============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. HIS 1 0.900 115.227 15.949 -6.476 -99.200 -91.000 PHE 4 1.000 116.100 24.077 -2.569 -99.200 -91.000 TYR 6 0.840 113.975 30.487 -7.530 -99.200 -91.000 PHE 7 1.000 114.048 27.035 0.397 -99.200 -91.000 TRP 13 1.040 93.892 40.279 -0.467 -99.200 -91.000 TRP6 13 1.020 95.125 41.632 1.033 -99.200 -91.000 PHE 35 1.000 99.516 39.501 0.316 -99.200 -91.000 TRP 41 1.040 105.234 26.640 -3.834 -99.200 -91.000 TRP6 41 1.020 104.206 28.208 -5.283 -99.200 -91.000 TYR 44 0.840 114.969 22.074 -10.439 -99.200 -91.000 TRP 49 1.040 107.460 23.040 -9.675 -99.200 -91.000 TRP6 49 1.020 106.455 24.423 -11.309 -99.200 -91.000 TYR 58 0.840 100.828 16.380 7.004 -99.200 -91.000 TYR 73 0.840 99.451 33.731 11.821 -99.200 -91.000 TRP 74 1.040 100.464 26.585 4.533 -99.200 -91.000 TRP6 74 1.020 102.788 26.161 4.551 -99.200 -91.000 TYR 77 0.840 92.267 31.447 2.447 -99.200 -91.000 PHE 88 1.000 91.117 12.773 -4.706 -99.200 -91.000 TYR 95 0.840 98.694 20.608 -3.329 -99.200 -91.000 TRP 97 1.040 105.998 16.243 3.663 -99.200 -91.000 TRP6 97 1.020 108.136 17.140 4.134 -99.200 -91.000 HIS 100 0.900 105.463 22.872 -4.505 -99.200 -91.000 TYR 112 0.840 109.377 22.132 14.304 -99.200 -91.000 TYR 114 0.840 107.877 22.918 3.352 -99.200 -91.000 PHE 115 1.000 104.349 21.822 6.660 -99.200 -91.000 TYR 122 0.840 102.556 34.789 7.246 -99.200 -91.000 PHE 123 1.000 104.497 33.982 12.319 -99.200 -91.000 TYR 125 0.840 112.140 39.091 4.964 -99.200 -91.000 TYR 136 0.840 99.782 50.716 -2.444 -99.200 -91.000 TYR 144 0.840 94.481 49.993 -2.962 -99.200 -91.000 PHE 177 1.000 112.681 34.805 1.528 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jy5A1 HIS 2 HA 0.02 -0.10 0.16 -0.75 4.63 3.95 1jy5A1 HIS 2 HB2 0.11 -0.04 0.04 -0.04 3.26 3.34 1jy5A1 HIS 2 HB3 0.03 -0.04 0.05 -0.04 3.20 3.20 1jy5A1 HIS 2 HD2 0.18 0.26 -0.13 -0.04 6.97 7.23 1jy5A1 HIS 2 HE1 0.01 -0.02 -0.01 -0.04 7.75 7.68 1jy5A1 LYS 3 H 0.11 0.01 0.06 -0.55 8.42 8.05 1jy5A1 LYS 3 HA -0.03 0.02 0.49 -0.75 4.32 4.04 1jy5A1 LYS 3 HB2 -0.08 -0.05 0.09 -0.04 1.87 1.79 1jy5A1 LYS 3 HB3 -0.14 -0.05 0.06 -0.04 1.79 1.62 1jy5A1 LYS 3 HG2 0.06 0.44 -0.19 -0.04 1.46 1.73 1jy5A1 LYS 3 HG3 -0.04 -0.07 0.05 -0.04 1.46 1.36 1jy5A1 LYS 3 HD2 -0.16 -0.05 -0.00 -0.04 1.69 1.43 1jy5A1 LYS 3 HD3 -0.50 -0.07 -0.04 -0.04 1.68 1.03 1jy5A1 LYS 3 HE2 0.07 0.22 -0.04 -0.04 2.99 3.20 1jy5A1 LYS 3 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.91 1jy5A1 GLU 4 H -0.01 0.02 0.18 -0.55 8.60 8.24 1jy5A1 GLU 4 HA 0.08 0.12 0.44 -0.75 4.29 4.18 1jy5A1 GLU 4 HB2 -0.05 -0.04 0.17 -0.04 2.09 2.13 1jy5A1 GLU 4 HB3 -0.07 -0.03 0.08 -0.04 1.99 1.92 1jy5A1 GLU 4 HG2 -0.29 0.09 0.05 -0.04 2.34 2.15 1jy5A1 GLU 4 HG3 -0.01 0.07 0.12 -0.04 2.34 2.48 1jy5A1 PHE 5 H 0.40 0.17 0.16 -0.55 8.34 8.51 1jy5A1 PHE 5 HA 0.06 -0.00 0.32 -0.75 4.62 4.25 1jy5A1 PHE 5 HB2 -0.26 0.01 0.01 -0.04 3.15 2.87 1jy5A1 PHE 5 HB3 -0.17 0.11 0.06 -0.04 3.06 3.02 1jy5A1 PHE 5 HD2 -0.22 0.09 -0.06 -0.04 7.28 7.04 1jy5A1 PHE 5 HE2 -0.72 -0.02 -0.25 -0.04 7.38 6.35 1jy5A1 PHE 5 HZ -0.42 -0.04 -0.06 -0.04 7.32 6.76 1jy5A1 ASP 6 H 0.17 0.57 0.43 -0.55 8.40 9.03 1jy5A1 ASP 6 HA -0.04 0.15 0.79 -0.75 4.63 4.79 1jy5A1 ASP 6 HB2 0.30 -0.01 0.22 -0.04 2.71 3.18 1jy5A1 ASP 6 HB3 0.23 -0.01 0.06 -0.04 2.70 2.94 1jy5A1 TYR 7 H -0.10 0.43 0.26 -0.55 8.29 8.33 1jy5A1 TYR 7 HA 0.09 0.09 0.69 -0.75 4.56 4.69 1jy5A1 TYR 7 HB2 0.13 0.16 0.04 -0.04 3.06 3.35 1jy5A1 TYR 7 HB3 0.08 -0.02 -0.25 -0.04 2.98 2.75 1jy5A1 TYR 7 HD2 0.12 0.05 -0.33 -0.04 7.15 6.95 1jy5A1 TYR 7 HE2 0.12 -0.00 -0.39 -0.04 6.85 6.53 1jy5A1 PHE 8 H 0.51 0.88 0.31 -0.55 8.34 9.48 1jy5A1 PHE 8 HA 0.04 0.26 0.84 -0.75 4.62 5.00 1jy5A1 PHE 8 HB2 0.28 0.06 0.06 -0.04 3.15 3.50 1jy5A1 PHE 8 HB3 0.12 -0.02 -0.18 -0.04 3.06 2.94 1jy5A1 PHE 8 HD2 0.07 0.06 -0.29 -0.04 7.28 7.09 1jy5A1 PHE 8 HE2 0.03 0.02 -0.12 -0.04 7.38 7.26 1jy5A1 PHE 8 HZ 0.15 0.01 -0.07 -0.04 7.32 7.36 1jy5A1 THR 9 H 0.18 0.57 0.25 -0.55 8.28 8.73 1jy5A1 THR 9 HA 0.18 0.22 0.94 -0.75 4.39 4.98 1jy5A1 THR 9 HB 0.17 -0.01 0.10 -0.04 4.32 4.55 1jy5A1 THR 9 HG23 -0.14 -0.03 -0.31 -0.04 1.22 0.71 1jy5A1 LEU 10 H 0.02 0.94 0.28 -0.55 8.37 9.06 1jy5A1 LEU 10 HA -0.34 0.16 1.02 -0.75 4.35 4.43 1jy5A1 LEU 10 HB2 -0.01 -0.03 0.03 -0.04 1.64 1.59 1jy5A1 LEU 10 HB3 0.10 0.02 0.21 -0.04 1.64 1.93 1jy5A1 LEU 10 HG -0.17 -0.02 -0.25 -0.04 1.64 1.15 1jy5A1 LEU 10 HD13 -0.34 0.04 0.01 -0.04 0.93 0.60 1jy5A1 LEU 10 HD23 -0.01 -0.01 -0.13 -0.04 0.89 0.70 1jy5A1 ALA 11 H -0.80 0.59 0.28 -0.55 8.40 7.93 1jy5A1 ALA 11 HA -0.39 0.24 0.98 -0.75 4.34 4.42 1jy5A1 ALA 11 HB3 -1.07 -0.02 -0.00 -0.04 1.41 0.27 1jy5A1 LEU 12 H -0.18 0.64 0.42 -0.55 8.37 8.70 1jy5A1 LEU 12 HA -0.10 0.16 1.09 -0.75 4.35 4.75 1jy5A1 LEU 12 HB2 -0.27 -0.08 0.12 -0.04 1.64 1.37 1jy5A1 LEU 12 HB3 0.10 0.01 0.01 -0.04 1.64 1.72 1jy5A1 LEU 12 HG -0.19 0.05 -0.27 -0.04 1.64 1.18 1jy5A1 LEU 12 HD13 -0.23 -0.01 -0.04 -0.04 0.93 0.62 1jy5A1 LEU 12 HD23 -0.01 0.03 -0.19 -0.04 0.89 0.68 1jy5A1 THR 13 H 0.12 0.82 0.35 -0.55 8.28 9.03 1jy5A1 THR 13 HA 0.19 0.33 1.09 -0.75 4.39 5.25 1jy5A1 THR 13 HB 0.12 0.01 -0.02 -0.04 4.32 4.39 1jy5A1 THR 13 HG23 -0.04 0.01 -0.19 -0.04 1.22 0.96 1jy5A1 TRP 14 H 0.25 0.67 0.20 -0.55 7.97 8.54 1jy5A1 TRP 14 HA -0.49 0.08 0.52 -0.75 4.62 3.98 1jy5A1 TRP 14 HB2 -0.38 -0.03 -0.10 -0.04 3.23 2.67 1jy5A1 TRP 14 HB3 -0.16 0.15 0.25 -0.04 3.23 3.43 1jy5A1 TRP 14 HD1 -0.13 -0.17 -0.04 -0.04 7.22 6.84 1jy5A1 TRP 14 HE1 -0.09 0.52 -0.31 -0.04 10.20 10.28 1jy5A1 TRP 14 HE3 -2.31 -0.01 -0.19 -0.04 7.59 5.03 1jy5A1 TRP 14 HZ2 -0.07 0.10 -0.12 -0.04 7.44 7.32 1jy5A1 TRP 14 HZ3 -0.34 -0.04 -0.04 -0.04 7.13 6.67 1jy5A1 TRP 14 HH2 -0.08 0.08 -0.08 -0.04 7.19 7.06 1jy5A1 SER 15 H -0.62 0.73 0.32 -0.55 8.46 8.34 1jy5A1 SER 15 HA -0.80 0.04 0.25 -0.75 4.49 3.22 1jy5A1 SER 15 HB2 -0.11 0.02 0.00 -0.04 3.95 3.82 1jy5A1 SER 15 HB3 -0.16 0.16 0.14 -0.04 3.93 4.03 1jy5A1 GLY 16 H -1.08 0.09 -0.25 -0.55 8.43 6.65 1jy5A1 GLY 16 HA2 -0.13 0.01 0.06 -0.51 4.01 3.43 1jy5A1 GLY 16 HA3 -0.04 0.47 0.04 -0.51 4.01 3.96 1jy5A1 THR 17 H 0.22 0.31 -0.29 -0.55 8.28 7.97 1jy5A1 THR 17 HA 0.10 0.07 0.43 -0.75 4.39 4.23 1jy5A1 THR 17 HB 0.16 0.12 0.11 -0.04 4.32 4.67 1jy5A1 THR 17 HG23 0.06 -0.03 -0.09 -0.04 1.22 1.11 1jy5A1 GLU 18 H -0.18 0.31 -0.37 -0.55 8.60 7.80 1jy5A1 GLU 18 HA -0.06 0.07 0.58 -0.75 4.29 4.13 1jy5A1 GLU 18 HB2 -0.51 0.05 0.01 -0.04 2.09 1.61 1jy5A1 GLU 18 HB3 -0.66 0.03 -0.04 -0.04 1.99 1.28 1jy5A1 GLU 18 HG2 -0.16 -0.04 -0.03 -0.04 2.34 2.07 1jy5A1 GLU 18 HG3 0.01 0.02 0.09 -0.04 2.34 2.43 1jy5A1 CYS 19 H -0.08 0.26 -0.50 -0.55 8.50 7.63 1jy5A1 CYS 19 HA 0.01 0.20 0.91 -0.75 4.58 4.95 1jy5A1 CYS 19 HB2 -0.03 0.01 0.13 -0.04 2.97 3.04 1jy5A1 CYS 19 HB3 0.02 -0.07 0.21 -0.04 2.97 3.09 1jy5A1 LEU 20 H 0.01 0.17 -0.45 -0.55 8.37 7.55 1jy5A1 LEU 20 HA 0.02 0.22 0.65 -0.75 4.35 4.48 1jy5A1 LEU 20 HB2 0.02 0.08 0.04 -0.04 1.64 1.74 1jy5A1 LEU 20 HB3 0.02 -0.05 0.05 -0.04 1.64 1.62 1jy5A1 LEU 20 HG 0.04 0.30 -0.04 -0.04 1.64 1.89 1jy5A1 LEU 20 HD13 0.05 -0.02 0.01 -0.04 0.93 0.92 1jy5A1 LEU 20 HD23 0.04 -0.02 -0.05 -0.04 0.89 0.82 1jy5A1 SER 25 HA 0.00 -0.08 0.21 -0.75 4.49 3.86 1jy5A1 SER 25 HB2 0.00 0.01 0.05 -0.04 3.95 3.97 1jy5A1 SER 25 HB3 -0.00 -0.02 0.02 -0.04 3.93 3.89 1jy5A1 CYS 26 H -0.01 0.28 0.14 -0.55 8.50 8.37 1jy5A1 CYS 26 HA -0.01 0.13 0.48 -0.75 4.58 4.42 1jy5A1 CYS 26 HB2 -0.02 -0.04 0.14 -0.04 2.97 3.02 1jy5A1 CYS 26 HB3 -0.01 0.27 -0.03 -0.04 2.97 3.16 