============================================================================= 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. HIS 8 0.900 8.393 11.431 -4.771 -99.200 -91.000 TYR 14 0.840 4.212 11.069 -2.266 -99.200 -91.000 TRP 32 1.040 6.634 -10.812 7.323 -99.200 -91.000 TRP6 32 1.020 6.695 -9.664 5.271 -99.200 -91.000 PHE 33 1.000 13.893 -6.118 10.132 -99.200 -91.000 HIS 50 0.900 4.243 3.126 -17.532 -99.200 -91.000 PHE 59 1.000 -0.681 2.153 -10.235 -99.200 -91.000 HIS 62 0.900 8.991 8.194 -2.189 -99.200 -91.000 TYR 76 0.840 7.941 2.289 -11.753 -99.200 -91.000 TYR 83 0.840 -1.140 -4.212 -1.105 -99.200 -91.000 PHE 90 1.000 2.813 -8.075 7.541 -99.200 -91.000 HIS 91 0.900 -3.140 -6.272 1.201 -99.200 -91.000 HIS 92 0.900 2.391 -11.386 1.539 -99.200 -91.000 TRP 93 1.040 5.179 -4.535 -1.739 -99.200 -91.000 TRP6 93 1.020 4.399 -3.481 0.222 -99.200 -91.000 PHE 100 1.000 10.535 -4.631 -0.496 -99.200 -91.000 PHE 104 1.000 -3.881 -2.907 5.377 -99.200 -91.000 PHE 113 1.000 -3.057 1.834 2.355 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jp2A19 GLY 1 HA2 -0.01 -0.04 0.14 -0.51 4.01 3.59 2jp2A19 GLY 1 HA3 -0.01 -0.00 0.08 -0.51 4.01 3.57 2jp2A19 SER 2 H -0.01 0.10 0.04 -0.55 8.46 8.04 2jp2A19 SER 2 HA -0.01 0.03 0.45 -0.75 4.49 4.20 2jp2A19 SER 2 HB2 -0.01 0.00 0.21 -0.04 3.95 4.11 2jp2A19 SER 2 HB3 -0.01 0.02 0.09 -0.04 3.93 3.98 2jp2A19 MET 3 H -0.02 0.31 0.26 -0.55 8.47 8.48 2jp2A19 MET 3 HA -0.02 0.10 0.42 -0.75 4.52 4.27 2jp2A19 MET 3 HB2 -0.01 0.06 -0.25 -0.04 2.15 1.91 2jp2A19 MET 3 HB3 -0.01 0.06 0.02 -0.04 2.03 2.06 2jp2A19 MET 3 HG2 -0.01 -0.01 0.02 -0.04 2.63 2.58 2jp2A19 MET 3 HG3 -0.02 -0.06 0.14 -0.04 2.56 2.59 2jp2A19 MET 3 HE3 -0.02 -0.02 -0.02 -0.04 2.10 2.01 2jp2A19 THR 4 H -0.02 0.13 0.03 -0.55 8.28 7.87 2jp2A19 THR 4 HA -0.03 0.15 0.80 -0.75 4.39 4.56 2jp2A19 THR 4 HB -0.04 0.00 -0.04 -0.04 4.32 4.20 2jp2A19 THR 4 HG23 -0.02 0.01 -0.03 -0.04 1.22 1.14 2jp2A19 GLU 5 H -0.04 0.23 0.18 -0.55 8.60 8.43 2jp2A19 GLU 5 HA -0.08 0.23 0.70 -0.75 4.29 4.40 2jp2A19 GLU 5 HB2 -0.04 0.02 -0.00 -0.04 2.09 2.02 2jp2A19 GLU 5 HB3 -0.06 -0.06 0.10 -0.04 1.99 1.93 2jp2A19 GLU 5 HG2 -0.05 0.08 -0.13 -0.04 2.34 2.20 2jp2A19 GLU 5 HG3 -0.04 -0.01 -0.41 -0.04 2.34 1.84 2jp2A19 GLU 6 H -0.11 0.19 0.04 -0.55 8.60 8.17 2jp2A19 GLU 6 HA -0.17 0.05 0.35 -0.75 4.29 3.77 2jp2A19 GLU 6 HB2 -0.05 0.00 -0.15 -0.04 2.09 1.85 2jp2A19 GLU 6 HB3 -0.07 0.11 0.28 -0.04 1.99 2.27 2jp2A19 GLU 6 HG2 0.00 0.01 -0.04 -0.04 2.34 2.26 2jp2A19 GLU 6 HG3 0.02 0.03 -0.03 -0.04 2.34 2.31 2jp2A19 THR 7 H -0.13 0.46 0.19 -0.55 8.28 8.25 2jp2A19 THR 7 HA -0.10 -0.02 0.24 -0.75 4.39 3.76 2jp2A19 THR 7 HB -0.13 -0.10 -0.26 -0.04 4.32 3.80 2jp2A19 THR 7 HG23 -0.08 0.06 -0.34 -0.04 1.22 0.83 2jp2A19 HIS 8 H 0.02 0.17 0.02 -0.55 8.41 8.07 2jp2A19 HIS 8 HA -0.04 0.05 0.76 -0.75 4.63 4.65 2jp2A19 HIS 8 HB2 0.01 0.03 -0.07 -0.04 3.26 3.20 2jp2A19 HIS 8 HB3 0.19 0.01 -0.06 -0.04 3.20 3.30 2jp2A19 HIS 8 HD2 -1.60 -0.13 0.08 -0.04 6.97 5.27 2jp2A19 HIS 8 HE1 -0.31 -0.03 -0.06 -0.04 7.75 7.31 2jp2A19 PRO 9 HA 0.14 0.17 0.57 -0.51 4.44 4.81 2jp2A19 PRO 9 HB2 0.07 0.10 0.24 -0.04 2.28 2.65 2jp2A19 PRO 9 HB3 0.11 0.09 0.11 -0.04 2.02 2.29 2jp2A19 PRO 9 HG2 0.07 0.05 0.02 -0.04 2.03 2.13 2jp2A19 PRO 9 HG3 0.10 0.10 0.07 -0.04 2.03 2.25 2jp2A19 PRO 9 HD2 0.10 -0.13 0.15 -0.04 3.68 3.75 2jp2A19 PRO 9 HD3 0.22 0.17 0.07 -0.04 3.65 4.07 2jp2A19 ASP 10 H 0.14 0.20 -0.93 -0.55 8.40 7.27 2jp2A19 ASP 10 HA 0.05 0.15 0.50 -0.75 4.63 4.58 2jp2A19 ASP 10 HB2 0.03 0.13 -0.34 -0.04 2.71 2.49 2jp2A19 ASP 10 HB3 0.01 -0.18 -0.24 -0.04 2.70 2.25 2jp2A19 ASP 11 H 0.10 -0.22 -0.29 -0.55 8.40 7.44 2jp2A19 ASP 11 HA 0.26 -0.04 0.27 -0.75 4.63 4.37 2jp2A19 ASP 11 HB2 0.09 0.30 -0.02 -0.04 2.71 3.03 2jp2A19 ASP 11 HB3 0.16 0.02 -0.07 -0.04 2.70 2.77 2jp2A19 ASP 12 H -0.08 -0.01 0.07 -0.55 8.40 7.82 2jp2A19 ASP 12 HA -0.01 0.19 0.32 -0.75 4.63 4.38 2jp2A19 ASP 12 HB2 -0.10 -0.09 -0.13 -0.04 2.71 2.35 2jp2A19 ASP 12 HB3 -0.07 0.03 -0.02 -0.04 2.70 2.61 2jp2A19 SER 13 H -0.28 0.04 0.27 -0.55 8.46 7.94 2jp2A19 SER 13 HA -0.14 0.20 0.58 -0.75 4.49 4.37 2jp2A19 SER 13 HB2 -0.57 -0.01 0.16 -0.04 3.95 3.48 2jp2A19 SER 13 HB3 -0.21 -0.09 0.14 -0.04 3.93 3.73 2jp2A19 TYR 14 H -0.02 -0.07 -0.23 -0.55 8.29 7.42 2jp2A19 TYR 14 HA 0.05 0.11 0.55 -0.75 4.56 4.51 2jp2A19 TYR 14 HB2 0.04 -0.01 -0.12 -0.04 3.06 2.92 2jp2A19 TYR 14 HB3 0.04 0.06 -0.25 -0.04 2.98 2.79 2jp2A19 TYR 14 HD2 0.07 0.00 -0.23 -0.04 7.15 6.95 2jp2A19 TYR 14 HE2 0.10 0.16 0.08 -0.04 6.85 7.15 2jp2A19 ILE 15 H 0.17 0.59 0.35 -0.55 8.25 8.82 2jp2A19 ILE 15 HA 0.06 0.20 0.82 -0.75 4.18 4.50 2jp2A19 ILE 15 HB 0.08 0.01 0.09 -0.04 1.89 2.03 2jp2A19 ILE 15 HG12 0.04 0.00 -0.10 -0.04 1.49 1.39 2jp2A19 ILE 15 HG13 0.04 -0.02 -0.05 -0.04 1.21 1.14 2jp2A19 ILE 15 HG23 0.03 -0.02 -0.06 -0.04 0.93 0.84 2jp2A19 ILE 15 