============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 3 1.000 77.448 20.791 25.802 -99.200 -91.000 PHE 66 1.000 80.168 29.436 20.213 -99.200 -91.000 PHE 71 1.000 82.923 31.078 26.239 -99.200 -91.000 PHE 72 1.000 80.329 37.287 21.330 -99.200 -91.000 TYR 83 0.840 84.305 40.880 22.448 -99.200 -91.000 TRP 94 1.040 86.339 24.518 35.138 -99.200 -91.000 TRP6 94 1.020 84.124 23.896 34.587 -99.200 -91.000 PHE 101 1.000 85.133 27.699 31.489 -99.200 -91.000 TYR 102 0.840 87.031 20.613 27.585 -99.200 -91.000 TRP 109 1.040 83.366 21.874 40.120 -99.200 -91.000 TRP6 109 1.020 82.386 23.806 39.171 -99.200 -91.000 TYR 116 0.840 84.697 37.327 37.554 -99.200 -91.000 TYR 129 0.840 74.587 44.767 25.755 -99.200 -91.000 TYR 137 0.840 77.805 13.546 28.744 -99.200 -91.000 TRP 138 1.040 85.479 17.642 25.829 -99.200 -91.000 TRP6 138 1.020 84.973 19.025 23.986 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jklD1 GLY 0 HA2 0.00 -0.08 0.16 -0.51 4.01 3.58 2jklD1 GLY 0 HA3 -0.27 -0.06 0.12 -0.51 4.01 3.30 2jklD1 SER 1 H -1.51 0.46 0.16 -0.55 8.46 7.02 2jklD1 SER 1 HA -0.51 0.07 0.57 -0.75 4.49 3.86 2jklD1 SER 1 HB2 -0.17 -0.03 0.10 -0.04 3.95 3.81 2jklD1 SER 1 HB3 -0.27 0.04 -0.34 -0.04 3.93 3.32 2jklD1 PHE 2 H 0.08 0.15 0.12 -0.55 8.34 8.15 2jklD1 PHE 2 HA -0.02 0.26 0.79 -0.75 4.62 4.89 2jklD1 PHE 2 HB2 0.30 -0.01 -0.10 -0.04 3.15 3.30 2jklD1 PHE 2 HB3 0.08 -0.01 0.04 -0.04 3.06 3.13 2jklD1 PHE 2 HD2 0.13 -0.01 -0.33 -0.04 7.28 7.02 2jklD1 PHE 2 HE2 0.08 -0.01 -0.42 -0.04 7.38 7.00 2jklD1 PHE 2 HZ 0.06 0.12 -0.61 -0.04 7.32 6.85 2jklD1 THR 3 H -0.85 0.69 0.27 -0.55 8.28 7.85 2jklD1 THR 3 HA -0.44 0.20 0.89 -0.75 4.39 4.28 2jklD1 THR 3 HB -1.59 -0.05 0.14 -0.04 4.32 2.77 2jklD1 THR 3 HG23 -0.40 0.01 -0.16 -0.04 1.22 0.63 2jklD1 PRO 4 HA -0.27 0.10 0.41 -0.51 4.44 4.17 2jklD1 PRO 4 HB2 -0.03 -0.01 0.10 -0.04 2.28 2.30 2jklD1 PRO 4 HB3 0.10 0.03 0.03 -0.04 2.02 2.14 2jklD1 PRO 4 HG2 0.03 0.01 0.06 -0.04 2.03 2.09 2jklD1 PRO 4 HG3 0.22 0.04 -0.02 -0.04 2.03 2.23 2jklD1 PRO 4 HD2 -0.17 0.07 0.21 -0.04 3.68 3.75 2jklD1 PRO 4 HD3 -0.18 0.33 0.09 -0.04 3.65 3.85 2jklD1 SER 5 H -0.06 0.53 0.37 -0.55 8.46 8.75 2jklD1 SER 5 HA -0.00 0.03 0.56 -0.75 4.49 4.33 2jklD1 SER 5 HB2 -0.06 0.11 -0.24 -0.04 3.95 3.71 2jklD1 SER 5 HB3 0.07 -0.07 0.12 -0.04 3.93 4.00 2jklD1 GLY 6 H 0.05 0.28 0.18 -0.55 8.43 8.40 2jklD1 GLY 6 HA2 0.07 -0.00 0.34 -0.51 4.01 3.91 2jklD1 GLY 6 HA3 0.10 0.08 0.58 -0.51 4.01 4.26 2jklD1 THR 7 H 0.08 0.11 0.21 -0.55 8.28 8.13 2jklD1 THR 7 HA 0.05 0.21 0.86 -0.75 4.39 4.76 2jklD1 THR 7 HB 0.04 -0.01 0.20 -0.04 4.32 4.50 2jklD1 THR 7 HG23 0.04 0.00 -0.01 -0.04 1.22 1.21 2jklD1 THR 8 H 0.04 0.17 0.21 -0.55 8.28 8.16 2jklD1 THR 8 HA 0.06 0.31 1.16 -0.75 4.39 5.17 2jklD1 THR 8 HB 0.04 -0.04 0.09 -0.04 4.32 4.36 2jklD1 THR 8 HG23 0.03 0.01 -0.26 -0.04 1.22 0.96 2jklD1 GLY 9 H 0.03 0.68 0.38 -0.55 8.43 8.98 2jklD1 GLY 9 HA2 0.01 0.12 0.90 -0.51 4.01 4.53 2jklD1 GLY 9 HA3 0.01 0.04 0.35 -0.51 4.01 3.89 2jklD1 THR 10 H -0.00 0.21 0.17 -0.55 8.28 8.12 2jklD1 THR 10 HA -0.01 0.26 1.14 -0.75 4.39 5.03 2jklD1 THR 10 HB 0.00 -0.02 0.10 -0.04 4.32 4.37 2jklD1 THR 10 HG23 0.00 -0.00 -0.20 -0.04 1.22 0.98 2jklD1 THR 11 H -0.02 0.81 0.32 -0.55 8.28 8.84 2jklD1 THR 11 HA -0.03 0.14 0.84 -0.75 4.39 4.59 2jklD1 THR 11 HB -0.04 -0.04 0.14 -0.04 4.32 4.34 2jklD1 THR 11 HG23 -0.05 0.01 -0.22 -0.04 1.22 0.92 2jklD1 LYS 12 H -0.01 0.22 0.20 -0.55 8.42 8.27 2jklD1 LYS 12 HA 0.03 0.33 1.13 -0.75 4.32 5.05 2jklD1 LYS 12 HB2 0.01 -0.04 0.10 -0.04 1.87 1.89 2jklD1 LYS 12 HB3 0.02 0.00 0.02 -0.04 1.79 1.79 2jklD1 LYS 12 HG2 0.01 0.03 -0.14 -0.04 1.46 1.31 2jklD1 LYS 12 HG3 0.00 -0.03 -0.36 -0.04 1.46 1.04 2jklD1 LYS 12 HD2 0.00 0.01 -0.03 -0.04 1.69 1.63 2jklD1 LYS 12 HD3 0.01 -0.00 -0.04 -0.04 1.68 1.60 2jklD1 LYS 12 HE2 0.00 -0.00 -0.08 -0.04 2.99 2.87 2jklD1 LYS 12 HE3 0.00 -0.02 -0.09 -0.04 2.99 2.85 2jklD1 LEU 13 H 0.07 0.64 0.30 -0.55 8.37 8.84 2jklD1 LEU 13 HA 0.02 0.24 0.74 -0.75 4.35 4.60 2jklD1 LEU 13 HB2 -0.00 0.08 -0.21 -0.04 1.64 1.46 2jklD1 LEU 13 HB3 0.04 -0.06 -0.09 -0.04 1.64 1.49 2jklD1 LEU 13 HG 0.01 -0.03 -0.59 -0.04 1.64 1.00 2jklD1 LEU 13 HD13 -0.01 0.01 -0.20 -0.04 0.93 0.69 2jklD1 LEU 13 HD23 -0.08 -0.01 -0.20 -0.04 0.89 0.56 2jklD1 THR 14 H 0.03 0.63 0.33 -0.55 8.28 8.72 2jklD1 THR 14 HA 0.11 0.19 1.11 -0.75 4.39 5.04 2jklD1 THR 14 HB 0.03 0.01 0.18 -0.04 4.32 4.50 2jklD1 THR 14 HG23 0.03 -0.01 -0.17 -0.04 1.22 1.03 2jklD1 VAL 15 H 0.18 0.65 0.37 -0.55 8.24 8.89 2jklD1 VAL 15 HA 0.01 0.30 0.85 -0.75 4.13 4.54 2jklD1 VAL 15 HB 0.17 -0.01 0.10 -0.04 2.12 2.33 2jklD1 VAL 15 HG13 -0.02 -0.01 -0.28 -0.04 0.97 0.63 2jklD1 VAL 15 HG23 -0.19 0.00 -0.19 -0.04 0.95 0.53 2jklD1 THR 16 H 0.01 0.55 0.34 -0.55 8.28 8.64 2jklD1 THR 16 HA 0.03 0.13 0.93 -0.75 4.39 4.73 2jklD1 THR 16 HB 0.01 -0.06 0.10 -0.04 4.32 4.33 2jklD1 THR 16 HG23 0.02 0.02 -0.32 -0.04 1.22 0.90 2jklD1 GLU 17 H 0.01 0.16 0.13 -0.55 8.60 