============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TYR 27 0.840 27.197 71.356 37.492 -99.200 -91.000 PHE 29 1.000 25.573 72.006 32.478 -99.200 -91.000 TYR 32 0.840 30.584 75.749 38.672 -99.200 -91.000 TRP 33 1.040 35.804 72.327 30.324 -99.200 -91.000 TRP6 33 1.020 36.480 70.306 31.344 -99.200 -91.000 HIS 35 0.900 38.206 66.931 28.476 -99.200 -91.000 TRP 36 1.040 31.271 64.923 26.578 -99.200 -91.000 TRP6 36 1.020 29.768 63.289 27.386 -99.200 -91.000 TRP 47 1.040 43.775 64.186 24.360 -99.200 -91.000 TRP6 47 1.020 45.289 62.491 25.029 -99.200 -91.000 TYR 60 0.840 33.916 69.567 18.946 -99.200 -91.000 PHE 64 1.000 39.367 63.550 19.193 -99.200 -91.000 TYR 80 0.840 22.113 67.119 25.082 -99.200 -91.000 TYR 94 0.840 33.029 57.500 23.609 -99.200 -91.000 TYR 95 0.840 35.120 56.737 32.478 -99.200 -91.000 TRP 100 1.040 37.544 72.907 40.412 -99.200 -91.000 TRP6 100 1.020 39.362 74.325 40.944 -99.200 -91.000 TYR 101 0.840 38.523 72.530 36.684 -99.200 -91.000 TYR 102 0.840 33.662 81.547 40.364 -99.200 -91.000 TYR 105 0.840 37.722 77.473 49.207 -99.200 -91.000 TYR 106 0.840 35.028 72.250 48.856 -99.200 -91.000 PHE 107 1.000 36.171 66.104 43.966 -99.200 -91.000 TYR 109 0.840 31.610 61.974 42.512 -99.200 -91.000 TRP 110 1.040 36.264 61.233 34.540 -99.200 -91.000 TRP6 110 1.020 37.591 63.143 34.112 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bjmH1 GLU 1 HA -0.41 -0.18 -0.11 -0.75 4.29 2.83 2bjmH1 GLU 1 HB2 -0.07 -0.03 0.03 -0.04 2.09 1.99 2bjmH1 GLU 1 HB3 -0.10 -0.02 -0.06 -0.04 1.99 1.78 2bjmH1 GLU 1 HG2 -0.23 -0.01 -0.03 -0.04 2.34 2.02 2bjmH1 GLU 1 HG3 -0.08 -0.01 0.00 -0.04 2.34 2.22 2bjmH1 VAL 2 H -0.03 -0.02 0.08 -0.55 8.24 7.72 2bjmH1 VAL 2 HA -0.12 0.04 0.32 -0.75 4.13 3.62 2bjmH1 VAL 2 HB 0.02 -0.02 -0.17 -0.04 2.12 1.91 2bjmH1 VAL 2 HG13 0.02 0.07 0.06 -0.04 0.97 1.08 2bjmH1 VAL 2 HG23 0.03 0.00 0.09 -0.04 0.95 1.04 2bjmH1 GLN 3 H -0.13 0.24 0.18 -0.55 8.47 8.21 2bjmH1 GLN 3 HA -0.57 0.24 0.78 -0.75 4.36 4.07 2bjmH1 GLN 3 HB2 -0.11 0.08 0.01 -0.04 2.15 2.09 2bjmH1 GLN 3 HB3 -0.36 0.05 -0.02 -0.04 2.02 1.65 2bjmH1 GLN 3 HG2 -0.12 0.00 0.13 -0.04 2.40 2.37 2bjmH1 GLN 3 HG3 -0.07 -0.09 0.06 -0.04 2.39 2.25 2bjmH1 GLN 3 HE21 -0.03 -0.01 -0.01 -0.04 6.97 6.88 2bjmH1 GLN 3 HE22 -0.04 0.01 0.02 -0.04 7.69 7.64 2bjmH1 LEU 4 H 0.18 0.24 0.16 -0.55 8.37 8.41 2bjmH1 LEU 4 HA 0.02 0.28 0.99 -0.75 4.35 4.89 2bjmH1 LEU 4 HB2 0.15 0.17 -0.07 -0.04 1.64 1.85 2bjmH1 LEU 4 HB3 -0.01 -0.17 -0.03 -0.04 1.64 1.39 2bjmH1 LEU 4 HG 0.05 -0.05 -0.07 -0.04 1.64 1.52 2bjmH1 LEU 4 HD13 -0.18 0.13 0.05 -0.04 0.93 0.89 2bjmH1 LEU 4 HD23 -0.03 0.01 -0.09 -0.04 0.89 0.74 2bjmH1 GLN 5 H -0.01 0.51 0.29 -0.55 8.47 8.71 2bjmH1 GLN 5 HA 0.03 0.16 1.06 -0.75 4.36 4.85 2bjmH1 GLN 5 HB2 -0.01 -0.03 0.05 -0.04 2.15 2.12 2bjmH1 GLN 5 HB3 0.00 0.01 -0.04 -0.04 2.02 1.96 2bjmH1 GLN 5 HG2 0.00 -0.01 -0.09 -0.04 2.40 2.26 2bjmH1 GLN 5 HG3 0.02 0.15 -0.22 -0.04 2.39 2.30 2bjmH1 GLN 5 HE21 -0.04 -0.08 -0.18 -0.04 6.97 6.64 2bjmH1 GLN 5 HE22 -0.02 0.08 -0.18 -0.04 7.69 7.53 2bjmH1 GLN 6 H 0.03 0.19 0.22 -0.55 8.47 8.36 2bjmH1 GLN 6 HA 0.04 0.33 0.94 -0.75 4.36 4.91 2bjmH1 GLN 6 HB2 0.04 -0.05 -0.01 -0.04 2.15 2.09 2bjmH1 GLN 6 HB3 0.09 0.08 0.16 -0.04 2.02 2.30 2bjmH1 GLN 6 HG2 -0.05 0.19 0.06 -0.04 2.40 2.56 2bjmH1 GLN 6 HG3 -0.03 -0.15 -0.06 -0.04 2.39 2.11 2bjmH1 GLN 6 HE21 0.19 0.26 0.04 -0.04 6.97 7.42 2bjmH1 GLN 6 HE22 0.30 0.11 -0.01 -0.04 7.69 8.05 2bjmH1 SER 7 H 0.05 0.11 0.16 -0.55 8.46 8.24 2bjmH1 SER 7 HA 0.02 0.08 0.59 -0.75 4.49 4.44 2bjmH1 SER 7 HB2 0.02 0.02 0.07 -0.04 3.95 4.02 2bjmH1 SER 7 HB3 0.02 0.01 0.11 -0.04 3.93 4.02 2bjmH1 GLY 8 H 0.02 0.09 0.18 -0.55 8.43 8.17 2bjmH1 GLY 8 HA2 0.03 0.14 0.39 -0.51 4.01 4.05 2bjmH1 GLY 8 HA3 0.02 -0.01 0.39 -0.51 4.01 3.91 2bjmH1 ALA 9 H 0.02 0.15 0.09 -0.55 8.40 8.11 2bjmH1 ALA 9 HA 0.03 0.25 0.87 -0.75 4.34 4.74 2bjmH1 ALA 9 HB3 0.02 0.01 -0.04 -0.04 1.41 1.35 2bjmH1 GLU 10 H 0.02 0.78 0.36 -0.55 8.60 9.21 2bjmH1 GLU 10 HA 0.00 0.10 0.81 -0.75 4.29 4.45 2bjmH1 GLU 10 HB2 -0.01 0.00 -0.02 -0.04 2.09 2.03 2bjmH1 GLU 10 HB3 -0.02 0.02 -0.07 -0.04 1.99 1.88 2bjmH1 GLU 10 HG2 0.00 0.01 -0.32 -0.04 2.34 1.99 2bjmH1 GLU 10 HG3 -0.02 0.02 -0.07 -0.04 2.34 2.23 2bjmH1 LEU 11 H -0.00 0.21 0.18 -0.55 8.37 8.21 2bjmH1 LEU 11 HA 0.00 0.20 0.98 -0.75 4.35 4.78 2bjmH1 LEU 11 HB2 -0.00 -0.02 0.01 -0.04 1.64 1.59 2bjmH1 LEU 11 HB3 0.00 0.00 -0.00 -0.04 1.64 1.61 2bjmH1 LEU 11 HG -0.00 0.01 0.18 -0.04 1.64 1.78 2bjmH1 LEU 11 HD13 -0.00 0.00 -0.02 -0.04 0.93 0.87 2bjmH1 LEU 11 