============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 3 1.000 34.503 -4.715 40.060 -99.200 -91.000 HIS 7 0.900 32.535 -6.345 31.706 -99.200 -91.000 TYR 14 0.840 32.231 -13.870 26.362 -99.200 -91.000 TYR 32 0.840 36.468 -22.528 32.472 -99.200 -91.000 PHE 36 1.000 22.997 -18.204 28.997 -99.200 -91.000 HIS 50 0.900 15.327 -19.092 41.345 -99.200 -91.000 HIS 54 0.900 16.299 -24.078 40.820 -99.200 -91.000 TYR 59 0.840 19.743 -30.389 31.682 -99.200 -91.000 HIS 63 0.900 26.342 -32.866 28.616 -99.200 -91.000 TYR 79 0.840 32.174 -14.752 36.694 -99.200 -91.000 PHE 95 1.000 27.209 -21.914 28.137 -99.200 -91.000 HIS 105 0.900 14.237 -29.672 32.227 -99.200 -91.000 TYR 120 0.840 7.362 -21.877 46.650 -99.200 -91.000 HIS 123 0.900 12.574 -21.394 39.534 -99.200 -91.000 HIS 131 0.900 17.100 -15.333 27.786 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vjeA1 GLU 8 HA -0.09 -0.02 0.21 -0.75 4.29 3.64 1vjeA1 GLU 8 HB2 -0.06 0.06 0.03 -0.04 2.09 2.09 1vjeA1 GLU 8 HB3 -0.08 -0.11 -0.11 -0.04 1.99 1.64 1vjeA1 GLU 8 HG2 -0.32 -0.08 0.02 -0.04 2.34 1.92 1vjeA1 GLU 8 HG3 -0.17 0.01 0.08 -0.04 2.34 2.21 1vjeA1 SER 9 H -0.15 0.12 0.08 -0.55 8.46 7.97 1vjeA1 SER 9 HA 0.10 0.09 0.31 -0.75 4.49 4.24 1vjeA1 SER 9 HB2 -0.01 0.01 0.12 -0.04 3.95 4.03 1vjeA1 SER 9 HB3 -0.32 -0.03 0.12 -0.04 3.93 3.65 1vjeA1 PHE 10 H -0.27 0.06 -0.21 -0.55 8.34 7.37 1vjeA1 PHE 10 HA 0.08 0.12 0.43 -0.75 4.62 4.49 1vjeA1 PHE 10 HB2 0.03 0.02 -0.03 -0.04 3.15 3.12 1vjeA1 PHE 10 HB3 0.02 0.02 0.12 -0.04 3.06 3.18 1vjeA1 PHE 10 HD2 0.02 0.04 -0.08 -0.04 7.28 7.22 1vjeA1 PHE 10 HE2 0.01 0.01 -0.02 -0.04 7.38 7.34 1vjeA1 PHE 10 HZ 0.01 0.01 -0.01 -0.04 7.32 7.29 1vjeA1 ASP 11 H 0.11 0.62 -0.38 -0.55 8.40 8.21 1vjeA1 ASP 11 HA 0.11 0.11 0.78 -0.75 4.63 4.87 1vjeA1 ASP 11 HB2 0.04 0.22 0.03 -0.04 2.71 2.96 1vjeA1 ASP 11 HB3 0.05 -0.10 0.12 -0.04 2.70 2.72 1vjeA1 LEU 12 H 0.16 0.33 -0.10 -0.55 8.37 8.22 1vjeA1 LEU 12 HA 0.03 0.12 0.59 -0.75 4.35 4.33 1vjeA1 LEU 12 HB2 0.01 -0.00 0.05 -0.04 1.64 1.65 1vjeA1 LEU 12 HB3 0.02 0.06 0.10 -0.04 1.64 1.78 1vjeA1 LEU 12 HG -0.22 -0.01 -0.62 -0.04 1.64 0.75 1vjeA1 LEU 12 HD13 -0.08 0.04 0.01 -0.04 0.93 0.86 1vjeA1 LEU 12 HD23 -0.39 -0.02 -0.10 -0.04 0.89 0.34 1vjeA1 ASP 13 H 0.02 0.79 0.23 -0.55 8.40 8.89 1vjeA1 ASP 13 HA 0.12 0.09 0.58 -0.75 4.63 4.68 1vjeA1 ASP 13 HB2 0.04 0.07 -0.22 -0.04 2.71 2.56 1vjeA1 ASP 13 HB3 0.02 0.01 0.07 -0.04 2.70 2.76 1vjeA1 HIS 14 H 0.37 0.30 0.14 -0.55 8.41 8.67 1vjeA1 HIS 14 HA 0.07 0.07 0.35 -0.75 4.63 4.37 1vjeA1 HIS 14 HB2 0.05 0.00 0.03 -0.04 3.26 3.30 1vjeA1 HIS 14 HB3 0.05 0.00 0.04 -0.04 3.20 3.25 1vjeA1 HIS 14 HD2 0.06 -0.04 -0.00 -0.04 6.97 6.94 1vjeA1 HIS 14 HE1 0.13 0.25 0.08 -0.04 7.75 8.16 1vjeA1 THR 15 H 0.10 0.03 -0.32 -0.55 8.28 7.53 1vjeA1 THR 15 HA 0.07 0.22 0.60 -0.75 4.39 4.52 1vjeA1 THR 15 HB 0.04 0.04 0.06 -0.04 4.32 4.42 1vjeA1 THR 15 HG23 0.05 -0.01 -0.03 -0.04 1.22 1.19 1vjeA1 LYS 16 H 0.04 0.24 -0.29 -0.55 8.42 7.85 1vjeA1 LYS 16 HA 0.02 0.21 0.74 -0.75 4.32 4.53 1vjeA1 LYS 16 HB2 -0.00 0.07 0.03 -0.04 1.87 1.93 1vjeA1 LYS 16 HB3 -0.00 -0.02 0.04 -0.04 1.79 1.77 1vjeA1 LYS 16 HG2 0.01 0.04 -0.09 -0.04 1.46 1.39 1vjeA1 LYS 16 HG3 0.02 -0.13 -0.18 -0.04 1.46 1.13 1vjeA1 LYS 16 HD2 0.01 -0.02 -0.06 -0.04 1.69 1.58 1vjeA1 LYS 16 HD3 0.00 0.00 -0.03 -0.04 1.68 1.61 1vjeA1 LYS 16 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.93 1vjeA1 LYS 16 HE3 0.01 0.00 -0.02 -0.04 2.99 2.93 1vjeA1 VAL 17 H 0.01 0.07 -0.12 -0.55 8.24 7.66 1vjeA1 VAL 17 HA -0.08 0.09 0.50 -0.75 4.13 3.89 1vjeA1 VAL 17 HB -0.09 -0.05 -0.03 -0.04 2.12 1.91 1vjeA1 VAL 17 HG13 -0.13 0.04 -0.03 -0.04 0.97 0.80 1vjeA1 VAL 17 HG23 0.15 0.01 -0.13 -0.04 0.95 0.94 1vjeA1 LYS 18 H 0.01 0.11 -0.02 -0.55 8.42 7.96 1vjeA1 LYS 18 HA 0.09 0.15 0.80 -0.75 4.32 4.61 1vjeA1 LYS 18 HB2 0.05 -0.05 0.10 -0.04 1.87 1.92 1vjeA1 LYS 18 HB3 0.05 0.08 -0.02 -0.04 1.79 1.87 1vjeA1 LYS 18 HG2 0.00 -0.02 -0.31 -0.04 1.46 1.10 1vjeA1 LYS 18 HG3 0.01 -0.06 -0.06 -0.04 1.46 1.31 1vjeA1 LYS 18 HD2 0.03 -0.04 -0.05 -0.04 1.69 1.59 1vjeA1 LYS 18 HD3 0.04 0.20 -0.16 -0.04 1.68 1.72 1vjeA1 LYS 18 HE2 0.01 0.19 -0.10 -0.04 2.99 3.05 1vjeA1 LYS 18 HE3 0.01 -0.10 -0.05 -0.04 2.99 2.82 1vjeA1 ALA 19 H 0.13 0.10 -0.08 -0.55 8.40 8.00 1vjeA1 ALA 19 HA 0.13 -0.03 0.23 -0.75 4.34 3.92 1vjeA1 ALA 19 HB3 0.02 0.02 -0.38 -0.04 1.41 1.03 1vjeA1 PRO 20 HA -0.09 0.02 0.29 -0.51 4.44 4.15 1vjeA1 PRO 20 HB2 -0.08 -0.07 0.01 -0.04 2.28 2.11 1vjeA1 PRO 20 HB3 -0.06 0.11 0.22 -0.04 2.02 2.24 1vjeA1 PRO 20 HG2 -0.03 0.11 -0.14 -0.04 2.03 1.93 1vjeA1 PRO 20 HG3 -0.05 -0.02 0.10 -0.04 2.03 2.02 1vjeA1 PRO 20 HD2 0.02 0.21 0.25 -0.04 3.68 4.12 1vjeA1 PRO 20 HD3 0.01 0.02 0.20 -0.04 3.65 3.84 1vjeA1 TYR 21 H -0.24 0.42 0.34 -0.55 8.29 8.26 1vjeA1 TYR 21 HA 0.04 0.01 0.86 -0.75 4.56 4.71 1vjeA1 TYR 21 HB2 0.02 -0.05 0.13 -0.04 3.06 3.13 1vjeA1 TYR 21 HB3 0.02 0.32 -0.26 -0.04 2.98 3.02 1vjeA1 TYR 21 HD2 0.01 0.11 -0.76 -0.04 7.15 6.48 1vjeA1 TYR 21 HE2 -0.02 -0.03 -0.21 -0.04 6.85 6.55 1vjeA1 VAL 22 H 0.25 0.60 0.48 -0.55 8.24 9.01 1vjeA1 VAL 22 HA 0.14 0.28 1.07 -0.75 4.13 4.86 1vjeA1 VAL 22 HB 0.11 -0.02 0.12 -0.04 2.12 2.29 1vjeA1 VAL 22 HG13 0.06 -0.04 -0.15 -0.04 0.97 0.80 1vjeA1 VAL 22 HG23 0.11 0.00 -0.12 -0.04 0.95 0.90 1vjeA1 ARG 23 H 0.23 0.47 0.29 -0.55 8.46 8.90 1vjeA1 ARG 23 HA 0.09 0.12 0.83 -0.75 4.34 4.63 1vjeA1 ARG 23 HB2 -0.07 0.03 -0.18 -0.04 1.90 1.63 1vjeA1 ARG 23 HB3 0.21 -0.08 0.03 -0.04 1.80 1.92 