HD13 0.01 0.05 -0.05 -0.04 0.88 0.85 2jp2A19 VAL 16 H 0.11 0.34 0.30 -0.55 8.24 8.43 2jp2A19 VAL 16 HA -0.01 0.17 0.69 -0.75 4.13 4.23 2jp2A19 VAL 16 HB 0.01 -0.03 0.09 -0.04 2.12 2.14 2jp2A19 VAL 16 HG13 -0.12 -0.01 -0.05 -0.04 0.97 0.75 2jp2A19 VAL 16 HG23 -0.04 0.02 -0.18 -0.04 0.95 0.71 2jp2A19 ARG 17 H -0.05 0.20 -0.05 -0.55 8.46 8.02 2jp2A19 ARG 17 HA -0.11 0.28 0.74 -0.75 4.34 4.50 2jp2A19 ARG 17 HB2 -0.40 0.01 -0.27 -0.04 1.90 1.20 2jp2A19 ARG 17 HB3 -0.18 0.02 0.07 -0.04 1.80 1.67 2jp2A19 ARG 17 HG2 -0.22 -0.05 -0.23 -0.04 1.67 1.13 2jp2A19 ARG 17 HG3 -0.60 -0.01 -0.13 -0.04 1.67 0.89 2jp2A19 ARG 17 HD2 -0.90 -0.01 -0.07 -0.04 3.22 2.20 2jp2A19 ARG 17 HD3 -0.22 0.01 -0.07 -0.04 3.22 2.90 2jp2A19 VAL 18 H 0.05 0.40 0.13 -0.55 8.24 8.28 2jp2A19 VAL 18 HA 0.00 0.17 0.90 -0.75 4.13 4.45 2jp2A19 VAL 18 HB 0.22 0.01 0.04 -0.04 2.12 2.35 2jp2A19 VAL 18 HG13 0.08 0.03 -0.04 -0.04 0.97 1.00 2jp2A19 VAL 18 HG23 -0.11 -0.00 -0.07 -0.04 0.95 0.73 2jp2A19 LYS 19 H 0.03 0.16 0.17 -0.55 8.42 8.22 2jp2A19 LYS 19 HA 0.03 0.21 0.89 -0.75 4.32 4.69 2jp2A19 LYS 19 HB2 0.01 -0.02 -0.05 -0.04 1.87 1.78 2jp2A19 LYS 19 HB3 0.01 0.01 0.02 -0.04 1.79 1.79 2jp2A19 LYS 19 HG2 0.03 -0.02 0.02 -0.04 1.46 1.46 2jp2A19 LYS 19 HG3 0.02 0.02 0.00 -0.04 1.46 1.46 2jp2A19 LYS 19 HD2 0.01 0.06 0.09 -0.04 1.69 1.81 2jp2A19 LYS 19 HD3 0.03 -0.12 0.23 -0.04 1.68 1.78 2jp2A19 LYS 19 HE2 0.03 -0.04 0.07 -0.04 2.99 3.00 2jp2A19 LYS 19 HE3 0.01 0.04 0.04 -0.04 2.99 3.04 2jp2A19 ALA 20 H 0.03 0.73 0.47 -0.55 8.40 9.08 2jp2A19 ALA 20 HA 0.05 0.10 0.58 -0.75 4.34 4.31 2jp2A19 ALA 20 HB3 0.07 0.05 -0.09 -0.04 1.41 1.39 2jp2A19 VAL 21 H -0.03 0.43 0.12 -0.55 8.24 8.21 2jp2A19 VAL 21 HA -0.03 0.39 0.44 -0.75 4.13 4.18 2jp2A19 VAL 21 HB -0.07 0.04 0.19 -0.04 2.12 2.24 2jp2A19 VAL 21 HG13 -0.03 -0.01 -0.18 -0.04 0.97 0.71 2jp2A19 VAL 21 HG23 -0.00 -0.03 -0.14 -0.04 0.95 0.74 2jp2A19 VAL 22 H -0.04 0.34 0.25 -0.55 8.24 8.23 2jp2A19 VAL 22 HA -0.07 0.09 0.74 -0.75 4.13 4.14 2jp2A19 VAL 22 HB -0.02 -0.08 0.12 -0.04 2.12 2.11 2jp2A19 VAL 22 HG13 0.06 0.01 -0.10 -0.04 0.97 0.90 2jp2A19 VAL 22 HG23 0.01 0.03 -0.08 -0.04 0.95 0.86 2jp2A19 MET 23 H -0.17 0.36 0.14 -0.55 8.47 8.25 2jp2A19 MET 23 HA -0.02 0.10 0.78 -0.75 4.52 4.63 2jp2A19 MET 23 HB2 -0.21 -0.08 -0.15 -0.04 2.15 1.67 2jp2A19 MET 23 HB3 0.33 0.00 -0.13 -0.04 2.03 2.19 2jp2A19 MET 23 HG2 -0.10 0.05 -0.26 -0.04 2.63 2.27 2jp2A19 MET 23 HG3 0.16 -0.00 -0.18 -0.04 2.56 2.50 2jp2A19 MET 23 HE3 0.06 0.02 -0.10 -0.04 2.10 2.03 2jp2A19 THR 24 H 0.03 0.62 0.30 -0.55 8.28 8.67 2jp2A19 THR 24 HA 0.22 0.08 1.03 -0.75 4.39 4.96 2jp2A19 THR 24 HB 0.02 -0.01 -0.08 -0.04 4.32 4.21 2jp2A19 THR 24 HG23 -0.44 0.01 -0.03 -0.04 1.22 0.72 2jp2A19 ARG 25 H -0.11 0.37 0.24 -0.55 8.46 8.41 2jp2A19 ARG 25 HA -0.48 0.18 0.98 -0.75 4.34 4.27 2jp2A19 ARG 25 HB2 -1.81 -0.07 -0.01 -0.04 1.90 -0.02 2jp2A19 ARG 25 HB3 -0.66 0.00 0.25 -0.04 1.80 1.36 2jp2A19 ARG 25 HG2 -1.83 0.07 -0.04 -0.04 1.67 -0.18 2jp2A19 ARG 25 HG3 -0.90 -0.05 -0.03 -0.04 1.67 0.64 2jp2A19 ARG 25 HD2 -0.42 -0.00 -0.43 -0.04 3.22 2.33 2jp2A19 ARG 25 HD3 -0.51 0.15 0.01 -0.04 3.22 2.82 2jp2A19 ASP 26 H 0.10 0.20 0.01 -0.55 8.40 8.15 2jp2A19 ASP 26 HA 0.09 -0.01 0.38 -0.75 4.63 4.33 2jp2A19 ASP 26 HB2 -0.03 0.01 0.03 -0.04 2.71 2.69 2jp2A19 ASP 26 HB3 -0.18 -0.07 0.02 -0.04 2.70 2.43 2jp2A19 ASP 27 H -0.04 0.06 0.18 -0.55 8.40 8.05 2jp2A19 ASP 27 HA -0.14 -0.04 0.35 -0.75 4.63 4.05 2jp2A19 ASP 27 HB2 -0.05 -0.02 0.18 -0.04 2.71 2.79 2jp2A19 ASP 27 HB3 -0.04 0.02 0.15 -0.04 2.70 2.79 2jp2A19 SER 28 H -0.15 0.04 0.14 -0.55 8.46 7.93 2jp2A19 SER 28 HA -0.13 -0.06 0.36 -0.75 4.49 3.90 2jp2A19 SER 28 HB2 -0.08 0.02 0.09 -0.04 3.95 3.94 2jp2A19 SER 28 HB3 -0.08 -0.05 0.04 -0.04 3.93 3.80 2jp2A19 SER 29 H -0.17 -0.00 -0.02 -0.55 8.46 7.72 2jp2A19 SER 29 HA -0.12 0.23 0.88 -0.75 4.49 4.73 2jp2A19 SER 29 HB2 -0.16 0.14 -0.33 -0.04 3.95 3.56 2jp2A19 SER 29 HB3 -0.20 -0.19 0.09 -0.04 3.93 3.59 2jp2A19 GLY 30 H -0.20 0.16 0.03 -0.55 8.43 7.87 2jp2A19 GLY 30 HA2 -0.12 0.07 0.42 -0.51 4.01 3.88 2jp2A19 GLY 30 HA3 -0.11 0.08 0.40 -0.51 4.01 3.87 2jp2A19 GLY 31 H -0.14 0.10 0.03 -0.55 8.43 7.87 2jp2A19 GLY 31 HA2 -0.14 0.24 0.88 -0.51 4.01 4.48 2jp2A19 GLY 31 HA3 -0.02 0.02 0.36 -0.51 4.01 3.86 2jp2A19 TRP 32 H 0.23 0.21 0.18 -0.55 7.97 8.04 2jp2A19 TRP 32 HA 0.13 0.23 0.96 -0.75 4.62 5.18 2jp2A19 TRP 32 HB2 -0.00 -0.01 -0.02 -0.04 3.23 3.15 2jp2A19 TRP 32 HB3 0.17 -0.02 -0.10 -0.04 3.23 3.24 2jp2A19 TRP 32 HD1 -0.24 -0.03 -0.13 -0.04 7.22 6.79 2jp2A19 TRP 32 HE1 -0.31 0.03 -0.13 -0.04 10.20 9.75 2jp2A19 TRP 32 HE3 0.14 -0.04 -0.56 -0.04 7.59 7.09 2jp2A19 TRP 32 HZ2 -0.32 0.02 -0.14 -0.04 7.44 6.95 2jp2A19 TRP 32 HZ3 -0.12 -0.18 -0.60 -0.04 7.13 6.19 2jp2A19 TRP 32 HH2 -0.09 0.04 -0.30 -0.04 7.19 6.81 2jp2A19 PHE 33 H 0.46 0.56 0.31 -0.55 8.34 9.12 2jp2A19 