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 2bjmH1 VAL 12 H -0.00 0.68 0.33 -0.55 8.24 8.69 2bjmH1 VAL 12 HA -0.01 0.13 0.67 -0.75 4.13 4.16 2bjmH1 VAL 12 HB -0.03 0.00 -0.29 -0.04 2.12 1.76 2bjmH1 VAL 12 HG13 -0.02 0.04 -0.26 -0.04 0.97 0.68 2bjmH1 VAL 12 HG23 -0.03 -0.04 -0.02 -0.04 0.95 0.82 2bjmH1 LYS 13 H -0.02 0.21 0.14 -0.55 8.42 8.19 2bjmH1 LYS 13 HA -0.01 0.12 0.83 -0.75 4.32 4.51 2bjmH1 LYS 13 HB2 -0.01 0.11 0.03 -0.04 1.87 1.96 2bjmH1 LYS 13 HB3 -0.01 -0.03 -0.07 -0.04 1.79 1.65 2bjmH1 LYS 13 HG2 -0.01 -0.09 0.04 -0.04 1.46 1.35 2bjmH1 LYS 13 HG3 -0.02 0.04 -0.10 -0.04 1.46 1.34 2bjmH1 LYS 13 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.57 2bjmH1 LYS 13 HD3 -0.01 -0.00 -0.03 -0.04 1.68 1.60 2bjmH1 LYS 13 HE2 -0.01 0.03 -0.04 -0.04 2.99 2.93 2bjmH1 LYS 13 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2bjmH1 PRO 14 HA -0.02 0.26 0.28 -0.51 4.44 4.45 2bjmH1 PRO 14 HB2 -0.01 0.03 0.07 -0.04 2.28 2.33 2bjmH1 PRO 14 HB3 -0.01 0.01 0.09 -0.04 2.02 2.06 2bjmH1 PRO 14 HG2 -0.01 0.06 0.05 -0.04 2.03 2.09 2bjmH1 PRO 14 HG3 -0.01 -0.01 -0.07 -0.04 2.03 1.90 2bjmH1 PRO 14 HD2 -0.01 0.12 0.16 -0.04 3.68 3.91 2bjmH1 PRO 14 HD3 -0.01 0.08 0.15 -0.04 3.65 3.83 2bjmH1 GLY 15 H -0.02 0.77 0.22 -0.55 8.43 8.85 2bjmH1 GLY 15 HA2 -0.02 -0.02 0.37 -0.51 4.01 3.82 2bjmH1 GLY 15 HA3 -0.02 0.14 0.75 -0.51 4.01 4.37 2bjmH1 ALA 16 H -0.03 0.44 -0.16 -0.55 8.40 8.10 2bjmH1 ALA 16 HA -0.03 0.12 0.53 -0.75 4.34 4.21 2bjmH1 ALA 16 HB3 -0.03 0.00 0.11 -0.04 1.41 1.45 2bjmH1 SER 17 H -0.04 0.20 0.21 -0.55 8.46 8.29 2bjmH1 SER 17 HA -0.07 0.43 1.10 -0.75 4.49 5.19 2bjmH1 SER 17 HB2 -0.06 -0.06 0.05 -0.04 3.95 3.85 2bjmH1 SER 17 HB3 -0.05 -0.03 0.13 -0.04 3.93 3.93 2bjmH1 VAL 18 H -0.10 0.57 0.24 -0.55 8.24 8.40 2bjmH1 VAL 18 HA -0.07 0.18 0.99 -0.75 4.13 4.48 2bjmH1 VAL 18 HB -0.07 -0.04 -0.15 -0.04 2.12 1.82 2bjmH1 VAL 18 HG13 -0.15 0.01 -0.19 -0.04 0.97 0.61 2bjmH1 VAL 18 HG23 -0.06 0.02 -0.04 -0.04 0.95 0.83 2bjmH1 LYS 19 H -0.06 0.20 0.16 -0.55 8.42 8.16 2bjmH1 LYS 19 HA -0.14 0.39 1.09 -0.75 4.32 4.91 2bjmH1 LYS 19 HB2 0.06 0.03 -0.05 -0.04 1.87 1.87 2bjmH1 LYS 19 HB3 -0.06 -0.01 -0.09 -0.04 1.79 1.60 2bjmH1 LYS 19 HG2 -0.02 0.01 -0.03 -0.04 1.46 1.39 2bjmH1 LYS 19 HG3 -0.02 -0.05 0.15 -0.04 1.46 1.51 2bjmH1 LYS 19 HD2 0.08 -0.01 -0.22 -0.04 1.69 1.50 2bjmH1 LYS 19 HD3 0.19 0.01 -0.13 -0.04 1.68 1.71 2bjmH1 LYS 19 HE2 0.09 -0.01 -0.06 -0.04 2.99 2.97 2bjmH1 LYS 19 HE3 0.03 0.01 -0.03 -0.04 2.99 2.96 2bjmH1 LEU 20 H -0.27 0.75 0.36 -0.55 8.37 8.66 2bjmH1 LEU 20 HA -0.04 0.13 0.94 -0.75 4.35 4.62 2bjmH1 LEU 20 HB2 -0.54 -0.00 0.06 -0.04 1.64 1.11 2bjmH1 LEU 20 HB3 0.01 0.01 0.02 -0.04 1.64 1.64 2bjmH1 LEU 20 HG -0.09 0.01 -0.14 -0.04 1.64 1.37 2bjmH1 LEU 20 HD13 -0.33 -0.04 -0.32 -0.04 0.93 0.20 2bjmH1 LEU 20 HD23 -0.13 0.01 -0.07 -0.04 0.89 0.65 2bjmH1 SER 21 H 0.08 0.09 0.20 -0.55 8.46 8.28 2bjmH1 SER 21 HA 0.03 0.40 1.05 -0.75 4.49 5.23 2bjmH1 SER 21 HB2 -0.18 0.02 0.00 -0.04 3.95 3.75 2bjmH1 SER 21 HB3 -0.07 -0.01 -0.11 -0.04 3.93 3.70 2bjmH1 CYS 22 H 0.01 0.44 0.24 -0.55 8.50 8.64 2bjmH1 CYS 22 HA -0.02 0.21 0.89 -0.75 4.58 4.90 2bjmH1 CYS 22 HB2 -0.39 0.01 -0.21 -0.04 2.97 2.34 2bjmH1 CYS 22 HB3 -0.08 -0.04 0.08 -0.04 2.97 2.89 2bjmH1 LYS 23 H -0.02 0.71 0.35 -0.55 8.42 8.90 2bjmH1 LYS 23 HA 0.03 0.18 0.89 -0.75 4.32 4.67 2bjmH1 LYS 23 HB2 -0.02 -0.03 0.11 -0.04 1.87 1.90 2bjmH1 LYS 23 HB3 -0.03 0.09 -0.02 -0.04 1.79 1.79 2bjmH1 LYS 23 HG2 -0.05 0.10 -0.06 -0.04 1.46 1.41 2bjmH1 LYS 23 HG3 -0.04 -0.13 -0.18 -0.04 1.46 1.06 2bjmH1 LYS 23 HD2 -0.02 0.00 -0.10 -0.04 1.69 1.53 2bjmH1 LYS 23 HD3 -0.03 0.03 -0.07 -0.04 1.68 1.56 2bjmH1 LYS 23 HE2 -0.05 -0.00 -0.11 -0.04 2.99 2.79 2bjmH1 LYS 23 HE3 -0.04 -0.05 -0.12 -0.04 2.99 2.75 2bjmH1 ALA 24 H -0.04 0.31 0.20 -0.55 8.40 8.32 2bjmH1 ALA 24 HA -0.11 0.21 0.81 -0.75 4.34 4.51 2bjmH1 ALA 24 HB3 -1.14 0.01 0.01 -0.04 1.41 0.25 2bjmH1 SER 25 H -0.06 0.63 0.14 -0.55 8.46 8.63 2bjmH1 SER 25 HA -0.07 0.19 1.03 -0.75 4.49 4.88 2bjmH1 SER 25 HB2 -0.04 0.01 0.05 -0.04 3.95 3.93 2bjmH1 SER 25 HB3 -0.04 0.04 0.02 -0.04 3.93 3.91 2bjmH1 GLY 26 H -0.08 0.22 -0.04 -0.55 8.43 7.98 2bjmH1 GLY 26 HA2 0.01 0.04 0.29 -0.51 4.01 3.84 2bjmH1 GLY 26 HA3 0.02 0.16 0.74 -0.51 4.01 4.42 2bjmH1 TYR 27 H -0.06 0.15 0.07 -0.55 8.29 7.90 2bjmH1 TYR 27 HA 0.11 0.16 0.46 -0.75 4.56 4.54 2bjmH1 TYR 27 HB2 0.24 -0.06 0.14 -0.04 3.06 3.34 2bjmH1 TYR 27 HB3 0.07 0.10 -0.35 -0.04 2.98 2.76 2bjmH1 TYR 27 HD2 0.04 0.00 -0.44 -0.04 7.15 6.71 2bjmH1 TYR 27 HE2 -0.30 -0.03 -0.28 -0.04 6.85 6.19 2bjmH1 THR 28 H 0.63 0.20 0.09 -0.55 8.28 8.66 2bjmH1 THR 28 HA 0.16 0.18 0.89 -0.75 4.39 4.87 2bjmH1 THR 28 HB -0.49 -0.02 0.20 -0.04 4.32 3.97 2bjmH1 THR 28 HG23 -0.11 -0.02 -0.03 -0.04 1.22 1.03 2bjmH1 PHE 29 H 0.33 0.27 0.13 -0.55 8.34 8.52 2bjmH1 PHE 29 HA 0.35 0.15 0.45 -0.75 4.62 4.82 2bjmH1 PHE 29 HB2 0.05 0.04 0.14 -0.04 3.15 3.34 2bjmH1 PHE 29 HB3 0.05 0.02 -0.08 -0.04 3.06 3.01 2bjmH1 PHE 29 HD2 -0.01 0.01 -0.06 -0.04 7.28 7.17 2bjmH1 PHE 29 HE2 -0.02 0.01 -0.15 -0.04 7.38 7.18 2bjmH1 PHE 29 HZ 0.01 0.00 -0.16 -0.04 7.32 7.13 2bjmH1 THR 30 H 0.07 0.04 -0.15 -0.55 8.28 7.70 2bjmH1 THR 30 HA 0.06 0.09 0.31 -0.75 4.39 4.10 2bjmH1 THR 30 HB -0.02 0.06 0.04 -0.04 4.32 4.35 2bjmH1 THR 30 HG23 0.04 -0.00 0.00 -0.04 1.22 1.22 2bjmH1 SER 31 H -0.41 0.12 -0.52 -0.55 8.46 7.11 2bjmH1 SER 31 HA -0.16 0.19 0.83 -0.75 4.49 4.60 2bjmH1 SER 31 HB2 -0.58 -0.09 -0.00 -0.04 3.95 3.24 2bjmH1 SER 31 HB3 -1.94 0.03 0.05 -0.04 3.93 2.02 2bjmH1 TYR 32 H -0.25 0.15 -0.07 -0.55 8.29 7.58 2bjmH1 TYR 32 HA 0.07 0.18 0.20 -0.75 4.56 4.25 2bjmH1 TYR 32 HB2 -0.30 0.14 0.15 -0.04 3.06 3.01 2bjmH1 TYR 32 HB3 -0.05 0.08 0.08 -0.04 2.98 3.05 2bjmH1 TYR 32 HD2 -0.41 0.14 -0.16 -0.04 7.15 6.68 2bjmH1 TYR 32 HE2 -0.07 -0.13 0.05 -0.04 6.85 6.66 2bjmH1 TRP 33 H 0.31 0.23 0.10 -0.55 7.97 8.06 2bjmH1 TRP 33 HA 0.02 0.23 0.85 -0.75 4.62 4.96 2bjmH1 TRP 33 HB2 -0.01 0.06 -0.04 -0.04 3.23 3.19 2bjmH1 TRP 33 HB3 -0.02 0.00 -0.04 -0.04 3.23 3.13 2bjmH1 TRP 33 HD1 -0.01 0.03 0.10 -0.04 7.22 7.30 2bjmH1 TRP 33 HE1 0.06 -0.02 0.09 -0.04 10.20 10.29 2bjmH1 TRP 33 HE3 -0.04 0.02 -0.30 -0.04 7.59 7.23 2bjmH1 TRP 33 HZ2 0.72 0.04 -0.04 -0.04 7.44 8.12 2bjmH1 TRP 33 HZ3 -0.08 -0.05 -0.24 -0.04 7.13 6.71 2bjmH1 TRP 33 HH2 -0.22 -0.08 -0.09 -0.04 7.19 6.77 2bjmH1 MET 34 H -1.23 0.19 0.25 -0.55 8.47 7.13 2bjmH1 MET 34 HA -1.19 0.33 0.77 -0.75 4.52 3.67 2bjmH1 MET 34 HB2 -0.35 0.04 -0.24 -0.04 2.15 1.56 2bjmH1 MET 34 HB3 -0.35 -0.08 -0.05 -0.04 2.03 1.51 2bjmH1 MET 34 HG2 -0.33 -0.09 -0.10 -0.04 2.63 2.06 2bjmH1 MET 34 HG3 -0.79 0.10 -0.07 -0.04 2.56 1.76 2bjmH1 MET 34 HE3 -0.15 -0.00 -0.12 -0.04 2.10 1.78 2bjmH1 HIS 35 H -1.09 0.49 0.29 -0.55 8.41 7.56 2bjmH1 HIS 35 HA -0.35 0.26 0.85 -0.75 4.63 4.65 2bjmH1 HIS 35 HB2 -0.06 0.05 0.00 -0.04 3.26 3.22 2bjmH1 HIS 35 HB3 -0.24 -0.09 -0.08 -0.04 3.20 2.74 2bjmH1 HIS 35 HD2 0.38 -0.05 -0.26 -0.04 6.97 6.99 2bjmH1 HIS 35 HE1 0.32 0.02 -0.00 -0.04 7.75 8.05 2bjmH1 TRP 36 H -0.29 0.20 0.17 -0.55 7.97 7.50 2bjmH1 TRP 36 HA 0.00 0.39 0.76 -0.75 4.62 5.02 2bjmH1 TRP 36 HB2 -0.07 -0.13 0.06 -0.04 3.23 3.05 2bjmH1 TRP 36 HB3 0.06 0.03 -0.08 -0.04 3.23 3.20 2bjmH1 TRP 36 HD1 -0.11 -0.05 -0.36 -0.04 7.22 6.67 2bjmH1 TRP 36 HE1 -0.06 0.05 -0.32 -0.04 10.20 9.83 2bjmH1 TRP 36 HE3 0.07 0.00 -0.33 -0.04 7.59 7.29 2bjmH1 TRP 36 HZ2 -0.07 0.04 -0.54 -0.04 7.44 6.83 2bjmH1 TRP 36 HZ3 -0.01 0.00 -0.23 -0.04 7.13 6.85 2bjmH1 TRP 36 HH2 -0.07 -0.02 -0.65 -0.04 7.19 6.41 2bjmH1 VAL 37 H 0.41 0.85 0.25 -0.55 8.24 9.20 2bjmH1 VAL 37 HA 0.36 0.17 0.92 -0.75 4.13 4.83 2bjmH1 VAL 37 HB 0.68 -0.05 0.01 -0.04 2.12 2.72 2bjmH1 VAL 37 HG13 0.39 0.00 -0.38 -0.04 0.97 0.94 2bjmH1 VAL 37 HG23 0.97 0.01 -0.27 -0.04 0.95 1.61 2bjmH1 LYS 38 H 0.13 0.77 0.22 -0.55 8.42 8.99 2bjmH1 LYS 38 HA -0.23 0.18 0.82 -0.75 4.32 4.33 2bjmH1 LYS 38 HB2 -0.19 -0.02 -0.04 -0.04 1.87 1.58 2bjmH1 LYS 38 HB3 -0.01 0.08 0.14 -0.04 1.79 1.96 2bjmH1 LYS 38 HG2 -0.14 -0.07 -0.56 -0.04 1.46 0.64 2bjmH1 LYS 38 HG3 -0.45 0.04 -0.24 -0.04 1.46 0.77 2bjmH1 LYS 38 HD2 -0.01 -0.03 -0.08 -0.04 1.69 1.53 2bjmH1 LYS 38 HD3 -0.05 0.01 -0.15 -0.04 1.68 1.44 2bjmH1 LYS 38 HE2 0.05 0.11 -0.15 -0.04 2.99 2.95 2bjmH1 LYS 38 HE3 0.17 -0.04 -0.11 -0.04 2.99 2.97 2bjmH1 GLN 39 H 0.01 0.78 0.32 -0.55 8.47 9.03 2bjmH1 GLN 39 HA 0.04 0.39 1.14 -0.75 4.36 5.17 2bjmH1 GLN 39 HB2 0.17 -0.08 0.01 -0.04 2.15 2.22 2bjmH1 GLN 39 HB3 0.25 0.01 0.19 -0.04 2.02 2.43 2bjmH1 GLN 39 HG2 0.06 -0.02 -0.45 -0.04 2.40 1.95 2bjmH1 GLN 39 HG3 0.06 0.04 -0.12 -0.04 2.39 2.33 2bjmH1 GLN 39 HE21 0.07 -0.01 -0.07 -0.04 6.97 6.93 2bjmH1 GLN 39 HE22 0.05 -0.04 -0.12 -0.04 7.69 7.54 2bjmH1 ARG 40 H -0.02 0.24 0.03 -0.55 8.46 8.15 2bjmH1 ARG 40 HA -0.02 0.19 0.88 -0.75 4.34 4.65 2bjmH1 ARG 40 HB2 -0.02 -0.09 -0.01 -0.04 1.90 1.74 2bjmH1 ARG 40 HB3 -0.01 0.09 0.08 -0.04 1.80 1.92 2bjmH1 ARG 40 HG2 -0.07 -0.05 -0.18 -0.04 1.67 1.32 2bjmH1 ARG 40 HG3 -0.05 -0.05 -0.11 -0.04 1.67 1.42 2bjmH1 ARG 40 HD2 -0.01 0.05 0.10 -0.04 3.22 3.32 2bjmH1 ARG 40 HD3 -0.01 0.12 -0.15 -0.04 3.22 3.14 