============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TRP 15 1.040 110.953 14.714 -14.141 -99.200 -91.000 TRP6 15 1.020 110.884 14.911 -16.530 -99.200 -91.000 TYR 44 0.840 115.131 14.190 -1.561 -99.200 -91.000 HIS 66 0.900 112.674 0.398 -16.060 -99.200 -91.000 HIS 83 0.900 118.050 -1.879 6.809 -99.200 -91.000 PHE 90 1.000 103.873 -1.104 0.982 -99.200 -91.000 HIS 98 0.900 115.214 -13.190 -1.382 -99.200 -91.000 TRP 110 1.040 125.555 5.386 13.847 -99.200 -91.000 TRP6 110 1.020 123.625 6.249 12.731 -99.200 -91.000 HIS 123 0.900 106.397 -1.537 10.581 -99.200 -91.000 TYR 129 0.840 109.990 -11.860 3.286 -99.200 -91.000 HIS 142 0.900 132.228 -17.686 7.285 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a5eA4 MET 1 HA -0.01 -0.07 0.16 -0.75 4.52 3.85 1a5eA4 MET 1 HB2 -0.01 -0.02 -0.06 -0.04 2.15 2.02 1a5eA4 MET 1 HB3 -0.00 0.02 -0.13 -0.04 2.03 1.87 1a5eA4 MET 1 HG2 -0.01 0.01 0.03 -0.04 2.63 2.62 1a5eA4 MET 1 HG3 -0.01 -0.02 0.03 -0.04 2.56 2.52 1a5eA4 MET 1 HE3 -0.01 -0.01 0.02 -0.04 2.10 2.05 1a5eA4 GLU 2 H -0.01 0.08 0.05 -0.55 8.60 8.17 1a5eA4 GLU 2 HA -0.00 0.01 0.37 -0.75 4.29 3.92 1a5eA4 GLU 2 HB2 -0.00 0.00 0.18 -0.04 2.09 2.23 1a5eA4 GLU 2 HB3 -0.00 -0.01 0.01 -0.04 1.99 1.95 1a5eA4 GLU 2 HG2 -0.00 -0.02 0.05 -0.04 2.34 2.32 1a5eA4 GLU 2 HG3 -0.01 -0.01 0.06 -0.04 2.34 2.35 1a5eA4 PRO 3 HA 0.01 0.07 0.35 -0.51 4.44 4.36 1a5eA4 PRO 3 HB2 0.01 -0.07 0.15 -0.04 2.28 2.33 1a5eA4 PRO 3 HB3 0.01 0.03 0.08 -0.04 2.02 2.09 1a5eA4 PRO 3 HG2 0.00 0.04 0.03 -0.04 2.03 2.06 1a5eA4 PRO 3 HG3 0.01 0.08 0.06 -0.04 2.03 2.14 1a5eA4 PRO 3 HD2 -0.00 -0.04 -0.10 -0.04 3.68 3.50 1a5eA4 PRO 3 HD3 0.00 0.09 0.10 -0.04 3.65 3.80 1a5eA4 ALA 4 H 0.00 0.52 0.16 -0.55 8.40 8.54 1a5eA4 ALA 4 HA -0.00 0.05 0.27 -0.75 4.34 3.90 1a5eA4 ALA 4 HB3 -0.00 -0.02 0.15 -0.04 1.41 1.50 1a5eA4 ALA 5 H -0.00 0.17 0.32 -0.55 8.40 8.34 1a5eA4 ALA 5 HA -0.00 0.08 0.34 -0.75 4.34 4.00 1a5eA4 ALA 5 HB3 -0.00 -0.03 -0.11 -0.04 1.41 1.23 1a5eA4 GLY 6 H 0.01 0.14 -0.12 -0.55 8.43 7.91 1a5eA4 GLY 6 HA2 0.01 0.10 0.27 -0.51 4.01 3.88 1a5eA4 GLY 6 HA3 0.01 -0.12 0.31 -0.51 4.01 3.71 1a5eA4 SER 7 H 0.02 0.07 0.06 -0.55 8.46 8.06 1a5eA4 SER 7 HA 0.02 0.06 0.38 -0.75 4.49 4.20 1a5eA4 SER 7 HB2 0.03 -0.01 0.20 -0.04 3.95 4.13 1a5eA4 SER 7 HB3 0.03 -0.01 0.04 -0.04 3.93 3.95 1a5eA4 SER 8 H 0.02 0.06 -0.01 -0.55 8.46 7.97 1a5eA4 SER 8 HA -0.00 0.15 0.71 -0.75 4.49 4.60 1a5eA4 SER 8 HB2 -0.01 0.01 0.03 -0.04 3.95 3.95 1a5eA4 SER 8 HB3 -0.02 -0.07 -0.07 -0.04 3.93 3.73 1a5eA4 MET 9 H -0.01 0.10 0.05 -0.55 8.47 8.07 1a5eA4 MET 9 HA -0.01 0.09 0.30 -0.75 4.52 4.14 1a5eA4 MET 9 HB2 -0.02 -0.03 0.15 -0.04 2.15 2.21 1a5eA4 MET 9 HB3 -0.02 -0.01 0.04 -0.04 2.03 1.99 1a5eA4 MET 9 HG2 -0.02 -0.03 0.00 -0.04 2.63 2.55 1a5eA4 MET 9 HG3 -0.01 0.05 0.03 -0.04 2.56 2.58 1a5eA4 MET 9 HE3 -0.01 -0.02 0.02 -0.04 2.10 2.06 1a5eA4 GLU 10 H -0.04 -0.03 -0.28 -0.55 8.60 7.71 1a5eA4 GLU 10 HA -0.05 0.14 0.34 -0.75 4.29 3.97 1a5eA4 GLU 10 HB2 -0.04 -0.03 0.04 -0.04 2.09 2.01 1a5eA4 GLU 10 HB3 -0.03 0.30 0.10 -0.04 1.99 2.32 1a5eA4 GLU 10 HG2 -0.03 0.00 -0.40 -0.04 2.34 1.87 1a5eA4 GLU 10 HG3 -0.04 -0.08 -0.01 -0.04 2.34 2.17 1a5eA4 PRO 11 HA -0.12 0.03 0.43 -0.51 4.44 4.27 1a5eA4 PRO 11 HB2 -0.36 0.08 -0.03 -0.04 2.28 1.93 1a5eA4 PRO 11 HB3 -0.18 -0.01 0.06 -0.04 2.02 1.86 1a5eA4 PRO 11 HG2 -0.28 0.04 -0.03 -0.04 2.03 1.73 1a5eA4 PRO 11 HG3 -0.18 0.02 0.00 -0.04 2.03 1.83 1a5eA4 PRO 11 HD2 -0.09 0.21 0.07 -0.04 3.68 3.83 1a5eA4 PRO 11 HD3 -0.07 0.06 -0.05 -0.04 3.65 3.54 1a5eA4 SER 12 H -0.15 0.05 0.13 -0.55 8.46 7.94 1a5eA4 SER 12 HA -0.11 0.04 0.36 -0.75 4.49 4.02 1a5eA4 SER 12 HB2 -0.14 -0.06 0.15 -0.04 3.95 3.86 1a5eA4 SER 12 HB3 -0.13 0.07 -0.07 -0.04 3.93 3.75 1a5eA4 ALA 13 H -0.11 0.09 0.16 -0.55 8.40 8.00 1a5eA4 ALA 13 HA -0.17 0.02 0.48 -0.75 4.34 3.92 1a5eA4 ALA 13 HB3 -0.07 0.02 0.08 -0.04 1.41 1.40 1a5eA4 ASP 14 H -0.11 0.01 0.15 -0.55 8.40 7.90 1a5eA4 ASP 14 HA -0.07 0.12 0.41 -0.75 4.63 4.34 1a5eA4 ASP 14 HB2 -0.13 0.30 -0.18 -0.04 2.71 2.66 1a5eA4 ASP 14 HB3 -0.23 -0.01 -0.16 -0.04 2.70 2.25 1a5eA4 TRP 15 H -0.13 0.28 0.14 -0.55 7.97 7.71 1a5eA4 TRP 15 HA -0.02 0.08 0.34 -0.75 4.62 4.27 1a5eA4 TRP 15 HB2 -0.02 -0.03 0.11 -0.04 3.23 3.26 1a5eA4 TRP 15 HB3 -0.01 0.05 0.02 -0.04 3.23 3.24 1a5eA4 TRP 15 HD1 -0.01 -0.05 -0.00 -0.04 7.22 7.12 1a5eA4 TRP 15 HE1 -0.01 0.03 -0.02 -0.04 10.20 10.17 1a5eA4 TRP 15 HE3 -0.01 -0.01 -0.03 -0.04 7.59 7.51 1a5eA4 TRP 15 HZ2 -0.00 0.01 -0.01 -0.04 7.44 7.39 1a5eA4 TRP 15 HZ3 -0.00 0.06 -0.03 -0.04 7.13 7.11 1a5eA4 TRP 15 HH2 -0.00 0.02 -0.02 -0.04 7.19 7.15 1a5eA4 LEU 16 H 0.13 -0.06 -0.65 -0.55 8.37 7.24 1a5eA4 LEU 16 HA 0.06 0.03 0.51 -0.75 4.35 4.20 1a5eA4 LEU 16 HB2 0.02 0.02 0.06 -0.04 1.64 1.70 1a5eA4 LEU 16 HB3 0.02 0.09 0.02 -0.04 1.64 1.73 1a5eA4 LEU 16 HG 0.08 -0.19 0.01 -0.04 1.64 1.49 1a5eA4 LEU 16 HD13 0.04 -0.02 -0.04 -0.04 0.93 0.88 1a5eA4 LEU 16 HD23 0.11 -0.01 -0.11 -0.04 0.89 0.84 1a5eA4 ALA 17 H 0.01 0.04 -0.01 -0.55 8.40 7.89 1a5eA4 ALA 17 HA -0.01 0.14 0.37 -0.75 4.34 4.10 1a5eA4 ALA 17 HB3 -0.08 0.02 0.04 -0.04 1.41 1.36 1a5eA4 THR 18 H 0.06 0.60 -0.42 -0.55 8.28 7.97 1a5eA4 THR 18 HA 0.08 0.09 0.39 -0.75 4.39 4.20 1a5eA4 THR 18 HB 0.10 0.01 -0.09 -0.04 4.32 4.31 1a5eA4 THR 18 HG23 0.10 -0.01 -0.12 -0.04 1.22 1.15 1a5eA4 ALA 19 H 0.07 0.53 -0.01 -0.55 8.40 8.44 1a5eA4 ALA 