8.35 2jklD1 GLU 17 HA 0.01 0.11 0.65 -0.75 4.29 4.30 2jklD1 GLU 17 HB2 0.01 0.12 0.07 -0.04 2.09 2.25 2jklD1 GLU 17 HB3 0.01 -0.11 0.20 -0.04 1.99 2.05 2jklD1 GLU 17 HG2 0.01 0.06 0.01 -0.04 2.34 2.39 2jklD1 GLU 17 HG3 0.01 0.02 0.09 -0.04 2.34 2.42 2jklD1 LYS 18 H 0.00 0.13 0.14 -0.55 8.42 8.15 2jklD1 LYS 18 HA 0.00 0.05 0.38 -0.75 4.32 4.00 2jklD1 LYS 18 HB2 0.00 -0.00 0.16 -0.04 1.87 1.98 2jklD1 LYS 18 HB3 0.00 -0.01 0.08 -0.04 1.79 1.82 2jklD1 LYS 18 HG2 0.00 0.03 -0.02 -0.04 1.46 1.42 2jklD1 LYS 18 HG3 0.00 -0.00 0.05 -0.04 1.46 1.46 2jklD1 LYS 18 HD2 0.00 0.02 0.01 -0.04 1.69 1.67 2jklD1 LYS 18 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 2jklD1 LYS 18 HE2 0.00 0.01 -0.02 -0.04 2.99 2.95 2jklD1 LYS 18 HE3 0.00 0.01 -0.02 -0.04 2.99 2.93 2jklD1 CYS 19 H 0.00 0.04 -0.11 -0.55 8.50 7.88 2jklD1 CYS 19 HA 0.00 0.10 0.60 -0.75 4.58 4.53 2jklD1 CYS 19 HB2 0.00 0.01 0.07 -0.04 2.97 3.01 2jklD1 CYS 19 HB3 0.00 -0.05 0.13 -0.04 2.97 3.02 2jklD1 GLN 20 H 0.00 0.24 0.14 -0.55 8.47 8.31 2jklD1 GLN 20 HA 0.01 0.07 0.72 -0.75 4.36 4.39 2jklD1 GLN 20 HB2 0.01 0.16 -0.19 -0.04 2.15 2.09 2jklD1 GLN 20 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 2jklD1 GLN 20 HG2 0.00 -0.05 -0.35 -0.04 2.40 1.96 2jklD1 GLN 20 HG3 0.01 -0.01 -0.18 -0.04 2.39 2.17 2jklD1 GLN 20 HE21 0.00 -0.03 -0.26 -0.04 6.97 6.64 2jklD1 GLN 20 HE22 0.01 0.02 -0.33 -0.04 7.69 7.34 2jklD1 VAL 21 H 0.01 0.20 0.02 -0.55 8.24 7.92 2jklD1 VAL 21 HA 0.00 0.18 0.95 -0.75 4.13 4.51 2jklD1 VAL 21 HB 0.00 -0.01 0.10 -0.04 2.12 2.17 2jklD1 VAL 21 HG13 0.00 0.00 -0.16 -0.04 0.97 0.78 2jklD1 VAL 21 HG23 0.00 0.01 -0.24 -0.04 0.95 0.68 2jklD1 ARG 22 H 0.00 0.20 0.03 -0.55 8.46 8.14 2jklD1 ARG 22 HA 0.00 0.08 0.61 -0.75 4.34 4.28 2jklD1 ARG 22 HB2 0.00 -0.02 0.11 -0.04 1.90 1.95 2jklD1 ARG 22 HB3 0.00 0.10 -0.08 -0.04 1.80 1.77 2jklD1 ARG 22 HG2 0.00 0.04 -0.10 -0.04 1.67 1.56 2jklD1 ARG 22 HG3 0.00 -0.06 -0.17 -0.04 1.67 1.40 2jklD1 ARG 22 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.16 2jklD1 ARG 22 HD3 0.00 0.02 -0.02 -0.04 3.22 3.18 2jklD1 VAL 23 H 0.00 0.21 0.15 -0.55 8.24 8.05 2jklD1 VAL 23 HA 0.00 0.11 0.89 -0.75 4.13 4.38 2jklD1 VAL 23 HB 0.00 0.00 0.10 -0.04 2.12 2.18 2jklD1 VAL 23 HG13 0.00 -0.01 -0.07 -0.04 0.97 0.85 2jklD1 VAL 23 HG23 0.00 0.04 -0.17 -0.04 0.95 0.78 2jklD1 GLY 24 H 0.00 0.09 0.11 -0.55 8.43 8.09 2jklD1 GLY 24 HA2 0.00 -0.02 0.30 -0.51 4.01 3.78 2jklD1 GLY 24 HA3 0.00 0.08 0.50 -0.51 4.01 4.08 2jklD1 ASP 25 H 0.00 0.05 0.12 -0.55 8.40 8.03 2jklD1 ASP 25 HA -0.00 -0.01 0.36 -0.75 4.63 4.22 2jklD1 ASP 25 HB2 -0.00 0.00 0.08 -0.04 2.71 2.75 2jklD1 ASP 25 HB3 -0.00 0.09 0.04 -0.04 2.70 2.79 2jklD1 LEU 26 H -0.00 0.02 0.15 -0.55 8.37 7.99 2jklD1 LEU 26 HA -0.00 0.06 0.38 -0.75 4.35 4.04 2jklD1 LEU 26 HB2 -0.00 -0.01 0.13 -0.04 1.64 1.71 2jklD1 LEU 26 HB3 -0.00 -0.05 0.13 -0.04 1.64 1.67 2jklD1 LEU 26 HG -0.00 0.06 -0.29 -0.04 1.64 1.37 2jklD1 LEU 26 HD13 -0.00 -0.01 0.06 -0.04 0.93 0.94 2jklD1 LEU 26 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.80 2jklD1 THR 27 H 0.00 0.25 0.23 -0.55 8.28 8.21 2jklD1 THR 27 HA -0.00 0.12 0.66 -0.75 4.39 4.42 2jklD1 THR 27 HB 0.00 -0.04 0.08 -0.04 4.32 4.32 2jklD1 THR 27 HG23 0.00 0.06 -0.23 -0.04 1.22 1.01 2jklD1 VAL 28 H -0.00 0.15 0.14 -0.55 8.24 7.98 2jklD1 VAL 28 HA -0.01 0.08 0.67 -0.75 4.13 4.11 2jklD1 VAL 28 HB -0.01 0.15 0.30 -0.04 2.12 2.52 2jklD1 VAL 28 HG13 -0.02 0.02 0.02 -0.04 0.97 0.95 2jklD1 VAL 28 HG23 -0.01 -0.01 0.11 -0.04 0.95 0.99 2jklD1 ALA 29 H -0.00 0.29 0.31 -0.55 8.40 8.45 2jklD1 ALA 29 HA 0.01 0.22 0.90 -0.75 4.34 4.72 2jklD1 ALA 29 HB3 0.01 -0.02 -0.06 -0.04 1.41 1.31 2jklD1 LYS 30 H 0.00 0.70 0.35 -0.55 8.42 8.92 2jklD1 LYS 30 HA -0.00 0.09 0.78 -0.75 4.32 4.44 2jklD1 LYS 30 HB2 -0.02 -0.01 -0.07 -0.04 1.87 1.73 2jklD1 LYS 30 HB3 -0.01 0.05 -0.02 -0.04 1.79 1.76 2jklD1 LYS 30 HG2 -0.01 0.04 0.01 -0.04 1.46 1.46 2jklD1 LYS 30 HG3 -0.01 -0.06 -0.40 -0.04 1.46 0.94 2jklD1 LYS 30 HD2 -0.03 -0.03 -0.14 -0.04 1.69 1.45 2jklD1 LYS 30 HD3 -0.02 -0.02 -0.11 -0.04 1.68 1.50 2jklD1 LYS 30 HE2 -0.01 -0.07 -0.00 -0.04 2.99 2.86 2jklD1 LYS 30 HE3 -0.03 0.06 0.04 -0.04 2.99 3.02 2jklD1 THR 31 H -0.00 0.11 0.13 -0.55 8.28 7.96 2jklD1 THR 31 HA 0.00 0.24 0.51 -0.75 4.39 4.39 2jklD1 THR 31 HB -0.00 -0.06 -0.10 -0.04 4.32 4.12 2jklD1 THR 31 HG23 0.00 0.07 -0.03 -0.04 1.22 1.21 2jklD1 ARG 32 H -0.00 0.57 0.29 -0.55 8.46 8.76 2jklD1 ARG 32 HA -0.03 0.10 0.39 -0.75 4.34 4.04 2jklD1 ARG 32 HB2 -0.01 0.09 -0.01 -0.04 1.90 1.92 2jklD1 ARG 32 HB3 -0.01 0.13 0.02 -0.04 1.80 1.90 2jklD1 ARG 32 HG2 0.00 -0.01 0.20 -0.04 1.67 1.82 2jklD1 ARG 32 HG3 -0.00 -0.05 0.06 -0.04 1.67 1.63 2jklD1 ARG 32 HD2 0.00 0.09 -0.11 -0.04 3.22 3.16 2jklD1 ARG 32 HD3 0.01 0.01 -0.08 -0.04 3.22 3.13 2jklD1 GLY 33 H -0.00 0.02 -0.32 -0.55 8.43 7.59 2jklD1 GLY 33 HA2 -0.00 0.09 0.32 -0.51 4.01 3.90 2jklD1 GLY 33 HA3 -0.00 -0.00 0.23 -0.51 4.01 3.72 2jklD1 GLN 34 H -0.01 0.43 -0.53 -0.55 8.47 7.82 2jklD1 GLN 34 HA -0.00 0.11 0.63 -0.75 4.36 4.34 2jklD1 GLN 34 HB2 -0.01 0.17 0.05 -0.04 2.15 2.32 2jklD1 GLN 34 HB3 -0.01 0.02 0.11 -0.04 2.02 2.11 2jklD1 GLN 34 HG2 -0.00 0.03 0.02 -0.04 2.40 2.40 2jklD1 GLN 34 HG3 -0.00 -0.12 -0.03 -0.04 2.39 2.19 2jklD1 GLN 34 HE21 -0.00 0.04 0.07 -0.04 6.97 7.04 2jklD1 GLN 34 HE22 -0.00 0.01 0.05 -0.04 7.69 7.71 2jklD1 LEU 35 H -0.01 0.45 -0.47 -0.55 8.37 7.78 2jklD1 LEU 35 HA -0.01 0.15 0.48 -0.75 4.35 4.21 2jklD1 LEU 35 HB2 -0.03 0.09 -0.05 -0.04 1.64 1.61 2jklD1 LEU 35 HB3 -0.03 -0.04 0.04 -0.04 1.64 1.57 2jklD1 LEU 35 HG -0.04 0.02 -0.05 -0.04 1.64 1.52 2jklD1 LEU 35 HD13 -0.11 -0.00 -0.03 -0.04 0.93 0.74 2jklD1 LEU 35 HD23 -0.06 0.00 -0.20 -0.04 0.89 0.59 2jklD1 THR 36 H 0.00 0.46 -0.35 -0.55 8.28 7.84 2jklD1 THR 36 HA 0.00 -0.02 0.55 -0.75 4.39 4.16 2jklD1 THR 36 HB 0.00 -0.03 0.06 -0.04 4.32 4.31 2jklD1 THR 36 HG23 0.00 0.02 -0.06 -0.04 1.22 1.14 2jklD1 ASP 37 H 0.01 0.05 0.06 -0.55 8.40 7.96 2jklD1 ASP 37 HA 0.02 0.08 0.13 -0.75 4.63 4.10 2jklD1 ASP 37 HB2 0.00 -0.13 0.08 -0.04 2.71 2.63 2jklD1 ASP 37 HB3 -0.00 0.03 0.09 -0.04 2.70 2.78 2jklD1 ALA 38 H 0.03 0.61 0.22 -0.55 8.40 8.72 2jklD1 ALA 38 HA 0.04 0.07 0.28 -0.75 4.34 3.98 2jklD1 ALA 38 HB3 -0.04 0.03 -0.00 -0.04 1.41 1.36 2jklD1 ALA 39 H 0.05 0.40 -0.40 -0.55 8.40 7.90 2jklD1 ALA 39 HA 0.06 0.06 0.41 -0.75 4.34 4.11 2jklD1 ALA 39 HB3 0.02 -0.02 0.08 -0.04 1.41 1.44 2jklD1 PRO 40 HA -0.09 0.10 0.60 -0.51 4.44 4.54 2jklD1 PRO 40 HB2 -0.05 -0.01 -0.08 -0.04 2.28 2.10 2jklD1 PRO 40 HB3 0.07 0.01 0.06 -0.04 2.02 2.11 2jklD1 PRO 40 HG2 0.02 0.02 0.11 -0.04 2.03 2.13 2jklD1 PRO 40 HG3 0.06 0.01 0.07 -0.04 2.03 2.13 2jklD1 PRO 40 HD2 0.05 0.05 0.25 -0.04 3.68 3.99 2jklD1 PRO 40 HD3 0.12 0.24 0.23 -0.04 3.65 4.20 2jklD1 ILE 41 H -0.22 0.69 0.41 -0.55 8.25 8.57 2jklD1 ILE 41 HA -0.06 0.15 0.80 -0.75 4.18 4.31 2jklD1 ILE 41 HB -0.13 0.04 0.02 -0.04 1.89 1.78 2jklD1 ILE 41 HG12 -0.05 0.01 -0.18 -0.04 1.49 1.22 2jklD1 ILE 41 HG13 -0.05 0.03 -0.26 -0.04 1.21 0.89 2jklD1 ILE 41 HG23 -0.06 -0.02 -0.23 -0.04 0.93 0.59 2jklD1 ILE 41 HD13 -0.04 -0.02 -0.27 -0.04 0.88 0.51 2jklD1 GLY 42 H -0.22 0.22 0.26 -0.55 8.43 8.15 2jklD1 GLY 42 HA2 -0.09 0.05 0.36 -0.51 4.01 3.81 2jklD1 GLY 42 HA3 -0.09 0.12 0.44 -0.51 4.01 3.97 2jklD1 PRO 43 HA -0.12 0.20 0.73 -0.51 4.44 4.73 2jklD1 PRO 43 HB2 -0.05 -0.02 -0.08 -0.04 2.28 2.09 2jklD1 PRO 43 HB3 -0.06 0.01 0.01 -0.04 2.02 1.94 2jklD1 PRO 43 HG2 -0.04 0.02 0.05 -0.04 2.03 2.02 2jklD1 PRO 43 HG3 -0.04 0.04 0.03 -0.04 2.03 2.02 2jklD1 PRO 43 HD2 -0.06 0.14 0.25 -0.04 3.68 3.97 2jklD1 PRO 43 HD3 -0.07 0.13 0.10 -0.04 3.65 3.76 2jklD1 VAL 44 H -0.07 0.44 0.21 -0.55 8.24 8.28 2jklD1 VAL 44 HA -0.04 0.13 0.81 -0.75 4.13 4.28 2jklD1 VAL 44 HB -0.07 -0.03 0.11 -0.04 2.12 2.10 2jklD1 VAL 44 HG13 -0.02 0.01 -0.14 -0.04 0.97 0.79 2jklD1 VAL 44 HG23 -0.09 0.02 -0.26 -0.04 0.95 0.57 2jklD1 THR 45 H -0.02 0.15 0.09 -0.55 8.28 7.95 2jklD1 THR 45 HA -0.03 0.13 0.73 -0.75 4.39 4.47 2jklD1 THR 45 HB -0.03 0.03 -0.01 -0.04 4.32 4.27 2jklD1 THR 45 HG23 -0.03 0.00 -0.02 -0.04 1.22 1.13 2jklD1 VAL 46 H -0.06 0.62 0.38 -0.55 8.24 8.63 2jklD1 VAL 46 HA 0.10 0.13 0.80 -0.75 4.13 4.40 2jklD1 VAL 46 HB 0.28 -0.07 -0.03 -0.04 2.12 2.26 2jklD1 VAL 46 HG13 0.44 0.01 -0.17 -0.04 0.97 1.20 2jklD1 VAL 46 HG23 0.24 0.03 -0.33 -0.04 0.95 0.85 2jklD1 GLN 47 H 0.07 0.24 0.06 -0.55 8.47 8.30 2jklD1 GLN 47 HA -0.03 0.13 0.90 -0.75 4.36 4.60 2jklD1 GLN 47 HB2 0.01 -0.03 0.11 -0.04 2.15 2.20 2jklD1 GLN 47 HB3 -0.00 0.04 0.01 -0.04 2.02 2.03 2jklD1 GLN 47 HG2 -0.05 -0.05 -0.46 -0.04 2.40 1.80 2jklD1 GLN 47 HG3 -0.03 -0.01 -0.07 -0.04 2.39 2.24 2jklD1 GLN 47 HE21 -0.09 -0.01 0.00 -0.04 6.97 6.83 2jklD1 GLN 47 HE22 -0.07 -0.02 -0.03 -0.04 7.69 7.53 2jklD1 ALA 48 H 0.09 0.55 0.11 -0.55 8.40 8.60 2jklD1 ALA 48 HA 0.11 0.15 0.88 -0.75 4.34 4.72 2jklD1 ALA 48 HB3 0.18 -0.01 0.05 -0.04 1.41 1.58 2jklD1 LEU 49 H 0.07 0.33 0.19 -0.55 8.37 8.41 2jklD1 LEU 49 HA 0.03 0.12 0.78 -0.75 4.35 4.52 2jklD1 LEU 49 HB2 0.03 0.03 0.04 -0.04 1.64 1.71 2jklD1 LEU 49 HB3 0.02 -0.01 0.03 -0.04 1.64 1.63 2jklD1 LEU 49 HG 0.02 0.16 -0.24 -0.04 1.64 1.54 2jklD1 LEU 49 HD13 0.03 0.00 -0.19 -0.04 0.93 0.73 2jklD1 LEU 49 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.83 2jklD1 GLY 50 H 0.01 0.16 0.13 -0.55 8.43 8.19 2jklD1 GLY 50 HA2 -0.00 0.01 0.34 -0.51 4.01 3.85 2jklD1 GLY 50 HA3 -0.00 0.16 0.42 -0.51 4.01 4.08 2jklD1 CYS 51 H 0.02 0.06 -0.33 -0.55 8.50 7.69 2jklD1 CYS 51 HA -0.07 0.27 0.82 -0.75 4.58 4.84 2jklD1 CYS 51 HB2 0.05 -0.04 -0.18 -0.04 2.97 2.76 2jklD1 CYS 51 HB3 0.01 0.08 0.01 -0.04 2.97 3.02 2jklD1 ASP 52 H -0.02 0.17 -0.30 -0.55 8.40 7.70 2jklD1 ASP 52 HA -0.00 -0.01 0.40 -0.75 4.63 4.26 2jklD1 ASP 52 HB2 -0.01 0.07 0.05 -0.04 2.71 2.78 2jklD1 ASP 52 HB3 -0.01 -0.04 0.08 -0.04 2.70 2.69 2jklD1 ALA 53 H -0.06 0.08 -0.34 -0.55 8.40 7.53 2jklD1 ALA 53 HA -0.04 0.25 0.91 -0.75 4.34 4.70 