============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TRP 4 1.040 -5.570 4.968 3.338 -99.200 -91.000 TRP6 4 1.020 -4.917 3.937 1.319 -99.200 -91.000 TYR 5 0.840 -8.026 8.963 5.349 -99.200 -91.000 PHE 9 1.000 -1.546 1.614 7.922 -99.200 -91.000 TYR 27 0.840 3.963 -5.013 12.892 -99.200 -91.000 TRP 32 1.040 7.430 -4.740 8.900 -99.200 -91.000 TRP6 32 1.020 6.542 -2.561 8.756 -99.200 -91.000 HIS 33 0.900 1.897 -10.466 5.490 -99.200 -91.000 TRP 40 1.040 -9.298 -1.651 -0.019 -99.200 -91.000 TRP6 40 1.020 -7.067 -0.883 -0.031 -99.200 -91.000 TRP 47 1.040 -7.507 3.394 -7.900 -99.200 -91.000 TRP6 47 1.020 -9.697 3.027 -8.695 -99.200 -91.000 PHE 71 1.000 6.953 2.657 -7.249 -99.200 -91.000 TYR 75 0.840 4.690 -11.044 -10.836 -99.200 -91.000 TYR 84 0.840 -11.359 -9.539 1.708 -99.200 -91.000 PHE 90 1.000 -3.627 -0.705 3.848 -99.200 -91.000 HIS 95 0.900 -1.270 -15.820 3.552 -99.200 -91.000 HIS 102 0.900 -0.831 -6.426 -11.992 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jp0A44 ARG 25 HA -0.00 -0.14 0.19 -0.75 4.34 3.64 2jp0A44 ARG 25 HB2 -0.00 0.03 0.03 -0.04 1.90 1.92 2jp0A44 ARG 25 HB3 0.02 0.03 0.06 -0.04 1.80 1.87 2jp0A44 ARG 25 HG2 0.01 -0.15 -0.28 -0.04 1.67 1.21 2jp0A44 ARG 25 HG3 -0.02 -0.03 -0.06 -0.04 1.67 1.52 2jp0A44 ARG 25 HD2 -0.00 -0.03 -0.07 -0.04 3.22 3.08 2jp0A44 ARG 25 HD3 -0.01 0.04 -0.03 -0.04 3.22 3.18 2jp0A44 LEU 26 H 0.01 0.02 -0.04 -0.55 8.37 7.81 2jp0A44 LEU 26 HA 0.15 0.26 0.79 -0.75 4.35 4.80 2jp0A44 LEU 26 HB2 0.15 -0.17 -0.14 -0.04 1.64 1.44 2jp0A44 LEU 26 HB3 0.37 0.05 0.06 -0.04 1.64 2.08 2jp0A44 LEU 26 HG 0.07 0.00 -0.34 -0.04 1.64 1.34 2jp0A44 LEU 26 HD13 0.07 0.03 -0.03 -0.04 0.93 0.96 2jp0A44 LEU 26 HD23 0.14 0.07 0.04 -0.04 0.89 1.11 2jp0A44 SER 27 H -0.02 0.21 -0.06 -0.55 8.46 8.05 2jp0A44 SER 27 HA -0.31 0.58 0.98 -0.75 4.49 4.98 2jp0A44 SER 27 HB2 -0.10 -0.00 -0.10 -0.04 3.95 3.71 2jp0A44 SER 27 HB3 0.03 -0.02 -0.01 -0.04 3.93 3.89 2jp0A44 TRP 28 H -0.48 0.35 0.22 -0.55 7.97 7.52 2jp0A44 TRP 28 HA -0.48 0.20 0.52 -0.75 4.62 4.10 2jp0A44 TRP 28 HB2 -0.12 -0.08 0.20 -0.04 3.23 3.19 2jp0A44 TRP 28 HB3 -0.07 0.03 0.09 -0.04 3.23 3.24 2jp0A44 TRP 28 HD1 -0.16 -0.04 -0.17 -0.04 7.22 6.81 2jp0A44 TRP 28 HE1 -0.03 0.02 -0.08 -0.04 10.20 10.08 2jp0A44 TRP 28 HE3 0.32 0.03 -0.03 -0.04 7.59 7.87 2jp0A44 TRP 28 HZ2 -0.42 0.01 -0.12 -0.04 7.44 6.86 2jp0A44 TRP 28 HZ3 0.35 0.02 -0.06 -0.04 7.13 7.40 2jp0A44 TRP 28 HH2 -0.12 0.03 -0.06 -0.04 7.19 7.00 2jp0A44 TYR 29 H 0.25 -0.07 -0.83 -0.55 8.29 7.09 2jp0A44 TYR 29 HA 0.10 0.19 0.79 -0.75 4.56 4.88 2jp0A44 TYR 29 HB2 0.07 -0.06 -0.03 -0.04 3.06 2.99 2jp0A44 TYR 29 HB3 0.05 0.03 0.07 -0.04 2.98 3.09 2jp0A44 TYR 29 HD2 0.17 -0.06 -0.02 -0.04 7.15 7.20 2jp0A44 TYR 29 HE2 0.11 -0.03 0.01 -0.04 6.85 6.91 2jp0A44 ASP 30 H 0.12 0.38 -0.14 -0.55 8.40 8.21 2jp0A44 ASP 30 HA 0.11 0.18 0.72 -0.75 4.63 4.89 2jp0A44 ASP 30 HB2 0.16 0.17 0.17 -0.04 2.71 3.17 2jp0A44 ASP 30 HB3 0.13 -0.05 -0.02 -0.04 2.70 2.72 2jp0A44 PRO 31 HA 0.09 0.11 0.27 -0.51 4.44 4.40 2jp0A44 PRO 31 HB2 0.06 0.03 -0.04 -0.04 2.28 2.29 2jp0A44 PRO 31 HB3 0.05 0.04 0.09 -0.04 2.02 2.17 2jp0A44 PRO 31 HG2 0.05 0.02 0.07 -0.04 2.03 2.14 2jp0A44 PRO 31 HG3 0.07 0.08 0.08 -0.04 2.03 2.21 2jp0A44 PRO 31 HD2 0.08 0.06 0.18 -0.04 3.68 3.96 2jp0A44 PRO 31 HD3 0.09 0.27 0.35 -0.04 3.65 4.32 2jp0A44 ASP 32 H 0.11 0.03 -0.49 -0.55 8.40 7.51 2jp0A44 ASP 32 HA 0.06 0.25 0.77 -0.75 4.63 4.96 2jp0A44 ASP 32 HB2 0.07 -0.03 0.01 -0.04 2.71 2.72 2jp0A44 ASP 32 HB3 0.04 0.01 0.14 -0.04 2.70 2.85 2jp0A44 PHE 33 H 0.24 0.40 -0.42 -0.55 8.34 8.01 2jp0A44 PHE 33 HA 0.05 0.02 0.55 -0.75 4.62 4.48 2jp0A44 PHE 33 HB2 0.10 0.02 0.09 -0.04 3.15 3.32 2jp0A44 PHE 33 HB3 0.10 0.06 0.07 -0.04 3.06 3.24 2jp0A44 PHE 33 HD2 0.10 -0.02 -0.13 -0.04 7.28 7.19 2jp0A44 PHE 33 HE2 0.00 -0.02 -0.12 -0.04 7.38 7.20 2jp0A44 PHE 33 HZ -0.95 -0.06 -0.12 -0.04 7.32 6.16 2jp0A44 GLN 34 H -0.31 0.16 0.18 -0.55 8.47 7.95 2jp0A44 GLN 34 HA -0.14 0.17 0.70 -0.75 4.36 4.33 2jp0A44 GLN 34 HB2 -0.28 -0.02 0.22 -0.04 2.15 2.03 2jp0A44 GLN 34 HB3 -0.26 -0.01 0.02 -0.04 2.02 1.73 2jp0A44 GLN 34 HG2 -0.10 0.15 0.04 -0.04 2.40 2.45 2jp0A44 GLN 34 HG3 -0.24 -0.04 0.01 -0.04 2.39 2.09 2jp0A44 GLN 34 HE21 -0.02 -0.01 -0.08 -0.04 6.97 6.81 2jp0A44 GLN 34 HE22 -0.03 0.10 -0.07 -0.04 7.69 7.64 2jp0A44 ALA 35 H -0.06 