1vjeA1 ARG 23 HG2 0.01 0.12 -0.46 -0.04 1.67 1.30 1vjeA1 ARG 23 HG3 -0.06 0.22 -0.06 -0.04 1.67 1.73 1vjeA1 ARG 23 HD2 -0.10 -0.04 -0.20 -0.04 3.22 2.84 1vjeA1 ARG 23 HD3 -0.28 0.01 -0.21 -0.04 3.22 2.69 1vjeA1 LEU 24 H 0.08 0.15 0.14 -0.55 8.37 8.19 1vjeA1 LEU 24 HA -0.24 0.11 0.58 -0.75 4.35 4.05 1vjeA1 LEU 24 HB2 0.02 -0.11 0.13 -0.04 1.64 1.64 1vjeA1 LEU 24 HB3 -0.02 0.03 0.18 -0.04 1.64 1.79 1vjeA1 LEU 24 HG -0.14 -0.02 -0.22 -0.04 1.64 1.22 1vjeA1 LEU 24 HD13 -0.38 0.02 0.06 -0.04 0.93 0.59 1vjeA1 LEU 24 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.75 1vjeA1 ALA 25 H -0.12 0.77 0.51 -0.55 8.40 9.01 1vjeA1 ALA 25 HA 0.02 0.16 0.66 -0.75 4.34 4.43 1vjeA1 ALA 25 HB3 0.16 -0.03 -0.06 -0.04 1.41 1.44 1vjeA1 GLY 26 H -0.15 0.26 0.20 -0.55 8.43 8.20 1vjeA1 GLY 26 HA2 -0.07 0.10 0.38 -0.51 4.01 3.91 1vjeA1 GLY 26 HA3 -0.08 0.09 0.34 -0.51 4.01 3.85 1vjeA1 VAL 27 H -0.06 0.34 0.16 -0.55 8.24 8.13 1vjeA1 VAL 27 HA -0.08 0.30 0.85 -0.75 4.13 4.45 1vjeA1 VAL 27 HB -0.08 -0.01 -0.04 -0.04 2.12 1.95 1vjeA1 VAL 27 HG13 -0.04 -0.01 0.02 -0.04 0.97 0.90 1vjeA1 VAL 27 HG23 -0.03 0.01 -0.07 -0.04 0.95 0.81 1vjeA1 LYS 28 H -0.05 0.65 0.33 -0.55 8.42 8.80 1vjeA1 LYS 28 HA -0.03 0.17 0.94 -0.75 4.32 4.64 1vjeA1 LYS 28 HB2 -0.04 -0.02 0.07 -0.04 1.87 1.85 1vjeA1 LYS 28 HB3 -0.03 0.08 -0.11 -0.04 1.79 1.69 1vjeA1 LYS 28 HG2 -0.04 0.06 0.01 -0.04 1.46 1.45 1vjeA1 LYS 28 HG3 -0.06 -0.03 -0.12 -0.04 1.46 1.21 1vjeA1 LYS 28 HD2 -0.04 -0.02 -0.05 -0.04 1.69 1.54 1vjeA1 LYS 28 HD3 -0.03 0.04 -0.00 -0.04 1.68 1.64 1vjeA1 LYS 28 HE2 -0.06 -0.02 -0.05 -0.04 2.99 2.82 1vjeA1 LYS 28 HE3 -0.04 -0.01 -0.02 -0.04 2.99 2.88 1vjeA1 THR 29 H -0.02 0.15 0.14 -0.55 8.28 8.01 1vjeA1 THR 29 HA -0.01 0.25 0.71 -0.75 4.39 4.58 1vjeA1 THR 29 HB -0.01 -0.04 0.11 -0.04 4.32 4.34 1vjeA1 THR 29 HG23 -0.01 0.08 -0.05 -0.04 1.22 1.20 1vjeA1 THR 30 H -0.01 0.69 0.18 -0.55 8.28 8.60 1vjeA1 THR 30 HA -0.01 0.21 0.71 -0.75 4.39 4.54 1vjeA1 THR 30 HB -0.01 0.04 0.07 -0.04 4.32 4.39 1vjeA1 THR 30 HG23 -0.01 0.04 -0.23 -0.04 1.22 0.98 1vjeA1 PRO 31 HA -0.01 0.12 0.31 -0.51 4.44 4.35 1vjeA1 PRO 31 HB2 -0.00 -0.00 0.03 -0.04 2.28 2.27 1vjeA1 PRO 31 HB3 -0.01 0.06 0.08 -0.04 2.02 2.11 1vjeA1 PRO 31 HG2 -0.01 0.05 0.08 -0.04 2.03 2.11 1vjeA1 PRO 31 HG3 -0.01 0.08 0.08 -0.04 2.03 2.14 1vjeA1 PRO 31 HD2 -0.01 0.08 0.18 -0.04 3.68 3.89 1vjeA1 PRO 31 HD3 -0.01 0.18 0.23 -0.04 3.65 4.01 1vjeA1 LYS 32 H -0.00 0.03 -0.23 -0.55 8.42 7.67 1vjeA1 LYS 32 HA -0.00 0.24 0.87 -0.75 4.32 4.68 1vjeA1 LYS 32 HB2 -0.00 -0.06 0.04 -0.04 1.87 1.80 1vjeA1 LYS 32 HB3 -0.00 0.04 0.14 -0.04 1.79 1.93 1vjeA1 LYS 32 HG2 -0.00 0.07 -0.04 -0.04 1.46 1.45 1vjeA1 LYS 32 HG3 -0.00 -0.08 -0.09 -0.04 1.46 1.24 1vjeA1 LYS 32 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.62 1vjeA1 LYS 32 HD3 -0.00 0.02 0.01 -0.04 1.68 1.66 1vjeA1 LYS 32 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.95 1vjeA1 LYS 32 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1vjeA1 GLY 33 H -0.00 0.55 -0.24 -0.55 8.43 8.19 1vjeA1 GLY 33 HA2 -0.00 0.05 0.29 -0.51 4.01 3.84 1vjeA1 GLY 33 HA3 -0.00 0.16 0.74 -0.51 4.01 4.39 1vjeA1 ASP 34 H -0.00 -0.08 -0.12 -0.55 8.40 7.65 1vjeA1 ASP 34 HA 0.00 0.19 0.65 -0.75 4.63 4.72 1vjeA1 ASP 34 HB2 0.00 -0.08 0.03 -0.04 2.71 2.61 1vjeA1 ASP 34 HB3 0.00 0.02 0.10 -0.04 2.70 2.79 1vjeA1 GLN 35 H 0.01 0.18 0.14 -0.55 8.47 8.25 1vjeA1 GLN 35 HA -0.01 0.35 1.05 -0.75 4.36 5.00 1vjeA1 GLN 35 HB2 0.01 -0.11 -0.20 -0.04 2.15 1.81 1vjeA1 GLN 35 HB3 -0.01 0.06 -0.09 -0.04 2.02 1.94 1vjeA1 GLN 35 HG2 -0.01 0.06 -0.18 -0.04 2.40 2.23 1vjeA1 GLN 35 HG3 -0.00 0.00 -0.41 -0.04 2.39 1.95 1vjeA1 GLN 35 HE21 0.01 -0.00 0.03 -0.04 6.97 6.97 1vjeA1 GLN 35 HE22 0.01 -0.04 -0.02 -0.04 7.69 7.59 1vjeA1 ILE 36 H -0.02 0.62 0.30 -0.55 8.25 8.60 1vjeA1 ILE 36 HA 0.00 0.20 0.93 -0.75 4.18 4.56 1vjeA1 ILE 36 HB -0.03 -0.07 0.14 -0.04 1.89 1.89 1vjeA1 ILE 36 HG12 -0.01 -0.04 -0.18 -0.04 1.49 1.22 1vjeA1 ILE 36 HG13 -0.01 -0.00 -0.08 -0.04 1.21 1.08 1vjeA1 ILE 36 HG23 -0.02 0.01 -0.21 -0.04 0.93 0.67 1vjeA1 ILE 36 HD13 0.00 0.03 -0.06 -0.04 0.88 0.81 1vjeA1 SER 37 H 0.01 0.78 0.34 -0.55 8.46 9.06 1vjeA1 SER 37 HA -0.13 0.16 1.07 -0.75 4.49 4.84 1vjeA1 SER 37 HB2 0.09 0.06 0.03 -0.04 3.95 4.09 1vjeA1 SER 37 HB3 -0.39 -0.08 0.01 -0.04 3.93 3.43 1vjeA1 LYS 38 H -0.27 0.76 0.43 -0.55 8.42 8.79 1vjeA1 LYS 38 HA -0.07 0.28 1.08 -0.75 4.32 4.86 1vjeA1 LYS 38 HB2 -0.13 0.01 -0.09 -0.04 1.87 1.62 1vjeA1 LYS 38 HB3 -0.14 -0.11 0.02 -0.04 1.79 1.52 1vjeA1 LYS 38 HG2 0.05 0.02 -0.22 -0.04 1.46 1.27 1vjeA1 LYS 38 HG3 -0.10 0.01 -0.10 -0.04 1.46 1.24 1vjeA1 LYS 38 HD2 -0.29 -0.01 -0.17 -0.04 1.69 1.18 1vjeA1 LYS 38 HD3 -1.01 -0.01 -0.12 -0.04 1.68 0.50 1vjeA1 LYS 38 HE2 -0.23 0.01 -0.12 -0.04 2.99 2.60 1vjeA1 LYS 38 HE3 -0.19 0.00 -0.14 -0.04 2.99 2.62 1vjeA1 TYR 39 H 0.17 0.68 0.36 -0.55 8.29 8.95 1vjeA1 TYR 39 HA 0.08 0.19 1.18 -0.75 4.56 5.25 1vjeA1 TYR 39 HB2 0.00 0.03 0.05 -0.04 3.06 3.10 1vjeA1 TYR 39 HB3 -0.01 0.02 -0.14 -0.04 2.98 2.80 1vjeA1 TYR 39 HD2 0.02 0.08 -0.25 -0.04 7.15 6.97 1vjeA1 TYR 39 HE2 0.02 -0.03 -0.21 -0.04 6.85 6.59 1vjeA1 ASP 40 H 0.17 0.72 0.32 -0.55 8.40 9.06 1vjeA1 ASP 40 HA -0.23 0.13 0.73 -0.75 4.63 4.51 1vjeA1 ASP 40 HB2 0.06 -0.02 0.04 -0.04 2.71 2.75 1vjeA1 ASP 40 HB3 0.17 0.05 0.20 -0.04 2.70 3.08 1vjeA1 LEU 41 H -0.15 0.79 0.27 -0.55 8.37 8.74 1vjeA1 LEU 41 HA -0.29 0.18 0.88 -0.75 4.35 4.37 1vjeA1 LEU 41 HB2 -0.26 -0.08 0.24 -0.04 1.64 1.50 