============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 14 1.000 16.270 4.482 -15.839 -99.200 -91.000 TRP 19 1.040 22.970 8.929 -21.563 -99.200 -91.000 TRP6 19 1.020 22.001 9.955 -19.687 -99.200 -91.000 HIS 28 0.900 23.957 16.603 -0.619 -99.200 -91.000 TYR 48 0.840 18.852 2.445 -12.872 -99.200 -91.000 TYR 49 0.840 19.256 6.216 -6.215 -99.200 -91.000 PHE 51 1.000 13.578 11.454 -7.370 -99.200 -91.000 PHE 60 1.000 15.978 8.943 -3.627 -99.200 -91.000 HIS 64 0.900 1.675 15.674 -4.711 -99.200 -91.000 HIS 71 0.900 6.384 12.745 -11.854 -99.200 -91.000 TYR 76 0.840 27.369 11.224 -11.502 -99.200 -91.000 HIS 77 0.900 25.729 12.238 -19.955 -99.200 -91.000 HIS 79 0.900 30.059 9.161 -21.995 -99.200 -91.000 PHE 84 1.000 21.797 14.512 -18.652 -99.200 -91.000 HIS 92 0.900 0.485 15.881 -12.952 -99.200 -91.000 PHE 95 1.000 8.079 22.699 -16.800 -99.200 -91.000 HIS 98 0.900 14.083 29.148 -16.745 -99.200 -91.000 HIS 104 0.900 9.284 8.058 -23.610 -99.200 -91.000 PHE 117 1.000 10.148 14.871 -10.261 -99.200 -91.000 TYR 124 0.840 12.231 16.345 -6.305 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpeA3 MET 1 H 0.00 0.00 0.03 -0.55 8.47 7.95 2jpeA3 MET 1 HA 0.00 -0.07 0.16 -0.75 4.52 3.86 2jpeA3 MET 1 HB2 0.00 -0.01 0.05 -0.04 2.15 2.15 2jpeA3 MET 1 HB3 0.00 0.00 0.13 -0.04 2.03 2.12 2jpeA3 MET 1 HG2 0.00 -0.00 -0.21 -0.04 2.63 2.38 2jpeA3 MET 1 HG3 0.00 -0.01 -0.04 -0.04 2.56 2.47 2jpeA3 MET 1 HE3 0.00 -0.00 -0.08 -0.04 2.10 1.98 2jpeA3 ALA 2 H 0.00 0.12 0.06 -0.55 8.40 8.04 2jpeA3 ALA 2 HA 0.00 0.11 0.63 -0.75 4.34 4.33 2jpeA3 ALA 2 HB3 0.00 0.00 0.13 -0.04 1.41 1.51 2jpeA3 ALA 3 H 0.00 0.39 0.33 -0.55 8.40 8.57 2jpeA3 ALA 3 HA 0.00 0.14 0.66 -0.75 4.34 4.38 2jpeA3 ALA 3 HB3 0.00 0.03 -0.09 -0.04 1.41 1.31 2jpeA3 ALA 4 H 0.00 0.17 0.05 -0.55 8.40 8.07 2jpeA3 ALA 4 HA 0.00 0.22 0.81 -0.75 4.34 4.62 2jpeA3 ALA 4 HB3 0.00 0.01 0.13 -0.04 1.41 1.50 2jpeA3 VAL 5 H 0.01 0.30 -0.44 -0.55 8.24 7.56 2jpeA3 VAL 5 HA 0.01 0.16 0.95 -0.75 4.13 4.50 2jpeA3 VAL 5 HB 0.01 0.02 -0.02 -0.04 2.12 2.08 2jpeA3 VAL 5 HG13 0.01 -0.01 0.04 -0.04 0.97 0.97 2jpeA3 VAL 5 HG23 0.01 -0.01 -0.18 -0.04 0.95 0.72 2jpeA3 ASN 6 H 0.01 0.10 0.14 -0.55 8.53 8.24 2jpeA3 ASN 6 HA 0.01 0.06 0.37 -0.75 4.76 4.44 2jpeA3 ASN 6 HB2 0.02 -0.02 0.06 -0.04 2.88 2.89 2jpeA3 ASN 6 HB3 0.02 0.07 0.13 -0.04 2.79 2.97 2jpeA3 ASN 6 HD21 0.02 0.03 0.02 -0.04 7.03 7.07 2jpeA3 ASN 6 HD22 0.02 0.01 0.04 -0.04 7.74 7.76 2jpeA3 SER 7 H 0.01 0.12 0.07 -0.55 8.46 8.12 2jpeA3 SER 7 HA 0.01 0.24 0.94 -0.75 4.49 4.92 2jpeA3 SER 7 HB2 0.01 0.09 -0.00 -0.04 3.95 4.01 2jpeA3 SER 7 HB3 0.01 -0.04 0.23 -0.04 3.93 4.09 2jpeA3 GLY 8 H 0.01 0.30 -0.10 -0.55 8.43 8.10 2jpeA3 GLY 8 HA2 0.01 0.14 0.75 -0.51 4.01 4.40 2jpeA3 GLY 8 HA3 0.02 0.03 0.23 -0.51 4.01 3.77 2jpeA3 SER 9 H 0.01 0.20 0.03 -0.55 8.46 8.15 2jpeA3 SER 9 HA 0.01 0.22 0.98 -0.75 4.49 4.95 2jpeA3 SER 9 HB2 0.01 -0.00 0.17 -0.04 3.95 4.08 2jpeA3 SER 9 HB3 0.01 0.04 0.05 -0.04 3.93 3.98 2jpeA3 SER 10 H 0.01 0.40 0.07 -0.55 8.46 8.39 2jpeA3 SER 10 HA 0.01 0.05 0.43 -0.75 4.49 4.23 2jpeA3 SER 10 HB2 0.02 -0.03 0.12 -0.04 3.95 4.01 2jpeA3 SER 10 HB3 0.01 0.10 0.12 -0.04 3.93 4.13 2jpeA3 LEU 11 H 0.01 0.05 0.12 -0.55 8.37 8.01 2jpeA3 LEU 11 HA 0.01 0.02 0.34 -0.75 4.35 3.97 2jpeA3 LEU 11 HB2 0.02 -0.04 0.10 -0.04 1.64 1.68 2jpeA3 LEU 11 HB3 0.02 0.10 0.03 -0.04 1.64 1.75 2jpeA3 LEU 11 HG 0.01 -0.00 0.04 -0.04 1.64 1.65 2jpeA3 LEU 11 HD13 -0.00 0.01 0.02 -0.04 0.93 0.91 2jpeA3 LEU 11 HD23 0.01 -0.01 0.03 -0.04 0.89 0.87 2jpeA3 PRO 12 HA 0.04 0.17 0.50 -0.51 4.44 4.65 2jpeA3 PRO 12 HB2 0.03 -0.15 0.20 -0.04 2.28 2.32 2jpeA3 PRO 12 HB3 0.02 0.07 0.16 -0.04 2.02 2.22 2jpeA3 PRO 12 HG2 -0.03 0.02 -0.08 -0.04 2.03 1.89 2jpeA3 PRO 12 HG3 -0.02 0.05 0.05 -0.04 2.03 2.06 2jpeA3 PRO 12 HD2 0.00 0.08 0.09 -0.04 3.68 3.81 2jpeA3 PRO 12 HD3 -0.00 0.10 0.17 -0.04 3.65 3.88 2jpeA3 LEU 13 H 0.10 0.08 0.20 -0.55 8.37 8.19 2jpeA3 LEU 13 HA 0.10 0.22 0.86 -0.75 4.35 4.77 2jpeA3 LEU 13 HB2 0.15 -0.04 -0.08 -0.04 1.64 1.62 2jpeA3 LEU 13 HB3 0.10 -0.01 -0.04 -0.04 1.64 1.64 2jpeA3 LEU 13 HG 0.12 0.24 0.03 -0.04 1.64 1.99 2jpeA3 LEU 13 HD13 0.08 0.02 0.01 -0.04 0.93 1.00 2jpeA3 LEU 13 HD23 0.23 0.02 0.02 -0.04 0.89 1.13 2jpeA3 PHE 14 H 0.14 0.11 0.17 -0.55 8.34 8.21 2jpeA3 PHE 14 HA -0.00 0.12 0.39 -0.75 4.62 4.38 2jpeA3 PHE 14 HB2 0.07 0.15 -0.08 -0.04 3.15 3.24 2jpeA3 PHE 14 HB3 0.08 -0.06 -0.23 -0.04 3.06 2.81 2jpeA3 PHE 14 HD2 -0.33 -0.01 -0.19 -0.04 7.28 6.70 2jpeA3 PHE 14 HE2 -0.80 -0.05 -0.15 -0.04 7.38 6.35 2jpeA3 PHE 14 HZ -0.25 -0.07 -0.10 -0.04 7.32 6.86 2jpeA3 ASP 15 H -1.12 0.24 0.05 -0.55 8.40 7.01 2jpeA3 ASP 15 HA -0.58 0.18 1.04 -0.75 4.63 4.52 2jpeA3 ASP 15 HB2 -0.30 -0.05 -0.06 -0.04 2.71 2.25 2jpeA3 ASP 15 HB3 -0.42 0.00 0.05 -0.04 2.70 2.30 2jpeA3 CYS 16 H -0.68 0.13 0.09 -0.55 8.50 7.49 2jpeA3 CYS 16 HA -0.36 0.05 0.42 -0.75 4.58 3.94 2jpeA3 CYS 16 HB2 -0.15 0.00 0.04 -0.04 2.97 2.83 2jpeA3 CYS 16 HB3 -0.60 -0.03 0.08 -0.04 2.97 2.38 2jpeA3 PRO 17 HA -0.32 0.19 0.47 -0.51 4.44 4.27 2jpeA3 PRO 17 HB2 -1.96 -0.33 0.21 -0.04 2.28 0.16 2jpeA3 PRO 17 HB3 -0.32 0.13 