19 HA 0.01 0.03 0.28 -0.75 4.34 3.91 1a5eA4 ALA 19 HB3 0.00 0.04 0.18 -0.04 1.41 1.59 1a5eA4 ALA 20 H 0.01 0.57 -0.15 -0.55 8.40 8.28 1a5eA4 ALA 20 HA -0.02 -0.17 0.36 -0.75 4.34 3.75 1a5eA4 ALA 20 HB3 -0.00 0.12 0.07 -0.04 1.41 1.55 1a5eA4 ALA 21 H 0.04 0.43 -0.32 -0.55 8.40 8.00 1a5eA4 ALA 21 HA 0.03 0.02 0.45 -0.75 4.34 4.09 1a5eA4 ALA 21 HB3 0.11 0.05 0.13 -0.04 1.41 1.66 1a5eA4 ARG 22 H 0.03 0.64 -0.14 -0.55 8.46 8.44 1a5eA4 ARG 22 HA 0.02 0.08 0.56 -0.75 4.34 4.24 1a5eA4 ARG 22 HB2 0.03 0.15 0.01 -0.04 1.90 2.04 1a5eA4 ARG 22 HB3 0.01 -0.07 0.03 -0.04 1.80 1.72 1a5eA4 ARG 22 HG2 0.01 -0.01 0.04 -0.04 1.67 1.67 1a5eA4 ARG 22 HG3 0.03 0.02 -0.06 -0.04 1.67 1.62 1a5eA4 ARG 22 HD2 0.04 -0.02 -0.09 -0.04 3.22 3.12 1a5eA4 ARG 22 HD3 0.02 -0.04 -0.05 -0.04 3.22 3.10 1a5eA4 GLY 23 H -0.01 0.28 -0.73 -0.55 8.43 7.42 1a5eA4 GLY 23 HA2 -0.03 -0.14 0.35 -0.51 4.01 3.69 1a5eA4 GLY 23 HA3 -0.01 0.03 0.38 -0.51 4.01 3.90 1a5eA4 ARG 24 H -0.02 0.23 -0.25 -0.55 8.46 7.86 1a5eA4 ARG 24 HA -0.02 0.22 0.79 -0.75 4.34 4.57 1a5eA4 ARG 24 HB2 -0.02 -0.08 0.06 -0.04 1.90 1.82 1a5eA4 ARG 24 HB3 -0.03 -0.13 0.13 -0.04 1.80 1.73 1a5eA4 ARG 24 HG2 -0.02 0.01 -0.03 -0.04 1.67 1.59 1a5eA4 ARG 24 HG3 -0.01 0.31 -0.77 -0.04 1.67 1.16 1a5eA4 ARG 24 HD2 -0.01 -0.01 -0.10 -0.04 3.22 3.05 1a5eA4 ARG 24 HD3 -0.04 -0.09 -0.02 -0.04 3.22 3.02 1a5eA4 VAL 25 H -0.02 0.27 -0.09 -0.55 8.24 7.85 1a5eA4 VAL 25 HA -0.03 0.06 0.37 -0.75 4.13 3.78 1a5eA4 VAL 25 HB -0.02 0.00 0.15 -0.04 2.12 2.21 1a5eA4 VAL 25 HG13 -0.02 0.01 -0.16 -0.04 0.97 0.76 1a5eA4 VAL 25 HG23 -0.02 -0.01 0.02 -0.04 0.95 0.90 1a5eA4 GLU 26 H -0.02 0.16 -0.04 -0.55 8.60 8.15 1a5eA4 GLU 26 HA -0.02 0.07 0.29 -0.75 4.29 3.88 1a5eA4 GLU 26 HB2 -0.02 -0.05 0.04 -0.04 2.09 2.02 1a5eA4 GLU 26 HB3 -0.03 0.09 -0.08 -0.04 1.99 1.93 1a5eA4 GLU 26 HG2 -0.02 0.06 0.03 -0.04 2.34 2.37 1a5eA4 GLU 26 HG3 -0.01 -0.06 0.05 -0.04 2.34 2.28 1a5eA4 GLU 27 H -0.04 0.04 -0.79 -0.55 8.60 7.26 1a5eA4 GLU 27 HA -0.06 0.09 0.45 -0.75 4.29 4.01 1a5eA4 GLU 27 HB2 -0.05 0.10 0.12 -0.04 2.09 2.22 1a5eA4 GLU 27 HB3 -0.07 0.00 0.01 -0.04 1.99 1.89 1a5eA4 GLU 27 HG2 -0.12 0.02 0.01 -0.04 2.34 2.21 1a5eA4 GLU 27 HG3 -0.08 0.00 -0.03 -0.04 2.34 2.19 1a5eA4 VAL 28 H -0.03 0.49 0.15 -0.55 8.24 8.30 1a5eA4 VAL 28 HA -0.01 -0.04 0.44 -0.75 4.13 3.76 1a5eA4 VAL 28 HB -0.04 0.02 0.18 -0.04 2.12 2.23 1a5eA4 VAL 28 HG13 -0.05 -0.02 0.01 -0.04 0.97 0.88 1a5eA4 VAL 28 HG23 -0.01 0.08 0.11 -0.04 0.95 1.10 1a5eA4 ARG 29 H -0.04 0.62 -0.21 -0.55 8.46 8.28 1a5eA4 ARG 29 HA -0.06 0.02 0.28 -0.75 4.34 3.82 1a5eA4 ARG 29 HB2 -0.03 0.02 -0.04 -0.04 1.90 1.82 1a5eA4 ARG 29 HB3 -0.02 0.06 -0.11 -0.04 1.80 1.69 1a5eA4 ARG 29 HG2 -0.01 0.02 -0.06 -0.04 1.67 1.57 1a5eA4 ARG 29 HG3 -0.03 0.04 -0.02 -0.04 1.67 1.62 1a5eA4 ARG 29 HD2 -0.03 0.01 -0.13 -0.04 3.22 3.03 1a5eA4 ARG 29 HD3 -0.03 0.04 -0.20 -0.04 3.22 2.99 1a5eA4 ALA 30 H -0.03 0.28 -0.49 -0.55 8.40 7.61 1a5eA4 ALA 30 HA -0.00 0.07 0.44 -0.75 4.34 4.09 1a5eA4 ALA 30 HB3 -0.03 0.03 0.11 -0.04 1.41 1.48 1a5eA4 LEU 31 H -0.01 0.69 0.09 -0.55 8.37 8.60 1a5eA4 LEU 31 HA 0.09 0.05 0.33 -0.75 4.35 4.05 1a5eA4 LEU 31 HB2 0.04 -0.02 0.19 -0.04 1.64 1.81 1a5eA4 LEU 31 HB3 0.15 -0.08 -0.04 -0.04 1.64 1.63 1a5eA4 LEU 31 HG -0.01 0.03 0.03 -0.04 1.64 1.65 1a5eA4 LEU 31 HD13 -0.02 -0.05 -0.19 -0.04 0.93 0.64 1a5eA4 LEU 31 HD23 0.27 -0.02 -0.04 -0.04 0.89 1.05 1a5eA4 LEU 32 H -0.02 0.41 0.03 -0.55 8.37 8.25 1a5eA4 LEU 32 HA 0.05 -0.02 0.29 -0.75 4.35 3.91 1a5eA4 LEU 32 HB2 -0.21 0.22 0.05 -0.04 1.64 1.65 1a5eA4 LEU 32 HB3 -0.87 0.08 -0.12 -0.04 1.64 0.69 1a5eA4 LEU 32 HG -0.08 -0.14 -0.00 -0.04 1.64 1.37 1a5eA4 LEU 32 HD13 -0.25 0.01 -0.29 -0.04 0.93 0.36 1a5eA4 LEU 32 HD23 -0.05 0.06 -0.17 -0.04 0.89 0.69 1a5eA4 GLU 33 H -0.01 0.32 -0.45 -0.55 8.60 7.92 1a5eA4 GLU 33 HA 0.15 0.02 0.42 -0.75 4.29 4.13 1a5eA4 GLU 33 HB2 0.02 0.28 0.23 -0.04 2.09 2.59 1a5eA4 GLU 33 HB3 0.05 -0.09 0.09 -0.04 1.99 1.99 1a5eA4 GLU 33 HG2 0.10 -0.04 0.04 -0.04 2.34 2.40 1a5eA4 GLU 33 HG3 0.03 -0.09 0.04 -0.04 2.34 2.28 1a5eA4 ALA 34 H 0.06 0.43 -0.47 -0.55 8.40 7.88 1a5eA4 ALA 34 HA 0.05 0.01 0.61 -0.75 4.34 4.26 1a5eA4 ALA 34 HB3 0.07 -0.06 0.13 -0.04 1.41 1.51 1a5eA4 GLY 35 H 0.10 0.34 -0.23 -0.55 8.43 8.09 1a5eA4 GLY 35 HA2 0.06 0.03 0.27 -0.51 4.01 3.86 1a5eA4 GLY 35 HA3 0.05 0.12 0.91 -0.51 4.01 4.58 1a5eA4 ALA 36 H 0.11 0.23 0.12 -0.55 8.40 8.31 1a5eA4 ALA 36 HA 0.06 0.01 0.37 -0.75 4.34 4.03 1a5eA4 ALA 36 HB3 0.09 0.01 -0.41 -0.04 1.41 1.06 1a5eA4 LEU 37 H 0.02 -0.07 0.08 -0.55 8.37 7.86 1a5eA4 LEU 37 HA 0.03 0.22 0.50 -0.75 4.35 4.34 1a5eA4 LEU 37 HB2 -0.02 -0.12 0.11 -0.04 1.64 1.57 1a5eA4 LEU 37 HB3 -0.00 -0.03 -0.23 -0.04 1.64 1.33 1a5eA4 LEU 37 HG -0.01 0.14 0.04 -0.04 1.64 1.77 1a5eA4 LEU 37 HD13 -0.04 0.01 -0.01 -0.04 0.93 0.85 1a5eA4 LEU 37 HD23 -0.02 -0.05 0.01 -0.04 0.89 0.79 1a5eA4 PRO 38 HA 0.12 0.05 0.28 -0.51 4.44 4.39 1a5eA4 PRO 38 HB2 0.04 0.12 -0.15 -0.04 2.28 2.25 1a5eA4 PRO 38 HB3 0.05 0.12 -0.17 -0.04 2.02 1.98 1a5eA4 PRO 38 HG2 0.01 -0.06 0.11 -0.04 2.03 2.05 1a5eA4 PRO 38 HG3 -0.00 0.12 0.08 -0.04 2.03 2.18 1a5eA4 PRO 38 HD2 0.01 -0.04 0.19 -0.04 3.68 3.81 1a5eA4 PRO 38 HD3 0.03 0.30 0.21 -0.04 3.65 4.16 1a5eA4 ASN 39 H 0.01 0.03 -0.10 -0.55 8.53 7.92 1a5eA4 ASN 39 HA 0.01 0.18 0.72 -0.75 4.76 4.91 1a5eA4 ASN 39 HB2 -0.00 -0.11 0.19 -0.04 2.88 2.91 1a5eA4 ASN 