1vjeA1 LEU 41 HB3 -1.30 0.04 0.05 -0.04 1.64 0.40 1vjeA1 LEU 41 HG -0.16 0.04 -0.20 -0.04 1.64 1.28 1vjeA1 LEU 41 HD13 -0.40 -0.00 -0.12 -0.04 0.93 0.37 1vjeA1 LEU 41 HD23 -0.44 0.00 -0.15 -0.04 0.89 0.27 1vjeA1 ARG 42 H -0.33 0.65 0.15 -0.55 8.46 8.38 1vjeA1 ARG 42 HA -0.11 0.03 0.80 -0.75 4.34 4.31 1vjeA1 ARG 42 HB2 -1.01 -0.04 -0.09 -0.04 1.90 0.71 1vjeA1 ARG 42 HB3 -1.35 -0.09 0.09 -0.04 1.80 0.41 1vjeA1 ARG 42 HG2 -0.42 -0.04 -0.15 -0.04 1.67 1.02 1vjeA1 ARG 42 HG3 -0.23 0.11 -0.28 -0.04 1.67 1.23 1vjeA1 ARG 42 HD2 -0.04 0.10 -0.06 -0.04 3.22 3.18 1vjeA1 ARG 42 HD3 -0.10 -0.00 -0.15 -0.04 3.22 2.93 1vjeA1 PHE 43 H 0.28 0.38 0.48 -0.55 8.34 8.93 1vjeA1 PHE 43 HA 0.01 0.11 0.70 -0.75 4.62 4.70 1vjeA1 PHE 43 HB2 -0.05 0.06 0.06 -0.04 3.15 3.18 1vjeA1 PHE 43 HB3 -0.01 -0.00 -0.09 -0.04 3.06 2.92 1vjeA1 PHE 43 HD2 0.04 0.04 -0.09 -0.04 7.28 7.23 1vjeA1 PHE 43 HE2 0.14 -0.02 -0.16 -0.04 7.38 7.30 1vjeA1 PHE 43 HZ 0.18 -0.01 -0.10 -0.04 7.32 7.35 1vjeA1 LEU 44 H 0.09 0.49 0.26 -0.55 8.37 8.67 1vjeA1 LEU 44 HA 0.07 0.24 0.92 -0.75 4.35 4.82 1vjeA1 LEU 44 HB2 0.03 -0.04 -0.02 -0.04 1.64 1.57 1vjeA1 LEU 44 HB3 0.05 0.06 -0.08 -0.04 1.64 1.63 1vjeA1 LEU 44 HG 0.04 -0.09 -0.11 -0.04 1.64 1.45 1vjeA1 LEU 44 HD13 0.01 -0.01 -0.30 -0.04 0.93 0.59 1vjeA1 LEU 44 HD23 0.15 0.04 -0.24 -0.04 0.89 0.81 1vjeA1 GLN 45 H 0.05 0.15 0.05 -0.55 8.47 8.17 1vjeA1 GLN 45 HA 0.06 0.07 0.45 -0.75 4.36 4.19 1vjeA1 GLN 45 HB2 0.05 0.04 0.09 -0.04 2.15 2.29 1vjeA1 GLN 45 HB3 0.05 -0.06 0.06 -0.04 2.02 2.03 1vjeA1 GLN 45 HG2 0.05 -0.02 -0.03 -0.04 2.40 2.36 1vjeA1 GLN 45 HG3 0.06 0.17 -0.17 -0.04 2.39 2.41 1vjeA1 GLN 45 HE21 0.08 0.54 -0.05 -0.04 6.97 7.50 1vjeA1 GLN 45 HE22 0.07 0.02 -0.02 -0.04 7.69 7.71 1vjeA1 PRO 46 HA 0.08 -0.08 0.39 -0.51 4.44 4.32 1vjeA1 PRO 46 HB2 0.15 0.19 0.08 -0.04 2.28 2.66 1vjeA1 PRO 46 HB3 0.22 -0.07 0.05 -0.04 2.02 2.19 1vjeA1 PRO 46 HG2 0.14 0.02 0.09 -0.04 2.03 2.24 1vjeA1 PRO 46 HG3 0.15 -0.02 0.07 -0.04 2.03 2.19 1vjeA1 PRO 46 HD2 0.11 0.18 0.15 -0.04 3.68 4.07 1vjeA1 PRO 46 HD3 0.08 0.19 0.21 -0.04 3.65 4.09 1vjeA1 ASN 47 H 0.04 0.09 0.15 -0.55 8.53 8.27 1vjeA1 ASN 47 HA 0.02 -0.05 0.35 -0.75 4.76 4.32 1vjeA1 ASN 47 HB2 0.04 0.22 -0.23 -0.04 2.88 2.86 1vjeA1 ASN 47 HB3 0.02 -0.02 0.16 -0.04 2.79 2.90 1vjeA1 ASN 47 HD21 -0.02 -0.02 -0.09 -0.04 7.03 6.85 1vjeA1 ASN 47 HD22 0.04 0.08 -0.27 -0.04 7.74 7.55 1vjeA1 GLN 48 H 0.04 0.52 -0.24 -0.55 8.47 8.24 1vjeA1 GLN 48 HA 0.02 0.16 0.88 -0.75 4.36 4.67 1vjeA1 GLN 48 HB2 0.04 0.00 0.02 -0.04 2.15 2.17 1vjeA1 GLN 48 HB3 0.03 -0.06 0.15 -0.04 2.02 2.10 1vjeA1 GLN 48 HG2 0.04 0.21 -0.35 -0.04 2.40 2.26 1vjeA1 GLN 48 HG3 0.04 -0.06 -0.06 -0.04 2.39 2.27 1vjeA1 GLN 48 HE21 0.03 -0.11 -0.09 -0.04 6.97 6.76 1vjeA1 GLN 48 HE22 0.04 0.39 -0.13 -0.04 7.69 7.95 1vjeA1 GLY 49 H 0.02 0.02 -0.14 -0.55 8.43 7.79 1vjeA1 GLY 49 HA2 0.02 -0.03 0.21 -0.51 4.01 3.69 1vjeA1 GLY 49 HA3 0.03 0.22 0.83 -0.51 4.01 4.58 1vjeA1 ALA 50 H 0.01 0.18 0.14 -0.55 8.40 8.18 1vjeA1 ALA 50 HA -0.02 0.22 0.72 -0.75 4.34 4.51 1vjeA1 ALA 50 HB3 -0.02 0.01 -0.02 -0.04 1.41 1.34 1vjeA1 ILE 51 H -0.10 0.80 0.30 -0.55 8.25 8.69 1vjeA1 ILE 51 HA -0.10 0.02 0.64 -0.75 4.18 3.98 1vjeA1 ILE 51 HB -0.22 0.09 0.12 -0.04 1.89 1.84 1vjeA1 ILE 51 HG12 -0.92 -0.02 -0.04 -0.04 1.49 0.47 1vjeA1 ILE 51 HG13 -0.27 0.04 0.04 -0.04 1.21 0.98 1vjeA1 ILE 51 HG23 -0.32 0.01 -0.18 -0.04 0.93 0.40 1vjeA1 ILE 51 HD13 -0.59 -0.01 -0.16 -0.04 0.88 0.07 1vjeA1 ASP 52 H 0.06 0.09 0.15 -0.55 8.40 8.15 1vjeA1 ASP 52 HA -0.00 0.17 0.35 -0.75 4.63 4.39 1vjeA1 ASP 52 HB2 0.04 0.12 0.15 -0.04 2.71 2.98 1vjeA1 ASP 52 HB3 0.04 -0.15 0.13 -0.04 2.70 2.68 1vjeA1 PRO 53 HA -0.04 0.13 0.30 -0.51 4.44 4.32 1vjeA1 PRO 53 HB2 -0.04 -0.01 -0.01 -0.04 2.28 2.18 1vjeA1 PRO 53 HB3 -0.05 0.08 0.06 -0.04 2.02 2.07 1vjeA1 PRO 53 HG2 -0.03 0.04 0.09 -0.04 2.03 2.09 1vjeA1 PRO 53 HG3 -0.03 0.13 0.10 -0.04 2.03 2.19 1vjeA1 PRO 53 HD2 -0.02 0.04 0.20 -0.04 3.68 3.86 1vjeA1 PRO 53 HD3 -0.02 0.20 0.23 -0.04 3.65 4.02 1vjeA1 ALA 54 H -0.02 0.11 -0.20 -0.55 8.40 7.75 1vjeA1 ALA 54 HA -0.03 0.32 0.51 -0.75 4.34 4.38 1vjeA1 ALA 54 HB3 -0.01 -0.02 -0.27 -0.04 1.41 1.07 1vjeA1 ALA 55 H 0.01 0.10 -0.26 -0.55 8.40 7.71 1vjeA1 ALA 55 HA 0.05 0.05 0.44 -0.75 4.34 4.12 1vjeA1 ALA 55 HB3 0.09 0.03 -0.01 -0.04 1.41 1.49 1vjeA1 ILE 56 H -0.04 0.58 -0.22 -0.55 8.25 8.02 1vjeA1 ILE 56 HA -0.10 0.03 0.40 -0.75 4.18 3.75 1vjeA1 ILE 56 HB -0.13 0.06 -0.07 -0.04 1.89 1.71 1vjeA1 ILE 56 HG12 -0.10 -0.05 0.01 -0.04 1.49 1.32 1vjeA1 ILE 56 HG13 -0.26 -0.04 -0.04 -0.04 1.21 0.83 1vjeA1 ILE 56 HG23 -0.04 0.03 -0.10 -0.04 0.93 0.77 1vjeA1 ILE 56 HD13 -0.14 0.06 -0.02 -0.04 0.88 0.73 1vjeA1 HIS 57 H 0.06 0.40 -0.33 -0.55 8.41 8.00 1vjeA1 HIS 57 HA 0.00 0.02 0.47 -0.75 4.63 4.37 1vjeA1 HIS 57 HB2 -0.14 0.08 0.22 -0.04 3.26 3.38 1vjeA1 HIS 57 HB3 -0.29 0.18 0.31 -0.04 3.20 3.36 1vjeA1 HIS 57 HD2 0.18 -0.04 0.10 -0.04 6.97 7.16 1vjeA1 HIS 57 HE1 -0.09 -0.00 -0.12 -0.04 7.75 7.49 1vjeA1 THR 58 H 0.03 0.49 -0.09 -0.55 8.28 8.16 1vjeA1 THR 58 HA 0.01 0.05 0.44 -0.75 4.39 4.14 1vjeA1 THR 58 HB 0.05 0.15 0.12 -0.04 4.32 4.59 1vjeA1 THR 58 HG23 -0.02 -0.01 -0.07 -0.04 1.22 1.07 1vjeA1 LEU 59 H 0.03 0.56 -0.08 -0.55 8.37 8.34 1vjeA1 LEU 59 HA 0.09 0.00 0.38 -0.75 4.35 4.06 1vjeA1 LEU 59 HB2 -0.07 0.07 0.10 -0.04 1.64 1.71 1vjeA1 LEU 59 HB3 0.00 -0.03 -0.07 -0.04 1.64 1.51 1vjeA1 LEU 59 HG 0.03 0.01 0.07 -0.04 1.64 1.71 1vjeA1 LEU 59 HD13 -0.38 -0.02 -0.12 -0.04 0.93 