1jy5A1 PRO 27 HA -0.02 0.12 0.42 -0.51 4.44 4.44 1jy5A1 PRO 27 HB2 -0.02 0.00 0.04 -0.04 2.28 2.26 1jy5A1 PRO 27 HB3 -0.02 0.04 0.09 -0.04 2.02 2.09 1jy5A1 PRO 27 HG2 -0.02 0.04 0.09 -0.04 2.03 2.10 1jy5A1 PRO 27 HG3 -0.02 0.06 0.07 -0.04 2.03 2.10 1jy5A1 PRO 27 HD2 -0.02 0.10 0.22 -0.04 3.68 3.94 1jy5A1 PRO 27 HD3 -0.01 0.16 0.22 -0.04 3.65 3.97 1jy5A1 THR 28 H -0.03 0.04 -0.29 -0.55 8.28 7.46 1jy5A1 THR 28 HA -0.04 0.06 0.46 -0.75 4.39 4.11 1jy5A1 THR 28 HB -0.03 0.03 0.04 -0.04 4.32 4.33 1jy5A1 THR 28 HG23 -0.04 -0.01 0.02 -0.04 1.22 1.15 1jy5A1 ASN 29 H -0.03 0.13 -0.30 -0.55 8.53 7.79 1jy5A1 ASN 29 HA -0.06 0.08 0.41 -0.75 4.76 4.44 1jy5A1 ASN 29 HB2 -0.01 -0.03 -0.10 -0.04 2.88 2.71 1jy5A1 ASN 29 HB3 -0.01 0.00 0.10 -0.04 2.79 2.84 1jy5A1 ASN 29 HD21 0.05 0.17 -0.17 -0.04 7.03 7.03 1jy5A1 ASN 29 HD22 0.02 -0.03 -0.16 -0.04 7.74 7.54 1jy5A1 ALA 30 H -0.20 0.56 0.41 -0.55 8.40 8.63 1jy5A1 ALA 30 HA -0.08 0.13 0.59 -0.75 4.34 4.23 1jy5A1 ALA 30 HB3 -0.33 0.02 0.11 -0.04 1.41 1.17 1jy5A1 CYS 31 H 0.05 0.05 -0.30 -0.55 8.50 7.76 1jy5A1 CYS 31 HA 0.10 0.12 0.35 -0.75 4.58 4.40 1jy5A1 CYS 31 HB2 0.06 -0.03 -0.07 -0.04 2.97 2.88 1jy5A1 CYS 31 HB3 0.05 0.02 -0.00 -0.04 2.97 3.00 1jy5A1 SER 32 H 0.00 0.22 -0.47 -0.55 8.46 7.66 1jy5A1 SER 32 HA 0.01 0.14 0.54 -0.75 4.49 4.42 1jy5A1 SER 32 HB2 -0.00 -0.04 0.04 -0.04 3.95 3.91 1jy5A1 SER 32 HB3 -0.00 -0.03 -0.01 -0.04 3.93 3.85 1jy5A1 ARG 33 H -0.01 0.35 -0.34 -0.55 8.46 7.91 1jy5A1 ARG 33 HA -0.02 -0.00 0.51 -0.75 4.34 4.07 1jy5A1 ARG 33 HB2 -0.03 0.18 0.24 -0.04 1.90 2.25 1jy5A1 ARG 33 HB3 -0.03 -0.10 0.12 -0.04 1.80 1.74 1jy5A1 ARG 33 HG2 -0.03 -0.05 0.01 -0.04 1.67 1.56 1jy5A1 ARG 33 HG3 -0.03 -0.04 0.07 -0.04 1.67 1.62 1jy5A1 ARG 33 HD2 -0.07 0.06 0.12 -0.04 3.22 3.29 1jy5A1 ARG 33 HD3 -0.06 -0.05 0.04 -0.04 3.22 3.11 1jy5A1 SER 34 H -0.01 0.42 0.23 -0.55 8.46 8.55 1jy5A1 SER 34 HA -0.01 0.13 0.28 -0.75 4.49 4.13 1jy5A1 SER 34 HB2 -0.00 -0.00 0.02 -0.04 3.95 3.93 1jy5A1 SER 34 HB3 -0.00 0.06 0.08 -0.04 3.93 4.03 1jy5A1 GLU 35 H -0.01 0.00 -0.27 -0.55 8.60 7.78 1jy5A1 GLU 35 HA -0.01 0.05 0.35 -0.75 4.29 3.92 1jy5A1 GLU 35 HB2 -0.01 -0.00 -0.00 -0.04 2.09 2.03 1jy5A1 GLU 35 HB3 -0.01 -0.03 0.05 -0.04 1.99 1.96 1jy5A1 GLU 35 HG2 -0.02 -0.09 -0.03 -0.04 2.34 2.16 1jy5A1 GLU 35 HG3 -0.02 0.08 -0.13 -0.04 2.34 2.23 1jy5A1 VAL 36 H -0.02 0.26 -0.39 -0.55 8.24 7.53 1jy5A1 VAL 36 HA -0.02 -0.02 0.55 -0.75 4.13 3.89 1jy5A1 VAL 36 HB -0.03 0.16 0.10 -0.04 2.12 2.31 1jy5A1 VAL 36 HG13 -0.04 0.06 -0.08 -0.04 0.97 0.87 1jy5A1 VAL 36 HG23 -0.05 -0.04 0.01 -0.04 0.95 0.83 1jy5A1 GLU 37 H -0.01 0.04 0.16 -0.55 8.60 8.25 1jy5A1 GLU 37 HA -0.03 0.08 0.47 -0.75 4.29 4.06 1jy5A1 GLU 37 HB2 0.00 0.01 0.12 -0.04 2.09 2.18 1jy5A1 GLU 37 HB3 0.00 -0.04 0.07 -0.04 1.99 1.99 1jy5A1 GLU 37 HG2 -0.04 0.28 -0.04 -0.04 2.34 2.50 1jy5A1 GLU 37 HG3 -0.00 -0.06 0.12 -0.04 2.34 2.35 1jy5A1 THR 38 H -0.08 0.07 0.19 -0.55 8.28 7.91 1jy5A1 THR 38 HA -0.30 0.08 0.49 -0.75 4.39 3.90 1jy5A1 THR 38 HB -0.12 0.02 0.17 -0.04 4.32 4.35 1jy5A1 THR 38 HG23 -0.63 0.06 0.05 -0.04 1.22 0.65 1jy5A1 GLY 39 H -0.75 0.18 0.29 -0.55 8.43 7.60 1jy5A1 GLY 39 HA2 -1.19 0.03 0.35 -0.51 4.01 2.69 1jy5A1 GLY 39 HA3 -0.28 0.14 0.44 -0.51 4.01 3.79 1jy5A1 PHE 40 H 0.14 0.05 0.17 -0.55 8.34 8.16 1jy5A1 PHE 40 HA 0.04 0.32 0.77 -0.75 4.62 5.00 1jy5A1 PHE 40 HB2 0.15 -0.13 0.14 -0.04 3.15 3.27 1jy5A1 PHE 40 HB3 0.15 0.08 -0.05 -0.04 3.06 3.20 1jy5A1 PHE 40 HD2 0.22 -0.04 -0.35 -0.04 7.28 7.07 1jy5A1 PHE 40 HE2 0.14 0.03 -0.25 -0.04 7.38 7.26 1jy5A1 PHE 40 HZ -0.03 0.00 -0.18 -0.04 7.32 7.07 1jy5A1 THR 41 H 0.19 0.55 0.44 -0.55 8.28 8.92 1jy5A1 THR 41 HA 0.09 0.20 0.92 -0.75 4.39 4.85 1jy5A1 THR 41 HB 0.02 0.13 -0.00 -0.04 4.32 4.43 1jy5A1 THR 41 HG23 0.12 -0.00 -0.10 -0.04 1.22 1.19 1jy5A1 ILE 42 H -0.42 0.89 0.42 -0.55 8.25 8.59 1jy5A1 ILE 42 HA -0.43 0.05 0.66 -0.75 4.18 3.70 1jy5A1 ILE 42 HB -1.22 -0.01 0.15 -0.04 1.89 0.77 1jy5A1 ILE 42 HG12 -0.64 0.00 -0.03 -0.04 1.49 0.78 1jy5A1 ILE 42 HG13 -1.11 0.09 0.08 -0.04 1.21 0.23 1jy5A1 ILE 42 HG23 -1.73 -0.01 -0.27 -0.04 0.93 -1.12 1jy5A1 ILE 42 HD13 -0.55 -0.03 -0.17 -0.04 0.88 0.09 1jy5A1 LYS 43 H -0.38 0.56 0.43 -0.55 8.42 8.47 1jy5A1 LYS 43 HA 0.02 0.12 0.68 -0.75 4.32 4.38 1jy5A1 LYS 43 HB2 -0.01 -0.03 -0.16 -0.04 1.87 1.64 1jy5A1 LYS 43 HB3 -0.24 0.03 -0.11 -0.04 1.79 1.42 1jy5A1 LYS 43 HG2 0.22 -0.03 -0.14 -0.04 1.46 1.47 1jy5A1 LYS 43 HG3 0.33 -0.01 -0.28 -0.04 1.46 1.46 1jy5A1 LYS 43 HD2 0.24 0.04 0.05 -0.04 1.69 1.97 1jy5A1 LYS 43 HD3 0.18 0.00 -0.05 -0.04 1.68 1.76 1jy5A1 LYS 43 HE2 0.29 -0.00 -0.09 -0.04 2.99 3.16 1jy5A1 LYS 43 HE3 0.42 -0.02 -0.09 -0.04 2.99 3.26 1jy5A1 GLY 44 H -0.57 0.45 0.32 -0.55 8.43 8.09 1jy5A1 GLY 44 HA2 -0.18 0.05 0.30 -0.51 4.01 3.67 1jy5A1 GLY 44 HA3 0.11 0.07 0.34 -0.51 4.01 4.01 1jy5A1 LEU 45 H 0.16 0.23 0.09 -0.55 8.37 8.29 1jy5A1 LEU 45 HA -0.35 0.24 0.93 -0.75 4.35 4.41 1jy5A1 LEU 45 HB2 -0.38 -0.02 0.01 -0.04 1.64 1.21 1jy5A1 LEU 45 HB3 -0.19 -0.05 0.13 -0.04 1.64 1.49 1jy5A1 LEU 45 HG -0.09 0.02 -0.29 -0.04 1.64 1.24 1jy5A1 LEU 45 HD13 -0.36 0.03 -0.16 -0.04 0.93 0.40 1jy5A1 LEU 45 HD23 -0.63 -0.01 -0.10 -0.04 0.89 0.11 1jy5A1 TRP 46 H -0.17 0.78 0.23 -0.55 7.97 8.27 1jy5A1 TRP 46 HA -0.20 0.30 1.15 -0.75 4.62 5.12 1jy5A1 TRP 46 HB2 -0.31 -0.07 0.06 -0.04 3.23 2.87 1jy5A1 TRP 46 HB3 -0.61 0.14 -0.08 -0.04 3.23 2.64 1jy5A1 TRP 46 HD1 -0.53 0.10 -0.41 -0.04 7.22 6.34 1jy5A1 TRP 46 HE1 -0.06 0.01 -0.18 -0.04 10.20 9.93 1jy5A1 TRP 46 HE3 -0.31 0.01 -0.11 -0.04 7.59 7.14 1jy5A1 TRP 46 HZ2 -0.04 0.00 -0.16 -0.04 7.44 7.20 1jy5A1 TRP 46 HZ3 -0.18 0.01 -0.12 -0.04 7.13 6.79 1jy5A1 TRP 46 HH2 -0.09 -0.01 -0.12 -0.04 7.19 6.93 1jy5A1 PRO 47 HA -0.64 0.08 0.55 -0.51 4.44 3.93 1jy5A1 PRO 47 HB2 -0.36 0.02 0.09 -0.04 2.28 2.00 1jy5A1 PRO 47 HB3 -1.67 0.05 0.03 -0.04 2.02 0.39 1jy5A1 PRO 47 HG2 -0.26 0.07 -0.31 -0.04 2.03 1.48 1jy5A1 PRO 47 HG3 -0.26 -0.05 -0.11 -0.04 2.03 1.58 1jy5A1 PRO 47 HD2 0.04 0.10 0.26 -0.04 3.68 4.03 1jy5A1 PRO 47 HD3 0.16 0.23 0.14 -0.04 3.65 4.13 1jy5A1 ASP 48 H -0.28 0.76 0.45 -0.55 8.40 8.77 1jy5A1 ASP 48 HA -0.11 0.21 1.06 -0.75 4.63 5.04 1jy5A1 ASP 48 HB2 -1.04 0.00 -0.07 -0.04 2.71 1.56 1jy5A1 ASP 48 HB3 -0.17 0.06 0.03 -0.04 2.70 2.58 1jy5A1 TYR 49 H 0.14 0.66 0.37 -0.55 8.29 8.91 1jy5A1 TYR 49 HA 0.10 0.04 0.93 -0.75 4.56 4.87 1jy5A1 TYR 49 HB2 0.11 0.18 -0.07 -0.04 3.06 3.25 1jy5A1 TYR 49 HB3 0.09 -0.14 0.01 -0.04 2.98 2.89 1jy5A1 TYR 49 HD2 0.04 -0.07 -0.22 -0.04 7.15 6.86 1jy5A1 TYR 49 HE2 0.05 0.16 -0.47 -0.04 6.85 6.55 1jy5A1 ASP 50 H 0.30 0.18 0.17 -0.55 8.40 8.50 1jy5A1 ASP 50 HA 0.41 0.13 0.36 -0.75 4.63 4.78 1jy5A1 ASP 50 HB2 0.13 -0.02 0.10 -0.04 2.71 2.88 1jy5A1 ASP 50 HB3 0.11 0.04 0.04 -0.04 2.70 2.85 1jy5A1 ASP 51 H 0.18 0.02 -0.28 -0.55 8.40 7.77 1jy5A1 ASP 51 HA 0.09 0.17 0.51 -0.75 4.63 4.65 1jy5A1 ASP 51 HB2 0.04 0.05 0.13 -0.04 2.71 2.89 1jy5A1 ASP 51 HB3 0.04 -0.01 0.05 -0.04 2.70 2.74 1jy5A1 GLY 52 H 0.27 0.42 -0.49 -0.55 8.43 8.08 1jy5A1 GLY 52 HA2 0.27 0.04 0.28 -0.51 4.01 4.10 1jy5A1 GLY 52 HA3 0.18 0.13 0.64 -0.51 4.01 4.45 1jy5A1 THR 53 H 0.22 -0.08 -0.27 -0.55 8.28 7.60 1jy5A1 THR 53 HA -0.17 0.23 0.80 -0.75 4.39 4.49 1jy5A1 THR 53 HB -0.25 0.01 0.13 -0.04 4.32 4.17 1jy5A1 THR 53 HG23 -0.06 0.02 -0.13 -0.04 1.22 1.01 1jy5A1 TRP 54 H -0.60 0.28 0.16 -0.55 7.97 7.27 1jy5A1 TRP 54 HA -0.50 -0.01 0.57 -0.75 4.62 3.92 1jy5A1 TRP 54 HB2 -0.21 0.39 0.21 -0.04 3.23 3.59 1jy5A1 TRP 54 HB3 -0.12 -0.03 -0.12 -0.04 