============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 7 1.000 3.338 22.914 0.647 -99.200 -91.000 TYR 11 0.840 13.155 7.954 -0.173 -99.200 -91.000 TYR 18 0.840 6.798 17.199 -5.270 -99.200 -91.000 PHE 19 1.000 5.741 24.736 -8.086 -99.200 -91.000 HIS 23 0.900 2.002 19.193 -6.942 -99.200 -91.000 HIS 27 0.900 7.367 12.803 -5.047 -99.200 -91.000 HIS 31 0.900 10.278 9.413 -2.548 -99.200 -91.000 TYR 37 0.840 10.426 1.714 7.738 -99.200 -91.000 PHE 41 1.000 12.500 -13.554 16.332 -99.200 -91.000 PHE 48 1.000 10.209 -7.376 6.196 -99.200 -91.000 HIS 57 0.900 9.354 -10.063 9.247 -99.200 -91.000 HIS 61 0.900 10.244 -12.858 13.538 -99.200 -91.000 PHE 67 1.000 -6.111 -9.524 9.510 -99.200 -91.000 PHE 76 1.000 -6.785 -17.847 7.364 -99.200 -91.000 HIS 81 0.900 -1.531 -15.305 3.831 -99.200 -91.000 HIS 85 0.900 -10.528 -19.793 5.155 -99.200 -91.000 HIS 89 0.900 -15.406 -21.488 4.741 -99.200 -91.000 PHE 95 1.000 -7.409 -15.326 -9.946 -99.200 -91.000 TRP 99 1.040 -3.301 -23.902 -20.960 -99.200 -91.000 TRP6 99 1.020 -1.640 -25.027 -22.275 -99.200 -91.000 PHE 106 1.000 -7.345 -23.950 -10.850 -99.200 -91.000 HIS 115 0.900 -5.277 -26.330 -14.357 -99.200 -91.000 HIS 116 0.900 -3.289 -20.965 -17.369 -99.200 -91.000 HIS 119 0.900 -4.063 -27.569 -19.224 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpaA4 ALA 1 HA 0.01 -0.05 0.14 -0.75 4.34 3.69 2jpaA4 ALA 1 HB3 -0.03 -0.01 0.04 -0.04 1.41 1.37 2jpaA4 SER 2 H 0.03 0.43 0.12 -0.55 8.46 8.48 2jpaA4 SER 2 HA 0.10 -0.01 0.41 -0.75 4.49 4.25 2jpaA4 SER 2 HB2 0.19 -0.22 0.10 -0.04 3.95 3.99 2jpaA4 SER 2 HB3 0.28 0.09 0.09 -0.04 3.93 4.36 2jpaA4 GLU 3 H 0.07 0.08 0.13 -0.55 8.60 8.34 2jpaA4 GLU 3 HA 0.03 0.07 0.45 -0.75 4.29 4.08 2jpaA4 GLU 3 HB2 0.03 -0.00 0.14 -0.04 2.09 2.22 2jpaA4 GLU 3 HB3 0.04 -0.07 0.15 -0.04 1.99 2.08 2jpaA4 GLU 3 HG2 0.02 0.02 -0.15 -0.04 2.34 2.19 2jpaA4 GLU 3 HG3 0.02 0.01 0.05 -0.04 2.34 2.38 2jpaA4 LYS 4 H 0.07 -0.00 -0.07 -0.55 8.42 7.87 2jpaA4 LYS 4 HA 0.02 0.17 0.78 -0.75 4.32 4.54 2jpaA4 LYS 4 HB2 0.08 -0.02 -0.02 -0.04 1.87 1.87 2jpaA4 LYS 4 HB3 0.04 0.02 0.07 -0.04 1.79 1.88 2jpaA4 LYS 4 HG2 0.04 -0.09 -0.10 -0.04 1.46 1.27 2jpaA4 LYS 4 HG3 0.05 -0.01 -0.01 -0.04 1.46 1.45 2jpaA4 LYS 4 HD2 0.02 -0.00 0.03 -0.04 1.69 1.70 2jpaA4 LYS 4 HD3 0.02 0.12 -0.08 -0.04 1.68 1.70 2jpaA4 LYS 4 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 2jpaA4 LYS 4 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 2jpaA4 ARG 5 H -0.02 0.05 0.11 -0.55 8.46 8.05 2jpaA4 ARG 5 HA -0.06 0.14 0.43 -0.75 4.34 4.09 2jpaA4 ARG 5 HB2 -0.08 -0.09 0.19 -0.04 1.90 1.88 2jpaA4 ARG 5 HB3 -0.17 0.08 0.04 -0.04 1.80 1.72 2jpaA4 ARG 5 HG2 -0.06 -0.04 0.05 -0.04 1.67 1.57 2jpaA4 ARG 5 HG3 -0.07 0.06 0.05 -0.04 1.67 1.66 2jpaA4 ARG 5 HD2 -0.02 -0.07 0.05 -0.04 3.22 3.14 2jpaA4 ARG 5 HD3 -0.03 -0.02 0.02 -0.04 3.22 3.15 2jpaA4 PRO 6 HA -0.04 0.07 0.54 -0.51 4.44 4.50 2jpaA4 PRO 6 HB2 -0.18 0.08 0.21 -0.04 2.28 2.34 2jpaA4 PRO 6 HB3 -0.13 -0.01 0.08 -0.04 2.02 1.92 2jpaA4 PRO 6 HG2 -0.11 0.00 -0.09 -0.04 2.03 1.79 2jpaA4 PRO 6 HG3 -0.08 0.05 -0.02 -0.04 2.03 1.93 2jpaA4 PRO 6 HD2 -0.10 0.03 0.17 -0.04 3.68 3.74 2jpaA4 PRO 6 HD3 -0.05 0.30 0.23 -0.04 3.65 4.09 2jpaA4 PHE 7 H 0.11 0.61 0.25 -0.55 8.34 8.76 2jpaA4 PHE 7 HA 0.03 0.22 0.79 -0.75 4.62 4.91 2jpaA4 PHE 7 HB2 0.15 -0.15 -0.24 -0.04 3.15 2.86 2jpaA4 PHE 7 HB3 0.10 0.03 -0.02 -0.04 3.06 3.13 2jpaA4 PHE 7 HD2 0.06 0.03 -0.22 -0.04 7.28 7.11 2jpaA4 PHE 7 HE2 0.04 0.07 -0.01 -0.04 7.38 7.44 2jpaA4 PHE 7 HZ 0.03 -0.01 -0.01 -0.04 7.32 7.30 2jpaA4 MET 8 H 0.23 0.24 0.14 -0.55 8.47 8.53 2jpaA4 MET 8 HA 0.22 0.20 0.62 -0.75 4.52 4.80 2jpaA4 MET 8 HB2 0.09 0.14 -0.13 -0.04 2.15 2.21 2jpaA4 MET 8 HB3 0.05 0.01 -0.14 -0.04 2.03 1.91 2jpaA4 MET 8 HG2 0.09 0.03 -0.38 -0.04 2.63 2.33 2jpaA4 MET 8 HG3 0.04 0.05 -0.12 -0.04 2.56 2.49 2jpaA4 MET 8 HE3 0.04 -0.00 -0.07 -0.04 2.10 2.02 2jpaA4 CYS 9 H 0.27 0.72 0.13 -0.55 8.50 9.07 2jpaA4 CYS 9 HA 0.19 0.06 0.63 -0.75 4.58 4.70 2jpaA4 CYS 9 HB2 0.50 0.08 0.05 -0.04 2.97 3.56 2jpaA4 CYS 9 HB3 0.34 -0.15 0.13 -0.04 2.97 3.25 2jpaA4 ALA 10 H 0.12 0.14 0.16 -0.55 8.40 8.27 2jpaA4 ALA 10 HA 0.05 0.22 0.54 -0.75 4.34 4.40 2jpaA4 ALA 10 HB3 0.06 0.02 0.07 -0.04 1.41 1.52 2jpaA4 TYR 11 H 0.11 -0.05 -0.19 -0.55 8.29 7.61 2jpaA4 TYR 11 HA -0.16 0.21 0.55 -0.75 4.56 4.41 2jpaA4 TYR 11 HB2 -0.59 0.03 0.09 -0.04 3.06 2.55 2jpaA4 TYR 11 HB3 -0.84 -0.10 0.11 -0.04 2.98 2.11 2jpaA4 TYR 11 HD2 -0.30 -0.03 -0.09 -0.04 7.15 6.69 2jpaA4 TYR 11 HE2 -0.05 0.09 -0.05 -0.04 6.85 6.79 2jpaA4 PRO 12 HA -0.18 0.11 0.24 -0.51 4.44 4.10 2jpaA4 PRO 12 HB2 -0.41 0.03 0.02 -0.04 2.28 1.87 2jpaA4 PRO 12 HB3 -0.20 0.05 0.08 -0.04 2.02 1.91 2jpaA4 PRO 12 HG2 -0.28 0.04 0.09 -0.04 2.03 1.84 2jpaA4 PRO 12 HG3 -0.19 0.08 0.11 -0.04 2.03 1.99 2jpaA4 PRO 12 HD2 -0.95 0.08 0.22 -0.04 3.68 2.99 2jpaA4 PRO 12 HD3 -0.24 0.27 0.34 -0.04 3.65 3.98 2jpaA4 GLY 13 H -1.13 0.05 -0.39 -0.55 8.43 6.42 2jpaA4 GLY 13 HA2 -0.07 0.16 0.54 -0.51 4.01 4.14 