PHE 33 HA 0.12 0.17 0.67 -0.75 4.62 4.82 2jp2A19 PHE 33 HB2 0.05 0.08 0.11 -0.04 3.15 3.34 2jp2A19 PHE 33 HB3 0.04 -0.02 -0.22 -0.04 3.06 2.82 2jp2A19 PHE 33 HD2 0.02 0.04 0.01 -0.04 7.28 7.30 2jp2A19 PHE 33 HE2 -0.01 -0.05 -0.09 -0.04 7.38 7.19 2jp2A19 PHE 33 HZ 0.00 -0.02 -0.06 -0.04 7.32 7.20 2jp2A19 PRO 34 HA -0.10 0.02 0.55 -0.51 4.44 4.40 2jp2A19 PRO 34 HB2 -0.02 0.00 0.07 -0.04 2.28 2.29 2jp2A19 PRO 34 HB3 -0.00 0.09 -0.00 -0.04 2.02 2.06 2jp2A19 PRO 34 HG2 0.08 0.02 0.17 -0.04 2.03 2.26 2jp2A19 PRO 34 HG3 0.06 0.10 0.14 -0.04 2.03 2.28 2jp2A19 PRO 34 HD2 0.21 0.09 0.26 -0.04 3.68 4.21 2jp2A19 PRO 34 HD3 0.11 0.12 0.14 -0.04 3.65 3.98 2jp2A19 GLN 35 H -0.20 0.21 0.26 -0.55 8.47 8.18 2jp2A19 GLN 35 HA -0.38 0.18 0.52 -0.75 4.36 3.93 2jp2A19 GLN 35 HB2 -0.09 -0.16 0.17 -0.04 2.15 2.03 2jp2A19 GLN 35 HB3 -0.18 0.07 0.08 -0.04 2.02 1.95 2jp2A19 GLN 35 HG2 -0.05 0.03 -0.10 -0.04 2.40 2.23 2jp2A19 GLN 35 HG3 -0.11 0.19 0.13 -0.04 2.39 2.56 2jp2A19 GLN 35 HE21 -0.04 0.57 0.13 -0.04 6.97 7.58 2jp2A19 GLN 35 HE22 -0.03 -0.06 -0.03 -0.04 7.69 7.52 2jp2A19 GLU 36 H -0.05 0.17 0.12 -0.55 8.60 8.29 2jp2A19 GLU 36 HA 0.00 0.14 0.21 -0.75 4.29 3.88 2jp2A19 GLU 36 HB2 -0.01 -0.05 0.07 -0.04 2.09 2.06 2jp2A19 GLU 36 HB3 0.00 0.05 0.09 -0.04 1.99 2.09 2jp2A19 GLU 36 HG2 0.02 0.05 0.05 -0.04 2.34 2.42 2jp2A19 GLU 36 HG3 0.01 -0.05 0.10 -0.04 2.34 2.37 2jp2A19 GLY 37 H -0.04 -0.06 -0.72 -0.55 8.43 7.06 2jp2A19 GLY 37 HA2 -0.01 0.06 0.61 -0.51 4.01 4.15 2jp2A19 GLY 37 HA3 -0.02 0.01 0.22 -0.51 4.01 3.70 2jp2A19 GLY 38 H -0.04 0.40 -0.20 -0.55 8.43 8.05 2jp2A19 GLY 38 HA2 -0.00 0.08 0.29 -0.51 4.01 3.87 2jp2A19 GLY 38 HA3 0.00 0.12 0.45 -0.51 4.01 4.08 2jp2A19 GLY 39 H -0.01 0.26 -1.05 -0.55 8.43 7.09 2jp2A19 GLY 39 HA2 -0.01 0.08 0.36 -0.51 4.01 3.93 2jp2A19 GLY 39 HA3 0.00 0.00 0.36 -0.51 4.01 3.86 2jp2A19 ILE 40 H 0.00 0.15 0.06 -0.55 8.25 7.91 2jp2A19 ILE 40 HA 0.00 0.04 0.13 -0.75 4.18 3.59 2jp2A19 ILE 40 HB 0.01 0.02 0.11 -0.04 1.89 1.98 2jp2A19 ILE 40 HG12 0.01 0.03 -0.02 -0.04 1.49 1.47 2jp2A19 ILE 40 HG13 0.02 -0.00 -0.11 -0.04 1.21 1.07 2jp2A19 ILE 40 HG23 0.01 -0.02 -0.19 -0.04 0.93 0.69 2jp2A19 ILE 40 HD13 0.01 -0.01 -0.01 -0.04 0.88 0.83 2jp2A19 SER 41 H -0.00 0.59 0.42 -0.55 8.46 8.92 2jp2A19 SER 41 HA -0.01 -0.02 0.77 -0.75 4.49 4.47 2jp2A19 SER 41 HB2 -0.01 -0.03 0.11 -0.04 3.95 3.97 2jp2A19 SER 41 HB3 -0.02 0.20 0.08 -0.04 3.93 4.14 2jp2A19 ARG 42 H -0.02 0.51 0.17 -0.55 8.46 8.58 2jp2A19 ARG 42 HA -0.01 0.04 0.43 -0.75 4.34 4.04 2jp2A19 ARG 42 HB2 -0.02 -0.08 0.17 -0.04 1.90 1.93 2jp2A19 ARG 42 HB3 -0.06 0.06 -0.09 -0.04 1.80 1.67 2jp2A19 ARG 42 HG2 -0.01 -0.07 -0.10 -0.04 1.67 1.45 2jp2A19 ARG 42 HG3 -0.01 0.05 -0.10 -0.04 1.67 1.57 2jp2A19 ARG 42 HD2 -0.05 0.08 -0.13 -0.04 3.22 3.08 2jp2A19 ARG 42 HD3 -0.02 -0.06 -0.15 -0.04 3.22 2.95 2jp2A19 VAL 43 H 0.02 0.53 0.36 -0.55 8.24 8.59 2jp2A19 VAL 43 HA 0.01 0.08 0.74 -0.75 4.13 4.20 2jp2A19 VAL 43 HB 0.15 0.10 0.27 -0.04 2.12 2.60 2jp2A19 VAL 43 HG13 -0.04 -0.02 -0.16 -0.04 0.97 0.70 2jp2A19 VAL 43 HG23 -0.01 -0.01 -0.02 -0.04 0.95 0.86 2jp2A19 GLY 44 H 0.03 0.73 0.20 -0.55 8.43 8.85 2jp2A19 GLY 44 HA2 -0.17 0.07 0.76 -0.51 4.01 4.17 2jp2A19 GLY 44 HA3 0.12 0.02 0.39 -0.51 4.01 4.03 2jp2A19 VAL 45 H 0.08 0.57 0.29 -0.55 8.24 8.63 2jp2A19 VAL 45 HA 0.09 0.09 0.75 -0.75 4.13 4.31 2jp2A19 VAL 45 HB 0.08 -0.12 0.32 -0.04 2.12 2.36 2jp2A19 VAL 45 HG13 0.07 0.01 -0.08 -0.04 0.97 0.93 2jp2A19 VAL 45 HG23 0.09 0.01 -0.07 -0.04 0.95 0.94 2jp2A19 CYS 46 H 0.16 0.58 0.30 -0.55 8.50 8.99 2jp2A19 CYS 46 HA 0.10 0.14 0.77 -0.75 4.58 4.83 2jp2A19 CYS 46 HB2 -0.07 -0.06 0.02 -0.04 2.97 2.83 2jp2A19 CYS 46 HB3 0.04 -0.00 0.20 -0.04 2.97 3.17 2jp2A19 LYS 47 H -0.01 0.58 0.18 -0.55 8.42 8.62 2jp2A19 LYS 47 HA -0.18 0.25 0.91 -0.75 4.32 4.54 2jp2A19 LYS 47 HB2 0.02 -0.06 -0.30 -0.04 1.87 1.50 2jp2A19 LYS 47 HB3 -0.05 0.02 0.08 -0.04 1.79 1.80 2jp2A19 LYS 47 HG2 -0.32 0.00 -0.29 -0.04 1.46 0.81 2jp2A19 LYS 47 HG3 -0.75 0.03 -0.20 -0.04 1.46 0.50 2jp2A19 LYS 47 HD2 0.12 -0.04 -0.11 -0.04 1.69 1.62 2jp2A19 LYS 47 HD3 -0.03 -0.00 -0.09 -0.04 1.68 1.51 2jp2A19 LYS 47 HE2 -0.13 -0.01 -0.14 -0.04 2.99 2.66 2jp2A19 LYS 47 HE3 -0.00 0.04 -0.10 -0.04 2.99 2.88 2jp2A19 VAL 48 H -0.05 0.50 0.17 -0.55 8.24 8.31 2jp2A19 VAL 48 HA -0.04 0.13 0.84 -0.75 4.13 4.31 2jp2A19 VAL 48 HB -0.00 0.07 0.04 -0.04 2.12 2.19 2jp2A19 VAL 48 HG13 -0.01 -0.02 -0.05 -0.04 0.97 0.85 2jp2A19 VAL 48 HG23 0.17 -0.00 -0.02 -0.04 0.95 1.06 2jp2A19 MET 49 H -0.02 0.10 0.18 -0.55 8.47 8.19 2jp2A19 MET 49 HA 0.02 0.17 0.66 -0.75 4.52 4.60 2jp2A19 MET 49 HB2 0.00 0.16 0.09 -0.04 2.15 2.36 2jp2A19 MET 49 HB3 -0.02 -0.02 0.10 -0.04 2.03 2.04 2jp2A19 MET 49 HG2 -0.01 -0.00 -0.01 -0.04 2.63 2.57 2jp2A19 MET 49 HG3 -0.01 -0.10 0.10 -0.04 2.56 2.50 2jp2A19 MET 49 HE3 -0.02 -0.02 -0.05 -0.04 2.10 1.97 2jp2A19 