0.36 0.23 -0.55 8.40 8.39 2jp0A44 ALA 35 HA 0.26 0.10 0.85 -0.75 4.34 4.79 2jp0A44 ALA 35 HB3 -0.19 0.00 -0.11 -0.04 1.41 1.07 2jp0A44 ARG 36 H 0.15 0.85 0.39 -0.55 8.46 9.30 2jp0A44 ARG 36 HA -0.05 0.17 0.75 -0.75 4.34 4.45 2jp0A44 ARG 36 HB2 -0.29 0.05 0.05 -0.04 1.90 1.67 2jp0A44 ARG 36 HB3 -0.48 0.02 -0.16 -0.04 1.80 1.14 2jp0A44 ARG 36 HG2 -0.84 -0.00 -0.10 -0.04 1.67 0.68 2jp0A44 ARG 36 HG3 -0.24 -0.08 -0.24 -0.04 1.67 1.07 2jp0A44 ARG 36 HD2 -0.48 -0.07 -0.17 -0.04 3.22 2.46 2jp0A44 ARG 36 HD3 -0.38 0.06 -0.19 -0.04 3.22 2.67 2jp0A44 LEU 37 H -0.08 0.26 0.15 -0.55 8.37 8.15 2jp0A44 LEU 37 HA -0.07 0.30 0.96 -0.75 4.35 4.79 2jp0A44 LEU 37 HB2 -0.07 0.24 -0.03 -0.04 1.64 1.73 2jp0A44 LEU 37 HB3 -0.12 -0.05 -0.31 -0.04 1.64 1.12 2jp0A44 LEU 37 HG -0.02 -0.04 -0.26 -0.04 1.64 1.28 2jp0A44 LEU 37 HD13 -0.04 0.03 -0.25 -0.04 0.93 0.62 2jp0A44 LEU 37 HD23 -0.03 0.01 -0.15 -0.04 0.89 0.67 2jp0A44 THR 38 H -0.11 0.39 0.13 -0.55 8.28 8.14 2jp0A44 THR 38 HA -0.11 0.03 0.31 -0.75 4.39 3.87 2jp0A44 THR 38 HB -0.04 0.07 -0.05 -0.04 4.32 4.25 2jp0A44 THR 38 HG23 -0.05 0.06 0.01 -0.04 1.22 1.20 2jp0A44 ARG 39 H -0.08 0.12 0.10 -0.55 8.46 8.04 2jp0A44 ARG 39 HA -0.05 0.09 0.42 -0.75 4.34 4.04 2jp0A44 ARG 39 HB2 -0.05 -0.02 0.19 -0.04 1.90 1.98 2jp0A44 ARG 39 HB3 -0.04 0.03 0.04 -0.04 1.80 1.79 2jp0A44 ARG 39 HG2 -0.06 0.02 -0.00 -0.04 1.67 1.58 2jp0A44 ARG 39 HG3 -0.09 0.01 0.06 -0.04 1.67 1.61 2jp0A44 ARG 39 HD2 -0.05 0.01 0.01 -0.04 3.22 3.14 2jp0A44 ARG 39 HD3 -0.08 0.02 0.01 -0.04 3.22 3.13 2jp0A44 SER 40 H -0.03 0.62 0.32 -0.55 8.46 8.83 2jp0A44 SER 40 HA 0.03 0.11 0.65 -0.75 4.49 4.53 2jp0A44 SER 40 HB2 0.12 -0.02 0.02 -0.04 3.95 4.02 2jp0A44 SER 40 HB3 0.05 -0.09 0.06 -0.04 3.93 3.90 2jp0A44 ASN 41 H 0.01 0.06 0.16 -0.55 8.53 8.21 2jp0A44 ASN 41 HA 0.01 0.12 0.52 -0.75 4.76 4.67 2jp0A44 ASN 41 HB2 0.04 0.16 -0.18 -0.04 2.88 2.86 2jp0A44 ASN 41 HB3 0.04 -0.05 -0.09 -0.04 2.79 2.65 2jp0A44 ASN 41 HD21 0.02 0.07 0.08 -0.04 7.03 7.16 2jp0A44 ASN 41 HD22 0.01 -0.02 0.02 -0.04 7.74 7.71 2jp0A44 SER 42 H 0.01 0.19 0.28 -0.55 8.46 8.39 2jp0A44 SER 42 HA -0.01 0.22 0.72 -0.75 4.49 4.66 2jp0A44 SER 42 HB2 0.01 0.14 -0.02 -0.04 3.95 4.03 2jp0A44 SER 42 HB3 0.01 0.01 0.05 -0.04 3.93 3.95 2jp0A44 LYS 43 H -0.02 0.24 0.14 -0.55 8.42 8.22 2jp0A44 LYS 43 HA -0.05 0.18 0.39 -0.75 4.32 4.08 2jp0A44 LYS 43 HB2 -0.05 0.04 0.17 -0.04 1.87 1.99 2jp0A44 LYS 43 HB3 -0.04 -0.02 0.12 -0.04 1.79 1.81 2jp0A44 LYS 43 HG2 -0.03 0.04 -0.25 -0.04 1.46 1.18 2jp0A44 LYS 43 HG3 -0.03 0.06 0.04 -0.04 1.46 1.49 2jp0A44 LYS 43 HD2 -0.02 -0.02 0.07 -0.04 1.69 1.68 2jp0A44 LYS 43 HD3 -0.02 -0.21 0.05 -0.04 1.68 1.46 2jp0A44 LYS 43 HE2 -0.01 0.13 -0.07 -0.04 2.99 3.00 2jp0A44 LYS 43 HE3 -0.02 0.05 0.03 -0.04 2.99 3.02 2jp0A44 CYS 44 H -0.02 -0.05 -0.73 -0.55 8.50 7.15 2jp0A44 CYS 44 HA -0.03 0.24 0.81 -0.75 4.58 4.85 2jp0A44 CYS 44 HB2 -0.01 -0.03 -0.05 -0.04 2.97 2.84 2jp0A44 CYS 44 HB3 -0.01 -0.07 0.05 -0.04 2.97 2.89 2jp0A44 GLN 45 H -0.06 0.43 -0.20 -0.55 8.47 8.10 2jp0A44 GLN 45 HA -0.12 0.40 0.70 -0.75 4.36 4.58 2jp0A44 GLN 45 HB2 0.06 -0.01 0.10 -0.04 2.15 2.27 2jp0A44 GLN 45 HB3 0.02 0.09 0.07 -0.04 2.02 2.16 2jp0A44 GLN 45 HG2 0.01 -0.12 -0.01 -0.04 2.40 2.23 2jp0A44 GLN 45 HG3 0.05 -0.04 0.05 -0.04 2.39 2.40 2jp0A44 GLN 45 HE21 0.07 -0.11 -0.05 -0.04 6.97 6.84 2jp0A44 GLN 45 HE22 0.06 0.05 -0.06 -0.04 7.69 7.70 2jp0A44 GLY 46 H -0.57 0.43 0.25 -0.55 8.43 8.00 2jp0A44 GLY 46 HA2 -1.01 0.02 0.27 -0.51 4.01 2.77 2jp0A44 GLY 46 HA3 -0.30 0.24 0.78 -0.51 4.01 4.21 2jp0A44 GLN 47 H -0.17 0.11 0.17 -0.55 8.47 8.03 2jp0A44 GLN 47 HA -0.06 0.20 0.65 -0.75 4.36 4.39 2jp0A44 GLN 47 HB2 -0.01 -0.04 0.07 -0.04 2.15 2.13 2jp0A44 GLN 47 HB3 0.03 0.09 0.01 -0.04 2.02 2.11 2jp0A44 GLN 47 HG2 0.07 -0.04 -0.04 -0.04 2.40 2.34 2jp0A44 GLN 47 HG3 0.12 0.01 -0.09 -0.04 2.39 2.40 2jp0A44 GLN 47 HE21 0.04 0.01 -0.04 -0.04 6.97 6.94 2jp0A44 GLN 47 HE22 0.07 0.07 -0.04 -0.04 7.69 7.75 2jp0A44 LEU 48 H 0.06 0.73 0.45 -0.55 8.37 9.06 2jp0A44 LEU 48 HA 0.04 0.21 0.82 -0.75 4.35 4.66 2jp0A44 LEU 48 HB2 0.16 -0.04 0.04 -0.04 1.64 1.75 2jp0A44 LEU 48 HB3 0.20 -0.03 0.22 -0.04 1.64 1.99 2jp0A44 LEU 48 HG 0.11 -0.01 -0.25 -0.04 1.64 1.45 2jp0A44 LEU 48 HD13 0.15 0.04 -0.08 -0.04 0.93 1.00 2jp0A44 LEU 48 HD23 0.47 -0.02 -0.07 -0.04 0.89 1.23 2jp0A44 GLU 