0.13 -0.04 2.02 1.91 2jpeA3 PRO 17 HG2 -2.49 -0.06 -0.04 -0.04 2.03 -0.59 2jpeA3 PRO 17 HG3 -1.29 0.08 0.02 -0.04 2.03 0.81 2jpeA3 PRO 17 HD2 -0.47 0.09 0.13 -0.04 3.68 3.39 2jpeA3 PRO 17 HD3 -0.20 0.20 0.20 -0.04 3.65 3.81 2jpeA3 THR 18 H -0.32 0.09 0.18 -0.55 8.28 7.69 2jpeA3 THR 18 HA -0.14 0.32 0.90 -0.75 4.39 4.71 2jpeA3 THR 18 HB -0.05 0.02 -0.00 -0.04 4.32 4.24 2jpeA3 THR 18 HG23 0.11 -0.01 -0.07 -0.04 1.22 1.21 2jpeA3 TRP 19 H -0.87 -0.02 0.05 -0.55 7.97 6.59 2jpeA3 TRP 19 HA 0.25 0.24 0.75 -0.75 4.62 5.10 2jpeA3 TRP 19 HB2 -1.17 -0.14 0.12 -0.04 3.23 2.00 2jpeA3 TRP 19 HB3 -0.07 0.07 0.07 -0.04 3.23 3.26 2jpeA3 TRP 19 HD1 -0.10 0.02 0.04 -0.04 7.22 7.15 2jpeA3 TRP 19 HE1 -0.11 0.08 0.04 -0.04 10.20 10.17 2jpeA3 TRP 19 HE3 -0.95 -0.14 -0.27 -0.04 7.59 6.18 2jpeA3 TRP 19 HZ2 -0.11 0.07 -0.04 -0.04 7.44 7.32 2jpeA3 TRP 19 HZ3 -0.10 0.05 -0.34 -0.04 7.13 6.70 2jpeA3 TRP 19 HH2 -0.09 -0.03 -0.15 -0.04 7.19 6.88 2jpeA3 ALA 20 H -0.51 -0.00 -0.41 -0.55 8.40 6.93 2jpeA3 ALA 20 HA -0.13 0.25 0.47 -0.75 4.34 4.18 2jpeA3 ALA 20 HB3 -0.30 0.02 -0.05 -0.04 1.41 1.04 2jpeA3 GLY 21 H 0.09 0.36 0.02 -0.55 8.43 8.35 2jpeA3 GLY 21 HA2 -0.01 0.18 0.74 -0.51 4.01 4.41 2jpeA3 GLY 21 HA3 0.03 -0.05 0.30 -0.51 4.01 3.79 2jpeA3 LYS 22 H 0.11 0.22 0.06 -0.55 8.42 8.25 2jpeA3 LYS 22 HA -0.05 0.18 0.65 -0.75 4.32 4.34 2jpeA3 LYS 22 HB2 -0.03 0.04 -0.09 -0.04 1.87 1.75 2jpeA3 LYS 22 HB3 -0.00 -0.09 -0.06 -0.04 1.79 1.60 2jpeA3 LYS 22 HG2 -0.08 0.26 -0.35 -0.04 1.46 1.25 2jpeA3 LYS 22 HG3 -0.04 -0.04 -0.10 -0.04 1.46 1.24 2jpeA3 LYS 22 HD2 0.01 -0.07 -0.06 -0.04 1.69 1.52 2jpeA3 LYS 22 HD3 -0.02 0.04 -0.30 -0.04 1.68 1.35 2jpeA3 LYS 22 HE2 -0.02 0.01 -0.07 -0.04 2.99 2.88 2jpeA3 LYS 22 HE3 -0.00 -0.04 -0.05 -0.04 2.99 2.86 2jpeA3 PRO 23 HA -0.63 0.12 0.55 -0.51 4.44 3.98 2jpeA3 PRO 23 HB2 -0.61 0.00 0.04 -0.04 2.28 1.68 2jpeA3 PRO 23 HB3 -2.79 -0.03 0.08 -0.04 2.02 -0.75 2jpeA3 PRO 23 HG2 -0.35 -0.19 0.09 -0.04 2.03 1.54 2jpeA3 PRO 23 HG3 -0.53 -0.03 0.21 -0.04 2.03 1.63 2jpeA3 PRO 23 HD2 -0.22 0.05 -0.08 -0.04 3.68 3.40 2jpeA3 PRO 23 HD3 -0.20 0.02 0.01 -0.04 3.65 3.44 2jpeA3 PRO 24 HA -0.03 0.16 0.49 -0.51 4.44 4.56 2jpeA3 PRO 24 HB2 0.03 0.04 -0.09 -0.04 2.28 2.21 2jpeA3 PRO 24 HB3 0.03 0.03 0.07 -0.04 2.02 2.11 2jpeA3 PRO 24 HG2 0.09 0.02 -0.01 -0.04 2.03 2.09 2jpeA3 PRO 24 HG3 0.11 0.06 0.06 -0.04 2.03 2.21 2jpeA3 PRO 24 HD2 0.01 0.04 0.16 -0.04 3.68 3.85 2jpeA3 PRO 24 HD3 0.15 0.18 0.24 -0.04 3.65 4.19 2jpeA3 PRO 25 HA -0.01 0.10 0.60 -0.51 4.44 4.62 2jpeA3 PRO 25 HB2 -0.00 -0.00 0.25 -0.04 2.28 2.49 2jpeA3 PRO 25 HB3 -0.01 0.06 0.16 -0.04 2.02 2.19 2jpeA3 PRO 25 HG2 -0.00 0.01 0.13 -0.04 2.03 2.13 2jpeA3 PRO 25 HG3 -0.01 0.04 0.12 -0.04 2.03 2.13 2jpeA3 PRO 25 HD2 0.00 0.09 0.13 -0.04 3.68 3.85 2jpeA3 PRO 25 HD3 -0.02 0.16 0.20 -0.04 3.65 3.95 2jpeA3 GLY 26 H 0.02 0.38 0.23 -0.55 8.43 8.51 2jpeA3 GLY 26 HA2 0.04 0.06 0.43 -0.51 4.01 4.03 2jpeA3 GLY 26 HA3 0.04 0.11 0.33 -0.51 4.01 3.98 2jpeA3 LEU 27 H 0.06 0.14 0.29 -0.55 8.37 8.32 2jpeA3 LEU 27 HA 0.17 0.14 0.97 -0.75 4.35 4.87 2jpeA3 LEU 27 HB2 0.04 -0.04 -0.14 -0.04 1.64 1.45 2jpeA3 LEU 27 HB3 0.11 0.03 0.05 -0.04 1.64 1.79 2jpeA3 LEU 27 HG 0.07 -0.07 -0.40 -0.04 1.64 1.19 2jpeA3 LEU 27 HD13 0.09 0.02 -0.05 -0.04 0.93 0.95 2jpeA3 LEU 27 HD23 0.15 0.03 0.01 -0.04 0.89 1.03 2jpeA3 HIS 28 H 0.06 0.47 0.09 -0.55 8.41 8.48 2jpeA3 HIS 28 HA 0.08 -0.33 0.56 -0.75 4.63 4.19 2jpeA3 HIS 28 HB2 0.04 0.27 0.25 -0.04 3.26 3.78 2jpeA3 HIS 28 HB3 0.04 0.18 0.03 -0.04 3.20 3.40 2jpeA3 HIS 28 HD2 0.04 -0.23 -0.38 -0.04 6.97 6.35 2jpeA3 HIS 28 HE1 0.02 0.02 -0.07 -0.04 7.75 7.67 2jpeA3 LEU 29 H 0.15 0.19 -0.17 -0.55 8.37 7.99 2jpeA3 LEU 29 HA -0.01 0.13 0.66 -0.75 4.35 4.38 2jpeA3 LEU 29 HB2 0.20 -0.02 -0.18 -0.04 1.64 1.60 2jpeA3 LEU 29 HB3 0.19 -0.04 -0.15 -0.04 1.64 1.59 2jpeA3 LEU 29 HG 0.02 0.01 -0.02 -0.04 1.64 1.61 2jpeA3 LEU 29 HD13 0.09 0.02 -0.12 -0.04 0.93 0.87 2jpeA3 LEU 29 HD23 0.35 -0.01 -0.12 -0.04 0.89 1.07 2jpeA3 ASP 30 H -0.01 0.24 0.07 -0.55 8.40 8.14 2jpeA3 ASP 30 HA -0.01 0.09 0.66 -0.75 4.63 4.62 2jpeA3 ASP 30 HB2 0.01 0.00 -0.01 -0.04 2.71 2.67 2jpeA3 ASP 30 HB3 0.02 0.05 0.19 -0.04 2.70 2.92 2jpeA3 VAL 31 H 0.01 0.67 0.32 -0.55 8.24 8.68 2jpeA3 VAL 31 HA 0.18 0.09 0.76 -0.75 4.13 4.41 2jpeA3 VAL 31 HB -0.00 -0.14 0.04 -0.04 2.12 1.97 2jpeA3 VAL 31 HG13 0.19 0.00 -0.06 -0.04 0.97 1.05 2jpeA3 VAL 31 HG23 -0.30 -0.01 -0.39 -0.04 0.95 0.21 2jpeA3 VAL 32 H 0.12 0.06 0.03 -0.55 8.24 7.91 2jpeA3 VAL 32 HA 0.03 0.15 0.92 -0.75 4.13 4.48 2jpeA3 VAL 32 HB 0.03 0.11 -0.05 -0.04 2.12 2.17 2jpeA3 VAL 32 HG13 0.02 -0.08 -0.41 -0.04 0.97 0.46 2jpeA3 VAL 32 HG23 0.05 0.11 -0.38 -0.04 0.95 0.68 2jpeA3 LYS 33 H 0.01 0.49 0.26 -0.55 8.42 8.63 2jpeA3 LYS 33 HA -0.00 0.11 0.60 -0.75 4.32 4.27 2jpeA3 LYS 33 HB2 0.00 0.07 0.10 -0.04 1.87 2.01 2jpeA3 LYS 33 HB3 0.01 0.00 0.10 -0.04 1.79 1.86 2jpeA3 LYS 33 HG2 0.01 0.15 0.14 -0.04 1.46 1.72 2jpeA3 LYS 33 HG3 0.00 -0.18 0.02 -0.04 1.46 1.26 2jpeA3 LYS 33 HD2 0.01 0.03 0.00 -0.04 1.69 1.69 2jpeA3 LYS 33 HD3 0.00 0.02 -0.02 -0.04 1.68 1.64 2jpeA3 LYS 33 HE2 0.00 -0.08 -0.09 -0.04 2.99 2.78 2jpeA3 LYS 33 HE3 0.00 0.04 -0.04 -0.04 2.99 2.95 2jpeA3 GLY 34 H 0.01 -0.10 -0.17 -0.55 8.43 7.61 2jpeA3 GLY 34 HA2 -0.01 0.17 0.30 -0.51 4.01 3.96 2jpeA3 GLY 34 HA3 -0.00 0.13 0.43 -0.51 4.01 4.05 2jpeA3 ASP 35 H 0.00 0.10 0.08 -0.55 8.40 8.04 2jpeA3 ASP 35 HA 0.01 0.28 0.85 -0.75 4.63 5.01 2jpeA3 ASP 35 HB2 0.00 0.03 0.18 -0.04 2.71 2.88 2jpeA3 ASP 35 HB3 0.00 0.07 -0.10 -0.04 2.70 2.63 2jpeA3 LYS 36 H 0.01 -0.09 0.08 -0.55 8.42 7.87 2jpeA3 LYS 36 HA 0.01 0.22 0.82 -0.75 4.32 4.62 2jpeA3 LYS 36 HB2 0.01 0.13 -0.01 -0.04 1.87 1.95 2jpeA3 LYS 36 HB3 0.01 -0.12 -0.00 -0.04 1.79 1.63 2jpeA3 LYS 36 HG2 0.01 -0.08 -0.41 -0.04 1.46 0.94 2jpeA3 LYS 36 HG3 0.01 0.11 -0.08 -0.04 1.46 1.45 2jpeA3 LYS 36 HD2 0.00 0.03 -0.02 -0.04 1.69 1.67 2jpeA3 LYS 36 HD3 0.00 -0.05 -0.04 -0.04 1.68 1.56 2jpeA3 LYS 36 HE2 0.00 -0.08 -0.06 -0.04 2.99 2.81 2jpeA3 LYS 36 HE3 0.00 0.13 -0.04 -0.04 2.99 3.04 2jpeA3 LEU 37 H 0.01 0.20 0.11 -0.55 8.37 8.14 2jpeA3 LEU 37 HA 0.02 0.09 0.65 -0.75 4.35 4.36 2jpeA3 LEU 37 HB2 0.02 -0.01 0.11 -0.04 1.64 1.72 2jpeA3 LEU 37 HB3 0.01 0.01 0.12 -0.04 1.64 1.75 2jpeA3 LEU 37 HG 0.03 -0.02 -0.03 -0.04 1.64 1.58 2jpeA3 LEU 37 HD13 0.01 0.01 -0.37 -0.04 0.93 0.55 2jpeA3 LEU 37 HD23 0.03 -0.01 0.05 -0.04 0.89 0.92 2jpeA3 ILE 38 H 0.02 0.45 0.30 -0.55 8.25 8.48 2jpeA3 ILE 38 HA 0.00 0.11 0.54 -0.75 4.18 4.08 2jpeA3 ILE 38 HB 0.02 -0.18 -0.05 -0.04 1.89 1.64 2jpeA3 ILE 38 HG12 0.02 -0.06 0.07 -0.04 1.49 1.48 2jpeA3 ILE 38 HG13 0.03 -0.02 -0.22 -0.04 1.21 0.96 2jpeA3 ILE 38 HG23 0.00 0.01 -0.09 -0.04 0.93 0.82 2jpeA3 ILE 38 HD13 0.01 0.03 -0.02 -0.04 0.88 0.86 2jpeA3 GLU 39 H -0.01 0.03 0.15 -0.55 8.60 8.23 2jpeA3 GLU 39 HA -0.02 0.28 0.78 -0.75 4.29 4.57 2jpeA3 GLU 39 HB2 -0.07 0.02 0.15 -0.04 2.09 2.16 2jpeA3 GLU 39 HB3 -0.05 0.04 -0.17 -0.04 1.99 1.77 2jpeA3 GLU 39 HG2 -0.07 -0.16 -0.15 -0.04 2.34 1.91 2jpeA3 GLU 39 HG3 -0.13 0.08 -0.29 -0.04 2.34 1.96 2jpeA3 LYS 40 H -0.06 0.28 0.19 -0.55 8.42 8.27 2jpeA3 LYS 40 HA 0.00 0.11 0.90 -0.75 4.32 4.58 2jpeA3 LYS 40 HB2 0.02 -0.03 -0.14 -0.04 1.87 1.68 2jpeA3 LYS 40 HB3 0.02 -0.00 -0.04 -0.04 1.79 1.73 2jpeA3 LYS 40 HG2 0.22 0.21 0.20 -0.04 1.46 2.05 2jpeA3 LYS 40 HG3 0.12 -0.02 0.17 -0.04 1.46 1.69 2jpeA3 LYS 40 HD2 0.07 -0.02 -0.05 -0.04 1.69 1.65 2jpeA3 LYS 40 HD3 0.29 0.01 -0.03 -0.04 1.68 1.91 2jpeA3 LYS 40 HE2 0.06 -0.00 -0.06 -0.04 2.99 2.95 2jpeA3 LYS 40 HE3 0.02 -0.04 -0.07 -0.04 2.99 2.87 2jpeA3 LEU 41 H 0.05 0.74 0.10 -0.55 8.37 8.72 2jpeA3 LEU 41 HA -0.09 0.18 0.68 -0.75 4.35 4.37 2jpeA3 LEU 41 HB2 0.17 -0.08 -0.16 -0.04 1.64 1.53 2jpeA3 LEU 41 HB3 -0.43 0.04 0.08 -0.04 1.64 1.28 2jpeA3 LEU 41 HG -0.17 -0.18 -0.90 -0.04 1.64 0.35 2jpeA3 LEU 41 HD13 -0.31 -0.02 -0.21 -0.04 0.93 0.35 2jpeA3 LEU 41 HD23 -0.54 0.02 -0.08 -0.04 0.89 0.26 2jpeA3 ILE 42 H 0.15 0.22 0.17 -0.55 8.25 8.24 2jpeA3 ILE 42 HA 0.18 0.19 1.05 -0.75 4.18 4.86 2jpeA3 ILE 42 HB 0.12 0.03 0.09 -0.04 1.89 2.08 2jpeA3 ILE 42 HG12 0.04 0.06 -0.02 -0.04 1.49 1.53 2jpeA3 ILE 42 HG13 0.07 0.12 0.04 -0.04 1.21 1.39 2jpeA3 ILE 42 HG23 0.10 0.04 -0.11 -0.04 0.93 0.92 2jpeA3 ILE 42 HD13 0.04 0.03 -0.34 -0.04 0.88 0.58 2jpeA3 ILE 43 H 0.14 0.27 0.01 -0.55 8.25 8.13 2jpeA3 ILE 43 HA 0.28 0.14 0.65 -0.75 4.18 4.49 2jpeA3 ILE 43 HB 0.15 0.05 0.03 -0.04 1.89 2.08 2jpeA3 ILE 43 HG12 0.12 -0.01 -0.45 -0.04 1.49 1.12 2jpeA3 ILE 43 HG13 0.13 -0.02 -0.34 -0.04 1.21 0.93 2jpeA3 ILE 43 HG23 0.23 -0.02 -0.31 -0.04 0.93 0.79 2jpeA3 ILE 43 HD13 0.14 0.06 -0.17 -0.04 0.88 0.87 2jpeA3 ASP 44 H 0.06 0.06 -0.02 -0.55 8.40 7.95 2jpeA3 ASP 44 HA -0.15 0.32 0.83 -0.75 4.63 4.87 2jpeA3 ASP 44 HB2 -0.05 0.28 0.14 -0.04 2.71 3.04 2jpeA3 ASP 44 HB3 0.00 -0.19 0.18 -0.04 2.70 2.65 2jpeA3 GLU 45 H -0.12 -0.02 -0.42 -0.55 8.60 7.50 2jpeA3 GLU 45 HA -0.07 0.27 0.89 -0.75 4.29 4.62 2jpeA3 GLU 45 HB2 -0.06 -0.03 -0.08 -0.04 2.09 1.89 2jpeA3 GLU 45 HB3 -0.03 0.05 0.01 -0.04 1.99 1.99 2jpeA3 GLU 45 HG2 0.02 0.04 -0.82 -0.04 2.34 1.53 2jpeA3 GLU 45 HG3 0.11 -0.10 -0.29 -0.04 2.34 2.02 2jpeA3 LYS 46 H -0.33 -0.08 -0.00 -0.55 8.42 7.45 2jpeA3 LYS 46 HA -0.23 0.32 0.92 -0.75 4.32 4.57 2jpeA3 LYS 46 HB2 -0.55 -0.15 0.20 -0.04 1.87 1.32 2jpeA3 LYS 46 HB3 -0.43 0.10 0.01 -0.04 1.79 1.43 2jpeA3 LYS 46 HG2 -1.76 0.08 -0.07 -0.04 1.46 -0.33 2jpeA3 LYS 46 HG3 -1.00 -0.09 -0.04 -0.04 1.46 0.28 2jpeA3 LYS 46 HD2 -0.61 -0.09 -0.54 -0.04 1.69 0.41 2jpeA3 LYS 46 HD3 -1.66 -0.04 -0.42 -0.04 1.68 -0.48 2jpeA3 LYS 46 HE2 -0.45 -0.07 -0.12 -0.04 2.99 2.31 2jpeA3 LYS 46 HE3 -0.32 0.10 -0.18 -0.04 2.99 2.55 2jpeA3 LYS 47 H -0.21 0.13 0.20 -0.55 8.42 7.98 2jpeA3 LYS 47 HA -0.03 0.23 0.92 -0.75 4.32 4.69 2jpeA3 LYS 47 HB2 0.05 -0.09 -0.02 -0.04 1.87 1.77 2jpeA3 LYS 47 HB3 -0.03 0.15 0.07 -0.04 1.79 1.94 2jpeA3 LYS 47 HG2 0.05 -0.13 -0.25 -0.04 1.46 1.08 2jpeA3 LYS 47 HG3 -0.00 0.06 -0.14 -0.04 1.46 1.33 2jpeA3 LYS 47 HD2 0.09 -0.11 0.04 -0.04 1.69 1.67 2jpeA3 LYS 47 HD3 0.24 -0.01 -0.05 -0.04 1.68 1.81 2jpeA3 LYS 47 HE2 -0.00 0.13 0.00 -0.04 2.99 3.08 2jpeA3 LYS 47 HE3 -0.06 -0.07 0.08 -0.04 2.99 2.90 2jpeA3 TYR 48 H -0.34 0.06 0.07 -0.55 8.29 7.53 2jpeA3 TYR 48 HA -0.11 0.12 0.62 -0.75 4.56 4.43 2jpeA3 TYR 48 HB2 -0.04 0.10 0.16 -0.04 3.06 3.24 2jpeA3 TYR 48 HB3 -0.04 -0.05 -0.34 -0.04 2.98 2.52 2jpeA3 TYR 48 HD2 -0.34 0.13 -0.20 -0.04 7.15 6.69 2jpeA3 TYR 48 HE2 0.05 0.01 -0.07 -0.04 6.85 6.80 2jpeA3 TYR 49 H -0.01 0.26 0.11 -0.55 8.29 8.11 2jpeA3 TYR 49 HA -0.43 0.25 0.95 -0.75 4.56 4.58 2jpeA3 TYR 49 HB2 -0.25 -0.03 0.05 -0.04 3.06 2.79 2jpeA3 TYR 49 HB3 -0.55 0.04 0.19 -0.04 2.98 2.62 2jpeA3 TYR 49 HD2 -0.35 -0.00 0.06 -0.04 7.15 6.82 2jpeA3 TYR 49 HE2 -0.16 0.08 0.01 -0.04 6.85 6.74 2jpeA3 LEU 50 H -0.26 0.10 0.28 -0.55 8.37 7.94 2jpeA3 LEU 50 HA 0.01 0.28 1.08 -0.75 4.35 4.97 2jpeA3 LEU 50 HB2 -0.04 -0.36 0.23 -0.04 1.64 1.43 2jpeA3 LEU 50 HB3 0.06 0.02 0.18 -0.04 1.64 1.86 2jpeA3 LEU 50 HG 0.01 0.16 -0.21 -0.04 1.64 1.56 2jpeA3 LEU 50 HD13 0.11 0.00 -0.07 -0.04 0.93 0.93 2jpeA3 LEU 50 HD23 0.16 0.02 -0.20 -0.04 0.89 0.83 2jpeA3 PHE 51 H 0.20 0.50 0.19 -0.55 8.34 8.67 2jpeA3 PHE 51 HA 0.10 -0.03 0.41 -0.75 4.62 4.35 2jpeA3 PHE 51 HB2 0.26 0.01 -0.50 -0.04 3.15 2.89 2jpeA3 PHE 51 HB3 0.35 -0.07 -0.10 -0.04 3.06 3.21 2jpeA3 PHE 51 HD2 0.06 -0.09 -0.26 -0.04 7.28 6.94 2jpeA3 PHE 51 HE2 -0.12 0.00 -0.12 -0.04 7.38 7.10 2jpeA3 PHE 51 HZ -0.01 0.00 -0.11 -0.04 7.32 7.16 2jpeA3 GLY 52 H 0.17 0.14 -0.16 -0.55 8.43 8.04 2jpeA3 GLY 52 HA2 0.29 -0.06 0.63 -0.51 4.01 4.36 2jpeA3 GLY 52 HA3 0.20 0.37 0.33 -0.51 4.01 4.40 2jpeA3 ARG 53 H 0.11 0.35 0.26 -0.55 8.46 8.62 2jpeA3 ARG 53 HA 0.08 -0.07 0.69 -0.75 4.34 4.28 2jpeA3 ARG 53 HB2 0.07 0.09 -0.14 -0.04 1.90 1.88 2jpeA3 ARG 53 HB3 0.08 -0.00 0.04 -0.04 1.80 1.87 2jpeA3 ARG 53 HG2 0.14 0.03 -0.98 -0.04 1.67 0.82 2jpeA3 ARG 53 HG3 0.12 -0.02 -0.93 -0.04 1.67 0.81 2jpeA3 ARG 53 HD2 0.10 0.09 -0.30 -0.04 3.22 3.07 2jpeA3 ARG 53 HD3 0.14 0.15 -0.97 -0.04 3.22 2.50 2jpeA3 ASN 54 H 0.07 0.03 0.27 -0.55 8.53 8.36 2jpeA3 ASN 54 HA 0.04 0.23 0.66 -0.75 4.76 4.93 2jpeA3 ASN 54 HB2 0.06 -0.09 0.25 -0.04 2.88 3.06 2jpeA3 ASN 54 HB3 0.05 -0.05 0.13 -0.04 2.79 2.88 2jpeA3 ASN 54 HD21 0.03 -0.23 0.07 -0.04 7.03 6.86 2jpeA3 ASN 54 HD22 0.03 0.09 0.04 -0.04 7.74 7.85 2jpeA3 PRO 55 HA 0.02 0.28 0.43 -0.51 4.44 4.65 2jpeA3 PRO 55 HB2 0.01 0.04 -0.03 -0.04 2.28 2.26 2jpeA3 PRO 55 HB3 0.00 0.07 -0.05 -0.04 2.02 2.00 2jpeA3 PRO 55 HG2 0.01 0.02 0.06 -0.04 2.03 2.07 2jpeA3 PRO 55 HG3 0.00 0.05 0.06 -0.04 2.03 2.11 2jpeA3 PRO 55 HD2 0.02 -0.00 0.28 -0.04 3.68 3.94 2jpeA3 PRO 55 HD3 0.02 0.49 0.49 -0.04 3.65 4.61 2jpeA3 ASP 56 H 0.03 0.05 -0.15 -0.55 8.40 7.78 2jpeA3 ASP 56 HA 0.02 0.11 0.30 -0.75 4.63 4.30 2jpeA3 ASP 56 HB2 0.03 -0.09 0.02 -0.04 2.71 2.63 2jpeA3 ASP 56 HB3 0.03 0.03 -0.03 -0.04 2.70 2.69 2jpeA3 LEU 57 H 0.04 -0.01 -0.81 -0.55 8.37 7.04 2jpeA3 LEU 57 HA 0.06 0.20 0.87 -0.75 4.35 4.73 2jpeA3 LEU 57 HB2 0.07 -0.01 -0.07 -0.04 1.64 1.59 2jpeA3 LEU 57 HB3 0.07 0.02 -0.02 -0.04 1.64 1.66 2jpeA3 LEU 57 HG 0.05 -0.13 -0.17 -0.04 1.64 1.35 2jpeA3 LEU 57 HD13 0.06 -0.01 -0.07 -0.04 0.93 0.87 2jpeA3 LEU 57 HD23 0.04 0.04 -0.29 -0.04 0.89 0.64 2jpeA3 CYS 58 H 0.05 0.47 0.23 -0.55 8.50 8.70 2jpeA3 CYS 58 HA 0.04 0.11 0.71 -0.75 4.58 4.68 2jpeA3 CYS 58 HB2 0.03 0.17 -0.06 -0.04 2.97 3.06 2jpeA3 CYS 58 HB3 -0.01 -0.30 -0.04 -0.04 2.97 2.57 2jpeA3 ASP 59 H -0.12 -0.11 0.17 -0.55 8.40 7.80 2jpeA3 ASP 59 HA -0.01 0.30 0.73 -0.75 4.63 4.90 2jpeA3 ASP 59 HB2 -0.03 -0.02 0.15 -0.04 2.71 2.77 2jpeA3 ASP 59 HB3 -0.62 -0.07 0.05 -0.04 2.70 2.02 2jpeA3 PHE 60 H -0.18 -0.12 -0.04 -0.55 8.34 7.44 2jpeA3 PHE 60 HA -0.28 0.30 0.77 -0.75 4.62 4.66 2jpeA3 PHE 60 HB2 -0.89 0.08 0.03 -0.04 3.15 2.33 2jpeA3 PHE 60 HB3 -0.53 -0.11 0.04 -0.04 3.06 2.42 2jpeA3 PHE 60 HD2 -0.78 0.04 -0.38 -0.04 7.28 6.12 2jpeA3 PHE 60 HE2 -0.36 -0.01 -0.07 -0.04 7.38 6.90 2jpeA3 PHE 60 HZ -0.30 0.08 0.04 -0.04 7.32 7.10 2jpeA3 THR 61 H -0.08 0.26 -0.02 -0.55 8.28 7.88 2jpeA3 THR 61 HA 0.05 -0.07 0.33 -0.75 4.39 3.94 2jpeA3 THR 61 HB 0.01 -0.03 -0.02 -0.04 4.32 4.24 2jpeA3 THR 61 HG23 0.00 0.02 -0.25 -0.04 1.22 0.95 2jpeA3 ILE 62 H 0.11 0.57 0.05 -0.55 8.25 8.44 2jpeA3 ILE 62 HA 0.09 0.05 0.43 -0.75 4.18 4.00 2jpeA3 ILE 62 HB 0.10 0.11 0.12 -0.04 1.89 2.18 2jpeA3 ILE 62 HG12 0.15 -0.01 -0.08 -0.04 1.49 1.51 2jpeA3 ILE 62 HG13 0.21 -0.04 0.03 -0.04 1.21 1.36 2jpeA3 ILE 62 HG23 -0.12 -0.03 0.00 -0.04 0.93 0.73 2jpeA3 ILE 62 HD13 -0.03 -0.03 -0.08 -0.04 0.88 0.70 2jpeA3 ASP 63 H 0.08 0.05 -0.10 -0.55 8.40 7.88 2jpeA3 ASP 63 HA 0.06 0.03 0.32 -0.75 4.63 4.28 2jpeA3 ASP 63 HB2 0.02 0.01 -0.14 -0.04 2.71 2.55 2jpeA3 ASP 63 HB3 0.04 0.25 0.05 -0.04 2.70 3.00 2jpeA3 HIS 64 H 0.14 0.14 0.03 -0.55 8.41 8.16 2jpeA3 HIS 64 HA 0.03 0.27 0.61 -0.75 4.63 4.78 2jpeA3 HIS 64 HB2 0.03 0.03 -0.39 -0.04 3.26 2.90 2jpeA3 HIS 64 HB3 0.08 -0.26 0.02 -0.04 3.20 2.99 2jpeA3 HIS 64 HD2 -0.00 0.21 0.08 -0.04 6.97 7.21 2jpeA3 HIS 64 HE1 -0.00 0.17 -0.07 -0.04 7.75 7.81 2jpeA3 GLN 65 H 0.03 -0.03 0.17 -0.55 8.47 8.09 2jpeA3 GLN 65 HA 0.05 0.28 0.98 -0.75 4.36 4.92 2jpeA3 GLN 65 HB2 0.00 0.06 0.06 -0.04 2.15 2.24 2jpeA3 GLN 65 HB3 -0.09 0.01 -0.05 -0.04 2.02 1.85 2jpeA3 GLN 65 HG2 0.02 -0.16 0.08 -0.04 2.40 2.30 2jpeA3 GLN 65 HG3 0.08 0.08 -0.32 -0.04 2.39 2.18 2jpeA3 GLN 65 HE21 -0.15 -0.05 -0.01 -0.04 6.97 6.72 2jpeA3 GLN 65 HE22 -0.05 0.03 -0.01 -0.04 7.69 7.62 2jpeA3 SER 66 H 0.37 -0.11 0.17 -0.55 8.46 8.34 2jpeA3 SER 66 HA 0.19 0.23 0.58 -0.75 4.49 4.73 2jpeA3 SER 66 HB2 0.47 -0.20 0.06 -0.04 3.95 4.24 2jpeA3 SER 66 HB3 0.55 0.10 0.05 -0.04 3.93 4.58 2jpeA3 CYS 67 H 0.31 -0.15 -0.05 -0.55 8.50 8.07 2jpeA3 CYS 67 HA 0.48 -0.05 0.33 -0.75 4.58 4.59 2jpeA3 CYS 67 HB2 0.28 0.03 0.08 -0.04 2.97 3.32 2jpeA3 CYS 67 HB3 0.21 -0.14 0.09 -0.04 2.97 3.09 2jpeA3 SER 68 H 0.29 0.05 0.20 -0.55 8.46 8.46 2jpeA3 SER 68 HA 0.10 0.36 0.88 -0.75 4.49 5.08 2jpeA3 SER 68 HB2 0.04 0.11 -0.04 -0.04 3.95 4.02 2jpeA3 SER 68 HB3 0.08 0.01 -0.09 -0.04 3.93 3.88 2jpeA3 ARG 69 H 0.08 0.30 0.12 -0.55 8.46 8.40 2jpeA3 ARG 69 HA 0.09 -0.24 0.45 -0.75 4.34 3.89 2jpeA3 ARG 69 HB2 0.07 0.07 0.14 -0.04 1.90 2.13 2jpeA3 ARG 69 HB3 0.07 0.08 0.03 -0.04 1.80 1.94 2jpeA3 ARG 69 HG2 0.05 0.07 0.06 -0.04 1.67 1.81 2jpeA3 ARG 69 HG3 0.06 -0.08 0.13 -0.04 1.67 1.73 2jpeA3 ARG 69 HD2 0.05 -0.01 0.10 -0.04 3.22 3.32 2jpeA3 ARG 69 HD3 0.05 0.06 0.07 -0.04 3.22 3.36 2jpeA3 VAL 70 H 0.11 0.17 -0.35 -0.55 8.24 7.61 2jpeA3 VAL 70 HA 0.17 0.06 0.81 -0.75 4.13 4.42 2jpeA3 VAL 70 HB 0.12 0.11 0.15 -0.04 2.12 2.46 2jpeA3 VAL 70 HG13 0.16 0.09 -0.03 -0.04 0.97 1.15 2jpeA3 VAL 70 HG23 0.10 -0.00 -0.18 -0.04 0.95 0.83 2jpeA3 HIS 71 H 0.31 0.19 0.16 -0.55 8.41 8.52 2jpeA3 HIS 71 HA 0.14 -0.02 0.43 -0.75 4.63 4.43 2jpeA3 HIS 71 HB2 0.22 -0.31 0.30 -0.04 3.26 3.43 2jpeA3 HIS 71 HB3 0.36 0.23 0.20 -0.04 3.20 3.95 2jpeA3 HIS 71 HD2 0.09 0.12 -0.50 -0.04 6.97 6.63 2jpeA3 HIS 71 HE1 0.28 -0.31 0.15 -0.04 7.75 7.82 2jpeA3 ALA 72 H 0.44 0.75 0.13 -0.55 8.40 9.17 2jpeA3 ALA 72 HA 0.20 0.05 0.65 -0.75 4.34 4.49 2jpeA3 ALA 72 HB3 0.24 -0.02 -0.09 -0.04 1.41 1.49 2jpeA3 ALA 73 H 0.19 0.49 0.24 -0.55 8.40 8.77 2jpeA3 ALA 73 HA 0.15 -0.10 0.62 -0.75 4.34 4.26 2jpeA3 ALA 73 HB3 -0.29 0.07 0.04 -0.04 1.41 1.19 2jpeA3 LEU 74 H 0.13 0.09 -0.16 -0.55 8.37 7.88 2jpeA3 LEU 74 HA 0.24 0.36 0.97 -0.75 4.35 5.16 2jpeA3 LEU 74 HB2 0.37 -0.02 -0.05 -0.04 1.64 1.90 2jpeA3 LEU 74 HB3 0.23 -0.13 0.01 -0.04 1.64 1.72 2jpeA3 LEU 74 HG 0.26 0.15 0.12 -0.04 1.64 2.13 2jpeA3 LEU 74 HD13 0.26 -0.00 -0.11 -0.04 0.93 1.04 2jpeA3 LEU 74 HD23 0.21 -0.05 -0.29 -0.04 0.89 0.72 2jpeA3 VAL 75 H 0.32 0.47 0.32 -0.55 8.24 8.80 2jpeA3 VAL 75 HA 0.15 0.22 0.86 -0.75 4.13 4.60 2jpeA3 VAL 75 HB 0.43 -0.10 -0.05 -0.04 2.12 2.36 2jpeA3 VAL 75 HG13 -0.68 0.00 -0.18 -0.04 0.97 0.07 2jpeA3 VAL 75 HG23 0.16 0.04 -0.23 -0.04 0.95 0.88 2jpeA3 TYR 76 H 0.24 0.78 0.21 -0.55 8.29 8.97 2jpeA3 TYR 76 HA 0.28 0.12 1.01 -0.75 4.56 5.22 2jpeA3 TYR 76 HB2 0.08 -0.07 0.06 -0.04 3.06 3.08 2jpeA3 TYR 76 HB3 0.05 -0.05 0.25 -0.04 2.98 3.18 2jpeA3 TYR 76 HD2 0.08 -0.18 -0.19 -0.04 7.15 6.82 2jpeA3 TYR 76 HE2 0.07 -0.00 -0.15 -0.04 6.85 6.72 2jpeA3 HIS 77 H 0.38 0.28 0.09 -0.55 8.41 8.62 2jpeA3 HIS 77 HA 0.49 0.11 0.27 -0.75 4.63 4.75 2jpeA3 HIS 77 HB2 0.57 0.09 -0.08 -0.04 3.26 3.80 2jpeA3 HIS 77 HB3 0.17 -0.28 -0.04 -0.04 3.20 3.00 2jpeA3 HIS 77 HD2 0.21 -0.42 0.15 -0.04 6.97 6.87 2jpeA3 HIS 77 HE1 -0.94 0.04 -0.03 -0.04 7.75 6.78 2jpeA3 LYS 78 H 0.07 0.25 0.34 -0.55 8.42 8.53 2jpeA3 LYS 78 HA 0.04 0.26 0.99 -0.75 4.32 4.85 2jpeA3 LYS 78 HB2 -0.08 0.00 0.02 -0.04 1.87 1.77 2jpeA3 LYS 78 HB3 -0.05 -0.01 -0.19 -0.04 1.79 1.50 2jpeA3 LYS 78 HG2 -0.74 -0.11 0.19 -0.04 1.46 0.75 2jpeA3 LYS 78 HG3 -0.86 -0.02 -0.15 -0.04 1.46 0.39 2jpeA3 LYS 78 HD2 -0.16 0.15 -0.94 -0.04 1.69 0.70 2jpeA3 LYS 78 HD3 -0.28 0.02 -0.11 -0.04 1.68 1.27 2jpeA3 LYS 78 HE2 -0.10 -0.04 -0.06 -0.04 2.99 2.75 2jpeA3 LYS 78 HE3 -0.11 -0.09 -0.08 -0.04 2.99 2.67 2jpeA3 HIS 79 H 0.13 0.10 0.23 -0.55 8.41 8.32 2jpeA3 HIS 79 HA 0.12 0.19 0.50 -0.75 4.63 4.69 2jpeA3 HIS 79 HB2 0.26 -0.02 0.04 -0.04 3.26 3.50 2jpeA3 HIS 79 HB3 0.12 0.06 0.14 -0.04 3.20 3.47 2jpeA3 HIS 79 HD2 0.20 -0.10 0.17 -0.04 6.97 7.20 2jpeA3 HIS 79 HE1 0.06 0.05 0.01 -0.04 7.75 7.83 2jpeA3 LEU 80 H 0.35 -0.24 -0.50 -0.55 8.37 7.44 2jpeA3 LEU 80 HA 0.01 0.29 0.85 -0.75 4.35 4.74 2jpeA3 LEU 80 HB2 -0.09 -0.14 -0.08 -0.04 1.64 1.30 2jpeA3 LEU 80 HB3 -0.10 0.07 -0.03 -0.04 1.64 1.54 2jpeA3 LEU 80 HG -0.77 -0.14 -0.22 -0.04 1.64 0.48 2jpeA3 LEU 80 HD13 -0.44 0.00 -0.06 -0.04 0.93 0.39 2jpeA3 LEU 80 HD23 -0.09 0.07 -0.15 -0.04 0.89 0.68 2jpeA3 LYS 81 H 0.07 -0.21 -0.53 -0.55 8.42 7.20 2jpeA3 LYS 81 HA -0.14 0.19 0.25 -0.75 4.32 3.87 2jpeA3 LYS 81 HB2 0.02 0.23 0.03 -0.04 1.87 2.11 2jpeA3 LYS 81 HB3 0.05 -0.03 0.18 -0.04 1.79 1.96 2jpeA3 LYS 81 HG2 0.06 -0.04 -0.05 -0.04 1.46 1.40 2jpeA3 LYS 81 HG3 0.06 0.09 0.00 -0.04 1.46 1.57 2jpeA3 LYS 81 HD2 0.06 0.02 -0.17 -0.04 1.69 1.55 2jpeA3 LYS 81 HD3 0.06 -0.31 -0.93 -0.04 1.68 0.47 2jpeA3 LYS 81 HE2 0.03 0.25 -0.32 -0.04 2.99 2.91 2jpeA3 LYS 81 HE3 0.04 -0.04 -0.13 -0.04 2.99 2.81 2jpeA3 ARG 82 H -0.08 -0.14 -0.17 -0.55 8.46 7.52 2jpeA3 ARG 82 HA -0.10 0.31 0.89 -0.75 4.34 4.69 2jpeA3 ARG 82 HB2 -0.10 -0.01 0.07 -0.04 1.90 1.83 2jpeA3 ARG 82 HB3 -0.07 0.09 0.07 -0.04 1.80 1.85 2jpeA3 ARG 82 HG2 -0.05 0.30 -0.52 -0.04 1.67 1.36 2jpeA3 