============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TRP 11 1.040 135.858 3.921 -2.270 -99.200 -91.000 TRP6 11 1.020 135.600 4.806 -0.125 -99.200 -91.000 PHE 15 1.000 126.492 1.122 -4.450 -99.200 -91.000 HIS 21 0.900 138.947 0.689 0.484 -99.200 -91.000 PHE 28 1.000 125.578 3.642 -0.334 -99.200 -91.000 PHE 31 1.000 124.285 9.488 1.880 -99.200 -91.000 PHE 36 1.000 117.102 6.888 11.886 -99.200 -91.000 PHE 43 1.000 117.552 -7.652 0.699 -99.200 -91.000 TRP 44 1.040 123.390 -5.450 -1.332 -99.200 -91.000 TRP6 44 1.020 125.558 -5.036 -0.544 -99.200 -91.000 PHE 50 1.000 121.077 -17.860 3.106 -99.200 -91.000 HIS 60 0.900 115.970 -25.995 3.737 -99.200 -91.000 TYR 67 0.840 109.570 -14.844 1.990 -99.200 -91.000 PHE 70 1.000 116.106 -7.430 6.127 -99.200 -91.000 PHE 83 1.000 104.615 -7.621 -7.631 -99.200 -91.000 HIS 84 0.900 109.778 -11.720 -12.358 -99.200 -91.000 HIS 99 0.900 125.141 -16.437 -5.026 -99.200 -91.000 PHE 101 1.000 117.002 -14.073 0.794 -99.200 -91.000 TYR 109 0.840 125.878 -3.146 -7.229 -99.200 -91.000 TYR 117 0.840 128.086 5.257 -6.651 -99.200 -91.000 PHE 120 1.000 129.599 7.423 -0.302 -99.200 -91.000 TYR 126 0.840 133.146 10.599 -2.688 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jm5A20 SER 1 HA 0.07 -0.09 0.19 -0.75 4.49 3.91 2jm5A20 SER 1 HB2 0.08 0.03 0.08 -0.04 3.95 4.10 2jm5A20 SER 1 HB3 0.11 -0.12 -0.04 -0.04 3.93 3.85 2jm5A20 MET 2 H 0.08 0.18 0.07 -0.55 8.47 8.24 2jm5A20 MET 2 HA 0.08 0.19 0.86 -0.75 4.52 4.89 2jm5A20 MET 2 HB2 0.04 0.07 -0.07 -0.04 2.15 2.14 2jm5A20 MET 2 HB3 0.03 -0.06 0.10 -0.04 2.03 2.06 2jm5A20 MET 2 HG2 0.02 0.06 -0.01 -0.04 2.63 2.66 2jm5A20 MET 2 HG3 0.01 -0.01 -0.04 -0.04 2.56 2.48 2jm5A20 MET 2 HE3 -0.03 0.02 -0.05 -0.04 2.10 2.00 2jm5A20 VAL 3 H 0.07 0.25 0.03 -0.55 8.24 8.04 2jm5A20 VAL 3 HA 0.02 0.07 0.94 -0.75 4.13 4.40 2jm5A20 VAL 3 HB 0.21 -0.07 -0.09 -0.04 2.12 2.12 2jm5A20 VAL 3 HG13 0.02 0.03 0.02 -0.04 0.97 1.01 2jm5A20 VAL 3 HG23 -1.03 0.01 -0.21 -0.04 0.95 -0.32 2jm5A20 SER 4 H -0.07 0.13 0.20 -0.55 8.46 8.17 2jm5A20 SER 4 HA -0.09 0.25 0.55 -0.75 4.49 4.45 2jm5A20 SER 4 HB2 -0.09 -0.20 0.17 -0.04 3.95 3.78 2jm5A20 SER 4 HB3 -0.07 0.05 0.16 -0.04 3.93 4.03 2jm5A20 PRO 5 HA -0.24 0.16 0.33 -0.51 4.44 4.18 2jm5A20 PRO 5 HB2 -0.11 -0.04 0.01 -0.04 2.28 2.11 2jm5A20 PRO 5 HB3 -0.13 0.15 0.27 -0.04 2.02 2.26 2jm5A20 PRO 5 HG2 -0.08 -0.09 0.14 -0.04 2.03 1.95 2jm5A20 PRO 5 HG3 -0.08 0.18 0.18 -0.04 2.03 2.27 2jm5A20 PRO 5 HD2 -0.08 -0.03 0.32 -0.04 3.68 3.85 2jm5A20 PRO 5 HD3 -0.10 0.46 0.33 -0.04 3.65 4.30 2jm5A20 GLU 6 H -0.12 0.11 -0.39 -0.55 8.60 7.65 2jm5A20 GLU 6 HA -0.10 0.15 0.58 -0.75 4.29 4.17 2jm5A20 GLU 6 HB2 -0.08 -0.03 0.05 -0.04 2.09 2.00 2jm5A20 GLU 6 HB3 -0.06 0.04 0.02 -0.04 1.99 1.95 2jm5A20 GLU 6 HG2 -0.05 0.05 -0.01 -0.04 2.34 2.28 2jm5A20 GLU 6 HG3 -0.06 -0.02 0.02 -0.04 2.34 2.24 2jm5A20 GLU 7 H -0.20 0.15 -0.15 -0.55 8.60 7.85 2jm5A20 GLU 7 HA -0.21 0.07 0.36 -0.75 4.29 3.75 2jm5A20 GLU 7 HB2 -0.15 -0.03 0.13 -0.04 2.09 2.00 2jm5A20 GLU 7 HB3 -0.35 0.13 0.11 -0.04 1.99 1.84 2jm5A20 GLU 7 HG2 -0.20 -0.02 -0.00 -0.04 2.34 2.08 2jm5A20 GLU 7 HG3 -0.65 0.00 -0.14 -0.04 2.34 1.51 2jm5A20 ALA 8 H -0.48 0.58 -0.31 -0.55 8.40 7.65 2jm5A20 ALA 8 HA -1.48 0.01 0.36 -0.75 4.34 2.48 2jm5A20 ALA 8 HB3 -0.60 0.05 -0.11 -0.04 1.41 0.71 2jm5A20 VAL 9 H -0.19 0.53 -0.21 -0.55 8.24 7.82 2jm5A20 VAL 9 HA 0.14 0.05 0.43 -0.75 4.13 4.00 2jm5A20 VAL 9 HB 0.03 -0.04 0.06 -0.04 2.12 2.13 2jm5A20 VAL 9 HG13 -0.03 0.07 0.07 -0.04 0.97 1.04 2jm5A20 VAL 9 HG23 -0.04 0.02 0.02 -0.04 0.95 0.92 2jm5A20 LYS 10 H -0.11 0.36 -0.54 -0.55 8.42 7.58 2jm5A20 LYS 10 HA 0.08 0.04 0.39 -0.75 4.32 4.08 2jm5A20 LYS 10 HB2 -0.04 0.26 0.10 -0.04 1.87 2.16 2jm5A20 LYS 10 HB3 0.09 -0.08 0.03 -0.04 1.79 1.79 2jm5A20 LYS 10 HG2 -0.07 0.45 0.12 -0.04 1.46 1.93 2jm5A20 LYS 10 HG3 -0.02 -0.08 -0.01 -0.04 1.46 1.31 2jm5A20 LYS 10 HD2 0.03 -0.04 -0.01 -0.04 1.69 1.63 2jm5A20 LYS 10 HD3 0.02 -0.02 -0.09 -0.04 1.68 1.55 2jm5A20 LYS 10 HE2 -0.02 0.06 -0.04 -0.04 2.99 2.94 2jm5A20 LYS 10 HE3 -0.00 -0.04 -0.05 -0.04 2.99 2.85 2jm5A20 TRP 11 H 0.10 0.43 -0.32 -0.55 7.97 7.64 2jm5A20 TRP 11 HA 0.13 0.02 0.42 -0.75 4.62 4.43 2jm5A20 TRP 11 HB2 0.40 0.29 0.11 -0.04 3.23 3.99 2jm5A20 TRP 11 HB3 0.35 -0.09 0.04 -0.04 3.23 3.48 2jm5A20 TRP 11 HD1 0.00 -0.08 -0.26 -0.04 7.22 6.83 2jm5A20 TRP 11 HE1 -0.51 -0.04 -0.11 -0.04 10.20 9.50 2jm5A20 TRP 11 HE3 0.61 0.05 -0.02 -0.04 7.59 8.19 2jm5A20 TRP 11 HZ2 0.06 -0.10 -0.16 -0.04 7.44 7.20 2jm5A20 TRP 11 HZ3 0.33 0.04 -0.03 -0.04 7.13 7.43 2jm5A20 TRP 11 HH2 0.17 0.04 -0.33 -0.04 7.19 7.03 2jm5A20 GLY 12 H 0.34 0.29 -0.57 -0.55 8.43 7.94 2jm5A20 GLY 12 HA2 0.17 0.03 0.32 -0.51 4.01 4.01 2jm5A20 GLY 12 HA3 0.14 0.08 0.27 -0.51 4.01 3.99 2jm5A20 GLU 13 H 0.22 0.30 -0.63 -0.55 8.60 7.94 2jm5A20 GLU 13 HA 0.14 0.22 1.01 -0.75 4.29 4.91 2jm5A20 GLU 13 HB2 0.09 -0.06 0.14 -0.04 2.09 2.21 2jm5A20 GLU 13 HB3 0.09 0.02 -0.03 -0.04 1.99 2.02 2jm5A20 GLU 13 HG2 0.07 -0.06 -0.00 -0.04 2.34 2.31 2jm5A20 GLU 13 HG3 0.12 0.19 0.15 -0.04 2.34 2.77 2jm5A20 SER 14 H 0.26 0.34 -0.31 -0.55 8.46 8.20 2jm5A20 SER 14 HA 0.11 0.07 0.64 -0.75 4.49 4.55 2jm5A20 SER 14 HB2 0.09 0.22 -0.09 -0.04 3.95 4.13 2jm5A20 SER 14 HB3 0.12 0.08 0.07 -0.04 3.93 4.15 2jm5A20 PHE 15 H -0.05 0.24 0.08 -0.55 8.34 8.07 2jm5A20 PHE 15 HA -0.66 0.17 0.50 -0.75 4.62 3.87 2jm5A20 PHE 15 HB2 -1.57 0.08 0.11 -0.04 3.15 1.72 2jm5A20 PHE 15 HB3 -0.62 -0.01 0.07 -0.04 3.06 2.46 2jm5A20 PHE 15 