39 HB3 -0.01 -0.05 0.04 -0.04 2.79 2.74 1a5eA4 ASN 39 HD21 0.00 0.07 0.04 -0.04 7.03 7.10 1a5eA4 ASN 39 HD22 0.00 -0.11 0.05 -0.04 7.74 7.64 1a5eA4 ALA 40 H -0.01 0.10 0.05 -0.55 8.40 7.99 1a5eA4 ALA 40 HA -0.03 0.03 0.29 -0.75 4.34 3.87 1a5eA4 ALA 40 HB3 -0.03 -0.01 -0.26 -0.04 1.41 1.06 1a5eA4 PRO 41 HA -0.03 0.05 0.32 -0.51 4.44 4.27 1a5eA4 PRO 41 HB2 -0.03 0.03 0.06 -0.04 2.28 2.30 1a5eA4 PRO 41 HB3 -0.02 0.04 0.04 -0.04 2.02 2.04 1a5eA4 PRO 41 HG2 -0.03 0.03 0.13 -0.04 2.03 2.13 1a5eA4 PRO 41 HG3 -0.02 0.07 0.07 -0.04 2.03 2.10 1a5eA4 PRO 41 HD2 -0.03 0.08 0.14 -0.04 3.68 3.84 1a5eA4 PRO 41 HD3 -0.02 0.05 0.06 -0.04 3.65 3.69 1a5eA4 ASN 42 H -0.05 0.37 0.16 -0.55 8.53 8.45 1a5eA4 ASN 42 HA -0.05 0.02 0.32 -0.75 4.76 4.29 1a5eA4 ASN 42 HB2 -0.07 -0.13 0.15 -0.04 2.88 2.79 1a5eA4 ASN 42 HB3 -0.06 0.27 -0.41 -0.04 2.79 2.55 1a5eA4 ASN 42 HD21 -0.06 -0.03 -0.78 -0.04 7.03 6.11 1a5eA4 ASN 42 HD22 -0.08 -0.02 -0.24 -0.04 7.74 7.36 1a5eA4 SER 43 H -0.14 0.15 0.08 -0.55 8.46 8.01 1a5eA4 SER 43 HA -0.55 0.02 0.37 -0.75 4.49 3.58 1a5eA4 SER 43 HB2 -0.24 -0.04 -0.38 -0.04 3.95 3.24 1a5eA4 SER 43 HB3 -0.30 0.23 0.30 -0.04 3.93 4.12 1a5eA4 TYR 44 H -0.03 0.12 0.06 -0.55 8.29 7.89 1a5eA4 TYR 44 HA 0.00 0.03 0.28 -0.75 4.56 4.12 1a5eA4 TYR 44 HB2 0.00 0.22 0.15 -0.04 3.06 3.39 1a5eA4 TYR 44 HB3 0.01 0.01 0.10 -0.04 2.98 3.05 1a5eA4 TYR 44 HD2 0.01 0.05 -0.03 -0.04 7.15 7.13 1a5eA4 TYR 44 HE2 0.01 0.04 -0.05 -0.04 6.85 6.81 1a5eA4 GLY 45 H -0.01 -0.09 -1.10 -0.55 8.43 6.68 1a5eA4 GLY 45 HA2 -0.01 -0.02 0.09 -0.51 4.01 3.56 1a5eA4 GLY 45 HA3 0.02 0.03 0.26 -0.51 4.01 3.80 1a5eA4 ARG 46 H 0.04 0.45 -0.60 -0.55 8.46 7.79 1a5eA4 ARG 46 HA 0.03 0.10 0.55 -0.75 4.34 4.26 1a5eA4 ARG 46 HB2 0.12 0.14 0.02 -0.04 1.90 2.14 1a5eA4 ARG 46 HB3 0.07 -0.04 -0.24 -0.04 1.80 1.55 1a5eA4 ARG 46 HG2 0.09 0.11 -0.22 -0.04 1.67 1.60 1a5eA4 ARG 46 HG3 0.12 -0.03 -0.03 -0.04 1.67 1.69 1a5eA4 ARG 46 HD2 0.05 0.23 -0.05 -0.04 3.22 3.41 1a5eA4 ARG 46 HD3 0.03 -0.05 -0.05 -0.04 3.22 3.11 1a5eA4 ARG 47 H -0.01 0.05 -0.63 -0.55 8.46 7.32 1a5eA4 ARG 47 HA -0.02 0.01 0.26 -0.75 4.34 3.84 1a5eA4 ARG 47 HB2 -0.00 0.03 -0.60 -0.04 1.90 1.28 1a5eA4 ARG 47 HB3 0.00 -0.40 0.12 -0.04 1.80 1.48 1a5eA4 ARG 47 HG2 -0.00 0.07 0.13 -0.04 1.67 1.82 1a5eA4 ARG 47 HG3 -0.01 -0.01 0.09 -0.04 1.67 1.71 1a5eA4 ARG 47 HD2 -0.01 0.09 -0.19 -0.04 3.22 3.07 1a5eA4 ARG 47 HD3 -0.01 -0.05 -0.21 -0.04 3.22 2.90 1a5eA4 PRO 48 HA -0.02 0.14 0.50 -0.51 4.44 4.56 1a5eA4 PRO 48 HB2 0.00 -0.03 -0.01 -0.04 2.28 2.20 1a5eA4 PRO 48 HB3 -0.01 0.35 0.09 -0.04 2.02 2.40 1a5eA4 PRO 48 HG2 0.01 -0.22 0.21 -0.04 2.03 1.99 1a5eA4 PRO 48 HG3 0.00 0.28 0.20 -0.04 2.03 2.46 1a5eA4 PRO 48 HD2 -0.00 -0.04 0.29 -0.04 3.68 3.88 1a5eA4 PRO 48 HD3 -0.01 0.18 0.14 -0.04 3.65 3.92 1a5eA4 ILE 49 H 0.00 0.06 0.05 -0.55 8.25 7.81 1a5eA4 ILE 49 HA -0.01 0.16 0.80 -0.75 4.18 4.38 1a5eA4 ILE 49 HB 0.01 -0.00 0.05 -0.04 1.89 1.91 1a5eA4 ILE 49 HG12 -0.00 0.03 -0.09 -0.04 1.49 1.39 1a5eA4 ILE 49 HG13 0.01 -0.01 -0.12 -0.04 1.21 1.04 1a5eA4 ILE 49 HG23 -0.00 -0.00 -0.14 -0.04 0.93 0.75 1a5eA4 ILE 49 HD13 0.01 -0.01 0.02 -0.04 0.88 0.86 1a5eA4 GLN 50 H 0.01 -0.01 0.03 -0.55 8.47 7.95 1a5eA4 GLN 50 HA 0.02 -0.05 0.37 -0.75 4.36 3.95 1a5eA4 GLN 50 HB2 0.02 -0.09 0.04 -0.04 2.15 2.08 1a5eA4 GLN 50 HB3 0.01 0.09 -0.12 -0.04 2.02 1.96 1a5eA4 GLN 50 HG2 0.03 0.09 -0.22 -0.04 2.40 2.26 1a5eA4 GLN 50 HG3 0.02 -0.08 0.02 -0.04 2.39 2.31 1a5eA4 GLN 50 HE21 0.00 -0.10 -0.03 -0.04 6.97 6.80 1a5eA4 GLN 50 HE22 -0.03 -0.12 0.03 -0.04 7.69 7.54 1a5eA4 VAL 51 H 0.02 -0.08 -1.00 -0.55 8.24 6.62 1a5eA4 VAL 51 HA 0.07 0.13 0.73 -0.75 4.13 4.31 1a5eA4 VAL 51 HB 0.06 0.06 -0.07 -0.04 2.12 2.13 1a5eA4 VAL 51 HG13 0.00 -0.02 -0.21 -0.04 0.97 0.70 1a5eA4 VAL 51 HG23 0.20 -0.04 0.07 -0.04 0.95 1.14 1a5eA4 MET 52 H 0.00 0.48 -0.29 -0.55 8.47 8.12 1a5eA4 MET 52 HA 0.00 -0.00 0.02 -0.75 4.52 3.78 1a5eA4 MET 52 HB2 -0.05 -0.14 0.12 -0.04 2.15 2.04 1a5eA4 MET 52 HB3 -0.02 0.08 0.16 -0.04 2.03 2.21 1a5eA4 MET 52 HG2 -0.04 0.28 0.09 -0.04 2.63 2.91 1a5eA4 MET 52 HG3 -0.06 -0.03 -0.21 -0.04 2.56 2.21 1a5eA4 MET 52 HE3 -0.11 0.02 -0.09 -0.04 2.10 1.88 1a5eA4 MET 53 H -0.04 0.52 0.16 -0.55 8.47 8.56 1a5eA4 MET 53 HA -0.02 0.19 0.40 -0.75 4.52 4.34 1a5eA4 MET 53 HB2 -0.03 0.22 0.29 -0.04 2.15 2.59 1a5eA4 MET 53 HB3 -0.08 -0.33 0.07 -0.04 2.03 1.65 1a5eA4 MET 53 HG2 -0.02 0.03 0.18 -0.04 2.63 2.78 1a5eA4 MET 53 HG3 -0.01 0.21 0.12 -0.04 2.56 2.84 1a5eA4 MET 53 HE3 -0.02 0.00 -0.01 -0.04 2.10 2.04 1a5eA4 MET 54 H -0.12 -0.02 -0.81 -0.55 8.47 6.97 1a5eA4 MET 54 HA -0.25 -0.09 0.12 -0.75 4.52 3.55 1a5eA4 MET 54 HB2 -0.05 0.24 -0.53 -0.04 2.15 1.77 1a5eA4 MET 54 HB3 -0.05 -0.01 0.14 -0.04 2.03 2.07 1a5eA4 MET 54 HG2 -0.03 0.19 -0.21 -0.04 2.63 2.53 1a5eA4 MET 54 HG3 0.00 0.04 -0.10 -0.04 2.56 2.46 1a5eA4 MET 54 HE3 -0.01 0.02 -0.11 -0.04 2.10 1.96 1a5eA4 GLY 55 H -0.28 -0.06 -0.74 -0.55 8.43 6.81 1a5eA4 GLY 55 HA2 -0.28 0.25 0.81 -0.51 4.01 4.29 1a5eA4 GLY 55 HA3 -0.08 0.10 0.22 -0.51 4.01 3.75 1a5eA4 SER 56 H -0.53 0.03 -0.23 -0.55 8.46 7.19 1a5eA4 SER 56 HA -0.03 0.24 0.80 -0.75 4.49 4.75 1a5eA4 SER 56 HB2 -0.12 0.04 -0.04 -0.04 3.95 3.79 1a5eA4 SER 56 HB3 -0.08 -0.19 0.19 -0.04 3.93 3.80 1a5eA4 ALA 57 H 0.07 0.29 -0.10 -0.55 8.40 8.11 1a5eA4 ALA 57 HA -0.07 0.06 0.21 -0.75 4.34 3.79 1a5eA4 ALA 57 HB3 0.26 0.05 -0.23 -0.04 1.41 1.45 1a5eA4 ARG 58 H 0.03 0.04 -0.58 -0.55 8.46 7.39 1a5eA4 ARG 58 HA 0.01 0.12 0.29 -0.75 4.34 4.01 1a5eA4 ARG 58 HB2 -0.01 -0.08 0.02 -0.04 1.90 1.80 1a5eA4 ARG 58 HB3 0.00 0.08 -0.02 -0.04 1.80 1.82 1a5eA4 ARG 58 HG2 0.05 -0.08 -0.02 -0.04 1.67 1.58 1a5eA4 ARG 58 HG3 0.03 0.03 0.00 -0.04 1.67 1.69 1a5eA4 ARG 58 HD2 0.02 0.04 -0.02 -0.04 3.22 3.23 1a5eA4 ARG 58 HD3 0.01 0.03 -0.02 -0.04 3.22 3.20 1a5eA4 VAL 59 H -0.04 0.24 -0.19 -0.55 8.24 7.70 1a5eA4 VAL 59 HA -0.04 0.01 0.34 -0.75 4.13 3.69 1a5eA4 VAL 59 HB -0.07 0.08 0.15 -0.04 2.12 2.24 1a5eA4 VAL 59 HG13 -0.04 0.00 -0.03 -0.04 0.97 0.87 1a5eA4 VAL 59 HG23 -0.05 -0.01 0.06 -0.04 0.95 0.91 1a5eA4 ALA 60 H -0.05 0.15 -0.29 -0.55 8.40 7.67 1a5eA4 ALA 60 HA -0.01 -0.02 0.33 -0.75 4.34 3.88 1a5eA4 ALA 60 HB3 -0.01 -0.01 0.09 -0.04 1.41 1.45 1a5eA4 GLU 61 H 0.00 0.51 -0.14 -0.55 8.60 8.43 1a5eA4 GLU 61 HA 0.03 -0.02 0.30 -0.75 4.29 3.84 1a5eA4 GLU 61 HB2 0.02 -0.01 0.14 -0.04 2.09 2.19 1a5eA4 GLU 61 HB3 0.01 0.04 0.03 -0.04 1.99 2.03 1a5eA4 GLU 61 HG2 0.02 0.04 -0.03 -0.04 2.34 2.33 1a5eA4 GLU 61 HG3 0.03 -0.01 0.03 -0.04 2.34 2.34 1a5eA4 LEU 62 H -0.02 0.48 -0.25 -0.55 8.37 8.04 1a5eA4 LEU 62 HA -0.06 0.03 0.30 -0.75 4.35 3.86 1a5eA4 LEU 62 HB2 -0.05 0.05 0.17 -0.04 1.64 1.76 1a5eA4 LEU 62 HB3 -0.10 -0.07 0.09 -0.04 1.64 1.51 1a5eA4 LEU 62 HG -0.06 -0.03 -0.07 -0.04 1.64 1.44 1a5eA4 LEU 62 HD13 -0.08 0.02 -0.43 -0.04 0.93 0.40 1a5eA4 LEU 62 HD23 -0.23 0.04 -0.10 -0.04 0.89 0.56 1a5eA4 LEU 63 H -0.05 0.33 0.06 -0.55 8.37 8.17 1a5eA4 LEU 63 HA -0.00 0.06 0.35 -0.75 4.35 4.00 1a5eA4 LEU 63 HB2 -0.00 -0.03 0.11 -0.04 1.64 1.67 1a5eA4 LEU 63 HB3 0.01 0.02 -0.00 -0.04 1.64 1.62 1a5eA4 LEU 63 HG -0.04 -0.06 0.07 -0.04 1.64 1.56 1a5eA4 LEU 63 HD13 -0.01 -0.03 -0.15 -0.04 0.93 0.69 1a5eA4 LEU 63 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.83 1a5eA4 LEU 64 H 0.02 0.68 -0.07 -0.55 8.37 8.45 1a5eA4 LEU 64 HA 0.04 -0.11 0.38 -0.75 4.35 3.91 1a5eA4 LEU 64 HB2 0.03 -0.16 -0.01 -0.04 1.64 1.46 1a5eA4 LEU 64 HB3 0.03 0.06 0.05 -0.04 1.64 1.74 1a5eA4 LEU 64 HG 0.04 0.04 -0.23 -0.04 1.64 1.45 1a5eA4 LEU 64 HD13 0.05 0.02 -0.33 -0.04 0.93 0.63 1a5eA4 LEU 64 HD23 0.04 0.02 -0.18 -0.04 0.89 0.73 1a5eA4 LEU 65 H 0.05 0.47 0.04 -0.55 8.37 8.39 1a5eA4 LEU 65 HA 0.05 -0.03 0.32 -0.75 4.35 3.94 1a5eA4 LEU 65 HB2 0.06 -0.09 0.10 -0.04 1.64 1.67 1a5eA4 LEU 65 HB3 0.06 -0.02 0.19 -0.04 1.64 1.83 1a5eA4 LEU 65 HG 0.17 0.29 0.02 -0.04 1.64 2.08 1a5eA4 LEU 65 HD13 0.18 -0.03 -0.29 -0.04 0.93 0.75 1a5eA4 LEU 65 HD23 0.05 -0.11 -0.11 -0.04 0.89 0.68 1a5eA4 HIS 66 H 0.18 0.20 -0.92 -0.55 8.41 7.32 1a5eA4 HIS 66 HA 0.01 -0.00 0.58 -0.75 4.63 4.46 1a5eA4 HIS 66 HB2 0.01 0.24 0.24 -0.04 3.26 3.72 1a5eA4 HIS 66 HB3 0.01 -0.10 0.01 -0.04 3.20 3.08 1a5eA4 HIS 66 HD2 0.01 -0.00 -0.15 -0.04 6.97 6.78 1a5eA4 HIS 66 HE1 0.02 0.32 -0.26 -0.04 7.75 7.78 1a5eA4 GLY 67 H 0.11 0.83 0.38 -0.55 8.43 9.20 1a5eA4 GLY 67 HA2 0.03 0.03 0.30 -0.51 4.01 3.86 1a5eA4 GLY 67 HA3 0.03 -0.04 0.65 -0.51 4.01 4.14 1a5eA4 ALA 68 H 0.05 0.20 0.14 -0.55 8.40 8.24 1a5eA4 ALA 68 HA 0.02 0.30 0.53 -0.75 4.34 4.43 1a5eA4 ALA 68 HB3 0.02 -0.06 -0.10 -0.04 1.41 1.23 1a5eA4 GLU 69 H 0.01 -0.02 0.12 -0.55 8.60 8.16 1a5eA4 GLU 69 HA 0.01 0.28 0.95 -0.75 4.29 4.77 1a5eA4 GLU 69 HB2 -0.00 -0.08 0.20 -0.04 2.09 2.17 1a5eA4 GLU 69 HB3 -0.00 0.02 0.24 -0.04 1.99 2.21 1a5eA4 GLU 69 HG2 -0.00 -0.03 0.04 -0.04 2.34 2.30 1a5eA4 GLU 69 HG3 0.00 0.23 -0.15 -0.04 2.34 2.38 1a5eA4 PRO 70 HA 0.03 -0.02 0.43 -0.51 4.44 4.37 1a5eA4 PRO 70 HB2 0.04 0.03 0.05 -0.04 2.28 2.36 1a5eA4 PRO 70 HB3 0.03 -0.09 0.05 -0.04 2.02 1.98 1a5eA4 PRO 70 HG2 0.03 0.51 0.13 -0.04 2.03 2.66 1a5eA4 PRO 70 HG3 0.03 -0.01 -0.01 -0.04 2.03 2.00 1a5eA4 PRO 70 HD2 0.02 0.35 -0.00 -0.04 3.68 4.01 1a5eA4 PRO 70 HD3 0.02 -0.11 -0.61 -0.04 3.65 2.91 1a5eA4 ASN 71 H 0.01 0.02 -0.38 -0.55 8.53 7.64 1a5eA4 ASN 71 HA 0.01 0.02 0.79 -0.75 4.76 4.83 1a5eA4 ASN 71 HB2 0.01 0.19 -0.11 -0.04 2.88 2.94 1a5eA4 ASN 71 HB3 0.00 -0.01 -0.06 -0.04 2.79 2.69 1a5eA4 ASN 71 HD21 -0.00 0.02 -0.09 -0.04 7.03 6.91 1a5eA4 ASN 71 HD22 -0.00 -0.02 -0.21 -0.04 7.74 7.46 1a5eA4 CYS 72 H 0.00 -0.10 -0.08 -0.55 8.50 7.77 1a5eA4 CYS 72 HA -0.01 0.11 0.62 -0.75 4.58 4.55 1a5eA4 CYS 72 HB2 -0.00 -0.07 0.14 -0.04 2.97 2.99 1a5eA4 CYS 72 HB3 -0.01 0.06 0.00 -0.04 2.97 2.98 1a5eA4 ALA 73 H -0.03 0.11 0.02 -0.55 8.40 7.95 1a5eA4 ALA 73 HA -0.03 0.22 0.67 -0.75 4.34 4.44 1a5eA4 ALA 73 HB3 -0.07 0.05 -0.51 -0.04 1.41 0.84 1a5eA4 ASP 74 H -0.07 0.09 -0.09 -0.55 8.40 7.79 1a5eA4 ASP 74 HA -0.04 0.29 0.88 -0.75 4.63 5.00 1a5eA4 ASP 74 HB2 -0.05 0.11 0.11 -0.04 2.71 2.84 1a5eA4 ASP 74 HB3 -0.08 -0.38 0.07 -0.04 2.70 2.28 1a5eA4 PRO 75 HA -0.07 0.15 0.42 -0.51 4.44 4.42 1a5eA4 PRO 75 HB2 -0.05 0.06 0.03 -0.04 2.28 2.28 1a5eA4 PRO 75 HB3 -0.05 0.05 0.09 -0.04 2.02 2.08 1a5eA4 PRO 75 HG2 -0.04 0.03 0.04 -0.04 2.03 2.01 1a5eA4 PRO 75 HG3 -0.04 0.08 0.08 -0.04 2.03 2.11 1a5eA4 PRO 75 HD2 -0.04 0.08 0.25 -0.04 3.68 3.93 1a5eA4 PRO 75 HD3 -0.04 0.26 0.23 -0.04 3.65 4.06 1a5eA4 ALA 76 H -0.08 0.00 -0.35 -0.55 8.40 7.42 1a5eA4 ALA 76 HA -0.11 0.17 0.51 -0.75 4.34 4.15 1a5eA4 ALA 76 HB3 -0.08 -0.01 0.09 -0.04 1.41 1.38 1a5eA4 THR 77 H -0.17 0.04 0.02 -0.55 8.28 7.63 1a5eA4 THR 77 HA -0.67 0.25 0.67 -0.75 4.39 3.88 1a5eA4 THR 77 HB -0.19 -0.06 -0.03 -0.04 4.32 3.99 1a5eA4 THR 77 