2jklD1 ALA 53 HB3 -0.06 0.01 0.03 -0.04 1.41 1.36 2jklD1 ARG 54 H -0.07 0.33 -0.23 -0.55 8.46 7.94 2jklD1 ARG 54 HA -0.08 0.25 0.90 -0.75 4.34 4.65 2jklD1 ARG 54 HB2 -0.19 -0.06 -0.05 -0.04 1.90 1.56 2jklD1 ARG 54 HB3 -0.26 0.08 -0.00 -0.04 1.80 1.57 2jklD1 ARG 54 HG2 -0.25 -0.20 -0.51 -0.04 1.67 0.68 2jklD1 ARG 54 HG3 -0.61 0.03 -0.10 -0.04 1.67 0.95 2jklD1 ARG 54 HD2 -0.78 0.02 -0.07 -0.04 3.22 2.35 2jklD1 ARG 54 HD3 -0.22 0.13 0.03 -0.04 3.22 3.12 2jklD1 GLN 55 H 0.06 0.35 0.18 -0.55 8.47 8.52 2jklD1 GLN 55 HA -0.04 0.17 0.77 -0.75 4.36 4.51 2jklD1 GLN 55 HB2 0.16 0.03 0.20 -0.04 2.15 2.49 2jklD1 GLN 55 HB3 0.03 0.18 0.01 -0.04 2.02 2.19 2jklD1 GLN 55 HG2 -0.04 0.08 -0.55 -0.04 2.40 1.85 2jklD1 GLN 55 HG3 0.02 -0.16 -0.24 -0.04 2.39 1.97 2jklD1 GLN 55 HE21 0.10 -0.10 -0.08 -0.04 6.97 6.85 2jklD1 GLN 55 HE22 0.08 0.43 -0.02 -0.04 7.69 8.13 2jklD1 VAL 56 H -0.05 0.22 0.26 -0.55 8.24 8.12 2jklD1 VAL 56 HA 0.19 0.13 0.53 -0.75 4.13 4.23 2jklD1 VAL 56 HB -0.02 -0.04 0.20 -0.04 2.12 2.21 2jklD1 VAL 56 HG13 0.42 -0.00 -0.09 -0.04 0.97 1.26 2jklD1 VAL 56 HG23 0.19 0.04 0.17 -0.04 0.95 1.32 2jklD1 ALA 57 H 0.32 0.55 0.41 -0.55 8.40 9.13 2jklD1 ALA 57 HA 0.41 0.18 0.81 -0.75 4.34 4.99 2jklD1 ALA 57 HB3 0.49 -0.01 -0.33 -0.04 1.41 1.52 2jklD1 LEU 58 H 0.33 0.66 0.24 -0.55 8.37 9.06 2jklD1 LEU 58 HA 0.20 0.31 0.82 -0.75 4.35 4.93 2jklD1 LEU 58 HB2 0.14 -0.01 0.04 -0.04 1.64 1.77 2jklD1 LEU 58 HB3 0.03 -0.03 -0.14 -0.04 1.64 1.46 2jklD1 LEU 58 HG 0.10 -0.02 -0.19 -0.04 1.64 1.49 2jklD1 LEU 58 HD13 0.19 0.03 -0.19 -0.04 0.93 0.92 2jklD1 LEU 58 HD23 0.46 -0.06 -0.49 -0.04 0.89 0.77 2jklD1 LYS 59 H -0.13 0.62 0.24 -0.55 8.42 8.59 2jklD1 LYS 59 HA -0.28 0.27 1.12 -0.75 4.32 4.67 2jklD1 LYS 59 HB2 -1.66 -0.04 -0.13 -0.04 1.87 -0.00 2jklD1 LYS 59 HB3 -0.66 -0.04 0.03 -0.04 1.79 1.08 2jklD1 LYS 59 HG2 -0.12 -0.07 -0.28 -0.04 1.46 0.95 2jklD1 LYS 59 HG3 -0.23 0.19 -0.08 -0.04 1.46 1.29 2jklD1 LYS 59 HD2 -0.43 -0.05 -0.12 -0.04 1.69 1.05 2jklD1 LYS 59 HD3 -0.04 -0.05 -0.10 -0.04 1.68 1.44 2jklD1 LYS 59 HE2 -0.12 0.09 -0.07 -0.04 2.99 2.85 2jklD1 LYS 59 HE3 0.08 -0.05 -0.03 -0.04 2.99 2.94 2jklD1 ALA 60 H -0.08 0.67 0.27 -0.55 8.40 8.72 2jklD1 ALA 60 HA 0.01 0.26 0.79 -0.75 4.34 4.64 2jklD1 ALA 60 HB3 0.16 -0.03 0.04 -0.04 1.41 1.54 2jklD1 ASP 61 H 0.07 0.35 0.31 -0.55 8.40 8.57 2jklD1 ASP 61 HA 0.10 0.07 0.44 -0.75 4.63 4.48 2jklD1 ASP 61 HB2 0.04 -0.01 0.20 -0.04 2.71 2.90 2jklD1 ASP 61 HB3 0.04 -0.12 0.06 -0.04 2.70 2.65 2jklD1 THR 62 H 0.08 0.13 0.18 -0.55 8.28 8.12 2jklD1 THR 62 HA -0.13 0.14 0.39 -0.75 4.39 4.04 2jklD1 THR 62 HB -0.03 -0.04 0.08 -0.04 4.32 4.30 2jklD1 THR 62 HG23 -0.15 0.02 0.01 -0.04 1.22 1.06 2jklD1 ASP 63 H -0.01 -0.00 -0.27 -0.55 8.40 7.56 2jklD1 ASP 63 HA -0.03 0.16 0.50 -0.75 4.63 4.51 2jklD1 ASP 63 HB2 0.02 -0.05 0.02 -0.04 2.71 2.65 2jklD1 ASP 63 HB3 0.04 0.06 0.11 -0.04 2.70 2.87 2jklD1 ASN 64 H -0.05 0.55 -0.53 -0.55 8.53 7.95 2jklD1 ASN 64 HA -0.29 0.30 0.87 -0.75 4.76 4.88 2jklD1 ASN 64 HB2 0.06 0.07 0.09 -0.04 2.88 3.06 2jklD1 ASN 64 HB3 -0.05 -0.06 0.24 -0.04 2.79 2.88 2jklD1 ASN 64 HD21 0.05 0.24 0.32 -0.04 7.03 7.60 2jklD1 ASN 64 HD22 0.03 0.42 0.25 -0.04 7.74 8.39 2jklD1 PHE 65 H -0.44 0.39 -0.10 -0.55 8.34 7.65 2jklD1 PHE 65 HA -0.72 0.29 0.75 -0.75 4.62 4.18 2jklD1 PHE 65 HB2 -0.44 -0.08 0.03 -0.04 3.15 2.62 2jklD1 PHE 65 HB3 -0.20 0.01 -0.25 -0.04 3.06 2.58 2jklD1 PHE 65 HD2 -0.08 -0.04 -0.31 -0.04 7.28 6.81 2jklD1 PHE 65 HE2 -0.01 -0.01 -0.22 -0.04 7.38 7.10 2jklD1 PHE 65 HZ 0.01 -0.02 -0.04 -0.04 7.32 7.23 2jklD1 GLU 66 H 0.12 0.56 0.25 -0.55 8.60 8.99 2jklD1 GLU 66 HA 0.07 0.00 0.46 -0.75 4.29 4.07 2jklD1 GLU 66 HB2 0.27 0.14 -0.53 -0.04 2.09 1.93 2jklD1 GLU 66 HB3 0.23 -0.00 -0.15 -0.04 1.99 2.02 2jklD1 GLU 66 HG2 0.05 -0.11 0.08 -0.04 2.34 2.32 2jklD1 GLU 66 HG3 -0.02 0.06 0.18 -0.04 2.34 2.52 2jklD1 GLN 67 H 0.08 0.17 0.15 -0.55 8.47 8.33 2jklD1 GLN 67 HA 0.05 0.04 0.34 -0.75 4.36 4.04 2jklD1 GLN 67 HB2 0.08 0.14 0.08 -0.04 2.15 2.41 2jklD1 GLN 67 HB3 0.03 0.02 0.17 -0.04 2.02 2.20 2jklD1 GLN 67 HG2 0.04 0.01 0.01 -0.04 2.40 2.43 2jklD1 GLN 67 HG3 0.08 -0.11 -0.19 -0.04 2.39 2.13 2jklD1 GLN 67 HE21 0.01 0.01 -0.03 -0.04 6.97 6.92 2jklD1 GLN 67 HE22 0.02 -0.02 -0.01 -0.04 7.69 7.64 2jklD1 GLY 68 H 0.04 0.01 -0.23 -0.55 8.43 7.70 2jklD1 GLY 68 HA2 -0.11 -0.14 0.24 -0.51 4.01 3.50 2jklD1 GLY 68 HA3 -0.04 0.09 0.43 -0.51 4.01 3.98 2jklD1 LYS 69 H 0.02 0.44 -0.41 -0.55 8.42 7.91 2jklD1 LYS 69 HA -0.01 0.16 0.95 -0.75 4.32 4.67 2jklD1 LYS 69 HB2 0.26 0.14 0.07 -0.04 1.87 2.29 2jklD1 LYS 69 HB3 0.38 0.04 -0.03 -0.04 1.79 2.13 2jklD1 LYS 69 HG2 0.04 -0.01 0.01 -0.04 1.46 1.46 2jklD1 LYS 69 HG3 0.03 0.12 -0.19 -0.04 1.46 1.38 2jklD1 LYS 69 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.59 2jklD1 LYS 69 HD3 -0.06 -0.01 -0.04 -0.04 1.68 1.53 2jklD1 LYS 69 HE2 -0.14 -0.04 -0.01 -0.04 2.99 2.75 2jklD1 LYS 69 HE3 -0.32 -0.00 -0.02 -0.04 2.99 2.60 2jklD1 PHE 