HD2 -1.26 0.02 -0.02 -0.04 7.28 5.97 2jm5A20 PHE 15 HE2 -1.35 0.05 0.02 -0.04 7.38 6.05 2jm5A20 PHE 15 HZ -0.63 -0.01 -0.06 -0.04 7.32 6.58 2jm5A20 ASP 16 H 0.00 0.08 -0.23 -0.55 8.40 7.70 2jm5A20 ASP 16 HA -0.11 0.12 0.40 -0.75 4.63 4.28 2jm5A20 ASP 16 HB2 0.04 0.02 0.04 -0.04 2.71 2.77 2jm5A20 ASP 16 HB3 0.00 -0.01 0.04 -0.04 2.70 2.69 2jm5A20 LYS 17 H -0.02 0.09 -0.33 -0.55 8.42 7.61 2jm5A20 LYS 17 HA 0.01 0.07 0.24 -0.75 4.32 3.89 2jm5A20 LYS 17 HB2 0.09 -0.03 0.03 -0.04 1.87 1.92 2jm5A20 LYS 17 HB3 0.14 0.25 0.11 -0.04 1.79 2.26 2jm5A20 LYS 17 HG2 0.43 0.01 -0.36 -0.04 1.46 1.49 2jm5A20 LYS 17 HG3 0.19 -0.04 -0.07 -0.04 1.46 1.49 2jm5A20 LYS 17 HD2 0.22 0.23 -0.24 -0.04 1.69 1.86 2jm5A20 LYS 17 HD3 0.18 -0.03 -0.12 -0.04 1.68 1.67 2jm5A20 LYS 17 HE2 0.10 -0.02 -0.05 -0.04 2.99 2.98 2jm5A20 LYS 17 HE3 0.10 -0.03 -0.04 -0.04 2.99 2.97 2jm5A20 LEU 18 H -0.15 0.48 -0.19 -0.55 8.37 7.97 2jm5A20 LEU 18 HA -1.29 0.00 0.36 -0.75 4.35 2.66 2jm5A20 LEU 18 HB2 -0.15 0.09 0.15 -0.04 1.64 1.69 2jm5A20 LEU 18 HB3 -0.48 0.19 0.17 -0.04 1.64 1.49 2jm5A20 LEU 18 HG -0.57 -0.01 -0.32 -0.04 1.64 0.70 2jm5A20 LEU 18 HD13 -0.72 -0.03 0.01 -0.04 0.93 0.15 2jm5A20 LEU 18 HD23 -0.22 0.01 -0.01 -0.04 0.89 0.62 2jm5A20 LEU 19 H -0.44 0.45 -0.30 -0.55 8.37 7.53 2jm5A20 LEU 19 HA -0.22 0.00 0.35 -0.75 4.35 3.72 2jm5A20 LEU 19 HB2 -0.40 0.13 0.13 -0.04 1.64 1.46 2jm5A20 LEU 19 HB3 -0.10 -0.02 0.05 -0.04 1.64 1.53 2jm5A20 LEU 19 HG 0.32 -0.03 0.03 -0.04 1.64 1.92 2jm5A20 LEU 19 HD13 -0.56 -0.00 -0.10 -0.04 0.93 0.22 2jm5A20 LEU 19 HD23 -0.83 0.02 -0.02 -0.04 0.89 0.02 2jm5A20 SER 20 H -0.14 0.28 -0.63 -0.55 8.46 7.42 2jm5A20 SER 20 HA -0.04 0.13 0.78 -0.75 4.49 4.60 2jm5A20 SER 20 HB2 0.02 0.06 0.05 -0.04 3.95 4.03 2jm5A20 SER 20 HB3 0.00 -0.07 0.11 -0.04 3.93 3.92 2jm5A20 HIS 21 H -0.06 0.35 -0.33 -0.55 8.41 7.83 2jm5A20 HIS 21 HA 0.05 0.16 0.92 -0.75 4.63 5.01 2jm5A20 HIS 21 HB2 0.05 0.27 0.10 -0.04 3.26 3.64 2jm5A20 HIS 21 HB3 -0.07 -0.22 0.14 -0.04 3.20 3.00 2jm5A20 HIS 21 HD2 0.21 0.07 -0.04 -0.04 6.97 7.16 2jm5A20 HIS 21 HE1 0.22 0.02 -0.05 -0.04 7.75 7.89 2jm5A20 ARG 22 H -0.12 0.25 0.12 -0.55 8.46 8.16 2jm5A20 ARG 22 HA -0.02 0.13 0.35 -0.75 4.34 4.05 2jm5A20 ARG 22 HB2 -0.03 -0.02 0.12 -0.04 1.90 1.93 2jm5A20 ARG 22 HB3 -0.00 0.05 0.03 -0.04 1.80 1.84 2jm5A20 ARG 22 HG2 -0.02 0.04 0.00 -0.04 1.67 1.66 2jm5A20 ARG 22 HG3 -0.05 0.02 0.08 -0.04 1.67 1.67 2jm5A20 ARG 22 HD2 -0.02 0.03 0.01 -0.04 3.22 3.21 2jm5A20 ARG 22 HD3 -0.02 0.00 0.03 -0.04 3.22 3.18 2jm5A20 ASP 23 H 0.09 0.13 -0.12 -0.55 8.40 7.95 2jm5A20 ASP 23 HA 0.13 0.16 0.54 -0.75 4.63 4.70 2jm5A20 ASP 23 HB2 0.32 0.07 -0.02 -0.04 2.71 3.03 2jm5A20 ASP 23 HB3 0.18 0.10 -0.02 -0.04 2.70 2.92 2jm5A20 GLY 24 H 0.07 0.14 -0.63 -0.55 8.43 7.46 2jm5A20 GLY 24 HA2 -0.98 0.09 0.64 -0.51 4.01 3.25 2jm5A20 GLY 24 HA3 -1.31 0.20 0.37 -0.51 4.01 2.77 2jm5A20 LEU 25 H -0.19 0.89 0.19 -0.55 8.37 8.71 2jm5A20 LEU 25 HA -0.14 -0.01 0.43 -0.75 4.35 3.88 2jm5A20 LEU 25 HB2 -0.06 0.05 0.12 -0.04 1.64 1.71 2jm5A20 LEU 25 HB3 -0.06 0.13 0.16 -0.04 1.64 1.83 2jm5A20 LEU 25 HG -0.03 -0.11 -0.11 -0.04 1.64 1.36 2jm5A20 LEU 25 HD13 0.03 0.00 -0.02 -0.04 0.93 0.89 2jm5A20 LEU 25 HD23 -0.01 -0.00 -0.08 -0.04 0.89 0.75 2jm5A20 GLU 26 H -0.02 0.39 -0.43 -0.55 8.60 7.99 2jm5A20 GLU 26 HA 0.02 0.02 0.37 -0.75 4.29 3.94 2jm5A20 GLU 26 HB2 0.03 0.13 0.11 -0.04 2.09 2.32 2jm5A20 GLU 26 HB3 0.08 0.05 0.09 -0.04 1.99 2.17 2jm5A20 GLU 26 HG2 0.06 0.03 -0.02 -0.04 2.34 2.37 2jm5A20 GLU 26 HG3 0.07 -0.02 -0.11 -0.04 2.34 2.24 2jm5A20 ALA 27 H 0.04 0.26 -0.44 -0.55 8.40 7.72 2jm5A20 ALA 27 HA 0.24 0.04 0.41 -0.75 4.34 4.28 2jm5A20 ALA 27 HB3 0.49 0.04 0.12 -0.04 1.41 2.02 2jm5A20 PHE 28 H -0.08 0.75 -0.14 -0.55 8.34 8.32 2jm5A20 PHE 28 HA -0.41 0.05 0.42 -0.75 4.62 3.92 2jm5A20 PHE 28 HB2 -0.72 0.04 0.04 -0.04 3.15 2.47 2jm5A20 PHE 28 HB3 -0.25 0.06 0.06 -0.04 3.06 2.88 2jm5A20 PHE 28 HD2 -0.42 0.02 -0.11 -0.04 7.28 6.73 2jm5A20 PHE 28 HE2 0.14 -0.02 -0.26 -0.04 7.38 7.21 2jm5A20 PHE 28 HZ 0.09 -0.01 -0.08 -0.04 7.32 7.28 2jm5A20 THR 29 H 0.05 0.66 -0.16 -0.55 8.28 8.29 2jm5A20 THR 29 HA -0.04 -0.03 0.44 -0.75 4.39 4.00 2jm5A20 THR 29 HB -0.02 0.07 0.11 -0.04 4.32 4.44 2jm5A20 THR 29 HG23 -0.01 0.00 0.04 -0.04 1.22 1.22 2jm5A20 ARG 30 H 0.04 0.74 -0.20 -0.55 8.46 8.49 2jm5A20 ARG 30 HA -0.03 -0.02 0.36 -0.75 4.34 3.90 2jm5A20 ARG 30 HB2 0.04 -0.05 0.08 -0.04 1.90 1.93 2jm5A20 ARG 30 HB3 0.05 0.05 0.12 -0.04 1.80 1.98 2jm5A20 ARG 30 HG2 0.15 0.19 0.25 -0.04 1.67 2.22 2jm5A20 ARG 30 HG3 0.17 -0.03 -0.05 -0.04 1.67 1.72 2jm5A20 ARG 30 HD2 0.11 0.00 -0.03 -0.04 3.22 3.26 2jm5A20 ARG 30 HD3 0.16 -0.02 0.00 -0.04 3.22 3.33 2jm5A20 PHE 31 H 0.16 0.44 -0.33 -0.55 8.34 8.06 2jm5A20 PHE 31 HA -0.02 0.03 0.46 -0.75 4.62 4.33 2jm5A20 PHE 31 HB2 0.19 0.01 0.15 -0.04 3.15 3.45 2jm5A20 PHE 31 HB3 -0.18 0.19 0.19 -0.04 3.06 3.23 2jm5A20 PHE 31 HD2 -0.20 -0.02 -0.02 -0.04 7.28 7.00 2jm5A20 PHE 31 HE2 -0.00 -0.01 0.00 -0.04 7.38 7.33 2jm5A20 PHE 31 HZ 0.02 -0.01 -0.13 -0.04 7.32 7.16 2jm5A20 LEU 32 H -0.14 0.45 -0.27 -0.55 8.37 7.86 2jm5A20 LEU 32 HA -0.32 0.09 0.42 -0.75 4.35 3.78 2jm5A20 LEU 32 HB2 -0.35 0.21 0.09 -0.04 1.64 1.54 2jm5A20 LEU 32 HB3 -0.14 0.02 0.08 -0.04 1.64 1.56 2jm5A20 LEU 32 HG -0.09 -0.16 -0.56 -0.04 1.64 0.79 2jm5A20 LEU 32 HD13 -0.13 0.02 -0.02 -0.04 0.93 0.75 2jm5A20 LEU 32 HD23 0.05 -0.02 -0.03 -0.04 0.89 0.85 2jm5A20 LYS 33 H -0.14 0.78 0.00 -0.55 8.42 8.51 2jm5A20 LYS 33 HA -0.18 -0.13 0.56 -0.75 