49 H 0.04 0.74 0.38 -0.55 8.60 9.21 2jp0A44 GLU 49 HA 0.13 0.27 1.12 -0.75 4.29 5.05 2jp0A44 GLU 49 HB2 -0.03 0.02 0.04 -0.04 2.09 2.08 2jp0A44 GLU 49 HB3 0.18 0.01 -0.12 -0.04 1.99 2.01 2jp0A44 GLU 49 HG2 0.07 -0.01 -0.27 -0.04 2.34 2.09 2jp0A44 GLU 49 HG3 0.01 -0.07 -0.37 -0.04 2.34 1.87 2jp0A44 VAL 50 H 0.17 0.68 0.36 -0.55 8.24 8.89 2jp0A44 VAL 50 HA 0.06 0.17 1.06 -0.75 4.13 4.66 2jp0A44 VAL 50 HB -0.19 0.10 0.04 -0.04 2.12 2.02 2jp0A44 VAL 50 HG13 -0.42 -0.02 -0.17 -0.04 0.97 0.32 2jp0A44 VAL 50 HG23 0.03 0.01 -0.10 -0.04 0.95 0.84 2jp0A44 TYR 51 H -0.33 0.64 0.30 -0.55 8.29 8.35 2jp0A44 TYR 51 HA -0.77 0.08 0.67 -0.75 4.56 3.78 2jp0A44 TYR 51 HB2 -2.14 -0.05 -0.06 -0.04 3.06 0.78 2jp0A44 TYR 51 HB3 -0.70 0.03 0.19 -0.04 2.98 2.45 2jp0A44 TYR 51 HD2 -1.19 -0.06 -0.13 -0.04 7.15 5.73 2jp0A44 TYR 51 HE2 -0.26 -0.05 -0.06 -0.04 6.85 6.43 2jp0A44 LEU 52 H -0.48 0.76 0.19 -0.55 8.37 8.29 2jp0A44 LEU 52 HA -0.22 0.22 0.86 -0.75 4.35 4.46 2jp0A44 LEU 52 HB2 -0.10 0.08 -0.01 -0.04 1.64 1.57 2jp0A44 LEU 52 HB3 -0.16 -0.15 0.15 -0.04 1.64 1.44 2jp0A44 LEU 52 HG -0.03 0.04 -0.23 -0.04 1.64 1.38 2jp0A44 LEU 52 HD13 -0.21 -0.01 -0.11 -0.04 0.93 0.55 2jp0A44 LEU 52 HD23 0.01 0.02 -0.08 -0.04 0.89 0.80 2jp0A44 LYS 53 H -0.18 0.18 0.14 -0.55 8.42 8.01 2jp0A44 LYS 53 HA -0.20 0.11 0.43 -0.75 4.32 3.90 2jp0A44 LYS 53 HB2 -0.10 0.03 0.14 -0.04 1.87 1.91 2jp0A44 LYS 53 HB3 -0.12 -0.03 0.12 -0.04 1.79 1.73 2jp0A44 LYS 53 HG2 -0.08 0.02 -0.17 -0.04 1.46 1.19 2jp0A44 LYS 53 HG3 -0.07 0.01 0.07 -0.04 1.46 1.43 2jp0A44 LYS 53 HD2 -0.05 0.01 0.03 -0.04 1.69 1.63 2jp0A44 LYS 53 HD3 -0.07 -0.01 -0.01 -0.04 1.68 1.56 2jp0A44 LYS 53 HE2 -0.04 -0.00 -0.03 -0.04 2.99 2.88 2jp0A44 LYS 53 HE3 -0.04 0.00 0.01 -0.04 2.99 2.92 2jp0A44 ASP 54 H -0.16 0.04 -0.31 -0.55 8.40 7.42 2jp0A44 ASP 54 HA -0.09 0.18 0.66 -0.75 4.63 4.63 2jp0A44 ASP 54 HB2 0.00 -0.00 0.01 -0.04 2.71 2.68 2jp0A44 ASP 54 HB3 0.03 0.03 0.15 -0.04 2.70 2.87 2jp0A44 GLY 55 H -0.45 0.40 -0.59 -0.55 8.43 7.25 2jp0A44 GLY 55 HA2 -0.42 0.04 0.24 -0.51 4.01 3.35 2jp0A44 GLY 55 HA3 -0.13 0.17 0.63 -0.51 4.01 4.17 2jp0A44 TRP 56 H 0.12 0.09 0.14 -0.55 7.97 7.77 2jp0A44 TRP 56 HA 0.00 0.26 0.59 -0.75 4.62 4.71 2jp0A44 TRP 56 HB2 -0.04 -0.03 0.08 -0.04 3.23 3.19 2jp0A44 TRP 56 HB3 -0.02 -0.00 -0.11 -0.04 3.23 3.05 2jp0A44 TRP 56 HD1 0.06 -0.01 0.02 -0.04 7.22 7.24 2jp0A44 TRP 56 HE1 0.02 0.01 -0.06 -0.04 10.20 10.13 2jp0A44 TRP 56 HE3 -0.00 0.01 -0.62 -0.04 7.59 6.94 2jp0A44 TRP 56 HZ2 -0.13 0.01 -0.11 -0.04 7.44 7.17 2jp0A44 TRP 56 HZ3 -0.10 -0.06 -0.19 -0.04 7.13 6.74 2jp0A44 TRP 56 HH2 -0.12 0.04 -0.30 -0.04 7.19 6.78 2jp0A44 HIS 57 H 0.25 0.69 0.40 -0.55 8.41 9.20 2jp0A44 HIS 57 HA 0.09 0.19 0.92 -0.75 4.63 5.08 2jp0A44 HIS 57 HB2 0.01 -0.06 -0.01 -0.04 3.26 3.16 2jp0A44 HIS 57 HB3 0.04 0.05 -0.03 -0.04 3.20 3.21 2jp0A44 HIS 57 HD2 -0.12 0.07 -0.43 -0.04 6.97 6.45 2jp0A44 HIS 57 HE1 -0.03 0.07 0.01 -0.04 7.75 7.75 2jp0A44 MET 58 H 0.17 0.64 0.11 -0.55 8.47 8.85 2jp0A44 MET 58 HA 0.11 0.15 0.69 -0.75 4.52 4.72 2jp0A44 MET 58 HB2 0.09 -0.06 -0.07 -0.04 2.15 2.06 2jp0A44 MET 58 HB3 0.07 -0.01 -0.06 -0.04 2.03 1.99 2jp0A44 MET 58 HG2 0.05 0.02 -0.13 -0.04 2.63 2.53 2jp0A44 MET 58 HG3 0.07 0.04 -0.14 -0.04 2.56 2.49 2jp0A44 MET 58 HE3 0.04 -0.03 -0.08 -0.04 2.10 1.99 2jp0A44 VAL 59 H 0.12 0.75 0.45 -0.55 8.24 9.02 2jp0A44 VAL 59 HA 0.11 0.10 0.75 -0.75 4.13 4.34 2jp0A44 VAL 59 HB 0.23 0.00 0.27 -0.04 2.12 2.58 2jp0A44 VAL 59 HG13 0.29 -0.02 -0.07 -0.04 0.97 1.13 2jp0A44 VAL 59 HG23 0.22 0.03 -0.01 -0.04 0.95 1.15 2jp0A44 CYS 60 H 0.02 0.57 0.47 -0.55 8.50 9.00 2jp0A44 CYS 60 HA 0.06 0.15 0.95 -0.75 4.58 4.99 2jp0A44 CYS 60 HB2 0.01 0.08 0.05 -0.04 2.97 3.07 2jp0A44 CYS 60 HB3 -0.02 -0.04 0.15 -0.04 2.97 3.02 2jp0A44 SER 61 H 0.12 0.86 0.40 -0.55 8.46 9.29 2jp0A44 SER 61 HA 0.22 0.10 0.45 -0.75 4.49 4.50 2jp0A44 SER 61 HB2 0.23 0.09 0.19 -0.04 3.95 4.42 2jp0A44 SER 61 HB3 0.20 -0.06 -0.07 -0.04 3.93 3.97 2jp0A44 GLN 62 H 0.06 -0.00 -0.55 -0.55 8.47 7.43 2jp0A44 GLN 62 HA 0.13 0.11 0.75 -0.75 4.36 4.60 2jp0A44 GLN 62 HB2 0.01 -0.02 -0.02 -0.04 2.15 2.09 2jp0A44 GLN 62 HB3 0.05 0.01 0.09 -0.04 2.02 2.12 2jp0A44 GLN 62 HG2 0.07 -0.21 0.06 -0.04 2.40 2.28 2jp0A44 GLN 62 HG3 0.02 0.08 -0.03 -0.04 2.39 2.41 2jp0A44 GLN 62 HE21 0.05 0.56 0.13 -0.04 6.97 7.68 2jp0A44 GLN 