3.23 2.92 1jy5A1 TRP 54 HD1 -0.15 0.42 -0.28 -0.04 7.22 7.18 1jy5A1 TRP 54 HE1 -0.20 -0.06 -0.08 -0.04 10.20 9.82 1jy5A1 TRP 54 HE3 0.00 0.05 -0.45 -0.04 7.59 7.15 1jy5A1 TRP 54 HZ2 -0.12 -0.04 -0.04 -0.04 7.44 7.20 1jy5A1 TRP 54 HZ3 -0.00 0.15 0.03 -0.04 7.13 7.26 1jy5A1 TRP 54 HH2 -0.06 -0.02 -0.02 -0.04 7.19 7.05 1jy5A1 PRO 55 HA -0.10 0.02 0.59 -0.51 4.44 4.44 1jy5A1 PRO 55 HB2 -0.32 0.03 0.02 -0.04 2.28 1.97 1jy5A1 PRO 55 HB3 0.00 0.05 0.06 -0.04 2.02 2.09 1jy5A1 PRO 55 HG2 -0.14 0.08 0.10 -0.04 2.03 2.03 1jy5A1 PRO 55 HG3 -0.13 0.04 0.03 -0.04 2.03 1.93 1jy5A1 PRO 55 HD2 -0.28 0.32 0.16 -0.04 3.68 3.84 1jy5A1 PRO 55 HD3 -1.55 0.02 -0.00 -0.04 3.65 2.08 1jy5A1 SER 56 H -0.19 0.21 0.19 -0.55 8.46 8.12 1jy5A1 SER 56 HA -0.18 0.37 0.86 -0.75 4.49 4.79 1jy5A1 SER 56 HB2 -0.17 -0.06 0.12 -0.04 3.95 3.80 1jy5A1 SER 56 HB3 0.03 0.07 -0.21 -0.04 3.93 3.77 1jy5A1 CYS 57 H -0.31 0.51 0.34 -0.55 8.50 8.50 1jy5A1 CYS 57 HA -0.26 0.32 0.41 -0.75 4.58 4.29 1jy5A1 CYS 57 HB2 -0.16 0.13 -0.05 -0.04 2.97 2.85 1jy5A1 CYS 57 HB3 -0.15 -0.00 0.20 -0.04 2.97 2.98 1jy5A1 CYS 58 H -0.28 0.03 -0.20 -0.55 8.50 7.49 1jy5A1 CYS 58 HA -0.17 0.11 0.47 -0.75 4.58 4.23 1jy5A1 CYS 58 HB2 -0.21 -0.03 -0.47 -0.04 2.97 2.21 1jy5A1 CYS 58 HB3 -0.07 0.00 0.00 -0.04 2.97 2.86 1jy5A1 GLU 59 H -0.01 0.08 0.11 -0.55 8.60 8.24 1jy5A1 GLU 59 HA -0.01 0.06 0.46 -0.75 4.29 4.04 1jy5A1 GLU 59 HB2 0.05 0.02 0.07 -0.04 2.09 2.19 1jy5A1 GLU 59 HB3 0.03 -0.06 0.05 -0.04 1.99 1.97 1jy5A1 GLU 59 HG2 0.03 0.02 0.09 -0.04 2.34 2.43 1jy5A1 GLU 59 HG3 0.03 -0.01 0.04 -0.04 2.34 2.37 1jy5A1 GLY 60 H 0.05 0.16 0.16 -0.55 8.43 8.25 1jy5A1 GLY 60 HA2 0.13 -0.04 0.31 -0.51 4.01 3.91 1jy5A1 GLY 60 HA3 0.10 0.20 0.58 -0.51 4.01 4.38 1jy5A1 ALA 61 H 0.28 0.08 0.13 -0.55 8.40 8.34 1jy5A1 ALA 61 HA 0.14 0.03 0.45 -0.75 4.34 4.20 1jy5A1 ALA 61 HB3 0.11 -0.01 0.11 -0.04 1.41 1.58 1jy5A1 LYS 62 H 0.13 0.05 0.16 -0.55 8.42 8.20 1jy5A1 LYS 62 HA 0.31 0.15 0.44 -0.75 4.32 4.47 1jy5A1 LYS 62 HB2 0.14 -0.00 0.10 -0.04 1.87 2.08 1jy5A1 LYS 62 HB3 0.11 0.06 0.13 -0.04 1.79 2.05 1jy5A1 LYS 62 HG2 0.06 -0.11 0.08 -0.04 1.46 1.46 1jy5A1 LYS 62 HG3 0.05 0.08 -0.19 -0.04 1.46 1.35 1jy5A1 LYS 62 HD2 0.06 0.02 0.02 -0.04 1.69 1.75 1jy5A1 LYS 62 HD3 0.05 0.03 0.04 -0.04 1.68 1.76 1jy5A1 LYS 62 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.94 1jy5A1 LYS 62 HE3 0.02 0.02 0.01 -0.04 2.99 3.01 1jy5A1 TYR 63 H 0.42 0.14 0.12 -0.55 8.29 8.42 1jy5A1 TYR 63 HA -0.28 0.01 0.32 -0.75 4.56 3.86 1jy5A1 TYR 63 HB2 0.29 0.09 0.15 -0.04 3.06 3.55 1jy5A1 TYR 63 HB3 0.10 0.01 0.14 -0.04 2.98 3.19 1jy5A1 TYR 63 HD2 -0.05 0.06 -0.09 -0.04 7.15 7.04 1jy5A1 TYR 63 HE2 -0.24 0.06 -0.15 -0.04 6.85 6.48 1jy5A1 ASP 64 H -0.66 0.14 0.06 -0.55 8.40 7.39 1jy5A1 ASP 64 HA -0.34 0.20 0.88 -0.75 4.63 4.62 1jy5A1 ASP 64 HB2 -0.16 0.22 -0.10 -0.04 2.71 2.63 1jy5A1 ASP 64 HB3 -0.26 -0.04 0.18 -0.04 2.70 2.54 1jy5A1 GLN 65 H -0.54 0.28 0.01 -0.55 8.47 7.68 1jy5A1 GLN 65 HA -0.49 0.05 0.27 -0.75 4.36 3.43 1jy5A1 GLN 65 HB2 -0.13 0.06 0.01 -0.04 2.15 2.05 1jy5A1 GLN 65 HB3 -0.15 0.02 0.05 -0.04 2.02 1.91 1jy5A1 GLN 65 HG2 -0.06 0.08 -0.01 -0.04 2.40 2.37 1jy5A1 GLN 65 HG3 -0.15 -0.09 0.05 -0.04 2.39 2.15 1jy5A1 GLN 65 HE21 -0.06 0.04 -0.06 -0.04 6.97 6.85 1jy5A1 GLN 65 HE22 -0.07 0.02 -0.03 -0.04 7.69 7.57 1jy5A1 ASN 66 H -0.20 0.08 -0.44 -0.55 8.53 7.42 1jy5A1 ASN 66 HA -0.10 0.10 0.41 -0.75 4.76 4.41 1jy5A1 ASN 66 HB2 -0.11 -0.02 0.03 -0.04 2.88 2.74 1jy5A1 ASN 66 HB3 -0.08 0.06 -0.01 -0.04 2.79 2.72 1jy5A1 ASN 66 HD21 -0.06 0.06 0.00 -0.04 7.03 6.99 1jy5A1 ASN 66 HD22 -0.09 -0.03 0.01 -0.04 7.74 7.58 1jy5A1 GLU 67 H -0.19 0.39 -0.14 -0.55 8.60 8.11 1jy5A1 GLU 67 HA -0.08 0.08 0.40 -0.75 4.29 3.94 1jy5A1 GLU 67 HB2 -0.21 0.10 0.07 -0.04 2.09 2.01 1jy5A1 GLU 67 HB3 -0.07 -0.13 0.06 -0.04 1.99 1.81 1jy5A1 GLU 67 HG2 -0.15 -0.06 0.10 -0.04 2.34 2.18 1jy5A1 GLU 67 HG3 -0.19 -0.00 0.10 -0.04 2.34 2.20 1jy5A1 ILE 68 H -0.15 0.29 -0.43 -0.55 8.25 7.41 1jy5A1 ILE 68 HA 0.16 0.22 0.94 -0.75 4.18 4.75 1jy5A1 ILE 68 HB -0.16 -0.02 0.09 -0.04 1.89 1.75 1jy5A1 ILE 68 HG12 -0.30 -0.02 -0.08 -0.04 1.49 1.04 1jy5A1 ILE 68 HG13 -0.21 0.09 -0.17 -0.04 1.21 0.88 1jy5A1 ILE 68 HG23 -0.08 -0.01 -0.26 -0.04 0.93 0.55 1jy5A1 ILE 68 HD13 -0.53 -0.01 -0.12 -0.04 0.88 0.18 1jy5A1 SER 69 H -0.05 0.43 -0.23 -0.55 8.46 8.07 1jy5A1 SER 69 HA -0.05 0.05 0.36 -0.75 4.49 4.09 1jy5A1 SER 69 HB2 -0.03 -0.01 0.07 -0.04 3.95 3.93 1jy5A1 SER 69 HB3 -0.06 0.04 0.18 -0.04 3.93 4.06 1jy5A1 ILE 70 H 0.04 0.17 -0.22 -0.55 8.25 7.69 1jy5A1 ILE 70 HA 0.03 0.13 0.47 -0.75 4.18 4.05 1jy5A1 ILE 70 HB 0.05 0.04 0.12 -0.04 1.89 2.06 1jy5A1 ILE 70 HG12 0.18 -0.04 -0.05 -0.04 1.49 1.53 1jy5A1 ILE 70 HG13 0.22 0.04 -0.34 -0.04 1.21 1.08 1jy5A1 ILE 70 HG23 -0.00 0.01 0.01 -0.04 0.93 0.91 1jy5A1 ILE 70 HD13 0.06 0.01 -0.03 -0.04 0.88 0.88 1jy5A1 LEU 71 H 0.05 0.47 -0.48 -0.55 8.37 7.86 1jy5A1 LEU 71 HA 0.08 0.16 0.77 -0.75 4.35 4.61 1jy5A1 LEU 71 HB2 -0.03 0.16 0.04 -0.04 1.64 1.77 1jy5A1 LEU 71 HB3 0.02 -0.05 0.08 -0.04 1.64 1.64 1jy5A1 LEU 71 HG 0.18 -0.06 -0.08 -0.04 1.64 1.63 1jy5A1 LEU 71 HD13 -0.29 0.01 -0.05 -0.04 0.93 0.55 1jy5A1 LEU 71 HD23 0.06 0.03 -0.09 -0.04 0.89 0.86 1jy5A1 SER 72 H -0.00 0.44 -0.20 -0.55 8.46 8.15 1jy5A1 SER 72 HA -0.05 0.01 0.31 -0.75 4.49 4.00 1jy5A1 SER 72 HB2 -0.03 -0.02 0.02 -0.04 3.95 3.88 1jy5A1 SER 72 HB3 -0.04 0.01 0.16 -0.04 3.93 4.02 1jy5A1 ASN 73 H 0.03 0.17 -0.22 -0.55 8.53 7.97 1jy5A1 ASN 73 HA 0.00 0.11 0.45 -0.75 4.76 4.57 1jy5A1 ASN 73 HB2 0.05 0.01 0.04 -0.04 2.88 2.94 1jy5A1 ASN 73 HB3 0.04 0.05 -0.03 -0.04 2.79 2.81 1jy5A1 ASN 73 HD21 0.01 0.01 0.00 -0.04 7.03 7.01 1jy5A1 ASN 73 HD22 0.03 0.03 0.01 -0.04 7.74 7.77 1jy5A1 ASP 74 H 0.11 0.14 -0.19 -0.55 8.40 7.91 1jy5A1 ASP 74 HA 0.32 0.11 0.52 -0.75 4.63 4.83 1jy5A1 ASP 74 HB2 0.19 0.05 0.14 -0.04 2.71 3.05 1jy5A1 ASP 74 HB3 0.37 0.02 -0.00 -0.04 2.70 3.04 1jy5A1 LEU 75 H 0.07 0.67 -0.05 -0.55 8.37 8.52 1jy5A1 LEU 75 HA 0.19 0.05 0.41 -0.75 4.35 4.25 1jy5A1 LEU 75 HB2 -0.07 0.04 -0.01 -0.04 1.64 1.56 1jy5A1 LEU 75 HB3 -0.13 -0.01 -0.03 -0.04 1.64 1.44 1jy5A1 LEU 75 HG 0.02 0.06 -0.03 -0.04 1.64 1.65 1jy5A1 LEU 75 HD13 -0.38 -0.03 -0.12 -0.04 0.93 0.36 1jy5A1 LEU 75 HD23 0.18 0.01 -0.05 -0.04 0.89 0.98 1jy5A1 SER 76 H 0.00 0.37 -0.35 -0.55 8.46 7.94 1jy5A1 SER 76 HA -0.04 0.03 0.40 -0.75 4.49 4.13 1jy5A1 SER 76 HB2 -0.04 -0.03 0.11 -0.04 3.95 3.96 1jy5A1 SER 76 HB3 -0.03 0.07 0.16 -0.04 3.93 4.08 1jy5A1 LYS 77 H -0.07 0.21 -0.33 -0.55 8.42 7.68 1jy5A1 LYS 77 HA -0.19 0.17 0.78 -0.75 4.32 4.33 1jy5A1 LYS 77 HB2 -0.21 -0.02 0.07 -0.04 1.87 1.67 1jy5A1 LYS 77 HB3 -0.53 0.00 0.15 -0.04 1.79 1.38 1jy5A1 LYS 77 HG2 -1.06 0.02 -0.16 -0.04 1.46 0.22 1jy5A1 LYS 77 HG3 -0.31 -0.01 0.06 -0.04 1.46 1.16 1jy5A1 LYS 77 HD2 -0.15 -0.03 -0.01 -0.04 1.69 1.45 1jy5A1 LYS 77 HD3 -0.31 -0.02 -0.02 -0.04 1.68 1.28 1jy5A1 LYS 77 HE2 0.03 -0.03 -0.02 -0.04 2.99 2.93 1jy5A1 LYS 77 HE3 -0.09 0.02 -0.03 -0.04 2.99 2.85 1jy5A1 TYR 78 H 0.00 0.66 0.11 -0.55 8.29 8.50 1jy5A1 TYR 78 HA -0.06 0.23 0.97 -0.75 4.56 4.96 1jy5A1 TYR 78 HB2 -0.16 0.04 0.08 -0.04 3.06 2.98 1jy5A1 TYR 78 HB3 -0.67 -0.05 0.15 -0.04 2.98 2.37 1jy5A1 TYR 78 HD2 0.26 0.05 0.07 -0.04 7.15 7.49 1jy5A1 TYR 78 HE2 0.24 -0.03 -0.02 -0.04 6.85 7.00 1jy5A1 TRP 79 H 0.15 0.28 -0.21 -0.55 7.97 7.63 1jy5A1 TRP 79 HA -0.07 0.19 0.86 -0.75 4.62 4.85 1jy5A1 TRP 79 HB2 -0.06 -0.10 -0.06 -0.04 3.23 2.96 1jy5A1 TRP 79 HB3 -0.02 0.00 0.23 -0.04 3.23 3.40 1jy5A1 