4.32 3.81 2jm5A20 LYS 33 HB2 -0.13 0.11 0.14 -0.04 1.87 1.96 2jm5A20 LYS 33 HB3 -0.17 -0.01 0.06 -0.04 1.79 1.63 2jm5A20 LYS 33 HG2 -0.09 -0.14 0.02 -0.04 1.46 1.22 2jm5A20 LYS 33 HG3 -0.08 0.34 -0.08 -0.04 1.46 1.60 2jm5A20 LYS 33 HD2 -0.05 0.03 -0.07 -0.04 1.69 1.56 2jm5A20 LYS 33 HD3 -0.06 -0.00 -0.03 -0.04 1.68 1.55 2jm5A20 LYS 33 HE2 -0.03 -0.03 -0.13 -0.04 2.99 2.76 2jm5A20 LYS 33 HE3 -0.03 0.02 -0.06 -0.04 2.99 2.88 2jm5A20 THR 34 H -0.21 0.55 -0.16 -0.55 8.28 7.92 2jm5A20 THR 34 HA -0.34 0.05 0.35 -0.75 4.39 3.69 2jm5A20 THR 34 HB -0.12 0.09 0.16 -0.04 4.32 4.41 2jm5A20 THR 34 HG23 -0.20 0.04 0.01 -0.04 1.22 1.03 2jm5A20 GLU 35 H -0.28 0.15 -0.65 -0.55 8.60 7.28 2jm5A20 GLU 35 HA -0.03 0.21 0.88 -0.75 4.29 4.60 2jm5A20 GLU 35 HB2 -0.09 -0.02 0.15 -0.04 2.09 2.09 2jm5A20 GLU 35 HB3 -0.25 0.01 0.03 -0.04 1.99 1.74 2jm5A20 GLU 35 HG2 -0.36 0.16 0.16 -0.04 2.34 2.26 2jm5A20 GLU 35 HG3 -0.15 -0.07 -0.10 -0.04 2.34 1.99 2jm5A20 PHE 36 H -0.36 0.37 -0.37 -0.55 8.34 7.43 2jm5A20 PHE 36 HA -0.05 -0.01 0.40 -0.75 4.62 4.20 2jm5A20 PHE 36 HB2 -0.05 0.21 0.08 -0.04 3.15 3.36 2jm5A20 PHE 36 HB3 -0.03 -0.06 0.24 -0.04 3.06 3.17 2jm5A20 PHE 36 HD2 -0.04 -0.01 -0.16 -0.04 7.28 7.03 2jm5A20 PHE 36 HE2 -0.03 -0.02 0.00 -0.04 7.38 7.29 2jm5A20 PHE 36 HZ -0.02 -0.04 0.00 -0.04 7.32 7.22 2jm5A20 SER 37 H -0.07 0.69 0.06 -0.55 8.46 8.60 2jm5A20 SER 37 HA 0.01 0.27 0.89 -0.75 4.49 4.91 2jm5A20 SER 37 HB2 -0.08 -0.01 0.06 -0.04 3.95 3.88 2jm5A20 SER 37 HB3 -0.02 -0.07 0.14 -0.04 3.93 3.94 2jm5A20 GLU 38 H -0.04 0.22 -0.17 -0.55 8.60 8.07 2jm5A20 GLU 38 HA -0.08 0.02 0.12 -0.75 4.29 3.60 2jm5A20 GLU 38 HB2 -0.07 -0.01 0.04 -0.04 2.09 2.01 2jm5A20 GLU 38 HB3 -0.09 0.03 -0.05 -0.04 1.99 1.84 2jm5A20 GLU 38 HG2 -0.02 0.03 -0.00 -0.04 2.34 2.31 2jm5A20 GLU 38 HG3 -0.01 0.02 -0.19 -0.04 2.34 2.11 2jm5A20 GLU 39 H 0.01 0.20 -0.46 -0.55 8.60 7.81 2jm5A20 GLU 39 HA 0.02 0.04 0.22 -0.75 4.29 3.82 2jm5A20 GLU 39 HB2 0.12 0.12 -0.05 -0.04 2.09 2.24 2jm5A20 GLU 39 HB3 0.40 0.01 -0.01 -0.04 1.99 2.36 2jm5A20 GLU 39 HG2 0.19 0.09 -0.02 -0.04 2.34 2.56 2jm5A20 GLU 39 HG3 0.16 -0.05 -0.04 -0.04 2.34 2.37 2jm5A20 ASN 40 H -0.07 0.46 -0.46 -0.55 8.53 7.92 2jm5A20 ASN 40 HA -0.20 0.11 0.59 -0.75 4.76 4.51 2jm5A20 ASN 40 HB2 -0.05 0.12 0.13 -0.04 2.88 3.05 2jm5A20 ASN 40 HB3 -0.09 -0.04 0.03 -0.04 2.79 2.65 2jm5A20 ASN 40 HD21 -0.02 0.03 0.05 -0.04 7.03 7.05 2jm5A20 ASN 40 HD22 -0.04 0.01 0.05 -0.04 7.74 7.72 2jm5A20 ILE 41 H -0.17 0.27 -0.00 -0.55 8.25 7.80 2jm5A20 ILE 41 HA -0.98 0.09 0.40 -0.75 4.18 2.93 2jm5A20 ILE 41 HB -0.00 0.01 0.08 -0.04 1.89 1.93 2jm5A20 ILE 41 HG12 -0.55 0.00 -0.04 -0.04 1.49 0.86 2jm5A20 ILE 41 HG13 -0.32 -0.01 0.04 -0.04 1.21 0.87 2jm5A20 ILE 41 HG23 -0.14 0.04 0.06 -0.04 0.93 0.85 2jm5A20 ILE 41 HD13 0.19 0.01 -0.03 -0.04 0.88 1.02 2jm5A20 GLU 42 H -0.28 0.49 -0.10 -0.55 8.60 8.17 2jm5A20 GLU 42 HA -0.29 0.06 0.34 -0.75 4.29 3.65 2jm5A20 GLU 42 HB2 -0.13 0.14 -0.02 -0.04 2.09 2.05 2jm5A20 GLU 42 HB3 -0.11 0.02 -0.06 -0.04 1.99 1.80 2jm5A20 GLU 42 HG2 -0.07 0.01 -0.08 -0.04 2.34 2.16 2jm5A20 GLU 42 HG3 -0.09 0.01 -0.03 -0.04 2.34 2.19 2jm5A20 PHE 43 H -0.30 0.12 -0.84 -0.55 8.34 6.77 2jm5A20 PHE 43 HA -0.81 0.05 0.44 -0.75 4.62 3.54 2jm5A20 PHE 43 HB2 -0.64 0.24 0.22 -0.04 3.15 2.94 2jm5A20 PHE 43 HB3 -0.42 0.34 0.28 -0.04 3.06 3.23 2jm5A20 PHE 43 HD2 -0.51 0.04 -0.08 -0.04 7.28 6.69 2jm5A20 PHE 43 HE2 -0.03 -0.03 -0.26 -0.04 7.38 7.02 2jm5A20 PHE 43 HZ -0.02 -0.06 -0.11 -0.04 7.32 7.08 2jm5A20 TRP 44 H -0.35 0.49 -0.06 -0.55 7.97 7.50 2jm5A20 TRP 44 HA -0.34 0.10 0.74 -0.75 4.62 4.36 2jm5A20 TRP 44 HB2 -0.02 -0.05 0.12 -0.04 3.23 3.24 2jm5A20 TRP 44 HB3 0.13 -0.03 0.09 -0.04 3.23 3.38 2jm5A20 TRP 44 HD1 0.21 -0.06 0.08 -0.04 7.22 7.40 2jm5A20 TRP 44 HE1 0.18 -0.04 -0.23 -0.04 10.20 10.07 2jm5A20 TRP 44 HE3 -0.04 -0.07 -0.61 -0.04 7.59 6.82 2jm5A20 TRP 44 HZ2 -0.11 -0.03 -0.01 -0.04 7.44 7.25 2jm5A20 TRP 44 HZ3 -0.07 0.01 -0.05 -0.04 7.13 6.98 2jm5A20 TRP 44 HH2 -0.17 0.00 0.01 -0.04 7.19 6.99 2jm5A20 ILE 45 H -0.32 0.36 -0.40 -0.55 8.25 7.34 2jm5A20 ILE 45 HA 0.25 0.03 0.53 -0.75 4.18 4.23 2jm5A20 ILE 45 HB -0.20 0.01 0.16 -0.04 1.89 1.82 2jm5A20 ILE 45 HG12 0.17 -0.03 0.02 -0.04 1.49 1.61 2jm5A20 ILE 45 HG13 -0.48 0.20 0.03 -0.04 1.21 0.92 2jm5A20 ILE 45 HG23 -0.02 -0.00 -0.11 -0.04 0.93 0.76 2jm5A20 ILE 45 HD13 -0.12 -0.02 -0.10 -0.04 0.88 0.60 2jm5A20 ALA 46 H -0.18 0.52 -0.36 -0.55 8.40 7.83 2jm5A20 ALA 46 HA -0.03 0.04 0.46 -0.75 4.34 4.05 2jm5A20 ALA 46 HB3 -0.24 0.07 0.13 -0.04 1.41 1.32 2jm5A20 CYS 47 H -0.19 0.32 -0.21 -0.55 8.50 7.87 2jm5A20 CYS 47 HA 0.01 0.06 0.45 -0.75 4.58 4.34 2jm5A20 CYS 47 HB2 -0.24 0.00 0.06 -0.04 2.97 2.75 2jm5A20 CYS 47 HB3 -0.00 0.11 0.13 -0.04 2.97 3.16 2jm5A20 GLU 48 H 0.09 0.64 -0.13 -0.55 8.60 8.65 2jm5A20 GLU 48 HA -0.02 0.03 0.54 -0.75 4.29 4.08 2jm5A20 GLU 48 HB2 0.11 0.07 0.14 -0.04 2.09 2.37 2jm5A20 GLU 48 HB3 0.03 -0.02 0.03 -0.04 1.99 1.99 2jm5A20 GLU 48 HG2 0.19 0.30 0.04 -0.04 2.34 2.82 2jm5A20 GLU 48 HG3 0.12 -0.02 -0.05 -0.04 2.34 2.36 2jm5A20 ASP 49 H 0.06 0.62 -0.11 -0.55 8.40 8.42 2jm5A20 ASP 49 HA 0.03 0.03 0.46 -0.75 4.63 4.39 2jm5A20 ASP 49 HB2 0.03 -0.03 0.10 -0.04 2.71 2.78 2jm5A20 ASP 49 HB3 0.06 0.13 0.17 -0.04 2.70 3.01 2jm5A20 PHE 50 H 0.18 0.31 -0.45 -0.55 8.34 7.83 2jm5A20 PHE 50 HA 0.00 0.00 0.34 -0.75 4.62 4.21 2jm5A20 PHE 50 HB2 0.02 0.22 0.17 -0.04 3.15 3.51 2jm5A20 PHE 50 HB3 0.01 0.13 0.27 -0.04 3.06 3.42 2jm5A20 PHE 50 HD2 0.02 0.14 -0.00 -0.04 7.28 7.39 2jm5A20 PHE 50 HE2 -0.00 0.14 0.06 -0.04 7.38 7.54 2jm5A20 PHE 50 HZ -0.02 0.10 0.06 -0.04 7.32 7.41 2jm5A20 LYS 51 H 0.10 0.59 -0.06 -0.55 8.42 8.49 2jm5A20 LYS 51 HA -0.05 -0.06 0.38 -0.75 4.32 3.84 2jm5A20 LYS 51 HB2 -0.26 -0.15 -0.01 -0.04 1.87 1.41 2jm5A20 LYS 51 HB3 -0.33 0.07 0.12 -0.04 1.79 1.61 2jm5A20 LYS 51 HG2 -0.05 0.25 0.26 -0.04 1.46 1.88 2jm5A20 LYS 51 HG3 -0.03 0.01 -0.17 -0.04 1.46 1.23 2jm5A20 LYS 51 HD2 -0.05 -0.07 -0.04 -0.04 1.69 1.49 2jm5A20 LYS 51 HD3 -0.21 -0.06 -0.01 -0.04 1.68 1.35 2jm5A20 LYS 51 HE2 -0.03 0.01 0.04 -0.04 2.99 2.97 2jm5A20 LYS 51 HE3 0.00 0.01 -0.03 -0.04 2.99 2.94 2jm5A20 LYS 52 H -0.02 0.36 -0.42 -0.55 8.42 7.79 2jm5A20 LYS 52 HA -0.02 0.05 0.53 -0.75 4.32 4.12 2jm5A20 LYS 52 HB2 -0.01 -0.08 0.12 -0.04 1.87 1.86 2jm5A20 LYS 52 HB3 -0.01 -0.05 0.06 -0.04 1.79 1.75 2jm5A20 LYS 52 HG2 0.00 0.19 0.16 -0.04 1.46 1.77 2jm5A20 LYS 52 HG3 -0.01 0.06 -0.13 -0.04 1.46 1.34 2jm5A20 LYS 52 HD2 0.00 -0.04 -0.03 -0.04 1.69 1.58 2jm5A20 LYS 52 HD3 0.01 -0.06 -0.01 -0.04 1.68 1.58 2jm5A20 LYS 52 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.91 2jm5A20 LYS 52 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.94 2jm5A20 SER 53 H -0.11 0.39 -0.55 -0.55 8.46 7.64 2jm5A20 SER 53 HA -0.06 0.03 0.53 -0.75 4.49 4.23 2jm5A20 SER 53 HB2 -0.28 0.14 0.07 -0.04 3.95 3.84 2jm5A20 SER 53 HB3 -0.12 -0.13 0.00 -0.04 3.93 3.64 2jm5A20 LYS 54 H -0.06 0.17 0.13 -0.55 8.42 8.10 2jm5A20 LYS 54 HA -0.07 0.16 0.98 -0.75 4.32 4.64 2jm5A20 LYS 54 HB2 -0.03 -0.05 0.06 -0.04 1.87 1.82 2jm5A20 LYS 54 HB3 -0.04 0.12 -0.07 -0.04 1.79 1.76 2jm5A20 LYS 54 HG2 -0.02 0.03 0.04 -0.04 1.46 1.46 2jm5A20 LYS 54 HG3 -0.03 -0.01 0.16 -0.04 1.46 1.54 2jm5A20 LYS 54 HD2 -0.03 -0.03 0.06 -0.04 1.69 1.66 2jm5A20 LYS 54 HD3 -0.02 -0.01 -0.00 -0.04 1.68 1.61 2jm5A20 LYS 54 HE2 -0.02 0.00 0.07 -0.04 2.99 3.01 2jm5A20 LYS 54 HE3 -0.01 -0.02 0.03 -0.04 2.99 2.95 2jm5A20 GLY 55 H -0.07 0.21 -0.09 -0.55 8.43 7.94 2jm5A20 GLY 55 HA2 -0.02 0.08 0.32 -0.51 4.01 3.88 2jm5A20 GLY 55 HA3 -0.03 0.16 0.86 -0.51 4.01 4.49 2jm5A20 PRO 56 HA -0.02 0.14 0.35 -0.51 4.44 4.39 2jm5A20 PRO 56 HB2 0.07 0.05 0.06 -0.04 2.28 2.42 2jm5A20 PRO 56 HB3 0.03 0.11 0.13 -0.04 2.02 2.24 2jm5A20 PRO 56 HG2 0.01 0.09 0.11 -0.04 2.03 2.19 2jm5A20 PRO 56 HG3 -0.01 0.08 0.11 -0.04 2.03 2.17 2jm5A20 PRO 56 HD2 0.00 0.11 0.21 -0.04 3.68 3.96 2jm5A20 PRO 56 HD3 -0.01 0.15 0.22 -0.04 3.65 3.96 2jm5A20 GLN 57 H 0.04 0.14 -0.19 -0.55 8.47 7.91 2jm5A20 GLN 57 HA 0.21 0.14 0.47 -0.75 4.36 4.43 2jm5A20 GLN 57 HB2 0.02 -0.00 0.08 -0.04 2.15 2.21 2jm5A20 GLN 57 HB3 0.01 0.05 0.05 -0.04 2.02 2.09 2jm5A20 GLN 57 HG2 0.01 -0.06 0.05 -0.04 2.40 2.37 2jm5A20 GLN 57 HG3 -0.01 0.05 0.03 -0.04 2.39 2.42 2jm5A20 GLN 57 HE21 -0.05 0.00 0.01 -0.04 6.97 6.90 2jm5A20 GLN 57 HE22 -0.12 0.04 0.01 -0.04 7.69 7.58 2jm5A20 GLN 58 H 0.02 0.10 -0.31 -0.55 8.47 7.73 2jm5A20 GLN 58 HA 0.04 0.02 0.29 -0.75 4.36 3.95 2jm5A20 GLN 58 HB2 -0.02 -0.06 0.07 -0.04 2.15 2.11 2jm5A20 GLN 58 HB3 -0.07 0.27 -0.02 -0.04 2.02 2.16 2jm5A20 GLN 58 HG2 -0.04 0.04 -0.04 -0.04 2.40 2.32 2jm5A20 GLN 58 HG3 -0.06 0.01 -0.08 -0.04 2.39 2.22 2jm5A20 GLN 58 HE21 0.02 0.03 0.00 -0.04 6.97 6.99 2jm5A20 GLN 58 HE22 0.03 -0.00 0.01 -0.04 7.69 7.69 2jm5A20 ILE 59 H -0.01 0.20 -0.67 -0.55 8.25 7.22 2jm5A20 ILE 59 HA -0.19 0.06 0.35 -0.75 4.18 3.64 2jm5A20 ILE 59 HB -0.09 0.25 0.12 -0.04 1.89 2.13 2jm5A20 ILE 59 HG12 -0.11 0.06 -0.01 -0.04 1.49 1.39 2jm5A20 ILE 59 HG13 -0.12 -0.07 -0.12 -0.04 1.21 0.86 2jm5A20 ILE 59 HG23 0.07 -0.01 -0.36 -0.04 0.93 0.59 2jm5A20 ILE 59 HD13 -0.46 -0.02 -0.24 -0.04 0.88 0.12 2jm5A20 HIS 60 H 0.16 0.36 -0.06 -0.55 8.41 8.32 2jm5A20 HIS 60 HA 0.06 0.07 0.33 -0.75 4.63 4.34 2jm5A20 HIS 60 HB2 0.03 0.05 0.20 -0.04 3.26 3.50 2jm5A20 HIS 60 HB3 0.02 0.00 0.04 -0.04 3.20 3.22 2jm5A20 HIS 60 HD2 -0.01 0.07 0.04 -0.04 6.97 7.03 2jm5A20 HIS 60 HE1 -0.01 -0.07 -0.03 -0.04 7.75 7.60 2jm5A20 LEU 61 H 0.18 0.44 -0.18 -0.55 8.37 8.26 2jm5A20 LEU 61 HA 0.10 0.04 0.30 -0.75 4.35 4.04 2jm5A20 LEU 61 HB2 0.11 -0.01 0.14 -0.04 1.64 1.84 2jm5A20 LEU 61 HB3 0.08 -0.01 0.01 -0.04 1.64 1.68 2jm5A20 LEU 61 HG 0.09 0.40 0.09 -0.04 1.64 2.18 2jm5A20 LEU 61 HD13 0.04 -0.03 -0.06 -0.04 0.93 0.85 2jm5A20 LEU 61 HD23 0.05 -0.02 -0.01 -0.04 0.89 0.87 2jm5A20 LYS 62 H 0.20 0.43 -0.07 -0.55 8.42 8.43 2jm5A20 LYS 62 HA 0.16 -0.00 0.34 -0.75 4.32 4.06 2jm5A20 LYS 62 HB2 0.53 0.22 0.17 -0.04 1.87 2.75 2jm5A20 LYS 62 HB3 0.38 -0.05 0.02 -0.04 1.79 2.10 2jm5A20 LYS 62 HG2 0.13 -0.06 0.02 -0.04 1.46 1.52 2jm5A20 LYS 62 HG3 0.14 0.05 0.09 -0.04 1.46 1.69 2jm5A20 LYS 62 HD2 0.09 -0.03 -0.01 -0.04 1.69 1.71 2jm5A20 LYS 62 HD3 0.15 0.05 -0.01 -0.04 1.68 1.83 2jm5A20 LYS 62 HE2 0.25 0.00 -0.02 -0.04 2.99 3.18 2jm5A20 LYS 62 HE3 0.12 -0.04 -0.01 -0.04 2.99 3.02 2jm5A20 ALA 63 H 0.33 0.76 -0.15 -0.55 8.40 8.80 2jm5A20 ALA 63 HA 0.06 -0.05 0.42 -0.75 4.34 4.01 2jm5A20 ALA 63 HB3 -0.07 0.02 0.07 -0.04 1.41 1.39 2jm5A20 LYS 64 H 0.12 0.57 -0.12 -0.55 8.42 8.44 2jm5A20 LYS 64 HA 0.12 -0.02 0.37 -0.75 4.32 4.03 2jm5A20 LYS 64 HB2 0.07 0.17 0.19 -0.04 1.87 2.25 2jm5A20 LYS 64 HB3 0.10 0.11 0.16 -0.04 1.79 2.12 2jm5A20 LYS 64 HG2 0.06 -0.00 0.01 -0.04 1.46 1.49 2jm5A20 LYS 64 HG3 0.11 -0.06 -0.03 -0.04 1.46 1.44 2jm5A20 LYS 64 HD2 0.06 -0.11 0.06 -0.04 1.69 1.67 2jm5A20 LYS 64 HD3 -0.05 0.11 -0.01 -0.04 1.68 1.68 2jm5A20 LYS 64 HE2 0.02 0.03 -0.02 -0.04 2.99 2.98 2jm5A20 LYS 64 HE3 0.09 -0.03 -0.01 -0.04 2.99 