ARG 82 HG3 -0.01 -0.31 -0.47 -0.04 1.67 0.84 2jpeA3 ARG 82 HD2 -0.10 -0.09 -0.09 -0.04 3.22 2.90 2jpeA3 ARG 82 HD3 -0.16 -0.02 -0.08 -0.04 3.22 2.92 2jpeA3 VAL 83 H -0.03 0.34 0.27 -0.55 8.24 8.27 2jpeA3 VAL 83 HA 0.28 0.21 1.13 -0.75 4.13 5.00 2jpeA3 VAL 83 HB 0.10 0.10 0.06 -0.04 2.12 2.33 2jpeA3 VAL 83 HG13 0.23 -0.01 -0.07 -0.04 0.97 1.08 2jpeA3 VAL 83 HG23 0.27 0.01 -0.25 -0.04 0.95 0.94 2jpeA3 PHE 84 H 0.40 0.24 0.31 -0.55 8.34 8.74 2jpeA3 PHE 84 HA 0.12 0.32 0.55 -0.75 4.62 4.86 2jpeA3 PHE 84 HB2 0.57 0.16 -0.02 -0.04 3.15 3.82 2jpeA3 PHE 84 HB3 0.39 -0.07 -0.20 -0.04 3.06 3.14 2jpeA3 PHE 84 HD2 0.18 -0.09 -0.49 -0.04 7.28 6.83 2jpeA3 PHE 84 HE2 -0.20 0.01 -0.12 -0.04 7.38 7.03 2jpeA3 PHE 84 HZ -0.36 0.05 -0.04 -0.04 7.32 6.92 2jpeA3 LEU 85 H 0.20 0.45 0.12 -0.55 8.37 8.60 2jpeA3 LEU 85 HA 0.20 0.20 0.98 -0.75 4.35 4.98 2jpeA3 LEU 85 HB2 0.10 -0.00 -0.16 -0.04 1.64 1.54 2jpeA3 LEU 85 HB3 0.03 0.11 0.08 -0.04 1.64 1.83 2jpeA3 LEU 85 HG -0.14 -0.02 -0.22 -0.04 1.64 1.22 2jpeA3 LEU 85 HD13 0.06 0.00 -0.37 -0.04 0.93 0.58 2jpeA3 LEU 85 HD23 -0.04 -0.01 -0.14 -0.04 0.89 0.66 2jpeA3 ILE 86 H 0.22 0.73 0.19 -0.55 8.25 8.84 2jpeA3 ILE 86 HA 0.17 0.16 0.63 -0.75 4.18 4.38 2jpeA3 ILE 86 HB 0.28 -0.04 0.08 -0.04 1.89 2.16 2jpeA3 ILE 86 HG12 0.40 -0.19 -0.22 -0.04 1.49 1.44 2jpeA3 ILE 86 HG13 0.32 0.19 -0.07 -0.04 1.21 1.61 2jpeA3 ILE 86 HG23 0.23 -0.01 -0.19 -0.04 0.93 0.92 2jpeA3 ILE 86 HD13 0.44 0.02 -0.07 -0.04 0.88 1.23 2jpeA3 ASP 87 H 0.04 0.39 0.05 -0.55 8.40 8.34 2jpeA3 ASP 87 HA -0.00 -0.00 0.39 -0.75 4.63 4.26 2jpeA3 ASP 87 HB2 -0.05 0.00 0.02 -0.04 2.71 2.64 2jpeA3 ASP 87 HB3 -0.02 0.30 0.11 -0.04 2.70 3.05 2jpeA3 LEU 88 H 0.08 0.23 0.40 -0.55 8.37 8.53 2jpeA3 LEU 88 HA -0.08 0.02 0.27 -0.75 4.35 3.81 2jpeA3 LEU 88 HB2 0.10 0.20 -0.03 -0.04 1.64 1.87 2jpeA3 LEU 88 HB3 0.06 0.02 0.02 -0.04 1.64 1.70 2jpeA3 LEU 88 HG 0.18 -0.12 0.03 -0.04 1.64 1.69 2jpeA3 LEU 88 HD13 0.27 -0.00 -0.06 -0.04 0.93 1.09 2jpeA3 LEU 88 HD23 0.21 -0.03 -0.16 -0.04 0.89 0.87 2jpeA3 ASN 89 H -0.24 0.40 0.27 -0.55 8.53 8.41 2jpeA3 ASN 89 HA -0.13 0.01 0.36 -0.75 4.76 4.26 2jpeA3 ASN 89 HB2 -0.07 -0.02 0.18 -0.04 2.88 2.92 2jpeA3 ASN 89 HB3 -0.14 0.03 0.12 -0.04 2.79 2.77 2jpeA3 ASN 89 HD21 -0.02 -0.04 -0.17 -0.04 7.03 6.76 2jpeA3 ASN 89 HD22 -0.04 -0.05 -0.06 -0.04 7.74 7.55 2jpeA3 SER 90 H -0.12 -0.06 -0.57 -0.55 8.46 7.15 2jpeA3 SER 90 HA -0.31 0.14 0.36 -0.75 4.49 3.92 2jpeA3 SER 90 HB2 -0.60 0.17 -0.04 -0.04 3.95 3.44 2jpeA3 SER 90 HB3 -0.17 -0.05 -0.13 -0.04 3.93 3.55 2jpeA3 THR 91 H -0.24 0.03 0.14 -0.55 8.28 7.66 2jpeA3 THR 91 HA -0.18 0.13 0.35 -0.75 4.39 3.94 2jpeA3 THR 91 HB -0.18 0.09 0.12 -0.04 4.32 4.30 2jpeA3 THR 91 HG23 -0.03 -0.12 -0.06 -0.04 1.22 0.97 2jpeA3 HIS 92 H -0.03 -0.23 -0.40 -0.55 8.41 7.20 2jpeA3 HIS 92 HA 0.01 0.27 0.94 -0.75 4.63 5.10 2jpeA3 HIS 92 HB2 0.05 -0.06 0.11 -0.04 3.26 3.32 2jpeA3 HIS 92 HB3 0.03 0.09 0.02 -0.04 3.20 3.29 2jpeA3 HIS 92 HD2 0.14 -0.22 -0.04 -0.04 6.97 6.80 2jpeA3 HIS 92 HE1 0.06 0.03 -0.07 -0.04 7.75 7.73 2jpeA3 GLY 93 H 0.22 -0.04 0.13 -0.55 8.43 8.19 2jpeA3 GLY 93 HA2 0.04 0.06 0.30 -0.51 4.01 3.89 2jpeA3 GLY 93 HA3 0.14 0.22 0.45 -0.51 4.01 4.31 2jpeA3 THR 94 H 0.03 0.33 0.19 -0.55 8.28 8.28 2jpeA3 THR 94 HA -0.01 0.13 1.00 -0.75 4.39 4.75 2jpeA3 THR 94 HB -0.15 0.06 -0.00 -0.04 4.32 4.19 2jpeA3 THR 94 HG23 -0.66 0.00 -0.11 -0.04 1.22 0.41 2jpeA3 PHE 95 H 0.08 0.28 0.19 -0.55 8.34 8.33 2jpeA3 PHE 95 HA -0.08 0.18 1.04 -0.75 4.62 5.01 2jpeA3 PHE 95 HB2 -0.06 0.30 0.10 -0.04 3.15 3.45 2jpeA3 PHE 95 HB3 -0.05 -0.15 -0.06 -0.04 3.06 2.76 2jpeA3 PHE 95 HD2 -0.04 -0.16 -0.66 -0.04 7.28 6.38 2jpeA3 PHE 95 HE2 -0.01 0.00 -0.23 -0.04 7.38 7.11 2jpeA3 PHE 95 HZ -0.01 -0.01 -0.12 -0.04 7.32 7.15 2jpeA3 LEU 96 H -0.04 0.49 0.17 -0.55 8.37 8.44 2jpeA3 LEU 96 HA 0.00 0.11 1.06 -0.75 4.35 4.77 2jpeA3 LEU 96 HB2 -0.08 0.02 -0.05 -0.04 1.64 1.50 2jpeA3 LEU 96 HB3 -0.12 -0.06 0.16 -0.04 1.64 1.57 2jpeA3 LEU 96 HG -0.07 -0.03 0.21 -0.04 1.64 1.71 2jpeA3 LEU 96 HD13 -0.02 0.03 -0.05 -0.04 0.93 0.84 2jpeA3 LEU 96 HD23 -0.11 0.02 0.05 -0.04 0.89 0.81 2jpeA3 GLY 97 H 0.07 0.02 -0.29 -0.55 8.43 7.69 2jpeA3 GLY 97 HA2 0.05 0.04 0.11 -0.51 4.01 3.70 2jpeA3 GLY 97 HA3 0.06 0.18 0.68 -0.51 4.01 4.42 2jpeA3 HIS 98 H -0.03 0.30 -0.19 -0.55 8.41 7.93 2jpeA3 HIS 98 HA 0.13 0.20 0.67 -0.75 4.63 4.88 2jpeA3 HIS 98 HB2 0.05 0.01 0.12 -0.04 3.26 3.40 2jpeA3 HIS 98 HB3 0.03 0.02 -0.20 -0.04 3.20 3.00 2jpeA3 HIS 98 HD2 0.01 0.03 -0.03 -0.04 6.97 6.94 2jpeA3 HIS 98 HE1 0.00 -0.02 -0.02 -0.04 7.75 7.66 2jpeA3 ILE 99 H -0.04 -0.02 -0.12 -0.55 8.25 7.52 2jpeA3 ILE 99 HA -0.21 0.25 0.97 -0.75 4.18 4.44 2jpeA3 ILE 99 HB -0.24 -0.05 0.06 -0.04 1.89 1.62 2jpeA3 ILE 99 HG12 -0.59 0.10 -0.14 -0.04 1.49 0.81 2jpeA3 ILE 99 HG13 -0.75 -0.14 -0.24 -0.04 1.21 0.04 2jpeA3 ILE 99 HG23 -0.21 0.05 0.04 -0.04 0.93 0.77 2jpeA3 ILE 99 HD13 -0.22 0.01 0.01 -0.04 0.88 0.64 2jpeA3 ARG 100 H -0.43 0.19 0.18 -0.55 8.46 7.84 2jpeA3 ARG 100 HA -2.06 0.22 1.02 -0.75 4.34 2.76 2jpeA3 ARG 100 HB2 -0.73 0.08 0.04 -0.04 1.90 1.24 2jpeA3 ARG 100 HB3 -0.83 -0.01 -0.01 -0.04 