TRP 79 HD1 0.03 0.12 -0.10 -0.04 7.22 7.23 1jy5A1 TRP 79 HE1 0.16 0.12 -0.11 -0.04 10.20 10.33 1jy5A1 TRP 79 HE3 0.04 0.00 -0.07 -0.04 7.59 7.51 1jy5A1 TRP 79 HZ2 0.23 0.01 -0.01 -0.04 7.44 7.63 1jy5A1 TRP 79 HZ3 -0.14 0.01 -0.02 -0.04 7.13 6.93 1jy5A1 TRP 79 HH2 -0.23 -0.03 -0.06 -0.04 7.19 6.83 1jy5A1 PRO 80 HA -0.04 0.04 0.63 -0.51 4.44 4.56 1jy5A1 PRO 80 HB2 -0.48 -0.05 -0.07 -0.04 2.28 1.65 1jy5A1 PRO 80 HB3 -0.19 0.07 0.19 -0.04 2.02 2.05 1jy5A1 PRO 80 HG2 -0.13 0.06 -0.03 -0.04 2.03 1.89 1jy5A1 PRO 80 HG3 -0.10 0.30 -0.24 -0.04 2.03 1.95 1jy5A1 PRO 80 HD2 -0.02 0.06 -0.15 -0.04 3.68 3.53 1jy5A1 PRO 80 HD3 0.00 -0.16 -0.75 -0.04 3.65 2.71 1jy5A1 SER 81 H -0.16 0.26 0.30 -0.55 8.46 8.31 1jy5A1 SER 81 HA -0.02 0.15 0.78 -0.75 4.49 4.65 1jy5A1 SER 81 HB2 -0.02 -0.15 0.12 -0.04 3.95 3.86 1jy5A1 SER 81 HB3 -0.07 0.15 0.15 -0.04 3.93 4.12 1jy5A1 TYR 82 H 0.11 0.18 0.07 -0.55 8.29 8.10 1jy5A1 TYR 82 HA 0.00 0.02 0.99 -0.75 4.56 4.82 1jy5A1 TYR 82 HB2 0.02 0.01 0.11 -0.04 3.06 3.16 1jy5A1 TYR 82 HB3 0.01 0.11 0.15 -0.04 2.98 3.20 1jy5A1 TYR 82 HD2 0.01 -0.03 -0.13 -0.04 7.15 6.96 1jy5A1 TYR 82 HE2 -0.03 0.06 -0.17 -0.04 6.85 6.67 1jy5A1 SER 83 H 0.02 0.28 -0.16 -0.55 8.46 8.05 1jy5A1 SER 83 HA 0.04 0.13 0.55 -0.75 4.49 4.47 1jy5A1 SER 83 HB2 0.06 0.10 -0.26 -0.04 3.95 3.81 1jy5A1 SER 83 HB3 0.03 -0.00 -0.12 -0.04 3.93 3.79 1jy5A1 CYS 84 H 0.01 0.17 0.13 -0.55 8.50 8.27 1jy5A1 CYS 84 HA -0.01 0.12 0.83 -0.75 4.58 4.76 1jy5A1 CYS 84 HB2 -0.00 0.06 0.04 -0.04 2.97 3.03 1jy5A1 CYS 84 HB3 -0.01 -0.01 -0.03 -0.04 2.97 2.87 1jy5A1 PRO 85 HA -0.03 0.02 0.52 -0.51 4.44 4.44 1jy5A1 PRO 85 HB2 0.01 0.11 -0.02 -0.04 2.28 2.34 1jy5A1 PRO 85 HB3 -0.00 0.01 0.09 -0.04 2.02 2.08 1jy5A1 PRO 85 HG2 0.02 0.04 0.02 -0.04 2.03 2.06 1jy5A1 PRO 85 HG3 0.02 0.06 0.06 -0.04 2.03 2.12 1jy5A1 PRO 85 HD2 0.01 -0.19 0.22 -0.04 3.68 3.68 1jy5A1 PRO 85 HD3 0.00 0.17 0.16 -0.04 3.65 3.95 1jy5A1 SER 86 H -0.06 0.05 0.18 -0.55 8.46 8.08 1jy5A1 SER 86 HA 0.02 0.04 0.38 -0.75 4.49 4.17 1jy5A1 SER 86 HB2 -0.05 0.01 0.14 -0.04 3.95 4.00 1jy5A1 SER 86 HB3 -0.15 -0.07 0.11 -0.04 3.93 3.78 1jy5A1 SER 87 H 0.07 0.08 0.15 -0.55 8.46 8.22 1jy5A1 SER 87 HA 0.09 0.20 0.69 -0.75 4.49 4.71 1jy5A1 SER 87 HB2 -0.25 0.02 0.09 -0.04 3.95 3.77 1jy5A1 SER 87 HB3 -0.13 0.07 0.02 -0.04 3.93 3.85 1jy5A1 SER 88 H 0.15 0.27 0.18 -0.55 8.46 8.52 1jy5A1 SER 88 HA 0.10 0.18 0.95 -0.75 4.49 4.97 1jy5A1 SER 88 HB2 -0.31 -0.01 -0.22 -0.04 3.95 3.38 1jy5A1 SER 88 HB3 -0.32 0.02 -0.29 -0.04 3.93 3.30 1jy5A1 ALA 89 H -0.02 0.76 0.26 -0.55 8.40 8.85 1jy5A1 ALA 89 HA -0.06 0.05 0.51 -0.75 4.34 4.09 1jy5A1 ALA 89 HB3 -0.30 0.04 -0.03 -0.04 1.41 1.07 1jy5A1 CYS 90 H -0.12 0.18 0.13 -0.55 8.50 8.14 1jy5A1 CYS 90 HA -0.11 0.08 0.33 -0.75 4.58 4.13 1jy5A1 CYS 90 HB2 -0.10 0.12 -0.03 -0.04 2.97 2.92 1jy5A1 CYS 90 HB3 -0.10 0.09 0.16 -0.04 2.97 3.07 1jy5A1 GLY 91 H -0.09 -0.01 -0.29 -0.55 8.43 7.49 1jy5A1 GLY 91 HA2 -0.08 -0.02 0.24 -0.51 4.01 3.64 1jy5A1 GLY 91 HA3 -0.06 0.19 0.61 -0.51 4.01 4.24 1jy5A1 SER 92 H -0.09 0.34 -0.17 -0.55 8.46 7.99 1jy5A1 SER 92 HA -0.15 0.08 0.54 -0.75 4.49 4.20 1jy5A1 SER 92 HB2 0.03 -0.02 0.12 -0.04 3.95 4.03 1jy5A1 SER 92 HB3 -0.01 0.11 -0.17 -0.04 3.93 3.82 1jy5A1 PHE 93 H 0.05 0.11 0.14 -0.55 8.34 8.09 1jy5A1 PHE 93 HA 0.05 0.15 0.69 -0.75 4.62 4.76 1jy5A1 PHE 93 HB2 0.02 -0.06 0.07 -0.04 3.15 3.15 1jy5A1 PHE 93 HB3 0.03 0.07 0.01 -0.04 3.06 3.13 1jy5A1 PHE 93 HD2 0.02 0.07 -0.15 -0.04 7.28 7.18 1jy5A1 PHE 93 HE2 0.02 0.02 -0.08 -0.04 7.38 7.30 1jy5A1 PHE 93 HZ 0.02 0.00 -0.06 -0.04 7.32 7.24 1jy5A1 ASP 94 H 0.23 0.79 0.31 -0.55 8.40 9.18 1jy5A1 ASP 94 HA 0.10 0.16 0.91 -0.75 4.63 5.05 1jy5A1 ASP 94 HB2 0.16 0.01 -0.04 -0.04 2.71 2.80 1jy5A1 ASP 94 HB3 0.08 -0.16 -0.00 -0.04 2.70 2.57 1jy5A1 ALA 95 H 0.05 0.13 0.15 -0.55 8.40 8.18 1jy5A1 ALA 95 HA 0.03 0.17 0.48 -0.75 4.34 4.26 1jy5A1 ALA 95 HB3 0.04 0.00 0.10 -0.04 1.41 1.52 1jy5A1 SER 96 H -0.02 0.09 -0.17 -0.55 8.46 7.81 1jy5A1 SER 96 HA -0.02 0.28 0.51 -0.75 4.49 4.50 1jy5A1 SER 96 HB2 -0.08 0.05 0.15 -0.04 3.95 4.03 1jy5A1 SER 96 HB3 -0.05 0.23 -0.22 -0.04 3.93 3.85 1jy5A1 ASP 97 H -0.03 0.31 0.14 -0.55 8.40 8.27 1jy5A1 ASP 97 HA 0.07 0.08 0.41 -0.75 4.63 4.44 1jy5A1 ASP 97 HB2 0.21 0.12 0.06 -0.04 2.71 3.07 1jy5A1 ASP 97 HB3 0.06 0.00 0.10 -0.04 2.70 2.82 1jy5A1 LEU 98 H -0.18 0.08 -0.21 -0.55 8.37 7.51 1jy5A1 LEU 98 HA -0.25 0.19 0.41 -0.75 4.35 3.95 1jy5A1 LEU 98 HB2 -0.42 -0.09 -0.01 -0.04 1.64 1.07 1jy5A1 LEU 98 HB3 -0.63 0.01 -0.04 -0.04 1.64 0.94 1jy5A1 LEU 98 HG -0.30 -0.02 0.03 -0.04 1.64 1.31 1jy5A1 LEU 98 HD13 -0.33 0.00 -0.07 -0.04 0.93 0.49 1jy5A1 LEU 98 HD23 -0.91 0.06 -0.04 -0.04 0.89 -0.04 1jy5A1 ALA 99 H -0.45 0.08 -0.22 -0.55 8.40 7.26 1jy5A1 ALA 99 HA -0.76 0.02 0.39 -0.75 4.34 3.24 1jy5A1 ALA 99 HB3 -0.36 0.01 0.09 -0.04 1.41 1.11 1jy5A1 TYR 100 H 0.09 0.37 -0.35 -0.55 8.29 7.86 1jy5A1 TYR 100 HA 0.01 0.05 0.33 -0.75 4.56 4.20 1jy5A1 TYR 100 HB2 0.03 -0.04 -0.02 -0.04 3.06 3.00 1jy5A1 TYR 100 HB3 0.07 0.13 0.15 -0.04 2.98 3.29 1jy5A1 TYR 100 HD2 0.11 -0.00 -0.25 -0.04 7.15 6.97 1jy5A1 TYR 100 HE2 0.09 0.20 -0.03 -0.04 6.85 7.06 1jy5A1 GLU 101 H 0.33 0.62 -0.02 -0.55 8.60 8.99 1jy5A1 GLU 101 HA 0.24 0.06 0.46 -0.75 4.29 4.29 1jy5A1 GLU 101 HB2 0.43 0.03 0.16 -0.04 2.09 2.66 1jy5A1 GLU 101 HB3 0.66 -0.07 0.07 -0.04 1.99 2.61 1jy5A1 GLU 101 HG2 0.65 0.08 0.14 -0.04 2.34 3.16 1jy5A1 GLU 101 HG3 0.99 0.16 0.10 -0.04 2.34 3.55 1jy5A1 TRP 102 H 0.32 0.55 -0.21 -0.55 7.97 8.08 1jy5A1 TRP 102 HA -0.30 -0.03 0.49 -0.75 4.62 4.03 1jy5A1 TRP 102 HB2 0.40 -0.02 0.06 -0.04 3.23 3.63 1jy5A1 TRP 102 HB3 0.12 0.04 0.15 -0.04 3.23 3.50 1jy5A1 TRP 102 HD1 0.16 -0.08 -0.10 -0.04 7.22 7.15 1jy5A1 TRP 102 HE1 0.06 0.59 -0.14 -0.04 10.20 10.66 1jy5A1 TRP 102 HE3 -0.47 0.02 -0.02 -0.04 7.59 7.08 1jy5A1 TRP 102 HZ2 0.03 0.04 -0.10 -0.04 7.44 7.36 1jy5A1 TRP 102 HZ3 -0.13 0.09 -0.29 -0.04 7.13 6.77 1jy5A1 TRP 102 HH2 0.02 0.05 -0.31 -0.04 7.19 6.90 1jy5A1 ALA 103 H 0.04 0.53 -0.07 -0.55 8.40 8.35 1jy5A1 ALA 103 HA -0.43 0.07 0.35 -0.75 4.34 3.58 1jy5A1 ALA 103 HB3 -0.08 0.00 0.07 -0.04 1.41 1.37 1jy5A1 LYS 104 H -0.34 0.55 -0.11 -0.55 8.42 7.96 1jy5A1 LYS 104 HA -0.40 -0.05 0.53 -0.75 4.32 3.65 1jy5A1 LYS 104 HB2 -0.65 -0.01 0.12 -0.04 1.87 1.29 1jy5A1 LYS 104 HB3 -0.59 0.04 0.11 -0.04 1.79 1.31 1jy5A1 LYS 104 HG2 -0.95 0.07 -0.06 -0.04 1.46 0.48 1jy5A1 LYS 104 HG3 -0.42 -0.09 0.08 -0.04 1.46 0.99 1jy5A1 LYS 104 HD2 -0.67 -0.02 0.01 -0.04 1.69 0.96 1jy5A1 LYS 104 HD3 -0.44 0.02 -0.05 -0.04 1.68 1.17 1jy5A1 LYS 104 HE2 -0.15 0.04 -0.03 -0.04 2.99 2.82 1jy5A1 LYS 104 HE3 -0.13 -0.06 0.02 -0.04 2.99 2.78 1jy5A1 HIS 105 H -0.24 0.45 -0.02 -0.55 8.41 8.05 1jy5A1 HIS 105 HA -0.23 0.25 1.11 -0.75 4.63 5.00 1jy5A1 HIS 105 HB2 0.10 0.03 0.17 -0.04 3.26 3.52 1jy5A1 HIS 105 HB3 0.08 0.08 0.13 -0.04 3.20 3.44 1jy5A1 HIS 105 HD2 -0.22 0.19 0.09 -0.04 6.97 6.98 1jy5A1 HIS 105 HE1 -0.89 -0.03 -0.09 -0.04 7.75 6.70 1jy5A1 GLY 106 H -0.46 0.56 0.38 -0.55 8.43 8.36 1jy5A1 GLY 106 HA2 -1.46 0.04 0.40 -0.51 4.01 2.48 1jy5A1 GLY 106 HA3 -1.22 -0.09 0.38 -0.51 4.01 2.57 1jy5A1 THR 107 H -1.28 0.60 -0.12 -0.55 8.28 6.93 1jy5A1 THR 107 HA -0.94 -0.06 0.31 -0.75 4.39 2.95 1jy5A1 THR 107 HB -0.36 0.22 -0.35 -0.04 4.32 3.79 1jy5A1 THR 107 HG23 -1.00 0.01 -0.15 -0.04 1.22 0.04 1jy5A1 CYS 108 H -0.39 0.27 -0.59 -0.55 8.50 7.24 1jy5A1 CYS 108 HA -0.07 0.10 0.55 -0.75 4.58 4.41 1jy5A1 CYS 108 HB2 -0.18 0.22 0.10 -0.04 2.97 3.06 1jy5A1 CYS 108 HB3 -0.13 -0.04 0.11 -0.04 2.97 2.87 1jy5A1 SER 109 H -0.18 0.48 -0.40 -0.55 8.46 7.81 1jy5A1 SER 109 HA -0.36 0.10 0.64 -0.75 4.49 4.12 1jy5A1 SER 109 HB2 0.35 -0.14 0.09 -0.04 3.95 4.21 1jy5A1 SER 109 HB3 0.16 0.01 0.05 -0.04 3.93 4.12 1jy5A1 SER 110 H 0.07 0.25 -0.27 -0.55 8.46 7.96 1jy5A1 SER 110 HA 0.19 0.04 0.40 -0.75 4.49 4.37 1jy5A1 SER 110 HB2 0.12 -0.08 0.04 -0.04 3.95 3.99 1jy5A1 SER 110 HB3 0.15 0.03 0.07 -0.04 3.93 4.13 1jy5A1 PRO 111 HA 0.13 0.04 0.22 -0.51 4.44 4.33 1jy5A1 PRO 111 HB2 0.08 0.00 0.03 -0.04 2.28 2.35 1jy5A1 PRO 111 HB3 0.07 0.01 0.06 -0.04 2.02 2.12 1jy5A1 PRO 111 HG2 0.06 0.04 -0.07 -0.04 2.03 2.03 1jy5A1 PRO 111 HG3 0.04 0.01 0.04 -0.04 2.03 2.08 1jy5A1 PRO 111 HD2 0.09 0.11 0.26 -0.04 3.68 4.09 1jy5A1 PRO 111 HD3 0.06 0.10 0.19 -0.04 3.65 3.96 1jy5A1 VAL 112 H 0.26 0.27 -0.12 -0.55 8.24 8.09 1jy5A1 VAL 112 HA 0.17 0.00 0.38 -0.75 4.13 3.93 1jy5A1 VAL 112 HB 0.53 0.19 0.13 -0.04 2.12 2.93 1jy5A1 VAL 112 HG13 0.40 -0.02 -0.08 -0.04 0.97 1.23 1jy5A1 VAL 112 HG23 0.11 -0.02 0.02 -0.04 0.95 1.02 1jy5A1 LEU 113 H 0.29 0.69 -0.12 -0.55 8.37 8.69 1jy5A1 LEU 113 HA 0.19 0.06 0.71 -0.75 4.35 4.55 1jy5A1 LEU 113 HB2 0.31 0.03 -0.05 -0.04 1.64 1.89 1jy5A1 LEU 113 HB3 0.24 -0.14 -0.18 -0.04 1.64 1.52 1jy5A1 LEU 113 HG 0.43 0.05 -0.18 -0.04 1.64 1.89 1jy5A1 LEU 113 HD13 0.05 0.01 -0.09 -0.04 0.93 0.86 1jy5A1 LEU 113 HD23 0.12 0.06 -0.17 -0.04 0.89 0.87 1jy5A1 GLY 114 H 0.16 0.14 0.01 -0.55 8.43 8.19 1jy5A1 GLY 114 HA2 0.16 0.14 0.37 -0.51 4.01 4.17 1jy5A1 GLY 114 HA3 0.13 0.02 0.28 -0.51 4.01 3.93 1jy5A1 ASN 115 H 0.21 0.13 -0.10 -0.55 8.53 8.23 1jy5A1 ASN 115 HA 0.23 0.24 0.54 -0.75 4.76 5.01 1jy5A1 ASN 115 HB2 0.04 -0.10 0.16 -0.04 2.88 2.94 1jy5A1 ASN 115 HB3 0.10 0.23 -0.12 -0.04 2.79 2.97 1jy5A1 ASN 115 HD21 0.10 0.05 -0.05 -0.04 7.03 7.09 1jy5A1 ASN 115 HD22 0.08 0.12 -0.10 -0.04 7.74 7.80 1jy5A1 GLN 116 H -0.24 0.22 0.10 -0.55 8.47 8.00 1jy5A1 GLN 116 HA -0.52 0.15 0.34 -0.75 4.36 3.57 1jy5A1 GLN 116 HB2 -0.32 -0.04 0.05 -0.04 2.15 1.80 1jy5A1 GLN 116 HB3 -0.35 0.00 -0.09 -0.04 2.02 1.55 1jy5A1 GLN 116 HG2 -3.21 0.07 -0.06 -0.04 2.40 -0.84 1jy5A1 GLN 116 HG3 -1.08 0.02 0.04 -0.04 2.39 1.33 1jy5A1 GLN 116 HE21 -0.28 0.11 0.02 -0.04 6.97 6.78 1jy5A1 GLN 116 HE22 -0.28 -0.01 -0.07 -0.04 7.69 7.29 1jy5A1 TYR 117 H 0.11 0.12 -0.15 -0.55 8.29 7.82 1jy5A1 TYR 117 HA 0.09 0.07 0.37 -0.75 4.56 4.33 1jy5A1 TYR 117 HB2 -0.02 0.15 0.09 -0.04 3.06 3.24 1jy5A1 TYR 117 HB3 0.02 -0.04 0.03 -0.04 2.98 2.94 1jy5A1 TYR 117 HD2 0.02 0.07 -0.06 -0.04 7.15 7.13 1jy5A1 TYR 117 HE2 0.02 -0.01 -0.06 -0.04 6.85 6.76 1jy5A1 GLU 118 H 0.21 0.06 -0.29 -0.55 8.60 8.02 1jy5A1 GLU 118 HA 0.07 0.08 0.39 -0.75 4.29 4.08 1jy5A1 GLU 118 HB2 0.18 -0.03 0.06 -0.04 2.09 2.25 1jy5A1 GLU 118 HB3 0.13 0.11 0.05 -0.04 1.99 2.24 1jy5A1 GLU 118 HG2 0.22 0.05 -0.01 -0.04 2.34 2.56 1jy5A1 GLU 118 HG3 0.20 -0.10 0.01 -0.04 2.34 2.40 1jy5A1 TYR 119 H 0.25 0.39 -0.25 -0.55 8.29 8.12 1jy5A1 TYR 119 HA 0.02 0.09 0.35 -0.75 4.56 4.27 1jy5A1 TYR 119 HB2 0.31 0.10 0.01 -0.04 3.06 3.43 1jy5A1 TYR 119 HB3 0.09 0.00 0.15 -0.04 2.98 3.18 1jy5A1 TYR 119 HD2 -0.64 -0.00 -0.03 -0.04 7.15 6.43 1jy5A1 TYR 119 HE2 -0.24 0.08 -0.08 -0.04 6.85 6.57 1jy5A1 PHE 120 H 0.16 0.58 -0.01 -0.55 8.34 8.51 1jy5A1 PHE 120 HA -0.10 0.07 0.42 -0.75 4.62 4.26 1jy5A1 PHE 120 HB2 -0.13 0.03 0.11 -0.04 3.15 3.12 1jy5A1 PHE 120 HB3 -0.09 -0.01 -0.03 -0.04 3.06 2.88 1jy5A1 PHE 120 HD2 -0.37 0.12 -0.02 -0.04 7.28 6.97 1jy5A1 PHE 120 HE2 -0.54 -0.02 -0.03 -0.04 7.38 6.75 1jy5A1 PHE 120 HZ 0.09 0.17 0.01 -0.04 7.32 7.56 1jy5A1 SER 121 H -0.21 0.64 -0.07 -0.55 8.46 8.28 1jy5A1 SER 121 HA -0.10 0.02 0.46 -0.75 4.49 4.12 1jy5A1 SER 121 HB2 -0.16 -0.02 0.02 -0.04 3.95 3.75 1jy5A1 SER 121 HB3 -0.80 -0.05 0.09 -0.04 3.93 3.13 1jy5A1 THR 122 H -0.12 0.54 -0.24 -0.55 8.28 7.91 1jy5A1 THR 122 HA -0.10 0.02 0.45 -0.75 4.39 4.01 1jy5A1 THR 122 HB -0.17 0.14 0.14 -0.04 4.32 4.39 1jy5A1 THR 122 HG23 -0.21 -0.01 -0.09 -0.04 1.22 0.87 1jy5A1 THR 123 H -0.23 0.41 -0.25 -0.55 8.28 7.66 1jy5A1 THR 123 HA -0.34 0.04 0.36 -0.75 4.39 3.70 1jy5A1 THR 123 HB 0.01 0.10 0.10 -0.04 4.32 4.49 1jy5A1 THR 123 HG23 -0.56 -0.02 -0.15 -0.04 1.22 0.44 1jy5A1 LEU 124 H -0.07 0.46 -0.20 -0.55 8.37 8.01 1jy5A1 LEU 124 HA -0.33 0.03 0.39 -0.75 4.35 3.69 1jy5A1 LEU 124 HB2 -0.01 0.08 0.16 -0.04 1.64 1.84 1jy5A1 LEU 124 HB3 -0.07 -0.03 -0.04 -0.04 1.64 1.46 1jy5A1 LEU 124 HG -0.10 -0.01 -0.06 -0.04 1.64 1.43 1jy5A1 LEU 124 HD13 0.19 0.12 -0.05 -0.04 0.93 1.15 1jy5A1 LEU 124 HD23 0.13 -0.03 -0.09 -0.04 0.89 0.86 1jy5A1 MET 125 H -0.07 0.53 -0.23 -0.55 8.47 8.16 1jy5A1 MET 125 HA 0.11 -0.02 0.35 -0.75 4.52 4.21 1jy5A1 MET 125 HB2 -0.01 0.03 0.13 -0.04 2.15 2.25 1jy5A1 MET 125 HB3 -0.08 0.15 0.18 -0.04 2.03 2.24 1jy5A1 MET 125 HG2 -0.04 0.01 -0.22 -0.04 2.63 2.34 1jy5A1 MET 125 HG3 0.01 -0.05 0.01 -0.04 2.56 2.49 1jy5A1 MET 125 HE3 -0.07 0.01 -0.03 -0.04 2.10 1.97 1jy5A1 LEU 126 H -0.17 0.55 -0.13 -0.55 8.37 8.07 1jy5A1 LEU 126 HA -0.07 0.02 0.42 -0.75 4.35 3.96 1jy5A1 LEU 126 HB2 -0.30 0.09 0.10 -0.04 1.64 1.49 1jy5A1 LEU 126 HB3 -0.36 -0.03 -0.02 -0.04 1.64 1.19 1jy5A1 LEU 126 HG -0.33 0.13 0.06 -0.04 1.64 1.45 1jy5A1 LEU 126 HD13 -0.84 -0.02 -0.09 -0.04 0.93 -0.07 1jy5A1 LEU 126 HD23 -0.49 -0.01 -0.02 -0.04 0.89 0.33 1jy5A1 TYR 127 H -0.11 0.52 -0.24 -0.55 8.29 7.91 1jy5A1 TYR 127 HA -0.15 0.02 0.33 -0.75 4.56 4.00 1jy5A1 TYR 127 HB2 -0.35 -0.01 0.06 -0.04 3.06 2.71 1jy5A1 TYR 127 HB3 -0.56 0.08 0.17 -0.04 2.98 2.63 1jy5A1 TYR 127 HD2 -0.78 -0.00 -0.11 -0.04 7.15 6.21 1jy5A1 TYR 127 HE2 -0.22 -0.03 -0.14 -0.04 6.85 6.41 1jy5A1 PHE 128 H -0.15 0.63 -0.15 -0.55 8.34 8.11 1jy5A1 PHE 128 HA -0.28 0.01 0.47 -0.75 4.62 4.06 1jy5A1 PHE 128 HB2 -0.08 0.09 0.10 -0.04 3.15 3.22 1jy5A1 PHE 128 HB3 -0.12 -0.07 -0.01 -0.04 3.06 2.82 1jy5A1 PHE 128 HD2 -0.14 -0.00 -0.09 -0.04 7.28 7.01 1jy5A1 PHE 128 HE2 -0.57 -0.04 -0.04 -0.04 7.38 6.68 1jy5A1 PHE 128 HZ -0.24 -0.06 -0.01 -0.04 7.32 6.97 1jy5A1 LYS 129 H -0.04 0.51 -0.16 -0.55 8.42 8.17 1jy5A1 LYS 129 HA -0.16 -0.01 0.46 -0.75 4.32 3.86 1jy5A1 LYS 129 HB2 -0.17 -0.00 0.10 -0.04 1.87 1.76 1jy5A1 LYS 129 HB3 -0.31 0.06 0.16 -0.04 1.79 1.66 1jy5A1 LYS 129 HG2 -1.07 0.01 -0.21 -0.04 1.46 0.15 1jy5A1 LYS 129 HG3 -0.33 -0.06 0.05 -0.04 1.46 1.08 1jy5A1 LYS 129 HD2 -0.17 -0.04 -0.01 -0.04 1.69 1.43 1jy5A1 LYS 129 HD3 -0.36 0.02 -0.02 -0.04 1.68 1.29 1jy5A1 LYS 129 HE2 -0.36 0.01 -0.02 -0.04 2.99 2.59 1jy5A1 LYS 129 HE3 -0.16 -0.04 0.00 -0.04 2.99 2.76 1jy5A1 TYR 130 H -0.02 0.63 -0.15 -0.55 8.29 8.20 1jy5A1 TYR 130 HA -0.03 0.15 0.84 -0.75 4.56 4.77 1jy5A1 TYR 130 HB2 0.01 0.05 0.16 -0.04 3.06 3.23 1jy5A1 TYR 130 HB3 -0.02 -0.06 0.02 -0.04 2.98 2.87 1jy5A1 TYR 130 HD2 0.06 0.06 -0.00 -0.04 7.15 7.24 1jy5A1 TYR 130 HE2 0.12 0.02 -0.00 -0.04 6.85 6.95 1jy5A1 ASN 131 H -0.04 0.29 -0.14 -0.55 8.53 8.09 1jy5A1 ASN 131 HA -0.19 0.17 0.54 -0.75 4.76 4.52 1jy5A1 ASN 131 HB2 -0.08 0.23 0.10 -0.04 2.88 3.09 1jy5A1 ASN 131 HB3 -0.02 -0.04 0.21 -0.04 2.79 2.90 1jy5A1 ASN 131 HD21 0.02 -0.00 0.02 -0.04 7.03 7.02 1jy5A1 ASN 131 HD22 -0.02 0.11 0.05 -0.04 7.74 7.83 1jy5A1 ILE 132 H -0.09 0.37 0.28 -0.55 8.25 8.26 1jy5A1 ILE 132 HA -0.02 0.11 0.39 -0.75 4.18 3.90 1jy5A1 ILE 132 HB -0.28 -0.04 0.08 -0.04 1.89 1.60 1jy5A1 ILE 132 HG12 -0.14 0.23 0.13 -0.04 1.49 1.67 1jy5A1 ILE 132 HG13 -0.29 -0.02 -0.01 -0.04 1.21 0.84 1jy5A1 ILE 132 HG23 -0.25 -0.01 -0.06 -0.04 0.93 0.57 1jy5A1 ILE 132 HD13 -0.09 -0.01 -0.13 -0.04 0.88 0.61 1jy5A1 