3.00 2jm5A20 ALA 65 H 0.13 0.44 -0.30 -0.55 8.40 8.12 2jm5A20 ALA 65 HA 0.08 0.03 0.40 -0.75 4.34 4.09 2jm5A20 ALA 65 HB3 0.07 0.03 0.08 -0.04 1.41 1.56 2jm5A20 ILE 66 H 0.10 0.70 -0.01 -0.55 8.25 8.50 2jm5A20 ILE 66 HA 0.16 0.02 0.37 -0.75 4.18 3.97 2jm5A20 ILE 66 HB -0.23 0.09 0.14 -0.04 1.89 1.84 2jm5A20 ILE 66 HG12 -0.03 -0.05 0.02 -0.04 1.49 1.39 2jm5A20 ILE 66 HG13 -0.01 0.27 0.12 -0.04 1.21 1.55 2jm5A20 ILE 66 HG23 -0.79 -0.03 -0.06 -0.04 0.93 0.00 2jm5A20 ILE 66 HD13 -0.28 -0.03 -0.13 -0.04 0.88 0.41 2jm5A20 TYR 67 H 0.32 0.72 -0.21 -0.55 8.29 8.58 2jm5A20 TYR 67 HA 0.22 -0.10 0.44 -0.75 4.56 4.36 2jm5A20 TYR 67 HB2 0.24 0.06 0.08 -0.04 3.06 3.40 2jm5A20 TYR 67 HB3 0.12 0.22 0.23 -0.04 2.98 3.51 2jm5A20 TYR 67 HD2 0.12 0.02 -0.04 -0.04 7.15 7.21 2jm5A20 TYR 67 HE2 0.04 -0.01 -0.14 -0.04 6.85 6.70 2jm5A20 GLU 68 H 0.21 0.72 -0.01 -0.55 8.60 8.97 2jm5A20 GLU 68 HA -0.16 -0.05 0.24 -0.75 4.29 3.57 2jm5A20 GLU 68 HB2 0.04 0.14 0.14 -0.04 2.09 2.37 2jm5A20 GLU 68 HB3 0.00 -0.04 0.06 -0.04 1.99 1.96 2jm5A20 GLU 68 HG2 0.33 0.00 0.12 -0.04 2.34 2.76 2jm5A20 GLU 68 HG3 0.12 -0.01 0.02 -0.04 2.34 2.44 2jm5A20 LYS 69 H -0.06 0.28 -0.66 -0.55 8.42 7.43 2jm5A20 LYS 69 HA -0.24 0.09 0.68 -0.75 4.32 4.10 2jm5A20 LYS 69 HB2 -0.22 0.04 0.04 -0.04 1.87 1.69 2jm5A20 LYS 69 HB3 -0.40 0.06 0.10 -0.04 1.79 1.51 2jm5A20 LYS 69 HG2 -1.55 -0.03 -0.10 -0.04 1.46 -0.26 2jm5A20 LYS 69 HG3 -0.45 -0.03 0.06 -0.04 1.46 1.01 2jm5A20 LYS 69 HD2 -0.30 -0.01 -0.06 -0.04 1.69 1.28 2jm5A20 LYS 69 HD3 -0.32 -0.03 -0.04 -0.04 1.68 1.25 2jm5A20 LYS 69 HE2 -0.12 0.07 -0.06 -0.04 2.99 2.84 2jm5A20 LYS 69 HE3 -0.07 -0.04 -0.05 -0.04 2.99 2.79 2jm5A20 PHE 70 H -0.00 0.33 -0.05 -0.55 8.34 8.07 2jm5A20 PHE 70 HA -0.00 0.07 0.86 -0.75 4.62 4.79 2jm5A20 PHE 70 HB2 0.10 0.14 0.16 -0.04 3.15 3.50 2jm5A20 PHE 70 HB3 0.27 -0.08 -0.11 -0.04 3.06 3.10 2jm5A20 PHE 70 HD2 -0.04 0.07 -0.03 -0.04 7.28 7.24 2jm5A20 PHE 70 HE2 -0.04 -0.03 -0.05 -0.04 7.38 7.22 2jm5A20 PHE 70 HZ -0.02 -0.03 -0.07 -0.04 7.32 7.16 2jm5A20 ILE 71 H 0.17 0.31 0.35 -0.55 8.25 8.52 2jm5A20 ILE 71 HA 0.12 -0.03 0.37 -0.75 4.18 3.88 2jm5A20 ILE 71 HB -0.04 0.06 0.18 -0.04 1.89 2.04 2jm5A20 ILE 71 HG12 0.23 0.09 0.03 -0.04 1.49 1.80 2jm5A20 ILE 71 HG13 0.62 -0.01 -0.02 -0.04 1.21 1.76 2jm5A20 ILE 71 HG23 0.25 -0.03 -0.02 -0.04 0.93 1.09 2jm5A20 ILE 71 HD13 0.43 -0.02 -0.06 -0.04 0.88 1.18 2jm5A20 GLN 72 H -0.19 0.33 -0.24 -0.55 8.47 7.82 2jm5A20 GLN 72 HA -0.23 0.02 0.39 -0.75 4.36 3.78 2jm5A20 GLN 72 HB2 -0.36 0.03 -0.04 -0.04 2.15 1.73 2jm5A20 GLN 72 HB3 -0.15 0.08 -0.15 -0.04 2.02 1.77 2jm5A20 GLN 72 HG2 -0.10 0.12 -0.08 -0.04 2.40 2.30 2jm5A20 GLN 72 HG3 -0.08 -0.25 -0.08 -0.04 2.39 1.94 2jm5A20 GLN 72 HE21 -0.03 -0.05 0.02 -0.04 6.97 6.88 2jm5A20 GLN 72 HE22 0.00 0.04 0.01 -0.04 7.69 7.70 2jm5A20 THR 73 H -0.05 0.07 0.18 -0.55 8.28 7.93 2jm5A20 THR 73 HA -0.01 0.23 0.62 -0.75 4.39 4.48 2jm5A20 THR 73 HB 0.02 -0.06 0.14 -0.04 4.32 4.38 2jm5A20 THR 73 HG23 0.04 0.02 -0.02 -0.04 1.22 1.21 2jm5A20 ASP 74 H -0.02 -0.03 0.04 -0.55 8.40 7.84 2jm5A20 ASP 74 HA -0.02 0.20 0.58 -0.75 4.63 4.64 2jm5A20 ASP 74 HB2 -0.01 0.04 0.14 -0.04 2.71 2.83 2jm5A20 ASP 74 HB3 -0.01 -0.03 0.07 -0.04 2.70 2.69 2jm5A20 ALA 75 H -0.05 0.02 -1.23 -0.55 8.40 6.59 2jm5A20 ALA 75 HA -0.08 0.12 0.24 -0.75 4.34 3.87 2jm5A20 ALA 75 HB3 -0.10 0.01 -0.19 -0.04 1.41 1.09 2jm5A20 PRO 76 HA -0.06 0.10 0.45 -0.51 4.44 4.43 2jm5A20 PRO 76 HB2 -0.09 0.00 0.02 -0.04 2.28 2.18 2jm5A20 PRO 76 HB3 -0.06 -0.00 0.13 -0.04 2.02 2.04 2jm5A20 PRO 76 HG2 -0.18 0.04 0.13 -0.04 2.03 1.98 2jm5A20 PRO 76 HG3 -0.10 -0.01 0.09 -0.04 2.03 1.97 2jm5A20 PRO 76 HD2 -0.14 0.18 0.34 -0.04 3.68 4.03 2jm5A20 PRO 76 HD3 -0.08 0.12 0.20 -0.04 3.65 3.85 2jm5A20 LYS 77 H -0.13 0.12 -0.23 -0.55 8.42 7.62 2jm5A20 LYS 77 HA -0.04 0.15 0.97 -0.75 4.32 4.64 2jm5A20 LYS 77 HB2 -0.26 0.24 0.27 -0.04 1.87 2.07 2jm5A20 LYS 77 HB3 0.06 -0.05 0.02 -0.04 1.79 1.78 2jm5A20 LYS 77 HG2 -0.24 -0.07 -0.13 -0.04 1.46 0.98 2jm5A20 LYS 77 HG3 -0.61 -0.07 -0.03 -0.04 1.46 0.71 2jm5A20 LYS 77 HD2 -0.06 -0.06 -0.05 -0.04 1.69 1.48 2jm5A20 LYS 77 HD3 0.06 -0.08 -0.01 -0.04 1.68 1.61 2jm5A20 LYS 77 HE2 -0.02 0.12 0.16 -0.04 2.99 3.22 2jm5A20 LYS 77 HE3 -0.05 0.03 -0.13 -0.04 2.99 2.79 2jm5A20 GLU 78 H -0.05 0.20 0.18 -0.55 8.60 8.38 2jm5A20 GLU 78 HA 0.01 0.35 0.45 -0.75 4.29 4.34 2jm5A20 GLU 78 HB2 -0.02 0.09 -0.32 -0.04 2.09 1.79 2jm5A20 GLU 78 HB3 -0.00 0.05 0.17 -0.04 1.99 2.16 2jm5A20 GLU 78 HG2 -0.01 0.08 0.28 -0.04 2.34 2.66 2jm5A20 GLU 78 HG3 -0.00 0.06 0.11 -0.04 2.34 2.46 2jm5A20 VAL 79 H -0.00 0.31 0.21 -0.55 8.24 8.20 2jm5A20 VAL 79 HA -0.08 0.21 0.95 -0.75 4.13 4.45 2jm5A20 VAL 79 HB -0.17 -0.02 -0.04 -0.04 2.12 1.85 2jm5A20 VAL 79 HG13 -0.64 -0.03 -0.14 -0.04 0.97 0.12 2jm5A20 VAL 79 HG23 -0.13 0.05 -0.27 -0.04 0.95 0.57 2jm5A20 ASN 80 H -0.09 0.17 0.07 -0.55 8.53 8.13 2jm5A20 ASN 80 HA -0.01 0.17 0.43 -0.75 4.76 4.59 2jm5A20 ASN 80 HB2 -0.03 -0.06 0.14 -0.04 2.88 2.89 2jm5A20 ASN 80 HB3 -0.00 0.02 0.14 -0.04 2.79 2.90 2jm5A20 ASN 80 HD21 -0.00 -0.01 -0.01 -0.04 7.03 6.97 2jm5A20 ASN 80 HD22 -0.01 0.07 -0.02 -0.04 7.74 7.74 2jm5A20 LEU 81 H -0.04 0.76 -0.66 -0.55 8.37 7.89 2jm5A20 LEU 81 HA -0.02 -0.00 0.35 -0.75 4.35 3.93 2jm5A20 LEU 81 HB2 -0.16 -0.04 -0.12 -0.04 1.64 1.28 2jm5A20 LEU 81 HB3 -0.02 0.16 -0.01 -0.04 1.64 1.72 2jm5A20 LEU 81 HG 0.05 0.09 -0.13 -0.04 1.64 1.61 2jm5A20 LEU 81 HD13 0.05 -0.04 0.01 -0.04 0.93 0.91 2jm5A20 LEU 81 HD23 0.12 0.01 -0.09 -0.04 0.89 0.88 2jm5A20 ASP 82 H 0.05 0.10 0.14 -0.55 8.40 8.14 2jm5A20 ASP 82 HA 0.10 0.11 0.46 -0.75 4.63 4.55 2jm5A20 ASP 82 HB2 0.08 0.14 0.16 -0.04 2.71 3.05 2jm5A20 ASP 82 HB3 0.09 -0.06 0.15 -0.04 2.70 2.83 2jm5A20 PHE 83 H 0.23 0.20 0.21 -0.55 8.34 8.43 2jm5A20 PHE 83 HA 0.05 0.19 0.40 -0.75 4.62 4.51 2jm5A20 PHE 83 HB2 0.04 0.11 0.16 -0.04 3.15 3.42 2jm5A20 PHE 83 HB3 0.06 -0.05 0.16 -0.04 3.06 3.18 2jm5A20 PHE 83 HD2 0.06 0.01 -0.04 -0.04 7.28 7.26 2jm5A20 PHE 83 HE2 0.04 0.03 -0.02 -0.04 7.38 7.39 2jm5A20 PHE 83 HZ 0.04 0.03 -0.01 -0.04 7.32 7.33 2jm5A20 HIS 84 H 0.28 0.11 -0.07 -0.55 8.41 8.19 2jm5A20 HIS 84 HA -0.06 0.14 0.42 -0.75 4.63 4.37 2jm5A20 HIS 84 HB2 0.12 0.06 0.08 -0.04 3.26 3.48 2jm5A20 HIS 84 HB3 0.07 -0.02 0.04 -0.04 3.20 3.25 2jm5A20 HIS 84 HD2 0.04 -0.01 -0.10 -0.04 6.97 6.86 2jm5A20 HIS 84 HE1 0.02 0.05 -0.01 -0.04 7.75 7.76 2jm5A20 THR 85 H 0.07 0.02 -0.45 -0.55 8.28 7.37 2jm5A20 THR 85 HA -0.09 0.07 0.43 -0.75 4.39 4.05 2jm5A20 THR 85 HB 0.06 0.23 0.07 -0.04 4.32 4.63 2jm5A20 THR 85 HG23 0.09 -0.01 -0.23 -0.04 1.22 1.03 2jm5A20 LYS 86 H -0.02 0.64 -0.09 -0.55 8.42 8.40 2jm5A20 LYS 86 HA 0.06 -0.01 0.42 -0.75 4.32 4.04 2jm5A20 LYS 86 HB2 0.01 0.09 0.10 -0.04 1.87 2.02 2jm5A20 LYS 86 HB3 0.03 -0.02 0.07 -0.04 1.79 1.83 2jm5A20 LYS 86 HG2 -0.04 0.04 0.04 -0.04 1.46 1.46 2jm5A20 LYS 86 HG3 -0.26 0.04 0.01 -0.04 1.46 1.21 2jm5A20 LYS 86 HD2 0.06 -0.07 0.02 -0.04 1.69 1.66 2jm5A20 LYS 86 HD3 -0.03 -0.01 0.01 -0.04 1.68 1.62 2jm5A20 LYS 86 HE2 0.02 0.08 0.06 -0.04 2.99 3.10 2jm5A20 LYS 86 HE3 0.05 0.06 -0.01 -0.04 2.99 3.04 2jm5A20 GLU 87 H -0.24 0.50 -0.30 -0.55 8.60 8.01 2jm5A20 GLU 87 HA -0.19 0.03 0.42 -0.75 4.29 3.80 2jm5A20 GLU 87 HB2 -0.48 0.05 0.10 -0.04 2.09 1.71 2jm5A20 GLU 87 HB3 -0.23 0.11 0.23 -0.04 1.99 2.06 2jm5A20 GLU 87 HG2 -0.07 0.01 -0.23 -0.04 2.34 2.01 2jm5A20 GLU 87 HG3 -0.09 -0.01 0.00 -0.04 2.34 2.20 2jm5A20 VAL 88 H -0.24 0.57 -0.10 -0.55 8.24 7.92 2jm5A20 VAL 88 HA -0.11 0.04 0.35 -0.75 4.13 3.65 2jm5A20 VAL 88 HB -0.15 0.07 0.16 -0.04 2.12 2.16 2jm5A20 VAL 88 HG13 -0.08 -0.01 -0.02 -0.04 0.97 0.82 2jm5A20 VAL 88 HG23 -0.42 0.08 0.08 -0.04 0.95 0.65 2jm5A20 ILE 89 H -0.03 0.40 -0.31 -0.55 8.25 7.76 2jm5A20 ILE 89 HA -0.06 0.05 0.40 -0.75 4.18 3.82 2jm5A20 ILE 89 HB 0.18 0.15 0.15 -0.04 1.89 2.33 2jm5A20 ILE 89 HG12 0.05 0.05 0.06 -0.04 1.49 1.61 2jm5A20 ILE 89 HG13 0.06 0.34 0.10 -0.04 1.21 1.67 2jm5A20 ILE 89 HG23 0.23 -0.01 -0.09 -0.04 0.93 1.02 2jm5A20 ILE 89 HD13 0.33 -0.06 -0.06 -0.04 0.88 1.05 2jm5A20 THR 90 H 0.06 0.72 -0.05 -0.55 8.28 8.47 2jm5A20 THR 90 HA 0.13 -0.01 0.35 -0.75 4.39 4.09 2jm5A20 THR 90 HB 0.12 -0.05 0.07 -0.04 4.32 4.42 2jm5A20 THR 90 HG23 0.17 0.06 0.01 -0.04 1.22 1.42 2jm5A20 ASN 91 H -0.04 0.38 -0.44 -0.55 8.53 7.88 2jm5A20 ASN 91 HA -0.03 0.09 0.56 -0.75 4.76 4.62 2jm5A20 ASN 91 HB2 -0.04 0.09 0.10 -0.04 2.88 2.98 2jm5A20 ASN 91 HB3 -0.03 -0.05 0.07 -0.04 2.79 2.74 2jm5A20 ASN 91 HD21 -0.02 -0.04 -0.09 -0.04 7.03 6.84 2jm5A20 ASN 91 HD22 -0.01 -0.07 -0.06 -0.04 7.74 7.56 2jm5A20 SER 92 H -0.09 0.35 -0.15 -0.55 8.46 8.03 2jm5A20 SER 92 HA -0.08 0.16 0.76 -0.75 4.49 4.57 2jm5A20 SER 92 HB2 -0.11 0.01 0.07 -0.04 3.95 3.88 2jm5A20 SER 92 HB3 -0.09 -0.02 0.12 -0.04 3.93 3.89 2jm5A20 ILE 93 H -0.19 0.37 -0.18 -0.55 8.25 7.70 2jm5A20 ILE 93 HA -0.26 0.02 0.32 -0.75 4.18 3.50 2jm5A20 ILE 93 HB -0.58 0.11 0.03 -0.04 1.89 1.41 2jm5A20 ILE 93 HG12 -0.98 -0.04 -0.05 -0.04 1.49 0.38 2jm5A20 ILE 93 HG13 -0.30 0.01 -0.05 -0.04 1.21 0.83 2jm5A20 ILE 93 HG23 -0.68 0.04 -0.08 -0.04 0.93 0.17 2jm5A20 ILE 93 HD13 -0.14 -0.04 -0.24 -0.04 0.88 0.42 2jm5A20 THR 94 H -0.14 0.15 -0.41 -0.55 8.28 7.33 2jm5A20 THR 94 HA -0.05 0.03 0.40 -0.75 4.39 4.02 2jm5A20 THR 94 HB -0.05 -0.00 0.04 -0.04 4.32 4.27 2jm5A20 THR 94 HG23 -0.05 0.01 -0.12 -0.04 1.22 1.02 2jm5A20 GLN 95 H -0.10 0.36 -0.82 -0.55 8.47 7.36 2jm5A20 GLN 95 HA -0.07 0.10 0.59 -0.75 4.36 4.22 2jm5A20 GLN 95 HB2 -0.04 -0.05 0.09 -0.04 2.15 2.12 2jm5A20 GLN 95 HB3 -0.01 0.06 -0.10 -0.04 2.02 1.93 2jm5A20 GLN 95 HG2 -0.04 -0.05 -0.12 -0.04 2.40 2.14 2jm5A20 GLN 95 HG3 -0.06 0.01 0.13 -0.04 2.39 2.44 2jm5A20 GLN 95 HE21 -0.03 -0.01 0.02 -0.04 6.97 6.91 2jm5A20 GLN 95 HE22 -0.02 -0.04 0.00 -0.04 7.69 7.60 2jm5A20 PRO 96 HA -0.17 0.07 0.51 -0.51 4.44 4.34 2jm5A20 PRO 96 HB2 -0.07 0.04 -0.04 -0.04 2.28 2.17 2jm5A20 PRO 96 HB3 -0.22 0.01 0.07 -0.04 2.02 1.84 2jm5A20 PRO 96 HG2 -0.26 -0.07 -0.18 -0.04 2.03 1.47 2jm5A20 PRO 96 HG3 -0.11 0.08 0.01 -0.04 2.03 1.97 2jm5A20 PRO 96 HD2 -0.46 0.03 0.08 -0.04 3.68 3.29 2jm5A20 PRO 96 HD3 -0.15 0.42 -0.12 -0.04 3.65 3.76 2jm5A20 THR 97 H -0.09 0.04 0.12 -0.55 8.28 7.80 2jm5A20 THR 97 HA -0.03 0.28 0.84 -0.75 4.39 4.72 2jm5A20 THR 97 HB 0.02 -0.20 0.13 -0.04 4.32 4.22 2jm5A20 THR 97 HG23 -0.04 0.06 -0.12 -0.04 1.22 1.09 2jm5A20 LEU 98 H 0.04 0.17 0.13 -0.55 8.37 8.17 2jm5A20 LEU 98 HA -0.01 0.20 0.40 -0.75 4.35 4.19 2jm5A20 LEU 98 HB2 0.17 -0.11 0.15 -0.04 1.64 1.80 2jm5A20 LEU 98 HB3 0.04 0.12 0.15 -0.04 1.64 1.91 2jm5A20 LEU 98 HG 0.01 0.11 0.11 -0.04 1.64 1.82 2jm5A20 LEU 98 HD13 -0.14 0.04 0.02 -0.04 0.93 0.81 2jm5A20 LEU 98 HD23 -0.01 -0.05 0.08 -0.04 0.89 0.87 2jm5A20 HIS 99 H 0.18 0.08 -0.13 -0.55 8.41 8.00 2jm5A20 HIS 99 HA 0.07 0.24 0.83 -0.75 4.63 5.01 2jm5A20 HIS 99 HB2 -0.01 0.03 0.12 -0.04 3.26 3.37 2jm5A20 HIS 99 HB3 -0.00 -0.09 0.19 -0.04 3.20 3.25 2jm5A20 HIS 99 HD2 0.00 -0.03 -0.09 -0.04 6.97 6.81 2jm5A20 HIS 99 HE1 -0.04 0.02 -0.03 -0.04 7.75 