0.37 1vjeA1 LEU 59 HD23 0.20 0.03 -0.00 -0.04 0.89 1.09 1vjeA1 GLU 60 H 0.09 0.55 -0.32 -0.55 8.60 8.38 1vjeA1 GLU 60 HA 0.09 -0.02 0.39 -0.75 4.29 4.00 1vjeA1 GLU 60 HB2 0.11 0.02 0.14 -0.04 2.09 2.32 1vjeA1 GLU 60 HB3 0.27 0.21 0.23 -0.04 1.99 2.65 1vjeA1 GLU 60 HG2 0.10 -0.02 -0.18 -0.04 2.34 2.20 1vjeA1 GLU 60 HG3 0.08 0.02 0.07 -0.04 2.34 2.48 1vjeA1 HIS 61 H 0.28 0.51 -0.04 -0.55 8.41 8.61 1vjeA1 HIS 61 HA -0.01 0.01 0.44 -0.75 4.63 4.32 1vjeA1 HIS 61 HB2 -0.05 0.05 0.21 -0.04 3.26 3.43 1vjeA1 HIS 61 HB3 -0.11 0.04 -0.02 -0.04 3.20 3.07 1vjeA1 HIS 61 HD2 0.11 0.06 0.05 -0.04 6.97 7.15 1vjeA1 HIS 61 HE1 0.02 0.17 -0.14 -0.04 7.75 7.76 1vjeA1 LEU 62 H 0.06 0.59 -0.13 -0.55 8.37 8.35 1vjeA1 LEU 62 HA -0.20 0.05 0.47 -0.75 4.35 3.92 1vjeA1 LEU 62 HB2 0.09 0.03 0.13 -0.04 1.64 1.85 1vjeA1 LEU 62 HB3 0.14 -0.03 0.02 -0.04 1.64 1.73 1vjeA1 LEU 62 HG -0.09 0.09 0.06 -0.04 1.64 1.66 1vjeA1 LEU 62 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.83 1vjeA1 LEU 62 HD23 -0.60 -0.00 0.01 -0.04 0.89 0.26 1vjeA1 LEU 63 H 0.11 0.81 0.02 -0.55 8.37 8.77 1vjeA1 LEU 63 HA 0.23 -0.02 0.48 -0.75 4.35 4.28 1vjeA1 LEU 63 HB2 0.16 0.16 0.07 -0.04 1.64 1.98 1vjeA1 LEU 63 HB3 0.20 -0.08 0.01 -0.04 1.64 1.73 1vjeA1 LEU 63 HG 0.25 0.01 0.02 -0.04 1.64 1.88 1vjeA1 LEU 63 HD13 0.43 -0.01 -0.10 -0.04 0.93 1.22 1vjeA1 LEU 63 HD23 0.32 -0.01 -0.13 -0.04 0.89 1.02 1vjeA1 ALA 64 H 0.04 0.53 -0.34 -0.55 8.40 8.08 1vjeA1 ALA 64 HA 0.03 -0.04 0.34 -0.75 4.34 3.92 1vjeA1 ALA 64 HB3 -0.03 0.06 0.10 -0.04 1.41 1.50 1vjeA1 GLY 65 H -0.09 0.34 -0.24 -0.55 8.43 7.89 1vjeA1 GLY 65 HA2 -0.05 0.08 0.65 -0.51 4.01 4.18 1vjeA1 GLY 65 HA3 -0.16 0.05 0.32 -0.51 4.01 3.71 1vjeA1 TYR 66 H -0.03 0.61 0.08 -0.55 8.29 8.40 1vjeA1 TYR 66 HA 0.04 0.03 0.30 -0.75 4.56 4.18 1vjeA1 TYR 66 HB2 0.11 0.03 0.08 -0.04 3.06 3.24 1vjeA1 TYR 66 HB3 0.17 -0.06 0.07 -0.04 2.98 3.12 1vjeA1 TYR 66 HD2 0.07 -0.03 -0.10 -0.04 7.15 7.04 1vjeA1 TYR 66 HE2 0.10 -0.01 -0.10 -0.04 6.85 6.80 1vjeA1 MET 67 H 0.17 0.68 -0.09 -0.55 8.47 8.68 1vjeA1 MET 67 HA 0.20 0.03 0.48 -0.75 4.52 4.47 1vjeA1 MET 67 HB2 0.10 0.16 0.05 -0.04 2.15 2.42 1vjeA1 MET 67 HB3 0.09 -0.07 -0.08 -0.04 2.03 1.92 1vjeA1 MET 67 HG2 0.19 0.03 0.05 -0.04 2.63 2.87 1vjeA1 MET 67 HG3 0.11 -0.05 -0.06 -0.04 2.56 2.51 1vjeA1 MET 67 HE3 0.04 -0.01 -0.12 -0.04 2.10 1.96 1vjeA1 ARG 68 H 0.06 0.31 -0.35 -0.55 8.46 7.93 1vjeA1 ARG 68 HA 0.03 0.10 0.47 -0.75 4.34 4.19 1vjeA1 ARG 68 HB2 0.01 0.18 0.21 -0.04 1.90 2.26 1vjeA1 ARG 68 HB3 0.01 -0.09 0.12 -0.04 1.80 1.79 1vjeA1 ARG 68 HG2 0.02 -0.09 0.05 -0.04 1.67 1.61 1vjeA1 ARG 68 HG3 0.03 0.03 0.06 -0.04 1.67 1.75 1vjeA1 ARG 68 HD2 -0.00 0.14 0.06 -0.04 3.22 3.38 1vjeA1 ARG 68 HD3 -0.00 -0.09 0.04 -0.04 3.22 3.13 1vjeA1 ASP 69 H 0.03 0.29 -0.36 -0.55 8.40 7.80 1vjeA1 ASP 69 HA -0.08 0.01 0.31 -0.75 4.63 4.12 1vjeA1 ASP 69 HB2 -0.17 0.14 0.08 -0.04 2.71 2.72 1vjeA1 ASP 69 HB3 -0.31 -0.07 0.00 -0.04 2.70 2.28 1vjeA1 HIS 70 H 0.05 0.36 -0.36 -0.55 8.41 7.91 1vjeA1 HIS 70 HA 0.03 0.16 0.94 -0.75 4.63 5.00 1vjeA1 HIS 70 HB2 0.05 0.10 0.11 -0.04 3.26 3.48 1vjeA1 HIS 70 HB3 0.03 -0.12 0.18 -0.04 3.20 3.24 1vjeA1 HIS 70 HD2 0.07 0.13 -0.07 -0.04 6.97 7.06 1vjeA1 HIS 70 HE1 -0.00 -0.04 -0.06 -0.04 7.75 7.61 1vjeA1 LEU 71 H 0.05 0.40 -0.12 -0.55 8.37 8.16 1vjeA1 LEU 71 HA 0.04 0.03 0.80 -0.75 4.35 4.47 1vjeA1 LEU 71 HB2 0.05 -0.03 -0.27 -0.04 1.64 1.35 1vjeA1 LEU 71 HB3 0.05 0.07 -0.04 -0.04 1.64 1.68 1vjeA1 LEU 71 HG 0.02 0.22 -0.24 -0.04 1.64 1.59 1vjeA1 LEU 71 HD13 -0.01 -0.04 -0.05 -0.04 0.93 0.80 1vjeA1 LEU 71 HD23 -0.05 -0.04 -0.15 -0.04 0.89 0.61 1vjeA1 GLU 72 H 0.03 0.09 0.11 -0.55 8.60 8.27 1vjeA1 GLU 72 HA 0.02 0.17 0.65 -0.75 4.29 4.37 1vjeA1 GLU 72 HB2 0.02 -0.00 0.10 -0.04 2.09 2.17 1vjeA1 GLU 72 HB3 0.02 -0.02 0.14 -0.04 1.99 2.08 1vjeA1 GLU 72 HG2 0.01 0.05 0.00 -0.04 2.34 2.36 1vjeA1 GLU 72 HG3 0.02 -0.01 -0.02 -0.04 2.34 2.28 1vjeA1 GLY 73 H 0.02 0.15 0.19 -0.55 8.43 8.24 1vjeA1 GLY 73 HA2 0.02 0.01 0.35 -0.51 4.01 3.88 1vjeA1 GLY 73 HA3 0.03 0.19 0.35 -0.51 4.01 4.06 1vjeA1 VAL 74 H 0.03 0.17 -0.26 -0.55 8.24 7.63 1vjeA1 VAL 74 HA 0.05 0.08 0.60 -0.75 4.13 4.10 1vjeA1 VAL 74 HB 0.03 0.01 0.05 -0.04 2.12 2.17 1vjeA1 VAL 74 HG13 0.04 -0.00 -0.23 -0.04 0.97 0.74 1vjeA1 VAL 74 HG23 0.04 0.03 -0.24 -0.04 0.95 0.73 1vjeA1 VAL 75 H 0.04 0.70 0.47 -0.55 8.24 8.90 1vjeA1 VAL 75 HA 0.02 0.13 0.77 -0.75 4.13 4.29 1vjeA1 VAL 75 HB 0.02 -0.02 0.01 -0.04 2.12 2.08 1vjeA1 VAL 75 HG13 0.01 -0.02 -0.12 -0.04 0.97 0.80 1vjeA1 VAL 75 HG23 0.02 0.02 -0.07 -0.04 0.95 0.87 1vjeA1 ASP 76 H 0.04 0.30 0.30 -0.55 8.40 8.49 1vjeA1 ASP 76 HA 0.02 0.16 0.47 -0.75 4.63 4.52 1vjeA1 ASP 76 HB2 0.01 0.10 -0.20 -0.04 2.71 2.58 1vjeA1 ASP 76 HB3 0.03 -0.14 -0.03 -0.04 2.70 2.52 1vjeA1 VAL 77 H 0.03 0.29 0.09 -0.55 8.24 8.11 1vjeA1 VAL 77 HA 0.06 0.23 0.94 -0.75 4.13 4.61 1vjeA1 VAL 77 HB 0.05 -0.01 0.10 -0.04 2.12 2.22 1vjeA1 VAL 77 HG13 0.08 -0.01 -0.22 -0.04 0.97 0.77 1vjeA1 VAL 77 HG23 0.06 0.01 -0.16 -0.04 0.95 0.82 1vjeA1 SER 78 H 0.08 0.66 0.29 -0.55 8.46 8.95 1vjeA1 SER 78 HA 0.05 0.23 1.00 -0.75 4.49 5.02 1vjeA1 SER 78 HB2 0.08 -0.08 0.02 -0.04 3.95 3.94 1vjeA1 SER 78 HB3 0.06 0.15 0.00 -0.04 3.93 4.10 1vjeA1 PRO 79 HA -0.01 0.10 0.69 -0.51 4.44 4.71 1vjeA1 PRO 79 HB2 -0.02 0.15 -0.07 -0.04 2.28 2.29 1vjeA1 PRO 79 HB3 -0.02 0.03 0.05 -0.04 2.02 2.05 1vjeA1 PRO 79 HG2 0.01 0.01 0.01 -0.04 2.03 2.02 1vjeA1 PRO 79 HG3 0.02 0.04 0.02 -0.04 2.03 2.06 1vjeA1 PRO 79 HD2 