2bjmH1 PRO 41 HA 0.02 0.01 0.52 -0.51 4.44 4.47 2bjmH1 PRO 41 HB2 0.01 0.03 0.13 -0.04 2.28 2.41 2bjmH1 PRO 41 HB3 0.01 0.02 0.09 -0.04 2.02 2.11 2bjmH1 PRO 41 HG2 0.01 0.06 0.09 -0.04 2.03 2.15 2bjmH1 PRO 41 HG3 0.02 0.05 0.06 -0.04 2.03 2.12 2bjmH1 PRO 41 HD2 0.00 0.14 0.20 -0.04 3.68 3.98 2bjmH1 PRO 41 HD3 0.00 0.17 0.24 -0.04 3.65 4.02 2bjmH1 GLY 42 H 0.01 0.14 0.27 -0.55 8.43 8.31 2bjmH1 GLY 42 HA2 0.01 -0.00 0.36 -0.51 4.01 3.87 2bjmH1 GLY 42 HA3 0.01 0.13 0.45 -0.51 4.01 4.09 2bjmH1 ARG 43 H 0.01 0.38 -0.49 -0.55 8.46 7.80 2bjmH1 ARG 43 HA 0.00 0.16 0.75 -0.75 4.34 4.50 2bjmH1 ARG 43 HB2 -0.01 -0.03 -0.06 -0.04 1.90 1.76 2bjmH1 ARG 43 HB3 -0.03 -0.02 0.02 -0.04 1.80 1.73 2bjmH1 ARG 43 HG2 -0.02 -0.01 -0.03 -0.04 1.67 1.57 2bjmH1 ARG 43 HG3 -0.01 0.04 -0.26 -0.04 1.67 1.40 2bjmH1 ARG 43 HD2 -0.02 -0.04 -0.09 -0.04 3.22 3.03 2bjmH1 ARG 43 HD3 -0.03 -0.01 -0.05 -0.04 3.22 3.09 2bjmH1 GLY 44 H 0.02 -0.06 -0.03 -0.55 8.43 7.81 2bjmH1 GLY 44 HA2 0.03 -0.02 0.30 -0.51 4.01 3.81 2bjmH1 GLY 44 HA3 0.05 0.08 0.53 -0.51 4.01 4.16 2bjmH1 LEU 45 H 0.09 0.16 0.17 -0.55 8.37 8.24 2bjmH1 LEU 45 HA 0.08 0.27 0.89 -0.75 4.35 4.84 2bjmH1 LEU 45 HB2 0.12 -0.04 0.10 -0.04 1.64 1.78 2bjmH1 LEU 45 HB3 0.17 -0.01 -0.17 -0.04 1.64 1.58 2bjmH1 LEU 45 HG 0.01 -0.04 -0.24 -0.04 1.64 1.33 2bjmH1 LEU 45 HD13 -0.12 -0.00 -0.05 -0.04 0.93 0.72 2bjmH1 LEU 45 HD23 -0.03 0.01 -0.16 -0.04 0.89 0.67 2bjmH1 GLU 46 H -0.00 1.18 0.28 -0.55 8.60 9.51 2bjmH1 GLU 46 HA -0.61 0.12 1.04 -0.75 4.29 4.08 2bjmH1 GLU 46 HB2 -0.17 -0.02 0.14 -0.04 2.09 1.99 2bjmH1 GLU 46 HB3 -0.57 0.06 0.02 -0.04 1.99 1.46 2bjmH1 GLU 46 HG2 -0.58 0.01 -0.02 -0.04 2.34 1.71 2bjmH1 GLU 46 HG3 -0.18 0.06 -0.24 -0.04 2.34 1.94 2bjmH1 TRP 47 H 0.61 0.17 0.09 -0.55 7.97 8.30 2bjmH1 TRP 47 HA 0.33 0.00 0.56 -0.75 4.62 4.75 2bjmH1 TRP 47 HB2 0.30 0.07 -0.02 -0.04 3.23 3.54 2bjmH1 TRP 47 HB3 0.26 0.00 0.10 -0.04 3.23 3.55 2bjmH1 TRP 47 HD1 0.08 0.06 -0.10 -0.04 7.22 7.23 2bjmH1 TRP 47 HE1 0.15 -0.03 0.01 -0.04 10.20 10.29 2bjmH1 TRP 47 HE3 0.11 0.02 0.14 -0.04 7.59 7.82 2bjmH1 TRP 47 HZ2 0.10 -0.02 0.03 -0.04 7.44 7.51 2bjmH1 TRP 47 HZ3 0.06 0.09 0.14 -0.04 7.13 7.37 2bjmH1 TRP 47 HH2 0.06 -0.00 0.04 -0.04 7.19 7.26 2bjmH1 ILE 48 H 0.04 0.39 0.38 -0.55 8.25 8.50 2bjmH1 ILE 48 HA -0.99 0.16 1.06 -0.75 4.18 3.67 2bjmH1 ILE 48 HB 0.06 0.10 0.09 -0.04 1.89 2.10 2bjmH1 ILE 48 HG12 -0.03 -0.02 -0.07 -0.04 1.49 1.33 2bjmH1 ILE 48 HG13 0.01 0.14 -0.24 -0.04 1.21 1.08 2bjmH1 ILE 48 HG23 -0.12 -0.03 -0.17 -0.04 0.93 0.58 2bjmH1 ILE 48 HD13 0.33 -0.02 -0.12 -0.04 0.88 1.04 2bjmH1 GLY 49 H -0.13 0.06 0.27 -0.55 8.43 8.08 2bjmH1 GLY 49 HA2 0.11 0.44 0.93 -0.51 4.01 4.98 2bjmH1 GLY 49 HA3 0.21 -0.07 0.18 -0.51 4.01 3.83 2bjmH1 ARG 50 H 0.11 0.09 0.12 -0.55 8.46 8.23 2bjmH1 ARG 50 HA -0.04 0.39 0.47 -0.75 4.34 4.41 2bjmH1 ARG 50 HB2 0.60 0.07 0.35 -0.04 1.90 2.87 2bjmH1 ARG 50 HB3 0.32 0.13 0.03 -0.04 1.80 2.24 2bjmH1 ARG 50 HG2 0.17 0.00 0.03 -0.04 1.67 1.83 2bjmH1 ARG 50 HG3 0.07 -0.33 0.10 -0.04 1.67 1.46 2bjmH1 ARG 50 HD2 0.16 0.61 0.14 -0.04 3.22 4.09 2bjmH1 ARG 50 HD3 0.31 -0.18 0.22 -0.04 3.22 3.53 2bjmH1 ILE 51 H -0.07 0.24 0.31 -0.55 8.25 8.18 2bjmH1 ILE 51 HA 0.07 -0.07 0.31 -0.75 4.18 3.74 2bjmH1 ILE 51 HB 0.14 0.12 0.01 -0.04 1.89 2.13 2bjmH1 ILE 51 HG12 0.19 0.24 -0.33 -0.04 1.49 1.55 2bjmH1 ILE 51 HG13 0.16 -0.01 -0.53 -0.04 1.21 0.78 2bjmH1 ILE 51 HG23 -0.02 0.02 -0.18 -0.04 0.93 0.70 2bjmH1 ILE 51 HD13 0.11 -0.11 -0.24 -0.04 0.88 0.61 2bjmH1 ASP 52 H 0.09 0.10 -0.06 -0.55 8.40 7.98 2bjmH1 ASP 52 HA 0.12 0.29 0.64 -0.75 4.63 4.94 2bjmH1 ASP 52 HB2 0.11 0.17 -0.16 -0.04 2.71 2.78 2bjmH1 ASP 52 HB3 0.07 -0.26 -0.21 -0.04 2.70 2.27 2bjmH1 PRO 53 HA 0.07 0.07 0.19 -0.51 4.44 4.26 2bjmH1 PRO 53 HB2 0.07 0.03 -0.13 -0.04 2.28 2.21 2bjmH1 PRO 53 HB3 0.05 -0.04 -0.06 -0.04 2.02 1.94 2bjmH1 PRO 53 HG2 0.22 0.10 -0.13 -0.04 2.03 2.18 2bjmH1 PRO 53 HG3 0.37 0.05 -0.08 -0.04 2.03 2.33 2bjmH1 PRO 53 HD2 0.11 0.05 0.10 -0.04 3.68 3.90 2bjmH1 PRO 53 HD3 0.15 0.28 0.16 -0.04 3.65 4.21 2bjmH1 ASN 54 H 0.06 0.09 -0.10 -0.55 8.53 8.03 2bjmH1 ASN 54 HA 0.03 0.10 0.33 -0.75 4.76 4.46 2bjmH1 ASN 54 HB2 0.03 -0.05 0.11 -0.04 2.88 2.93 2bjmH1 ASN 54 HB3 0.03 0.03 0.06 -0.04 2.79 2.86 2bjmH1 ASN 54 HD21 0.05 0.17 0.06 -0.04 7.03 7.27 2bjmH1 ASN 54 HD22 0.04 -0.02 0.03 -0.04 7.74 7.74 2bjmH1 GLY 55 H 0.03 0.04 0.06 -0.55 8.43 8.01 2bjmH1 GLY 55 HA2 0.02 0.13 0.71 -0.51 4.01 4.36 2bjmH1 GLY 55 HA3 0.02 0.00 0.33 -0.51 4.01 3.85 2bjmH1 GLY 56 H 0.04 -0.02 -0.06 -0.55 8.43 7.84 2bjmH1 GLY 