HIS 50 H 0.14 0.51 0.07 -0.55 8.41 8.57 2jp2A19 HIS 50 HA -0.01 0.13 0.76 -0.75 4.63 4.75 2jp2A19 HIS 50 HB2 -0.01 0.19 -0.19 -0.04 3.26 3.20 2jp2A19 HIS 50 HB3 0.00 -0.05 -0.23 -0.04 3.20 2.88 2jp2A19 HIS 50 HD2 -0.02 -0.01 -0.29 -0.04 6.97 6.61 2jp2A19 HIS 50 HE1 0.06 0.02 -0.02 -0.04 7.75 7.77 2jp2A19 PRO 51 HA 0.01 0.04 0.25 -0.51 4.44 4.23 2jp2A19 PRO 51 HB2 -0.00 -0.01 0.10 -0.04 2.28 2.33 2jp2A19 PRO 51 HB3 -0.01 0.00 0.07 -0.04 2.02 2.04 2jp2A19 PRO 51 HG2 -0.04 0.01 0.08 -0.04 2.03 2.04 2jp2A19 PRO 51 HG3 -0.03 0.04 0.07 -0.04 2.03 2.07 2jp2A19 PRO 51 HD2 -0.05 0.07 0.15 -0.04 3.68 3.81 2jp2A19 PRO 51 HD3 -0.04 0.30 0.25 -0.04 3.65 4.11 2jp2A19 GLU 52 H 0.03 0.15 -0.16 -0.55 8.60 8.07 2jp2A19 GLU 52 HA 0.02 0.16 0.66 -0.75 4.29 4.37 2jp2A19 GLU 52 HB2 0.01 0.01 -0.32 -0.04 2.09 1.76 2jp2A19 GLU 52 HB3 0.01 -0.05 0.01 -0.04 1.99 1.92 2jp2A19 GLU 52 HG2 0.01 0.07 0.11 -0.04 2.34 2.49 2jp2A19 GLU 52 HG3 0.01 -0.05 -0.01 -0.04 2.34 2.25 2jp2A19 GLY 53 H 0.03 0.30 0.14 -0.55 8.43 8.36 2jp2A19 GLY 53 HA2 0.03 -0.01 0.28 -0.51 4.01 3.80 2jp2A19 GLY 53 HA3 0.06 0.13 0.62 -0.51 4.01 4.31 2jp2A19 ASN 54 H 0.04 0.12 0.14 -0.55 8.53 8.29 2jp2A19 ASN 54 HA 0.00 0.13 0.91 -0.75 4.76 5.05 2jp2A19 ASN 54 HB2 0.01 -0.04 0.09 -0.04 2.88 2.90 2jp2A19 ASN 54 HB3 0.02 -0.01 0.15 -0.04 2.79 2.91 2jp2A19 ASN 54 HD21 0.01 -0.05 0.01 -0.04 7.03 6.96 2jp2A19 ASN 54 HD22 0.00 0.09 0.01 -0.04 7.74 7.81 2jp2A19 GLY 55 H -0.04 0.11 0.08 -0.55 8.43 8.03 2jp2A19 GLY 55 HA2 -0.10 0.06 0.37 -0.51 4.01 3.83 2jp2A19 GLY 55 HA3 -0.23 0.22 0.78 -0.51 4.01 4.26 2jp2A19 ARG 56 H -0.14 0.18 0.10 -0.55 8.46 8.05 2jp2A19 ARG 56 HA -0.07 0.16 0.67 -0.75 4.34 4.34 2jp2A19 ARG 56 HB2 -0.05 0.01 0.07 -0.04 1.90 1.90 2jp2A19 ARG 56 HB3 -0.08 -0.01 0.12 -0.04 1.80 1.79 2jp2A19 ARG 56 HG2 -0.07 0.01 -0.21 -0.04 1.67 1.36 2jp2A19 ARG 56 HG3 -0.04 -0.00 0.02 -0.04 1.67 1.61 2jp2A19 ARG 56 HD2 -0.02 0.01 -0.06 -0.04 3.22 3.10 2jp2A19 ARG 56 HD3 -0.02 -0.02 -0.04 -0.04 3.22 3.10 2jp2A19 SER 57 H -0.26 0.16 0.06 -0.55 8.46 7.87 2jp2A19 SER 57 HA -0.06 0.08 0.69 -0.75 4.49 4.44 2jp2A19 SER 57 HB2 -0.37 -0.06 -0.19 -0.04 3.95 3.28 2jp2A19 SER 57 HB3 -0.23 0.05 -0.61 -0.04 3.93 3.09 2jp2A19 GLY 58 H 0.19 0.46 0.17 -0.55 8.43 8.71 2jp2A19 GLY 58 HA2 -0.18 0.20 0.73 -0.51 4.01 4.26 2jp2A19 GLY 58 HA3 0.14 -0.04 0.29 -0.51 4.01 3.89 2jp2A19 PHE 59 H -0.14 0.46 0.22 -0.55 8.34 8.34 2jp2A19 PHE 59 HA -0.08 0.28 0.91 -0.75 4.62 4.97 2jp2A19 PHE 59 HB2 -0.20 -0.03 0.19 -0.04 3.15 3.08 2jp2A19 PHE 59 HB3 -0.15 -0.02 0.00 -0.04 3.06 2.85 2jp2A19 PHE 59 HD2 -0.11 0.03 -0.01 -0.04 7.28 7.15 2jp2A19 PHE 59 HE2 -0.08 -0.02 -0.03 -0.04 7.38 7.22 2jp2A19 PHE 59 HZ -0.07 -0.03 -0.02 -0.04 7.32 7.16 2jp2A19 LEU 60 H 0.05 0.69 0.16 -0.55 8.37 8.72 2jp2A19 LEU 60 HA 0.10 0.07 0.89 -0.75 4.35 4.66 2jp2A19 LEU 60 HB2 0.24 0.04 -0.08 -0.04 1.64 1.79 2jp2A19 LEU 60 HB3 0.09 -0.04 0.11 -0.04 1.64 1.75 2jp2A19 LEU 60 HG 0.31 -0.03 -0.13 -0.04 1.64 1.74 2jp2A19 LEU 60 HD13 0.07 0.01 -0.09 -0.04 0.93 0.88 2jp2A19 LEU 60 HD23 0.16 -0.00 -0.40 -0.04 0.89 0.60 2jp2A19 ILE 61 H -0.01 0.64 0.17 -0.55 8.25 8.51 2jp2A19 ILE 61 HA -0.06 0.11 0.64 -0.75 4.18 4.12 2jp2A19 ILE 61 HB -0.07 -0.07 0.26 -0.04 1.89 1.97 2jp2A19 ILE 61 HG12 -0.44 0.00 -0.05 -0.04 1.49 0.96 2jp2A19 ILE 61 HG13 -0.23 0.12 0.08 -0.04 1.21 1.14 2jp2A19 ILE 61 HG23 -0.25 -0.02 -0.17 -0.04 0.93 0.45 2jp2A19 ILE 61 HD13 -1.02 -0.02 -0.05 -0.04 0.88 -0.25 2jp2A19 HIS 62 H 0.14 0.73 0.35 -0.55 8.41 9.08 2jp2A19 HIS 62 HA -0.02 0.11 0.70 -0.75 4.63 4.66 2jp2A19 HIS 62 HB2 -0.03 0.04 0.05 -0.04 3.26 3.29 2jp2A19 HIS 62 HB3 0.17 -0.04 0.28 -0.04 3.20 3.57 2jp2A19 HIS 62 HD2 -0.13 -0.01 -0.05 -0.04 6.97 6.74 2jp2A19 HIS 62 HE1 -0.09 -0.04 -0.15 -0.04 7.75 7.43 2jp2A19 GLY 63 H -0.13 0.68 0.19 -0.55 8.43 8.61 2jp2A19 GLY 63 HA2 -0.04 0.25 0.88 -0.51 4.01 4.59 2jp2A19 GLY 63 HA3 -0.05 -0.07 0.32 -0.51 4.01 3.70 2jp2A19 GLU 64 H -0.06 0.71 0.32 -0.55 8.60 9.03 2jp2A19 GLU 64 HA -0.10 0.25 0.93 -0.75 4.29 4.61 2jp2A19 GLU 64 HB2 -0.02 -0.07 0.06 -0.04 2.09 2.02 2jp2A19 GLU 64 HB3 -0.01 -0.03 -0.06 -0.04 1.99 1.84 2jp2A19 GLU 64 HG2 -0.11 -0.02 -0.34 -0.04 2.34 1.83 2jp2A19 GLU 64 HG3 -0.08 0.07 -0.26 -0.04 2.34 2.03 2jp2A19 ARG 65 H -0.04 0.46 0.34 -0.55 8.46 8.67 2jp2A19 ARG 65 HA -0.02 0.04 0.71 -0.75 4.34 4.31 2jp2A19 ARG 65 HB2 -0.02 -0.04 0.05 -0.04 1.90 1.85 2jp2A19 ARG 65 HB3 -0.01 -0.04 0.17 -0.04 1.80 1.87 2jp2A19 ARG 65 HG2 -0.00 0.08 -0.15 -0.04 1.67 1.56 2jp2A19 ARG 65 HG3 -0.01 0.02 0.09 -0.04 1.67 1.73 2jp2A19 ARG 65 HD2 -0.00 0.11 -0.24 -0.04 3.22 3.05 2jp2A19 ARG 65 HD3 -0.00 -0.07 -0.05 -0.04 3.22 3.06 2jp2A19 GLN 66 H -0.01 0.24 0.35 -0.55 8.47 8.51 2jp2A19 GLN 66 HA -0.00 -0.00 0.29 -0.75 4.36 3.90 2jp2A19 GLN 66 HB2 -0.00 0.08 -0.06 -0.04 2.15 2.13 2jp2A19 GLN 66 HB3 0.00 0.09 0.11 -0.04 2.02 