2jpaA4 GLY 13 HA3 0.05 0.00 0.25 -0.51 4.01 3.80 2jpaA4 CYS 14 H 0.00 0.41 -0.43 -0.55 8.50 7.93 2jpaA4 CYS 14 HA 0.19 0.20 0.84 -0.75 4.58 5.06 2jpaA4 CYS 14 HB2 0.54 0.03 -0.04 -0.04 2.97 3.46 2jpaA4 CYS 14 HB3 0.23 -0.03 0.16 -0.04 2.97 3.30 2jpaA4 ASN 15 H 0.12 0.12 0.07 -0.55 8.53 8.29 2jpaA4 ASN 15 HA 0.07 0.26 0.32 -0.75 4.76 4.66 2jpaA4 ASN 15 HB2 0.02 0.12 0.14 -0.04 2.88 3.12 2jpaA4 ASN 15 HB3 0.02 -0.04 0.13 -0.04 2.79 2.85 2jpaA4 ASN 15 HD21 0.01 0.24 -0.72 -0.04 7.03 6.52 2jpaA4 ASN 15 HD22 -0.05 0.54 -0.22 -0.04 7.74 7.97 2jpaA4 LYS 16 H 0.16 -0.12 -0.33 -0.55 8.42 7.58 2jpaA4 LYS 16 HA -0.02 0.18 0.52 -0.75 4.32 4.24 2jpaA4 LYS 16 HB2 0.03 -0.10 0.00 -0.04 1.87 1.76 2jpaA4 LYS 16 HB3 -0.16 0.04 0.10 -0.04 1.79 1.73 2jpaA4 LYS 16 HG2 -0.00 0.07 -0.01 -0.04 1.46 1.47 2jpaA4 LYS 16 HG3 0.08 0.03 -0.10 -0.04 1.46 1.43 2jpaA4 LYS 16 HD2 -0.06 -0.01 0.02 -0.04 1.69 1.60 2jpaA4 LYS 16 HD3 0.02 0.05 0.02 -0.04 1.68 1.73 2jpaA4 LYS 16 HE2 0.07 0.01 0.01 -0.04 2.99 3.04 2jpaA4 LYS 16 HE3 0.17 0.00 0.03 -0.04 2.99 3.15 2jpaA4 ARG 17 H -0.17 0.12 0.18 -0.55 8.46 8.04 2jpaA4 ARG 17 HA -0.01 0.23 0.84 -0.75 4.34 4.64 2jpaA4 ARG 17 HB2 -0.19 0.12 0.16 -0.04 1.90 1.94 2jpaA4 ARG 17 HB3 -0.11 0.02 0.09 -0.04 1.80 1.76 2jpaA4 ARG 17 HG2 -0.15 0.04 0.03 -0.04 1.67 1.55 2jpaA4 ARG 17 HG3 -0.21 -0.09 0.09 -0.04 1.67 1.42 2jpaA4 ARG 17 HD2 -0.22 -0.02 -0.08 -0.04 3.22 2.85 2jpaA4 ARG 17 HD3 -0.54 -0.09 -0.53 -0.04 3.22 2.01 2jpaA4 TYR 18 H -0.01 0.79 0.27 -0.55 8.29 8.78 2jpaA4 TYR 18 HA -0.02 0.15 0.70 -0.75 4.56 4.64 2jpaA4 TYR 18 HB2 0.15 -0.01 -0.27 -0.04 3.06 2.89 2jpaA4 TYR 18 HB3 0.28 -0.14 -0.06 -0.04 2.98 3.02 2jpaA4 TYR 18 HD2 -0.33 -0.05 -0.30 -0.04 7.15 6.43 2jpaA4 TYR 18 HE2 -0.28 -0.03 -0.13 -0.04 6.85 6.37 2jpaA4 PHE 19 H 0.94 0.03 0.13 -0.55 8.34 8.88 2jpaA4 PHE 19 HA 0.25 0.26 0.92 -0.75 4.62 5.30 2jpaA4 PHE 19 HB2 -0.00 -0.07 0.11 -0.04 3.15 3.15 2jpaA4 PHE 19 HB3 0.05 0.04 0.02 -0.04 3.06 3.13 2jpaA4 PHE 19 HD2 0.14 -0.03 -0.01 -0.04 7.28 7.34 2jpaA4 PHE 19 HE2 0.02 0.05 -0.02 -0.04 7.38 7.38 2jpaA4 PHE 19 HZ 0.01 0.06 -0.02 -0.04 7.32 7.32 2jpaA4 LYS 20 H -0.43 0.02 0.14 -0.55 8.42 7.60 2jpaA4 LYS 20 HA -0.09 0.23 0.79 -0.75 4.32 4.50 2jpaA4 LYS 20 HB2 -0.94 0.02 0.20 -0.04 1.87 1.11 2jpaA4 LYS 20 HB3 -0.18 -0.22 0.06 -0.04 1.79 1.41 2jpaA4 LYS 20 HG2 -0.09 0.06 0.05 -0.04 1.46 1.44 2jpaA4 LYS 20 HG3 -0.17 0.05 -0.05 -0.04 1.46 1.25 2jpaA4 LYS 20 HD2 -0.08 -0.04 0.03 -0.04 1.69 1.56 2jpaA4 LYS 20 HD3 -0.07 0.09 0.01 -0.04 1.68 1.67 2jpaA4 LYS 20 HE2 -0.30 -0.09 0.06 -0.04 2.99 2.61 2jpaA4 LYS 20 HE3 -0.03 0.06 0.02 -0.04 2.99 3.00 2jpaA4 LEU 21 H -0.42 0.32 0.15 -0.55 8.37 7.87 2jpaA4 LEU 21 HA -1.24 0.11 0.26 -0.75 4.35 2.73 2jpaA4 LEU 21 HB2 -0.43 0.07 0.05 -0.04 1.64 1.28 2jpaA4 LEU 21 HB3 -0.79 0.12 0.12 -0.04 1.64 1.04 2jpaA4 LEU 21 HG -0.14 0.01 -0.08 -0.04 1.64 1.39 2jpaA4 LEU 21 HD13 0.01 0.04 0.01 -0.04 0.93 0.94 2jpaA4 LEU 21 HD23 -0.08 -0.04 0.09 -0.04 0.89 0.83 2jpaA4 SER 22 H -0.15 0.10 -0.19 -0.55 8.46 7.67 2jpaA4 SER 22 HA -0.07 0.14 0.47 -0.75 4.49 4.27 2jpaA4 SER 22 HB2 -0.02 0.07 -0.03 -0.04 3.95 3.93 2jpaA4 SER 22 HB3 -0.04 0.07 0.07 -0.04 3.93 3.99 2jpaA4 HIS 23 H 0.02 0.05 -0.16 -0.55 8.41 7.77 2jpaA4 HIS 23 HA -0.02 0.10 0.41 -0.75 4.63 4.37 2jpaA4 HIS 23 HB2 0.05 0.07 0.13 -0.04 3.26 3.48 2jpaA4 HIS 23 HB3 0.03 -0.04 0.15 -0.04 3.20 3.29 2jpaA4 HIS 23 HD2 0.16 0.25 0.02 -0.04 6.97 7.35 2jpaA4 HIS 23 HE1 0.29 0.12 0.05 -0.04 7.75 8.17 2jpaA4 LEU 24 H 0.09 0.55 -0.31 -0.55 8.37 8.14 2jpaA4 LEU 24 HA -0.70 0.05 0.46 -0.75 4.35 3.41 2jpaA4 LEU 24 HB2 0.06 -0.08 -0.10 -0.04 1.64 1.48 2jpaA4 LEU 24 HB3 -0.15 0.16 0.03 -0.04 1.64 1.64 2jpaA4 LEU 24 HG 0.14 -0.02 -0.33 -0.04 1.64 1.39 2jpaA4 LEU 24 HD13 0.03 0.04 -0.19 -0.04 0.93 0.77 2jpaA4 LEU 24 HD23 -0.43 -0.03 -0.15 -0.04 0.89 0.24 2jpaA4 GLN 25 H -0.10 0.42 -0.15 -0.55 8.47 8.09 2jpaA4 GLN 25 HA -0.07 -0.00 0.37 -0.75 4.36 3.91 2jpaA4 GLN 25 HB2 -0.07 0.06 0.30 -0.04 2.15 2.40 2jpaA4 GLN 25 HB3 -0.04 0.01 0.03 -0.04 2.02 1.97 2jpaA4 GLN 25 HG2 -0.03 -0.02 0.02 -0.04 2.40 2.32 2jpaA4 GLN 25 HG3 -0.03 -0.02 0.05 -0.04 2.39 2.35 2jpaA4 GLN 25 HE21 -0.12 0.53 0.14 -0.04 6.97 7.48 2jpaA4 GLN 25 HE22 -0.04 -0.04 -0.00 -0.04 7.69 7.57 2jpaA4 MET 26 H -0.05 0.53 -0.26 -0.55 8.47 8.14 2jpaA4 MET 26 HA -0.06 0.04 0.50 -0.75 4.52 4.25 2jpaA4 MET 26 HB2 -0.01 0.06 0.13 -0.04 2.15 2.29 2jpaA4 MET 26 HB3 -0.02 0.06 0.05 -0.04 2.03 2.07 2jpaA4 MET 26 HG2 -0.02 -0.01 0.03 -0.04 2.63 2.58 2jpaA4 MET 26 HG3 -0.00 -0.01 0.01 -0.04 2.56 2.51 2jpaA4 MET 26 HE3 -0.02 0.00 0.00 -0.04 2.10 2.04 2jpaA4 HIS 27 H -0.13 0.44 -0.13 -0.55 8.41 8.05 2jpaA4 HIS 27 HA -0.16 0.02 0.32 -0.75 4.63 4.05 2jpaA4 HIS 27 HB2 -0.38 0.02 0.13 -0.04 3.26 2.99 2jpaA4 HIS 27 HB3 -0.74 0.05 0.25 -0.04 3.20 2.72 2jpaA4 HIS 27 HD2 -0.24 -0.03 -0.09 -0.04 6.97 6.56 2jpaA4 HIS 27 HE1 -0.20 0.03 -0.04 -0.04 7.75 7.50 2jpaA4 SER 28 H -0.23 0.78 -0.10 -0.55 8.46 8.36 2jpaA4 SER 28 HA -0.15 -0.06 0.30 -0.75 4.49 3.82 2jpaA4 SER 28 HB2 -0.07 0.18 0.13 -0.04 3.95 4.15 2jpaA4 SER 28 HB3 -0.01 -0.03 0.02 -0.04 3.93 3.87 2jpaA4 ARG 29 H -0.16 0.39 -0.52 -0.55 8.46 7.61 2jpaA4 ARG 29 HA -0.06 -0.05 0.39 -0.75 4.34 3.86 2jpaA4 ARG 29 HB2 -0.07 0.06 0.21 -0.04 1.90 2.06 2jpaA4 ARG 29 HB3 -0.09 0.19 0.16 -0.04 1.80 2.02 2jpaA4 ARG 29 HG2 -0.04 -0.08 0.09 -0.04 1.67 1.61 2jpaA4 ARG 29 HG3 -0.04 -0.03 0.04 -0.04 1.67 1.61 2jpaA4 ARG 29 HD2 -0.06 -0.01 -0.30 -0.04 3.22 2.81 2jpaA4 ARG 29 HD3 -0.03 -0.05 -0.03 -0.04 3.22 3.06 2jpaA4 LYS 30 H -0.28 0.49 -0.24 -0.55 8.42 7.84 2jpaA4 LYS 30 HA -0.14 0.00 0.41 -0.75 4.32 3.83 2jpaA4 LYS 30 HB2 -0.22 -0.01 0.15 -0.04 1.87 1.76 2jpaA4 LYS 30 HB3 -0.52 0.11 0.12 -0.04 1.79 1.47 2jpaA4 LYS 30 HG2 -0.14 -0.04 0.09 -0.04 1.46 1.33 2jpaA4 LYS 30 HG3 -0.13 -0.02 0.03 -0.04 1.46 1.30 2jpaA4 LYS 30 HD2 -0.24 -0.00 -0.07 -0.04 1.69 1.34 2jpaA4 LYS 30 HD3 -0.36 0.01 -0.42 -0.04 1.68 0.86 2jpaA4 LYS 30 HE2 -0.07 -0.00 -0.02 -0.04 2.99 2.85 2jpaA4 LYS 30 HE3 -0.09 0.01 -0.06 -0.04 2.99 2.82 2jpaA4 HIS 31 H -0.30 0.37 -0.26 -0.55 8.41 7.67 2jpaA4 HIS 31 HA -0.42 0.07 0.38 -0.75 4.63 3.91 2jpaA4 HIS 31 HB2 -0.23 0.21 0.12 -0.04 3.26 3.31 2jpaA4 HIS 31 HB3 -0.65 -0.05 0.03 -0.04 3.20 2.48 2jpaA4 HIS 31 HD2 -0.17 -0.06 0.02 -0.04 6.97 6.72 2jpaA4 HIS 31 HE1 0.13 0.08 -0.10 -0.04 7.75 7.80 2jpaA4 THR 32 H -0.06 0.45 -0.33 -0.55 8.28 7.79 2jpaA4 THR 32 HA 0.05 -0.02 0.49 -0.75 4.39 4.16 2jpaA4 THR 32 HB 0.03 -0.18 0.17 -0.04 4.32 4.31 2jpaA4 THR 32 HG23 0.00 -0.00 0.13 -0.04 1.22 1.30 2jpaA4 GLY 33 H -0.05 0.32 -0.54 -0.55 8.43 7.61 2jpaA4 GLY 33 HA2 0.03 0.07 0.68 -0.51 4.01 4.28 2jpaA4 GLY 33 HA3 -0.01 -0.01 0.30 -0.51 4.01 3.79 2jpaA4 GLU 34 H -0.05 0.59 -0.22 -0.55 8.60 8.38 2jpaA4 GLU 34 HA 0.01 0.12 0.82 -0.75 4.29 4.49 2jpaA4 GLU 34 HB2 -0.47 0.03 0.16 -0.04 2.09 1.77 2jpaA4 GLU 34 HB3 -0.04 -0.05 0.21 -0.04 1.99 2.07 2jpaA4 GLU 34 HG2 -0.04 0.07 -0.12 -0.04 2.34 2.21 2jpaA4 GLU 34 HG3 -0.12 0.01 -0.16 -0.04 2.34 2.03 2jpaA4 LYS 35 H 0.04 0.53 -0.00 -0.55 8.42 8.42 2jpaA4 LYS 35 HA 0.01 0.18 0.86 -0.75 4.32 4.61 2jpaA4 LYS 35 HB2 0.03 0.04 0.18 -0.04 1.87 2.08 2jpaA4 LYS 35 HB3 -0.51 -0.05 0.03 -0.04 1.79 1.21 2jpaA4 LYS 35 HG2 0.14 0.02 -0.04 -0.04 1.46 1.54 2jpaA4 LYS 35 HG3 0.09 0.12 -0.12 -0.04 1.46 1.51 2jpaA4 LYS 35 HD2 0.14 -0.05 0.06 -0.04 1.69 1.80 2jpaA4 LYS 35 HD3 0.06 -0.03 0.01 -0.04 1.68 1.68 2jpaA4 LYS 35 HE2 0.12 -0.04 -0.04 -0.04 2.99 2.99 2jpaA4 LYS 35 HE3 0.19 0.01 -0.05 -0.04 2.99 3.10 2jpaA4 PRO 36 HA 0.02 0.08 0.22 -0.51 4.44 4.25 2jpaA4 PRO 36 HB2 -0.02 0.02 0.09 -0.04 2.28 2.33 2jpaA4 PRO 36 HB3 -0.01 -0.01 -0.01 -0.04 2.02 1.95 2jpaA4 PRO 36 HG2 -0.05 0.00 0.09 -0.04 2.03 2.03 2jpaA4 PRO 36 HG3 -0.01 0.03 0.05 -0.04 2.03 2.06 2jpaA4 PRO 36 HD2 -0.05 0.06 0.20 -0.04 3.68 3.86 2jpaA4 PRO 36 HD3 0.03 0.24 -0.08 -0.04 3.65 3.79 2jpaA4 TYR 37 H 0.17 0.70 0.41 -0.55 8.29 9.03 2jpaA4 TYR 37 HA 0.07 0.08 0.53 -0.75 4.56 4.48 2jpaA4 TYR 37 HB2 0.16 -0.06 0.02 -0.04 3.06 3.14 2jpaA4 TYR 37 HB3 0.11 -0.03 0.09 -0.04 2.98 3.11 2jpaA4 TYR 37 HD2 0.08 0.08 -0.11 -0.04 7.15 7.16 2jpaA4 TYR 37 HE2 0.05 -0.06 -0.01 -0.04 6.85 6.80 2jpaA4 GLN 38 H 0.25 0.18 0.17 -0.55 8.47 8.53 2jpaA4 GLN 38 HA 0.16 0.24 0.89 -0.75 4.36 4.90 2jpaA4 GLN 38 HB2 0.08 0.01 -0.17 -0.04 2.15 2.04 2jpaA4 GLN 38 HB3 0.11 -0.03 -0.06 -0.04 2.02 1.99 2jpaA4 GLN 38 HG2 0.10 -0.08 -0.19 -0.04 2.40 2.19 2jpaA4 GLN 38 HG3 0.04 0.02 -0.26 -0.04 2.39 2.15 2jpaA4 GLN 38 HE21 0.09 0.49 0.01 -0.04 6.97 7.52 2jpaA4 GLN 38 HE22 0.05 -0.09 -0.01 -0.04 7.69 7.60 2jpaA4 CYS 39 H 0.24 0.74 0.15 -0.55 8.50 9.08 2jpaA4 CYS 39 HA 0.25 0.04 0.56 -0.75 4.58 4.67 2jpaA4 CYS 39 HB2 0.41 0.09 0.11 -0.04 2.97 3.53 2jpaA4 CYS 39 HB3 0.31 -0.14 0.13 -0.04 2.97 3.22 2jpaA4 ASP 40 H 0.18 0.10 0.19 -0.55 8.40 8.33 2jpaA4 ASP 40 HA 0.10 0.23 0.64 -0.75 4.63 4.84 2jpaA4 ASP 40 HB2 0.07 0.03 0.11 -0.04 2.71 2.88 2jpaA4 ASP 40 HB3 0.09 0.05 0.08 -0.04 2.70 2.88 2jpaA4 PHE 41 H 0.25 -0.03 -0.06 -0.55 8.34 7.95 2jpaA4 PHE 41 HA -0.08 0.11 0.51 -0.75 4.62 4.41 2jpaA4 PHE 41 HB2 -0.28 0.03 0.13 -0.04 3.15 2.99 2jpaA4 PHE 41 HB3 -0.31 -0.07 0.12 -0.04 3.06 2.75 2jpaA4 PHE 41 HD2 -0.26 -0.03 -0.11 -0.04 7.28 6.84 2jpaA4 PHE 41 HE2 -0.06 0.08 -0.02 -0.04 7.38 7.34 2jpaA4 PHE 41 HZ -0.02 0.07 0.01 -0.04 7.32 7.33 2jpaA4 LYS 42 H -0.24 0.22 0.23 -0.55 8.42 8.08 2jpaA4 LYS 42 HA -0.03 0.14 0.24 -0.75 4.32 3.92 2jpaA4 LYS 42 HB2 -0.11 0.06 0.15 -0.04 1.87 1.93 2jpaA4 LYS 42 HB3 -0.21 -0.03 0.09 -0.04 1.79 1.60 2jpaA4 LYS 42 HG2 -0.07 0.00 0.00 -0.04 1.46 1.36 2jpaA4 LYS 42 HG3 -0.07 0.01 -0.12 -0.04 1.46 1.25 2jpaA4 LYS 42 HD2 -0.02 0.02 0.08 -0.04 1.69 1.73 2jpaA4 LYS 42 HD3 -0.03 0.01 0.03 -0.04 1.68 1.66 2jpaA4 LYS 42 HE2 -0.02 -0.01 0.00 -0.04 2.99 2.92 2jpaA4 LYS 42 HE3 -0.02 0.00 -0.00 -0.04 2.99 2.93 2jpaA4 ASP 43 H -0.42 0.03 -0.30 -0.55 8.40 7.16 2jpaA4 ASP 43 HA -0.00 0.16 0.49 -0.75 4.63 4.53 2jpaA4 ASP 43 HB2 0.08 -0.02 -0.02 -0.04 2.71 2.71 2jpaA4 ASP 43 HB3 0.08 0.04 0.13 -0.04 2.70 2.91 2jpaA4 CYS 44 H 0.16 0.34 -0.74 -0.55 8.50 7.71 2jpaA4 CYS 44 HA 0.22 0.19 0.80 -0.75 4.58 5.04 2jpaA4 CYS 44 HB2 0.50 0.04 -0.11 -0.04 2.97 3.36 2jpaA4 CYS 44 HB3 0.39 -0.04 0.13 -0.04 2.97 3.41 2jpaA4 GLU 45 H 0.21 0.28 0.07 -0.55 8.60 8.61 2jpaA4 GLU 45 HA 0.13 0.20 0.24 -0.75 4.29 4.10 2jpaA4 GLU 45 HB2 0.06 0.13 -0.12 -0.04 2.09 2.11 2jpaA4 GLU 45 HB3 0.05 -0.03 0.16 -0.04 1.99 2.13 2jpaA4 GLU 45 HG2 0.07 0.05 -0.15 -0.04 2.34 2.27 2jpaA4 GLU 45 HG3 0.05 0.04 -0.15 -0.04 2.34 2.25 2jpaA4 ARG 46 H 0.14 -0.10 -0.33 -0.55 8.46 7.62 2jpaA4 ARG 46 HA -0.08 0.17 0.55 -0.75 4.34 4.23 2jpaA4 ARG 46 HB2 -0.03 -0.11 0.00 -0.04 1.90 1.72 2jpaA4 ARG 46 HB3 -0.38 0.05 -0.01 -0.04 1.80 1.42 2jpaA4 ARG 46 HG2 -0.06 0.02 0.03 -0.04 1.67 1.62 2jpaA4 ARG 46 HG3 0.04 0.15 -0.09 -0.04 1.67 1.73 2jpaA4 ARG 46 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.16 2jpaA4 ARG 46 HD3 0.05 0.03 0.00 -0.04 3.22 3.26 2jpaA4 ARG 47 H -0.32 0.15 0.18 -0.55 8.46 7.92 2jpaA4 ARG 47 HA -0.09 0.27 0.99 -0.75 4.34 4.75 2jpaA4 ARG 47 HB2 -0.17 -0.08 0.08 -0.04 1.90 1.70 2jpaA4 ARG 47 HB3 -0.09 0.05 -0.07 -0.04 1.80 1.64 2jpaA4 ARG 47 HG2 -0.05 0.01 -0.17 -0.04 1.67 1.43 2jpaA4 ARG 47 HG3 -0.05 -0.03 -0.02 -0.04 1.67 1.52 2jpaA4 ARG 47 HD2 -0.01 -0.01 -0.12 -0.04 3.22 3.03 2jpaA4 ARG 47 HD3 0.02 0.18 -0.38 -0.04 3.22 3.00 2jpaA4 PHE 48 H 0.10 0.69 0.16 -0.55 8.34 8.73 2jpaA4 PHE 48 HA 0.03 0.14 0.86 -0.75 4.62 4.89 2jpaA4 PHE 48 HB2 0.10 0.01 0.00 -0.04 3.15 3.22 2jpaA4 PHE 48 HB3 0.06 -0.15 -0.01 -0.04 3.06 2.92 2jpaA4 PHE 48 HD2 0.00 -0.02 -0.19 -0.04 7.28 7.04 2jpaA4 PHE 48 HE2 -0.29 -0.00 -0.15 -0.04 7.38 6.90 2jpaA4 PHE 48 HZ -0.83 0.00 -0.12 -0.04 7.32 6.33 2jpaA4 SER 49 H 0.12 0.15 0.13 -0.55 8.46 8.31 2jpaA4 SER 49 HA 0.08 0.14 0.03 -0.75 4.49 3.99 2jpaA4 SER 49 HB2 0.05 0.14 -0.09 -0.04 3.95 4.01 2jpaA4 SER 49 HB3 0.03 0.04 -0.02 -0.04 3.93 3.93 2jpaA4 ARG 50 H 0.26 -0.01 -0.24 -0.55 8.46 7.92 2jpaA4 ARG 50 HA 0.28 0.34 0.90 -0.75 4.34 5.11 2jpaA4 ARG 50 HB2 0.10 0.21 -0.07 -0.04 1.90 2.10 2jpaA4 ARG 50 HB3 0.10 -0.25 0.04 -0.04 1.80 1.66 2jpaA4 ARG 50 HG2 0.06 -0.43 0.07 -0.04 1.67 1.32 2jpaA4 ARG 50 HG3 0.10 0.13 0.27 -0.04 1.67 2.13 2jpaA4 ARG 50 HD2 0.03 -0.01 0.03 -0.04 3.22 3.22 2jpaA4 ARG 50 HD3 0.04 0.14 -0.17 -0.04 3.22 3.19 2jpaA4 SER 51 H 0.17 0.29 0.22 -0.55 8.46 8.60 2jpaA4 SER 51 HA -0.52 0.11 0.41 -0.75 4.49 3.74 2jpaA4 SER 51 HB2 -0.16 0.10 0.16 -0.04 3.95 4.01 2jpaA4 SER 51 HB3 -0.03 -0.02 0.18 -0.04 3.93 4.01 2jpaA4 ASP 52 H 0.00 0.14 -0.08 -0.55 8.40 7.91 2jpaA4 ASP 52 HA -0.04 0.10 0.38 -0.75 4.63 4.32 2jpaA4 ASP 52 HB2 -0.00 0.05 0.10 -0.04 2.71 2.82 2jpaA4 ASP 52 HB3 0.01 -0.01 0.06 -0.04 2.70 2.72 2jpaA4 GLN 53 H 0.04 0.10 -0.32 -0.55 8.47 7.73 2jpaA4 GLN 53 HA -0.00 0.06 0.40 -0.75 4.36 4.06 2jpaA4 GLN 53 HB2 0.21 0.06 0.16 -0.04 2.15 2.54 2jpaA4 GLN 53 HB3 0.32 0.05 0.03 -0.04 2.02 2.38 2jpaA4 GLN 53 HG2 0.10 0.04 0.04 -0.04 2.40 2.54 2jpaA4 GLN 53 HG3 0.08 -0.05 0.03 -0.04 2.39 2.41 2jpaA4 GLN 53 HE21 0.21 0.07 0.07 -0.04 6.97 7.27 2jpaA4 GLN 53 HE22 0.10 0.04 0.09 -0.04 7.69 7.88 2jpaA4 LEU 54 H -0.02 0.52 -0.09 -0.55 8.37 8.24 2jpaA4 LEU 54 HA -0.83 0.03 0.36 -0.75 4.35 3.15 2jpaA4 LEU 54 HB2 0.15 0.01 -0.01 -0.04 1.64 1.75 2jpaA4 LEU 54 HB3 -0.16 0.08 0.13 -0.04 1.64 1.66 2jpaA4 LEU 54 HG -0.07 0.01 -0.27 -0.04 1.64 1.27 2jpaA4 LEU 54 HD13 0.16 -0.03 -0.17 -0.04 0.93 0.85 2jpaA4 LEU 54 HD23 -0.02 0.00 -0.09 -0.04 0.89 0.74 2jpaA4 LYS 55 H -0.14 0.69 -0.06 -0.55 8.42 8.35 2jpaA4 LYS 55 HA -0.10 0.01 0.39 -0.75 4.32 3.87 2jpaA4 LYS 55 HB2 -0.10 0.02 0.11 -0.04 1.87 1.86 2jpaA4 LYS 55 HB3 -0.08 0.02 0.19 -0.04 1.79 1.88 2jpaA4 LYS 55 HG2 -0.05 0.01 -0.19 -0.04 1.46 1.19 2jpaA4 LYS 55 HG3 -0.06 -0.01 0.02 -0.04 1.46 1.37 2jpaA4 LYS 55 HD2 -0.03 0.01 -0.02 -0.04 1.69 1.60 2jpaA4 LYS 55 HD3 -0.04 -0.02 -0.03 -0.04 1.68 1.54 2jpaA4 LYS 55 HE2 -0.04 0.04 0.05 -0.04 2.99 3.01 2jpaA4 LYS 55 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.91 2jpaA4 ARG 56 H -0.11 0.65 -0.11 -0.55 8.46 8.34 2jpaA4 ARG 56 HA -0.07 0.04 0.54 -0.75 4.34 4.10 2jpaA4 ARG 56 HB2 -0.06 -0.02 0.17 -0.04 1.90 1.94 2jpaA4 ARG 56 HB3 -0.09 0.10 0.23 -0.04 1.80 1.99 2jpaA4 ARG 56 HG2 -0.09 0.02 -0.08 -0.04 1.67 1.48 2jpaA4 ARG 56 HG3 -0.08 -0.08 0.08 -0.04 1.67 1.54 2jpaA4 ARG 56 HD2 -0.05 0.08 -0.01 -0.04 3.22 3.19 2jpaA4 ARG 56 HD3 -0.09 -0.05 -0.04 -0.04 3.22 3.01 2jpaA4 HIS 57 H -0.25 0.65 -0.09 -0.55 8.41 8.18 2jpaA4 HIS 57 HA -0.25 -0.01 0.30 -0.75 4.63 3.92 2jpaA4 HIS 57 HB2 -0.78 -0.03 0.08 -0.04 3.26 2.50 2jpaA4 HIS 57 HB3 -1.12 0.08 0.23 -0.04 3.20 2.35 2jpaA4 HIS 57 HD2 -0.28 0.04 -0.08 -0.04 6.97 6.61 2jpaA4 HIS 57 HE1 0.07 0.02 -0.04 -0.04 7.75 7.76 2jpaA4 GLN 58 H -0.28 0.72 -0.15 -0.55 8.47 8.22 2jpaA4 GLN 58 HA -0.33 -0.08 0.36 -0.75 4.36 3.56 2jpaA4 GLN 58 HB2 -0.12 0.25 0.18 -0.04 2.15 2.42 2jpaA4 GLN 58 HB3 -0.08 -0.06 0.04 -0.04 2.02 1.88 2jpaA4 GLN 58 HG2 