SER 133 H 0.17 0.15 -0.07 -0.55 8.46 8.17 1jy5A1 SER 133 HA 0.44 0.09 0.43 -0.75 4.49 4.70 1jy5A1 SER 133 HB2 0.15 0.05 0.09 -0.04 3.95 4.20 1jy5A1 SER 133 HB3 0.20 0.10 0.09 -0.04 3.93 4.29 1jy5A1 GLU 134 H 0.07 0.13 -0.34 -0.55 8.60 7.91 1jy5A1 GLU 134 HA 0.07 0.06 0.46 -0.75 4.29 4.13 1jy5A1 GLU 134 HB2 0.03 -0.03 0.08 -0.04 2.09 2.13 1jy5A1 GLU 134 HB3 0.02 0.18 0.11 -0.04 1.99 2.26 1jy5A1 GLU 134 HG2 0.03 0.02 -0.19 -0.04 2.34 2.15 1jy5A1 GLU 134 HG3 0.03 -0.04 0.04 -0.04 2.34 2.33 1jy5A1 ILE 135 H 0.05 0.36 -0.17 -0.55 8.25 7.94 1jy5A1 ILE 135 HA 0.04 0.06 0.38 -0.75 4.18 3.90 1jy5A1 ILE 135 HB 0.02 0.04 0.13 -0.04 1.89 2.04 1jy5A1 ILE 135 HG12 0.02 -0.00 0.00 -0.04 1.49 1.47 1jy5A1 ILE 135 HG13 0.03 0.13 0.02 -0.04 1.21 1.34 1jy5A1 ILE 135 HG23 0.00 -0.01 -0.22 -0.04 0.93 0.66 1jy5A1 ILE 135 HD13 0.02 -0.01 -0.11 -0.04 0.88 0.74 1jy5A1 LEU 136 H 0.10 0.47 -0.19 -0.55 8.37 8.20 1jy5A1 LEU 136 HA 0.10 0.03 0.43 -0.75 4.35 4.16 1jy5A1 LEU 136 HB2 0.15 0.07 0.16 -0.04 1.64 1.98 1jy5A1 LEU 136 HB3 0.05 0.05 0.04 -0.04 1.64 1.75 1jy5A1 LEU 136 HG 0.08 0.14 0.03 -0.04 1.64 1.85 1jy5A1 LEU 136 HD13 0.08 -0.03 -0.08 -0.04 0.93 0.85 1jy5A1 LEU 136 HD23 -0.18 -0.02 -0.03 -0.04 0.89 0.62 1jy5A1 SER 137 H 0.11 0.47 -0.10 -0.55 8.46 8.39 1jy5A1 SER 137 HA 0.06 0.05 0.20 -0.75 4.49 4.04 1jy5A1 SER 137 HB2 0.06 -0.07 0.02 -0.04 3.95 3.91 1jy5A1 SER 137 HB3 0.10 0.05 0.14 -0.04 3.93 4.18 1jy5A1 GLU 138 H 0.05 0.56 -0.25 -0.55 8.60 8.42 1jy5A1 GLU 138 HA 0.02 0.01 0.43 -0.75 4.29 4.00 1jy5A1 GLU 138 HB2 0.03 0.12 0.05 -0.04 2.09 2.25 1jy5A1 GLU 138 HB3 0.02 -0.07 0.13 -0.04 1.99 2.03 1jy5A1 GLU 138 HG2 0.02 -0.10 0.03 -0.04 2.34 2.25 1jy5A1 GLU 138 HG3 0.03 0.39 0.15 -0.04 2.34 2.87 1jy5A1 SER 139 H 0.06 0.40 -0.74 -0.55 8.46 7.63 1jy5A1 SER 139 HA 0.01 0.16 0.92 -0.75 4.49 4.83 1jy5A1 SER 139 HB2 0.23 0.12 0.15 -0.04 3.95 4.40 1jy5A1 SER 139 HB3 0.29 -0.11 0.17 -0.04 3.93 4.24 1jy5A1 GLY 140 H -0.06 0.46 -0.19 -0.55 8.43 8.10 1jy5A1 GLY 140 HA2 -0.11 0.00 0.29 -0.51 4.01 3.68 1jy5A1 GLY 140 HA3 -0.28 0.09 0.61 -0.51 4.01 3.92 1jy5A1 TYR 141 H -0.10 0.48 -0.24 -0.55 8.29 7.88 1jy5A1 TYR 141 HA -0.77 0.08 0.70 -0.75 4.56 3.82 1jy5A1 TYR 141 HB2 -0.25 -0.03 0.07 -0.04 3.06 2.81 1jy5A1 TYR 141 HB3 -0.63 -0.05 -0.07 -0.04 2.98 2.19 1jy5A1 TYR 141 HD2 -0.51 0.03 -0.08 -0.04 7.15 6.55 1jy5A1 TYR 141 HE2 -0.02 -0.05 -0.04 -0.04 6.85 6.70 1jy5A1 LEU 142 H 0.00 0.23 0.05 -0.55 8.37 8.11 1jy5A1 LEU 142 HA 0.11 0.18 0.80 -0.75 4.35 4.69 1jy5A1 LEU 142 HB2 0.12 -0.01 -0.04 -0.04 1.64 1.67 1jy5A1 LEU 142 HB3 0.10 0.04 0.08 -0.04 1.64 1.82 1jy5A1 LEU 142 HG 0.01 -0.05 -0.43 -0.04 1.64 1.13 1jy5A1 LEU 142 HD13 0.04 -0.01 -0.03 -0.04 0.93 0.90 1jy5A1 LEU 142 HD23 0.05 0.04 -0.07 -0.04 0.89 0.87 1jy5A1 PRO 143 HA 0.39 0.36 0.53 -0.51 4.44 5.20 1jy5A1 PRO 143 HB2 0.16 -0.05 0.08 -0.04 2.28 2.43 1jy5A1 PRO 143 HB3 0.30 0.03 0.01 -0.04 2.02 2.32 1jy5A1 PRO 143 HG2 0.15 0.08 0.10 -0.04 2.03 2.32 1jy5A1 PRO 143 HG3 0.58 0.02 0.00 -0.04 2.03 2.59 1jy5A1 PRO 143 HD2 0.16 0.07 0.21 -0.04 3.68 4.08 1jy5A1 PRO 143 HD3 0.25 0.14 0.22 -0.04 3.65 4.22 1jy5A1 SER 144 H 0.20 0.60 0.18 -0.55 8.46 8.90 1jy5A1 SER 144 HA 0.09 0.08 0.55 -0.75 4.49 4.45 1jy5A1 SER 144 HB2 0.11 0.25 -0.12 -0.04 3.95 4.15 1jy5A1 SER 144 HB3 0.10 0.06 -0.00 -0.04 3.93 4.05 1jy5A1 ASN 145 H 0.04 0.21 0.15 -0.55 8.53 8.38 1jy5A1 ASN 145 HA 0.04 0.19 0.81 -0.75 4.76 5.05 1jy5A1 ASN 145 HB2 0.02 0.01 0.09 -0.04 2.88 2.96 1jy5A1 ASN 145 HB3 0.02 0.06 0.19 -0.04 2.79 3.02 1jy5A1 ASN 145 HD21 0.03 0.12 0.01 -0.04 7.03 7.15 1jy5A1 ASN 145 HD22 0.03 0.00 0.03 -0.04 7.74 7.76 1jy5A1 THR 146 H -0.01 -0.16 -0.18 -0.55 8.28 7.38 1jy5A1 THR 146 HA -0.03 0.27 0.91 -0.75 4.39 4.79 1jy5A1 THR 146 HB -0.03 0.02 0.02 -0.04 4.32 4.29 1jy5A1 THR 146 HG23 -0.00 -0.01 -0.16 -0.04 1.22 1.01 1jy5A1 ALA 147 H -0.07 -0.15 -0.02 -0.55 8.40 7.61 1jy5A1 ALA 147 HA -0.21 0.11 0.54 -0.75 4.34 4.03 1jy5A1 ALA 147 HB3 -0.39 0.02 0.03 -0.04 1.41 1.03 1jy5A1 GLU 148 H -0.32 0.22 0.17 -0.55 8.60 8.12 1jy5A1 GLU 148 HA -0.20 0.25 0.78 -0.75 4.29 4.37 1jy5A1 GLU 148 HB2 -0.11 -0.04 0.09 -0.04 2.09 1.99 1jy5A1 GLU 148 HB3 -0.07 -0.04 -0.08 -0.04 1.99 1.75 1jy5A1 GLU 148 HG2 -0.06 0.04 -0.18 -0.04 2.34 2.10 1jy5A1 GLU 148 HG3 -0.08 0.07 -0.32 -0.04 2.34 1.97 1jy5A1 TYR 149 H 0.03 0.87 0.32 -0.55 8.29 8.96 1jy5A1 TYR 149 HA 0.06 0.19 1.01 -0.75 4.56 5.07 1jy5A1 TYR 149 HB2 0.07 -0.02 -0.10 -0.04 3.06 2.97 1jy5A1 TYR 149 HB3 0.32 -0.01 0.04 -0.04 2.98 3.29 1jy5A1 TYR 149 HD2 -0.01 0.02 -0.09 -0.04 7.15 7.03 1jy5A1 TYR 149 HE2 -0.05 0.06 -0.00 -0.04 6.85 6.82 1jy5A1 LYS 150 H 0.22 0.16 0.18 -0.55 8.42 8.42 1jy5A1 LYS 150 HA 0.05 0.33 0.79 -0.75 4.32 4.73 1jy5A1 LYS 150 HB2 0.09 -0.06 0.19 -0.04 1.87 2.05 1jy5A1 LYS 150 HB3 0.04 -0.05 0.12 -0.04 1.79 1.86 1jy5A1 LYS 150 HG2 0.04 0.07 0.03 -0.04 1.46 1.55 1jy5A1 LYS 150 HG3 0.07 0.02 0.08 -0.04 1.46 1.59 1jy5A1 LYS 150 HD2 0.06 0.00 0.05 -0.04 1.69 1.75 1jy5A1 LYS 150 HD3 0.03 -0.02 0.03 -0.04 1.68 1.69 1jy5A1 LYS 150 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 1jy5A1 LYS 150 HE3 0.03 0.03 0.02 -0.04 2.99 3.03 1jy5A1 VAL 151 H 0.00 0.65 0.29 -0.55 8.24 8.63 1jy5A1 VAL 151 HA -0.07 0.06 0.35 -0.75 4.13 3.72 1jy5A1 VAL 151 HB -0.02 -0.03 0.08 -0.04 2.12 2.11 1jy5A1 VAL 151 HG13 -0.05 -0.02 -0.10 -0.04 0.97 0.76 1jy5A1 VAL 151 HG23 -0.02 0.06 -0.13 -0.04 0.95 0.83 1jy5A1 GLU 152 H -0.01 0.17 -0.08 -0.55 8.60 8.13 1jy5A1 GLU 152 HA -0.04 0.08 0.37 -0.75 4.29 3.94 1jy5A1 GLU 152 HB2 -0.01 0.05 0.06 -0.04 2.09 2.15 1jy5A1 GLU 152 HB3 -0.01 0.03 0.11 -0.04 1.99 2.08 1jy5A1 GLU 152 HG2 0.01 0.05 0.01 -0.04 2.34 2.36 1jy5A1 GLU 152 HG3 0.01 -0.15 -0.01 -0.04 2.34 2.15 1jy5A1 GLY 153 H -0.01 0.17 -0.53 -0.55 8.43 7.52 1jy5A1 GLY 153 HA2 0.03 0.08 0.47 -0.51 4.01 4.08 1jy5A1 GLY 153 HA3 0.11 0.07 0.27 -0.51 4.01 3.95 1jy5A1 ILE 154 H -0.27 0.34 -0.08 -0.55 8.25 7.70 1jy5A1 ILE 154 HA -0.88 0.09 0.45 -0.75 4.18 3.09 1jy5A1 ILE 154 HB -0.25 0.06 0.12 -0.04 1.89 1.78 1jy5A1 ILE 154 HG12 -0.95 0.02 -0.06 -0.04 1.49 0.46 1jy5A1 ILE 154 HG13 -0.52 0.05 -0.07 -0.04 1.21 0.63 1jy5A1 ILE 154 HG23 -0.24 -0.01 -0.16 -0.04 0.93 0.47 1jy5A1 ILE 154 HD13 -0.21 -0.01 -0.17 -0.04 0.88 0.45 1jy5A1 MET 155 H -0.15 0.69 -0.06 -0.55 8.47 8.40 1jy5A1 MET 155 HA -0.11 0.03 0.37 -0.75 4.52 4.05 1jy5A1 MET 155 HB2 -0.07 0.04 0.15 -0.04 2.15 2.23 1jy5A1 MET 155 HB3 -0.07 0.00 -0.01 -0.04 2.03 1.92 1jy5A1 MET 155 HG2 -0.09 0.16 -0.01 -0.04 2.63 2.65 1jy5A1 MET 155 HG3 -0.06 -0.08 -0.11 -0.04 2.56 2.27 1jy5A1 MET 155 HE3 -0.04 0.02 0.01 -0.04 2.10 2.04 1jy5A1 SER 156 H -0.07 0.60 -0.11 -0.55 8.46 8.33 1jy5A1 SER 156 HA -0.04 -0.01 0.40 -0.75 4.49 4.08 1jy5A1 SER 156 HB2 -0.02 0.00 0.14 -0.04 3.95 4.03 1jy5A1 SER 156 HB3 -0.01 0.06 0.16 -0.04 3.93 4.10 1jy5A1 ALA 157 H -0.10 0.46 -0.35 -0.55 8.40 7.87 1jy5A1 ALA 157 HA 0.01 0.02 0.40 -0.75 4.34 4.02 1jy5A1 ALA 157 HB3 -0.01 0.05 0.10 -0.04 1.41 1.50 1jy5A1 ILE 158 H -0.11 0.50 -0.12 -0.55 8.25 7.97 1jy5A1 ILE 158 HA -0.06 0.02 0.43 -0.75 4.18 3.82 1jy5A1 ILE 158 HB -0.11 0.09 0.18 -0.04 1.89 2.01 1jy5A1 ILE 158 HG12 -0.09 -0.06 -0.01 -0.04 1.49 1.29 1jy5A1 ILE 158 HG13 -0.13 0.19 0.08 -0.04 1.21 1.32 1jy5A1 ILE 158 HG23 -0.12 -0.01 -0.08 -0.04 0.93 0.68 1jy5A1 ILE 158 HD13 -0.14 -0.04 -0.07 -0.04 0.88 0.59 1jy5A1 GLN 159 H -0.07 0.69 0.01 -0.55 8.47 8.56 1jy5A1 GLN 159 HA -0.08 0.26 0.43 -0.75 4.36 4.22 1jy5A1 GLN 159 HB2 -0.06 -0.05 0.02 -0.04 2.15 2.01 1jy5A1 GLN 159 