56 HA2 0.05 0.37 0.18 -0.51 4.01 4.10 2bjmH1 GLY 56 HA3 0.03 0.22 0.78 -0.51 4.01 4.53 2bjmH1 GLY 57 H 0.05 0.10 -0.05 -0.55 8.43 7.98 2bjmH1 GLY 57 HA2 0.01 0.08 0.27 -0.51 4.01 3.87 2bjmH1 GLY 57 HA3 0.04 0.09 0.41 -0.51 4.01 4.05 2bjmH1 THR 58 H -0.04 0.25 0.03 -0.55 8.28 7.98 2bjmH1 THR 58 HA 0.00 0.09 0.24 -0.75 4.39 3.97 2bjmH1 THR 58 HB 0.14 0.14 0.15 -0.04 4.32 4.72 2bjmH1 THR 58 HG23 0.08 -0.01 -0.03 -0.04 1.22 1.22 2bjmH1 LYS 59 H -0.07 0.14 0.04 -0.55 8.42 7.98 2bjmH1 LYS 59 HA -0.54 0.17 0.81 -0.75 4.32 4.00 2bjmH1 LYS 59 HB2 0.01 0.01 -0.01 -0.04 1.87 1.84 2bjmH1 LYS 59 HB3 -0.03 0.11 -0.12 -0.04 1.79 1.71 2bjmH1 LYS 59 HG2 -0.08 -0.10 -0.37 -0.04 1.46 0.87 2bjmH1 LYS 59 HG3 -0.02 0.03 -0.12 -0.04 1.46 1.32 2bjmH1 LYS 59 HD2 -0.04 0.03 -0.06 -0.04 1.69 1.58 2bjmH1 LYS 59 HD3 -0.17 0.03 -0.05 -0.04 1.68 1.45 2bjmH1 LYS 59 HE2 -0.03 0.00 -0.05 -0.04 2.99 2.88 2bjmH1 LYS 59 HE3 -0.04 -0.02 -0.10 -0.04 2.99 2.80 2bjmH1 TYR 60 H -0.28 0.08 0.11 -0.55 8.29 7.65 2bjmH1 TYR 60 HA -0.01 0.43 0.82 -0.75 4.56 5.04 2bjmH1 TYR 60 HB2 0.16 -0.12 0.14 -0.04 3.06 3.19 2bjmH1 TYR 60 HB3 0.12 0.02 0.01 -0.04 2.98 3.10 2bjmH1 TYR 60 HD2 0.04 -0.07 -0.15 -0.04 7.15 6.93 2bjmH1 TYR 60 HE2 0.02 -0.05 0.02 -0.04 6.85 6.80 2bjmH1 ASN 61 H 0.56 0.13 0.30 -0.55 8.53 8.97 2bjmH1 ASN 61 HA 0.27 0.19 0.60 -0.75 4.76 5.07 2bjmH1 ASN 61 HB2 0.42 0.26 -0.14 -0.04 2.88 3.38 2bjmH1 ASN 61 HB3 1.07 -0.12 0.07 -0.04 2.79 3.77 2bjmH1 ASN 61 HD21 0.23 0.06 0.00 -0.04 7.03 7.28 2bjmH1 ASN 61 HD22 0.30 -0.05 -0.04 -0.04 7.74 7.91 2bjmH1 GLU 62 H 0.17 0.27 0.14 -0.55 8.60 8.64 2bjmH1 GLU 62 HA 0.10 0.08 0.30 -0.75 4.29 4.01 2bjmH1 GLU 62 HB2 0.05 0.06 0.19 -0.04 2.09 2.35 2bjmH1 GLU 62 HB3 0.07 0.05 0.13 -0.04 1.99 2.19 2bjmH1 GLU 62 HG2 0.07 0.06 0.07 -0.04 2.34 2.49 2bjmH1 GLU 62 HG3 0.11 -0.06 0.15 -0.04 2.34 2.50 2bjmH1 LYS 63 H 0.01 -0.09 -0.83 -0.55 8.42 6.95 2bjmH1 LYS 63 HA -0.14 0.19 0.70 -0.75 4.32 4.32 2bjmH1 LYS 63 HB2 -0.32 -0.05 -0.01 -0.04 1.87 1.44 2bjmH1 LYS 63 HB3 -0.88 0.05 -0.05 -0.04 1.79 0.86 2bjmH1 LYS 63 HG2 -0.14 0.04 0.09 -0.04 1.46 1.41 2bjmH1 LYS 63 HG3 -0.22 0.01 0.00 -0.04 1.46 1.22 2bjmH1 LYS 63 HD2 -0.31 0.01 -0.02 -0.04 1.69 1.33 2bjmH1 LYS 63 HD3 -0.19 -0.02 0.10 -0.04 1.68 1.53 2bjmH1 LYS 63 HE2 -0.10 -0.01 0.02 -0.04 2.99 2.85 2bjmH1 LYS 63 HE3 -0.10 0.00 0.03 -0.04 2.99 2.89 2bjmH1 PHE 64 H 0.05 0.13 0.25 -0.55 8.34 8.21 2bjmH1 PHE 64 HA -0.04 0.11 0.65 -0.75 4.62 4.59 2bjmH1 PHE 64 HB2 0.13 -0.25 0.21 -0.04 3.15 3.19 2bjmH1 PHE 64 HB3 -0.03 0.05 0.06 -0.04 3.06 3.10 2bjmH1 PHE 64 HD2 0.06 -0.12 0.08 -0.04 7.28 7.27 2bjmH1 PHE 64 HE2 0.02 -0.00 -0.02 -0.04 7.38 7.33 2bjmH1 PHE 64 HZ -0.20 0.05 0.01 -0.04 7.32 7.14 2bjmH1 LYS 65 H 0.25 0.76 0.28 -0.55 8.42 9.16 2bjmH1 LYS 65 HA 0.24 0.09 0.38 -0.75 4.32 4.27 2bjmH1 LYS 65 HB2 0.11 -0.04 -0.08 -0.04 1.87 1.82 2bjmH1 LYS 65 HB3 0.14 0.04 0.04 -0.04 1.79 1.97 2bjmH1 LYS 65 HG2 0.29 -0.09 -0.21 -0.04 1.46 1.40 2bjmH1 LYS 65 HG3 0.16 -0.06 -0.27 -0.04 1.46 1.25 2bjmH1 LYS 65 HD2 0.16 0.05 -0.01 -0.04 1.69 1.86 2bjmH1 LYS 65 HD3 0.37 0.03 0.02 -0.04 1.68 2.06 2bjmH1 LYS 65 HE2 0.15 -0.04 -0.24 -0.04 2.99 2.82 2bjmH1 LYS 65 HE3 0.11 -0.00 -0.10 -0.04 2.99 2.96 2bjmH1 SER 66 H -0.01 -0.01 -0.92 -0.55 8.46 6.98 2bjmH1 SER 66 HA -0.02 0.17 0.88 -0.75 4.49 4.76 2bjmH1 SER 66 HB2 -0.02 -0.04 -0.06 -0.04 3.95 3.79 2bjmH1 SER 66 HB3 -0.04 -0.04 0.13 -0.04 3.93 3.94 2bjmH1 LYS 67 H -0.06 0.10 0.12 -0.55 8.42 8.03 2bjmH1 LYS 67 HA -0.08 0.01 -0.04 -0.75 4.32 3.46 2bjmH1 LYS 67 HB2 -0.07 -0.05 0.04 -0.04 1.87 1.74 2bjmH1 LYS 67 HB3 -0.07 0.46 0.10 -0.04 1.79 2.24 2bjmH1 LYS 67 HG2 -0.05 0.10 0.04 -0.04 1.46 1.51 2bjmH1 LYS 67 HG3 -0.05 -0.13 0.08 -0.04 1.46 1.31 2bjmH1 LYS 67 HD2 -0.06 -0.01 0.14 -0.04 1.69 1.72 2bjmH1 LYS 67 HD3 -0.05 -0.00 0.06 -0.04 1.68 1.65 2bjmH1 LYS 67 HE2 -0.05 -0.03 0.04 -0.04 2.99 2.91 2bjmH1 LYS 67 HE3 -0.06 -0.01 0.04 -0.04 2.99 2.91 2bjmH1 ALA 68 H -0.11 0.26 -0.16 -0.55 8.40 7.84 2bjmH1 ALA 68 HA -0.21 0.40 0.91 -0.75 4.34 4.70 2bjmH1 ALA 68 HB3 -0.04 -0.05 0.06 -0.04 1.41 1.33 2bjmH1 THR 69 H -0.30 0.45 0.38 -0.55 8.28 8.27 2bjmH1 THR 69 HA -0.69 0.11 0.80 -0.75 4.39 3.87 2bjmH1 THR 69 HB -0.17 -0.04 0.04 -0.04 4.32 4.10 2bjmH1 THR 69 HG23 -0.00 -0.02 -0.16 -0.04 1.22 0.99 2bjmH1 LEU 70 H 0.33 0.20 0.21 -0.55 8.37 8.56 2bjmH1 LEU 70 HA -0.01 0.25 1.05 -0.75 4.35 4.89 2bjmH1 LEU 70 HB2 0.24 0.23 0.19 -0.04 1.64 2.26 2bjmH1 LEU 70 HB3 0.24 0.11 0.22 -0.04 1.64 2.17 2bjmH1 LEU 70 HG 0.40 -0.10 -0.14 -0.04 1.64 1.76 2bjmH1 