62 HE22 0.25 -0.05 -0.05 -0.04 7.69 7.80 2jp0A44 SER 63 H -0.04 0.18 -0.37 -0.55 8.46 7.69 2jp0A44 SER 63 HA -0.34 0.20 0.74 -0.75 4.49 4.33 2jp0A44 SER 63 HB2 -0.84 0.04 0.19 -0.04 3.95 3.30 2jp0A44 SER 63 HB3 -1.84 -0.01 0.13 -0.04 3.93 2.17 2jp0A44 TRP 64 H -0.30 0.56 0.29 -0.55 7.97 7.98 2jp0A44 TRP 64 HA -0.00 -0.09 0.35 -0.75 4.62 4.12 2jp0A44 TRP 64 HB2 -0.08 0.21 0.13 -0.04 3.23 3.45 2jp0A44 TRP 64 HB3 -0.11 -0.05 -0.05 -0.04 3.23 2.98 2jp0A44 TRP 64 HD1 -0.14 -0.09 -0.56 -0.04 7.22 6.39 2jp0A44 TRP 64 HE1 -0.41 0.30 -0.16 -0.04 10.20 9.89 2jp0A44 TRP 64 HE3 -0.04 0.24 -0.09 -0.04 7.59 7.66 2jp0A44 TRP 64 HZ2 -1.45 0.08 -0.35 -0.04 7.44 5.69 2jp0A44 TRP 64 HZ3 0.04 0.04 -0.04 -0.04 7.13 7.13 2jp0A44 TRP 64 HH2 -1.01 0.05 -0.09 -0.04 7.19 6.10 2jp0A44 GLY 65 H 0.29 0.93 -0.51 -0.55 8.43 8.60 2jp0A44 GLY 65 HA2 0.20 0.08 0.40 -0.51 4.01 4.18 2jp0A44 GLY 65 HA3 0.35 0.01 0.24 -0.51 4.01 4.10 2jp0A44 ARG 66 H 0.21 0.14 0.05 -0.55 8.46 8.31 2jp0A44 ARG 66 HA 0.17 0.12 0.65 -0.75 4.34 4.52 2jp0A44 ARG 66 HB2 0.11 -0.01 0.21 -0.04 1.90 2.17 2jp0A44 ARG 66 HB3 0.10 -0.02 0.12 -0.04 1.80 1.95 2jp0A44 ARG 66 HG2 0.07 0.00 0.03 -0.04 1.67 1.74 2jp0A44 ARG 66 HG3 0.10 0.02 0.02 -0.04 1.67 1.77 2jp0A44 ARG 66 HD2 0.10 0.04 -0.27 -0.04 3.22 3.05 2jp0A44 ARG 66 HD3 0.09 -0.02 -0.01 -0.04 3.22 3.24 2jp0A44 SER 67 H 0.26 0.80 0.33 -0.55 8.46 9.30 2jp0A44 SER 67 HA 0.04 0.03 0.51 -0.75 4.49 4.32 2jp0A44 SER 67 HB2 0.31 -0.06 0.36 -0.04 3.95 4.51 2jp0A44 SER 67 HB3 0.33 0.02 0.22 -0.04 3.93 4.46 2jp0A44 SER 68 H -0.03 0.61 0.06 -0.55 8.46 8.55 2jp0A44 SER 68 HA -0.15 0.12 0.74 -0.75 4.49 4.44 2jp0A44 SER 68 HB2 -0.10 -0.00 0.08 -0.04 3.95 3.89 2jp0A44 SER 68 HB3 -0.04 -0.03 0.03 -0.04 3.93 3.85 2jp0A44 LYS 69 H -0.23 0.07 -0.01 -0.55 8.42 7.70 2jp0A44 LYS 69 HA -0.16 0.21 0.84 -0.75 4.32 4.45 2jp0A44 LYS 69 HB2 -0.41 -0.02 -0.01 -0.04 1.87 1.40 2jp0A44 LYS 69 HB3 -0.24 0.03 0.08 -0.04 1.79 1.62 2jp0A44 LYS 69 HG2 -0.13 0.07 -0.06 -0.04 1.46 1.30 2jp0A44 LYS 69 HG3 -0.15 -0.10 -0.26 -0.04 1.46 0.91 2jp0A44 LYS 69 HD2 -0.18 -0.01 -0.02 -0.04 1.69 1.44 2jp0A44 LYS 69 HD3 -0.14 0.02 -0.01 -0.04 1.68 1.51 2jp0A44 LYS 69 HE2 -0.07 -0.01 -0.01 -0.04 2.99 2.86 2jp0A44 LYS 69 HE3 -0.07 0.02 -0.02 -0.04 2.99 2.87 2jp0A44 GLN 70 H -0.16 0.12 0.13 -0.55 8.47 8.01 2jp0A44 GLN 70 HA -0.09 0.15 0.75 -0.75 4.36 4.42 2jp0A44 GLN 70 HB2 0.02 0.09 0.06 -0.04 2.15 2.29 2jp0A44 GLN 70 HB3 -0.02 0.01 0.05 -0.04 2.02 2.01 2jp0A44 GLN 70 HG2 -0.04 -0.02 -0.07 -0.04 2.40 2.23 2jp0A44 GLN 70 HG3 -0.01 0.02 -0.02 -0.04 2.39 2.34 2jp0A44 GLN 70 HE21 -0.03 0.03 0.01 -0.04 6.97 6.94 2jp0A44 GLN 70 HE22 -0.05 0.01 0.04 -0.04 7.69 7.65 2jp0A44 TRP 71 H 0.17 0.31 0.27 -0.55 7.97 8.18 2jp0A44 TRP 71 HA 0.04 0.12 0.70 -0.75 4.62 4.72 2jp0A44 TRP 71 HB2 0.06 0.03 0.06 -0.04 3.23 3.35 2jp0A44 TRP 71 HB3 0.05 -0.05 0.01 -0.04 3.23 3.20 2jp0A44 TRP 71 HD1 0.14 0.01 0.04 -0.04 7.22 7.36 2jp0A44 TRP 71 HE1 0.17 0.04 0.00 -0.04 10.20 10.37 2jp0A44 TRP 71 HE3 0.05 -0.05 -0.00 -0.04 7.59 7.55 2jp0A44 TRP 71 HZ2 0.11 -0.04 -0.21 -0.04 7.44 7.26 2jp0A44 TRP 71 HZ3 0.05 -0.00 -0.03 -0.04 7.13 7.10 2jp0A44 TRP 71 HH2 0.07 -0.01 -0.06 -0.04 7.19 7.14 2jp0A44 GLU 72 H 0.25 0.18 0.12 -0.55 8.60 8.60 2jp0A44 GLU 72 HA 0.09 0.19 0.52 -0.75 4.29 4.33 2jp0A44 GLU 72 HB2 0.07 0.03 0.10 -0.04 2.09 2.25 2jp0A44 GLU 72 HB3 0.09 -0.01 0.11 -0.04 1.99 2.14 2jp0A44 GLU 72 HG2 0.04 -0.01 0.17 -0.04 2.34 2.51 2jp0A44 GLU 72 HG3 0.04 0.04 0.09 -0.04 2.34 2.47 2jp0A44 ASP 73 H 0.21 0.05 -0.95 -0.55 8.40 7.15 2jp0A44 ASP 73 HA 0.04 0.22 0.73 -0.75 4.63 4.86 2jp0A44 ASP 73 HB2 0.06 0.02 -0.12 -0.04 2.71 2.63 2jp0A44 ASP 73 HB3 0.02 -0.03 0.11 -0.04 2.70 2.76 2jp0A44 PRO 74 HA -0.01 0.10 0.34 -0.51 4.44 4.36 2jp0A44 PRO 74 HB2 -0.01 -0.02 -0.39 -0.04 2.28 1.82 2jp0A44 PRO 74 HB3 0.05 0.01 -0.09 -0.04 2.02 1.96 2jp0A44 PRO 74 HG2 -0.01 0.17 -0.16 -0.04 2.03 2.00 2jp0A44 PRO 74 HG3 0.03 0.19 -0.11 -0.04 2.03 2.10 2jp0A44 PRO 74 HD2 0.01 0.09 0.00 -0.04 3.68 3.74 2jp0A44 PRO 74 HD3 0.05 0.14 -0.39 -0.04 3.65 3.40 2jp0A44 SER 75 H -0.06 0.20 -0.28 -0.55 8.46 7.77 2jp0A44 SER 75 HA -0.15 0.10 0.31 -0.75 4.49 4.00 2jp0A44 SER 75 HB2 -0.05 0.03 0.02 -0.04 3.95 3.90 2jp0A44 SER 75 HB3 -0.07 -0.01 0.16 -0.04 3.93 3.96 2jp0A44 GLN 76 H -0.28 0.23 -1.12 -0.55 8.47 6.75 