2.18 2jp2A19 GLN 66 HG2 0.00 0.01 -0.05 -0.04 2.40 2.33 2jp2A19 GLN 66 HG3 0.00 0.03 -0.03 -0.04 2.39 2.35 2jp2A19 GLN 66 HE21 0.01 0.03 -0.04 -0.04 6.97 6.93 2jp2A19 GLN 66 HE22 0.00 0.01 -0.05 -0.04 7.69 7.61 2jp2A19 LYS 67 H 0.01 0.12 0.08 -0.55 8.42 8.07 2jp2A19 LYS 67 HA 0.01 0.04 0.38 -0.75 4.32 3.99 2jp2A19 LYS 67 HB2 0.01 -0.04 -0.12 -0.04 1.87 1.68 2jp2A19 LYS 67 HB3 0.01 0.18 0.20 -0.04 1.79 2.14 2jp2A19 LYS 67 HG2 0.01 0.05 -0.18 -0.04 1.46 1.30 2jp2A19 LYS 67 HG3 0.01 -0.02 0.00 -0.04 1.46 1.41 2jp2A19 LYS 67 HD2 0.01 0.00 -0.02 -0.04 1.69 1.64 2jp2A19 LYS 67 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 2jp2A19 LYS 67 HE2 0.01 0.04 0.01 -0.04 2.99 3.01 2jp2A19 LYS 67 HE3 0.01 0.00 0.00 -0.04 2.99 2.96 2jp2A19 ASP 68 H 0.01 0.58 0.19 -0.55 8.40 8.63 2jp2A19 ASP 68 HA 0.01 0.07 0.35 -0.75 4.63 4.31 2jp2A19 ASP 68 HB2 0.01 0.00 0.09 -0.04 2.71 2.77 2jp2A19 ASP 68 HB3 0.01 -0.05 -0.03 -0.04 2.70 2.59 2jp2A19 LYS 69 H 0.01 0.33 -0.30 -0.55 8.42 7.91 2jp2A19 LYS 69 HA 0.01 0.01 0.26 -0.75 4.32 3.84 2jp2A19 LYS 69 HB2 0.03 0.25 -0.06 -0.04 1.87 2.05 2jp2A19 LYS 69 HB3 0.05 -0.09 0.01 -0.04 1.79 1.72 2jp2A19 LYS 69 HG2 0.02 -0.10 -0.13 -0.04 1.46 1.21 2jp2A19 LYS 69 HG3 0.02 0.01 -0.47 -0.04 1.46 0.98 2jp2A19 LYS 69 HD2 0.04 -0.04 -0.06 -0.04 1.69 1.58 2jp2A19 LYS 69 HD3 0.02 -0.07 -0.07 -0.04 1.68 1.52 2jp2A19 LYS 69 HE2 0.02 0.23 -0.05 -0.04 2.99 3.15 2jp2A19 LYS 69 HE3 0.03 0.04 -0.05 -0.04 2.99 2.97 2jp2A19 LEU 70 H -0.00 0.11 0.19 -0.55 8.37 8.12 2jp2A19 LEU 70 HA 0.02 0.15 0.42 -0.75 4.35 4.19 2jp2A19 LEU 70 HB2 0.01 -0.01 0.06 -0.04 1.64 1.66 2jp2A19 LEU 70 HB3 0.02 0.21 -0.14 -0.04 1.64 1.68 2jp2A19 LEU 70 HG 0.01 0.06 -0.13 -0.04 1.64 1.54 2jp2A19 LEU 70 HD13 -0.00 -0.05 -0.09 -0.04 0.93 0.75 2jp2A19 LEU 70 HD23 -0.01 -0.01 -0.41 -0.04 0.89 0.42 2jp2A19 VAL 71 H -0.01 0.19 0.06 -0.55 8.24 7.93 2jp2A19 VAL 71 HA -0.24 0.11 0.31 -0.75 4.13 3.56 2jp2A19 VAL 71 HB -0.03 0.02 0.16 -0.04 2.12 2.22 2jp2A19 VAL 71 HG13 -0.22 0.00 -0.17 -0.04 0.97 0.54 2jp2A19 VAL 71 HG23 0.03 -0.00 -0.01 -0.04 0.95 0.93 2jp2A19 VAL 72 H -0.10 0.35 0.60 -0.55 8.24 8.54 2jp2A19 VAL 72 HA -0.03 0.15 0.76 -0.75 4.13 4.26 2jp2A19 VAL 72 HB -0.03 -0.08 0.03 -0.04 2.12 2.00 2jp2A19 VAL 72 HG13 -0.02 0.01 -0.02 -0.04 0.97 0.90 2jp2A19 VAL 72 HG23 -0.05 -0.02 -0.02 -0.04 0.95 0.82 2jp2A19 LEU 73 H -0.10 0.64 0.30 -0.55 8.37 8.66 2jp2A19 LEU 73 HA -0.11 0.18 0.91 -0.75 4.35 4.58 2jp2A19 LEU 73 HB2 -0.05 -0.08 0.13 -0.04 1.64 1.60 2jp2A19 LEU 73 HB3 -0.09 0.03 -0.04 -0.04 1.64 1.49 2jp2A19 LEU 73 HG 0.00 0.02 -0.08 -0.04 1.64 1.54 2jp2A19 LEU 73 HD13 -0.12 0.03 0.01 -0.04 0.93 0.81 2jp2A19 LEU 73 HD23 -0.03 -0.01 -0.34 -0.04 0.89 0.47 2jp2A19 GLU 74 H -0.15 0.23 0.05 -0.55 8.60 8.19 2jp2A19 GLU 74 HA -0.01 0.24 0.70 -0.75 4.29 4.47 2jp2A19 GLU 74 HB2 -0.02 0.05 -0.24 -0.04 2.09 1.84 2jp2A19 GLU 74 HB3 0.01 0.01 0.04 -0.04 1.99 2.00 2jp2A19 GLU 74 HG2 0.08 -0.06 -0.22 -0.04 2.34 2.10 2jp2A19 GLU 74 HG3 0.12 0.01 -0.06 -0.04 2.34 2.37 2jp2A19 CYS 75 H 0.03 0.57 0.07 -0.55 8.50 8.62 2jp2A19 CYS 75 HA 0.11 0.15 0.81 -0.75 4.58 4.90 2jp2A19 CYS 75 HB2 0.15 -0.02 0.13 -0.04 2.97 3.19 2jp2A19 CYS 75 HB3 0.30 0.01 -0.01 -0.04 2.97 3.22 2jp2A19 TYR 76 H 0.22 0.19 0.03 -0.55 8.29 8.18 2jp2A19 TYR 76 HA 0.05 0.14 0.82 -0.75 4.56 4.82 2jp2A19 TYR 76 HB2 0.04 -0.02 0.01 -0.04 3.06 3.06 2jp2A19 TYR 76 HB3 0.05 -0.01 0.14 -0.04 2.98 3.12 2jp2A19 TYR 76 HD2 0.03 -0.07 -0.17 -0.04 7.15 6.90 2jp2A19 TYR 76 HE2 0.00 0.02 -0.17 -0.04 6.85 6.66 2jp2A19 VAL 77 H -0.20 0.74 0.36 -0.55 8.24 8.59 2jp2A19 VAL 77 HA 0.00 0.05 0.95 -0.75 4.13 4.37 2jp2A19 VAL 77 HB -0.03 0.30 0.21 -0.04 2.12 2.56 2jp2A19 VAL 77 HG13 -0.01 -0.03 -0.04 -0.04 0.97 0.85 2jp2A19 VAL 77 HG23 -0.08 0.01 0.21 -0.04 0.95 1.04 2jp2A19 ARG 78 H 0.02 0.20 0.13 -0.55 8.46 8.26 2jp2A19 ARG 78 HA -0.12 0.06 0.35 -0.75 4.34 3.87 2jp2A19 ARG 78 HB2 0.20 0.07 -0.01 -0.04 1.90 2.12 2jp2A19 ARG 78 HB3 0.33 0.01 0.04 -0.04 1.80 2.14 2jp2A19 ARG 78 HG2 0.12 -0.03 0.18 -0.04 1.67 1.89 2jp2A19 ARG 78 HG3 0.10 -0.00 0.04 -0.04 1.67 1.77 2jp2A19 ARG 78 HD2 0.12 0.04 -0.01 -0.04 3.22 3.32 2jp2A19 ARG 78 HD3 0.17 0.01 0.02 -0.04 3.22 3.37 2jp2A19 LYS 79 H 0.05 -0.03 0.02 -0.55 8.42 7.90 2jp2A19 LYS 79 HA 0.05 0.21 0.53 -0.75 4.32 4.35 2jp2A19 LYS 79 HB2 0.08 0.10 -0.31 -0.04 1.87 1.70 2jp2A19 LYS 79 HB3 0.06 -0.07 -0.01 -0.04 1.79 1.73 2jp2A19 LYS 79 HG2 0.04 -0.04 0.17 -0.04 1.46 1.58 2jp2A19 LYS 79 HG3 0.03 0.13 0.11 -0.04 1.46 1.68 2jp2A19 LYS 79 HD2 0.03 0.03 0.04 -0.04 1.69 1.75 2jp2A19 LYS 79 HD3 0.05 0.04 0.01 -0.04 1.68 1.74 2jp2A19 LYS 79 HE2 0.06 -0.05 -0.02 -0.04 2.99 2.94 2jp2A19 LYS 79 HE3 0.04 -0.02 0.03 -0.04 2.99 3.00 2jp2A19 ASP 80 H 0.03 0.13 -0.01 -0.55 8.40 8.00 2jp2A19 ASP 80 HA 0.04 0.20 0.71 -0.75 4.63 4.82 2jp2A19 ASP 80 HB2 0.07 0.02 0.04 -0.04 2.71 