0.00 0.01 0.07 -0.04 2.40 2.44 2jpaA4 GLN 58 HG3 -0.04 -0.02 -0.04 -0.04 2.39 2.26 2jpaA4 GLN 58 HE21 0.23 -0.05 0.09 -0.04 6.97 7.19 2jpaA4 GLN 58 HE22 0.14 -0.06 0.09 -0.04 7.69 7.82 2jpaA4 ARG 59 H -0.22 0.46 -0.41 -0.55 8.46 7.74 2jpaA4 ARG 59 HA -0.11 -0.05 0.36 -0.75 4.34 3.79 2jpaA4 ARG 59 HB2 -0.08 0.09 0.27 -0.04 1.90 2.13 2jpaA4 ARG 59 HB3 -0.09 0.01 0.13 -0.04 1.80 1.81 2jpaA4 ARG 59 HG2 0.01 0.01 0.16 -0.04 1.67 1.81 2jpaA4 ARG 59 HG3 -0.04 0.06 0.14 -0.04 1.67 1.79 2jpaA4 ARG 59 HD2 -0.04 -0.01 0.03 -0.04 3.22 3.16 2jpaA4 ARG 59 HD3 -0.06 -0.09 0.08 -0.04 3.22 3.12 2jpaA4 ARG 60 H -0.38 0.49 -0.29 -0.55 8.46 7.73 2jpaA4 ARG 60 HA -0.19 0.00 0.36 -0.75 4.34 3.77 2jpaA4 ARG 60 HB2 -0.28 -0.05 0.15 -0.04 1.90 1.67 2jpaA4 ARG 60 HB3 -0.77 0.14 0.15 -0.04 1.80 1.28 2jpaA4 ARG 60 HG2 -0.36 0.01 -0.19 -0.04 1.67 1.09 2jpaA4 ARG 60 HG3 -0.15 -0.03 0.04 -0.04 1.67 1.49 2jpaA4 ARG 60 HD2 -0.07 -0.03 0.02 -0.04 3.22 3.10 2jpaA4 ARG 60 HD3 -0.30 -0.01 -0.02 -0.04 3.22 2.85 2jpaA4 HIS 61 H -0.53 0.40 -0.16 -0.55 8.41 7.58 2jpaA4 HIS 61 HA -0.40 0.09 0.57 -0.75 4.63 4.13 2jpaA4 HIS 61 HB2 -0.38 0.11 0.15 -0.04 3.26 3.10 2jpaA4 HIS 61 HB3 -0.75 -0.05 0.09 -0.04 3.20 2.45 2jpaA4 HIS 61 HD2 -0.26 -0.05 0.04 -0.04 6.97 6.65 2jpaA4 HIS 61 HE1 -0.08 0.06 -0.09 -0.04 7.75 7.60 2jpaA4 THR 62 H -0.13 0.30 -0.11 -0.55 8.28 7.80 2jpaA4 THR 62 HA -0.02 0.06 0.55 -0.75 4.39 4.23 2jpaA4 THR 62 HB -0.03 -0.04 0.10 -0.04 4.32 4.31 2jpaA4 THR 62 HG23 -0.05 0.03 -0.07 -0.04 1.22 1.09 2jpaA4 GLY 63 H -0.08 0.51 -0.15 -0.55 8.43 8.16 2jpaA4 GLY 63 HA2 -0.04 0.03 0.26 -0.51 4.01 3.75 2jpaA4 GLY 63 HA3 -0.02 0.07 0.41 -0.51 4.01 3.96 2jpaA4 VAL 64 H -0.04 0.00 -0.66 -0.55 8.24 6.99 2jpaA4 VAL 64 HA -0.03 0.05 0.36 -0.75 4.13 3.76 2jpaA4 VAL 64 HB -0.04 -0.04 0.05 -0.04 2.12 2.04 2jpaA4 VAL 64 HG13 -0.05 -0.01 -0.14 -0.04 0.97 0.73 2jpaA4 VAL 64 HG23 -0.03 0.03 -0.05 -0.04 0.95 0.86 2jpaA4 LYS 65 H -0.03 0.17 -0.01 -0.55 8.42 8.01 2jpaA4 LYS 65 HA 0.06 0.14 0.64 -0.75 4.32 4.40 2jpaA4 LYS 65 HB2 -0.03 0.02 -0.01 -0.04 1.87 1.80 2jpaA4 LYS 65 HB3 0.01 -0.11 -0.47 -0.04 1.79 1.17 2jpaA4 LYS 65 HG2 0.03 -0.12 -0.37 -0.04 1.46 0.96 2jpaA4 LYS 65 HG3 -0.01 0.19 -0.52 -0.04 1.46 1.08 2jpaA4 LYS 65 HD2 -0.07 0.00 -0.09 -0.04 1.69 1.50 2jpaA4 LYS 65 HD3 -0.08 0.10 -0.15 -0.04 1.68 1.52 2jpaA4 LYS 65 HE2 -0.00 -0.09 -0.08 -0.04 2.99 2.77 2jpaA4 LYS 65 HE3 -0.03 0.13 -0.08 -0.04 2.99 2.97 2jpaA4 PRO 66 HA -0.09 0.12 0.41 -0.51 4.44 4.37 2jpaA4 PRO 66 HB2 -0.34 0.00 -0.01 -0.04 2.28 1.89 2jpaA4 PRO 66 HB3 -0.16 0.02 0.02 -0.04 2.02 1.86 2jpaA4 PRO 66 HG2 -0.72 -0.02 -0.01 -0.04 2.03 1.23 2jpaA4 PRO 66 HG3 -0.22 0.04 -0.00 -0.04 2.03 1.80 2jpaA4 PRO 66 HD2 0.08 0.11 0.27 -0.04 3.68 4.11 2jpaA4 PRO 66 HD3 -0.04 0.15 -0.26 -0.04 3.65 3.46 2jpaA4 PHE 67 H 0.14 0.46 -0.10 -0.55 8.34 8.29 2jpaA4 PHE 67 HA 0.06 0.11 0.54 -0.75 4.62 4.58 2jpaA4 PHE 67 HB2 0.18 -0.06 -0.04 -0.04 3.15 3.19 2jpaA4 PHE 67 HB3 0.13 -0.03 -0.06 -0.04 3.06 3.06 2jpaA4 PHE 67 HD2 0.04 0.08 -0.24 -0.04 7.28 7.11 2jpaA4 PHE 67 HE2 -0.01 0.13 -0.11 -0.04 7.38 7.34 2jpaA4 PHE 67 HZ -0.02 0.03 -0.03 -0.04 7.32 7.26 2jpaA4 GLN 68 H 0.10 0.31 0.15 -0.55 8.47 8.48 2jpaA4 GLN 68 HA 0.09 0.21 0.67 -0.75 4.36 4.57 2jpaA4 GLN 68 HB2 0.02 0.03 -0.06 -0.04 2.15 2.10 2jpaA4 GLN 68 HB3 0.04 -0.04 0.02 -0.04 2.02 2.00 2jpaA4 GLN 68 HG2 0.04 0.14 -0.28 -0.04 2.40 2.26 2jpaA4 GLN 68 HG3 0.00 0.11 -0.30 -0.04 2.39 2.17 2jpaA4 GLN 68 HE21 0.01 0.04 -0.06 -0.04 6.97 6.93 2jpaA4 GLN 68 HE22 0.00 -0.04 -0.03 -0.04 7.69 7.58 2jpaA4 CYS 69 H 0.14 0.77 0.12 -0.55 8.50 8.98 2jpaA4 CYS 69 HA 0.24 0.05 0.49 -0.75 4.58 4.60 2jpaA4 CYS 69 HB2 0.41 0.15 0.11 -0.04 2.97 3.60 2jpaA4 CYS 69 HB3 0.21 -0.25 0.13 -0.04 2.97 3.01 2jpaA4 LYS 70 H 0.12 0.13 0.18 -0.55 8.42 8.30 2jpaA4 LYS 70 HA 0.04 0.17 0.45 -0.75 4.32 4.22 2jpaA4 LYS 70 HB2 0.02 -0.02 0.01 -0.04 1.87 1.84 2jpaA4 LYS 70 HB3 0.02 0.05 0.10 -0.04 1.79 1.92 2jpaA4 LYS 70 HG2 0.04 0.02 0.04 -0.04 1.46 1.52 2jpaA4 LYS 70 HG3 0.05 0.07 0.04 -0.04 1.46 1.59 2jpaA4 LYS 70 HD2 0.07 0.03 0.03 -0.04 1.69 1.78 2jpaA4 LYS 70 HD3 0.11 -0.01 0.14 -0.04 1.68 1.87 2jpaA4 LYS 70 HE2 0.05 0.05 0.03 -0.04 2.99 3.07 2jpaA4 LYS 70 HE3 0.08 0.01 0.03 -0.04 2.99 3.07 2jpaA4 THR 71 H 0.06 -0.10 -0.25 -0.55 8.28 7.43 2jpaA4 THR 71 HA -0.09 0.24 0.58 -0.75 4.39 4.37 2jpaA4 THR 71 HB -0.74 -0.04 0.10 -0.04 4.32 3.61 2jpaA4 THR 71 HG23 -0.39 0.04 -0.01 -0.04 1.22 0.82 2jpaA4 CYS 72 H 0.15 0.03 0.07 -0.55 8.50 8.20 2jpaA4 CYS 72 HA 0.06 0.21 0.48 -0.75 4.58 4.58 2jpaA4 CYS 72 HB2 0.13 0.07 0.11 -0.04 2.97 3.24 2jpaA4 CYS 72 HB3 0.31 0.05 0.07 -0.04 2.97 3.35 2jpaA4 GLN 73 H 0.08 -0.02 -0.46 -0.55 8.47 7.52 2jpaA4 GLN 73 HA 0.03 0.29 0.19 -0.75 4.36 4.12 2jpaA4 GLN 73 HB2 -0.00 0.13 0.11 -0.04 2.15 2.35 2jpaA4 GLN 73 HB3 -0.00 -0.04 0.10 -0.04 2.02 2.04 2jpaA4 GLN 73 HG2 0.01 0.04 -0.53 -0.04 2.40 1.89 2jpaA4 GLN 73 HG3 0.00 -0.04 -0.12 -0.04 2.39 2.19 2jpaA4 GLN 73 HE21 0.01 0.42 -0.35 -0.04 6.97 7.00 2jpaA4 GLN 73 HE22 0.01 0.26 -0.32 -0.04 7.69 7.60 2jpaA4 ARG 74 H 0.03 -0.13 -0.36 -0.55 8.46 7.44 2jpaA4 ARG 74 HA -0.19 0.13 0.48 -0.75 4.34 4.01 2jpaA4 ARG 74 HB2 -0.15 0.04 0.02 -0.04 1.90 1.77 2jpaA4 ARG 74 HB3 -0.30 -0.12 0.04 -0.04 1.80 1.38 2jpaA4 ARG 74 HG2 -0.43 -0.04 -0.05 -0.04 1.67 1.11 2jpaA4 ARG 74 HG3 -1.29 0.08 -0.25 -0.04 1.67 0.17 2jpaA4 ARG 74 HD2 -0.29 -0.01 0.09 -0.04 3.22 2.98 2jpaA4 ARG 74 HD3 -0.18 0.00 0.01 -0.04 3.22 3.02 2jpaA4 LYS 75 H -0.34 0.16 0.20 -0.55 8.42 7.88 2jpaA4 LYS 75 HA -0.10 0.17 0.72 -0.75 4.32 4.36 2jpaA4 LYS 75 HB2 -0.14 -0.05 0.12 -0.04 1.87 1.75 2jpaA4 LYS 75 HB3 -0.07 0.17 -0.04 -0.04 1.79 1.81 2jpaA4 LYS 75 HG2 -0.04 -0.02 -0.14 -0.04 1.46 1.22 2jpaA4 LYS 75 HG3 -0.08 0.11 -0.05 -0.04 1.46 1.40 2jpaA4 LYS 75 HD2 -0.06 -0.05 0.02 -0.04 1.69 1.56 2jpaA4 LYS 75 HD3 -0.04 0.12 0.03 -0.04 1.68 1.75 2jpaA4 LYS 75 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.89 2jpaA4 LYS 75 HE3 -0.03 0.04 -0.00 -0.04 2.99 2.95 2jpaA4 PHE 76 H 0.17 0.65 0.12 -0.55 8.34 8.72 2jpaA4 PHE 76 HA 0.07 0.19 0.85 -0.75 4.62 4.98 2jpaA4 PHE 76 HB2 0.13 0.07 0.03 -0.04 3.15 3.33 2jpaA4 PHE 76 HB3 0.10 -0.20 0.10 -0.04 3.06 3.02 2jpaA4 PHE 76 HD2 0.06 0.09 -0.07 -0.04 7.28 7.32 2jpaA4 PHE 76 HE2 -0.24 -0.02 -0.09 -0.04 7.38 6.99 2jpaA4 PHE 76 HZ -0.66 -0.00 -0.08 -0.04 7.32 6.53 2jpaA4 SER 77 H 0.27 0.17 0.16 -0.55 8.46 8.51 2jpaA4 SER 77 HA 0.27 0.19 0.88 -0.75 4.49 5.07 2jpaA4 SER 77 HB2 0.05 0.02 0.15 -0.04 3.95 4.12 2jpaA4 SER 77 HB3 0.06 0.21 0.00 -0.04 3.93 4.16 2jpaA4 ARG 78 H 0.09 0.10 -0.04 -0.55 8.46 8.06 2jpaA4 ARG 78 HA -0.32 0.23 0.88 -0.75 4.34 4.37 2jpaA4 ARG 78 HB2 -0.70 0.00 0.08 -0.04 1.90 1.24 2jpaA4 ARG 78 HB3 -0.55 -0.18 0.02 -0.04 1.80 1.05 2jpaA4 ARG 78 HG2 -0.24 0.02 0.05 -0.04 1.67 1.46 2jpaA4 ARG 78 HG3 -0.17 0.17 -0.35 -0.04 1.67 1.28 2jpaA4 ARG 78 HD2 -0.17 0.10 -0.06 -0.04 3.22 3.05 2jpaA4 ARG 78 HD3 -0.49 0.00 -0.05 -0.04 3.22 2.64 2jpaA4 SER 79 H -0.80 0.27 0.15 -0.55 8.46 7.54 2jpaA4 SER 79 HA -0.88 0.13 0.41 -0.75 4.49 3.40 2jpaA4 SER 79 HB2 -0.23 0.07 0.04 -0.04 3.95 3.78 2jpaA4 SER 79 HB3 -0.61 0.10 0.09 -0.04 3.93 3.47 2jpaA4 ASP 80 H -0.31 0.10 -0.09 -0.55 8.40 7.55 2jpaA4 ASP 80 HA -0.12 0.14 0.42 -0.75 4.63 4.32 2jpaA4 ASP 80 HB2 -0.06 0.07 0.04 -0.04 2.71 2.71 2jpaA4 ASP 80 HB3 -0.11 0.05 0.09 -0.04 2.70 2.69 2jpaA4 HIS 81 H -0.27 0.05 -0.36 -0.55 8.41 7.29 2jpaA4 HIS 81 HA -0.19 0.09 0.47 -0.75 4.63 4.25 2jpaA4 HIS 81 HB2 -0.18 0.07 0.13 -0.04 3.26 3.25 2jpaA4 HIS 81 HB3 -0.27 0.06 -0.00 -0.04 3.20 2.94 2jpaA4 HIS 81 HD2 0.10 -0.03 0.04 -0.04 6.97 7.03 2jpaA4 HIS 81 HE1 -0.02 0.03 -0.03 -0.04 7.75 7.69 2jpaA4 LEU 82 H -0.31 0.41 -0.11 -0.55 8.37 7.82 2jpaA4 LEU 82 HA -0.68 0.07 0.40 -0.75 4.35 3.38 2jpaA4 LEU 82 HB2 -0.01 0.04 0.04 -0.04 1.64 1.66 2jpaA4 LEU 82 HB3 -0.14 0.03 0.13 -0.04 1.64 1.61 2jpaA4 LEU 82 HG 0.16 -0.07 -0.08 -0.04 1.64 1.61 2jpaA4 LEU 82 HD13 0.35 0.08 -0.38 -0.04 0.93 0.94 2jpaA4 LEU 82 HD23 0.09 0.00 -0.25 -0.04 0.89 0.69 2jpaA4 LYS 83 H -0.15 0.71 -0.02 -0.55 8.42 8.41 2jpaA4 LYS 83 HA -0.04 0.03 0.43 -0.75 4.32 3.99 2jpaA4 LYS 83 HB2 -0.06 0.02 0.12 -0.04 1.87 1.90 2jpaA4 LYS 83 HB3 -0.07 0.02 0.12 -0.04 1.79 1.83 2jpaA4 LYS 83 HG2 -0.02 0.02 -0.10 -0.04 1.46 1.33 2jpaA4 LYS 83 HG3 -0.02 -0.01 0.05 -0.04 1.46 1.44 2jpaA4 LYS 83 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.59 2jpaA4 LYS 83 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.58 2jpaA4 LYS 83 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2jpaA4 LYS 83 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 2jpaA4 THR 84 H -0.10 0.34 -0.40 -0.55 8.28 7.57 2jpaA4 THR 84 HA -0.03 0.08 0.49 -0.75 4.39 4.18 2jpaA4 THR 84 HB -0.08 0.07 0.28 -0.04 4.32 4.56 2jpaA4 THR 84 HG23 -0.04 -0.02 -0.06 -0.04 1.22 1.06 2jpaA4 HIS 85 H -0.16 0.73 -0.01 -0.55 8.41 8.43 2jpaA4 HIS 85 HA -0.11 0.00 0.28 -0.75 4.63 4.05 2jpaA4 HIS 85 HB2 -0.30 -0.02 0.10 -0.04 3.26 3.00 2jpaA4 HIS 85 HB3 -0.58 0.09 0.21 -0.04 3.20 2.88 2jpaA4 HIS 85 HD2 0.15 0.05 -0.09 -0.04 6.97 7.04 2jpaA4 HIS 85 HE1 0.02 0.02 -0.01 -0.04 7.75 7.73 2jpaA4 THR 86 H -0.12 0.49 -0.41 -0.55 8.28 7.70 2jpaA4 THR 86 HA -0.11 -0.06 0.38 -0.75 4.39 3.84 2jpaA4 THR 86 HB -0.04 0.29 0.17 -0.04 4.32 4.70 2jpaA4 THR 86 HG23 0.01 -0.03 -0.04 -0.04 1.22 1.13 2jpaA4 ARG 87 H -0.10 0.50 -0.30 -0.55 8.46 8.00 2jpaA4 ARG 87 HA -0.04 -0.07 0.40 -0.75 4.34 3.87 2jpaA4 ARG 87 HB2 -0.03 0.15 0.17 -0.04 1.90 2.15 2jpaA4 ARG 87 HB3 -0.02 0.10 0.16 -0.04 1.80 2.00 2jpaA4 ARG 87 HG2 -0.01 -0.11 0.12 -0.04 1.67 1.62 2jpaA4 ARG 87 HG3 -0.02 0.21 0.21 -0.04 1.67 2.03 2jpaA4 ARG 87 HD2 0.05 0.00 0.18 -0.04 3.22 3.41 2jpaA4 ARG 87 HD3 0.04 0.21 0.22 -0.04 3.22 3.64 2jpaA4 THR 88 H -0.24 0.44 -0.40 -0.55 8.28 7.52 2jpaA4 THR 88 HA -0.11 0.02 0.42 -0.75 4.39 3.97 2jpaA4 THR 88 HB -0.19 -0.04 0.11 -0.04 4.32 4.16 2jpaA4 THR 88 HG23 -0.09 -0.02 0.07 -0.04 1.22 1.14 2jpaA4 HIS 89 H -0.20 0.41 -0.26 -0.55 8.41 7.82 