0.04 0.07 0.24 -0.04 3.68 3.99 1vjeA1 PRO 79 HD3 0.05 0.16 0.19 -0.04 3.65 4.01 1vjeA1 MET 80 H -0.04 0.55 0.36 -0.55 8.47 8.80 1vjeA1 MET 80 HA 0.08 0.08 0.74 -0.75 4.52 4.68 1vjeA1 MET 80 HB2 -0.04 -0.06 0.16 -0.04 2.15 2.16 1vjeA1 MET 80 HB3 0.02 -0.04 0.05 -0.04 2.03 2.02 1vjeA1 MET 80 HG2 -0.18 -0.00 -0.14 -0.04 2.63 2.27 1vjeA1 MET 80 HG3 -0.14 0.00 -0.40 -0.04 2.56 1.98 1vjeA1 MET 80 HE3 -0.82 0.00 -0.20 -0.04 2.10 1.04 1vjeA1 GLY 81 H 0.07 0.10 0.07 -0.55 8.43 8.12 1vjeA1 GLY 81 HA2 0.01 0.09 0.25 -0.51 4.01 3.86 1vjeA1 GLY 81 HA3 0.03 -0.00 0.25 -0.51 4.01 3.78 1vjeA1 ARG 83 HA -0.07 0.04 0.25 -0.75 4.34 3.80 1vjeA1 ARG 83 HB2 -0.04 -0.04 0.27 -0.04 1.90 2.05 1vjeA1 ARG 83 HB3 -0.07 0.03 0.28 -0.04 1.80 2.00 1vjeA1 ARG 83 HG2 -0.05 -0.03 -0.08 -0.04 1.67 1.47 1vjeA1 ARG 83 HG3 -0.03 0.20 -0.43 -0.04 1.67 1.37 1vjeA1 ARG 83 HD2 -0.05 0.09 -0.01 -0.04 3.22 3.22 1vjeA1 ARG 83 HD3 -0.04 -0.06 -0.01 -0.04 3.22 3.07 1vjeA1 THR 84 H -0.04 0.15 0.20 -0.55 8.28 8.04 1vjeA1 THR 84 HA -0.06 0.18 1.06 -0.75 4.39 4.82 1vjeA1 THR 84 HB 0.01 0.09 0.10 -0.04 4.32 4.47 1vjeA1 THR 84 HG23 0.01 0.01 -0.08 -0.04 1.22 1.12 1vjeA1 GLY 85 H -0.08 0.21 0.20 -0.55 8.43 8.21 1vjeA1 GLY 85 HA2 0.09 0.05 0.46 -0.51 4.01 4.11 1vjeA1 GLY 85 HA3 -0.03 0.09 0.58 -0.51 4.01 4.14 1vjeA1 MET 86 H 0.00 0.73 0.39 -0.55 8.47 9.04 1vjeA1 MET 86 HA -0.03 0.11 1.04 -0.75 4.52 4.88 1vjeA1 MET 86 HB2 0.02 -0.05 0.01 -0.04 2.15 2.09 1vjeA1 MET 86 HB3 0.04 0.13 -0.01 -0.04 2.03 2.15 1vjeA1 MET 86 HG2 0.14 -0.07 -0.17 -0.04 2.63 2.49 1vjeA1 MET 86 HG3 0.19 0.02 -0.13 -0.04 2.56 2.60 1vjeA1 MET 86 HE3 0.05 0.02 -0.35 -0.04 2.10 1.78 1vjeA1 TYR 87 H 0.10 0.57 0.24 -0.55 8.29 8.65 1vjeA1 TYR 87 HA 0.02 0.30 1.10 -0.75 4.56 5.22 1vjeA1 TYR 87 HB2 0.01 0.02 0.06 -0.04 3.06 3.11 1vjeA1 TYR 87 HB3 0.01 -0.02 -0.06 -0.04 2.98 2.86 1vjeA1 TYR 87 HD2 0.01 0.08 -0.10 -0.04 7.15 7.10 1vjeA1 TYR 87 HE2 0.01 -0.02 -0.10 -0.04 6.85 6.70 1vjeA1 MET 88 H 0.24 0.49 0.34 -0.55 8.47 8.99 1vjeA1 MET 88 HA 0.10 0.35 1.12 -0.75 4.52 5.33 1vjeA1 MET 88 HB2 0.05 -0.00 -0.06 -0.04 2.15 2.10 1vjeA1 MET 88 HB3 0.13 -0.10 0.05 -0.04 2.03 2.07 1vjeA1 MET 88 HG2 0.12 -0.04 -0.43 -0.04 2.63 2.24 1vjeA1 MET 88 HG3 0.07 0.17 0.03 -0.04 2.56 2.79 1vjeA1 MET 88 HE3 -0.11 -0.02 -0.14 -0.04 2.10 1.79 1vjeA1 ALA 89 H 0.07 0.48 0.31 -0.55 8.40 8.71 1vjeA1 ALA 89 HA 0.05 0.29 1.00 -0.75 4.34 4.93 1vjeA1 ALA 89 HB3 0.00 -0.01 0.03 -0.04 1.41 1.39 1vjeA1 VAL 90 H 0.09 0.73 0.37 -0.55 8.24 8.88 1vjeA1 VAL 90 HA 0.07 0.20 0.99 -0.75 4.13 4.64 1vjeA1 VAL 90 HB 0.25 -0.07 -0.04 -0.04 2.12 2.22 1vjeA1 VAL 90 HG13 0.08 0.03 -0.32 -0.04 0.97 0.72 1vjeA1 VAL 90 HG23 0.15 -0.01 -0.34 -0.04 0.95 0.70 1vjeA1 ILE 91 H 0.04 0.74 0.30 -0.55 8.25 8.78 1vjeA1 ILE 91 HA 0.02 0.07 0.79 -0.75 4.18 4.31 1vjeA1 ILE 91 HB 0.02 -0.00 0.26 -0.04 1.89 2.13 1vjeA1 ILE 91 HG12 0.01 -0.03 0.03 -0.04 1.49 1.45 1vjeA1 ILE 91 HG13 0.02 -0.01 0.02 -0.04 1.21 1.20 1vjeA1 ILE 91 HG23 0.01 -0.01 -0.06 -0.04 0.93 0.83 1vjeA1 ILE 91 HD13 0.01 -0.00 0.01 -0.04 0.88 0.85 1vjeA1 GLY 92 H 0.03 0.59 0.32 -0.55 8.43 8.82 1vjeA1 GLY 92 HA2 0.03 -0.10 0.35 -0.51 4.01 3.78 1vjeA1 GLY 92 HA3 0.05 0.19 0.71 -0.51 4.01 4.45 1vjeA1 GLU 93 H 0.03 0.08 0.12 -0.55 8.60 8.28 1vjeA1 GLU 93 HA 0.02 0.07 0.53 -0.75 4.29 4.15 1vjeA1 GLU 93 HB2 0.02 0.06 0.07 -0.04 2.09 2.20 1vjeA1 GLU 93 HB3 0.02 -0.03 0.12 -0.04 1.99 2.06 1vjeA1 GLU 93 HG2 0.03 -0.08 0.02 -0.04 2.34 2.28 1vjeA1 GLU 93 HG3 0.04 0.14 -0.35 -0.04 2.34 2.13 1vjeA1 PRO 94 HA 0.15 0.00 0.34 -0.51 4.44 4.42 1vjeA1 PRO 94 HB2 0.04 0.01 0.04 -0.04 2.28 2.32 1vjeA1 PRO 94 HB3 0.03 -0.01 0.06 -0.04 2.02 2.05 1vjeA1 PRO 94 HG2 -0.00 0.06 0.06 -0.04 2.03 2.10 1vjeA1 PRO 94 HG3 -0.03 0.06 0.06 -0.04 2.03 2.08 1vjeA1 PRO 94 HD2 0.02 0.10 0.18 -0.04 3.68 3.94 1vjeA1 PRO 94 HD3 0.01 0.14 0.19 -0.04 3.65 3.95 1vjeA1 ASP 95 H 0.31 0.13 -0.03 -0.55 8.40 8.26 1vjeA1 ASP 95 HA 0.07 0.13 0.66 -0.75 4.63 4.73 1vjeA1 ASP 95 HB2 0.06 0.22 -0.19 -0.04 2.71 2.76 1vjeA1 ASP 95 HB3 0.04 0.05 0.09 -0.04 2.70 2.84 1vjeA1 GLU 96 H 0.12 0.24 0.03 -0.55 8.60 8.44 1vjeA1 GLU 96 HA 0.07 0.09 0.41 -0.75 4.29 4.10 1vjeA1 GLU 96 HB2 0.07 0.03 0.09 -0.04 2.09 2.25 1vjeA1 GLU 96 HB3 0.09 0.09 -0.01 -0.04 1.99 2.11 1vjeA1 GLU 96 HG2 0.27 -0.00 -0.04 -0.04 2.34 2.53 1vjeA1 GLU 96 HG3 0.23 -0.07 0.04 -0.04 2.34 2.49 1vjeA1 GLN 97 H 0.03 0.11 -0.16 -0.55 8.47 7.90 1vjeA1 GLN 97 HA 0.01 0.12 0.41 -0.75 4.36 4.15 1vjeA1 GLN 97 HB2 0.02 0.02 0.08 -0.04 2.15 2.22 1vjeA1 GLN 97 HB3 0.01 -0.02 0.06 -0.04 2.02 2.03 1vjeA1 GLN 97 HG2 0.01 0.04 -0.02 -0.04 2.40 2.38 1vjeA1 GLN 97 HG3 0.00 0.02 -0.14 -0.04 2.39 2.23 1vjeA1 GLN 97 HE21 0.00 0.05 -0.01 -0.04 6.97 6.98 1vjeA1 GLN 97 HE22 0.00 0.01 -0.02 -0.04 7.69 7.64 1vjeA1 GLY 98 H -0.00 0.06 -0.19 -0.55 8.43 7.76 1vjeA1 GLY 98 HA2 -0.01 0.07 0.43 -0.51 4.01 4.00 1vjeA1 GLY 98 HA3 -0.01 0.08 0.28 -0.51 4.01 3.85 1vjeA1 VAL 99 H -0.11 0.45 -0.19 -0.55 8.24 7.84 1vjeA1 VAL 99 HA -0.13 0.08 0.38 -0.75 4.13 3.70 1vjeA1 VAL 99 HB -0.42 0.00 0.06 -0.04 2.12 1.72 1vjeA1 VAL 99 HG13 -0.44 -0.01 -0.18 -0.04 0.97 0.30 1vjeA1 VAL 99 HG23 -0.80 0.02 -0.09 -0.04 0.95 0.04 1vjeA1 MET 100 H -0.03 0.60 -0.14 -0.55 8.47 8.35 1vjeA1 MET 100 HA 0.10 0.00 0.37 -0.75 4.52 4.25 1vjeA1 MET 100 HB2 0.04 -0.01 0.06 -0.04 2.15 2.21 1vjeA1 MET 100 HB3 0.02 0.09 0.12 -0.04 2.03 2.22 1vjeA1 MET 100 HG2 0.02 0.02 -0.27 -0.04 2.63 2.36 1vjeA1 MET 100 HG3 0.08 -0.03 -0.06 -0.04 2.56 2.50 