2.80 2jp2A19 ASP 80 HB3 0.06 0.10 -0.18 -0.04 2.70 2.63 2jp2A19 LEU 81 H 0.04 0.27 -0.02 -0.55 8.37 8.11 2jp2A19 LEU 81 HA 0.04 0.00 0.57 -0.75 4.35 4.22 2jp2A19 LEU 81 HB2 -0.07 0.03 -0.09 -0.04 1.64 1.47 2jp2A19 LEU 81 HB3 -0.06 0.04 -0.06 -0.04 1.64 1.52 2jp2A19 LEU 81 HG -0.12 0.17 -0.13 -0.04 1.64 1.52 2jp2A19 LEU 81 HD13 -0.39 0.01 -0.10 -0.04 0.93 0.41 2jp2A19 LEU 81 HD23 -0.24 -0.03 0.04 -0.04 0.89 0.62 2jp2A19 VAL 82 H 0.16 0.12 0.11 -0.55 8.24 8.08 2jp2A19 VAL 82 HA 0.11 0.19 0.71 -0.75 4.13 4.38 2jp2A19 VAL 82 HB 0.13 0.05 0.03 -0.04 2.12 2.29 2jp2A19 VAL 82 HG13 0.12 0.02 0.05 -0.04 0.97 1.12 2jp2A19 VAL 82 HG23 0.26 0.05 0.23 -0.04 0.95 1.45 2jp2A19 TYR 83 H 0.34 -0.09 0.10 -0.55 8.29 8.09 2jp2A19 TYR 83 HA 0.27 0.12 0.33 -0.75 4.56 4.53 2jp2A19 TYR 83 HB2 -0.03 -0.09 -0.11 -0.04 3.06 2.80 2jp2A19 TYR 83 HB3 0.02 0.12 -0.03 -0.04 2.98 3.05 2jp2A19 TYR 83 HD2 -0.02 -0.00 -0.14 -0.04 7.15 6.95 2jp2A19 TYR 83 HE2 -0.29 0.01 -0.20 -0.04 6.85 6.33 2jp2A19 THR 84 H -0.17 0.53 0.21 -0.55 8.28 8.31 2jp2A19 THR 84 HA -0.11 0.22 0.93 -0.75 4.39 4.67 2jp2A19 THR 84 HB -0.48 -0.07 0.03 -0.04 4.32 3.76 2jp2A19 THR 84 HG23 -0.03 0.01 -0.16 -0.04 1.22 1.00 2jp2A19 LYS 85 H -0.41 0.23 0.09 -0.55 8.42 7.78 2jp2A19 LYS 85 HA -0.51 0.08 1.03 -0.75 4.32 4.16 2jp2A19 LYS 85 HB2 -0.23 0.16 -0.11 -0.04 1.87 1.64 2jp2A19 LYS 85 HB3 -1.38 -0.05 -0.04 -0.04 1.79 0.28 2jp2A19 LYS 85 HG2 -0.25 -0.02 0.13 -0.04 1.46 1.28 2jp2A19 LYS 85 HG3 -0.13 0.02 0.03 -0.04 1.46 1.35 2jp2A19 LYS 85 HD2 0.04 -0.01 -0.01 -0.04 1.69 1.66 2jp2A19 LYS 85 HD3 -0.01 -0.01 -0.00 -0.04 1.68 1.62 2jp2A19 LYS 85 HE2 0.02 -0.03 -0.06 -0.04 2.99 2.89 2jp2A19 LYS 85 HE3 0.11 0.03 -0.09 -0.04 2.99 2.99 2jp2A19 ALA 86 H 0.05 0.26 0.26 -0.55 8.40 8.43 2jp2A19 ALA 86 HA 0.02 0.08 0.47 -0.75 4.34 4.15 2jp2A19 ALA 86 HB3 0.01 -0.02 0.05 -0.04 1.41 1.42 2jp2A19 ASN 87 H -0.00 0.25 0.16 -0.55 8.53 8.39 2jp2A19 ASN 87 HA -0.02 0.28 0.86 -0.75 4.76 5.13 2jp2A19 ASN 87 HB2 0.03 -0.07 0.09 -0.04 2.88 2.90 2jp2A19 ASN 87 HB3 0.01 -0.03 0.05 -0.04 2.79 2.77 2jp2A19 ASN 87 HD21 -0.11 0.03 -0.03 -0.04 7.03 6.88 2jp2A19 ASN 87 HD22 -0.05 -0.02 -0.02 -0.04 7.74 7.61 2jp2A19 PRO 88 HA 0.05 0.12 0.28 -0.51 4.44 4.38 2jp2A19 PRO 88 HB2 0.05 -0.00 -0.01 -0.04 2.28 2.28 2jp2A19 PRO 88 HB3 0.04 0.05 0.07 -0.04 2.02 2.13 2jp2A19 PRO 88 HG2 0.02 0.04 0.07 -0.04 2.03 2.12 2jp2A19 PRO 88 HG3 0.02 0.09 0.07 -0.04 2.03 2.17 2jp2A19 PRO 88 HD2 0.02 0.06 0.18 -0.04 3.68 3.90 2jp2A19 PRO 88 HD3 0.00 0.24 0.20 -0.04 3.65 4.05 2jp2A19 THR 89 H 0.09 0.06 -0.48 -0.55 8.28 7.40 2jp2A19 THR 89 HA 0.48 0.18 0.80 -0.75 4.39 5.10 2jp2A19 THR 89 HB 0.12 0.05 0.14 -0.04 4.32 4.59 2jp2A19 THR 89 HG23 0.14 -0.01 -0.22 -0.04 1.22 1.09 2jp2A19 PHE 90 H 0.07 0.56 -0.30 -0.55 8.34 8.11 2jp2A19 PHE 90 HA -0.36 0.26 0.99 -0.75 4.62 4.75 2jp2A19 PHE 90 HB2 -0.21 0.01 -0.13 -0.04 3.15 2.78 2jp2A19 PHE 90 HB3 -0.23 -0.15 0.15 -0.04 3.06 2.79 2jp2A19 PHE 90 HD2 -0.34 -0.02 -0.32 -0.04 7.28 6.55 2jp2A19 PHE 90 HE2 -0.97 0.01 -0.21 -0.04 7.38 6.17 2jp2A19 PHE 90 HZ -1.54 -0.03 -0.24 -0.04 7.32 5.48 2jp2A19 HIS 91 H -0.65 0.68 0.24 -0.55 8.41 8.14 2jp2A19 HIS 91 HA -0.19 0.15 0.92 -0.75 4.63 4.75 2jp2A19 HIS 91 HB2 -0.53 -0.00 0.01 -0.04 3.26 2.69 2jp2A19 HIS 91 HB3 -0.47 -0.04 -0.08 -0.04 3.20 2.57 2jp2A19 HIS 91 HD2 -1.01 -0.01 -0.49 -0.04 6.97 5.41 2jp2A19 HIS 91 HE1 0.02 0.01 -0.07 -0.04 7.75 7.66 2jp2A19 HIS 92 H -0.20 0.81 0.34 -0.55 8.41 8.82 2jp2A19 HIS 92 HA -0.05 0.19 1.14 -0.75 4.63 5.16 2jp2A19 HIS 92 HB2 0.20 0.09 0.05 -0.04 3.26 3.57 2jp2A19 HIS 92 HB3 -0.11 -0.08 -0.14 -0.04 3.20 2.82 2jp2A19 HIS 92 HD2 -0.03 -0.15 0.06 -0.04 6.97 6.80 2jp2A19 HIS 92 HE1 0.10 0.00 -0.09 -0.04 7.75 7.72 2jp2A19 TRP 93 H -0.10 0.78 0.40 -0.55 7.97 8.50 2jp2A19 TRP 93 HA 0.20 0.06 0.79 -0.75 4.62 4.91 2jp2A19 TRP 93 HB2 0.22 -0.03 0.12 -0.04 3.23 3.49 2jp2A19 TRP 93 HB3 0.38 0.04 -0.11 -0.04 3.23 3.50 2jp2A19 TRP 93 HD1 0.29 0.01 -0.28 -0.04 7.22 7.20 2jp2A19 TRP 93 HE1 0.14 0.00 -0.11 -0.04 10.20 10.19 2jp2A19 TRP 93 HE3 0.33 -0.06 -0.41 -0.04 7.59 7.41 2jp2A19 TRP 93 HZ2 -0.03 -0.01 -0.14 -0.04 7.44 7.22 2jp2A19 TRP 93 HZ3 0.01 0.04 -0.30 -0.04 7.13 6.83 2jp2A19 TRP 93 HH2 -0.03 0.04 -0.26 -0.04 7.19 6.89 2jp2A19 LYS 94 H 0.38 0.19 0.24 -0.55 8.42 8.67 2jp2A19 LYS 94 HA 0.12 0.24 0.83 -0.75 4.32 4.75 2jp2A19 LYS 94 HB2 0.05 0.08 -0.19 -0.04 1.87 1.76 2jp2A19 LYS 94 HB3 0.08 0.00 -0.17 -0.04 1.79 1.67 2jp2A19 LYS 94 HG2 0.19 -0.11 -0.00 -0.04 1.46 1.50 2jp2A19 LYS 94 HG3 0.13 0.04 -0.19 -0.04 1.46 1.40 2jp2A19 LYS 94 HD2 0.11 0.00 -0.11 -0.04 1.69 1.64 2jp2A19 LYS 94 HD3 0.11 0.01 -0.07 -0.04 1.68 1.68 2jp2A19 LYS 94 HE2 0.05 -0.02 -0.12 -0.04 2.99 2.86 2jp2A19 LYS 94 HE3 0.02 0.10 -0.15 -0.04 2.99 2.91 2jp2A19 VAL 95 H 0.17 0.34 0.05 -0.55 8.24 8.25 2jp2A19 VAL 95 HA 0.17 0.21 0.95 -0.75 4.13 