LEU 70 HD13 0.49 0.01 -0.11 -0.04 0.93 1.28 2bjmH1 LEU 70 HD23 -0.37 0.01 -0.29 -0.04 0.89 0.20 2bjmH1 THR 71 H 0.22 0.46 0.38 -0.55 8.28 8.78 2bjmH1 THR 71 HA 0.11 0.13 0.78 -0.75 4.39 4.66 2bjmH1 THR 71 HB 0.15 -0.04 -0.11 -0.04 4.32 4.28 2bjmH1 THR 71 HG23 -0.03 -0.01 0.11 -0.04 1.22 1.24 2bjmH1 VAL 72 H 0.11 0.20 0.17 -0.55 8.24 8.17 2bjmH1 VAL 72 HA 0.12 0.29 1.02 -0.75 4.13 4.80 2bjmH1 VAL 72 HB -0.12 -0.10 0.08 -0.04 2.12 1.94 2bjmH1 VAL 72 HG13 0.18 -0.01 -0.22 -0.04 0.97 0.89 2bjmH1 VAL 72 HG23 0.05 -0.04 -0.05 -0.04 0.95 0.87 2bjmH1 ASP 73 H -0.24 0.23 0.22 -0.55 8.40 8.06 2bjmH1 ASP 73 HA 0.03 0.09 0.62 -0.75 4.63 4.62 2bjmH1 ASP 73 HB2 0.56 0.17 -0.15 -0.04 2.71 3.24 2bjmH1 ASP 73 HB3 -0.04 -0.14 0.10 -0.04 2.70 2.57 2bjmH1 LYS 74 H -0.04 0.18 0.13 -0.55 8.42 8.13 2bjmH1 LYS 74 HA -0.13 0.14 0.40 -0.75 4.32 3.98 2bjmH1 LYS 74 HB2 -0.03 0.01 0.16 -0.04 1.87 1.97 2bjmH1 LYS 74 HB3 -0.03 0.05 -0.02 -0.04 1.79 1.75 2bjmH1 LYS 74 HG2 -0.03 0.00 -0.04 -0.04 1.46 1.34 2bjmH1 LYS 74 HG3 -0.05 -0.05 -0.11 -0.04 1.46 1.20 2bjmH1 LYS 74 HD2 -0.01 0.00 -0.01 -0.04 1.69 1.63 2bjmH1 LYS 74 HD3 -0.01 0.02 -0.05 -0.04 1.68 1.60 2bjmH1 LYS 74 HE2 -0.01 0.07 -0.03 -0.04 2.99 2.97 2bjmH1 LYS 74 HE3 -0.02 -0.07 0.03 -0.04 2.99 2.89 2bjmH1 PRO 75 HA -0.03 0.11 0.31 -0.51 4.44 4.32 2bjmH1 PRO 75 HB2 -0.02 0.07 -0.05 -0.04 2.28 2.24 2bjmH1 PRO 75 HB3 -0.02 0.04 0.09 -0.04 2.02 2.10 2bjmH1 PRO 75 HG2 -0.02 -0.03 0.05 -0.04 2.03 1.99 2bjmH1 PRO 75 HG3 -0.01 0.09 0.07 -0.04 2.03 2.13 2bjmH1 PRO 75 HD2 -0.03 -0.08 0.20 -0.04 3.68 3.74 2bjmH1 PRO 75 HD3 -0.02 0.17 0.18 -0.04 3.65 3.93 2bjmH1 SER 76 H -0.04 -0.03 -0.26 -0.55 8.46 7.58 2bjmH1 SER 76 HA -0.03 0.15 0.71 -0.75 4.49 4.56 2bjmH1 SER 76 HB2 -0.04 0.04 0.03 -0.04 3.95 3.94 2bjmH1 SER 76 HB3 -0.02 -0.04 0.01 -0.04 3.93 3.84 2bjmH1 SER 77 H -0.11 -0.15 -0.37 -0.55 8.46 7.28 2bjmH1 SER 77 HA -0.33 0.45 0.62 -0.75 4.49 4.46 2bjmH1 SER 77 HB2 -0.12 -0.14 0.18 -0.04 3.95 3.82 2bjmH1 SER 77 HB3 -0.08 0.10 0.23 -0.04 3.93 4.14 2bjmH1 THR 78 H -0.35 0.32 0.31 -0.55 8.28 8.01 2bjmH1 THR 78 HA -0.10 0.20 0.62 -0.75 4.39 4.36 2bjmH1 THR 78 HB -0.35 -0.06 -0.12 -0.04 4.32 3.75 2bjmH1 THR 78 HG23 -0.22 0.07 -0.13 -0.04 1.22 0.89 2bjmH1 ALA 79 H 0.09 0.61 0.30 -0.55 8.40 8.85 2bjmH1 ALA 79 HA 0.16 0.25 1.04 -0.75 4.34 5.03 2bjmH1 ALA 79 HB3 0.27 0.00 0.07 -0.04 1.41 1.71 2bjmH1 TYR 80 H 0.34 0.68 0.27 -0.55 8.29 9.02 2bjmH1 TYR 80 HA 0.10 0.32 1.03 -0.75 4.56 5.26 2bjmH1 TYR 80 HB2 0.00 -0.12 -0.07 -0.04 3.06 2.83 2bjmH1 TYR 80 HB3 -0.08 0.02 -0.15 -0.04 2.98 2.74 2bjmH1 TYR 80 HD2 -0.02 -0.01 -0.38 -0.04 7.15 6.70 2bjmH1 TYR 80 HE2 -0.04 -0.01 -0.29 -0.04 6.85 6.47 2bjmH1 MET 81 H -0.37 0.62 0.32 -0.55 8.47 8.50 2bjmH1 MET 81 HA -0.53 0.28 0.76 -0.75 4.52 4.28 2bjmH1 MET 81 HB2 -2.88 0.01 -0.01 -0.04 2.15 -0.77 2bjmH1 MET 81 HB3 -1.79 -0.07 0.08 -0.04 2.03 0.21 2bjmH1 MET 81 HG2 -0.67 -0.04 -0.40 -0.04 2.63 1.48 2bjmH1 MET 81 HG3 -0.62 0.08 -0.07 -0.04 2.56 1.90 2bjmH1 MET 81 HE3 -0.16 0.01 -0.15 -0.04 2.10 1.75 2bjmH1 GLN 82 H -0.27 0.94 0.36 -0.55 8.47 8.95 2bjmH1 GLN 82 HA -0.21 0.27 1.21 -0.75 4.36 4.87 2bjmH1 GLN 82 HB2 -0.15 0.02 0.10 -0.04 2.15 2.07 2bjmH1 GLN 82 HB3 -0.14 0.01 -0.10 -0.04 2.02 1.75 2bjmH1 GLN 82 HG2 -0.12 -0.01 -0.11 -0.04 2.40 2.12 2bjmH1 GLN 82 HG3 -0.12 0.02 -0.11 -0.04 2.39 2.14 2bjmH1 GLN 82 HE21 -0.04 -0.08 -0.37 -0.04 6.97 6.44 2bjmH1 GLN 82 HE22 -0.12 0.12 -0.23 -0.04 7.69 7.42 2bjmH1 LEU 83 H -0.19 0.74 0.27 -0.55 8.37 8.65 2bjmH1 LEU 83 HA -0.16 0.26 0.81 -0.75 4.35 4.51 2bjmH1 LEU 83 HB2 -0.21 -0.03 0.12 -0.04 1.64 1.48 2bjmH1 LEU 83 HB3 -0.13 -0.03 0.01 -0.04 1.64 1.45 2bjmH1 LEU 83 HG -0.28 0.02 -0.21 -0.04 1.64 1.14 2bjmH1 LEU 83 HD13 -0.44 -0.01 -0.12 -0.04 0.93 0.32 2bjmH1 LEU 83 HD23 -0.06 -0.00 -0.08 -0.04 0.89 0.71 2bjmH1 SER 84 H -0.11 0.71 0.13 -0.55 8.46 8.64 2bjmH1 SER 84 HA -0.07 0.01 0.77 -0.75 4.49 4.45 2bjmH1 SER 84 HB2 -0.07 0.04 0.06 -0.04 3.95 3.94 2bjmH1 SER 84 HB3 -0.06 -0.05 0.07 -0.04 3.93 3.85 2bjmH1 SER 85 H -0.05 0.13 0.03 -0.55 8.46 8.03 2bjmH1 SER 85 HA -0.04 0.09 0.28 -0.75 4.49 4.07 2bjmH1 SER 85 HB2 -0.03 -0.03 0.12 -0.04 3.95 3.97 2bjmH1 SER 85 HB3 -0.04 -0.03 -0.05 -0.04 3.93 3.77 2bjmH1 LEU 86 H -0.04 0.79 -0.08 -0.55 8.37 8.50 2bjmH1 LEU 86 HA -0.04 0.05 0.24 -0.75 4.35 3.85 2bjmH1 LEU 86 HB2 -0.04 0.04 -0.01 -0.04 1.64 1.59 2bjmH1 LEU 86 HB3 -0.03 -0.02 -0.23 -0.04 1.64 1.32 2bjmH1 LEU 86 HG -0.07 0.17 -0.15 -0.04 1.64 1.56 2bjmH1 LEU 86 HD13 -0.07 -0.04 -0.19 -0.04 0.93 0.59 2bjmH1 LEU 86 