HB3 -0.05 0.07 0.16 -0.04 2.02 2.16 1jy5A1 GLN 159 HG2 -0.04 -0.07 -0.11 -0.04 2.40 2.14 1jy5A1 GLN 159 HG3 -0.04 0.07 -0.43 -0.04 2.39 1.95 1jy5A1 GLN 159 HE21 -0.04 0.05 -0.23 -0.04 6.97 6.71 1jy5A1 GLN 159 HE22 -0.03 0.01 -0.18 -0.04 7.69 7.45 1jy5A1 SER 160 H -0.03 0.68 -0.15 -0.55 8.46 8.41 1jy5A1 SER 160 HA -0.02 -0.00 0.44 -0.75 4.49 4.15 1jy5A1 SER 160 HB2 -0.00 -0.07 0.08 -0.04 3.95 3.92 1jy5A1 SER 160 HB3 -0.01 -0.05 0.11 -0.04 3.93 3.94 1jy5A1 ALA 161 H -0.02 0.34 -0.36 -0.55 8.40 7.81 1jy5A1 ALA 161 HA 0.01 0.08 0.67 -0.75 4.34 4.34 1jy5A1 ALA 161 HB3 0.01 0.00 0.10 -0.04 1.41 1.48 1jy5A1 LEU 162 H -0.04 0.50 0.08 -0.55 8.37 8.36 1jy5A1 LEU 162 HA -0.01 0.16 0.82 -0.75 4.35 4.57 1jy5A1 LEU 162 HB2 -0.13 0.04 0.06 -0.04 1.64 1.57 1jy5A1 LEU 162 HB3 -0.21 -0.06 0.05 -0.04 1.64 1.38 1jy5A1 LEU 162 HG -0.07 0.11 0.01 -0.04 1.64 1.66 1jy5A1 LEU 162 HD13 -0.21 -0.02 -0.07 -0.04 0.93 0.59 1jy5A1 LEU 162 HD23 -0.00 0.01 -0.14 -0.04 0.89 0.71 1jy5A1 ARG 163 H -0.05 0.65 0.05 -0.55 8.46 8.56 1jy5A1 ARG 163 HA -0.04 0.03 0.30 -0.75 4.34 3.88 1jy5A1 ARG 163 HB2 -0.04 0.29 0.25 -0.04 1.90 2.37 1jy5A1 ARG 163 HB3 -0.03 -0.12 0.17 -0.04 1.80 1.78 1jy5A1 ARG 163 HG2 -0.01 -0.05 -0.06 -0.04 1.67 1.51 1jy5A1 ARG 163 HG3 -0.01 0.05 -0.54 -0.04 1.67 1.13 1jy5A1 ARG 163 HD2 0.00 0.06 -0.11 -0.04 3.22 3.13 1jy5A1 ARG 163 HD3 -0.00 -0.09 -0.03 -0.04 3.22 3.05 1jy5A1 VAL 164 H -0.10 0.15 -0.25 -0.55 8.24 7.49 1jy5A1 VAL 164 HA -0.09 0.11 0.64 -0.75 4.13 4.03 1jy5A1 VAL 164 HB -0.17 0.03 -0.15 -0.04 2.12 1.79 1jy5A1 VAL 164 HG13 -0.13 0.00 -0.44 -0.04 0.97 0.36 1jy5A1 VAL 164 HG23 -0.25 0.01 -0.21 -0.04 0.95 0.46 1jy5A1 THR 165 H -0.10 0.11 0.10 -0.55 8.28 7.84 1jy5A1 THR 165 HA -0.09 0.19 0.83 -0.75 4.39 4.56 1jy5A1 THR 165 HB -0.07 -0.04 0.14 -0.04 4.32 4.30 1jy5A1 THR 165 HG23 -0.06 0.05 -0.03 -0.04 1.22 1.14 1jy5A1 PRO 166 HA -0.13 0.24 0.73 -0.51 4.44 4.77 1jy5A1 PRO 166 HB2 -0.13 -0.01 -0.01 -0.04 2.28 2.09 1jy5A1 PRO 166 HB3 -0.15 0.02 0.02 -0.04 2.02 1.87 1jy5A1 PRO 166 HG2 -0.10 -0.05 -0.04 -0.04 2.03 1.80 1jy5A1 PRO 166 HG3 -0.12 0.02 0.04 -0.04 2.03 1.93 1jy5A1 PRO 166 HD2 -0.09 0.04 0.28 -0.04 3.68 3.86 1jy5A1 PRO 166 HD3 -0.11 0.25 0.17 -0.04 3.65 3.91 1jy5A1 VAL 167 H -0.09 0.55 0.38 -0.55 8.24 8.54 1jy5A1 VAL 167 HA -0.03 0.15 0.82 -0.75 4.13 4.32 1jy5A1 VAL 167 HB -0.02 -0.08 0.12 -0.04 2.12 2.10 1jy5A1 VAL 167 HG13 0.02 0.00 -0.13 -0.04 0.97 0.82 1jy5A1 VAL 167 HG23 -0.02 0.03 -0.11 -0.04 0.95 0.81 1jy5A1 VAL 168 H -0.02 0.20 0.14 -0.55 8.24 8.01 1jy5A1 VAL 168 HA -0.01 0.35 1.22 -0.75 4.13 4.93 1jy5A1 VAL 168 HB -0.03 -0.07 0.04 -0.04 2.12 2.02 1jy5A1 VAL 168 HG13 -0.01 0.01 -0.13 -0.04 0.97 0.79 1jy5A1 VAL 168 HG23 -0.07 0.01 -0.21 -0.04 0.95 0.64 1jy5A1 LYS 169 H 0.03 0.72 0.38 -0.55 8.42 9.00 1jy5A1 LYS 169 HA 0.03 0.14 0.90 -0.75 4.32 4.63 1jy5A1 LYS 169 HB2 0.07 -0.07 0.08 -0.04 1.87 1.90 1jy5A1 LYS 169 HB3 0.06 0.06 0.03 -0.04 1.79 1.90 1jy5A1 LYS 169 HG2 0.05 -0.02 -0.30 -0.04 1.46 1.15 1jy5A1 LYS 169 HG3 0.08 0.02 -0.11 -0.04 1.46 1.41 1jy5A1 LYS 169 HD2 0.05 0.01 -0.03 -0.04 1.69 1.68 1jy5A1 LYS 169 HD3 0.04 0.13 -0.22 -0.04 1.68 1.59 1jy5A1 LYS 169 HE2 0.06 -0.03 -0.19 -0.04 2.99 2.80 1jy5A1 LYS 169 HE3 0.08 0.00 -0.10 -0.04 2.99 2.93 1jy5A1 CYS 170 H 0.03 0.23 0.10 -0.55 8.50 8.31 1jy5A1 CYS 170 HA 0.02 0.11 1.11 -0.75 4.58 5.07 1jy5A1 CYS 170 HB2 0.01 0.03 -0.11 -0.04 2.97 2.87 1jy5A1 CYS 170 HB3 0.00 -0.02 -0.26 -0.04 2.97 2.65 1jy5A1 LYS 171 H 0.02 0.73 0.21 -0.55 8.42 8.82 1jy5A1 LYS 171 HA 0.03 0.16 0.87 -0.75 4.32 4.63 1jy5A1 LYS 171 HB2 0.04 0.00 -0.02 -0.04 1.87 1.85 1jy5A1 LYS 171 HB3 0.03 0.01 0.24 -0.04 1.79 2.03 1jy5A1 LYS 171 HG2 0.03 -0.03 -0.04 -0.04 1.46 1.37 1jy5A1 LYS 171 HG3 0.03 0.01 0.05 -0.04 1.46 1.51 1jy5A1 LYS 171 HD2 0.04 -0.02 -0.02 -0.04 1.69 1.65 1jy5A1 LYS 171 HD3 0.03 0.10 0.05 -0.04 1.68 1.82 1jy5A1 LYS 171 HE2 0.03 -0.05 0.01 -0.04 2.99 2.94 1jy5A1 LYS 171 HE3 0.03 -0.03 0.01 -0.04 2.99 2.96 1jy5A1 SER 172 H 0.02 0.25 -0.00 -0.55 8.46 8.18 1jy5A1 SER 172 HA 0.01 0.05 0.41 -0.75 4.49 4.21 1jy5A1 SER 172 HB2 0.02 -0.01 -0.10 -0.04 3.95 3.81 1jy5A1 SER 172 HB3 0.01 0.17 0.21 -0.04 3.93 4.28 1jy5A1 ASP 173 H 0.01 0.34 0.09 -0.55 8.40 8.30 1jy5A1 ASP 173 HA -0.00 0.09 0.42 -0.75 4.63 4.38 1jy5A1 ASP 173 HB2 0.00 0.14 -0.08 -0.04 2.71 2.73 1jy5A1 ASP 173 HB3 -0.00 -0.01 -0.08 -0.04 2.70 2.57 1jy5A1 ALA 174 H 0.00 0.26 0.27 -0.55 8.40 8.38 1jy5A1 ALA 174 HA -0.04 0.04 1.05 -0.75 4.34 4.64 1jy5A1 ALA 174 HB3 0.01 0.05 0.09 -0.04 1.41 1.52 1jy5A1 VAL 175 H -0.16 0.60 0.32 -0.55 8.24 8.46 1jy5A1 VAL 175 HA -0.04 0.02 0.50 -0.75 4.13 3.85 1jy5A1 VAL 175 HB -0.44 0.03 0.14 -0.04 2.12 1.82 1jy5A1 VAL 175 HG13 0.03 -0.00 -0.21 -0.04 0.97 0.74 1jy5A1 VAL 175 HG23 -0.14 0.00 -0.05 -0.04 0.95 0.72 1jy5A1 GLU 176 H 0.05 0.47 0.50 -0.55 8.60 9.07 1jy5A1 GLU 176 HA 0.13 0.17 1.00 -0.75 4.29 4.84 1jy5A1 GLU 176 HB2 0.06 0.00 -0.05 -0.04 2.09 2.06 1jy5A1 GLU 176 HB3 0.07 0.01 -0.08 -0.04 1.99 1.94 1jy5A1 GLU 176 HG2 0.09 -0.00 -0.29 -0.04 2.34 2.09 1jy5A1 GLU 176 HG3 0.06 -0.01 -0.02 -0.04 2.34 2.34 1jy5A1 GLN 177 H 0.10 0.42 0.32 -0.55 8.47 8.76 1jy5A1 GLN 177 HA 0.20 0.40 1.08 -0.75 4.36 5.29 1jy5A1 GLN 177 HB2 0.11 0.03 -0.21 -0.04 2.15 2.03 1jy5A1 GLN 177 HB3 0.09 -0.11 0.02 -0.04 2.02 1.98 1jy5A1 GLN 177 HG2 0.01 -0.04 -0.31 -0.04 2.40 2.02 1jy5A1 GLN 177 HG3 0.00 0.14 0.01 -0.04 2.39 2.50 1jy5A1 GLN 177 HE21 0.33 -0.00 -0.12 -0.04 6.97 7.13 1jy5A1 GLN 177 HE22 0.13 0.04 -0.15 -0.04 7.69 7.67 1jy5A1 VAL 178 H 0.03 0.55 0.35 -0.55 8.24 8.62 1jy5A1 VAL 178 HA -0.06 0.26 1.09 -0.75 4.13 4.67 1jy5A1 VAL 178 HB -0.54 -0.04 0.09 -0.04 2.12 1.58 1jy5A1 VAL 178 HG13 -0.26 0.00 -0.17 -0.04 0.97 0.51 1jy5A1 VAL 178 HG23 -0.01 -0.02 -0.17 -0.04 0.95 0.72 1jy5A1 GLN 179 H -0.10 0.78 0.38 -0.55 8.47 8.99 1jy5A1 GLN 179 HA -0.19 0.35 1.14 -0.75 4.36 4.91 1jy5A1 GLN 179 HB2 -0.04 -0.06 0.15 -0.04 2.15 2.15 1jy5A1 GLN 179 HB3 -0.06 0.02 -0.09 -0.04 2.02 1.85 1jy5A1 GLN 179 HG2 -0.19 -0.00 -0.16 -0.04 2.40 2.01 1jy5A1 GLN 179 HG3 -0.05 -0.07 -0.35 -0.04 2.39 1.87 1jy5A1 GLN 179 HE21 0.19 0.03 -0.13 -0.04 6.97 7.01 1jy5A1 GLN 179 HE22 0.17 -0.04 -0.17 -0.04 7.69 7.61 1jy5A1 ILE 180 H -0.15 0.67 0.33 -0.55 8.25 8.54 1jy5A1 ILE 180 HA -0.22 0.14 0.87 -0.75 4.18 4.22 1jy5A1 ILE 180 HB -0.11 -0.02 0.10 -0.04 1.89 1.82 1jy5A1 ILE 180 HG12 -0.19 -0.03 -0.20 -0.04 1.49 1.02 1jy5A1 ILE 180 HG13 -0.18 0.04 -0.07 -0.04 1.21 0.96 1jy5A1 ILE 180 HG23 -0.60 0.04 -0.10 -0.04 0.93 0.22 1jy5A1 ILE 180 HD13 -0.21 0.03 -0.15 -0.04 0.88 0.52 1jy5A1 CYS 181 H -0.29 0.23 0.14 -0.55 8.50 8.03 1jy5A1 CYS 181 HA 0.07 0.29 1.10 -0.75 4.58 5.28 1jy5A1 CYS 181 HB2 -0.18 0.10 -0.26 -0.04 2.97 2.59 1jy5A1 CYS 181 HB3 -0.04 0.03 -0.14 -0.04 2.97 2.78 1jy5A1 PHE 182 H 0.38 0.72 0.34 -0.55 8.34 9.23 1jy5A1 PHE 182 HA 0.05 0.24 0.78 -0.75 4.62 4.93 1jy5A1 PHE 182 HB2 0.21 -0.07 -0.05 -0.04 3.15 3.20 1jy5A1 PHE 182 HB3 0.14 -0.04 -0.17 -0.04 3.06 2.94 1jy5A1 PHE 182 HD2 -0.00 0.00 -0.45 -0.04 7.28 6.79 1jy5A1 PHE 182 HE2 -0.19 0.00 -0.12 -0.04 7.38 7.03 1jy5A1 PHE 182 HZ -0.30 0.03 -0.10 -0.04 7.32 6.91 1jy5A1 ASP 183 H 0.23 0.66 0.18 -0.55 8.40 8.91 1jy5A1 ASP 183 HA 0.22 0.19 0.67 -0.75 4.63 4.96 1jy5A1 ASP 183 HB2 0.10 -0.02 0.21 -0.04 2.71 2.96 1jy5A1 ASP 183 HB3 0.10 0.11 0.09 -0.04 2.70 2.95 1jy5A1 LYS 184 H 0.09 0.25 0.18 -0.55 8.42 8.39 1jy5A1 LYS 184 HA 0.28 0.14 0.41 -0.75 4.32 4.39 1jy5A1 LYS 184 HB2 -0.02 -0.01 0.12 -0.04 1.87 1.91 1jy5A1 