1.80 0.91 2jpeA3 ARG 100 HG2 -0.16 0.00 -0.00 -0.04 1.67 1.47 2jpeA3 ARG 100 HG3 -0.27 -0.07 0.12 -0.04 1.67 1.41 2jpeA3 ARG 100 HD2 -0.10 -0.05 -0.16 -0.04 3.22 2.87 2jpeA3 ARG 100 HD3 -0.20 -0.02 -0.83 -0.04 3.22 2.13 2jpeA3 LEU 101 H -0.40 0.69 0.40 -0.55 8.37 8.51 2jpeA3 LEU 101 HA -0.15 0.15 0.99 -0.75 4.35 4.59 2jpeA3 LEU 101 HB2 -0.09 -0.08 0.02 -0.04 1.64 1.46 2jpeA3 LEU 101 HB3 -0.06 0.07 0.09 -0.04 1.64 1.70 2jpeA3 LEU 101 HG -0.19 0.16 -0.33 -0.04 1.64 1.24 2jpeA3 LEU 101 HD13 -0.08 0.00 -0.19 -0.04 0.93 0.62 2jpeA3 LEU 101 HD23 -0.17 -0.02 -0.44 -0.04 0.89 0.21 2jpeA3 GLU 102 H -0.04 0.16 0.22 -0.55 8.60 8.39 2jpeA3 GLU 102 HA -0.02 0.20 0.62 -0.75 4.29 4.33 2jpeA3 GLU 102 HB2 0.03 -0.21 0.17 -0.04 2.09 2.03 2jpeA3 GLU 102 HB3 0.02 0.08 0.11 -0.04 1.99 2.16 2jpeA3 GLU 102 HG2 -0.04 0.04 -0.01 -0.04 2.34 2.29 2jpeA3 GLU 102 HG3 -0.02 0.02 0.12 -0.04 2.34 2.43 2jpeA3 PRO 103 HA -0.05 0.27 0.69 -0.51 4.44 4.83 2jpeA3 PRO 103 HB2 -0.08 -0.00 0.35 -0.04 2.28 2.50 2jpeA3 PRO 103 HB3 -0.05 0.03 0.17 -0.04 2.02 2.13 2jpeA3 PRO 103 HG2 0.03 0.02 0.14 -0.04 2.03 2.18 2jpeA3 PRO 103 HG3 0.00 0.12 0.14 -0.04 2.03 2.25 2jpeA3 PRO 103 HD2 0.03 0.06 0.18 -0.04 3.68 3.90 2jpeA3 PRO 103 HD3 0.00 0.19 0.30 -0.04 3.65 4.09 2jpeA3 HIS 104 H 0.05 0.62 -0.19 -0.55 8.41 8.36 2jpeA3 HIS 104 HA 0.06 0.01 0.24 -0.75 4.63 4.18 2jpeA3 HIS 104 HB2 0.02 -0.06 -0.45 -0.04 3.26 2.73 2jpeA3 HIS 104 HB3 0.03 -0.04 -0.08 -0.04 3.20 3.06 2jpeA3 HIS 104 HD2 0.03 -0.06 0.04 -0.04 6.97 6.94 2jpeA3 HIS 104 HE1 0.01 -0.03 0.03 -0.04 7.75 7.72 2jpeA3 LYS 105 H 0.11 0.04 -0.06 -0.55 8.42 7.95 2jpeA3 LYS 105 HA 0.09 0.15 0.62 -0.75 4.32 4.43 2jpeA3 LYS 105 HB2 0.03 -0.10 0.18 -0.04 1.87 1.94 2jpeA3 LYS 105 HB3 0.03 0.09 0.11 -0.04 1.79 1.97 2jpeA3 LYS 105 HG2 0.06 -0.00 -0.06 -0.04 1.46 1.42 2jpeA3 LYS 105 HG3 0.05 -0.05 0.04 -0.04 1.46 1.46 2jpeA3 LYS 105 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 2jpeA3 LYS 105 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 2jpeA3 LYS 105 HE2 -0.00 -0.04 0.06 -0.04 2.99 2.96 2jpeA3 LYS 105 HE3 -0.01 0.04 0.04 -0.04 2.99 3.02 2jpeA3 PRO 106 HA 0.21 0.14 0.40 -0.51 4.44 4.68 2jpeA3 PRO 106 HB2 0.28 -0.04 -0.14 -0.04 2.28 2.35 2jpeA3 PRO 106 HB3 0.41 0.02 -0.07 -0.04 2.02 2.34 2jpeA3 PRO 106 HG2 -0.16 -0.01 0.02 -0.04 2.03 1.85 2jpeA3 PRO 106 HG3 0.36 0.05 0.05 -0.04 2.03 2.46 2jpeA3 PRO 106 HD2 0.04 0.06 0.23 -0.04 3.68 3.97 2jpeA3 PRO 106 HD3 0.14 0.30 0.34 -0.04 3.65 4.38 2jpeA3 GLN 107 H 0.29 0.08 0.05 -0.55 8.47 8.34 2jpeA3 GLN 107 HA 0.09 0.13 0.90 -0.75 4.36 4.73 2jpeA3 GLN 107 HB2 -0.03 0.05 -0.02 -0.04 2.15 2.11 2jpeA3 GLN 107 HB3 -0.01 0.01 0.11 -0.04 2.02 2.09 2jpeA3 GLN 107 HG2 -0.11 -0.08 -0.07 -0.04 2.40 2.11 2jpeA3 GLN 107 HG3 -0.11 0.19 -0.12 -0.04 2.39 2.31 2jpeA3 GLN 107 HE21 -0.09 -0.04 0.04 -0.04 6.97 6.84 2jpeA3 GLN 107 HE22 -0.07 0.02 0.08 -0.04 7.69 7.68 2jpeA3 GLN 108 H -0.49 0.10 0.09 -0.55 8.47 7.62 2jpeA3 GLN 108 HA -2.39 0.19 0.54 -0.75 4.36 1.95 2jpeA3 GLN 108 HB2 -1.06 -0.02 0.10 -0.04 2.15 1.13 2jpeA3 GLN 108 HB3 -0.69 -0.04 0.12 -0.04 2.02 1.37 2jpeA3 GLN 108 HG2 -0.30 -0.02 -0.28 -0.04 2.40 1.76 2jpeA3 GLN 108 HG3 -0.33 -0.01 -0.32 -0.04 2.39 1.69 2jpeA3 GLN 108 HE21 -0.12 0.02 -0.03 -0.04 6.97 6.80 2jpeA3 GLN 108 HE22 -0.18 -0.03 -0.01 -0.04 7.69 7.43 2jpeA3 ILE 109 H -0.37 0.35 0.25 -0.55 8.25 7.92 2jpeA3 ILE 109 HA -0.12 0.21 0.81 -0.75 4.18 4.32 2jpeA3 ILE 109 HB -0.00 -0.16 -0.07 -0.04 1.89 1.62 2jpeA3 ILE 109 HG12 -0.11 -0.05 -0.72 -0.04 1.49 0.57 2jpeA3 ILE 109 HG13 0.05 -0.14 -0.36 -0.04 1.21 0.73 2jpeA3 ILE 109 HG23 0.02 0.01 -0.11 -0.04 0.93 0.82 2jpeA3 ILE 109 HD13 -0.04 0.05 0.01 -0.04 0.88 0.85 2jpeA3 PRO 110 HA -0.05 0.07 0.55 -0.51 4.44 4.50 2jpeA3 PRO 110 HB2 -0.02 0.18 0.01 -0.04 2.28 2.41 2jpeA3 PRO 110 HB3 -0.05 0.00 0.08 -0.04 2.02 2.01 2jpeA3 PRO 110 HG2 -0.03 0.06 0.03 -0.04 2.03 2.04 2jpeA3 PRO 110 HG3 -0.06 0.03 0.03 -0.04 2.03 1.99 2jpeA3 PRO 110 HD2 -0.05 0.07 0.17 -0.04 3.68 3.82 2jpeA3 PRO 110 HD3 -0.12 0.17 0.00 -0.04 3.65 3.66 2jpeA3 ILE 111 H -0.00 0.08 0.15 -0.55 8.25 7.93 2jpeA3 ILE 111 HA 0.01 0.22 0.45 -0.75 4.18 4.11 2jpeA3 ILE 111 HB 0.02 -0.02 0.06 -0.04 1.89 1.91 2jpeA3 ILE 111 HG12 0.02 -0.06 0.11 -0.04 1.49 1.51 2jpeA3 ILE 111 HG13 0.04 0.04 0.01 -0.04 1.21 1.26 2jpeA3 ILE 111 HG23 0.03 0.01 -0.09 -0.04 0.93 0.84 2jpeA3 ILE 111 HD13 0.05 0.03 -0.12 -0.04 0.88 0.80 2jpeA3 ASP 112 H 0.00 0.41 0.37 -0.55 8.40 8.64 2jpeA3 ASP 112 HA 0.01 -0.03 0.20 -0.75 4.63 4.05 2jpeA3 ASP 112 HB2 0.01 0.17 -0.03 -0.04 2.71 2.82 2jpeA3 ASP 112 HB3 0.02 -0.03 0.15 -0.04 2.70 2.80 2jpeA3 SER 113 H 0.01 0.23 -0.67 -0.55 8.46 7.49 2jpeA3 SER 113 HA 0.01 0.08 0.30 -0.75 4.49 4.13 2jpeA3 SER 113 HB2 -0.01 -0.04 -0.03 -0.04 3.95 3.82 2jpeA3 SER 113 HB3 0.01 0.01 0.02 -0.04 3.93 3.92 2jpeA3 THR 114 H 0.02 0.21 0.04 -0.55 8.28 8.01 2jpeA3 THR 114 HA 0.05 0.21 0.44 -0.75 4.39 4.34 2jpeA3 THR 114 HB 0.04 -0.06 -0.04 -0.04 4.32 4.21 2jpeA3 THR 114 HG23 0.03 0.02 -0.11 -0.04 1.22 1.12 2jpeA3 VAL 115 H 0.06 0.30 -0.03 -0.55 8.24 8.02 2jpeA3 VAL 115 HA 0.03 -0.06 0.92 -0.75 4.13 4.27 