4.71 2jp2A19 VAL 95 HB 0.18 0.06 0.02 -0.04 2.12 2.34 2jp2A19 VAL 95 HG13 0.27 -0.00 -0.19 -0.04 0.97 1.01 2jp2A19 VAL 95 HG23 0.33 -0.06 0.06 -0.04 0.95 1.24 2jp2A19 ASP 96 H 0.15 0.15 0.08 -0.55 8.40 8.23 2jp2A19 ASP 96 HA 0.07 0.25 0.97 -0.75 4.63 5.16 2jp2A19 ASP 96 HB2 0.10 -0.02 0.23 -0.04 2.71 2.98 2jp2A19 ASP 96 HB3 0.06 0.04 0.17 -0.04 2.70 2.93 2jp2A19 ASN 97 H 0.04 0.26 -0.18 -0.55 8.53 8.10 2jp2A19 ASN 97 HA -0.01 0.05 0.32 -0.75 4.76 4.37 2jp2A19 ASN 97 HB2 -0.00 -0.01 -0.14 -0.04 2.88 2.69 2jp2A19 ASN 97 HB3 -0.01 0.19 0.25 -0.04 2.79 3.17 2jp2A19 ASN 97 HD21 -0.01 0.01 -0.02 -0.04 7.03 6.97 2jp2A19 ASN 97 HD22 -0.03 0.00 -0.02 -0.04 7.74 7.65 2jp2A19 ARG 98 H -0.03 0.60 -0.20 -0.55 8.46 8.28 2jp2A19 ARG 98 HA -0.25 0.06 0.42 -0.75 4.34 3.82 2jp2A19 ARG 98 HB2 -0.06 0.07 0.18 -0.04 1.90 2.05 2jp2A19 ARG 98 HB3 -0.17 -0.08 0.05 -0.04 1.80 1.56 2jp2A19 ARG 98 HG2 -0.34 -0.02 -0.01 -0.04 1.67 1.26 2jp2A19 ARG 98 HG3 -0.57 0.05 0.11 -0.04 1.67 1.22 2jp2A19 ARG 98 HD2 -0.08 -0.01 0.11 -0.04 3.22 3.20 2jp2A19 ARG 98 HD3 -0.10 -0.02 0.10 -0.04 3.22 3.16 2jp2A19 LYS 99 H -0.50 0.22 0.27 -0.55 8.42 7.85 2jp2A19 LYS 99 HA -0.33 0.21 1.14 -0.75 4.32 4.59 2jp2A19 LYS 99 HB2 -0.15 0.04 -0.04 -0.04 1.87 1.68 2jp2A19 LYS 99 HB3 -0.36 -0.04 0.11 -0.04 1.79 1.46 2jp2A19 LYS 99 HG2 0.38 0.05 -0.12 -0.04 1.46 1.72 2jp2A19 LYS 99 HG3 0.17 -0.02 -0.23 -0.04 1.46 1.34 2jp2A19 LYS 99 HD2 -0.00 -0.02 -0.10 -0.04 1.69 1.53 2jp2A19 LYS 99 HD3 0.20 -0.03 -0.13 -0.04 1.68 1.68 2jp2A19 LYS 99 HE2 0.11 -0.02 -0.12 -0.04 2.99 2.91 2jp2A19 LYS 99 HE3 -0.06 0.02 -0.07 -0.04 2.99 2.84 2jp2A19 PHE 100 H -0.50 0.74 0.42 -0.55 8.34 8.45 2jp2A19 PHE 100 HA -0.07 0.03 1.03 -0.75 4.62 4.86 2jp2A19 PHE 100 HB2 -1.53 -0.02 0.01 -0.04 3.15 1.56 2jp2A19 PHE 100 HB3 -0.36 0.07 0.16 -0.04 3.06 2.88 2jp2A19 PHE 100 HD2 -0.09 0.00 -0.05 -0.04 7.28 7.10 2jp2A19 PHE 100 HE2 0.09 -0.01 -0.06 -0.04 7.38 7.36 2jp2A19 PHE 100 HZ 0.07 0.03 -0.03 -0.04 7.32 7.34 2jp2A19 GLY 101 H -0.11 0.66 0.33 -0.55 8.43 8.77 2jp2A19 GLY 101 HA2 -0.50 0.23 1.10 -0.51 4.01 4.32 2jp2A19 GLY 101 HA3 -0.58 -0.05 0.16 -0.51 4.01 3.03 2jp2A19 LEU 102 H -0.64 0.77 0.29 -0.55 8.37 8.24 2jp2A19 LEU 102 HA -0.26 0.10 0.90 -0.75 4.35 4.34 2jp2A19 LEU 102 HB2 0.40 -0.00 -0.23 -0.04 1.64 1.77 2jp2A19 LEU 102 HB3 -0.19 -0.02 0.06 -0.04 1.64 1.45 2jp2A19 LEU 102 HG -0.14 0.00 -0.17 -0.04 1.64 1.30 2jp2A19 LEU 102 HD13 -0.43 -0.00 -0.15 -0.04 0.93 0.31 2jp2A19 LEU 102 HD23 -0.44 0.01 -0.45 -0.04 0.89 -0.03 2jp2A19 THR 103 H -0.39 0.77 0.26 -0.55 8.28 8.38 2jp2A19 THR 103 HA -0.55 0.29 1.11 -0.75 4.39 4.49 2jp2A19 THR 103 HB -0.16 -0.04 0.21 -0.04 4.32 4.29 2jp2A19 THR 103 HG23 -0.04 0.06 -0.02 -0.04 1.22 1.18 2jp2A19 PHE 104 H -0.42 0.56 0.25 -0.55 8.34 8.18 2jp2A19 PHE 104 HA 0.01 -0.01 0.44 -0.75 4.62 4.32 2jp2A19 PHE 104 HB2 0.03 0.05 0.04 -0.04 3.15 3.24 2jp2A19 PHE 104 HB3 0.08 -0.15 0.06 -0.04 3.06 3.01 2jp2A19 PHE 104 HD2 0.05 -0.01 -0.05 -0.04 7.28 7.23 2jp2A19 PHE 104 HE2 -0.08 0.04 -0.14 -0.04 7.38 7.16 2jp2A19 PHE 104 HZ 0.16 0.01 -0.11 -0.04 7.32 7.35 2jp2A19 GLN 105 H 0.23 -0.03 0.22 -0.55 8.47 8.34 2jp2A19 GLN 105 HA 0.08 0.27 0.91 -0.75 4.36 4.86 2jp2A19 GLN 105 HB2 0.09 -0.08 0.20 -0.04 2.15 2.32 2jp2A19 GLN 105 HB3 0.06 0.04 0.06 -0.04 2.02 2.14 2jp2A19 GLN 105 HG2 0.05 0.08 -0.05 -0.04 2.40 2.44 2jp2A19 GLN 105 HG3 0.08 -0.06 0.05 -0.04 2.39 2.42 2jp2A19 GLN 105 HE21 0.03 -0.00 -0.03 -0.04 6.97 6.92 2jp2A19 GLN 105 HE22 0.03 0.03 -0.01 -0.04 7.69 7.69 2jp2A19 SER 106 H 0.11 -0.04 0.25 -0.55 8.46 8.23 2jp2A19 SER 106 HA 0.04 0.36 0.90 -0.75 4.49 5.04 2jp2A19 SER 106 HB2 0.03 -0.17 0.11 -0.04 3.95 3.88 2jp2A19 SER 106 HB3 0.02 0.08 0.15 -0.04 3.93 4.13 2jp2A19 PRO 107 HA -0.03 0.10 0.41 -0.51 4.44 4.41 2jp2A19 PRO 107 HB2 -0.01 0.04 0.03 -0.04 2.28 2.29 2jp2A19 PRO 107 HB3 -0.01 0.09 0.10 -0.04 2.02 2.16 2jp2A19 PRO 107 HG2 0.00 0.09 0.09 -0.04 2.03 2.18 2jp2A19 PRO 107 HG3 0.01 0.09 0.08 -0.04 2.03 2.17 2jp2A19 PRO 107 HD2 0.01 0.11 0.24 -0.04 3.68 3.99 2jp2A19 PRO 107 HD3 0.02 0.23 0.21 -0.04 3.65 4.08 2jp2A19 ALA 108 H -0.01 0.09 -0.35 -0.55 8.40 7.58 2jp2A19 ALA 108 HA -0.05 0.14 0.38 -0.75 4.34 4.06 2jp2A19 ALA 108 HB3 -0.03 0.02 0.07 -0.04 1.41 1.43 2jp2A19 ASP 109 H -0.00 0.08 -0.03 -0.55 8.40 7.90 2jp2A19 ASP 109 HA -0.15 0.12 0.42 -0.75 4.63 4.27 2jp2A19 ASP 109 HB2 0.33 0.06 0.02 -0.04 2.71 3.09 2jp2A19 ASP 109 HB3 0.06 0.06 0.12 -0.04 2.70 2.91 2jp2A19 ALA 110 H -0.06 0.46 -0.07 -0.55 8.40 8.19 2jp2A19 ALA 110 HA -1.39 0.03 0.36 -0.75 4.34 2.58 2jp2A19 ALA 110 HB3 -0.29 0.02 0.05 -0.04 1.41 1.15 2jp2A19 ARG 111 H -0.15 0.57 -0.17 -0.55 8.46 8.16 2jp2A19 ARG 111 HA -0.10 0.01 0.36 -0.75 4.34 3.86 2jp2A19 ARG 111 HB2 -0.07 0.15 0.21 -0.04 1.90 2.15 2jp2A19 ARG 111 HB3 -0.08 0.06 0.13 -0.04 1.80 1.87 2jp2A19 ARG 111 HG2 -0.05 -0.04 -0.01 -0.04 