============================================================================= 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. TYR 17 0.840 4.680 -0.518 0.026 -99.200 -91.000 HIS 40 0.900 -0.781 10.124 8.010 -99.200 -91.000 PHE 51 1.000 -3.569 -2.398 -7.805 -99.200 -91.000 TYR 52 0.840 -3.274 -9.193 0.971 -99.200 -91.000 PHE 57 1.000 0.054 -5.755 1.825 -99.200 -91.000 PHE 58 1.000 2.837 -2.142 -6.831 -99.200 -91.000 TRP 60 1.040 1.495 4.031 -7.276 -99.200 -91.000 TRP6 60 1.020 -0.482 2.925 -7.782 -99.200 -91.000 HIS 64 0.900 6.227 17.829 0.417 -99.200 -91.000 HIS 74 0.900 5.164 6.253 11.085 -99.200 -91.000 HIS 81 0.900 4.544 -3.437 5.080 -99.200 -91.000 PHE 97 1.000 -4.264 5.408 -9.644 -99.200 -91.000 TRP 100 1.040 -3.830 4.105 -0.499 -99.200 -91.000 TRP6 100 1.020 -5.556 3.142 0.720 -99.200 -91.000 HIS 101 0.900 -8.407 4.732 -6.181 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bunA4 LEU 5 HA 0.00 -0.10 0.22 -0.75 4.35 3.72 2bunA4 LEU 5 HB2 0.00 -0.03 0.05 -0.04 1.64 1.63 2bunA4 LEU 5 HB3 0.00 -0.01 -0.05 -0.04 1.64 1.54 2bunA4 LEU 5 HG 0.00 -0.02 -0.02 -0.04 1.64 1.56 2bunA4 LEU 5 HD13 0.00 -0.03 -0.03 -0.04 0.93 0.84 2bunA4 LEU 5 HD23 0.00 -0.01 0.03 -0.04 0.89 0.87 2bunA4 GLU 6 H 0.00 0.07 0.11 -0.55 8.60 8.23 2bunA4 GLU 6 HA 0.00 0.17 0.79 -0.75 4.29 4.51 2bunA4 GLU 6 HB2 0.00 0.00 0.06 -0.04 2.09 2.11 2bunA4 GLU 6 HB3 0.01 -0.03 0.05 -0.04 1.99 1.97 2bunA4 GLU 6 HG2 0.01 -0.03 0.01 -0.04 2.34 2.28 2bunA4 GLU 6 HG3 0.01 0.13 -0.07 -0.04 2.34 2.37 2bunA4 ALA 7 H 0.01 0.15 0.19 -0.55 8.40 8.21 2bunA4 ALA 7 HA 0.01 0.19 0.88 -0.75 4.34 4.66 2bunA4 ALA 7 HB3 0.01 0.02 0.02 -0.04 1.41 1.41 2bunA4 ASP 8 H 0.01 0.29 0.19 -0.55 8.40 8.34 2bunA4 ASP 8 HA 0.01 0.17 0.80 -0.75 4.63 4.85 2bunA4 ASP 8 HB2 0.01 0.09 -0.08 -0.04 2.71 2.69 2bunA4 ASP 8 HB3 0.01 0.05 0.11 -0.04 2.70 2.82 2bunA4 VAL 9 H 0.01 0.21 0.12 -0.55 8.24 8.03 2bunA4 VAL 9 HA 0.01 0.18 0.61 -0.75 4.13 4.18 2bunA4 VAL 9 HB 0.02 0.05 0.15 -0.04 2.12 2.29 2bunA4 VAL 9 HG13 0.01 0.02 0.03 -0.04 0.97 0.99 2bunA4 VAL 9 HG23 0.02 -0.04 0.01 -0.04 0.95 0.90 2bunA4 THR 10 H 0.01 -0.04 -0.40 -0.55 8.28 7.31 2bunA4 THR 10 HA 0.01 0.01 0.15 -0.75 4.39 3.81 2bunA4 THR 10 HB 0.01 -0.03 0.15 -0.04 4.32 4.41 2bunA4 THR 10 HG23 0.01 0.06 -0.10 -0.04 1.22 1.14 2bunA4 MET 11 H 0.02 -0.03 -0.31 -0.55 8.47 7.60 2bunA4 MET 11 HA 0.02 0.14 0.57 -0.75 4.52 4.49 2bunA4 MET 11 HB2 0.02 -0.07 0.07 -0.04 2.15 2.13 2bunA4 MET 11 HB3 0.02 0.05 0.03 -0.04 2.03 2.09 2bunA4 MET 11 HG2 0.02 0.06 0.02 -0.04 2.63 2.69 2bunA4 MET 11 HG3 0.02 0.13 -0.12 -0.04 2.56 2.55 2bunA4 MET 11 HE3 0.03 0.01 -0.01 -0.04 2.10 2.09 2bunA4 THR 12 H 0.02 0.24 0.28 -0.55 8.28 8.27 2bunA4 THR 12 HA 0.02 0.16 0.79 -0.75 4.39 4.61 2bunA4 THR 12 HB 0.02 -0.01 0.15 -0.04 4.32 4.44 2bunA4 THR 12 HG23 0.01 0.02 -0.08 -0.04 1.22 1.14 2bunA4 GLY 13 H 0.02 0.17 0.16 -0.55 8.43 8.24 2bunA4 GLY 13 HA2 0.02 0.12 0.38 -0.51 4.01 4.03 2bunA4 GLY 13 HA3 0.03 0.03 0.15 -0.51 4.01 3.71 2bunA4 SER 14 H 0.03 0.28 0.06 -0.55 8.46 8.28 2bunA4 SER 14 HA 0.03 0.14 0.54 -0.75 4.49 4.45 2bunA4 SER 14 HB2 0.04 0.12 -0.17 -0.04 3.95 3.89 2bunA4 SER 14 HB3 0.05 -0.00 0.13 -0.04 3.93 4.06 2bunA4 ASP 15 H 0.07 0.21 0.09 -0.55 8.40 8.22 2bunA4 ASP 15 HA 0.03 0.24 1.04 -0.75 4.63 5.20 2bunA4 ASP 15 HB2 0.32 -0.04 0.29 -0.04 2.71 3.24 2bunA4 ASP 15 HB3 0.12 0.05 -0.00 -0.04 2.70 2.83 2bunA4 LEU 16 H 0.04 0.31 -0.02 -0.55 8.37 8.14 2bunA4 LEU 16 HA 0.03 0.28 0.92 -0.75 4.35 4.83 2bunA4 LEU 16 HB2 0.06 0.08 -0.41 -0.04 1.64 1.33 2bunA4 LEU 16 HB3 0.06 -0.04 -0.10 -0.04 1.64 1.52 2bunA4 LEU 16 HG 0.07 -0.02 -0.33 -0.04 1.64 1.32 2bunA4 LEU 16 HD13 0.09 0.07 -0.27 -0.04 0.93 0.78 2bunA4 LEU 16 HD23 0.06 -0.09 -0.26 -0.04 0.89 0.57 2bunA4 VAL 17 H 0.03 0.83 0.48 -0.55 8.24 9.03 2bunA4 VAL 17 HA 0.03 -0.03 1.06 -0.75 4.13 4.44 2bunA4 VAL 17 HB -0.03 -0.05 -0.01 -0.04 2.12 1.99 2bunA4 VAL 17 HG13 0.02 0.03 -0.20 -0.04 0.97 0.78 2bunA4 VAL 17 HG23 -0.03 0.00 -0.13 -0.04 0.95 0.75 2bunA4 SER 18 H 0.07 0.92 0.35 -0.55 8.46 9.25 2bunA4 SER 18 HA 0.12 0.42 1.25 -0.75 4.49 5.53 2bunA4 SER 18 HB2 0.17 -0.11 -0.10 -0.04 3.95 3.87 2bunA4 SER 18 HB3 0.16 -0.02 0.09 -0.04 3.93 4.13 2bunA4 CYS 19 H 0.11 0.40 0.27 -0.55 8.50 8.74 2bunA4 CYS 19 HA 0.10 0.29 1.25 -0.75 4.58 5.47 2bunA4 CYS 19 HB2 0.09 -0.03 0.15 -0.04 2.97 3.13 2bunA4 CYS 