70 H 0.20 0.23 0.24 -0.55 8.34 8.45 2jklD1 PHE 70 HA -0.18 0.30 0.97 -0.75 4.62 4.96 2jklD1 PHE 70 HB2 -0.04 0.09 0.06 -0.04 3.15 3.22 2jklD1 PHE 70 HB3 -0.10 0.01 -0.04 -0.04 3.06 2.89 2jklD1 PHE 70 HD2 -0.10 0.09 -0.03 -0.04 7.28 7.20 2jklD1 PHE 70 HE2 -0.12 0.05 -0.14 -0.04 7.38 7.13 2jklD1 PHE 70 HZ -0.07 -0.02 -0.52 -0.04 7.32 6.66 2jklD1 PHE 71 H -0.32 0.67 0.29 -0.55 8.34 8.42 2jklD1 PHE 71 HA 0.02 0.07 0.64 -0.75 4.62 4.60 2jklD1 PHE 71 HB2 -0.26 -0.01 -0.25 -0.04 3.15 2.60 2jklD1 PHE 71 HB3 -0.39 -0.03 -0.24 -0.04 3.06 2.37 2jklD1 PHE 71 HD2 0.01 0.04 -0.50 -0.04 7.28 6.79 2jklD1 PHE 71 HE2 0.01 0.14 -0.20 -0.04 7.38 7.29 2jklD1 PHE 71 HZ -0.06 0.04 -0.37 -0.04 7.32 6.89 2jklD1 LEU 72 H 0.11 0.54 0.20 -0.55 8.37 8.67 2jklD1 LEU 72 HA 0.09 0.16 0.46 -0.75 4.35 4.31 2jklD1 LEU 72 HB2 0.06 0.04 0.03 -0.04 1.64 1.73 2jklD1 LEU 72 HB3 0.20 -0.07 -0.20 -0.04 1.64 1.53 2jklD1 LEU 72 HG 0.04 -0.03 -0.41 -0.04 1.64 1.21 2jklD1 LEU 72 HD13 -0.00 -0.01 -0.20 -0.04 0.93 0.68 2jklD1 LEU 72 HD23 0.04 0.01 -0.35 -0.04 0.89 0.54 2jklD1 ILE 73 H 0.13 0.50 0.35 -0.55 8.25 8.68 2jklD1 ILE 73 HA 0.18 0.31 0.98 -0.75 4.18 4.89 2jklD1 ILE 73 HB 0.23 0.17 -0.08 -0.04 1.89 2.16 2jklD1 ILE 73 HG12 0.07 -0.01 -0.02 -0.04 1.49 1.49 2jklD1 ILE 73 HG13 0.01 -0.10 -0.05 -0.04 1.21 1.03 2jklD1 ILE 73 HG23 0.05 0.01 -0.02 -0.04 0.93 0.93 2jklD1 ILE 73 HD13 0.06 0.09 -0.28 -0.04 0.88 0.71 2jklD1 SER 74 H -0.09 0.49 0.22 -0.55 8.46 8.53 2jklD1 SER 74 HA -0.69 0.36 0.60 -0.75 4.49 4.00 2jklD1 SER 74 HB2 -0.43 -0.05 0.15 -0.04 3.95 3.58 2jklD1 SER 74 HB3 -0.73 0.15 0.07 -0.04 3.93 3.38 2jklD1 ASP 75 H -0.23 0.27 0.34 -0.55 8.40 8.23 2jklD1 ASP 75 HA -0.07 0.11 0.40 -0.75 4.63 4.32 2jklD1 ASP 75 HB2 -0.09 -0.08 0.21 -0.04 2.71 2.70 2jklD1 ASP 75 HB3 -0.06 0.02 0.04 -0.04 2.70 2.66 2jklD1 ASN 76 H -0.11 0.02 -0.22 -0.55 8.53 7.68 2jklD1 ASN 76 HA -0.04 0.23 0.70 -0.75 4.76 4.89 2jklD1 ASN 76 HB2 -0.04 0.06 0.17 -0.04 2.88 3.03 2jklD1 ASN 76 HB3 -0.05 0.00 0.07 -0.04 2.79 2.77 2jklD1 ASN 76 HD21 -0.04 0.02 -0.00 -0.04 7.03 6.97 2jklD1 ASN 76 HD22 -0.04 0.04 0.02 -0.04 7.74 7.73 2jklD1 ASN 77 H -0.06 0.59 -0.50 -0.55 8.53 8.00 2jklD1 ASN 77 HA -0.02 0.12 0.25 -0.75 4.76 4.36 2jklD1 ASN 77 HB2 -0.02 -0.02 -0.28 -0.04 2.88 2.52 2jklD1 ASN 77 HB3 -0.02 0.10 0.09 -0.04 2.79 2.92 2jklD1 ASN 77 HD21 0.00 -0.02 0.03 -0.04 7.03 7.00 2jklD1 ASN 77 HD22 -0.01 -0.00 0.02 -0.04 7.74 7.71 2jklD1 ARG 78 H -0.06 -0.13 -0.55 -0.55 8.46 7.17 2jklD1 ARG 78 HA -0.04 0.25 0.81 -0.75 4.34 4.61 2jklD1 ARG 78 HB2 -0.03 0.07 -0.06 -0.04 1.90 1.83 2jklD1 ARG 78 HB3 -0.03 -0.06 -0.05 -0.04 1.80 1.62 2jklD1 ARG 78 HG2 -0.02 -0.01 -0.05 -0.04 1.67 1.54 2jklD1 ARG 78 HG3 -0.02 0.04 0.02 -0.04 1.67 1.67 2jklD1 ARG 78 HD2 -0.02 -0.03 -0.03 -0.04 3.22 3.10 2jklD1 ARG 78 HD3 -0.02 -0.01 -0.02 -0.04 3.22 3.13 2jklD1 ASP 79 H -0.06 -0.07 0.05 -0.55 8.40 7.77 2jklD1 ASP 79 HA -0.02 0.24 0.99 -0.75 4.63 5.09 2jklD1 ASP 79 HB2 0.08 -0.07 0.04 -0.04 2.71 2.72 2jklD1 ASP 79 HB3 0.15 0.12 0.01 -0.04 2.70 2.93 2jklD1 LYS 80 H -0.08 0.17 0.16 -0.55 8.42 8.12 2jklD1 LYS 80 HA -0.04 0.36 0.97 -0.75 4.32 4.85 2jklD1 LYS 80 HB2 -0.56 -0.05 0.01 -0.04 1.87 1.23 2jklD1 LYS 80 HB3 -1.01 0.02 -0.15 -0.04 1.79 0.60 2jklD1 LYS 80 HG2 -0.71 0.11 -0.23 -0.04 1.46 0.59 2jklD1 LYS 80 HG3 -0.37 -0.01 -0.22 -0.04 1.46 0.82 2jklD1 LYS 80 HD2 -0.59 -0.05 -0.09 -0.04 1.69 0.92 2jklD1 LYS 80 HD3 -2.15 0.02 -0.18 -0.04 1.68 -0.67 2jklD1 LYS 80 HE2 -0.61 0.06 -0.15 -0.04 2.99 2.26 2jklD1 LYS 80 HE3 -0.31 0.04 -0.10 -0.04 2.99 2.58 2jklD1 LEU 81 H -0.01 0.67 0.10 -0.55 8.37 8.59 2jklD1 LEU 81 HA -0.11 0.15 0.84 -0.75 4.35 4.48 2jklD1 LEU 81 HB2 -0.42 0.02 -0.14 -0.04 1.64 1.05 2jklD1 LEU 81 HB3 -0.10 -0.10 0.08 -0.04 1.64 1.48 2jklD1 LEU 81 HG -0.06 0.02 -0.23 -0.04 1.64 1.33 2jklD1 LEU 81 HD13 -0.10 0.01 -0.01 -0.04 0.93 0.79 2jklD1 LEU 81 HD23 -0.22 -0.01 -0.15 -0.04 0.89 0.47 2jklD1 TYR 82 H 0.06 0.16 0.02 -0.55 8.29 7.98 2jklD1 TYR 82 HA 0.22 0.17 0.67 -0.75 4.56 4.87 2jklD1 TYR 82 HB2 0.04 0.08 0.16 -0.04 3.06 3.29 2jklD1 TYR 82 HB3 0.09 0.04 0.07 -0.04 2.98 3.14 2jklD1 TYR 82 HD2 0.11 0.07 -0.03 -0.04 7.15 7.27 2jklD1 TYR 82 HE2 0.01 0.00 -0.10 -0.04 6.85 6.72 2jklD1 VAL 83 H 0.25 0.61 0.33 -0.55 8.24 8.88 2jklD1 VAL 83 HA 0.10 0.13 1.01 -0.75 4.13 4.62 2jklD1 VAL 83 HB 0.01 0.04 -0.06 -0.04 2.12 2.07 2jklD1 VAL 83 HG13 0.02 0.02 -0.42 -0.04 0.97 0.56 2jklD1 VAL 83 HG23 0.03 -0.03 -0.35 -0.04 0.95 0.56 2jklD1 ASN 84 H 0.09 0.66 0.25 -0.55 8.53 8.97 2jklD1 ASN 84 HA 0.06 0.12 0.84 -0.75 4.76 5.03 2jklD1 ASN 84 HB2 0.08 0.00 0.00 -0.04 2.88 2.92 2jklD1 ASN 84 HB3 0.03 0.05 -0.10 -0.04 2.79 2.72 2jklD1 ASN 84 HD21 0.02 -0.03 -0.07 -0.04 7.03 6.92 2jklD1 ASN 84 HD22 0.03 0.03 -0.10 -0.04 7.74 7.65 2jklD1 ILE 85 H -0.17 0.21 0.11 -0.55 8.25 7.85 2jklD1 ILE 85 HA -0.28 0.33 0.88 -0.75 4.18 4.35 2jklD1 ILE 85 HB -1.03 -0.03 0.04 -0.04 1.89 0.84 2jklD1 ILE 85 HG12 -0.45 0.04 -0.19 -0.04 1.49 0.85 2jklD1 ILE 85 HG13 -0.38 -0.06 -0.43 -0.04 1.21 0.30 2jklD1 ILE 85 HG23 -0.98 -0.00 -0.22 -0.04 0.93 -0.31 2jklD1 ILE 85 HD13 -1.30 -0.01 -0.16 -0.04 0.88 -0.63 2jklD1 ARG 86 H -0.13 0.58 0.17 -0.55 8.46 8.53 2jklD1 ARG 86 HA -0.09 0.16 0.69 -0.75 4.34 4.34 2jklD1 ARG 86 HB2 -0.02 0.00 -0.27 -0.04 1.90 1.58 2jklD1 ARG 86 HB3 0.09 -0.06 -0.08 -0.04 1.80 1.72 2jklD1 ARG 86 HG2 0.02 0.22 -0.27 -0.04 1.67 1.60 2jklD1 ARG 86 HG3 0.01 0.02 0.03 -0.04 1.67 1.69 2jklD1 ARG 86 HD2 -0.02 0.00 -0.04 -0.04 3.22 3.12 2jklD1 ARG 86 HD3 -0.06 -0.06 -0.08 -0.04 3.22 2.98 2jklD1 PRO 87 HA 0.03 0.17 0.67 -0.51 4.44 4.79 2jklD1 PRO 87 HB2 0.21 -0.15 -0.02 -0.04 2.28 2.28 2jklD1 PRO 87 HB3 -0.34 -0.01 0.01 -0.04 2.02 1.64 2jklD1 PRO 87 HG2 0.03 0.19 0.04 -0.04 2.03 2.24 2jklD1 PRO 87 HG3 -0.28 0.05 -0.06 -0.04 2.03 1.71 2jklD1 PRO 87 HD2 -0.04 0.15 0.20 -0.04 3.68 3.95 2jklD1 PRO 87 HD3 -0.35 0.10 0.04 -0.04 3.65 3.40 2jklD1 THR 88 H 0.15 0.46 0.37 -0.55 8.28 8.71 2jklD1 THR 88 HA 0.09 0.14 0.50 -0.75 4.39 4.37 2jklD1 THR 88 HB 0.07 0.01 0.10 -0.04 4.32 4.46 2jklD1 THR 88 HG23 0.08 0.02 -0.03 -0.04 1.22 1.25 2jklD1 ASP 89 H 0.25 -0.06 -0.15 -0.55 8.40 7.89 2jklD1 ASP 89 HA 0.12 0.21 0.70 -0.75 4.63 4.91 2jklD1 ASP 89 HB2 0.19 -0.07 0.20 -0.04 2.71 2.99 2jklD1 ASP 89 HB3 0.20 0.01 0.09 -0.04 2.70 2.97 2jklD1 ASN 90 H 0.14 0.09 0.10 -0.55 8.53 8.31 2jklD1 ASN 90 HA 0.09 0.31 0.74 -0.75 4.76 5.14 2jklD1 ASN 90 HB2 0.08 -0.05 0.10 -0.04 2.88 2.97 2jklD1 ASN 90 HB3 0.06 0.01 0.18 -0.04 2.79 3.00 2jklD1 ASN 90 HD21 0.04 0.02 -0.01 -0.04 7.03 7.04 2jklD1 ASN 90 HD22 0.05 -0.03 0.02 -0.04 7.74 7.74 2jklD1 SER 91 H 0.21 -0.02 -0.43 -0.55 8.46 7.69 2jklD1 SER 91 HA 0.06 0.07 0.48 -0.75 4.49 4.34 2jklD1 SER 91 HB2 -0.12 0.05 -0.01 -0.04 3.95 3.84 2jklD1 SER 91 HB3 0.18 -0.03 0.02 -0.04 3.93 4.05 2jklD1 ALA 92 H -0.07 0.08 0.19 -0.55 8.40 8.05 2jklD1 ALA 92 HA 0.07 0.20 0.82 -0.75 4.34 4.67 2jklD1 ALA 92 HB3 -0.07 0.01 0.10 -0.04 1.41 1.41 2jklD1 TRP 93 H 0.09 0.27 0.23 -0.55 7.97 8.00 2jklD1 TRP 93 HA -0.50 0.14 1.02 -0.75 4.62 4.53 2jklD1 TRP 93 HB2 -0.59 0.01 -0.06 -0.04 3.23 2.55 2jklD1 TRP 93 HB3 -1.46 0.06 -0.12 -0.04 3.23 1.67 2jklD1 TRP 93 HD1 -0.27 0.14 -0.70 -0.04 7.22 6.34 2jklD1 TRP 93 HE1 -0.76 -0.10 -0.22 -0.04 10.20 9.09 2jklD1 TRP 93 HE3 -0.90 0.02 -0.71 -0.04 7.59 5.96 2jklD1 TRP 93 HZ2 -2.67 -0.06 -0.19 -0.04 7.44 4.48 2jklD1 TRP 93 HZ3 -0.03 0.10 -0.22 -0.04 7.13 6.94 2jklD1 TRP 93 HH2 -0.10 -0.03 -0.23 -0.04 7.19 6.79 2jklD1 THR 94 H -0.77 0.79 0.32 -0.55 8.28 8.07 2jklD1 THR 94 HA -0.32 0.16 0.98 -0.75 4.39 4.46 2jklD1 THR 94 HB -1.72 0.02 -0.04 -0.04 4.32 2.54 2jklD1 THR 94 HG23 -0.35 -0.00 -0.15 -0.04 1.22 0.68 2jklD1 THR 95 H -0.16 0.19 0.19 -0.55 8.28 7.96 2jklD1 THR 95 HA 0.04 0.34 1.05 -0.75 4.39 5.06 2jklD1 THR 95 HB 0.04 -0.00 0.17 -0.04 4.32 4.48 2jklD1 THR 95 HG23 0.01 -0.00 -0.15 -0.04 1.22 1.04 2jklD1 ASP 96 H -0.05 0.78 0.17 -0.55 8.40 8.75 2jklD1 ASP 96 HA -0.03 0.11 0.79 -0.75 4.63 4.75 2jklD1 ASP 96 HB2 -0.09 0.03 -0.24 -0.04 2.71 2.37 2jklD1 ASP 96 HB3 -0.19 0.00 0.03 -0.04 2.70 2.51 2jklD1 ASN 97 H -0.04 0.15 0.04 -0.55 8.53 8.13 2jklD1 ASN 97 HA -0.03 -0.06 0.32 -0.75 4.76 4.25 2jklD1 ASN 97 HB2 0.08 -0.02 -0.09 -0.04 2.88 2.81 2jklD1 ASN 97 HB3 0.07 0.17 0.06 -0.04 2.79 3.05 2jklD1 ASN 97 HD21 0.21 -0.00 0.02 -0.04 7.03 7.22 2jklD1 ASN 97 HD22 0.14 0.04 0.07 -0.04 7.74 7.96 2jklD1 GLY 98 H -0.47 0.05 -0.17 -0.55 8.43 7.30 2jklD1 GLY 98 HA2 -1.00 0.01 0.20 -0.51 4.01 2.71 2jklD1 GLY 98 HA3 -2.26 0.21 0.50 -0.51 4.01 1.95 2jklD1 VAL 99 H -0.13 0.27 -0.63 -0.55 8.24 7.20 2jklD1 VAL 99 HA -0.07 0.26 1.01 -0.75 4.13 4.58 2jklD1 VAL 99 HB 0.08 0.06 0.01 -0.04 2.12 2.23 2jklD1 VAL 99 HG13 0.27 -0.02 -0.35 -0.04 0.97 0.84 2jklD1 VAL 99 HG23 0.02 0.02 -0.16 -0.04 0.95 0.79 2jklD1 PHE 100 H 0.18 0.82 0.24 -0.55 8.34 9.03 2jklD1 PHE 100 HA 0.01 0.26 0.93 -0.75 4.62 5.06 2jklD1 PHE 100 HB2 -0.16 -0.03 -0.09 -0.04 3.15 2.82 2jklD1 PHE 100 HB3 -0.07 -0.06 0.13 -0.04 3.06 3.02 2jklD1 PHE 100 HD2 -0.22 -0.04 -0.17 -0.04 7.28 6.80 2jklD1 PHE 100 HE2 -0.71 -0.03 -0.19 -0.04 7.38 6.42 2jklD1 PHE 100 HZ -0.33 0.03 -0.11 -0.04 7.32 6.87 2jklD1 TYR 101 H -0.50 0.68 0.23 -0.55 8.29 8.15 2jklD1 TYR 101 HA 0.02 0.20 1.15 -0.75 4.56 5.19 2jklD1 TYR 101 HB2 -0.14 0.14 -0.02 -0.04 3.06 3.01 2jklD1 TYR 101 HB3 -0.09 -0.09 -0.21 -0.04 2.98 2.55 2jklD1 TYR 101 HD2 -0.64 0.14 -0.37 -0.04 7.15 6.24 2jklD1 TYR 101 HE2 -0.77 0.00 -0.20 -0.04 6.85 5.84 2jklD1 LYS 102 H -0.62 0.70 0.23 -0.55 8.42 8.17 2jklD1 LYS 102 HA -1.86 0.06 0.66 -0.75 4.32 2.42 2jklD1 LYS 102 HB2 -2.04 -0.04 0.11 -0.04 1.87 -0.14 2jklD1 LYS 102 HB3 -0.72 0.05 0.18 -0.04 1.79 1.25 2jklD1 LYS 102 HG2 -0.71 -0.08 0.06 -0.04 1.46 0.68 2jklD1 LYS 102 HG3 -1.67 0.03 0.05 -0.04 1.46 -0.16 2jklD1 LYS 102 HD2 -1.32 -0.05 -0.04 -0.04 1.69 0.24 2jklD1 LYS 102 HD3 -0.49 0.07 -0.01 -0.04 1.68 1.22 2jklD1 LYS 102 HE2 -0.80 -0.06 -0.06 -0.04 2.99 2.04 2jklD1 LYS 102 HE3 -0.45 -0.05 -0.05 -0.04 2.99 2.40 2jklD1 ASN 103 H -0.61 0.66 0.38 -0.55 8.53 8.41 2jklD1 ASN 103 HA -0.12 0.07 0.39 -0.75 4.76 4.35 2jklD1 ASN 103 HB2 -0.22 0.00 0.10 -0.04 2.88 2.72 2jklD1 ASN 103 HB3 -0.12 -0.04 -0.01 -0.04 2.79 2.58 2jklD1 ASN 103 HD21 -0.14 0.04 -0.17 -0.04 7.03 6.72 2jklD1 ASN 103 HD22 -0.11 -0.03 -0.08 -0.04 7.74 7.49 2jklD1 ASP 104 H -0.30 0.07 -0.12 -0.55 8.40 7.50 2jklD1 ASP 104 HA -0.07 0.16 0.86 -0.75 4.63 4.82 2jklD1 ASP 104 HB2 -0.10 -0.05 -0.03 -0.04 2.71 2.49 2jklD1 ASP 104 HB3 -0.13 -0.02 0.04 -0.04 2.70 2.55 2jklD1 VAL 105 H -0.05 0.06 0.08 -0.55 8.24 7.78 2jklD1 VAL 105 HA -0.05 0.18 0.27 -0.75 4.13 3.78 2jklD1 VAL 105 HB -0.03 -0.05 -0.20 -0.04 2.12 1.79 2jklD1 VAL 105 HG13 -0.02 -0.01 -0.25 -0.04 0.97 0.65 2jklD1 VAL 105 HG23 -0.02 -0.02 -0.05 -0.04 0.95 0.82 2jklD1 GLY 106 H -0.01 0.51 0.25 -0.55 8.43 8.64 2jklD1 GLY 106 HA2 0.02 -0.08 0.34 -0.51 4.01 3.78 2jklD1 GLY 106 HA3 0.04 0.15 0.78 -0.51 4.01 4.47 2jklD1 SER 107 H 0.06 0.11 -0.07 -0.55 8.46 8.02 2jklD1 SER 107 HA 0.11 0.09 0.48 -0.75 4.49 4.41 2jklD1 SER 107 HB2 0.05 0.04 0.15 -0.04 3.95 4.14 2jklD1 SER 107 HB3 0.06 0.29 -0.08 -0.04 3.93 4.15 2jklD1 TRP 108 H 0.31 0.41 0.07 -0.55 7.97 8.21 2jklD1 TRP 108 HA 0.05 0.06 0.46 -0.75 4.62 4.44 2jklD1 TRP 108 HB2 0.02 0.07 -0.02 -0.04 3.23 3.27 2jklD1 TRP 108 HB3 0.12 -0.03 0.01 -0.04 3.23 3.29 2jklD1 TRP 108 HD1 0.08 0.00 -0.02 -0.04 7.22 7.24 2jklD1 TRP 108 HE1 0.18 -0.08 -0.02 -0.04 10.20 10.24 2jklD1 TRP 108 HE3 0.37 -0.02 -0.31 -0.04 7.59 7.59 2jklD1 TRP 108 HZ2 0.19 -0.10 -0.04 -0.04 7.44 7.44 2jklD1 TRP 108 HZ3 0.21 0.03 -0.28 -0.04 7.13 7.04 2jklD1 TRP 108 HH2 0.01 0.03 -0.37 -0.04 7.19 6.81 2jklD1 GLY 109 H -0.58 0.26 0.23 -0.55 8.43 7.79 2jklD1 GLY 109 HA2 -0.34 0.23 0.88 -0.51 4.01 4.27 2jklD1 GLY 109 HA3 -0.31 0.01 0.41 -0.51 4.01 3.61 2jklD1 GLY 110 H -0.63 0.70 0.38 -0.55 8.43 8.32 2jklD1 GLY 110 HA2 -0.49 0.05 0.40 -0.51 4.01 3.47 2jklD1 GLY 110 HA3 -1.37 0.03 0.43 -0.51 4.01 2.59 2jklD1 ILE 111 H -0.01 0.13 0.21 -0.55 8.25 8.04 2jklD1 ILE 111 HA -0.01 0.27 0.97 -0.75 4.18 4.65 2jklD1 ILE 111 HB 0.03 -0.06 0.13 -0.04 1.89 1.94 2jklD1 ILE 111 HG12 -0.06 -0.08 -0.15 -0.04 1.49 1.16 2jklD1 ILE 111 HG13 -0.02 0.05 -0.05 -0.04 1.21 1.14 2jklD1 ILE 111 HG23 -0.01 0.01 -0.21 -0.04 0.93 0.67 2jklD1 ILE 111 HD13 -0.05 0.04 -0.12 -0.04 0.88 0.72 2jklD1 ILE 112 H 0.02 0.80 0.26 -0.55 8.25 8.78 2jklD1 ILE 112 HA -0.03 0.10 0.79 -0.75 4.18 4.29 2jklD1 ILE 112 HB -0.08 0.03 0.07 -0.04 1.89 1.88 2jklD1 ILE 112 HG12 0.22 -0.10 -0.38 -0.04 1.49 1.19 2jklD1 ILE 112 HG13 -0.01 0.03 -0.20 -0.04 1.21 0.99 2jklD1 ILE 112 HG23 -0.32 0.01 -0.31 -0.04 0.93 0.27 2jklD1 ILE 112 HD13 -0.61 -0.00 -0.23 -0.04 0.88 0.00 2jklD1 GLY 113 H -0.02 0.78 0.21 -0.55 8.43 8.85 2jklD1 GLY 113 HA2 -0.24 0.06 0.67 -0.51 4.01 4.00 2jklD1 GLY 113 HA3 -0.14 0.06 0.27 -0.51 4.01 3.68 2jklD1 ILE 114 H -0.46 0.37 0.25 -0.55 8.25 7.86 2jklD1 ILE 114 HA -0.23 0.29 0.95 -0.75 4.18 4.44 2jklD1 ILE 114 HB -0.21 -0.07 0.17 -0.04 1.89 1.74 2jklD1 ILE 114 HG12 -0.20 0.09 -0.16 -0.04 1.49 1.18 2jklD1 ILE 114 HG13 -0.15 -0.04 -0.14 -0.04 1.21 0.83 2jklD1 ILE 114 HG23 -0.12 -0.00 -0.20 -0.04 0.93 0.57 2jklD1 ILE 114 HD13 -0.25 0.02 -0.25 -0.04 0.88 0.36 2jklD1 TYR 115 H 0.04 0.64 0.24 -0.55 8.29 8.65 2jklD1 TYR 115 HA -0.03 0.22 0.99 -0.75 4.56 4.99 2jklD1 TYR 115 HB2 -0.03 -0.07 -0.11 -0.04 3.06 2.80 2jklD1 TYR 115 HB3 -0.02 0.08 -0.24 -0.04 2.98 2.76 2jklD1 TYR 115 HD2 -0.05 0.17 -0.27 -0.04 7.15 6.95 2jklD1 TYR 115 HE2 -0.05 0.04 -0.11 -0.04 6.85 6.70 2jklD1 VAL 116 H 0.09 0.76 0.11 -0.55 8.24 8.64 2jklD1 VAL 116 HA 0.05 0.15 0.40 -0.75 4.13 3.98 2jklD1 VAL 116 HB 0.04 -0.05 0.10 -0.04 2.12 2.16 2jklD1 VAL 116 HG13 0.02 -0.01 -0.33 -0.04 0.97 0.61 2jklD1 VAL 116 HG23 -0.00 0.02 -0.09 -0.04 0.95 0.84 2jklD1 ASP 117 H 0.10 0.74 0.20 -0.55 8.40 8.89 2jklD1 ASP 117 HA 0.05 0.01 0.79 -0.75 4.63 4.73 2jklD1 ASP 117 HB2 0.09 -0.06 -0.30 -0.04 2.71 2.40 2jklD1 ASP 117 HB3 0.15 0.01 -0.27 -0.04 2.70 2.55 2jklD1 GLY 118 H 0.02 0.03 -0.02 -0.55 8.43 7.92 2jklD1 GLY 118 HA2 0.00 -0.07 0.35 -0.51 4.01 3.78 2jklD1 GLY 118 HA3 0.01 0.20 0.56 -0.51 4.01 4.27 2jklD1 GLN 119 H 0.00 0.07 0.11 -0.55 8.47 8.11 2jklD1 GLN 119 HA 0.01 0.11 0.39 -0.75 4.36 4.11 2jklD1 GLN 119 HB2 0.00 -0.07 0.18 -0.04 2.15 2.22 2jklD1 GLN 119 HB3 0.00 0.02 0.16 -0.04 2.02 2.15 2jklD1 GLN 119 HG2 0.00 -0.14 -0.12 -0.04 2.40 2.10 2jklD1 GLN 119 HG3 0.00 0.10 0.07 -0.04 2.39 2.52 2jklD1 GLN 119 HE21 -0.00 0.02 -0.01 -0.04 6.97 6.94 2jklD1 GLN 119 HE22 -0.00 -0.04 -0.03 -0.04 7.69 7.57 2jklD1 GLN 120 H 0.00 0.68 0.20 -0.55 8.47 8.80 2jklD1 GLN 120 HA 0.01 0.09 0.76 -0.75 4.36 4.47 2jklD1 GLN 120 HB2 -0.00 0.06 0.12 -0.04 2.15 2.28 2jklD1 GLN 120 HB3 -0.00 -0.07 0.20 -0.04 2.02 2.11 2jklD1 GLN 120 HG2 0.07 -0.04 -0.07 -0.04 2.40 2.32 2jklD1 GLN 120 HG3 0.05 0.16 -0.77 -0.04 2.39 1.78 