HD23 -0.05 -0.02 -0.10 -0.04 0.89 0.69 2bjmH1 THR 87 H -0.01 0.15 0.18 -0.55 8.28 8.05 2bjmH1 THR 87 HA -0.01 0.18 0.87 -0.75 4.39 4.67 2bjmH1 THR 87 HB -0.01 -0.13 0.17 -0.04 4.32 4.31 2bjmH1 THR 87 HG23 -0.02 0.10 -0.02 -0.04 1.22 1.24 2bjmH1 SER 88 H -0.01 0.20 0.14 -0.55 8.46 8.25 2bjmH1 SER 88 HA 0.00 0.18 0.52 -0.75 4.49 4.43 2bjmH1 SER 88 HB2 0.00 0.11 0.13 -0.04 3.95 4.15 2bjmH1 SER 88 HB3 -0.00 -0.01 0.09 -0.04 3.93 3.96 2bjmH1 GLU 89 H -0.00 0.00 -0.21 -0.55 8.60 7.85 2bjmH1 GLU 89 HA 0.00 0.19 0.55 -0.75 4.29 4.28 2bjmH1 GLU 89 HB2 -0.01 -0.02 -0.01 -0.04 2.09 2.01 2bjmH1 GLU 89 HB3 -0.01 0.07 0.07 -0.04 1.99 2.08 2bjmH1 GLU 89 HG2 -0.01 0.04 0.02 -0.04 2.34 2.35 2bjmH1 GLU 89 HG3 -0.01 0.04 -0.02 -0.04 2.34 2.32 2bjmH1 ASP 90 H 0.02 0.21 -0.55 -0.55 8.40 7.53 2bjmH1 ASP 90 HA 0.09 0.12 0.41 -0.75 4.63 4.50 2bjmH1 ASP 90 HB2 0.03 0.18 0.02 -0.04 2.71 2.89 2bjmH1 ASP 90 HB3 0.07 0.00 -0.00 -0.04 2.70 2.73 2bjmH1 SER 91 H 0.04 0.17 -0.50 -0.55 8.46 7.63 2bjmH1 SER 91 HA 0.09 0.12 0.45 -0.75 4.49 4.40 2bjmH1 SER 91 HB2 0.03 -0.08 0.14 -0.04 3.95 4.00 2bjmH1 SER 91 HB3 0.03 0.06 0.18 -0.04 3.93 4.15 2bjmH1 ALA 92 H 0.12 0.32 0.40 -0.55 8.40 8.70 2bjmH1 ALA 92 HA -0.02 0.04 0.54 -0.75 4.34 4.15 2bjmH1 ALA 92 HB3 -0.23 0.07 -0.22 -0.04 1.41 0.99 2bjmH1 VAL 93 H -0.08 0.64 0.29 -0.55 8.24 8.54 2bjmH1 VAL 93 HA 0.01 0.30 0.94 -0.75 4.13 4.62 2bjmH1 VAL 93 HB 0.03 -0.01 0.14 -0.04 2.12 2.25 2bjmH1 VAL 93 HG13 -0.34 -0.00 -0.37 -0.04 0.97 0.22 2bjmH1 VAL 93 HG23 0.01 -0.01 -0.09 -0.04 0.95 0.83 2bjmH1 TYR 94 H 0.22 0.67 0.20 -0.55 8.29 8.83 2bjmH1 TYR 94 HA 0.20 0.28 0.93 -0.75 4.56 5.21 2bjmH1 TYR 94 HB2 0.14 -0.02 0.12 -0.04 3.06 3.25 2bjmH1 TYR 94 HB3 0.34 -0.02 -0.13 -0.04 2.98 3.13 2bjmH1 TYR 94 HD2 0.08 0.05 -0.15 -0.04 7.15 7.09 2bjmH1 TYR 94 HE2 0.03 0.05 -0.07 -0.04 6.85 6.82 2bjmH1 TYR 95 H 0.46 0.89 0.35 -0.55 8.29 9.43 2bjmH1 TYR 95 HA 0.14 0.00 0.76 -0.75 4.56 4.70 2bjmH1 TYR 95 HB2 0.58 0.00 0.07 -0.04 3.06 3.67 2bjmH1 TYR 95 HB3 0.46 0.05 -0.14 -0.04 2.98 3.31 2bjmH1 TYR 95 HD2 0.33 0.10 -0.20 -0.04 7.15 7.34 2bjmH1 TYR 95 HE2 0.14 0.06 -0.18 -0.04 6.85 6.83 2bjmH1 CYS 96 H -0.24 0.09 0.16 -0.55 8.50 7.95 2bjmH1 CYS 96 HA -0.96 0.43 0.91 -0.75 4.58 4.20 2bjmH1 CYS 96 HB2 -1.58 0.13 0.05 -0.04 2.97 1.54 2bjmH1 CYS 96 HB3 -1.42 -0.03 -0.03 -0.04 2.97 1.46 2bjmH1 ALA 97 H -0.85 0.36 0.15 -0.55 8.40 7.51 2bjmH1 ALA 97 HA -0.76 0.18 0.76 -0.75 4.34 3.75 2bjmH1 ALA 97 HB3 -2.26 -0.01 -0.11 -0.04 1.41 -1.01 2bjmH1 ARG 98 HA -0.19 0.20 0.28 -0.75 4.34 3.87 2bjmH1 ARG 98 HB2 0.05 0.01 -0.11 -0.04 1.90 1.82 2bjmH1 ARG 98 HB3 -0.11 -0.02 -0.07 -0.04 1.80 1.56 2bjmH1 ARG 98 HG2 -0.00 0.11 0.12 -0.04 1.67 1.86 2bjmH1 ARG 98 HG3 -0.04 -0.06 0.07 -0.04 1.67 1.61 2bjmH1 ARG 98 HD2 0.13 0.02 -0.26 -0.04 3.22 3.07 2bjmH1 ARG 98 HD3 0.05 0.14 -0.19 -0.04 3.22 3.17 2bjmH1 MET 99 H 0.06 0.06 0.16 -0.55 8.47 8.20 2bjmH1 MET 99 HA -0.33 0.25 1.03 -0.75 4.52 4.72 2bjmH1 MET 99 HB2 -0.63 -0.16 0.09 -0.04 2.15 1.41 2bjmH1 MET 99 HB3 -0.35 0.03 -0.30 -0.04 2.03 1.36 2bjmH1 MET 99 HG2 -0.09 -0.01 -0.14 -0.04 2.63 2.35 2bjmH1 MET 99 HG3 -0.02 -0.04 -0.62 -0.04 2.56 1.84 2bjmH1 MET 99 HE3 -0.09 -0.04 -0.07 -0.04 2.10 1.85 2bjmH1 TRP 100 H -1.17 0.05 0.09 -0.55 7.97 6.39 2bjmH1 TRP 100 HA -0.53 -0.06 0.28 -0.75 4.62 3.55 2bjmH1 TRP 100 HB2 -0.21 -0.03 0.08 -0.04 3.23 3.03 2bjmH1 TRP 100 HB3 -0.31 -0.01 -0.20 -0.04 3.23 2.67 2bjmH1 TRP 100 HD1 -0.47 -0.08 -0.27 -0.04 7.22 6.35 2bjmH1 TRP 100 HE1 -0.46 -0.11 0.08 -0.04 10.20 9.66 2bjmH1 TRP 100 HE3 -0.14 -0.18 0.06 -0.04 7.59 7.29 2bjmH1 TRP 100 HZ2 -0.01 -0.04 0.01 -0.04 7.44 7.35 2bjmH1 TRP 100 HZ3 -0.10 0.01 0.00 -0.04 7.13 7.00 2bjmH1 TRP 100 HH2 -0.02 -0.03 -0.01 -0.04 7.19 7.08 2bjmH1 TYR 101 H -0.80 0.17 0.15 -0.55 8.29 7.25 2bjmH1 TYR 101 HA -1.21 0.03 0.30 -0.75 4.56 2.93 2bjmH1 TYR 101 HB2 -0.31 0.31 0.37 -0.04 3.06 3.38 2bjmH1 TYR 101 HB3 -0.49 -0.03 0.18 -0.04 2.98 2.60 2bjmH1 TYR 101 HD2 -0.66 0.04 -0.11 -0.04 7.15 6.38 2bjmH1 TYR 101 HE2 -0.10 -0.04 -0.04 -0.04 6.85 6.63 2bjmH1 TYR 102 H 0.21 -0.14 -0.16 -0.55 8.29 7.66 2bjmH1 TYR 102 HA 0.04 0.27 0.71 -0.75 4.56 4.83 2bjmH1 TYR 102 HB2 0.17 0.21 -0.00 -0.04 3.06 3.40 2bjmH1 TYR 102 HB3 0.30 -0.13 -0.03 -0.04 2.98 3.08 2bjmH1 TYR 102 HD2 0.13 -0.04 -0.01 -0.04 7.15 7.19 2bjmH1 TYR 102 HE2 0.06 -0.01 -0.08 -0.04 6.85 6.78 2bjmH1 GLY 103 H 0.08 -0.25 0.16 -0.55 8.43 7.88 2bjmH1 GLY 103 HA2 -0.10 0.06 0.26 -0.51 4.01 3.72 2bjmH1 GLY 103 HA3 -0.44 0.20 0.73 -0.51 4.01 3.98 2bjmH1 THR 104 H 0.23 -0.29 0.18 -0.55 8.28 7.85 2bjmH1 THR 104 HA -0.16 0.21 0.78 -0.75 4.39 4.47 2bjmH1 THR 104 HB 0.45 0.03 0.03 -0.04 4.32 4.79 2bjmH1 THR 104 HG23 0.34 0.03 0.01 -0.04 1.22 1.57 2bjmH1 TYR 105 H -0.11 0.06 0.12 -0.55 8.29 7.81 2bjmH1 TYR 105 HA -0.45 0.19 0.58 -0.75 4.56 4.12 2bjmH1 TYR 105 HB2 -0.93 -0.00 0.10 -0.04 3.06 2.19 2bjmH1 TYR 105 HB3 -1.00 -0.14 0.24 -0.04 2.98 2.05 2bjmH1 TYR 105 HD2 -0.29 -0.00 0.05 -0.04 7.15 6.87 2bjmH1 TYR 105 HE2 -0.11 0.01 0.01 -0.04 6.85 6.72 2bjmH1 TYR 106 H -0.41 0.06 0.15 -0.55 8.29 7.53 2bjmH1 TYR 106 HA -0.26 0.05 0.32 -0.75 4.56 3.92 2bjmH1 TYR 106 HB2 -0.08 0.04 -0.27 -0.04 3.06 2.71 2bjmH1 TYR 106 HB3 0.04 0.03 0.15 -0.04 2.98 3.16 2bjmH1 TYR 106 HD2 -0.08 0.02 0.03 -0.04 7.15 7.08 2bjmH1 TYR 106 HE2 -0.12 0.01 0.03 -0.04 6.85 6.72 2bjmH1 PHE 107 H 0.42 0.26 0.16 -0.55 8.34 8.63 2bjmH1 PHE 107 HA -0.43 0.14 0.88 -0.75 4.62 4.46 2bjmH1 PHE 107 HB2 0.07 -0.01 0.05 -0.04 3.15 3.22 2bjmH1 PHE 107 HB3 -0.13 -0.07 -0.28 -0.04 3.06 2.54 2bjmH1 PHE 107 HD2 0.03 -0.16 0.06 -0.04 7.28 7.17 2bjmH1 PHE 107 HE2 0.04 -0.00 -0.03 -0.04 7.38 7.35 2bjmH1 PHE 107 HZ 0.22 0.03 -0.02 -0.04 7.32 7.50 2bjmH1 ASP 108 H 0.33 0.13 0.10 -0.55 8.40 8.41 2bjmH1 ASP 108 HA -0.04 -0.04 0.57 -0.75 4.63 4.37 2bjmH1 ASP 108 HB2 0.16 0.04 -0.06 -0.04 2.71 2.80 2bjmH1 ASP 108 HB3 0.30 0.04 0.11 -0.04 2.70 3.11 2bjmH1 TYR 109 H -0.02 0.18 0.07 -0.55 8.29 7.97 2bjmH1 TYR 109 HA -0.26 0.13 0.72 -0.75 4.56 4.39 2bjmH1 TYR 109 HB2 -0.27 0.17 0.03 -0.04 3.06 2.95 2bjmH1 TYR 109 HB3 -0.09 -0.18 0.17 -0.04 2.98 2.84 2bjmH1 TYR 109 HD2 -0.03 -0.09 -0.00 -0.04 7.15 6.98 2bjmH1 TYR 109 HE2 0.10 -0.02 0.01 -0.04 6.85 6.90 2bjmH1 TRP 110 H 0.16 0.12 0.01 -0.55 7.97 7.70 2bjmH1 TRP 110 HA -0.00 0.01 0.48 -0.75 4.62 4.35 2bjmH1 TRP 110 HB2 -0.09 -0.06 0.11 -0.04 3.23 3.16 2bjmH1 TRP 110 HB3 -0.07 0.12 0.09 -0.04 3.23 3.33 2bjmH1 TRP 110 HD1 0.01 0.10 -0.12 -0.04 7.22 7.18 2bjmH1 TRP 110 HE1 0.04 -0.06 -0.17 -0.04 10.20 9.97 2bjmH1 TRP 110 HE3 0.04 -0.02 -0.10 -0.04 7.59 7.47 2bjmH1 TRP 110 HZ2 0.16 -0.03 -0.19 -0.04 7.44 7.33 2bjmH1 TRP 110 HZ3 0.12 0.01 -0.10 -0.04 7.13 7.11 2bjmH1 TRP 110 HH2 0.07 -0.00 -0.12 -0.04 7.19 7.10 2bjmH1 GLY 111 H -0.22 0.44 0.31 -0.55 8.43 8.41 2bjmH1 GLY 111 HA2 0.08 0.07 0.41 -0.51 4.01 4.06 2bjmH1 GLY 111 HA3 -0.03 -0.15 0.32 -0.51 4.01 3.64 2bjmH1 GLN 112 H 0.08 0.03 0.12 -0.55 8.47 8.15 2bjmH1 GLN 112 HA 0.24 0.22 0.57 -0.75 4.36 4.64 2bjmH1 GLN 112 HB2 0.07 0.09 -0.01 -0.04 2.15 2.26 2bjmH1 GLN 112 HB3 0.11 0.01 0.11 -0.04 2.02 2.22 2bjmH1 GLN 112 HG2 0.10 0.02 0.06 -0.04 2.40 2.53 2bjmH1 GLN 112 HG3 0.13 0.04 -0.01 -0.04 2.39 2.51 2bjmH1 GLN 112 HE21 0.04 0.00 0.07 -0.04 6.97 7.04 2bjmH1 GLN 112 HE22 0.05 0.15 -0.06 -0.04 7.69 7.79 2bjmH1 GLY 113 H 0.00 -0.15 -0.13 -0.55 8.43 7.61 2bjmH1 GLY 113 HA2 -0.36 0.13 0.23 -0.51 4.01 3.50 2bjmH1 GLY 113 HA3 -0.85 0.13 0.37 -0.51 4.01 3.15 2bjmH1 THR 114 H 0.03 0.57 0.24 -0.55 8.28 8.57 2bjmH1 THR 114 HA 0.03 0.42 0.83 -0.75 4.39 4.91 2bjmH1 THR 114 HB 0.15 -0.08 0.15 -0.04 4.32 4.50 2bjmH1 THR 114 HG23 0.04 -0.00 -0.33 -0.04 1.22 0.88 2bjmH1 THR 115 H 0.02 0.59 0.35 -0.55 8.28 8.69 2bjmH1 THR 115 HA 0.05 0.18 0.83 -0.75 4.39 4.70 2bjmH1 THR 115 HB 0.03 -0.08 0.25 -0.04 4.32 4.48 2bjmH1 THR 115 HG23 0.03 -0.01 -0.14 -0.04 1.22 1.06 2bjmH1 LEU 116 H 0.14 0.70 0.42 -0.55 8.37 9.08 2bjmH1 LEU 116 HA 0.04 0.25 1.06 -0.75 4.35 4.94 2bjmH1 LEU 116 HB2 0.06 -0.05 -0.02 -0.04 1.64 1.59 2bjmH1 LEU 116 HB3 0.22 0.02 0.19 -0.04 1.64 2.03 2bjmH1 LEU 116 HG 0.03 0.04 -0.44 -0.04 1.64 1.23 2bjmH1 LEU 116 HD13 -0.04 -0.00 -0.19 -0.04 0.93 0.66 2bjmH1 LEU 116 HD23 -0.01 0.02 -0.22 -0.04 0.89 0.65 2bjmH1 THR 117 H 0.02 0.57 0.32 -0.55 8.28 8.65 2bjmH1 THR 117 HA 0.03 0.16 0.87 -0.75 4.39 4.69 2bjmH1 THR 117 HB 0.01 -0.10 0.08 -0.04 4.32 4.28 2bjmH1 THR 117 HG23 0.01 -0.00 -0.09 -0.04 1.22 1.10 2bjmH1 VAL 118 H 0.02 0.30 0.08 -0.55 8.24 8.09 2bjmH1 VAL 118 HA 0.00 0.30 0.60 -0.75 4.13 4.28 2bjmH1 VAL 118 HB 0.01 -0.01 0.02 -0.04 2.12 2.10 2bjmH1 VAL 118 HG13 -0.00 -0.01 -0.48 -0.04 0.97 0.43 2bjmH1 VAL 118 HG23 0.01 0.04 -0.46 -0.04 0.95 0.50 2bjmH1 SER 119 H 0.00 0.24 0.21 -0.55 8.46 8.37 2bjmH1 SER 119 HA 0.00 0.17 0.33 -0.75 4.49 4.24 2bjmH1 SER 119 HB2 -0.00 -0.01 0.12 -0.04 3.95 4.01 2bjmH1 SER 119 HB3 -0.00 -0.04 0.29 -0.04 3.93 4.14 2bjmH1 SER 120 H 0.00 0.13 -0.02 -0.55 8.46 8.02 2bjmH1 SER 120 HA 0.00 0.19 0.30 -0.75 4.49 4.23 2bjmH1 SER 120 HB2 0.00 0.11 -0.09 -0.04 3.95 3.93 2bjmH1 SER 120 HB3 0.00 -0.01 -0.04 -0.04 3.93 3.84