2jpaA4 HIS 89 HA -0.03 0.14 0.72 -0.75 4.63 4.70 2jpaA4 HIS 89 HB2 -0.07 0.13 0.16 -0.04 3.26 3.44 2jpaA4 HIS 89 HB3 -0.02 -0.02 0.06 -0.04 3.20 3.18 2jpaA4 HIS 89 HD2 -0.07 -0.02 0.04 -0.04 6.97 6.88 2jpaA4 HIS 89 HE1 0.10 0.04 -0.02 -0.04 7.75 7.82 2jpaA4 THR 90 H 0.00 0.27 0.05 -0.55 8.28 8.05 2jpaA4 THR 90 HA 0.02 0.14 0.57 -0.75 4.39 4.37 2jpaA4 THR 90 HB -0.00 0.01 0.13 -0.04 4.32 4.42 2jpaA4 THR 90 HG23 0.01 0.05 -0.03 -0.04 1.22 1.21 2jpaA4 GLY 91 H -0.02 0.38 -0.24 -0.55 8.43 8.01 2jpaA4 GLY 91 HA2 -0.03 0.03 0.22 -0.51 4.01 3.72 2jpaA4 GLY 91 HA3 -0.02 0.05 0.37 -0.51 4.01 3.91 2jpaA4 GLU 92 H -0.02 0.01 -0.52 -0.55 8.60 7.53 2jpaA4 GLU 92 HA -0.03 0.07 0.34 -0.75 4.29 3.92 2jpaA4 GLU 92 HB2 -0.02 0.05 0.03 -0.04 2.09 2.10 2jpaA4 GLU 92 HB3 -0.02 -0.07 0.18 -0.04 1.99 2.04 2jpaA4 GLU 92 HG2 -0.03 -0.01 -0.10 -0.04 2.34 2.15 2jpaA4 GLU 92 HG3 -0.04 0.02 -0.03 -0.04 2.34 2.25 2jpaA4 LYS 93 H -0.04 0.30 0.11 -0.55 8.42 8.24 2jpaA4 LYS 93 HA 0.04 0.11 0.57 -0.75 4.32 4.29 2jpaA4 LYS 93 HB2 -0.06 0.06 -0.02 -0.04 1.87 1.80 2jpaA4 LYS 93 HB3 -0.07 -0.12 -0.60 -0.04 1.79 0.97 2jpaA4 LYS 93 HG2 -0.01 -0.22 -0.40 -0.04 1.46 0.79 2jpaA4 LYS 93 HG3 -0.03 -0.01 -0.78 -0.04 1.46 0.61 2jpaA4 LYS 93 HD2 -0.15 0.16 -0.06 -0.04 1.69 1.60 2jpaA4 LYS 93 HD3 -0.07 -0.07 -0.10 -0.04 1.68 1.40 2jpaA4 LYS 93 HE2 -0.05 0.04 -0.06 -0.04 2.99 2.88 2jpaA4 LYS 93 HE3 -0.07 0.01 -0.01 -0.04 2.99 2.88 2jpaA4 PRO 94 HA -0.12 0.12 0.44 -0.51 4.44 4.37 2jpaA4 PRO 94 HB2 -0.38 0.00 -0.00 -0.04 2.28 1.86 2jpaA4 PRO 94 HB3 -0.18 0.02 0.02 -0.04 2.02 1.84 2jpaA4 PRO 94 HG2 -0.92 -0.02 -0.05 -0.04 2.03 0.99 2jpaA4 PRO 94 HG3 -0.26 0.03 -0.02 -0.04 2.03 1.74 2jpaA4 PRO 94 HD2 0.03 0.12 0.23 -0.04 3.68 4.02 2jpaA4 PRO 94 HD3 -0.07 0.10 -0.34 -0.04 3.65 3.29 2jpaA4 PHE 95 H 0.06 0.51 -0.19 -0.55 8.34 8.17 2jpaA4 PHE 95 HA 0.05 0.13 0.51 -0.75 4.62 4.56 2jpaA4 PHE 95 HB2 0.15 -0.07 -0.02 -0.04 3.15 3.16 2jpaA4 PHE 95 HB3 0.09 -0.01 -0.02 -0.04 3.06 3.08 2jpaA4 PHE 95 HD2 0.04 0.09 -0.34 -0.04 7.28 7.02 2jpaA4 PHE 95 HE2 0.01 0.16 -0.13 -0.04 7.38 7.38 2jpaA4 PHE 95 HZ 0.01 0.03 -0.02 -0.04 7.32 7.29 2jpaA4 SER 96 H 0.07 0.42 0.05 -0.55 8.46 8.46 2jpaA4 SER 96 HA 0.07 0.20 0.73 -0.75 4.49 4.72 2jpaA4 SER 96 HB2 0.06 0.10 -0.12 -0.04 3.95 3.95 2jpaA4 SER 96 HB3 0.02 0.01 -0.02 -0.04 3.93 3.90 2jpaA4 CYS 97 H 0.18 0.73 0.24 -0.55 8.50 9.10 2jpaA4 CYS 97 HA 0.51 0.00 0.43 -0.75 4.58 4.77 2jpaA4 CYS 97 HB2 0.47 0.05 0.10 -0.04 2.97 3.55 2jpaA4 CYS 97 HB3 0.38 -0.14 0.09 -0.04 2.97 3.25 2jpaA4 ARG 98 H 0.53 0.11 0.16 -0.55 8.46 8.71 2jpaA4 ARG 98 HA 0.13 0.25 0.70 -0.75 4.34 4.67 2jpaA4 ARG 98 HB2 0.08 -0.05 0.05 -0.04 1.90 1.94 2jpaA4 ARG 98 HB3 0.03 0.01 0.13 -0.04 1.80 1.93 2jpaA4 ARG 98 HG2 0.20 0.11 -0.02 -0.04 1.67 1.92 2jpaA4 ARG 98 HG3 0.10 -0.05 0.00 -0.04 1.67 1.69 2jpaA4 ARG 98 HD2 0.08 -0.03 -0.05 -0.04 3.22 3.18 2jpaA4 ARG 98 HD3 0.06 -0.03 -0.02 -0.04 3.22 3.19 2jpaA4 TRP 99 H 0.46 -0.06 -0.17 -0.55 7.97 7.66 2jpaA4 TRP 99 HA -0.13 0.13 0.41 -0.75 4.62 4.29 2jpaA4 TRP 99 HB2 -0.23 -0.07 0.01 -0.04 3.23 2.90 2jpaA4 TRP 99 HB3 -0.41 0.03 -0.08 -0.04 3.23 2.72 2jpaA4 TRP 99 HD1 -0.14 -0.15 0.04 -0.04 7.22 6.93 2jpaA4 TRP 99 HE1 -0.46 -0.02 0.05 -0.04 10.20 9.73 2jpaA4 TRP 99 HE3 -0.25 -0.01 -0.03 -0.04 7.59 7.26 2jpaA4 TRP 99 HZ2 -0.06 0.01 0.02 -0.04 7.44 7.37 2jpaA4 TRP 99 HZ3 -0.05 0.02 0.00 -0.04 7.13 7.06 2jpaA4 TRP 99 HH2 -0.02 0.03 0.01 -0.04 7.19 7.16 2jpaA4 PRO 100 HA 0.02 0.15 0.33 -0.51 4.44 4.42 2jpaA4 PRO 100 HB2 0.01 0.02 0.20 -0.04 2.28 2.46 2jpaA4 PRO 100 HB3 -0.05 0.03 0.15 -0.04 2.02 2.11 2jpaA4 PRO 100 HG2 0.07 0.04 -0.02 -0.04 2.03 2.08 2jpaA4 PRO 100 HG3 -0.12 0.03 0.08 -0.04 2.03 1.98 2jpaA4 PRO 100 HD2 -0.05 0.06 0.17 -0.04 3.68 3.81 2jpaA4 PRO 100 HD3 -0.31 0.16 0.21 -0.04 3.65 3.68 2jpaA4 SER 101 H 0.14 0.15 -0.99 -0.55 8.46 7.21 2jpaA4 SER 101 HA 0.08 0.11 0.38 -0.75 4.49 4.30 2jpaA4 SER 101 HB2 0.11 -0.05 -0.13 -0.04 3.95 3.84 2jpaA4 SER 101 HB3 0.09 -0.02 0.16 -0.04 3.93 4.12 2jpaA4 CYS 102 H 0.14 0.47 0.11 -0.55 8.50 8.67 2jpaA4 CYS 102 HA 0.17 0.17 0.78 -0.75 4.58 4.95 2jpaA4 CYS 102 HB2 0.27 0.06 -0.20 -0.04 2.97 3.06 2jpaA4 CYS 102 HB3 0.32 -0.01 -0.09 -0.04 2.97 3.15 2jpaA4 GLN 103 H 0.13 -0.04 0.19 -0.55 8.47 8.21 2jpaA4 GLN 103 HA 0.09 0.26 0.37 -0.75 4.36 4.33 2jpaA4 GLN 103 HB2 0.05 0.09 -0.26 -0.04 2.15 1.99 2jpaA4 GLN 103 HB3 0.03 -0.04 0.02 -0.04 2.02 1.98 2jpaA4 GLN 103 HG2 0.02 -0.04 0.04 -0.04 2.40 2.38 2jpaA4 GLN 103 HG3 0.02 -0.04 0.13 -0.04 2.39 2.46 2jpaA4 GLN 103 HE21 0.07 0.53 0.43 -0.04 6.97 7.97 2jpaA4 GLN 103 HE22 0.06 -0.06 0.08 -0.04 7.69 7.73 2jpaA4 LYS 104 H 0.08 -0.04 0.21 -0.55 8.42 8.11 2jpaA4 LYS 104 HA -0.17 0.14 0.58 -0.75 4.32 4.12 2jpaA4 LYS 104 HB2 -0.22 -0.05 0.14 -0.04 1.87 1.69 2jpaA4 LYS 104 HB3 -0.57 0.06 0.00 -0.04 1.79 1.24 2jpaA4 LYS 104 HG2 -0.13 0.04 0.04 -0.04 1.46 1.37 2jpaA4 LYS 104 HG3 -0.14 0.06 0.07 -0.04 1.46 1.41 2jpaA4 LYS 104 HD2 0.02 0.07 0.01 -0.04 1.69 