1.67 1.54 2jp2A19 ARG 111 HG3 -0.05 -0.02 0.07 -0.04 1.67 1.63 2jp2A19 ARG 111 HD2 -0.04 -0.01 0.00 -0.04 3.22 3.14 2jp2A19 ARG 111 HD3 -0.04 0.00 -0.02 -0.04 3.22 3.12 2jp2A19 ALA 112 H -0.15 0.44 -0.26 -0.55 8.40 7.88 2jp2A19 ALA 112 HA -0.14 0.02 0.41 -0.75 4.34 3.88 2jp2A19 ALA 112 HB3 -0.29 0.03 0.12 -0.04 1.41 1.23 2jp2A19 PHE 113 H -0.14 0.62 -0.12 -0.55 8.34 8.14 2jp2A19 PHE 113 HA -0.04 0.02 0.42 -0.75 4.62 4.27 2jp2A19 PHE 113 HB2 -0.12 0.12 0.13 -0.04 3.15 3.23 2jp2A19 PHE 113 HB3 0.22 -0.03 -0.04 -0.04 3.06 3.16 2jp2A19 PHE 113 HD2 0.01 0.01 -0.16 -0.04 7.28 7.10 2jp2A19 PHE 113 HE2 0.05 -0.04 -0.10 -0.04 7.38 7.24 2jp2A19 PHE 113 HZ 0.03 0.01 -0.06 -0.04 7.32 7.26 2jp2A19 ASP 114 H -0.01 0.57 -0.09 -0.55 8.40 8.32 2jp2A19 ASP 114 HA 0.16 0.05 0.43 -0.75 4.63 4.51 2jp2A19 ASP 114 HB2 -0.01 0.07 0.21 -0.04 2.71 2.93 2jp2A19 ASP 114 HB3 0.05 -0.01 0.01 -0.04 2.70 2.71 2jp2A19 ARG 115 H -0.02 0.63 0.01 -0.55 8.46 8.52 2jp2A19 ARG 115 HA -0.01 0.03 0.43 -0.75 4.34 4.04 2jp2A19 ARG 115 HB2 -0.05 0.08 0.10 -0.04 1.90 1.99 2jp2A19 ARG 115 HB3 -0.03 -0.03 0.07 -0.04 1.80 1.77 2jp2A19 ARG 115 HG2 -0.03 0.16 0.15 -0.04 1.67 1.91 2jp2A19 ARG 115 HG3 -0.03 -0.03 0.03 -0.04 1.67 1.59 2jp2A19 ARG 115 HD2 -0.01 -0.00 0.03 -0.04 3.22 3.19 2jp2A19 ARG 115 HD3 -0.00 -0.03 -0.05 -0.04 3.22 3.09 2jp2A19 GLY 116 H -0.04 0.37 -0.42 -0.55 8.43 7.80 2jp2A19 GLY 116 HA2 -0.06 0.00 0.42 -0.51 4.01 3.86 2jp2A19 GLY 116 HA3 -0.07 0.10 0.33 -0.51 4.01 3.86 2jp2A19 VAL 117 H -0.00 0.72 -0.07 -0.55 8.24 8.34 2jp2A19 VAL 117 HA -0.20 -0.00 0.42 -0.75 4.13 3.60 2jp2A19 VAL 117 HB -0.15 -0.02 0.09 -0.04 2.12 2.00 2jp2A19 VAL 117 HG13 0.18 0.06 0.10 -0.04 0.97 1.27 2jp2A19 VAL 117 HG23 -0.05 -0.01 -0.07 -0.04 0.95 0.78 2jp2A19 ARG 118 H 0.00 0.52 -0.19 -0.55 8.46 8.24 2jp2A19 ARG 118 HA -0.00 0.03 0.44 -0.75 4.34 4.06 2jp2A19 ARG 118 HB2 0.02 0.04 0.12 -0.04 1.90 2.05 2jp2A19 ARG 118 HB3 -0.00 0.10 0.17 -0.04 1.80 2.02 2jp2A19 ARG 118 HG2 0.00 -0.03 -0.01 -0.04 1.67 1.60 2jp2A19 ARG 118 HG3 -0.01 -0.00 -0.22 -0.04 1.67 1.40 2jp2A19 ARG 118 HD2 0.01 -0.01 0.10 -0.04 3.22 3.28 2jp2A19 ARG 118 HD3 0.02 0.00 0.02 -0.04 3.22 3.22 2jp2A19 LYS 119 H -0.04 0.59 -0.17 -0.55 8.42 8.24 2jp2A19 LYS 119 HA -0.03 -0.01 0.42 -0.75 4.32 3.95 2jp2A19 LYS 119 HB2 -0.03 0.02 0.14 -0.04 1.87 1.96 2jp2A19 LYS 119 HB3 -0.05 0.17 0.19 -0.04 1.79 2.06 2jp2A19 LYS 119 HG2 -0.02 -0.02 -0.01 -0.04 1.46 1.37 2jp2A19 LYS 119 HG3 -0.02 -0.01 -0.21 -0.04 1.46 1.19 2jp2A19 LYS 119 HD2 -0.01 -0.04 0.09 -0.04 1.69 1.68 2jp2A19 LYS 119 HD3 -0.02 -0.00 0.03 -0.04 1.68 1.65 2jp2A19 LYS 119 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 2jp2A19 LYS 119 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 2jp2A19 ALA 120 H -0.12 0.55 -0.20 -0.55 8.40 8.09 2jp2A19 ALA 120 HA -0.14 -0.01 0.37 -0.75 4.34 3.81 2jp2A19 ALA 120 HB3 -0.51 0.03 0.09 -0.04 1.41 0.98 2jp2A19 ILE 121 H -0.11 0.71 -0.14 -0.55 8.25 8.16 2jp2A19 ILE 121 HA -0.07 -0.02 0.35 -0.75 4.18 3.68 2jp2A19 ILE 121 HB -0.03 0.14 0.19 -0.04 1.89 2.15 2jp2A19 ILE 121 HG12 -0.07 0.30 0.07 -0.04 1.49 1.75 2jp2A19 ILE 121 HG13 -0.00 -0.02 -0.01 -0.04 1.21 1.14 2jp2A19 ILE 121 HG23 -0.00 -0.02 -0.08 -0.04 0.93 0.78 2jp2A19 ILE 121 HD13 -0.05 -0.03 -0.02 -0.04 0.88 0.74 2jp2A19 GLU 122 H -0.03 0.58 -0.15 -0.55 8.60 8.46 2jp2A19 GLU 122 HA -0.01 -0.01 0.37 -0.75 4.29 3.89 2jp2A19 GLU 122 HB2 -0.01 0.17 0.24 -0.04 2.09 2.45 2jp2A19 GLU 122 HB3 -0.01 -0.03 0.04 -0.04 1.99 1.95 2jp2A19 GLU 122 HG2 -0.01 0.30 0.09 -0.04 2.34 2.67 2jp2A19 GLU 122 HG3 -0.01 -0.08 0.00 -0.04 2.34 2.22 2jp2A19 ASP 123 H -0.01 0.56 -0.08 -0.55 8.40 8.33 2jp2A19 ASP 123 HA 0.01 0.01 0.33 -0.75 4.63 4.22 2jp2A19 ASP 123 HB2 0.02 -0.01 0.08 -0.04 2.71 2.76 2jp2A19 ASP 123 HB3 0.05 0.07 0.08 -0.04 2.70 2.86 2jp2A19 LEU 124 H 0.01 0.58 -0.17 -0.55 8.37 8.25 2jp2A19 LEU 124 HA 0.07 -0.06 0.41 -0.75 4.35 4.01 2jp2A19 LEU 124 HB2 0.07 0.01 0.07 -0.04 1.64 1.75 2jp2A19 LEU 124 HB3 -0.01 0.03 0.09 -0.04 1.64 1.70 2jp2A19 LEU 124 HG 0.03 0.03 -0.25 -0.04 1.64 1.41 2jp2A19 LEU 124 HD13 0.15 0.00 0.05 -0.04 0.93 1.09 2jp2A19 LEU 124 HD23 -0.01 -0.06 -0.26 -0.04 0.89 0.52 2jp2A19 ILE 125 H 0.00 0.56 -0.18 -0.55 8.25 8.08 2jp2A19 ILE 125 HA 0.01 0.03 0.51 -0.75 4.18 3.97 2jp2A19 ILE 125 HB 0.00 0.08 0.16 -0.04 1.89 2.10 2jp2A19 ILE 125 HG12 -0.00 0.17 0.10 -0.04 1.49 1.71 2jp2A19 ILE 125 HG13 0.01 -0.09 0.01 -0.04 1.21 1.10 2jp2A19 ILE 125 HG23 0.01 -0.03 -0.09 -0.04 0.93 0.77 2jp2A19 ILE 125 HD13 0.01 -0.02 -0.05 -0.04 0.88 0.78 2jp2A19 GLU 126 H 0.00 0.58 0.02 -0.55 8.60 8.65 2jp2A19 GLU 126 HA 0.00 0.15 0.51 -0.75 4.29 4.20 2jp2A19 GLU 126 HB2 0.00 -0.05 0.05 -0.04 2.09 2.05 2jp2A19 GLU 126 HB3 0.00 0.08 -0.15 -0.04 1.99 1.88 2jp2A19 GLU 126 HG2 0.00 -0.04 -0.13 -0.04 2.34 2.13 2jp2A19 GLU 126 HG3 0.00 0.04 0.04 -0.04 2.34 2.38