2jp0A44 GLN 76 HA -0.21 0.14 0.58 -0.75 4.36 4.12 2jp0A44 GLN 76 HB2 -0.60 0.04 -0.01 -0.04 2.15 1.53 2jp0A44 GLN 76 HB3 -0.25 -0.04 0.01 -0.04 2.02 1.70 2jp0A44 GLN 76 HG2 -0.11 0.08 -0.12 -0.04 2.40 2.21 2jp0A44 GLN 76 HG3 -0.07 -0.00 -0.01 -0.04 2.39 2.26 2jp0A44 GLN 76 HE21 -0.02 -0.00 -0.10 -0.04 6.97 6.81 2jp0A44 GLN 76 HE22 0.01 0.00 -0.06 -0.04 7.69 7.60 2jp0A44 ALA 77 H -0.61 0.34 -0.14 -0.55 8.40 7.44 2jp0A44 ALA 77 HA -0.99 0.25 0.80 -0.75 4.34 3.64 2jp0A44 ALA 77 HB3 -0.65 0.02 0.08 -0.04 1.41 0.81 2jp0A44 SER 78 H -0.42 0.33 -0.49 -0.55 8.46 7.33 2jp0A44 SER 78 HA -0.14 0.07 0.37 -0.75 4.49 4.03 2jp0A44 SER 78 HB2 -0.16 0.04 0.06 -0.04 3.95 3.85 2jp0A44 SER 78 HB3 -0.09 0.02 0.02 -0.04 3.93 3.85 2jp0A44 LYS 79 H -0.24 0.20 -0.16 -0.55 8.42 7.67 2jp0A44 LYS 79 HA -0.03 0.07 0.34 -0.75 4.32 3.95 2jp0A44 LYS 79 HB2 -0.07 0.31 0.06 -0.04 1.87 2.14 2jp0A44 LYS 79 HB3 0.04 0.05 -0.11 -0.04 1.79 1.73 2jp0A44 LYS 79 HG2 -0.09 -0.07 0.02 -0.04 1.46 1.28 2jp0A44 LYS 79 HG3 0.02 0.06 -0.10 -0.04 1.46 1.39 2jp0A44 LYS 79 HD2 0.03 0.03 -0.05 -0.04 1.69 1.67 2jp0A44 LYS 79 HD3 -0.01 -0.04 -0.04 -0.04 1.68 1.55 2jp0A44 LYS 79 HE2 0.05 0.04 -0.02 -0.04 2.99 3.01 2jp0A44 LYS 79 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 2jp0A44 VAL 80 H -0.06 0.15 -0.47 -0.55 8.24 7.31 2jp0A44 VAL 80 HA 0.11 0.13 0.43 -0.75 4.13 4.04 2jp0A44 VAL 80 HB 0.01 0.16 0.12 -0.04 2.12 2.37 2jp0A44 VAL 80 HG13 0.09 -0.00 -0.19 -0.04 0.97 0.83 2jp0A44 VAL 80 HG23 0.29 -0.01 0.00 -0.04 0.95 1.19 2jp0A44 CYS 81 H -0.04 0.34 -0.10 -0.55 8.50 8.15 2jp0A44 CYS 81 HA -0.01 -0.00 0.32 -0.75 4.58 4.13 2jp0A44 CYS 81 HB2 -0.05 0.12 0.07 -0.04 2.97 3.07 2jp0A44 CYS 81 HB3 -0.03 0.14 -0.11 -0.04 2.97 2.93 2jp0A44 GLN 82 H -0.02 0.42 -0.33 -0.55 8.47 8.00 2jp0A44 GLN 82 HA -0.01 0.09 0.46 -0.75 4.36 4.15 2jp0A44 GLN 82 HB2 -0.01 -0.01 0.03 -0.04 2.15 2.12 2jp0A44 GLN 82 HB3 0.00 0.11 0.14 -0.04 2.02 2.22 2jp0A44 GLN 82 HG2 0.00 -0.01 0.05 -0.04 2.40 2.40 2jp0A44 GLN 82 HG3 0.00 -0.06 -0.01 -0.04 2.39 2.27 2jp0A44 GLN 82 HE21 0.01 -0.01 -0.37 -0.04 6.97 6.57 2jp0A44 GLN 82 HE22 0.02 -0.00 -0.11 -0.04 7.69 7.56 2jp0A44 ARG 83 H 0.02 0.47 -0.24 -0.55 8.46 8.16 2jp0A44 ARG 83 HA 0.02 0.03 0.51 -0.75 4.34 4.15 2jp0A44 ARG 83 HB2 0.04 0.11 0.20 -0.04 1.90 2.21 2jp0A44 ARG 83 HB3 0.03 -0.05 0.09 -0.04 1.80 1.83 2jp0A44 ARG 83 HG2 0.06 0.32 0.12 -0.04 1.67 2.13 2jp0A44 ARG 83 HG3 0.08 0.02 0.04 -0.04 1.67 1.77 2jp0A44 ARG 83 HD2 0.04 -0.07 -0.01 -0.04 3.22 3.13 2jp0A44 ARG 83 HD3 0.06 0.06 0.04 -0.04 3.22 3.34 2jp0A44 LEU 84 H 0.01 0.38 -0.25 -0.55 8.37 7.96 2jp0A44 LEU 84 HA -0.01 0.09 0.58 -0.75 4.35 4.27 2jp0A44 LEU 84 HB2 -0.01 0.01 0.04 -0.04 1.64 1.64 2jp0A44 LEU 84 HB3 -0.02 -0.11 -0.03 -0.04 1.64 1.44 2jp0A44 LEU 84 HG -0.02 0.15 0.07 -0.04 1.64 1.79 2jp0A44 LEU 84 HD13 -0.03 -0.04 0.04 -0.04 0.93 0.86 2jp0A44 LEU 84 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.74 2jp0A44 ASN 85 H -0.00 0.16 -0.86 -0.55 8.53 7.28 2jp0A44 ASN 85 HA -0.00 0.09 0.32 -0.75 4.76 4.41 2jp0A44 ASN 85 HB2 -0.00 0.03 -0.14 -0.04 2.88 2.73 2jp0A44 ASN 85 HB3 -0.01 0.07 0.14 -0.04 2.79 2.96 2jp0A44 ASN 85 HD21 -0.00 -0.00 0.06 -0.04 7.03 7.04 2jp0A44 ASN 85 HD22 -0.00 -0.07 0.03 -0.04 7.74 7.66 2jp0A44 CYS 86 H -0.01 0.69 0.03 -0.55 8.50 8.66 2jp0A44 CYS 86 HA -0.01 0.13 0.76 -0.75 4.58 4.70 2jp0A44 CYS 86 HB2 -0.01 0.01 -0.13 -0.04 2.97 2.80 2jp0A44 CYS 86 HB3 -0.01 -0.08 -0.26 -0.04 2.97 2.58 2jp0A44 GLY 87 H -0.01 0.53 0.13 -0.55 8.43 8.54 2jp0A44 GLY 87 HA2 -0.01 0.08 0.47 -0.51 4.01 4.04 2jp0A44 GLY 87 HA3 -0.01 0.03 0.42 -0.51 4.01 3.94 2jp0A44 ASP 88 H -0.02 0.08 0.14 -0.55 8.40 8.06 2jp0A44 ASP 88 HA -0.04 0.11 0.34 -0.75 4.63 4.28 2jp0A44 ASP 88 HB2 -0.02 -0.02 0.13 -0.04 2.71 2.76 2jp0A44 ASP 88 HB3 -0.02 0.02 0.04 -0.04 2.70 2.70 2jp0A44 PRO 89 HA -0.03 0.04 0.38 -0.51 4.44 4.31 2jp0A44 PRO 89 HB2 -0.08 -0.09 -0.41 -0.04 2.28 1.66 2jp0A44 PRO 89 HB3 -0.08 0.06 -0.10 -0.04 2.02 1.86 2jp0A44 PRO 89 HG2 -0.18 -0.15 -0.12 -0.04 2.03 1.55 2jp0A44 PRO 89 HG3 -0.14 0.12 -0.22 -0.04 2.03 1.75 2jp0A44 PRO 89 HD2 -0.08 0.05 0.16 -0.04 3.68 3.76 2jp0A44 PRO 89 HD3 -0.08 0.22 0.17 -0.04 3.65 3.92 2jp0A44 LEU 90 H 0.00 0.71 0.46 -0.55 8.37 8.99 2jp0A44 LEU 90 HA 0.01 0.11 0.66 -0.75 4.35 4.37 2jp0A44 LEU 90 HB2 0.01 -0.01 -0.01 -0.04 1.64 