2jpeA3 VAL 115 HB 0.03 0.23 0.29 -0.04 2.12 2.63 2jpeA3 VAL 115 HG13 0.11 0.02 -0.18 -0.04 0.97 0.88 2jpeA3 VAL 115 HG23 0.10 -0.10 -0.16 -0.04 0.95 0.76 2jpeA3 SER 116 H 0.03 0.45 0.09 -0.55 8.46 8.48 2jpeA3 SER 116 HA -0.14 0.13 0.37 -0.75 4.49 4.09 2jpeA3 SER 116 HB2 -0.09 0.36 0.13 -0.04 3.95 4.30 2jpeA3 SER 116 HB3 -0.03 0.03 -0.31 -0.04 3.93 3.58 2jpeA3 PHE 117 H 0.05 -0.05 0.08 -0.55 8.34 7.87 2jpeA3 PHE 117 HA -0.03 0.11 0.65 -0.75 4.62 4.60 2jpeA3 PHE 117 HB2 -0.38 -0.24 0.11 -0.04 3.15 2.59 2jpeA3 PHE 117 HB3 -0.36 -0.18 0.17 -0.04 3.06 2.65 2jpeA3 PHE 117 HD2 -1.21 -0.08 -0.04 -0.04 7.28 5.92 2jpeA3 PHE 117 HE2 -0.11 0.05 -0.14 -0.04 7.38 7.14 2jpeA3 PHE 117 HZ -0.41 0.03 -0.18 -0.04 7.32 6.72 2jpeA3 GLY 118 H 0.39 -0.06 0.22 -0.55 8.43 8.43 2jpeA3 GLY 118 HA2 -0.09 0.28 0.61 -0.51 4.01 4.30 2jpeA3 GLY 118 HA3 0.09 -0.16 0.38 -0.51 4.01 3.82 2jpeA3 ALA 119 H 0.32 -0.09 0.04 -0.55 8.40 8.12 2jpeA3 ALA 119 HA -0.15 0.19 0.39 -0.75 4.34 4.02 2jpeA3 ALA 119 HB3 0.20 -0.04 0.10 -0.04 1.41 1.63 2jpeA3 SER 120 H -0.40 -0.04 0.04 -0.55 8.46 7.51 2jpeA3 SER 120 HA -1.07 0.16 0.39 -0.75 4.49 3.22 2jpeA3 SER 120 HB2 -0.34 -0.21 0.09 -0.04 3.95 3.45 2jpeA3 SER 120 HB3 -0.22 0.13 0.03 -0.04 3.93 3.83 2jpeA3 THR 121 H -0.23 -0.24 -0.30 -0.55 8.28 6.97 2jpeA3 THR 121 HA -0.12 -0.09 0.19 -0.75 4.39 3.62 2jpeA3 THR 121 HB -0.14 0.08 0.05 -0.04 4.32 4.27 2jpeA3 THR 121 HG23 -0.18 -0.11 -0.85 -0.04 1.22 0.05 2jpeA3 ARG 122 H -0.36 -0.23 -0.20 -0.55 8.46 7.12 2jpeA3 ARG 122 HA -0.11 0.24 0.29 -0.75 4.34 4.01 2jpeA3 ARG 122 HB2 -0.56 -0.14 0.03 -0.04 1.90 1.19 2jpeA3 ARG 122 HB3 0.03 -0.14 0.16 -0.04 1.80 1.81 2jpeA3 ARG 122 HG2 -0.20 -0.18 -0.02 -0.04 1.67 1.24 2jpeA3 ARG 122 HG3 0.11 0.02 0.00 -0.04 1.67 1.75 2jpeA3 ARG 122 HD2 0.00 -0.03 -0.08 -0.04 3.22 3.07 2jpeA3 ARG 122 HD3 -0.07 0.17 -0.11 -0.04 3.22 3.17 2jpeA3 ALA 123 H 0.01 0.18 0.25 -0.55 8.40 8.29 2jpeA3 ALA 123 HA -0.04 0.67 1.00 -0.75 4.34 5.22 2jpeA3 ALA 123 HB3 0.01 0.04 0.02 -0.04 1.41 1.43 2jpeA3 TYR 124 H -0.07 0.11 -0.29 -0.55 8.29 7.49 2jpeA3 TYR 124 HA -0.02 0.16 0.47 -0.75 4.56 4.42 2jpeA3 TYR 124 HB2 0.01 -0.06 0.05 -0.04 3.06 3.02 2jpeA3 TYR 124 HB3 -0.01 0.03 -0.02 -0.04 2.98 2.93 2jpeA3 TYR 124 HD2 -0.11 -0.05 -0.01 -0.04 7.15 6.93 2jpeA3 TYR 124 HE2 -1.04 -0.00 -0.06 -0.04 6.85 5.71 2jpeA3 THR 125 H 0.09 0.05 -0.09 -0.55 8.28 7.78 2jpeA3 THR 125 HA 0.05 0.39 0.68 -0.75 4.39 4.75 2jpeA3 THR 125 HB 0.04 -0.15 0.05 -0.04 4.32 4.21 2jpeA3 THR 125 HG23 0.02 -0.01 -0.19 -0.04 1.22 0.99 2jpeA3 LEU 126 H 0.05 0.24 -0.18 -0.55 8.37 7.93 2jpeA3 LEU 126 HA -0.01 -0.07 0.43 -0.75 4.35 3.95 2jpeA3 LEU 126 HB2 0.07 -0.09 -0.04 -0.04 1.64 1.54 2jpeA3 LEU 126 HB3 0.03 0.09 0.04 -0.04 1.64 1.76 2jpeA3 LEU 126 HG 0.08 -0.09 -0.12 -0.04 1.64 1.48 2jpeA3 LEU 126 HD13 0.03 0.08 -0.27 -0.04 0.93 0.74 2jpeA3 LEU 126 HD23 0.04 0.01 -0.06 -0.04 0.89 0.83 2jpeA3 ARG 127 H -0.20 0.26 0.34 -0.55 8.46 8.31 2jpeA3 ARG 127 HA -0.05 -0.01 0.84 -0.75 4.34 4.37 2jpeA3 ARG 127 HB2 -0.31 0.09 0.08 -0.04 1.90 1.72 2jpeA3 ARG 127 HB3 -0.50 -0.02 0.01 -0.04 1.80 1.24 2jpeA3 ARG 127 HG2 0.08 0.02 -0.00 -0.04 1.67 1.72 2jpeA3 ARG 127 HG3 0.03 -0.05 0.11 -0.04 1.67 1.71 2jpeA3 ARG 127 HD2 0.02 0.01 -0.01 -0.04 3.22 3.20 2jpeA3 ARG 127 HD3 -0.02 -0.02 -0.19 -0.04 3.22 2.94 2jpeA3 GLU 128 H 0.05 0.19 0.05 -0.55 8.60 8.35 2jpeA3 GLU 128 HA 0.11 -0.02 0.74 -0.75 4.29 4.38 2jpeA3 GLU 128 HB2 0.07 0.06 -0.01 -0.04 2.09 2.17 2jpeA3 GLU 128 HB3 0.06 -0.10 -0.00 -0.04 1.99 1.90 2jpeA3 GLU 128 HG2 0.07 -0.02 -0.29 -0.04 2.34 2.06 2jpeA3 GLU 128 HG3 0.10 0.28 -0.06 -0.04 2.34 2.61 2jpeA3 LYS 129 H 0.28 -0.00 -0.11 -0.55 8.42 8.03 2jpeA3 LYS 129 HA 0.10 -0.02 0.32 -0.75 4.32 3.97 2jpeA3 LYS 129 HB2 0.06 -0.07 0.13 -0.04 1.87 1.96 2jpeA3 LYS 129 HB3 0.01 0.07 0.03 -0.04 1.79 1.87 2jpeA3 LYS 129 HG2 -0.19 0.00 -0.08 -0.04 1.46 1.15 2jpeA3 LYS 129 HG3 0.17 -0.11 -0.37 -0.04 1.46 1.12 2jpeA3 LYS 129 HD2 0.00 -0.08 -0.11 -0.04 1.69 1.46 2jpeA3 LYS 129 HD3 -0.04 0.06 -0.05 -0.04 1.68 1.61 2jpeA3 LYS 129 HE2 -0.31 -0.02 -0.11 -0.04 2.99 2.51 2jpeA3 LYS 129 HE3 -0.08 -0.03 -0.05 -0.04 2.99 2.80 2jpeA3 PRO 130 HA 0.05 0.09 0.53 -0.51 4.44 4.59 2jpeA3 PRO 130 HB2 0.03 -0.10 0.22 -0.04 2.28 2.39 2jpeA3 PRO 130 HB3 0.04 0.00 0.19 -0.04 2.02 2.22 2jpeA3 PRO 130 HG2 0.04 0.03 0.06 -0.04 2.03 2.12 2jpeA3 PRO 130 HG3 0.06 -0.03 0.10 -0.04 2.03 2.11 2jpeA3 PRO 130 HD2 0.06 0.03 0.12 -0.04 3.68 3.85 2jpeA3 PRO 130 HD3 0.12 0.03 -0.02 -0.04 3.65 3.74 2jpeA3 GLN 131 H 0.03 0.04 0.15 -0.55 8.47 8.14 2jpeA3 GLN 131 HA 0.02 0.01 0.35 -0.75 4.36 3.99 2jpeA3 GLN 131 HB2 0.02 0.00 0.15 -0.04 2.15 2.28 2jpeA3 GLN 131 HB3 0.02 0.01 0.08 -0.04 2.02 2.08 2jpeA3 GLN 131 HG2 0.01 -0.01 -0.09 -0.04 2.40 2.26 2jpeA3 GLN 131 HG3 0.01 -0.01 0.07 -0.04 2.39 2.42 2jpeA3 GLN 131 HE21 0.01 0.00 0.03 -0.04 6.97 6.97 2jpeA3 GLN 131 HE22 0.01 -0.00 0.01 -0.04 7.69 7.66 2jpeA3 THR 132 H 0.01 0.04 0.09 -0.55 8.28 7.88 2jpeA3 THR 132 HA 0.00 0.23 0.67 -0.75 4.39 4.54 2jpeA3 THR 132 HB 0.00 0.20 -0.15 -0.04 4.32 4.33 2jpeA3 THR 132 HG23 0.00 -0.00 0.05 -0.04 1.22 1.23