HG23 -0.82 0.04 0.01 -0.04 1.22 0.41 1a5eA4 LEU 78 H -0.17 0.10 -0.25 -0.55 8.37 7.50 1a5eA4 LEU 78 HA -0.12 0.24 0.32 -0.75 4.35 4.04 1a5eA4 LEU 78 HB2 -0.19 0.02 -0.70 -0.04 1.64 0.73 1a5eA4 LEU 78 HB3 -0.13 0.14 0.40 -0.04 1.64 2.01 1a5eA4 LEU 78 HG -0.11 0.06 -0.03 -0.04 1.64 1.52 1a5eA4 LEU 78 HD13 -0.08 0.02 0.09 -0.04 0.93 0.92 1a5eA4 LEU 78 HD23 -0.07 -0.03 0.04 -0.04 0.89 0.79 1a5eA4 THR 79 H -0.14 -0.04 -0.44 -0.55 8.28 7.11 1a5eA4 THR 79 HA -0.31 0.02 0.32 -0.75 4.39 3.67 1a5eA4 THR 79 HB -0.06 -0.00 0.14 -0.04 4.32 4.35 1a5eA4 THR 79 HG23 -0.03 0.01 -0.06 -0.04 1.22 1.11 1a5eA4 ARG 80 H -0.49 0.17 0.21 -0.55 8.46 7.80 1a5eA4 ARG 80 HA -0.05 0.18 0.32 -0.75 4.34 4.03 1a5eA4 ARG 80 HB2 -0.07 -0.10 0.12 -0.04 1.90 1.81 1a5eA4 ARG 80 HB3 0.07 -0.06 0.07 -0.04 1.80 1.84 1a5eA4 ARG 80 HG2 -0.07 0.02 -0.08 -0.04 1.67 1.50 1a5eA4 ARG 80 HG3 0.00 -0.03 0.03 -0.04 1.67 1.64 1a5eA4 ARG 80 HD2 0.01 0.08 -0.09 -0.04 3.22 3.18 1a5eA4 ARG 80 HD3 -0.01 0.12 -0.59 -0.04 3.22 2.70 1a5eA4 PRO 81 HA 0.05 0.11 0.42 -0.51 4.44 4.51 1a5eA4 PRO 81 HB2 0.04 -0.04 -0.00 -0.04 2.28 2.24 1a5eA4 PRO 81 HB3 0.03 -0.02 0.10 -0.04 2.02 2.09 1a5eA4 PRO 81 HG2 0.05 0.22 0.14 -0.04 2.03 2.40 1a5eA4 PRO 81 HG3 0.02 0.18 0.24 -0.04 2.03 2.43 1a5eA4 PRO 81 HD2 0.03 0.10 0.02 -0.04 3.68 3.79 1a5eA4 PRO 81 HD3 0.01 0.50 0.19 -0.04 3.65 4.31 1a5eA4 VAL 82 H 0.15 0.24 -0.32 -0.55 8.24 7.77 1a5eA4 VAL 82 HA 0.09 0.05 0.33 -0.75 4.13 3.84 1a5eA4 VAL 82 HB 0.26 -0.00 0.05 -0.04 2.12 2.39 1a5eA4 VAL 82 HG13 -0.05 -0.03 -0.10 -0.04 0.97 0.75 1a5eA4 VAL 82 HG23 0.06 0.12 -0.07 -0.04 0.95 1.01 1a5eA4 HIS 83 H 0.49 0.37 -0.56 -0.55 8.41 8.16 1a5eA4 HIS 83 HA 0.06 0.02 0.49 -0.75 4.63 4.45 1a5eA4 HIS 83 HB2 0.04 0.23 -0.00 -0.04 3.26 3.50 1a5eA4 HIS 83 HB3 0.06 0.02 -0.01 -0.04 3.20 3.22 1a5eA4 HIS 83 HD2 0.06 0.07 -0.22 -0.04 6.97 6.84 1a5eA4 HIS 83 HE1 0.02 0.01 -0.04 -0.04 7.75 7.69 1a5eA4 ASP 84 H 0.14 0.22 -0.23 -0.55 8.40 7.98 1a5eA4 ASP 84 HA 0.07 0.08 0.35 -0.75 4.63 4.38 1a5eA4 ASP 84 HB2 0.05 0.10 0.17 -0.04 2.71 2.99 1a5eA4 ASP 84 HB3 0.03 0.05 0.01 -0.04 2.70 2.74 1a5eA4 ALA 85 H 0.07 0.37 -0.30 -0.55 8.40 7.99 1a5eA4 ALA 85 HA 0.07 0.01 0.37 -0.75 4.34 4.03 1a5eA4 ALA 85 HB3 0.08 0.01 0.04 -0.04 1.41 1.50 1a5eA4 ALA 86 H 0.05 0.36 -0.11 -0.55 8.40 8.16 1a5eA4 ALA 86 HA -0.01 -0.08 0.27 -0.75 4.34 3.77 1a5eA4 ALA 86 HB3 0.04 0.01 0.02 -0.04 1.41 1.44 1a5eA4 ARG 87 H 0.06 0.63 -0.41 -0.55 8.46 8.19 1a5eA4 ARG 87 HA 0.15 -0.07 0.28 -0.75 4.34 3.94 1a5eA4 ARG 87 HB2 0.11 -0.03 0.03 -0.04 1.90 1.97 1a5eA4 ARG 87 HB3 0.07 0.17 0.23 -0.04 1.80 2.23 1a5eA4 ARG 87 HG2 0.07 -0.03 -0.05 -0.04 1.67 1.62 1a5eA4 ARG 87 HG3 0.07 0.05 -0.31 -0.04 1.67 1.45 1a5eA4 ARG 87 HD2 0.11 0.01 -0.08 -0.04 3.22 3.21 1a5eA4 ARG 87 HD3 0.12 -0.06 0.03 -0.04 3.22 3.27 1a5eA4 GLU 88 H 0.00 0.45 -0.15 -0.55 8.60 8.35 1a5eA4 GLU 88 HA 0.05 0.10 0.57 -0.75 4.29 4.25 1a5eA4 GLU 88 HB2 0.03 0.04 0.12 -0.04 2.09 2.23 1a5eA4 GLU 88 HB3 0.09 0.02 0.06 -0.04 1.99 2.11 1a5eA4 GLU 88 HG2 0.07 -0.02 0.14 -0.04 2.34 2.49 1a5eA4 GLU 88 HG3 0.05 0.00 0.03 -0.04 2.34 2.37 1a5eA4 GLY 89 H -0.49 0.40 -0.76 -0.55 8.43 7.03 1a5eA4 GLY 89 HA2 -0.64 -0.11 0.31 -0.51 4.01 3.06 1a5eA4 GLY 89 HA3 -0.83 0.08 0.47 -0.51 4.01 3.22 1a5eA4 PHE 90 H 0.02 0.68 -0.12 -0.55 8.34 8.36 1a5eA4 PHE 90 HA -0.07 0.09 0.70 -0.75 4.62 4.58 1a5eA4 PHE 90 HB2 -0.07 0.28 0.09 -0.04 3.15 3.42 1a5eA4 PHE 90 HB3 -0.04 -0.20 0.15 -0.04 3.06 2.92 1a5eA4 PHE 90 HD2 -0.03 -0.11 -0.09 -0.04 7.28 7.01 1a5eA4 PHE 90 HE2 -0.02 0.02 -0.00 -0.04 7.38 7.33 1a5eA4 PHE 90 HZ -0.02 0.06 -0.12 -0.04 7.32 7.20 1a5eA4 LEU 91 H -0.23 0.31 0.09 -0.55 8.37 8.00 1a5eA4 LEU 91 HA -0.02 0.11 0.38 -0.75 4.35 4.07 1a5eA4 LEU 91 HB2 -0.13 0.07 0.03 -0.04 1.64 1.57 1a5eA4 LEU 91 HB3 -0.16 0.02 -0.03 -0.04 1.64 1.43 1a5eA4 LEU 91 HG -0.03 -0.02 -0.36 -0.04 1.64 1.19 1a5eA4 LEU 91 HD13 -0.10 -0.04 -0.04 -0.04 0.93 0.70 1a5eA4 LEU 91 HD23 -0.46 -0.02 -0.01 -0.04 0.89 0.36 1a5eA4 ASP 92 H -0.18 0.16 -0.01 -0.55 8.40 7.82 1a5eA4 ASP 92 HA -0.02 0.10 0.29 -0.75 4.63 4.24 1a5eA4 ASP 92 HB2 0.13 -0.04 0.03 -0.04 2.71 2.79 1a5eA4 ASP 92 HB3 0.18 -0.02 -0.05 -0.04 2.70 2.77 1a5eA4 THR 93 H 0.40 0.09 -0.84 -0.55 8.28 7.38 1a5eA4 THR 93 HA 0.09 -0.01 0.34 -0.75 4.39 4.05 1a5eA4 THR 93 HB 0.17 0.25 0.01 -0.04 4.32 4.70 1a5eA4 THR 93 HG23 0.02 -0.01 -0.10 -0.04 1.22 1.09 1a5eA4 LEU 94 H 0.09 0.31 -0.16 -0.55 8.37 8.06 1a5eA4 LEU 94 HA 0.12 0.01 0.37 -0.75 4.35 4.10 1a5eA4 LEU 94 HB2 0.02 0.14 0.23 -0.04 1.64 1.99 1a5eA4 LEU 94 HB3 0.36 0.03 -0.04 -0.04 1.64 1.96 1a5eA4 LEU 94 HG 0.12 -0.04 0.02 -0.04 1.64 1.71 1a5eA4 LEU 94 HD13 0.09 -0.01 -0.02 -0.04 0.93 0.95 1a5eA4 LEU 94 HD23 0.24 0.02 -0.03 -0.04 0.89 1.07 1a5eA4 VAL 95 H -0.07 0.35 -0.11 -0.55 8.24 7.86 1a5eA4 VAL 95 HA 0.06 0.05 0.25 -0.75 4.13 3.73 1a5eA4 VAL 95 HB -0.03 0.08 0.06 -0.04 2.12 2.18 1a5eA4 VAL 95 HG13 -0.02 0.01 -0.13 -0.04 0.97 0.79 1a5eA4 VAL 95 HG23 -0.24 0.01 -0.04 -0.04 0.95 0.64 1a5eA4 VAL 96 H 0.05 0.30 -0.41 -0.55 8.24 7.62 1a5eA4 VAL 96 HA 0.05 0.04 0.30 -0.75 4.13 3.77 1a5eA4 VAL 96 HB 0.05 0.09 0.09 -0.04 2.12 2.31 1a5eA4 VAL 96 HG13 0.04 -0.01 -0.18 -0.04 0.97 0.78 1a5eA4 VAL 96 HG23 0.04 0.06 0.02 -0.04 0.95 1.03 1a5eA4 LEU 97 H 0.08 0.42 -0.07 -0.55 8.37 8.26 1a5eA4 LEU 97 HA 0.06 -0.03 0.24 -0.75 4.35 3.87 1a5eA4 LEU 97 HB2 0.10 0.18 0.23 -0.04 1.64 2.11 1a5eA4 LEU 97 HB3 0.07 -0.07 -0.08 -0.04 1.64 1.52 1a5eA4 LEU 97 HG 0.05 -0.04 0.04 -0.04 1.64 1.65 1a5eA4 LEU 97 HD13 0.06 -0.03 -0.08 -0.04 0.93 0.84 1a5eA4 LEU 97 HD23 0.06 0.03 -0.07 -0.04 0.89 0.86 1a5eA4 HIS 98 H 0.21 0.53 -0.38 -0.55 8.41 8.22 1a5eA4 HIS 98 HA 0.06 0.00 0.45 -0.75 4.63 4.38 1a5eA4 HIS 98 HB2 0.14 -0.08 -0.05 -0.04 3.26 3.23 1a5eA4 HIS 98 HB3 0.13 0.07 -0.04 -0.04 3.20 3.32 1a5eA4 HIS 98 HD2 0.07 -0.05 -0.05 -0.04 6.97 6.90 1a5eA4 HIS 98 HE1 0.02 0.00 -0.02 -0.04 7.75 7.71 1a5eA4 ARG 99 H 0.14 0.55 -0.07 -0.55 8.46 8.52 1a5eA4 ARG 99 HA 0.03 -0.04 0.36 -0.75 4.34 3.94 1a5eA4 ARG 99 HB2 0.05 0.08 -0.00 -0.04 1.90 1.99 1a5eA4 ARG 99 HB3 0.05 0.02 0.06 -0.04 1.80 1.89 1a5eA4 ARG 99 HG2 0.02 0.04 0.11 -0.04 1.67 1.80 1a5eA4 ARG 99 HG3 0.01 -0.05 0.03 -0.04 1.67 1.63 1a5eA4 ARG 99 HD2 0.02 -0.08 -0.07 -0.04 3.22 3.05 1a5eA4 ARG 99 HD3 0.03 -0.03 -0.05 -0.04 3.22 3.12 1a5eA4 ALA 100 H 0.10 0.16 -0.87 -0.55 8.40 7.24 1a5eA4 ALA 100 HA 0.05 0.16 0.87 -0.75 4.34 4.66 1a5eA4 ALA 100 HB3 0.05 -0.03 -0.10 -0.04 1.41 1.29 1a5eA4 GLY 101 H 0.06 0.19 -0.01 -0.55 8.43 8.13 1a5eA4 GLY 101 HA2 0.05 0.03 0.49 -0.51 4.01 4.08 1a5eA4 GLY 101 HA3 0.04 0.01 0.36 -0.51 4.01 3.90 1a5eA4 ALA 102 H 0.01 0.19 0.10 -0.55 8.40 8.16 1a5eA4 ALA 102 HA 0.01 0.05 0.35 -0.75 4.34 4.00 1a5eA4 ALA 102 HB3 0.02 0.09 -0.19 -0.04 1.41 1.29 1a5eA4 ARG 103 H -0.00 0.20 0.05 -0.55 8.46 8.15 1a5eA4 ARG 103 HA -0.06 0.16 0.59 -0.75 4.34 4.27 1a5eA4 ARG 103 HB2 -0.01 0.18 -0.10 -0.04 1.90 1.93 1a5eA4 ARG 103 HB3 0.00 0.00 0.05 -0.04 1.80 1.81 1a5eA4 ARG 103 HG2 0.01 -0.19 -0.09 -0.04 1.67 1.35 1a5eA4 ARG 103 HG3 -0.01 0.08 -0.14 -0.04 1.67 1.56 1a5eA4 ARG 103 HD2 -0.00 0.03 -0.03 -0.04 3.22 3.17 1a5eA4 ARG 103 HD3 0.00 -0.05 -0.04 -0.04 3.22 3.09 1a5eA4 LEU 104 H -0.10 0.31 0.02 -0.55 8.37 8.05 1a5eA4 LEU 104 HA 0.00 -0.01 0.75 -0.75 4.35 4.34 1a5eA4 LEU 104 HB2 -0.10 0.38 0.14 -0.04 1.64 2.01 1a5eA4 LEU 104 HB3 -0.05 -0.10 0.06 -0.04 1.64 1.50 1a5eA4 LEU 104 HG -0.04 -0.14 -0.25 -0.04 1.64 1.16 1a5eA4 LEU 104 HD13 -0.23 0.04 -0.04 -0.04 0.93 0.66 1a5eA4 LEU 104 HD23 0.06 -0.02 -0.05 -0.04 0.89 0.84 1a5eA4 ASP 105 H 0.03 0.19 -0.18 -0.55 8.40 7.89 1a5eA4 ASP 105 HA 0.01 0.02 0.47 -0.75 4.63 4.38 1a5eA4 ASP 105 HB2 -0.02 0.23 -0.37 -0.04 2.71 2.51 1a5eA4 ASP 105 HB3 -0.00 -0.04 0.00 -0.04 2.70 2.62 1a5eA4 VAL 106 H 0.12 -0.04 0.16 -0.55 8.24 7.93 1a5eA4 VAL 106 HA 0.04 0.26 0.85 -0.75 4.13 4.52 1a5eA4 VAL 106 HB 0.05 0.01 0.06 -0.04 2.12 2.20 1a5eA4 VAL 106 HG13 0.07 0.01 -0.11 -0.04 0.97 0.90 1a5eA4 VAL 106 HG23 -0.01 0.06 0.13 -0.04 0.95 1.09 1a5eA4 ARG 107 H 0.01 0.20 0.17 -0.55 8.46 8.29 1a5eA4 ARG 107 HA 0.10 0.36 0.87 -0.75 4.34 4.91 1a5eA4 ARG 107 HB2 0.02 -0.01 0.06 -0.04 1.90 1.93 1a5eA4 ARG 107 HB3 0.03 0.03 -0.20 -0.04 1.80 1.62 1a5eA4 ARG 107 HG2 0.06 -0.11 -0.05 -0.04 1.67 1.53 1a5eA4 ARG 107 HG3 0.07 0.30 -0.01 -0.04 1.67 1.99 1a5eA4 ARG 107 HD2 0.04 0.04 -0.13 -0.04 3.22 3.12 1a5eA4 ARG 107 HD3 0.03 -0.04 -0.07 -0.04 3.22 3.09 1a5eA4 ASP 108 H 0.10 0.07 -0.14 -0.55 8.40 7.89 1a5eA4 ASP 108 HA -0.12 0.15 0.18 -0.75 4.63 4.09 1a5eA4 ASP 108 HB2 0.16 -0.10 0.04 -0.04 2.71 2.77 1a5eA4 ASP 108 HB3 0.26 -0.03 0.20 -0.04 2.70 3.08 1a5eA4 ALA 109 H -0.11 0.76 0.16 -0.55 8.40 8.66 1a5eA4 ALA 109 HA -0.18 0.01 0.23 -0.75 4.34 3.65 1a5eA4 ALA 109 HB3 -0.63 0.03 -0.18 -0.04 1.41 0.59 1a5eA4 TRP 110 H -0.52 0.34 0.39 -0.55 7.97 7.63 1a5eA4 TRP 110 HA 0.00 0.01 0.33 -0.75 4.62 4.21 1a5eA4 TRP 110 HB2 0.01 -0.12 0.15 -0.04 3.23 3.23 1a5eA4 TRP 110 HB3 0.01 0.02 0.05 -0.04 3.23 3.26 1a5eA4 TRP 110 HD1 0.00 0.01 0.04 -0.04 7.22 7.23 1a5eA4 TRP 110 HE1 0.00 -0.01 0.02 -0.04 10.20 10.16 1a5eA4 TRP 110 HE3 0.01 0.01 0.11 -0.04 7.59 7.67 1a5eA4 TRP 110 HZ2 0.00 -0.02 -0.00 -0.04 7.44 7.38 1a5eA4 TRP 110 HZ3 0.00 -0.04 0.03 -0.04 7.13 7.08 1a5eA4 TRP 110 HH2 0.00 -0.03 -0.00 -0.04 7.19 7.12 1a5eA4 GLY 111 H 0.34 0.05 -0.23 -0.55 8.43 8.05 1a5eA4 GLY 111 HA2 0.10 0.09 0.23 -0.51 4.01 3.92 1a5eA4 GLY 111 HA3 0.11 0.06 0.38 -0.51 4.01 4.05 1a5eA4 ARG 112 H 0.13 0.02 -0.01 -0.55 8.46 8.05 1a5eA4 ARG 112 HA 0.10 0.26 0.83 -0.75 4.34 4.77 1a5eA4 ARG 112 HB2 0.19 -0.09 0.05 -0.04 1.90 2.01 1a5eA4 ARG 112 HB3 0.15 -0.04 0.17 -0.04 1.80 2.03 1a5eA4 ARG 112 HG2 0.10 0.13 -0.05 -0.04 1.67 1.81 1a5eA4 ARG 112 HG3 0.19 -0.18 -0.53 -0.04 1.67 1.11 1a5eA4 ARG 112 HD2 0.21 0.01 -0.03 -0.04 3.22 3.36 1a5eA4 ARG 112 HD3 0.18 -0.01 -0.01 -0.04 3.22 3.34 1a5eA4 LEU 113 H 0.12 0.21 0.18 -0.55 8.37 8.33 1a5eA4 LEU 113 HA 0.16 0.42 0.73 -0.75 4.35 4.90 1a5eA4 LEU 113 HB2 0.05 -0.01 -0.27 -0.04 1.64 1.37 1a5eA4 LEU 113 HB3 0.01 -0.30 -0.09 -0.04 1.64 1.21 1a5eA4 LEU 113 HG 0.06 0.21 0.16 -0.04 1.64 2.03 1a5eA4 LEU 113 HD13 0.04 0.05 -0.13 -0.04 0.93 0.85 1a5eA4 LEU 113 HD23 0.00 -0.03 -0.03 -0.04 0.89 0.80 1a5eA4 PRO 114 HA -0.88 0.11 0.40 -0.51 4.44 3.57 1a5eA4 PRO 114 HB2 -0.27 0.09 -0.11 -0.04 2.28 1.95 1a5eA4 PRO 114 HB3 -0.94 -0.01 -0.09 -0.04 2.02 0.94 1a5eA4 PRO 114 HG2 -0.11 0.00 0.03 -0.04 2.03 1.91 1a5eA4 PRO 114 HG3 -0.09 0.03 -0.10 -0.04 2.03 1.84 1a5eA4 PRO 114 HD2 -0.02 0.20 0.19 -0.04 3.68 4.01 1a5eA4 PRO 114 HD3 0.07 0.27 0.16 -0.04 3.65 4.10 1a5eA4 VAL 115 H -0.09 0.28 -0.03 -0.55 8.24 7.85 1a5eA4 VAL 115 HA -0.01 0.03 0.34 -0.75 4.13 3.74 1a5eA4 VAL 115 HB -0.03 0.07 -0.01 -0.04 2.12 2.11 1a5eA4 