1.59 2jp0A44 LEU 90 HB3 0.03 -0.01 0.04 -0.04 1.64 1.65 2jp0A44 LEU 90 HG 0.01 -0.00 0.02 -0.04 1.64 1.63 2jp0A44 LEU 90 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.84 2jp0A44 LEU 90 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.81 2jp0A44 SER 91 H 0.04 0.37 0.27 -0.55 8.46 8.59 2jp0A44 SER 91 HA 0.06 0.19 0.79 -0.75 4.49 4.77 2jp0A44 SER 91 HB2 0.09 -0.05 -0.03 -0.04 3.95 3.92 2jp0A44 SER 91 HB3 0.08 0.02 -0.02 -0.04 3.93 3.96 2jp0A44 LEU 92 H 0.11 0.30 0.17 -0.55 8.37 8.41 2jp0A44 LEU 92 HA 0.15 0.25 0.86 -0.75 4.35 4.86 2jp0A44 LEU 92 HB2 0.04 0.03 -0.08 -0.04 1.64 1.59 2jp0A44 LEU 92 HB3 0.14 -0.03 0.09 -0.04 1.64 1.80 2jp0A44 LEU 92 HG 0.20 0.11 0.14 -0.04 1.64 2.05 2jp0A44 LEU 92 HD13 -0.06 -0.02 0.02 -0.04 0.93 0.83 2jp0A44 LEU 92 HD23 0.35 0.00 -0.17 -0.04 0.89 1.03 2jp0A44 GLY 93 H 0.23 0.59 0.33 -0.55 8.43 9.03 2jp0A44 GLY 93 HA2 0.29 0.03 0.35 -0.51 4.01 4.17 2jp0A44 GLY 93 HA3 0.15 0.15 0.67 -0.51 4.01 4.47 2jp0A44 PRO 94 HA 0.14 0.03 0.46 -0.51 4.44 4.56 2jp0A44 PRO 94 HB2 -0.03 0.01 -0.02 -0.04 2.28 2.20 2jp0A44 PRO 94 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 2jp0A44 PRO 94 HG2 -0.04 -0.00 0.00 -0.04 2.03 1.95 2jp0A44 PRO 94 HG3 -0.08 0.11 -0.12 -0.04 2.03 1.90 2jp0A44 PRO 94 HD2 0.03 0.03 -0.04 -0.04 3.68 3.65 2jp0A44 PRO 94 HD3 0.05 0.31 0.05 -0.04 3.65 4.03 2jp0A44 PHE 95 H 0.24 0.51 0.44 -0.55 8.34 8.99 2jp0A44 PHE 95 HA 0.04 0.15 0.54 -0.75 4.62 4.59 2jp0A44 PHE 95 HB2 0.07 -0.04 0.04 -0.04 3.15 3.18 2jp0A44 PHE 95 HB3 0.05 -0.06 -0.05 -0.04 3.06 2.96 2jp0A44 PHE 95 HD2 0.04 -0.01 -0.28 -0.04 7.28 6.99 2jp0A44 PHE 95 HE2 0.02 0.01 -0.13 -0.04 7.38 7.24 2jp0A44 PHE 95 HZ 0.02 0.02 -0.14 -0.04 7.32 7.18 2jp0A44 LEU 96 H 0.22 0.31 0.22 -0.55 8.37 8.57 2jp0A44 LEU 96 HA 0.03 0.26 0.73 -0.75 4.35 4.63 2jp0A44 LEU 96 HB2 0.30 0.07 -0.28 -0.04 1.64 1.68 2jp0A44 LEU 96 HB3 0.19 -0.08 -0.07 -0.04 1.64 1.64 2jp0A44 LEU 96 HG 0.08 -0.27 -0.00 -0.04 1.64 1.40 2jp0A44 LEU 96 HD13 0.04 0.05 0.03 -0.04 0.93 1.01 2jp0A44 LEU 96 HD23 0.11 0.01 -0.07 -0.04 0.89 0.90 2jp0A44 LYS 97 H 0.06 0.26 0.02 -0.55 8.42 8.21 2jp0A44 LYS 97 HA -0.15 -0.01 0.94 -0.75 4.32 4.34 2jp0A44 LYS 97 HB2 0.12 0.05 0.17 -0.04 1.87 2.16 2jp0A44 LYS 97 HB3 -0.36 0.06 0.09 -0.04 1.79 1.53 2jp0A44 LYS 97 HG2 0.04 -0.00 -0.02 -0.04 1.46 1.43 2jp0A44 LYS 97 HG3 0.06 -0.04 -0.40 -0.04 1.46 1.04 2jp0A44 LYS 97 HD2 0.17 0.01 -0.03 -0.04 1.69 1.80 2jp0A44 LYS 97 HD3 0.25 0.02 -0.03 -0.04 1.68 1.88 2jp0A44 LYS 97 HE2 0.25 -0.00 -0.08 -0.04 2.99 3.12 2jp0A44 LYS 97 HE3 0.07 0.02 -0.10 -0.04 2.99 2.94 2jp0A44 THR 98 H -0.04 0.09 -0.00 -0.55 8.28 7.78 2jp0A44 THR 98 HA 0.09 0.20 0.54 -0.75 4.39 4.46 2jp0A44 THR 98 HB 0.03 -0.06 -0.02 -0.04 4.32 4.22 2jp0A44 THR 98 HG23 0.05 0.03 -0.05 -0.04 1.22 1.21 2jp0A44 TYR 99 H -0.18 -0.04 -0.11 -0.55 8.29 7.41 2jp0A44 TYR 99 HA 0.01 0.01 0.27 -0.75 4.56 4.09 2jp0A44 TYR 99 HB2 0.02 0.20 -0.13 -0.04 3.06 3.11 2jp0A44 TYR 99 HB3 0.01 -0.01 0.15 -0.04 2.98 3.09 2jp0A44 TYR 99 HD2 0.01 0.07 -0.14 -0.04 7.15 7.05 2jp0A44 TYR 99 HE2 -0.00 0.01 -0.05 -0.04 6.85 6.77 2jp0A44 THR 100 H 0.06 0.03 -0.16 -0.55 8.28 7.66 2jp0A44 THR 100 HA 0.08 0.31 0.89 -0.75 4.39 4.91 2jp0A44 THR 100 HB 0.06 -0.09 0.11 -0.04 4.32 4.36 2jp0A44 THR 100 HG23 0.05 -0.03 0.00 -0.04 1.22 1.20 2jp0A44 PRO 101 HA 0.04 0.08 0.20 -0.51 4.44 4.25 2jp0A44 PRO 101 HB2 0.02 0.03 0.01 -0.04 2.28 2.30 2jp0A44 PRO 101 HB3 0.01 0.03 0.02 -0.04 2.02 2.04 2jp0A44 PRO 101 HG2 0.04 0.07 0.01 -0.04 2.03 2.10 2jp0A44 PRO 101 HG3 0.06 0.06 -0.04 -0.04 2.03 2.08 2jp0A44 PRO 101 HD2 0.05 0.12 0.10 -0.04 3.68 3.92 2jp0A44 PRO 101 HD3 0.10 0.25 -0.38 -0.04 3.65 3.57 2jp0A44 GLN 102 H 0.06 0.08 -0.23 -0.55 8.47 7.83 2jp0A44 GLN 102 HA 0.13 0.11 0.41 -0.75 4.36 4.26 2jp0A44 GLN 102 HB2 0.07 -0.02 0.08 -0.04 2.15 2.24 2jp0A44 GLN 102 HB3 0.07 -0.05 0.04 -0.04 2.02 2.05 2jp0A44 GLN 102 HG2 0.13 0.07 -0.18 -0.04 2.40 2.37 2jp0A44 GLN 102 HG3 0.14 -0.00 0.04 -0.04 2.39 2.53 2jp0A44 GLN 102 HE21 0.06 -0.01 0.01 -0.04 6.97 6.99 2jp0A44 GLN 102 HE22 0.04 -0.00 -0.00 -0.04 7.69 7.68 2jp0A44 SER 103 H 0.09 0.11 -0.20 -0.55 8.46 7.91 2jp0A44 SER 103 HA 0.10 0.19 0.49 -0.75 4.49 4.52 2jp0A44 SER 103 HB2 0.06 -0.01 0.07 -0.04 3.95 4.03 2jp0A44 SER 103 HB3 0.02 -0.02 0.07 -0.04 3.93 3.95 2jp0A44 SER 104 H 0.11 0.44 -0.06 -0.55 8.46 8.41 2jp0A44 SER 104 HA 0.11 0.09 0.57 -0.75 4.49 4.51 2jp0A44 SER 104 HB2 0.04 -0.03 -0.10 -0.04 3.95 3.83 2jp0A44 SER 104 HB3 0.05 -0.17 -0.05 -0.04 3.93 3.72 2jp0A44 ILE 105 H 0.08 0.71 0.40 -0.55 8.25 8.89 2jp0A44 ILE 105 HA 0.04 0.16 0.88 -0.75 4.18 4.51 2jp0A44 ILE 105 HB -0.06 -0.09 -0.20 -0.04 1.89 1.50 2jp0A44 ILE 105 HG12 0.10 0.18 -0.18 -0.04 1.49 1.54 2jp0A44 ILE 105 HG13 0.03 -0.17 -0.12 -0.04 1.21 0.91 2jp0A44 ILE 105 HG23 -0.14 0.02 -0.33 -0.04 0.93 0.45 2jp0A44 ILE 105 HD13 0.05 -0.01 -0.20 -0.04 0.88 0.68 2jp0A44 ILE 106 H -0.01 0.72 0.35 -0.55 8.25 8.75 2jp0A44 ILE 106 HA -0.14 0.10 1.04 -0.75 4.18 4.43 2jp0A44 ILE 106 HB 0.01 0.01 0.19 -0.04 1.89 2.07 2jp0A44 ILE 106 HG12 -0.04 -0.06 -0.07 -0.04 1.49 1.28 2jp0A44 ILE 106 HG13 -0.01 0.01 -0.22 -0.04 1.21 0.94 2jp0A44 ILE 106 HG23 -0.01 0.01 -0.24 -0.04 0.93 0.64 2jp0A44 ILE 106 HD13 -0.01 0.01 -0.08 -0.04 0.88 0.76 2jp0A44 CYS 107 H -0.51 0.14 0.20 -0.55 8.50 7.79 2jp0A44 CYS 107 HA -0.48 0.20 1.04 -0.75 4.58 4.59 2jp0A44 CYS 107 HB2 -1.66 -0.08 0.04 -0.04 2.97 1.22 2jp0A44 CYS 107 HB3 -0.57 0.21 0.04 -0.04 2.97 2.61 2jp0A44 TYR 108 H -0.63 0.69 0.41 -0.55 8.29 8.21 2jp0A44 TYR 108 HA -0.13 0.01 0.65 -0.75 4.56 4.34 2jp0A44 TYR 108 HB2 -0.03 -0.02 0.11 -0.04 3.06 3.07 2jp0A44 TYR 108 HB3 -0.11 0.07 -0.04 -0.04 2.98 2.86 2jp0A44 TYR 108 HD2 -0.08 -0.01 -0.28 -0.04 7.15 6.75 2jp0A44 TYR 108 HE2 -0.04 -0.01 -0.07 -0.04 6.85 6.68 2jp0A44 GLY 109 H 0.23 0.18 0.10 -0.55 8.43 8.39 2jp0A44 GLY 109 HA2 0.12 0.03 0.41 -0.51 4.01 4.06 2jp0A44 GLY 109 HA3 0.09 0.20 0.86 -0.51 4.01 4.65 2jp0A44 GLN 110 H 0.09 0.38 -0.02 -0.55 8.47 8.37 2jp0A44 GLN 110 HA -0.07 0.19 0.99 -0.75 4.36 4.71 2jp0A44 GLN 110 HB2 -0.08 -0.03 0.08 -0.04 2.15 2.08 2jp0A44 GLN 110 HB3 -0.13 0.06 -0.02 -0.04 2.02 1.88 2jp0A44 GLN 110 HG2 -0.05 0.07 -0.07 -0.04 2.40 2.31 2jp0A44 GLN 110 HG3 -0.02 -0.06 -0.25 -0.04 2.39 2.02 2jp0A44 GLN 110 HE21 -0.03 0.02 -0.03 -0.04 6.97 6.88 2jp0A44 GLN 110 HE22 -0.04 0.01 -0.02 -0.04 7.69 7.60 2jp0A44 LEU 111 H -0.31 0.19 0.10 -0.55 8.37 7.81 2jp0A44 LEU 111 HA -2.23 0.02 0.30 -0.75 4.35 1.69 2jp0A44 LEU 111 HB2 -0.50 0.05 0.08 -0.04 1.64 1.23 2jp0A44 LEU 111 HB3 -0.38 0.01 0.13 -0.04 1.64 1.37 2jp0A44 LEU 111 HG -0.39 0.00 -0.27 -0.04 1.64 0.95 2jp0A44 LEU 111 HD13 -0.96 -0.01 -0.03 -0.04 0.93 -0.11 2jp0A44 LEU 111 HD23 -0.23 0.01 -0.03 -0.04 0.89 0.60 2jp0A44 GLY 112 H -2.82 0.19 0.10 -0.55 8.43 5.36 2jp0A44 GLY 112 HA2 -2.97 0.03 0.32 -0.51 4.01 0.88 2jp0A44 GLY 112 HA3 -1.15 0.17 0.62 -0.51 4.01 3.14 2jp0A44 SER 113 H -0.55 0.47 -0.44 -0.55 8.46 7.40 2jp0A44 SER 113 HA -0.26 0.07 0.50 -0.75 4.49 4.06 2jp0A44 SER 113 HB2 -0.17 0.03 -0.07 -0.04 3.95 3.70 2jp0A44 SER 113 HB3 -0.10 0.11 0.18 -0.04 3.93 4.08 2jp0A44 PHE 114 H 0.00 0.92 0.31 -0.55 8.34 9.02 2jp0A44 PHE 114 HA -0.01 0.09 0.57 -0.75 4.62 4.52 2jp0A44 PHE 114 HB2 0.18 0.18 0.12 -0.04 3.15 3.58 2jp0A44 PHE 114 HB3 0.11 -0.03 0.11 -0.04 3.06 3.21 2jp0A44 PHE 114 HD2 -0.25 0.10 0.01 -0.04 7.28 7.10 2jp0A44 PHE 114 HE2 -0.18 -0.04 -0.03 -0.04 7.38 7.09 2jp0A44 PHE 114 HZ 0.25 -0.02 -0.07 -0.04 7.32 7.45 2jp0A44 SER 115 H -0.01 0.02 -0.59 -0.55 8.46 7.33 2jp0A44 SER 115 HA 0.02 0.22 0.70 -0.75 4.49 4.67 2jp0A44 SER 115 HB2 0.03 -0.23 0.04 -0.04 3.95 3.75 2jp0A44 SER 115 HB3 -0.02 0.02 -0.01 -0.04 3.93 3.88 2jp0A44 ASN 116 H -0.09 0.13 -0.48 -0.55 8.53 7.54 2jp0A44 ASN 116 HA -0.16 0.21 0.82 -0.75 4.76 4.87 2jp0A44 ASN 116 HB2 -0.10 -0.02 -0.12 -0.04 2.88 2.60 2jp0A44 ASN 116 HB3 -0.17 0.08 0.27 -0.04 2.79 2.93 2jp0A44 ASN 116 HD21 -0.41 0.37 0.25 -0.04 7.03 7.21 2jp0A44 ASN 116 HD22 -0.09 -0.08 -0.04 -0.04 7.74 7.49 2jp0A44 CYS 117 H -0.18 0.26 -0.05 -0.55 8.50 7.97 2jp0A44 CYS 117 HA -0.47 0.19 1.05 -0.75 4.58 4.60 2jp0A44 CYS 117 HB2 -0.12 0.04 -0.14 -0.04 2.97 2.71 2jp0A44 CYS 117 HB3 -0.16 -0.03 -0.24 -0.04 2.97 2.49 2jp0A44 SER 118 H -0.08 0.66 0.30 -0.55 8.46 8.78 2jp0A44 SER 118 HA -0.02 0.14 0.66 -0.75 4.49 4.51 2jp0A44 SER 118 HB2 0.19 -0.02 0.04 -0.04 3.95 4.12 2jp0A44 SER 118 HB3 0.11 0.01 0.01 -0.04 3.93 4.02 2jp0A44 HIS 119 H 0.19 0.19 0.07 -0.55 8.41 8.32 2jp0A44 HIS 119 HA -0.03 0.11 0.78 -0.75 4.63 4.73 2jp0A44 HIS 119 HB2 0.02 0.34 0.11 -0.04 3.26 3.69 2jp0A44 HIS 119 HB3 -0.11 -0.05 0.05 -0.04 3.20 3.05 2jp0A44 HIS 119 HD2 -0.02 -0.10 0.05 -0.04 6.97 6.84 2jp0A44 HIS 119 HE1 0.03 -0.03 0.05 -0.04 7.75 7.76 2jp0A44 SER 120 H 0.04 0.42 0.04 -0.55 8.46 8.41 2jp0A44 SER 120 HA -0.06 0.03 0.47 -0.75 4.49 4.19 2jp0A44 SER 120 HB2 0.01 0.03 0.03 -0.04 3.95 3.98 2jp0A44 SER 120 HB3 0.00 -0.03 0.14 -0.04 3.93 3.99 2jp0A44 ARG 121 H -0.10 0.16 0.15 -0.55 8.46 8.12 2jp0A44 ARG 121 HA -0.03 0.15 0.47 -0.75 4.34 4.18 2jp0A44 ARG 121 HB2 -0.08 -0.04 0.21 -0.04 1.90 1.95 2jp0A44 ARG 121 HB3 -0.04 -0.04 0.10 -0.04 1.80 1.77 2jp0A44 ARG 121 HG2 -0.08 -0.01 -0.21 -0.04 1.67 1.33 2jp0A44 ARG 121 HG3 -0.26 0.25 0.04 -0.04 1.67 1.66 2jp0A44 ARG 121 HD2 -0.16 0.03 -0.02 -0.04 3.22 3.02 2jp0A44 ARG 121 HD3 -0.15 -0.03 0.04 -0.04 3.22 3.04 2jp0A44 ASN 122 H -0.01 0.49 0.08 -0.55 8.53 8.54 2jp0A44 ASN 122 HA -0.01 0.22 0.81 -0.75 4.76 5.03 2jp0A44 ASN 122 HB2 -0.01 -0.05 0.04 -0.04 2.88 2.82 2jp0A44 ASN 122 HB3 -0.02 0.05 -0.11 -0.04 2.79 2.67 2jp0A44 ASN 122 HD21 -0.01 0.06 -0.10 -0.04 7.03 6.94 2jp0A44 ASN 122 HD22 -0.01 -0.05 -0.07 -0.04 7.74 7.57 2jp0A44 ASP 123 H 0.00 0.20 0.07 -0.55 8.40 8.13 2jp0A44 ASP 123 HA 0.07 0.22 0.81 -0.75 4.63 4.98 2jp0A44 ASP 123 HB2 0.01 0.03 0.01 -0.04 2.71 2.73 2jp0A44 ASP 123 HB3 0.01 0.02 0.11 -0.04 2.70 2.79 2jp0A44 MET 124 H -0.02 0.09 -0.45 -0.55 8.47 7.54 2jp0A44 MET 124 HA -0.07 0.27 0.76 -0.75 4.52 4.73 2jp0A44 MET 124 HB2 -0.02 -0.02 -0.00 -0.04 2.15 2.06 2jp0A44 MET 124 HB3 -0.01 0.03 0.14 -0.04 2.03 2.14 2jp0A44 MET 124 HG2 0.01 0.11 -0.09 -0.04 2.63 2.63 2jp0A44 MET 124 HG3 0.00 -0.14 -0.24 -0.04 2.56 2.15 2jp0A44 MET 124 HE3 0.01 0.01 -0.04 -0.04 2.10 2.04 2jp0A44 CYS 125 H -0.09 0.17 -0.27 -0.55 8.50 7.77 2jp0A44 CYS 125 HA -0.13 0.06 0.51 -0.75 4.58 4.27 2jp0A44 CYS 125 HB2 -0.04 0.05 -0.03 -0.04 2.97 2.91 2jp0A44 CYS 125 HB3 -0.08 0.00 0.06 -0.04 2.97 2.91 2jp0A44 HIS 126 H -0.06 0.14 0.22 -0.55 8.41 8.16 2jp0A44 HIS 126 HA -0.14 0.19 0.97 -0.75 4.63 4.89 2jp0A44 HIS 126 HB2 0.03 -0.05 0.07 -0.04 3.26 3.27 2jp0A44 HIS 126 HB3 0.00 0.09 0.03 -0.04 3.20 3.28 2jp0A44 HIS 126 HD2 0.03 -0.04 -0.08 -0.04 6.97 6.82 2jp0A44 HIS 126 HE1 0.04 0.01 -0.10 -0.04 7.75 7.66 2jp0A44 SER 127 H 0.03 0.44 0.35 -0.55 8.46 8.73 2jp0A44 SER 127 HA 0.07 0.11 0.59 -0.75 4.49 4.50 2jp0A44 SER 127 HB2 0.09 0.01 0.05 -0.04 3.95 4.06 2jp0A44 SER 127 HB3 0.07 0.07 0.04 -0.04 3.93 4.07 2jp0A44 LEU 128 H 0.13 0.65 0.52 -0.55 8.37 9.12 2jp0A44 LEU 128 HA 0.21 0.13 0.60 -0.75 4.35 4.53 2jp0A44 LEU 128 HB2 0.21 -0.08 -0.24 -0.04 1.64 1.49 2jp0A44 LEU 128 HB3 0.24 -0.00 0.06 -0.04 1.64 1.90 2jp0A44 LEU 128 HG 0.31 0.03 0.03 -0.04 1.64 1.97 2jp0A44 LEU 128 HD13 0.45 -0.02 -0.04 -0.04 0.93 1.27 2jp0A44 LEU 128 HD23 0.37 0.01 -0.16 -0.04 0.89 1.06 2jp0A44 GLY 129 H 0.23 0.88 0.54 -0.55 8.43 9.54 2jp0A44 GLY 129 HA2 -0.01 0.14 1.19 -0.51 4.01 4.82 2jp0A44 GLY 129 HA3 0.07 -0.03 0.29 -0.51 4.01 3.84 2jp0A44 LEU 130 H -0.13 0.49 0.28 -0.55 8.37 8.46 2jp0A44 LEU 130 HA 0.07 0.21 1.10 -0.75 4.35 4.98 2jp0A44 LEU 130 HB2 0.09 -0.03 -0.05 -0.04 1.64 1.61 2jp0A44 LEU 130 HB3 0.01 0.01 0.05 -0.04 1.64 1.66 2jp0A44 LEU 130 HG -0.01 0.00 -0.29 -0.04 1.64 1.30 2jp0A44 LEU 130 HD13 -0.04 0.03 0.06 -0.04 0.93 0.94 2jp0A44 LEU 130 HD23 -0.01 0.00 -0.07 -0.04 0.89 0.77 2jp0A44 THR 131 H 0.06 0.75 0.29 -0.55 8.28 8.84 2jp0A44 THR 131 HA 0.03 0.20 1.15 -0.75 4.39 5.02 2jp0A44 THR 131 HB 0.09 -0.16 0.25 -0.04 4.32 4.46 2jp0A44 THR 131 HG23 0.10 0.02 -0.05 -0.04 1.22 1.24 2jp0A44 CYS 132 H -0.01 0.83 0.27 -0.55 8.50 9.04 2jp0A44 CYS 132 HA -0.01 -0.03 0.62 -0.75 4.58 4.40 2jp0A44 CYS 132 HB2 -0.01 0.03 0.05 -0.04 2.97 2.99 2jp0A44 CYS 132 HB3 -0.02 0.16 -0.13 -0.04 2.97 2.94 2jp0A44 LEU 133 H -0.01 0.41 -0.23 -0.55 8.37 7.99 2jp0A44 LEU 133 HA 0.01 0.07 0.49 -0.75 4.35 4.17 2jp0A44 LEU 133 HB2 -0.00 0.27 0.08 -0.04 1.64 1.94 2jp0A44 LEU 133 HB3 -0.01 -0.19 0.16 -0.04 1.64 1.56 2jp0A44 LEU 133 HG 0.00 0.02 0.01 -0.04 1.64 1.62 2jp0A44 LEU 133 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.89 2jp0A44 LEU 133 HD23 0.00 0.00 -0.15 -0.04 0.89 0.71 2jp0A44 GLU 134 H 0.01 0.29 0.13 -0.55 8.60 8.48 2jp0A44 GLU 134 HA -0.00 0.13 0.39 -0.75 4.29 4.05 2jp0A44 GLU 134 HB2 0.00 0.02 0.06 -0.04 2.09 2.13 2jp0A44 GLU 134 HB3 -0.00 0.01 -0.00 -0.04 1.99 1.96 2jp0A44 GLU 134 HG2 0.01 -0.08 -0.01 -0.04 2.34 2.22 2jp0A44 GLU 134 HG3 0.01 0.26 0.05 -0.04 2.34 2.62