7.66 2jm5A20 SER 100 H 0.02 0.51 -0.69 -0.55 8.46 7.76 2jm5A20 SER 100 HA -0.18 0.08 0.38 -0.75 4.49 4.02 2jm5A20 SER 100 HB2 -0.83 0.05 -0.01 -0.04 3.95 3.12 2jm5A20 SER 100 HB3 -0.22 -0.17 0.17 -0.04 3.93 3.67 2jm5A20 PHE 101 H -0.10 0.20 -0.22 -0.55 8.34 7.67 2jm5A20 PHE 101 HA 0.00 0.23 0.74 -0.75 4.62 4.84 2jm5A20 PHE 101 HB2 -0.18 0.05 0.02 -0.04 3.15 3.00 2jm5A20 PHE 101 HB3 -0.08 -0.05 0.07 -0.04 3.06 2.97 2jm5A20 PHE 101 HD2 -0.20 -0.00 -0.05 -0.04 7.28 6.99 2jm5A20 PHE 101 HE2 -0.35 0.03 -0.06 -0.04 7.38 6.96 2jm5A20 PHE 101 HZ -0.12 0.34 0.13 -0.04 7.32 7.64 2jm5A20 ASP 102 H 0.05 0.47 -0.66 -0.55 8.40 7.71 2jm5A20 ASP 102 HA 0.11 0.08 0.24 -0.75 4.63 4.30 2jm5A20 ASP 102 HB2 0.21 0.05 0.14 -0.04 2.71 3.08 2jm5A20 ASP 102 HB3 0.07 0.02 0.09 -0.04 2.70 2.84 2jm5A20 ALA 103 H 0.07 0.23 -0.18 -0.55 8.40 7.96 2jm5A20 ALA 103 HA 0.05 0.12 0.40 -0.75 4.34 4.17 2jm5A20 ALA 103 HB3 0.04 0.04 0.06 -0.04 1.41 1.51 2jm5A20 ALA 104 H 0.17 0.14 -0.42 -0.55 8.40 7.74 2jm5A20 ALA 104 HA 0.18 0.00 0.33 -0.75 4.34 4.10 2jm5A20 ALA 104 HB3 0.38 0.04 0.01 -0.04 1.41 1.80 2jm5A20 GLN 105 H 0.20 0.56 -0.21 -0.55 8.47 8.47 2jm5A20 GLN 105 HA 0.39 0.01 0.43 -0.75 4.36 4.44 2jm5A20 GLN 105 HB2 0.10 0.05 0.01 -0.04 2.15 2.28 2jm5A20 GLN 105 HB3 0.01 0.19 0.15 -0.04 2.02 2.32 2jm5A20 GLN 105 HG2 0.06 -0.03 0.03 -0.04 2.40 2.42 2jm5A20 GLN 105 HG3 -0.07 0.02 -0.05 -0.04 2.39 2.24 2jm5A20 GLN 105 HE21 -0.74 0.02 -0.07 -0.04 6.97 6.14 2jm5A20 GLN 105 HE22 -1.12 -0.00 -0.08 -0.04 7.69 6.44 2jm5A20 SER 106 H 0.05 0.46 -0.19 -0.55 8.46 8.24 2jm5A20 SER 106 HA -0.08 0.04 0.37 -0.75 4.49 4.07 2jm5A20 SER 106 HB2 -0.04 0.04 0.12 -0.04 3.95 4.02 2jm5A20 SER 106 HB3 0.04 0.13 0.19 -0.04 3.93 4.26 2jm5A20 ARG 107 H 0.13 0.54 -0.10 -0.55 8.46 8.48 2jm5A20 ARG 107 HA 0.11 0.02 0.39 -0.75 4.34 4.10 2jm5A20 ARG 107 HB2 0.13 0.06 0.22 -0.04 1.90 2.27 2jm5A20 ARG 107 HB3 0.08 -0.08 0.07 -0.04 1.80 1.83 2jm5A20 ARG 107 HG2 0.10 0.34 0.05 -0.04 1.67 2.12 2jm5A20 ARG 107 HG3 0.09 -0.13 0.02 -0.04 1.67 1.61 2jm5A20 ARG 107 HD2 0.08 -0.04 0.08 -0.04 3.22 3.30 2jm5A20 ARG 107 HD3 0.09 0.02 0.02 -0.04 3.22 3.31 2jm5A20 VAL 108 H 0.25 0.72 -0.08 -0.55 8.24 8.58 2jm5A20 VAL 108 HA 0.11 0.04 0.37 -0.75 4.13 3.89 2jm5A20 VAL 108 HB 0.59 0.10 0.12 -0.04 2.12 2.90 2jm5A20 VAL 108 HG13 0.05 0.03 -0.07 -0.04 0.97 0.94 2jm5A20 VAL 108 HG23 -0.36 0.01 -0.02 -0.04 0.95 0.54 2jm5A20 TYR 109 H 0.41 0.45 -0.30 -0.55 8.29 8.31 2jm5A20 TYR 109 HA 0.60 0.02 0.45 -0.75 4.56 4.87 2jm5A20 TYR 109 HB2 -0.43 0.02 0.10 -0.04 3.06 2.71 2jm5A20 TYR 109 HB3 -0.06 0.16 0.25 -0.04 2.98 3.29 2jm5A20 TYR 109 HD2 -0.22 0.06 -0.04 -0.04 7.15 6.92 2jm5A20 TYR 109 HE2 -0.17 -0.01 -0.13 -0.04 6.85 6.50 2jm5A20 GLN 110 H 0.28 0.71 -0.02 -0.55 8.47 8.90 2jm5A20 GLN 110 HA -0.13 -0.00 0.39 -0.75 4.36 3.86 2jm5A20 GLN 110 HB2 0.05 -0.03 0.06 -0.04 2.15 2.19 2jm5A20 GLN 110 HB3 0.18 -0.01 0.10 -0.04 2.02 2.24 2jm5A20 GLN 110 HG2 0.16 0.33 0.13 -0.04 2.40 2.98 2jm5A20 GLN 110 HG3 0.09 0.12 0.13 -0.04 2.39 2.70 2jm5A20 GLN 110 HE21 0.10 -0.00 0.00 -0.04 6.97 7.03 2jm5A20 GLN 110 HE22 0.07 -0.02 -0.01 -0.04 7.69 7.68 2jm5A20 LEU 111 H 0.09 0.60 -0.16 -0.55 8.37 8.36 2jm5A20 LEU 111 HA 0.02 0.02 0.43 -0.75 4.35 4.07 2jm5A20 LEU 111 HB2 0.05 0.08 0.12 -0.04 1.64 1.85 2jm5A20 LEU 111 HB3 0.09 0.08 0.26 -0.04 1.64 2.03 2jm5A20 LEU 111 HG 0.04 -0.04 -0.22 -0.04 1.64 1.38 2jm5A20 LEU 111 HD13 0.02 0.01 0.05 -0.04 0.93 0.97 2jm5A20 LEU 111 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.81 2jm5A20 MET 112 H 0.08 0.75 -0.08 -0.55 8.47 8.68 2jm5A20 MET 112 HA 0.10 -0.01 0.39 -0.75 4.52 4.25 2jm5A20 MET 112 HB2 0.22 0.15 0.14 -0.04 2.15 2.62 2jm5A20 MET 112 HB3 0.42 -0.08 0.04 -0.04 2.03 2.37 2jm5A20 MET 112 HG2 0.21 -0.04 0.02 -0.04 2.63 2.78 2jm5A20 MET 112 HG3 0.18 0.20 0.08 -0.04 2.56 2.98 2jm5A20 MET 112 HE3 0.49 0.02 -0.14 -0.04 2.10 2.43 2jm5A20 GLU 113 H -0.39 0.49 -0.35 -0.55 8.60 7.80 2jm5A20 GLU 113 HA -1.01 -0.04 0.47 -0.75 4.29 2.97 2jm5A20 GLU 113 HB2 -0.85 0.10 0.14 -0.04 2.09 1.44 2jm5A20 GLU 113 HB3 -0.29 0.16 0.28 -0.04 1.99 2.10 2jm5A20 GLU 113 HG2 -0.44 -0.07 0.05 -0.04 2.34 1.84 2jm5A20 GLU 113 HG3 -0.24 -0.04 0.03 -0.04 2.34 2.04 2jm5A20 GLN 114 H -0.11 0.74 0.07 -0.55 8.47 8.63 2jm5A20 GLN 114 HA -0.02 0.03 0.19 -0.75 4.36 3.81 2jm5A20 GLN 114 HB2 -0.00 -0.02 0.16 -0.04 2.15 2.25 2jm5A20 GLN 114 HB3 -0.01 -0.06 0.11 -0.04 2.02 2.02 2jm5A20 GLN 114 HG2 0.00 -0.09 0.02 -0.04 2.40 2.30 2jm5A20 GLN 114 HG3 -0.02 0.35 0.17 -0.04 2.39 2.86 2jm5A20 GLN 114 HE21 0.00 0.55 0.17 -0.04 6.97 7.65 2jm5A20 GLN 114 HE22 0.01 -0.09 -0.05 -0.04 7.69 7.52 2jm5A20 ASP 115 H -0.01 0.15 -0.69 -0.55 8.40 7.30 2jm5A20 ASP 115 HA 0.03 0.22 1.05 -0.75 4.63 5.18 2jm5A20 ASP 115 HB2 0.02 -0.00 -0.01 -0.04 2.71 2.68 2jm5A20 ASP 115 HB3 0.05 -0.01 0.09 -0.04 2.70 2.79 2jm5A20 SER 116 H 0.12 0.46 0.24 -0.55 8.46 8.73 2jm5A20 SER 116 HA 0.24 0.19 0.86 -0.75 4.49 5.03 2jm5A20 SER 116 HB2 0.44 0.04 0.13 -0.04 3.95 4.52 2jm5A20 SER 116 HB3 0.28 -0.02 0.08 -0.04 3.93 4.22 2jm5A20 TYR 117 H 0.14 0.58 0.31 -0.55 8.29 8.76 2jm5A20 TYR 117 HA 0.40 0.02 0.42 -0.75 4.56 4.64 2jm5A20 TYR 117 HB2 -0.93 -0.05 0.09 -0.04 3.06 2.12 2jm5A20 TYR 117 HB3 -0.38 0.39 0.42 -0.04 2.98 3.37 2jm5A20 TYR 117 HD2 -0.01 -0.01 0.01 -0.04 7.15 7.10 2jm5A20 TYR 117 HE2 0.11 0.06 -0.11 -0.04 6.85 6.87 2jm5A20 THR 118 H -0.01 0.29 -0.15 -0.55 8.28 7.86 2jm5A20 THR 118 HA -0.31 0.10 0.40 -0.75 4.39 3.83 2jm5A20 THR 118 HB -0.08 