1vjeA1 MET 100 HE3 0.01 -0.00 -0.06 -0.04 2.10 2.01 1vjeA1 LYS 101 H -0.00 0.51 -0.17 -0.55 8.42 8.20 1vjeA1 LYS 101 HA -0.03 0.01 0.45 -0.75 4.32 4.00 1vjeA1 LYS 101 HB2 -0.01 0.08 0.16 -0.04 1.87 2.06 1vjeA1 LYS 101 HB3 -0.03 -0.02 0.05 -0.04 1.79 1.75 1vjeA1 LYS 101 HG2 -0.01 0.11 0.06 -0.04 1.46 1.58 1vjeA1 LYS 101 HG3 -0.01 -0.04 0.01 -0.04 1.46 1.37 1vjeA1 LYS 101 HD2 -0.03 -0.00 0.02 -0.04 1.69 1.64 1vjeA1 LYS 101 HD3 -0.03 -0.01 -0.03 -0.04 1.68 1.57 1vjeA1 LYS 101 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1vjeA1 LYS 101 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.90 1vjeA1 ALA 102 H 0.00 0.53 -0.17 -0.55 8.40 8.21 1vjeA1 ALA 102 HA -0.01 0.04 0.46 -0.75 4.34 4.08 1vjeA1 ALA 102 HB3 0.05 0.02 0.01 -0.04 1.41 1.46 1vjeA1 PHE 103 H 0.14 0.76 -0.08 -0.55 8.34 8.61 1vjeA1 PHE 103 HA -0.02 -0.02 0.46 -0.75 4.62 4.29 1vjeA1 PHE 103 HB2 -0.05 0.03 0.07 -0.04 3.15 3.16 1vjeA1 PHE 103 HB3 -0.07 0.09 0.09 -0.04 3.06 3.13 1vjeA1 PHE 103 HD2 -0.04 -0.01 -0.06 -0.04 7.28 7.12 1vjeA1 PHE 103 HE2 -0.10 0.04 -0.13 -0.04 7.38 7.15 1vjeA1 PHE 103 HZ -0.70 0.00 -0.19 -0.04 7.32 6.39 1vjeA1 GLU 104 H -0.03 0.65 -0.18 -0.55 8.60 8.49 1vjeA1 GLU 104 HA -0.28 0.00 0.41 -0.75 4.29 3.67 1vjeA1 GLU 104 HB2 -0.10 0.03 0.11 -0.04 2.09 2.09 1vjeA1 GLU 104 HB3 -0.10 0.14 0.19 -0.04 1.99 2.18 1vjeA1 GLU 104 HG2 -0.12 -0.02 -0.13 -0.04 2.34 2.02 1vjeA1 GLU 104 HG3 -0.14 -0.02 0.05 -0.04 2.34 2.18 1vjeA1 ALA 105 H -0.18 0.50 -0.18 -0.55 8.40 8.00 1vjeA1 ALA 105 HA -0.24 -0.01 0.30 -0.75 4.34 3.63 1vjeA1 ALA 105 HB3 -0.75 0.04 0.11 -0.04 1.41 0.77 1vjeA1 ALA 106 H -0.09 0.67 -0.13 -0.55 8.40 8.30 1vjeA1 ALA 106 HA 0.08 0.00 0.44 -0.75 4.34 4.11 1vjeA1 ALA 106 HB3 0.24 0.02 -0.09 -0.04 1.41 1.55 1vjeA1 LEU 107 H -0.18 0.69 -0.23 -0.55 8.37 8.11 1vjeA1 LEU 107 HA -0.06 -0.04 0.60 -0.75 4.35 4.11 1vjeA1 LEU 107 HB2 -0.33 0.16 0.15 -0.04 1.64 1.57 1vjeA1 LEU 107 HB3 -0.24 -0.03 0.03 -0.04 1.64 1.35 1vjeA1 LEU 107 HG -0.66 0.09 -0.01 -0.04 1.64 1.02 1vjeA1 LEU 107 HD13 -1.19 -0.02 -0.12 -0.04 0.93 -0.44 1vjeA1 LEU 107 HD23 -0.24 -0.03 0.00 -0.04 0.89 0.58 1vjeA1 LYS 108 H -0.15 0.55 -0.13 -0.55 8.42 8.14 1vjeA1 LYS 108 HA -0.09 0.01 0.44 -0.75 4.32 3.93 1vjeA1 LYS 108 HB2 -0.13 0.15 0.17 -0.04 1.87 2.02 1vjeA1 LYS 108 HB3 -0.09 -0.06 0.02 -0.04 1.79 1.62 1vjeA1 LYS 108 HG2 -0.09 -0.05 0.01 -0.04 1.46 1.30 1vjeA1 LYS 108 HG3 -0.13 0.22 0.06 -0.04 1.46 1.57 1vjeA1 LYS 108 HD2 -0.11 -0.01 -0.05 -0.04 1.69 1.48 1vjeA1 LYS 108 HD3 -0.08 -0.04 -0.02 -0.04 1.68 1.51 1vjeA1 LYS 108 HE2 -0.07 -0.00 -0.03 -0.04 2.99 2.84 1vjeA1 LYS 108 HE3 -0.10 0.01 -0.07 -0.04 2.99 2.79 1vjeA1 ASP 109 H -0.19 0.52 -0.17 -0.55 8.40 8.01 1vjeA1 ASP 109 HA -0.23 0.01 0.31 -0.75 4.63 3.96 1vjeA1 ASP 109 HB2 -0.81 0.13 0.13 -0.04 2.71 2.11 1vjeA1 ASP 109 HB3 -1.79 -0.06 -0.05 -0.04 2.70 0.76 1vjeA1 THR 110 H -0.13 0.51 -0.24 -0.55 8.28 7.86 1vjeA1 THR 110 HA 0.22 -0.01 0.46 -0.75 4.39 4.32 1vjeA1 THR 110 HB 0.07 0.10 0.20 -0.04 4.32 4.64 1vjeA1 THR 110 HG23 0.15 -0.03 -0.13 -0.04 1.22 1.17 1vjeA1 ALA 111 H -0.01 0.74 -0.09 -0.55 8.40 8.49 1vjeA1 ALA 111 HA 0.04 -0.01 0.41 -0.75 4.34 4.02 1vjeA1 ALA 111 HB3 -0.02 -0.01 0.08 -0.04 1.41 1.42 1vjeA1 GLY 112 H -0.01 0.42 -0.42 -0.55 8.43 7.87 1vjeA1 GLY 112 HA2 0.01 0.05 0.48 -0.51 4.01 4.03 1vjeA1 GLY 112 HA3 -0.01 -0.01 0.29 -0.51 4.01 3.77 1vjeA1 HIS 113 H 0.16 0.51 -0.41 -0.55 8.41 8.13 1vjeA1 HIS 113 HA 0.08 -0.06 0.45 -0.75 4.63 4.34 1vjeA1 HIS 113 HB2 0.21 0.15 0.19 -0.04 3.26 3.76 1vjeA1 HIS 113 HB3 0.11 0.01 0.24 -0.04 3.20 3.51 1vjeA1 HIS 113 HD2 0.05 0.07 -0.22 -0.04 6.97 6.83 1vjeA1 HIS 113 HE1 0.02 -0.03 -0.02 -0.04 7.75 7.67 1vjeA1 ASP 114 H -0.11 0.22 0.28 -0.55 8.40 8.24 1vjeA1 ASP 114 HA 0.03 0.17 0.82 -0.75 4.63 4.90 1vjeA1 ASP 114 HB2 -0.01 -0.07 0.17 -0.04 2.71 2.77 1vjeA1 ASP 114 HB3 -0.00 0.05 -0.02 -0.04 2.70 2.68 1vjeA1 GLN 115 H -0.43 0.07 -0.17 -0.55 8.47 7.39 1vjeA1 GLN 115 HA -0.05 0.13 0.72 -0.75 4.36 4.40 1vjeA1 GLN 115 HB2 -0.42 0.02 0.03 -0.04 2.15 1.75 1vjeA1 GLN 115 HB3 -0.07 0.04 0.14 -0.04 2.02 2.08 1vjeA1 GLN 115 HG2 -0.18 -0.08 -0.06 -0.04 2.40 2.05 1vjeA1 GLN 115 HG3 -0.11 0.00 0.01 -0.04 2.39 2.25 1vjeA1 GLN 115 HE21 -0.03 -0.02 -0.03 -0.04 6.97 6.86 1vjeA1 GLN 115 HE22 -0.06 -0.02 -0.08 -0.04 7.69 7.49 1vjeA1 PRO 116 HA 0.05 0.01 0.47 -0.51 4.44 4.46 1vjeA1 PRO 116 HB2 0.03 0.02 -0.07 -0.04 2.28 2.22 1vjeA1 PRO 116 HB3 0.01 0.02 0.08 -0.04 2.02 2.09 1vjeA1 PRO 116 HG2 0.01 0.02 0.06 -0.04 2.03 2.08 1vjeA1 PRO 116 HG3 0.01 0.04 0.06 -0.04 2.03 2.11 1vjeA1 PRO 116 HD2 0.01 0.09 0.16 -0.04 3.68 3.90 1vjeA1 PRO 116 HD3 -0.01 0.14 0.20 -0.04 3.65 3.94 1vjeA1 ILE 117 H -0.01 0.03 0.13 -0.55 8.25 7.86 1vjeA1 ILE 117 HA -0.07 0.15 0.48 -0.75 4.18 3.99 1vjeA1 ILE 117 HB -0.24 -0.08 0.08 -0.04 1.89 1.62 1vjeA1 ILE 117 HG12 -0.10 0.06 0.04 -0.04 1.49 1.44 1vjeA1 ILE 117 HG13 -0.05 -0.01 0.10 -0.04 1.21 1.20 1vjeA1 ILE 117 HG23 -0.29 0.07 -0.09 -0.04 0.93 0.58 1vjeA1 ILE 117 HD13 -0.19 -0.05 -0.01 -0.04 0.88 0.59 1vjeA1 PRO 118 HA 0.00 0.00 0.31 -0.51 4.44 4.25 1vjeA1 PRO 118 HB2 -0.04 0.04 -0.03 -0.04 2.28 2.22 1vjeA1 PRO 118 HB3 -0.02 0.02 0.08 -0.04 2.02 2.06 1vjeA1 PRO 118 HG2 -0.08 0.08 -0.03 -0.04 2.03 1.95 1vjeA1 PRO 118 HG3 -0.13 0.05 0.05 -0.04 2.03 1.97 1vjeA1 PRO 118 HD2 -0.19 0.03 0.16 -0.04 3.68 3.64 1vjeA1 PRO 118 HD3 -0.00 0.28 0.20 -0.04 3.65 4.08 1vjeA1 GLY 119 H 0.00 0.10 0.12 -0.55 8.43 8.11 1vjeA1 GLY 119 HA2 0.02 -0.02 0.24 -0.51 4.01 3.73 1vjeA1 GLY 119 HA3 0.03 0.13 0.25 -0.51 4.01 3.91 1vjeA1 VAL 120 H -0.02 0.25 -0.23 -0.55 8.24 7.69 1vjeA1 VAL 120 HA 0.05 0.12 0.72 -0.75 4.13 4.26 1vjeA1 VAL 120 HB -0.12 0.02 0.14 -0.04 2.12 2.12 1vjeA1 VAL 120 HG13 -0.01 -0.03 -0.05 -0.04 0.97 0.83 1vjeA1 VAL 120 HG23 -0.68 0.03 -0.23 -0.04 0.95 0.03 1vjeA1 SER 121 H 0.08 0.43 0.21 -0.55 8.46 8.64 1vjeA1 SER 121 HA -0.29 0.15 0.49 -0.75 4.49 4.09 1vjeA1 SER 121 HB2 -0.14 -0.05 0.13 -0.04 3.95 3.85 1vjeA1 SER 121 HB3 -0.08 0.24 -0.13 -0.04 3.93 3.92 1vjeA1 GLU 122 H -0.53 0.20 0.16 -0.55 8.60 7.89 1vjeA1 GLU 122 HA 0.12 0.15 0.50 -0.75 4.29 4.30 1vjeA1 GLU 122 HB2 0.06 0.07 0.11 -0.04 2.09 2.29 1vjeA1 GLU 122 HB3 -0.33 -0.02 0.14 -0.04 1.99 1.74 1vjeA1 GLU 122 HG2 -0.16 -0.07 0.08 -0.04 2.34 2.15 1vjeA1 GLU 122 HG3 -0.05 0.07 -0.22 -0.04 2.34 2.10 1vjeA1 LEU 123 H -0.08 -0.01 -0.21 -0.55 8.37 7.52 1vjeA1 LEU 123 HA 0.00 0.15 0.60 -0.75 4.35 4.34 1vjeA1 LEU 123 HB2 -0.03 -0.08 -0.01 -0.04 1.64 1.49 1vjeA1 LEU 123 HB3 -0.01 0.06 -0.12 -0.04 1.64 1.53 1vjeA1 LEU 123 HG -0.04 -0.09 -0.01 -0.04 1.64 1.47 1vjeA1 LEU 123 HD13 -0.03 0.01 -0.01 -0.04 0.93 0.85 1vjeA1 LEU 123 HD23 -0.01 0.02 0.00 -0.04 0.89 0.86 1vjeA1 GLU 124 H 0.01 -0.02 -0.25 -0.55 8.60 7.80 1vjeA1 GLU 124 HA 0.02 0.26 0.94 -0.75 4.29 4.76 1vjeA1 GLU 124 HB2 0.04 0.05 -0.13 -0.04 2.09 2.01 1vjeA1 GLU 124 HB3 0.01 0.03 0.10 -0.04 1.99 2.09 1vjeA1 GLU 124 HG2 -0.00 0.07 -0.09 -0.04 2.34 2.27 1vjeA1 GLU 124 HG3 -0.01 -0.15 -0.21 -0.04 2.34 1.94 1vjeA1 CYS 125 H 0.11 0.38 0.01 -0.55 8.50 8.45 1vjeA1 CYS 125 HA 0.19 0.15 0.83 -0.75 4.58 5.01 1vjeA1 CYS 125 HB2 0.31 0.49 0.07 -0.04 2.97 3.80 1vjeA1 CYS 125 HB3 0.27 -0.07 0.18 -0.04 2.97 3.31 1vjeA1 GLY 126 H 0.18 0.20 0.11 -0.55 8.43 8.37 1vjeA1 GLY 126 HA2 0.10 0.17 0.56 -0.51 4.01 4.32 1vjeA1 GLY 126 HA3 0.07 0.05 0.32 -0.51 4.01 3.94 1vjeA1 ASN 127 H 0.23 0.09 -0.38 -0.55 8.53 7.93 1vjeA1 ASN 127 HA -0.01 0.11 0.41 -0.75 4.76 4.52 1vjeA1 ASN 127 HB2 -0.07 0.12 -0.12 -0.04 2.88 2.77 1vjeA1 ASN 127 HB3 -0.09 0.03 0.13 -0.04 2.79 2.82 1vjeA1 ASN 127 HD21 -0.08 -0.01 0.00 -0.04 7.03 6.90 1vjeA1 ASN 127 HD22 -0.13 0.04 0.01 -0.04 7.74 7.62 1vjeA1 TYR 128 H 0.18 0.27 -0.11 -0.55 8.29 8.08 1vjeA1 TYR 128 HA 0.23 0.13 0.12 -0.75 4.56 4.28 1vjeA1 TYR 128 HB2 0.07 -0.00 -0.10 -0.04 3.06 2.99 1vjeA1 TYR 128 HB3 0.10 0.16 -0.14 -0.04 2.98 3.06 1vjeA1 TYR 128 HD2 0.05 0.10 -0.21 -0.04 7.15 7.05 1vjeA1 TYR 128 HE2 0.03 0.05 -0.04 -0.04 6.85 6.84 1vjeA1 ARG 129 H -0.34 0.05 -0.47 -0.55 8.46 7.15 1vjeA1 ARG 129 HA -0.03 0.16 0.47 -0.75 4.34 4.19 1vjeA1 ARG 129 HB2 -0.21 0.01 -0.05 -0.04 1.90 1.61 1vjeA1 ARG 129 HB3 -0.11 0.03 0.09 -0.04 1.80 1.76 1vjeA1 ARG 129 HG2 -0.21 0.04 -0.03 -0.04 1.67 1.43 1vjeA1 ARG 129 HG3 -1.09 -0.10 -0.15 -0.04 1.67 0.29 1vjeA1 ARG 129 HD2 -0.49 -0.03 -0.04 -0.04 3.22 2.61 1vjeA1 ARG 129 HD3 -0.21 0.03 -0.03 -0.04 3.22 2.98 1vjeA1 ASP 130 H -0.03 0.47 -0.34 -0.55 8.40 7.96 1vjeA1 ASP 130 HA -0.04 0.17 0.87 -0.75 4.63 4.88 1vjeA1 ASP 130 HB2 -0.07 -0.06 0.01 -0.04 2.71 2.55 1vjeA1 ASP 130 HB3 -0.03 0.09 0.22 -0.04 2.70 2.94 1vjeA1 HIS 131 H 0.04 0.34 -0.07 -0.55 8.41 8.18 1vjeA1 HIS 131 HA -0.06 0.27 0.75 -0.75 4.63 4.84 1vjeA1 HIS 131 HB2 -0.07 0.05 -0.05 -0.04 3.26 3.15 1vjeA1 HIS 131 HB3 -0.11 -0.10 -0.01 -0.04 3.20 2.94 1vjeA1 HIS 131 HD2 -0.09 0.23 -0.24 -0.04 6.97 6.83 1vjeA1 HIS 131 HE1 -1.88 0.07 -0.20 -0.04 7.75 5.70 1vjeA1 ASP 132 H 0.08 0.27 -0.15 -0.55 8.40 8.05 1vjeA1 ASP 132 HA 0.04 0.14 0.48 -0.75 4.63 4.54 1vjeA1 ASP 132 HB2 0.03 0.17 -0.15 -0.04 2.71 2.72 1vjeA1 ASP 132 HB3 0.04 -0.07 -0.02 -0.04 2.70 2.61 1vjeA1 LEU 133 H 0.03 0.24 0.07 -0.55 8.37 8.17 1vjeA1 LEU 133 HA 0.03 0.12 0.51 -0.75 4.35 4.26 1vjeA1 LEU 133 HB2 0.02 0.00 0.12 -0.04 1.64 1.74 1vjeA1 LEU 133 HB3 0.04 -0.04 0.10 -0.04 1.64 1.70 1vjeA1 LEU 133 HG 0.08 0.02 -0.19 -0.04 1.64 1.50 1vjeA1 LEU 133 HD13 0.06 0.01 0.07 -0.04 0.93 1.03 1vjeA1 LEU 133 HD23 0.13 0.06 -0.02 -0.04 0.89 1.02 1vjeA1 ALA 134 H 0.03 0.09 -0.04 -0.55 8.40 7.93 1vjeA1 ALA 134 HA 0.03 0.19 0.42 -0.75 4.34 4.22 1vjeA1 ALA 134 HB3 0.01 0.02 0.07 -0.04 1.41 1.48 1vjeA1 ALA 135 H 0.03 0.03 -0.34 -0.55 8.40 7.57 1vjeA1 ALA 135 HA -0.04 0.10 0.35 -0.75 4.34 4.00 1vjeA1 ALA 135 HB3 0.05 0.01 0.07 -0.04 1.41 1.50 1vjeA1 ALA 136 H 0.07 0.40 -0.10 -0.55 8.40 8.22 1vjeA1 ALA 136 HA 0.17 0.00 0.40 -0.75 4.34 4.16 1vjeA1 ALA 136 HB3 0.07 0.03 0.11 -0.04 1.41 1.59 1vjeA1 ARG 137 H 0.06 0.64 -0.10 -0.55 8.46 8.51 1vjeA1 ARG 137 HA 0.08 0.04 0.24 -0.75 4.34 3.95 1vjeA1 ARG 137 HB2 0.04 0.01 0.16 -0.04 1.90 2.07 1vjeA1 ARG 137 HB3 0.05 0.09 0.10 -0.04 1.80 1.99 1vjeA1 ARG 137 HG2 0.11 0.25 0.08 -0.04 1.67 2.07 1vjeA1 ARG 137 HG3 0.08 0.00 0.09 -0.04 1.67 1.80 1vjeA1 ARG 137 HD2 0.10 0.18 0.00 -0.04 3.22 3.47 1vjeA1 ARG 137 HD3 0.06 -0.18 -0.06 -0.04 3.22 2.99 1vjeA1 GLN 138 H 0.01 0.41 -0.19 -0.55 8.47 8.15 1vjeA1 GLN 138 HA -0.01 0.04 0.44 -0.75 4.36 4.08 1vjeA1 GLN 138 HB2 -0.04 0.04 0.10 -0.04 2.15 2.21 1vjeA1 GLN 138 HB3 -0.13 0.02 0.12 -0.04 2.02 1.99 1vjeA1 GLN 138 HG2 -0.07 -0.02 -0.00 -0.04 2.40 2.26 1vjeA1 GLN 138 HG3 -0.10 -0.01 -0.07 -0.04 2.39 2.17 1vjeA1 GLN 138 HE21 -0.02 0.03 -0.02 -0.04 6.97 6.92 1vjeA1 GLN 138 HE22 -0.03 -0.01 0.01 -0.04 7.69 7.61 1vjeA1 HIS 139 H 0.06 0.53 -0.14 -0.55 8.41 8.31 1vjeA1 HIS 139 HA 0.10 0.01 0.42 -0.75 4.63 4.41 1vjeA1 HIS 139 HB2 0.10 0.13 0.14 -0.04 3.26 3.59 1vjeA1 HIS 139 HB3 0.26 -0.04 -0.07 -0.04 3.20 3.31 