12 -0.55 8.42 8.02 2jpeA4 LYS 129 HA 0.11 -0.03 0.32 -0.75 4.32 3.97 2jpeA4 LYS 129 HB2 0.07 -0.07 0.14 -0.04 1.87 1.97 2jpeA4 LYS 129 HB3 0.02 0.06 0.04 -0.04 1.79 1.86 2jpeA4 LYS 129 HG2 -0.18 0.00 -0.07 -0.04 1.46 1.17 2jpeA4 LYS 129 HG3 0.16 -0.10 -0.34 -0.04 1.46 1.14 2jpeA4 LYS 129 HD2 -0.13 -0.02 -0.09 -0.04 1.69 1.41 2jpeA4 LYS 129 HD3 -0.00 -0.07 -0.11 -0.04 1.68 1.46 2jpeA4 LYS 129 HE2 -0.04 -0.02 -0.03 -0.04 2.99 2.85 2jpeA4 LYS 129 HE3 -0.01 0.07 0.00 -0.04 2.99 3.01 2jpeA4 PRO 130 HA 0.05 0.10 0.52 -0.51 4.44 4.59 2jpeA4 PRO 130 HB2 0.03 -0.09 0.21 -0.04 2.28 2.40 2jpeA4 PRO 130 HB3 0.04 0.01 0.19 -0.04 2.02 2.22 2jpeA4 PRO 130 HG2 0.04 0.03 0.05 -0.04 2.03 2.10 2jpeA4 PRO 130 HG3 0.06 -0.03 0.10 -0.04 2.03 2.11 2jpeA4 PRO 130 HD2 0.06 0.01 0.11 -0.04 3.68 3.83 2jpeA4 PRO 130 HD3 0.12 0.04 -0.01 -0.04 3.65 3.76 2jpeA4 GLN 131 H 0.03 0.05 0.14 -0.55 8.47 8.14 2jpeA4 GLN 131 HA 0.02 -0.02 0.36 -0.75 4.36 3.97 2jpeA4 GLN 131 HB2 0.02 -0.02 0.14 -0.04 2.15 2.24 2jpeA4 GLN 131 HB3 0.02 -0.04 0.14 -0.04 2.02 2.10 2jpeA4 GLN 131 HG2 0.01 0.08 -0.15 -0.04 2.40 2.30 2jpeA4 GLN 131 HG3 0.01 -0.07 0.00 -0.04 2.39 2.30 2jpeA4 GLN 131 HE21 0.01 -0.07 -0.07 -0.04 6.97 6.80 2jpeA4 GLN 131 HE22 0.01 -0.08 -0.06 -0.04 7.69 7.52 2jpeA4 THR 132 H 0.01 0.03 0.11 -0.55 8.28 7.88 2jpeA4 THR 132 HA 0.01 0.16 0.21 -0.75 4.39 4.01 2jpeA4 THR 132 HB 0.01 0.06 0.11 -0.04 4.32 4.45 2jpeA4 THR 132 HG23 0.01 -0.01 0.04 -0.04 1.22 1.22