LYS 184 HB3 0.01 0.01 0.11 -0.04 1.79 1.88 1jy5A1 LYS 184 HG2 -0.41 -0.01 -0.07 -0.04 1.46 0.92 1jy5A1 LYS 184 HG3 -0.24 0.12 -0.03 -0.04 1.46 1.27 1jy5A1 LYS 184 HD2 -0.31 -0.08 0.01 -0.04 1.69 1.26 1jy5A1 LYS 184 HD3 -0.98 0.15 -0.05 -0.04 1.68 0.76 1jy5A1 LYS 184 HE2 -0.12 -0.10 0.06 -0.04 2.99 2.78 1jy5A1 LYS 184 HE3 -0.20 -0.06 0.03 -0.04 2.99 2.73 1jy5A1 THR 185 H 0.15 -0.01 -0.54 -0.55 8.28 7.34 1jy5A1 THR 185 HA 0.12 0.26 0.82 -0.75 4.39 4.84 1jy5A1 THR 185 HB 0.08 0.04 0.14 -0.04 4.32 4.54 1jy5A1 THR 185 HG23 0.06 0.00 -0.07 -0.04 1.22 1.17 1jy5A1 LEU 186 H 0.25 0.43 -0.33 -0.55 8.37 8.17 1jy5A1 LEU 186 HA 0.19 0.08 0.20 -0.75 4.35 4.06 1jy5A1 LEU 186 HB2 0.07 0.19 -0.06 -0.04 1.64 1.81 1jy5A1 LEU 186 HB3 -0.02 -0.03 0.13 -0.04 1.64 1.67 1jy5A1 LEU 186 HG 0.09 -0.01 -0.38 -0.04 1.64 1.31 1jy5A1 LEU 186 HD13 -0.03 -0.01 -0.08 -0.04 0.93 0.78 1jy5A1 LEU 186 HD23 -0.10 0.01 -0.09 -0.04 0.89 0.67 1jy5A1 GLN 187 H 0.20 -0.10 -0.32 -0.55 8.47 7.71 1jy5A1 GLN 187 HA 0.20 0.19 0.77 -0.75 4.36 4.76 1jy5A1 GLN 187 HB2 0.10 -0.12 0.01 -0.04 2.15 2.10 1jy5A1 GLN 187 HB3 0.08 0.11 0.03 -0.04 2.02 2.20 1jy5A1 GLN 187 HG2 0.10 0.07 -0.06 -0.04 2.40 2.47 1jy5A1 GLN 187 HG3 0.11 -0.03 -0.17 -0.04 2.39 2.25 1jy5A1 GLN 187 HE21 0.04 -0.00 -0.01 -0.04 6.97 6.96 1jy5A1 GLN 187 HE22 0.06 -0.10 -0.02 -0.04 7.69 7.59 1jy5A1 LEU 188 H 0.08 0.13 0.15 -0.55 8.37 8.19 1jy5A1 LEU 188 HA -0.55 0.19 0.51 -0.75 4.35 3.73 1jy5A1 LEU 188 HB2 -0.12 -0.03 0.13 -0.04 1.64 1.58 1jy5A1 LEU 188 HB3 -0.30 0.05 -0.03 -0.04 1.64 1.32 1jy5A1 LEU 188 HG -0.32 -0.05 0.07 -0.04 1.64 1.30 1jy5A1 LEU 188 HD13 -0.27 0.03 0.06 -0.04 0.93 0.70 1jy5A1 LEU 188 HD23 -0.99 0.02 -0.01 -0.04 0.89 -0.14 1jy5A1 GLN 189 H -0.30 0.69 0.25 -0.55 8.47 8.56 1jy5A1 GLN 189 HA -0.09 0.13 0.61 -0.75 4.36 4.25 1jy5A1 GLN 189 HB2 -0.06 -0.07 0.09 -0.04 2.15 2.06 1jy5A1 GLN 189 HB3 -0.02 0.00 -0.18 -0.04 2.02 1.78 1jy5A1 GLN 189 HG2 -0.02 -0.12 -0.55 -0.04 2.40 1.67 1jy5A1 GLN 189 HG3 -0.15 0.16 -0.59 -0.04 2.39 1.77 1jy5A1 GLN 189 HE21 -0.15 -0.10 -0.13 -0.04 6.97 6.56 1jy5A1 GLN 189 HE22 -0.34 0.37 -0.11 -0.04 7.69 7.56 1jy5A1 GLU 190 H -0.10 0.09 0.12 -0.55 8.60 8.16 1jy5A1 GLU 190 HA -0.14 0.06 0.63 -0.75 4.29 4.09 1jy5A1 GLU 190 HB2 -0.10 -0.04 0.06 -0.04 2.09 1.98 1jy5A1 GLU 190 HB3 -0.09 0.12 0.08 -0.04 1.99 2.05 1jy5A1 GLU 190 HG2 -0.08 -0.02 0.07 -0.04 2.34 2.27 1jy5A1 GLU 190 HG3 -0.06 -0.00 0.05 -0.04 2.34 2.28 1jy5A1 CYS 191 H -0.13 0.19 0.17 -0.55 8.50 8.18 1jy5A1 CYS 191 HA -0.32 0.09 0.54 -0.75 4.58 4.13 1jy5A1 CYS 191 HB2 -0.08 0.03 -0.01 -0.04 2.97 2.88 1jy5A1 CYS 191 HB3 -0.05 0.06 0.01 -0.04 2.97 2.94 1jy5A1 PRO 192 HA -0.06 -0.01 0.38 -0.51 4.44 4.24 1jy5A1 PRO 192 HB2 0.08 0.02 -0.05 -0.04 2.28 2.29 1jy5A1 PRO 192 HB3 0.05 0.11 0.10 -0.04 2.02 2.25 1jy5A1 PRO 192 HG2 0.25 0.05 0.02 -0.04 2.03 2.31 1jy5A1 PRO 192 HG3 -0.11 -0.00 0.05 -0.04 2.03 1.94 1jy5A1 PRO 192 HD2 0.01 0.08 0.09 -0.04 3.68 3.81 1jy5A1 PRO 192 HD3 -0.67 0.11 0.11 -0.04 3.65 3.15 1jy5A1 SER 193 H -0.01 0.04 0.14 -0.55 8.46 8.08 1jy5A1 SER 193 HA -0.01 0.05 0.39 -0.75 4.49 4.16 1jy5A1 SER 193 HB2 0.01 -0.02 0.10 -0.04 3.95 3.99 1jy5A1 SER 193 HB3 0.00 -0.01 -0.02 -0.04 3.93 3.86 1jy5A1 THR 194 H 0.00 0.23 0.20 -0.55 8.28 8.17 1jy5A1 THR 194 HA 0.03 0.11 0.74 -0.75 4.39 4.51 1jy5A1 THR 194 HB 0.02 -0.01 -0.10 -0.04 4.32 4.19 1jy5A1 THR 194 HG23 0.06 -0.00 0.02 -0.04 1.22 1.25 1jy5A1 ALA 195 H 0.03 0.12 0.11 -0.55 8.40 8.11 1jy5A1 ALA 195 HA 0.01 0.03 0.55 -0.75 4.34 4.17 1jy5A1 ALA 195 HB3 0.02 0.01 0.08 -0.04 1.41 1.48 1jy5A1 SER 196 H 0.00 0.06 0.18 -0.55 8.46 8.16 1jy5A1 SER 196 HA 0.00 0.07 0.50 -0.75 4.49 4.31 1jy5A1 SER 196 HB2 -0.00 -0.00 0.09 -0.04 3.95 3.99 1jy5A1 SER 196 HB3 -0.00 0.00 0.06 -0.04 3.93 3.95 1jy5A1 THR 197 H 0.01 -0.03 0.27 -0.55 8.28 7.98 1jy5A1 THR 197 HA 0.01 0.21 0.87 -0.75 4.39 4.72 1jy5A1 THR 197 HB 0.02 -0.03 0.09 -0.04 4.32 4.36 1jy5A1 THR 197 HG23 0.03 0.05 -0.17 -0.04 1.22 1.08 1jy5A1 CYS 198 H 0.00 -0.10 0.15 -0.55 8.50 8.01 1jy5A1 CYS 198 HA 0.00 0.11 0.52 -0.75 4.58 4.46 1jy5A1 CYS 198 HB2 -0.01 -0.07 0.01 -0.04 2.97 2.86 1jy5A1 CYS 198 HB3 -0.01 0.17 -0.10 -0.04 2.97 2.98 1jy5A1 PRO 199 HA 0.00 0.07 0.42 -0.51 4.44 4.41 1jy5A1 PRO 199 HB2 -0.00 0.24 0.05 -0.04 2.28 2.53 1jy5A1 PRO 199 HB3 -0.00 -0.02 0.16 -0.04 2.02 2.12 1jy5A1 PRO 199 HG2 -0.00 0.12 0.12 -0.04 2.03 2.23 1jy5A1 PRO 199 HG3 0.00 0.07 0.06 -0.04 2.03 2.12 1jy5A1 PRO 199 HD2 -0.00 0.09 0.03 -0.04 3.68 3.75 1jy5A1 PRO 199 HD3 0.00 0.10 0.10 -0.04 3.65 3.81 1jy5A1 SER 200 H -0.00 0.13 0.15 -0.55 8.46 8.20 1jy5A1 SER 200 HA -0.00 0.03 0.40 -0.75 4.49 4.17 1jy5A1 SER 200 HB2 0.00 0.03 0.14 -0.04 3.95 4.09 1jy5A1 SER 200 HB3 0.00 0.01 0.10 -0.04 3.93 4.00 1jy5A1 LEU 201 H -0.00 0.10 -0.16 -0.55 8.37 7.76 1jy5A1 LEU 201 HA 0.02 0.22 0.93 -0.75 4.35 4.77 1jy5A1 LEU 201 HB2 -0.01 -0.03 0.05 -0.04 1.64 1.61 1jy5A1 LEU 201 HB3 -0.01 0.06 -0.10 -0.04 1.64 1.55 1jy5A1 LEU 201 HG 0.00 -0.11 -0.20 -0.04 1.64 1.29 1jy5A1 LEU 201 HD13 -0.01 0.01 -0.06 -0.04 0.93 0.82 1jy5A1 LEU 201 HD23 0.01 0.03 -0.20 -0.04 0.89 0.69 1jy5A1 VAL 202 H 0.03 0.78 0.32 -0.55 8.24 8.83 1jy5A1 VAL 202 HA -0.01 0.41 1.02 -0.75 4.13 4.80 1jy5A1 VAL 202 HB -0.04 -0.07 0.07 -0.04 2.12 2.04 1jy5A1 VAL 202 HG13 -0.02 -0.01 -0.34 -0.04 0.97 0.56 1jy5A1 VAL 202 HG23 -0.01 -0.02 -0.21 -0.04 0.95 0.68 1jy5A1 SER 203 H -0.03 0.30 0.44 -0.55 8.46 8.63 1jy5A1 SER 203 HA 0.06 0.18 1.00 -0.75 4.49 4.97 1jy5A1 SER 203 HB2 -0.01 0.08 0.07 -0.04 3.95 4.06 1jy5A1 SER 203 HB3 -0.03 0.07 -0.07 -0.04 3.93 3.85 1jy5A1 LEU 204 H 0.08 0.27 0.05 -0.55 8.37 8.23 1jy5A1 LEU 204 HA -0.69 0.15 0.83 -0.75 4.35 3.89 1jy5A1 LEU 204 HB2 -0.04 0.12 0.04 -0.04 1.64 1.72 1jy5A1 LEU 204 HB3 -0.91 -0.01 -0.00 -0.04 1.64 0.68 1jy5A1 LEU 204 HG -0.28 -0.09 -0.40 -0.04 1.64 0.82 1jy5A1 LEU 204 HD13 -0.46 0.01 -0.27 -0.04 0.93 0.17 1jy5A1 LEU 204 HD23 -1.37 0.01 -0.08 -0.04 0.89 -0.58 1jy5A1 PRO 205 HA 0.15 0.11 0.30 -0.51 4.44 4.49 1jy5A1 PRO 205 HB2 0.12 0.23 -0.16 -0.04 2.28 2.43 1jy5A1 PRO 205 HB3 0.08 0.01 0.03 -0.04 2.02 2.10 1jy5A1 PRO 205 HG2 0.30 -0.09 -0.42 -0.04 2.03 1.78 1jy5A1 PRO 205 HG3 0.11 0.03 -0.12 -0.04 2.03 2.00 1jy5A1 PRO 205 HD2 -0.06 0.17 -0.02 -0.04 3.68 3.73 1jy5A1 PRO 205 HD3 0.02 0.05 -0.25 -0.04 3.65 3.44 1jy5A1 ILE 206 H 0.11 0.09 0.05 -0.55 8.25 7.95 1jy5A1 ILE 206 HA 0.07 0.04 0.68 -0.75 4.18 4.21 1jy5A1 ILE 206 HB 0.05 0.05 0.05 -0.04 1.89 1.99 1jy5A1 ILE 206 HG12 0.11 0.03 -0.13 -0.04 1.49 1.47 1jy5A1 ILE 206 HG13 0.12 -0.16 -0.20 -0.04 1.21 0.93 1jy5A1 ILE 206 HG23 0.02 0.04 0.05 -0.04 0.93 0.99 1jy5A1 ILE 206 HD13 0.06 0.03 -0.08 -0.04 0.88 0.85 1jy5A1 LYS 207 H -0.05 0.03 0.11 -0.55 8.42 7.96 1jy5A1 LYS 207 HA -0.03 0.15 0.38 -0.75 4.32 4.06 1jy5A1 LYS 207 HB2 -0.04 0.03 0.02 -0.04 1.87 1.84 1jy5A1 LYS 207 HB3 -0.01 0.05 0.05 -0.04 1.79 1.83 1jy5A1 LYS 207 HG2 -0.09 0.08 -0.20 -0.04 1.46 1.21 1jy5A1 LYS 207 HG3 -0.15 -0.17 -0.13 -0.04 1.46 0.98 1jy5A1 LYS 207 HD2 0.02 0.05 -0.08 -0.04 1.69 1.64 1jy5A1 LYS 207 HD3 0.03 -0.06 -0.15 -0.04 1.68 1.45 1jy5A1 LYS 207 HE2 -0.01 0.05 -0.12 -0.04 2.99 2.87 1jy5A1 LYS 207 HE3 -0.08 -0.12 -0.26 -0.04 2.99 2.49 1jy5A1 ASN 208 H 0.00 0.18 0.10 -0.55 8.53 8.27 1jy5A1 ASN 208 HA 0.01 0.06 0.22 -0.75 4.76 4.30 1jy5A1 ASN 208 HB2 0.01 0.15 0.01 -0.04 2.88 3.01 1jy5A1 ASN 208 HB3 0.01 -0.05 0.06 -0.04 2.79 2.76 1jy5A1 ASN 208 HD21 -0.00 0.02 -0.14 -0.04 7.03 6.86 1jy5A1 ASN 208 HD22 -0.00 0.05 -0.24 -0.04 7.74 7.50