2jklD1 GLN 120 HE21 0.14 0.20 0.09 -0.04 6.97 7.37 2jklD1 GLN 120 HE22 0.07 0.27 -0.27 -0.04 7.69 7.72 2jklD1 THR 121 H -0.00 0.10 -0.10 -0.55 8.28 7.73 2jklD1 THR 121 HA -0.01 0.39 0.50 -0.75 4.39 4.51 2jklD1 THR 121 HB -0.00 -0.06 -0.01 -0.04 4.32 4.21 2jklD1 THR 121 HG23 -0.00 0.02 -0.11 -0.04 1.22 1.08 2jklD1 ASN 122 H -0.00 0.07 -0.51 -0.55 8.53 7.54 2jklD1 ASN 122 HA 0.00 0.21 0.88 -0.75 4.76 5.09 2jklD1 ASN 122 HB2 0.01 0.02 0.08 -0.04 2.88 2.94 2jklD1 ASN 122 HB3 0.00 -0.01 0.04 -0.04 2.79 2.79 2jklD1 ASN 122 HD21 0.00 -0.01 -0.05 -0.04 7.03 6.93 2jklD1 ASN 122 HD22 0.00 0.01 -0.03 -0.04 7.74 7.68 2jklD1 THR 123 H -0.02 0.31 -0.27 -0.55 8.28 7.76 2jklD1 THR 123 HA -0.00 0.04 0.39 -0.75 4.39 4.06 2jklD1 THR 123 HB -0.09 -0.07 0.03 -0.04 4.32 4.15 2jklD1 THR 123 HG23 -0.25 0.04 -0.19 -0.04 1.22 0.77 2jklD1 PRO 124 HA 0.05 0.07 0.42 -0.51 4.44 4.46 2jklD1 PRO 124 HB2 0.10 -0.01 -0.05 -0.04 2.28 2.28 2jklD1 PRO 124 HB3 0.04 0.00 0.08 -0.04 2.02 2.10 2jklD1 PRO 124 HG2 0.06 -0.05 0.05 -0.04 2.03 2.06 2jklD1 PRO 124 HG3 0.04 0.06 0.08 -0.04 2.03 2.17 2jklD1 PRO 124 HD2 0.12 0.03 0.13 -0.04 3.68 3.93 2jklD1 PRO 124 HD3 0.04 0.17 0.23 -0.04 3.65 4.04 2jklD1 PRO 125 HA 0.10 0.12 0.26 -0.51 4.44 4.41 2jklD1 PRO 125 HB2 0.03 -0.04 0.07 -0.04 2.28 2.30 2jklD1 PRO 125 HB3 0.04 0.02 0.14 -0.04 2.02 2.17 2jklD1 PRO 125 HG2 0.02 -0.03 0.05 -0.04 2.03 2.03 2jklD1 PRO 125 HG3 0.03 0.00 -0.13 -0.04 2.03 1.89 2jklD1 PRO 125 HD2 0.03 0.04 0.19 -0.04 3.68 3.90 2jklD1 PRO 125 HD3 0.03 0.22 0.15 -0.04 3.65 4.01 2jklD1 GLY 126 H 0.15 0.50 0.41 -0.55 8.43 8.95 2jklD1 GLY 126 HA2 -0.01 -0.01 0.35 -0.51 4.01 3.83 2jklD1 GLY 126 HA3 -0.07 0.07 0.52 -0.51 4.01 4.02 2jklD1 ASN 127 H -0.14 0.08 0.24 -0.55 8.53 8.15 2jklD1 ASN 127 HA 0.05 0.22 0.97 -0.75 4.76 5.24 2jklD1 ASN 127 HB2 -0.07 -0.10 0.23 -0.04 2.88 2.90 2jklD1 ASN 127 HB3 -0.02 0.07 0.04 -0.04 2.79 2.84 2jklD1 ASN 127 HD21 -0.01 0.04 0.00 -0.04 7.03 7.02 2jklD1 ASN 127 HD22 -0.03 -0.03 0.06 -0.04 7.74 7.70 2jklD1 TYR 128 H 0.21 0.81 0.37 -0.55 8.29 9.13 2jklD1 TYR 128 HA 0.00 0.29 0.81 -0.75 4.56 4.91 2jklD1 TYR 128 HB2 -0.00 0.08 0.02 -0.04 3.06 3.11 2jklD1 TYR 128 HB3 0.00 -0.05 -0.23 -0.04 2.98 2.66 2jklD1 TYR 128 HD2 -0.00 0.08 -0.39 -0.04 7.15 6.79 2jklD1 TYR 128 HE2 -0.02 0.04 -0.36 -0.04 6.85 6.47 2jklD1 THR 129 H 0.08 0.54 0.32 -0.55 8.28 8.67 2jklD1 THR 129 HA 0.04 0.38 1.14 -0.75 4.39 5.20 2jklD1 THR 129 HB 0.02 0.00 -0.02 -0.04 4.32 4.28 2jklD1 THR 129 HG23 0.01 -0.02 -0.19 -0.04 1.22 0.98 2jklD1 LEU 130 H 0.01 0.68 0.32 -0.55 8.37 8.83 2jklD1 LEU 130 HA 0.01 0.16 0.88 -0.75 4.35 4.65 2jklD1 LEU 130 HB2 -0.00 0.04 -0.13 -0.04 1.64 1.51 2jklD1 LEU 130 HB3 -0.03 -0.01 0.07 -0.04 1.64 1.63 2jklD1 LEU 130 HG -0.07 -0.04 -0.39 -0.04 1.64 1.09 2jklD1 LEU 130 HD13 -0.05 -0.00 -0.04 -0.04 0.93 0.80 2jklD1 LEU 130 HD23 -0.14 -0.00 -0.20 -0.04 0.89 0.51 2jklD1 THR 131 H 0.01 0.18 0.17 -0.55 8.28 8.09 2jklD1 THR 131 HA -0.00 0.29 1.10 -0.75 4.39 5.03 2jklD1 THR 131 HB 0.02 -0.11 0.15 -0.04 4.32 4.34 2jklD1 THR 131 HG23 0.02 0.02 -0.15 -0.04 1.22 1.07 2jklD1 LEU 132 H -0.01 0.69 0.32 -0.55 8.37 8.83 2jklD1 LEU 132 HA -0.02 0.31 0.89 -0.75 4.35 4.77 2jklD1 LEU 132 HB2 -0.03 -0.03 0.06 -0.04 1.64 1.61 2jklD1 LEU 132 HB3 -0.03 -0.00 -0.16 -0.04 1.64 1.41 2jklD1 LEU 132 HG -0.10 -0.08 -0.46 -0.04 1.64 0.96 2jklD1 LEU 132 HD13 -0.17 0.00 -0.19 -0.04 0.93 0.52 2jklD1 LEU 132 HD23 -0.21 0.03 -0.28 -0.04 0.89 0.39 2jklD1 THR 133 H 0.01 0.71 0.29 -0.55 8.28 8.75 2jklD1 THR 133 HA 0.10 0.17 0.98 -0.75 4.39 4.88 2jklD1 THR 133 HB 0.13 0.00 0.06 -0.04 4.32 4.47 2jklD1 THR 133 HG23 0.18 0.04 -0.18 -0.04 1.22 1.22 2jklD1 GLY 134 H 0.15 0.57 0.20 -0.55 8.43 8.80 2jklD1 GLY 134 HA2 0.27 0.20 0.60 -0.51 4.01 4.57 2jklD1 GLY 134 HA3 0.18 -0.05 0.36 -0.51 4.01 3.99 2jklD1 GLY 135 H 0.33 0.55 0.39 -0.55 8.43 9.15 2jklD1 GLY 135 HA2 -0.00 0.12 0.43 -0.51 4.01 4.05 2jklD1 GLY 135 HA3 -0.36 0.10 0.48 -0.51 4.01 3.72 2jklD1 TYR 136 H -0.69 0.49 0.29 -0.55 8.29 7.83 2jklD1 TYR 136 HA 0.14 0.21 0.90 -0.75 4.56 5.06 2jklD1 TYR 136 HB2 0.02 0.03 0.02 -0.04 3.06 3.09 2jklD1 TYR 136 HB3 0.02 -0.03 -0.19 -0.04 2.98 2.74 2jklD1 TYR 136 HD2 -0.06 0.06 -0.29 -0.04 7.15 6.82 2jklD1 TYR 136 HE2 -0.09 -0.00 -0.09 -0.04 6.85 6.63 2jklD1 TRP 137 H 0.36 0.67 0.25 -0.55 7.97 8.70 2jklD1 TRP 137 HA -0.03 0.24 0.80 -0.75 4.62 4.88 2jklD1 TRP 137 HB2 -0.11 -0.06 -0.09 -0.04 3.23 2.93 2jklD1 TRP 137 HB3 -0.22 0.01 0.06 -0.04 3.23 3.03 2jklD1 TRP 137 HD1 -0.42 -0.06 -0.21 -0.04 7.22 6.49 2jklD1 TRP 137 HE1 -0.32 -0.03 -0.08 -0.04 10.20 9.73 2jklD1 TRP 137 HE3 0.06 -0.05 -0.31 -0.04 7.59 7.24 2jklD1 TRP 137 HZ2 -0.06 -0.02 -0.11 -0.04 7.44 7.22 2jklD1 TRP 137 HZ3 0.07 -0.01 -0.20 -0.04 7.13 6.95 2jklD1 TRP 137 HH2 0.03 0.02 -0.23 -0.04 7.19 6.97 2jklD1 ALA 138 H -0.81 0.58 0.19 -0.55 8.40 7.82 2jklD1 ALA 138 HA -0.13 0.17 0.61 -0.75 4.34 4.23 2jklD1 ALA 138 HB3 -0.06 0.01 -0.06 -0.04 1.41 1.27