1.75 2jpaA4 LYS 104 HD3 0.04 -0.21 0.06 -0.04 1.68 1.53 2jpaA4 LYS 104 HE2 0.15 -0.05 0.04 -0.04 2.99 3.10 2jpaA4 LYS 104 HE3 0.14 0.05 0.02 -0.04 2.99 3.16 2jpaA4 LYS 105 H -0.45 0.19 0.18 -0.55 8.42 7.78 2jpaA4 LYS 105 HA -0.17 0.17 0.78 -0.75 4.32 4.35 2jpaA4 LYS 105 HB2 -0.18 -0.05 0.08 -0.04 1.87 1.69 2jpaA4 LYS 105 HB3 -0.11 0.26 -0.09 -0.04 1.79 1.81 2jpaA4 LYS 105 HG2 -0.05 -0.01 -0.20 -0.04 1.46 1.15 2jpaA4 LYS 105 HG3 -0.10 0.05 -0.26 -0.04 1.46 1.12 2jpaA4 LYS 105 HD2 -0.04 -0.00 -0.03 -0.04 1.69 1.58 2jpaA4 LYS 105 HD3 -0.07 -0.04 0.00 -0.04 1.68 1.53 2jpaA4 LYS 105 HE2 -0.04 -0.07 -0.00 -0.04 2.99 2.83 2jpaA4 LYS 105 HE3 -0.06 0.21 0.05 -0.04 2.99 3.14 2jpaA4 PHE 106 H 0.07 0.62 0.02 -0.55 8.34 8.50 2jpaA4 PHE 106 HA 0.01 0.21 0.85 -0.75 4.62 4.93 2jpaA4 PHE 106 HB2 0.05 0.08 0.03 -0.04 3.15 3.27 2jpaA4 PHE 106 HB3 -0.01 -0.19 0.09 -0.04 3.06 2.91 2jpaA4 PHE 106 HD2 -0.03 0.10 -0.06 -0.04 7.28 7.26 2jpaA4 PHE 106 HE2 -0.28 0.00 -0.10 -0.04 7.38 6.96 2jpaA4 PHE 106 HZ -0.64 0.01 -0.07 -0.04 7.32 6.58 2jpaA4 ALA 107 H 0.19 0.16 0.15 -0.55 8.40 8.35 2jpaA4 ALA 107 HA 0.22 0.21 0.87 -0.75 4.34 4.89 2jpaA4 ALA 107 HB3 0.06 0.03 0.05 -0.04 1.41 1.51 2jpaA4 ARG 108 H 0.15 0.08 -0.05 -0.55 8.46 8.08 2jpaA4 ARG 108 HA -0.13 0.24 0.88 -0.75 4.34 4.58 2jpaA4 ARG 108 HB2 -0.09 -0.05 0.08 -0.04 1.90 1.80 2jpaA4 ARG 108 HB3 -0.16 -0.08 0.03 -0.04 1.80 1.55 2jpaA4 ARG 108 HG2 -0.03 0.05 -0.00 -0.04 1.67 1.64 2jpaA4 ARG 108 HG3 0.02 0.07 -0.45 -0.04 1.67 1.27 2jpaA4 ARG 108 HD2 -0.03 0.07 -0.07 -0.04 3.22 3.15 2jpaA4 ARG 108 HD3 -0.01 -0.00 -0.05 -0.04 3.22 3.11 2jpaA4 SER 109 H -0.87 0.25 0.12 -0.55 8.46 7.42 2jpaA4 SER 109 HA -1.44 0.15 0.36 -0.75 4.49 2.81 2jpaA4 SER 109 HB2 -0.44 0.09 0.11 -0.04 3.95 3.67 2jpaA4 SER 109 HB3 -0.30 -0.04 0.15 -0.04 3.93 3.69 2jpaA4 ASP 110 H -0.28 0.12 -0.08 -0.55 8.40 7.61 2jpaA4 ASP 110 HA -0.15 0.11 0.37 -0.75 4.63 4.20 2jpaA4 ASP 110 HB2 -0.10 0.08 -0.01 -0.04 2.71 2.64 2jpaA4 ASP 110 HB3 -0.10 0.06 0.07 -0.04 2.70 2.68 2jpaA4 GLU 111 H -0.24 0.04 -0.44 -0.55 8.60 7.41 2jpaA4 GLU 111 HA -0.23 0.10 0.47 -0.75 4.29 3.87 2jpaA4 GLU 111 HB2 -0.08 0.00 0.17 -0.04 2.09 2.14 2jpaA4 GLU 111 HB3 -0.18 0.06 0.02 -0.04 1.99 1.85 2jpaA4 GLU 111 HG2 -0.07 0.07 0.04 -0.04 2.34 2.34 2jpaA4 GLU 111 HG3 -0.07 -0.05 0.02 -0.04 2.34 2.20 2jpaA4 LEU 112 H -0.32 0.41 -0.21 -0.55 8.37 7.71 2jpaA4 LEU 112 HA -0.58 0.05 0.43 -0.75 4.35 3.50 2jpaA4 LEU 112 HB2 0.14 0.05 0.05 -0.04 1.64 1.84 2jpaA4 LEU 112 HB3 -0.17 0.13 0.13 -0.04 1.64 1.69 2jpaA4 LEU 112 HG -0.59 -0.03 -0.27 -0.04 1.64 0.71 2jpaA4 LEU 112 HD13 0.08 -0.00 -0.13 -0.04 0.93 0.84 2jpaA4 LEU 112 HD23 0.16 -0.01 -0.25 -0.04 0.89 0.75 2jpaA4 VAL 113 H -0.22 0.54 0.01 -0.55 8.24 8.01 2jpaA4 VAL 113 HA -0.03 0.03 0.36 -0.75 4.13 3.75 2jpaA4 VAL 113 HB -0.01 0.01 0.06 -0.04 2.12 2.14 2jpaA4 VAL 113 HG13 -0.07 -0.05 -0.14 -0.04 0.97 0.67 2jpaA4 VAL 113 HG23 -0.07 0.03 -0.02 -0.04 0.95 0.85 2jpaA4 ARG 114 H -0.17 0.65 -0.17 -0.55 8.46 8.22 2jpaA4 ARG 114 HA -0.09 0.04 0.46 -0.75 4.34 4.00 2jpaA4 ARG 114 HB2 -0.11 -0.03 0.09 -0.04 1.90 1.81 2jpaA4 ARG 114 HB3 -0.19 0.09 0.15 -0.04 1.80 1.81 2jpaA4 ARG 114 HG2 -0.12 0.02 -0.25 -0.04 1.67 1.27 2jpaA4 ARG 114 HG3 -0.09 -0.01 0.00 -0.04 1.67 1.53 2jpaA4 ARG 114 HD2 -0.10 -0.01 -0.02 -0.04 3.22 3.04 2jpaA4 ARG 114 HD3 -0.07 0.01 -0.04 -0.04 3.22 3.07 2jpaA4 HIS 115 H -0.29 0.49 -0.16 -0.55 8.41 7.91 2jpaA4 HIS 115 HA -0.24 0.02 0.33 -0.75 4.63 3.98 2jpaA4 HIS 115 HB2 -0.99 0.05 0.12 -0.04 3.26 2.40 2jpaA4 HIS 115 HB3 -0.48 0.06 0.20 -0.04 3.20 2.94 2jpaA4 HIS 115 HD2 0.29 -0.02 -0.14 -0.04 6.97 7.06 2jpaA4 HIS 115 HE1 -0.10 0.03 -0.02 -0.04 7.75 7.62 2jpaA4 HIS 116 H -0.02 0.75 -0.14 -0.55 8.41 8.46 2jpaA4 HIS 116 HA -0.06 -0.04 0.37 -0.75 4.63 4.15 2jpaA4 HIS 116 HB2 0.11 0.18 0.13 -0.04 3.26 3.65 2jpaA4 HIS 116 HB3 0.36 -0.03 0.02 -0.04 3.20 3.51 2jpaA4 HIS 116 HD2 0.18 0.00 -0.04 -0.04 6.97 7.07 2jpaA4 HIS 116 HE1 0.40 -0.37 0.11 -0.04 7.75 7.85 2jpaA4 ASN 117 H -0.04 0.37 -0.48 -0.55 8.53 7.83 2jpaA4 ASN 117 HA -0.00 0.01 0.38 -0.75 4.76 4.40 2jpaA4 ASN 117 HB2 -0.06 0.15 0.20 -0.04 2.88 3.13 2jpaA4 ASN 117 HB3 -0.05 -0.06 0.08 -0.04 2.79 2.73 2jpaA4 ASN 117 HD21 0.03 0.65 0.15 -0.04 7.03 7.82 2jpaA4 ASN 117 HD22 0.04 -0.11 -0.01 -0.04 7.74 7.61 2jpaA4 MET 118 H -0.33 0.42 -0.44 -0.55 8.47 7.57 2jpaA4 MET 118 HA -0.22 0.04 0.54 -0.75 4.52 4.12 2jpaA4 MET 118 HB2 -0.68 0.12 0.09 -0.04 2.15 1.64 2jpaA4 MET 118 HB3 -0.31 -0.07 0.10 -0.04 2.03 1.70 2jpaA4 MET 118 HG2 -0.17 -0.05 -0.01 -0.04 2.63 2.36 2jpaA4 MET 118 HG3 -0.26 0.16 0.04 -0.04 2.56 2.46 2jpaA4 MET 118 HE3 -0.06 -0.02 -0.10 -0.04 2.10 1.87 2jpaA4 HIS 119 H -0.49 0.36 -0.44 -0.55 8.41 7.29 2jpaA4 HIS 119 HA -0.54 0.12 0.49 -0.75 4.63 3.94 2jpaA4 HIS 119 HB2 -2.06 0.20 0.14 -0.04 3.26 1.51 2jpaA4 HIS 119 HB3 -2.54 -0.06 0.05 -0.04 3.20 0.61 2jpaA4 HIS 119 HD2 -0.96 -0.03 -0.04 -0.04 6.97 5.89 2jpaA4 HIS 119 HE1 -0.02 0.05 -0.11 -0.04 7.75 7.63