0.03 -0.05 -0.04 4.32 4.18 2jm5A20 THR 118 HG23 -0.10 0.03 -0.02 -0.04 1.22 1.08 2jm5A20 ARG 119 H 0.04 0.15 -0.35 -0.55 8.46 7.74 2jm5A20 ARG 119 HA 0.00 0.07 0.34 -0.75 4.34 4.00 2jm5A20 ARG 119 HB2 0.29 0.08 0.14 -0.04 1.90 2.38 2jm5A20 ARG 119 HB3 0.40 -0.02 -0.01 -0.04 1.80 2.13 2jm5A20 ARG 119 HG2 0.09 -0.03 0.03 -0.04 1.67 1.72 2jm5A20 ARG 119 HG3 0.09 0.07 0.08 -0.04 1.67 1.87 2jm5A20 ARG 119 HD2 0.08 -0.02 0.05 -0.04 3.22 3.29 2jm5A20 ARG 119 HD3 0.15 0.07 0.09 -0.04 3.22 3.50 2jm5A20 PHE 120 H -0.03 0.60 -0.23 -0.55 8.34 8.14 2jm5A20 PHE 120 HA -1.25 -0.04 0.47 -0.75 4.62 3.04 2jm5A20 PHE 120 HB2 -0.37 0.01 0.11 -0.04 3.15 2.86 2jm5A20 PHE 120 HB3 0.08 0.13 0.23 -0.04 3.06 3.45 2jm5A20 PHE 120 HD2 -0.06 0.05 -0.04 -0.04 7.28 7.18 2jm5A20 PHE 120 HE2 0.35 0.02 -0.22 -0.04 7.38 7.49 2jm5A20 PHE 120 HZ 0.57 -0.01 -0.09 -0.04 7.32 7.75 2jm5A20 LEU 121 H -0.23 0.60 -0.18 -0.55 8.37 8.01 2jm5A20 LEU 121 HA -1.24 -0.03 0.31 -0.75 4.35 2.64 2jm5A20 LEU 121 HB2 -0.39 0.12 0.13 -0.04 1.64 1.46 2jm5A20 LEU 121 HB3 -0.47 -0.05 0.08 -0.04 1.64 1.16 2jm5A20 LEU 121 HG -0.51 0.18 0.06 -0.04 1.64 1.34 2jm5A20 LEU 121 HD13 -0.51 -0.02 0.01 -0.04 0.93 0.37 2jm5A20 LEU 121 HD23 -0.71 -0.02 -0.12 -0.04 0.89 -0.01 2jm5A20 LYS 122 H -0.23 0.30 -0.64 -0.55 8.42 7.30 2jm5A20 LYS 122 HA -0.07 0.20 1.03 -0.75 4.32 4.73 2jm5A20 LYS 122 HB2 -0.09 0.01 -0.05 -0.04 1.87 1.70 2jm5A20 LYS 122 HB3 -0.05 -0.01 0.06 -0.04 1.79 1.76 2jm5A20 LYS 122 HG2 -0.03 -0.05 0.03 -0.04 1.46 1.38 2jm5A20 LYS 122 HG3 -0.02 -0.04 0.15 -0.04 1.46 1.50 2jm5A20 LYS 122 HD2 -0.02 -0.06 0.03 -0.04 1.69 1.60 2jm5A20 LYS 122 HD3 -0.02 0.07 0.11 -0.04 1.68 1.80 2jm5A20 LYS 122 HE2 -0.08 0.06 -0.17 -0.04 2.99 2.76 2jm5A20 LYS 122 HE3 -0.04 -0.05 -0.03 -0.04 2.99 2.83 2jm5A20 SER 123 H -0.25 0.43 -0.12 -0.55 8.46 7.98 2jm5A20 SER 123 HA 0.03 0.12 0.73 -0.75 4.49 4.62 2jm5A20 SER 123 HB2 0.13 -0.14 0.17 -0.04 3.95 4.07 2jm5A20 SER 123 HB3 -0.26 0.19 0.15 -0.04 3.93 3.97 2jm5A20 ASP 124 H 0.05 0.21 0.19 -0.55 8.40 8.31 2jm5A20 ASP 124 HA 0.01 0.11 0.44 -0.75 4.63 4.43 2jm5A20 ASP 124 HB2 0.03 0.06 0.14 -0.04 2.71 2.89 2jm5A20 ASP 124 HB3 0.05 -0.02 0.09 -0.04 2.70 2.78 2jm5A20 ILE 125 H 0.07 0.05 -0.24 -0.55 8.25 7.59 2jm5A20 ILE 125 HA 0.07 0.12 0.43 -0.75 4.18 4.05 2jm5A20 ILE 125 HB 0.13 -0.05 0.10 -0.04 1.89 2.02 2jm5A20 ILE 125 HG12 0.14 0.04 0.02 -0.04 1.49 1.65 2jm5A20 ILE 125 HG13 0.15 -0.05 0.03 -0.04 1.21 1.30 2jm5A20 ILE 125 HG23 0.25 0.04 -0.11 -0.04 0.93 1.08 2jm5A20 ILE 125 HD13 0.30 0.02 -0.03 -0.04 0.88 1.13 2jm5A20 TYR 126 H -0.08 0.17 -0.15 -0.55 8.29 7.67 2jm5A20 TYR 126 HA -0.14 0.02 0.34 -0.75 4.56 4.02 2jm5A20 TYR 126 HB2 -1.14 -0.01 0.02 -0.04 3.06 1.89 2jm5A20 TYR 126 HB3 -0.41 0.17 0.09 -0.04 2.98 2.78 2jm5A20 TYR 126 HD2 -0.15 0.06 -0.12 -0.04 7.15 6.89 2jm5A20 TYR 126 HE2 0.15 0.01 -0.05 -0.04 6.85 6.91 2jm5A20 LEU 127 H -0.00 0.68 -0.16 -0.55 8.37 8.34 2jm5A20 LEU 127 HA -0.11 0.04 0.43 -0.75 4.35 3.95 2jm5A20 LEU 127 HB2 -0.01 0.07 0.07 -0.04 1.64 1.73 2jm5A20 LEU 127 HB3 -0.03 -0.09 0.03 -0.04 1.64 1.51 2jm5A20 LEU 127 HG -0.00 -0.01 -0.05 -0.04 1.64 1.54 2jm5A20 LEU 127 HD13 -0.00 -0.03 0.03 -0.04 0.93 0.89 2jm5A20 LEU 127 HD23 0.06 0.04 -0.17 -0.04 0.89 0.77 2jm5A20 ASP 128 H -0.05 0.46 -0.52 -0.55 8.40 7.74 2jm5A20 ASP 128 HA -0.05 0.05 -0.01 -0.75 4.63 3.87 2jm5A20 ASP 128 HB2 -0.01 0.02 0.06 -0.04 2.71 2.75 2jm5A20 ASP 128 HB3 0.00 0.09 0.09 -0.04 2.70 2.84 2jm5A20 LEU 129 H -0.13 0.30 -0.35 -0.55 8.37 7.64 2jm5A20 LEU 129 HA -0.09 0.04 0.45 -0.75 4.35 4.00 2jm5A20 LEU 129 HB2 -0.49 0.06 0.03 -0.04 1.64 1.19 2jm5A20 LEU 129 HB3 -0.23 -0.08 0.02 -0.04 1.64 1.31 2jm5A20 LEU 129 HG -0.01 0.28 0.12 -0.04 1.64 1.98 2jm5A20 LEU 129 HD13 0.39 -0.04 -0.04 -0.04 0.93 1.20 2jm5A20 LEU 129 HD23 0.17 -0.03 -0.03 -0.04 0.89 0.96 2jm5A20 MET 130 H -0.29 0.32 -0.39 -0.55 8.47 7.56 2jm5A20 MET 130 HA -0.20 -0.05 0.64 -0.75 4.52 4.15 2jm5A20 MET 130 HB2 -0.15 0.18 0.28 -0.04 2.15 2.41 2jm5A20 MET 130 HB3 -0.12 -0.08 0.08 -0.04 2.03 1.86 2jm5A20 MET 130 HG2 -0.50 0.15 0.01 -0.04 2.63 2.25 2jm5A20 MET 130 HG3 -0.16 -0.03 0.03 -0.04 2.56 2.36 2jm5A20 MET 130 HE3 -0.27 -0.01 -0.15 -0.04 2.10 1.63 2jm5A20 GLU 131 H -0.10 0.63 0.16 -0.55 8.60 8.74 2jm5A20 GLU 131 HA -0.05 0.20 0.31 -0.75 4.29 3.99 2jm5A20 GLU 131 HB2 -0.04 -0.02 0.02 -0.04 2.09 2.01 2jm5A20 GLU 131 HB3 -0.05 0.13 0.25 -0.04 1.99 2.29 2jm5A20 GLU 131 HG2 -0.04 0.00 -0.06 -0.04 2.34 2.20 2jm5A20 GLU 131 HG3 -0.06 0.02 -0.48 -0.04 2.34 1.78 2jm5A20 GLY 132 H -0.05 0.07 0.13 -0.55 8.43 8.04 2jm5A20 GLY 132 HA2 -0.03 -0.03 0.22 -0.51 4.01 3.66 2jm5A20 GLY 132 HA3 -0.03 0.06 0.08 -0.51 4.01 3.60 2jm5A20 ARG 133 H -0.03 0.04 -0.31 -0.55 8.46 7.61 2jm5A20 ARG 133 HA -0.01 0.17 0.67 -0.75 4.34 4.42 2jm5A20 ARG 133 HB2 -0.01 0.18 -0.30 -0.04 1.90 1.73 2jm5A20 ARG 133 HB3 -0.02 -0.04 -0.02 -0.04 1.80 1.68 2jm5A20 ARG 133 HG2 -0.01 -0.07 -0.13 -0.04 1.67 1.41 2jm5A20 ARG 133 HG3 -0.01 0.03 0.02 -0.04 1.67 1.67 2jm5A20 ARG 133 HD2 -0.01 0.04 -0.02 -0.04 3.22 3.19 2jm5A20 ARG 133 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.12 2jm5A20 PRO 134 HA -0.01 0.15 0.43 -0.51 4.44 4.50 2jm5A20 PRO 134 HB2 -0.01 0.04 0.06 -0.04 2.28 2.32 2jm5A20 PRO 134 HB3 -0.01 0.03 0.03 -0.04 2.02 2.04 2jm5A20 PRO 134 HG2 -0.01 0.05 0.02 -0.04 2.03 2.05 2jm5A20 PRO 134 HG3 -0.01 0.02 -0.04 -0.04 2.03 1.95 2jm5A20 PRO 134 HD2 -0.01 0.13 0.08 -0.04 3.68 3.85 2jm5A20 PRO 134 HD3 -0.01 0.16 -0.08 -0.04 3.65 3.68