VAL 115 HG13 -0.01 -0.02 -0.15 -0.04 0.97 0.76 1a5eA4 VAL 115 HG23 0.00 0.01 0.10 -0.04 0.95 1.02 1a5eA4 ASP 116 H -0.01 0.04 -0.72 -0.55 8.40 7.16 1a5eA4 ASP 116 HA 0.01 0.08 0.30 -0.75 4.63 4.27 1a5eA4 ASP 116 HB2 0.03 0.03 -0.01 -0.04 2.71 2.72 1a5eA4 ASP 116 HB3 0.04 0.13 0.03 -0.04 2.70 2.87 1a5eA4 LEU 117 H 0.02 0.35 -0.40 -0.55 8.37 7.80 1a5eA4 LEU 117 HA 0.05 0.12 0.54 -0.75 4.35 4.30 1a5eA4 LEU 117 HB2 0.06 0.13 0.18 -0.04 1.64 1.97 1a5eA4 LEU 117 HB3 0.11 0.06 -0.06 -0.04 1.64 1.70 1a5eA4 LEU 117 HG 0.08 -0.03 -0.05 -0.04 1.64 1.60 1a5eA4 LEU 117 HD13 0.18 0.03 0.02 -0.04 0.93 1.13 1a5eA4 LEU 117 HD23 0.10 0.01 -0.01 -0.04 0.89 0.95 1a5eA4 ALA 118 H 0.06 0.29 -0.09 -0.55 8.40 8.12 1a5eA4 ALA 118 HA 0.29 0.20 0.31 -0.75 4.34 4.39 1a5eA4 ALA 118 HB3 0.11 -0.00 0.08 -0.04 1.41 1.55 1a5eA4 GLU 119 H 0.03 0.52 -0.27 -0.55 8.60 8.33 1a5eA4 GLU 119 HA -0.01 -0.05 0.35 -0.75 4.29 3.83 1a5eA4 GLU 119 HB2 0.01 0.13 0.05 -0.04 2.09 2.24 1a5eA4 GLU 119 HB3 -0.00 0.02 -0.03 -0.04 1.99 1.94 1a5eA4 GLU 119 HG2 0.02 -0.06 0.01 -0.04 2.34 2.27 1a5eA4 GLU 119 HG3 0.01 0.02 -0.05 -0.04 2.34 2.27 1a5eA4 GLU 120 H -0.00 0.25 -0.43 -0.55 8.60 7.87 1a5eA4 GLU 120 HA -0.03 0.04 0.51 -0.75 4.29 4.06 1a5eA4 GLU 120 HB2 0.01 0.07 0.26 -0.04 2.09 2.39 1a5eA4 GLU 120 HB3 -0.01 -0.05 0.07 -0.04 1.99 1.96 1a5eA4 GLU 120 HG2 -0.00 -0.05 0.05 -0.04 2.34 2.29 1a5eA4 GLU 120 HG3 0.00 0.11 0.10 -0.04 2.34 2.52 1a5eA4 LEU 121 H -0.10 0.47 -0.20 -0.55 8.37 8.00 1a5eA4 LEU 121 HA -0.14 0.13 0.74 -0.75 4.35 4.32 1a5eA4 LEU 121 HB2 -0.40 -0.03 0.02 -0.04 1.64 1.19 1a5eA4 LEU 121 HB3 -0.25 0.02 0.12 -0.04 1.64 1.48 1a5eA4 LEU 121 HG -0.00 -0.03 -0.10 -0.04 1.64 1.46 1a5eA4 LEU 121 HD13 0.18 0.02 -0.05 -0.04 0.93 1.04 1a5eA4 LEU 121 HD23 0.02 0.00 -0.03 -0.04 0.89 0.84 1a5eA4 GLY 122 H -0.17 0.20 -0.38 -0.55 8.43 7.53 1a5eA4 GLY 122 HA2 -0.09 -0.03 0.32 -0.51 4.01 3.70 1a5eA4 GLY 122 HA3 -0.13 0.09 0.54 -0.51 4.01 4.00 1a5eA4 HIS 123 H -0.10 0.90 0.06 -0.55 8.41 8.73 1a5eA4 HIS 123 HA 0.01 0.26 0.81 -0.75 4.63 4.95 1a5eA4 HIS 123 HB2 0.02 -0.16 0.23 -0.04 3.26 3.32 1a5eA4 HIS 123 HB3 0.03 -0.19 0.22 -0.04 3.20 3.22 1a5eA4 HIS 123 HD2 0.04 -0.09 -0.06 -0.04 6.97 6.80 1a5eA4 HIS 123 HE1 0.03 0.01 -0.18 -0.04 7.75 7.57 1a5eA4 ARG 124 H 0.05 0.39 -0.39 -0.55 8.46 7.96 1a5eA4 ARG 124 HA 0.04 0.03 0.27 -0.75 4.34 3.93 1a5eA4 ARG 124 HB2 0.03 -0.03 0.11 -0.04 1.90 1.97 1a5eA4 ARG 124 HB3 0.03 0.04 0.00 -0.04 1.80 1.83 1a5eA4 ARG 124 HG2 0.01 0.02 -0.02 -0.04 1.67 1.64 1a5eA4 ARG 124 HG3 0.01 0.07 0.02 -0.04 1.67 1.74 1a5eA4 ARG 124 HD2 0.01 0.04 -0.00 -0.04 3.22 3.23 1a5eA4 ARG 124 HD3 0.02 -0.08 0.00 -0.04 3.22 3.11 1a5eA4 ASP 125 H 0.04 0.18 -0.17 -0.55 8.40 7.90 1a5eA4 ASP 125 HA 0.03 0.05 0.32 -0.75 4.63 4.27 1a5eA4 ASP 125 HB2 0.00 0.04 0.10 -0.04 2.71 2.81 1a5eA4 ASP 125 HB3 -0.03 0.01 -0.06 -0.04 2.70 2.58 1a5eA4 VAL 126 H 0.08 0.20 -0.43 -0.55 8.24 7.54 1a5eA4 VAL 126 HA 0.13 0.05 0.56 -0.75 4.13 4.12 1a5eA4 VAL 126 HB 0.10 0.03 0.08 -0.04 2.12 2.30 1a5eA4 VAL 126 HG13 0.08 0.00 -0.19 -0.04 0.97 0.82 1a5eA4 VAL 126 HG23 -0.02 -0.03 -0.29 -0.04 0.95 0.56 1a5eA4 ALA 127 H 0.11 0.92 0.11 -0.55 8.40 9.00 1a5eA4 ALA 127 HA 0.05 -0.06 0.36 -0.75 4.34 3.94 1a5eA4 ALA 127 HB3 0.05 0.03 -0.19 -0.04 1.41 1.26 1a5eA4 ARG 128 H 0.07 0.69 -0.12 -0.55 8.46 8.55 1a5eA4 ARG 128 HA 0.03 0.02 0.36 -0.75 4.34 4.00 1a5eA4 ARG 128 HB2 0.06 0.29 0.07 -0.04 1.90 2.28 1a5eA4 ARG 128 HB3 0.06 0.01 -0.03 -0.04 1.80 1.80 1a5eA4 ARG 128 HG2 0.03 0.01 -0.03 -0.04 1.67 1.63 1a5eA4 ARG 128 HG3 0.03 0.00 -0.00 -0.04 1.67 1.65 1a5eA4 ARG 128 HD2 0.03 -0.05 -0.03 -0.04 3.22 3.12 1a5eA4 ARG 128 HD3 0.04 -0.01 -0.01 -0.04 3.22 3.20 1a5eA4 TYR 129 H 0.18 0.31 -0.09 -0.55 8.29 8.14 1a5eA4 TYR 129 HA 0.02 0.00 0.33 -0.75 4.56 4.16 1a5eA4 TYR 129 HB2 0.01 -0.01 0.17 -0.04 3.06 3.19 1a5eA4 TYR 129 HB3 0.02 0.13 0.24 -0.04 2.98 3.32 1a5eA4 TYR 129 HD2 0.03 0.00 -0.04 -0.04 7.15 7.10 1a5eA4 TYR 129 HE2 0.05 -0.01 -0.10 -0.04 6.85 6.75 1a5eA4 LEU 130 H 0.11 0.71 -0.43 -0.55 8.37 8.21 1a5eA4 LEU 130 HA -0.17 -0.02 0.34 -0.75 4.35 3.75 1a5eA4 LEU 130 HB2 0.03 0.26 0.17 -0.04 1.64 2.06 1a5eA4 LEU 130 HB3 -0.03 -0.13 -0.05 -0.04 1.64 1.38 1a5eA4 LEU 130 HG 0.14 0.01 -0.03 -0.04 1.64 1.72 1a5eA4 LEU 130 HD13 0.00 -0.06 -0.25 -0.04 0.93 0.57 1a5eA4 LEU 130 HD23 -0.01 0.00 -0.05 -0.04 0.89 0.79 1a5eA4 ARG 131 H -0.02 0.68 0.03 -0.55 8.46 8.60 1a5eA4 ARG 131 HA -0.03 -0.07 0.30 -0.75 4.34 3.79 1a5eA4 ARG 131 HB2 -0.01 0.22 0.25 -0.04 1.90 2.32 1a5eA4 ARG 131 HB3 -0.02 0.01 -0.03 -0.04 1.80 1.72 1a5eA4 ARG 131 HG2 -0.01 -0.04 -0.01 -0.04 1.67 1.57 1a5eA4 ARG 131 HG3 -0.01 -0.06 0.02 -0.04 1.67 1.58 1a5eA4 ARG 131 HD2 0.00 -0.03 -0.05 -0.04 3.22 3.10 1a5eA4 ARG 131 HD3 0.00 0.02 -0.05 -0.04 3.22 3.15 1a5eA4 ALA 132 H -0.10 0.37 -0.55 -0.55 8.40 7.58 1a5eA4 ALA 132 HA -0.05 0.04 0.39 -0.75 4.34 3.96 1a5eA4 ALA 132 HB3 -0.10 0.04 0.08 -0.04 1.41 1.40 1a5eA4 ALA 133 H -0.28 0.42 0.08 -0.55 8.40 8.07 1a5eA4 ALA 133 HA -0.07 0.08 0.55 -0.75 4.34 4.15 1a5eA4 ALA 133 HB3 -0.26 -0.04 0.13 -0.04 1.41 1.20 1a5eA4 ALA 134 H -0.09 0.20 -0.55 -0.55 8.40 7.41 1a5eA4 ALA 134 HA -0.05 0.47 1.03 -0.75 4.34 5.04 1a5eA4 ALA 134 HB3 -0.05 -0.10 -0.07 -0.04 1.41 1.15 1a5eA4 GLY 135 H -0.04 0.35 -0.14 -0.55 8.43 8.05 1a5eA4 GLY 135 HA2 -0.01 0.10 0.52 -0.51 4.01 4.10 1a5eA4 GLY 135 HA3 -0.01 -0.14 0.42 -0.51 4.01 3.77 1a5eA4 GLY 136 H -0.01 0.09 0.10 -0.55 8.43 8.06 1a5eA4 GLY 136 HA2 -0.01 -0.03 0.33 -0.51 4.01 3.78 1a5eA4 GLY 136 HA3 -0.01 0.28 0.94 -0.51 4.01 4.71 1a5eA4 THR 137 H -0.01 0.06 -0.15 -0.55 8.28 7.63 1a5eA4 THR 137 HA -0.01 0.14 0.68 -0.75 4.39 4.45 1a5eA4 THR 137 HB -0.01 -0.02 0.01 -0.04 4.32 4.26 1a5eA4 THR 137 HG23 -0.01 0.04 -0.12 -0.04 1.22 1.10 1a5eA4 ARG 138 H -0.01 0.18 0.17 -0.55 8.46 8.24 1a5eA4 ARG 138 HA 0.00 0.22 0.90 -0.75 4.34 4.70 1a5eA4 ARG 138 HB2 -0.01 -0.02 0.09 -0.04 1.90 1.92 1a5eA4 ARG 138 HB3 0.01 -0.05 -0.07 -0.04 1.80 1.64 1a5eA4 ARG 138 HG2 -0.00 0.11 -0.21 -0.04 1.67 1.53 1a5eA4 ARG 138 HG3 -0.01 0.03 -0.06 -0.04 1.67 1.59 1a5eA4 ARG 138 HD2 0.01 -0.12 0.00 -0.04 3.22 3.07 1a5eA4 ARG 138 HD3 0.00 0.04 -0.01 -0.04 3.22 3.22 1a5eA4 GLY 139 H 0.01 0.16 -0.03 -0.55 8.43 8.02 1a5eA4 GLY 139 HA2 0.01 0.13 0.53 -0.51 4.01 4.17 1a5eA4 GLY 139 HA3 0.01 0.06 0.32 -0.51 4.01 3.90 1a5eA4 SER 140 H 0.03 0.08 -0.10 -0.55 8.46 7.92 1a5eA4 SER 140 HA 0.02 0.19 0.61 -0.75 4.49 4.56 1a5eA4 SER 140 HB2 0.02 -0.03 -0.44 -0.04 3.95 3.46 1a5eA4 SER 140 HB3 0.03 -0.14 0.05 -0.04 3.93 3.82 1a5eA4 ASN 141 H 0.04 0.00 0.03 -0.55 8.53 8.06 1a5eA4 ASN 141 HA 0.02 0.27 0.87 -0.75 4.76 5.17 1a5eA4 ASN 141 HB2 0.04 -0.10 0.09 -0.04 2.88 2.86 1a5eA4 ASN 141 HB3 0.01 0.05 0.01 -0.04 2.79 2.82 1a5eA4 ASN 141 HD21 0.02 -0.08 -0.16 -0.04 7.03 6.76 1a5eA4 ASN 141 HD22 0.01 0.04 -0.11 -0.04 7.74 7.65 1a5eA4 HIS 142 H 0.13 0.06 0.07 -0.55 8.41 8.12 1a5eA4 HIS 142 HA 0.00 0.20 0.59 -0.75 4.63 4.67 1a5eA4 HIS 142 HB2 0.00 -0.05 0.11 -0.04 3.26 3.28 1a5eA4 HIS 142 HB3 0.00 -0.03 0.19 -0.04 3.20 3.32 1a5eA4 HIS 142 HD2 0.00 0.19 -0.09 -0.04 6.97 7.03 1a5eA4 HIS 142 HE1 0.00 -0.03 -0.00 -0.04 7.75 7.67 1a5eA4 ALA 143 H 0.09 0.39 -0.26 -0.55 8.40 8.07 1a5eA4 ALA 143 HA 0.03 -0.15 0.21 -0.75 4.34 3.68 1a5eA4 ALA 143 HB3 0.03 0.04 0.02 -0.04 1.41 1.47 1a5eA4 ARG 144 H -0.00 -0.03 0.14 -0.55 8.46 8.01 1a5eA4 ARG 144 HA -0.06 -0.00 0.40 -0.75 4.34 3.92 1a5eA4 ARG 144 HB2 -0.03 -0.10 0.15 -0.04 1.90 1.88 1a5eA4 ARG 144 HB3 -0.01 0.06 0.10 -0.04 1.80 1.91 1a5eA4 ARG 144 HG2 -0.01 0.22 -0.04 -0.04 1.67 1.80 1a5eA4 ARG 144 HG3 -0.03 -0.12 0.15 -0.04 1.67 1.63 1a5eA4 ARG 144 HD2 -0.02 -0.05 0.03 -0.04 3.22 3.13 1a5eA4 ARG 144 HD3 -0.01 0.00 0.00 -0.04 3.22 3.17 1a5eA4 ILE 145 H -0.03 -0.03 0.15 -0.55 8.25 7.80 1a5eA4 ILE 145 HA 0.01 0.06 0.33 -0.75 4.18 3.83 1a5eA4 ILE 145 HB -0.01 -0.03 0.17 -0.04 1.89 1.98 1a5eA4 ILE 145 HG12 0.01 -0.05 -0.06 -0.04 1.49 1.34 1a5eA4 ILE 145 HG13 0.01 -0.00 0.13 -0.04 1.21 1.31 1a5eA4 ILE 145 HG23 -0.00 -0.02 -0.05 -0.04 0.93 0.81 1a5eA4 ILE 145 HD13 0.01 -0.00 0.04 -0.04 0.88 0.89 1a5eA4 ASP 146 H 0.01 0.23 0.04 -0.55 8.40 8.13 1a5eA4 ASP 146 HA 0.02 -0.07 0.39 -0.75 4.63 4.21 1a5eA4 ASP 146 HB2 0.00 0.30 -0.64 -0.04 2.71 2.34 1a5eA4 ASP 146 HB3 -0.01 -0.08 0.10 -0.04 2.70 2.67 1a5eA4 ALA 147 H 0.02 0.02 0.13 -0.55 8.40 8.03 1a5eA4 ALA 147 HA 0.02 -0.00 0.40 -0.75 4.34 4.01 1a5eA4 ALA 147 HB3 0.01 -0.01 -0.04 -0.04 1.41 1.33 1a5eA4 ALA 148 H 0.01 0.00 0.19 -0.55 8.40 8.05 1a5eA4 ALA 148 HA 0.01 -0.06 0.36 -0.75 4.34 3.89 1a5eA4 ALA 148 HB3 0.01 0.03 -0.05 -0.04 1.41 1.36 1a5eA4 GLU 149 H 0.01 -0.00 0.11 -0.55 8.60 8.17 1a5eA4 GLU 149 HA 0.01 0.03 0.31 -0.75 4.29 3.89 1a5eA4 GLU 149 HB2 0.01 -0.04 0.16 -0.04 2.09 2.18 1a5eA4 GLU 149 HB3 0.01 -0.01 0.10 -0.04 1.99 2.05 1a5eA4 GLU 149 HG2 0.01 0.01 0.08 -0.04 2.34 2.40 1a5eA4 GLU 149 HG3 0.01 0.05 0.08 -0.04 2.34 2.44 1a5eA4 GLY 150 H 0.02 0.13 0.11 -0.55 8.43 8.14 1a5eA4 GLY 150 HA2 0.04 0.05 0.33 -0.51 4.01 3.92 1a5eA4 GLY 150 HA3 0.02 0.10 0.34 -0.51 4.01 3.97 1a5eA4 PRO 151 HA 0.05 0.02 0.47 -0.51 4.44 4.47 1a5eA4 PRO 151 HB2 0.05 -0.00 0.00 -0.04 2.28 2.29 1a5eA4 PRO 151 HB3 0.12 0.02 0.09 -0.04 2.02 2.21 1a5eA4 PRO 151 HG2 0.01 0.03 0.12 -0.04 2.03 2.16 1a5eA4 PRO 151 HG3 0.04 0.05 0.08 -0.04 2.03 2.16 1a5eA4 PRO 151 HD2 0.03 0.13 0.22 -0.04 3.68 4.01 1a5eA4 PRO 151 HD3 0.09 0.15 0.13 -0.04 3.65 3.98 1a5eA4 SER 152 H 0.02 0.08 0.04 -0.55 8.46 8.05 1a5eA4 SER 152 HA 0.01 0.02 0.43 -0.75 4.49 4.21 1a5eA4 SER 152 HB2 0.01 0.15 0.03 -0.04 3.95 4.10 1a5eA4 SER 152 HB3 0.01 0.01 -0.28 -0.04 3.93 3.63 1a5eA4 ASP 153 H 0.01 0.06 0.10 -0.55 8.40 8.03 1a5eA4 ASP 153 HA 0.01 -0.01 0.37 -0.75 4.63 4.25 1a5eA4 ASP 153 HB2 0.01 -0.02 0.16 -0.04 2.71 2.82 1a5eA4 ASP 153 HB3 0.01 0.04 -0.04 -0.04 2.70 2.67 1a5eA4 ILE 154 H 0.01 0.06 0.06 -0.55 8.25 7.83 1a5eA4 ILE 154 HA 0.00 0.24 0.86 -0.75 4.18 4.54 1a5eA4 ILE 154 HB 0.00 -0.07 0.20 -0.04 1.89 1.98 1a5eA4 ILE 154 HG12 0.00 -0.02 -0.06 -0.04 1.49 1.38 1a5eA4 ILE 154 HG13 0.01 0.27 -0.65 -0.04 1.21 0.79 1a5eA4 ILE 154 HG23 0.00 -0.01 -0.04 -0.04 0.93 0.85 1a5eA4 ILE 154 HD13 0.01 -0.03 0.01 -0.04 0.88 0.82 1a5eA4 PRO 155 HA 0.00 0.04 0.49 -0.51 4.44 4.46 1a5eA4 PRO 155 HB2 0.00 0.03 -0.01 -0.04 2.28 2.26 1a5eA4 PRO 155 HB3 0.00 -0.00 0.05 -0.04 2.02 2.03 1a5eA4 PRO 155 HG2 0.00 0.04 0.09 -0.04 2.03 2.12 1a5eA4 PRO 155 HG3 0.00 0.02 0.00 -0.04 2.03 2.01 1a5eA4 PRO 155 HD2 0.00 0.18 0.05 -0.04 3.68 3.87 1a5eA4 PRO 155 HD3 0.00 0.03 -0.46 -0.04 3.65 3.18 1a5eA4 ASP 156 H 0.00 0.17 0.13 -0.55 8.40 8.16 1a5eA4 ASP 156 HA 0.00 0.24 0.62 -0.75 4.63 4.74 1a5eA4 ASP 156 HB2 0.00 0.07 -0.05 -0.04 2.71 2.69 1a5eA4 ASP 156 HB3 0.00 -0.01 0.11 -0.04 2.70 2.76