1vjeA1 HIS 139 HD2 -0.00 -0.06 -0.19 -0.04 6.97 6.68 1vjeA1 HIS 139 HE1 0.02 0.04 -0.06 -0.04 7.75 7.71 1vjeA1 ALA 140 H 0.18 0.46 -0.24 -0.55 8.40 8.26 1vjeA1 ALA 140 HA 0.06 -0.01 0.47 -0.75 4.34 4.11 1vjeA1 ALA 140 HB3 0.06 0.06 0.12 -0.04 1.41 1.62 1vjeA1 ARG 141 H 0.03 0.56 -0.04 -0.55 8.46 8.46 1vjeA1 ARG 141 HA -0.03 -0.00 0.37 -0.75 4.34 3.92 1vjeA1 ARG 141 HB2 -0.00 0.09 0.20 -0.04 1.90 2.14 1vjeA1 ARG 141 HB3 -0.01 -0.05 -0.04 -0.04 1.80 1.65 1vjeA1 ARG 141 HG2 -0.01 -0.05 0.04 -0.04 1.67 1.61 1vjeA1 ARG 141 HG3 0.00 0.20 0.10 -0.04 1.67 1.93 1vjeA1 ARG 141 HD2 -0.01 -0.04 -0.01 -0.04 3.22 3.12 1vjeA1 ARG 141 HD3 -0.01 -0.04 -0.01 -0.04 3.22 3.11 1vjeA1 ASP 142 H 0.02 0.63 -0.13 -0.55 8.40 8.38 1vjeA1 ASP 142 HA -0.00 -0.01 0.49 -0.75 4.63 4.35 1vjeA1 ASP 142 HB2 0.09 0.11 0.10 -0.04 2.71 2.97 1vjeA1 ASP 142 HB3 0.04 -0.03 0.02 -0.04 2.70 2.69 1vjeA1 VAL 143 H -0.01 0.48 -0.18 -0.55 8.24 7.98 1vjeA1 VAL 143 HA -0.07 0.09 0.48 -0.75 4.13 3.88 1vjeA1 VAL 143 HB -0.30 0.09 0.17 -0.04 2.12 2.04 1vjeA1 VAL 143 HG13 -0.36 -0.02 -0.16 -0.04 0.97 0.39 1vjeA1 VAL 143 HG23 -0.36 0.06 0.07 -0.04 0.95 0.68 1vjeA1 LEU 144 H -0.11 0.50 -0.09 -0.55 8.37 8.12 1vjeA1 LEU 144 HA -0.12 -0.04 0.36 -0.75 4.35 3.79 1vjeA1 LEU 144 HB2 -0.07 0.09 0.07 -0.04 1.64 1.69 1vjeA1 LEU 144 HB3 -0.08 -0.05 -0.03 -0.04 1.64 1.44 1vjeA1 LEU 144 HG -0.17 0.11 0.01 -0.04 1.64 1.55 1vjeA1 LEU 144 HD13 -0.09 -0.03 -0.23 -0.04 0.93 0.53 1vjeA1 LEU 144 HD23 -0.17 -0.01 0.00 -0.04 0.89 0.67 1vjeA1 ASP 145 H -0.04 0.59 -0.16 -0.55 8.40 8.24 1vjeA1 ASP 145 HA -0.03 -0.01 0.55 -0.75 4.63 4.38 1vjeA1 ASP 145 HB2 -0.02 0.08 0.16 -0.04 2.71 2.89 1vjeA1 ASP 145 HB3 -0.01 -0.07 -0.02 -0.04 2.70 2.55 1vjeA1 GLN 146 H -0.03 0.52 -0.11 -0.55 8.47 8.30 1vjeA1 GLN 146 HA -0.01 -0.03 0.56 -0.75 4.36 4.13 1vjeA1 GLN 146 HB2 -0.02 0.08 0.21 -0.04 2.15 2.38 1vjeA1 GLN 146 HB3 0.00 0.02 0.11 -0.04 2.02 2.11 1vjeA1 GLN 146 HG2 0.01 -0.10 0.06 -0.04 2.40 2.33 1vjeA1 GLN 146 HG3 -0.00 0.01 0.11 -0.04 2.39 2.46 1vjeA1 GLN 146 HE21 0.05 -0.09 -0.06 -0.04 6.97 6.82 1vjeA1 GLN 146 HE22 0.02 -0.05 0.00 -0.04 7.69 7.62 1vjeA1 GLY 147 H -0.05 0.44 -0.16 -0.55 8.43 8.11 1vjeA1 GLY 147 HA2 -0.05 -0.08 0.37 -0.51 4.01 3.74 1vjeA1 GLY 147 HA3 -0.02 0.10 0.67 -0.51 4.01 4.25 1vjeA1 LEU 148 H -0.05 0.02 0.12 -0.55 8.37 7.92 1vjeA1 LEU 148 HA 0.01 0.30 0.53 -0.75 4.35 4.44 1vjeA1 LEU 148 HB2 -0.04 -0.05 0.05 -0.04 1.64 1.56 1vjeA1 LEU 148 HB3 0.04 -0.07 -0.05 -0.04 1.64 1.52 1vjeA1 LEU 148 HG -0.16 0.04 -0.17 -0.04 1.64 1.31 1vjeA1 LEU 148 HD13 -0.21 -0.02 -0.11 -0.04 0.93 0.56 1vjeA1 LEU 148 HD23 0.05 0.01 -0.22 -0.04 0.89 0.69 1vjeA1 LYS 149 H 0.09 0.31 0.33 -0.55 8.42 8.60 1vjeA1 LYS 149 HA 0.03 0.05 0.49 -0.75 4.32 4.14 1vjeA1 LYS 149 HB2 0.02 -0.08 0.14 -0.04 1.87 1.92 1vjeA1 LYS 149 HB3 0.03 0.17 -0.25 -0.04 1.79 1.71 1vjeA1 LYS 149 HG2 0.04 -0.09 -0.53 -0.04 1.46 0.84 1vjeA1 LYS 149 HG3 0.02 -0.02 -0.10 -0.04 1.46 1.33 1vjeA1 LYS 149 HD2 0.12 -0.05 0.20 -0.04 1.69 1.92 1vjeA1 LYS 149 HD3 0.10 0.02 -0.06 -0.04 1.68 1.71 1vjeA1 LYS 149 HE2 0.04 -0.13 -0.10 -0.04 2.99 2.76 1vjeA1 LYS 149 HE3 0.04 0.05 -0.20 -0.04 2.99 2.84 1vjeA1 VAL 150 H 0.03 0.15 0.15 -0.55 8.24 8.02 1vjeA1 VAL 150 HA 0.07 0.23 0.93 -0.75 4.13 4.60 1vjeA1 VAL 150 HB 0.02 -0.00 0.15 -0.04 2.12 2.25 1vjeA1 VAL 150 HG13 0.03 -0.01 -0.12 -0.04 0.97 0.83 1vjeA1 VAL 150 HG23 0.04 -0.02 -0.08 -0.04 0.95 0.85 1vjeA1 GLN 151 H -0.02 0.54 0.29 -0.55 8.47 8.73 1vjeA1 GLN 151 HA -0.13 0.09 0.67 -0.75 4.36 4.23 1vjeA1 GLN 151 HB2 -0.45 0.09 -0.05 -0.04 2.15 1.70 1vjeA1 GLN 151 HB3 -0.71 -0.03 -0.01 -0.04 2.02 1.23 1vjeA1 GLN 151 HG2 -1.38 -0.08 -0.13 -0.04 2.40 0.76 1vjeA1 GLN 151 HG3 -0.45 0.20 -0.39 -0.04 2.39 1.70 1vjeA1 GLN 151 HE21 -0.12 0.02 0.01 -0.04 6.97 6.84 1vjeA1 GLN 151 HE22 -0.18 0.57 0.03 -0.04 7.69 8.07 1vjeA1 GLU 152 H -0.10 0.15 0.15 -0.55 8.60 8.25 1vjeA1 GLU 152 HA -0.06 0.03 0.52 -0.75 4.29 4.03 1vjeA1 GLU 152 HB2 -0.06 0.01 -0.02 -0.04 2.09 1.98 1vjeA1 GLU 152 HB3 -0.04 0.07 -0.02 -0.04 1.99 1.95 1vjeA1 GLU 152 HG2 -0.03 -0.03 0.02 -0.04 2.34 2.27 1vjeA1 GLU 152 HG3 -0.04 0.03 0.07 -0.04 2.34 2.36 1vjeA1 THR 153 H -0.05 0.09 0.13 -0.55 8.28 7.90 1vjeA1 THR 153 HA -0.08 0.11 0.63 -0.75 4.39 4.30 1vjeA1 THR 153 HB -0.03 -0.05 0.14 -0.04 4.32 4.34 1vjeA1 THR 153 HG23 -0.02 -0.01 -0.20 -0.04 1.22 0.95 1vjeA1 ILE 154 H -0.06 0.22 0.11 -0.55 8.25 7.97 1vjeA1 ILE 154 HA -0.02 0.12 0.78 -0.75 4.18 4.30 1vjeA1 ILE 154 HB -0.03 -0.03 0.14 -0.04 1.89 1.93 1vjeA1 ILE 154 HG12 -0.06 0.11 -0.15 -0.04 1.49 1.34 1vjeA1 ILE 154 HG13 -0.03 0.05 -0.08 -0.04 1.21 1.11 1vjeA1 ILE 154 HG23 -0.01 0.02 -0.07 -0.04 0.93 0.83 1vjeA1 ILE 154 HD13 -0.03 0.01 -0.16 -0.04 0.88 0.66 1vjeA1 LEU 155 H -0.00 0.14 0.07 -0.55 8.37 8.03 1vjeA1 LEU 155 HA 0.02 0.28 0.77 -0.75 4.35 4.66 1vjeA1 LEU 155 HB2 0.01 -0.06 0.07 -0.04 1.64 1.61 1vjeA1 LEU 155 HB3 0.02 0.14 0.03 -0.04 1.64 1.78 1vjeA1 LEU 155 HG -0.00 -0.04 -0.15 -0.04 1.64 1.41 1vjeA1 LEU 155 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.87 1vjeA1 LEU 155 HD23 0.01 0.02 -0.12 -0.04 0.89 0.75 1vjeA1 LEU 156 H 0.04 0.61 0.17 -0.55 8.37 8.65 1vjeA1 LEU 156 HA 0.03 0.11 0.44 -0.75 4.35 4.18 1vjeA1 LEU 156 HB2 0.05 0.05 0.10 -0.04 1.64 1.80 1vjeA1 LEU 156 HB3 0.04 -0.03 0.06 -0.04 1.64 1.67 1vjeA1 LEU 156 HG 0.07 0.00 -0.40 -0.04 1.64 1.28 1vjeA1 LEU 156 HD13 0.10 0.01 -0.07 -0.04 0.93 0.93 1vjeA1 LEU 156 HD23 0.05 -0.03 -0.02 -0.04 0.89 0.85