19 HB3 0.08 0.04 0.01 -0.04 2.97 3.05 2bunA4 CYS 20 H 0.12 0.92 0.32 -0.55 8.50 9.31 2bunA4 CYS 20 HA 0.21 0.06 1.08 -0.75 4.58 5.18 2bunA4 CYS 20 HB2 0.15 -0.06 -0.09 -0.04 2.97 2.93 2bunA4 CYS 20 HB3 0.11 0.02 0.20 -0.04 2.97 3.25 2bunA4 TYR 21 H -0.33 0.70 0.47 -0.55 8.29 8.58 2bunA4 TYR 21 HA -0.07 0.50 1.35 -0.75 4.56 5.59 2bunA4 TYR 21 HB2 -0.10 -0.00 -0.22 -0.04 3.06 2.69 2bunA4 TYR 21 HB3 -0.08 -0.11 -0.17 -0.04 2.98 2.58 2bunA4 TYR 21 HD2 -0.13 0.05 -0.37 -0.04 7.15 6.66 2bunA4 TYR 21 HE2 -0.16 -0.05 -0.24 -0.04 6.85 6.37 2bunA4 ARG 22 H 0.13 0.80 0.32 -0.55 8.46 9.15 2bunA4 ARG 22 HA -0.10 0.19 1.08 -0.75 4.34 4.76 2bunA4 ARG 22 HB2 0.23 0.08 0.26 -0.04 1.90 2.42 2bunA4 ARG 22 HB3 0.26 -0.00 0.00 -0.04 1.80 2.02 2bunA4 ARG 22 HG2 0.10 -0.13 -0.35 -0.04 1.67 1.25 2bunA4 ARG 22 HG3 0.11 -0.02 -0.04 -0.04 1.67 1.69 2bunA4 ARG 22 HD2 0.11 0.02 0.01 -0.04 3.22 3.32 2bunA4 ARG 22 HD3 0.09 0.26 0.18 -0.04 3.22 3.71 2bunA4 SER 23 H 0.13 1.00 0.50 -0.55 8.46 9.55 2bunA4 SER 23 HA 0.07 0.07 0.46 -0.75 4.49 4.33 2bunA4 SER 23 HB2 0.20 0.02 -0.00 -0.04 3.95 4.13 2bunA4 SER 23 HB3 0.10 -0.24 0.02 -0.04 3.93 3.77 2bunA4 LEU 24 H 0.08 0.03 0.06 -0.55 8.37 8.00 2bunA4 LEU 24 HA 0.06 0.19 1.19 -0.75 4.35 5.04 2bunA4 LEU 24 HB2 0.04 -0.09 0.22 -0.04 1.64 1.77 2bunA4 LEU 24 HB3 0.03 0.14 0.13 -0.04 1.64 1.91 2bunA4 LEU 24 HG 0.03 0.04 0.01 -0.04 1.64 1.69 2bunA4 LEU 24 HD13 0.05 0.04 0.00 -0.04 0.93 0.98 2bunA4 LEU 24 HD23 0.05 -0.04 -0.22 -0.04 0.89 0.64 2bunA4 ALA 25 H -0.01 0.13 -0.10 -0.55 8.40 7.87 2bunA4 ALA 25 HA 0.19 -0.23 0.29 -0.75 4.34 3.84 2bunA4 ALA 25 HB3 -0.90 0.02 -0.04 -0.04 1.41 0.45 2bunA4 ALA 26 H 0.14 -0.06 -0.03 -0.55 8.40 7.90 2bunA4 ALA 26 HA 0.06 0.20 0.22 -0.75 4.34 4.06 2bunA4 ALA 26 HB3 0.09 0.02 -0.11 -0.04 1.41 1.37 2bunA4 PRO 27 HA 0.04 0.11 0.40 -0.51 4.44 4.48 2bunA4 PRO 27 HB2 0.03 0.04 0.06 -0.04 2.28 2.37 2bunA4 PRO 27 HB3 0.03 0.05 0.16 -0.04 2.02 2.22 2bunA4 PRO 27 HG2 0.03 0.00 0.05 -0.04 2.03 2.07 2bunA4 PRO 27 HG3 0.03 0.05 0.09 -0.04 2.03 2.15 2bunA4 PRO 27 HD2 0.04 0.03 0.24 -0.04 3.68 3.95 2bunA4 PRO 27 HD3 0.03 0.24 0.20 -0.04 3.65 4.08 2bunA4 ASP 28 H 0.05 -0.01 -1.02 -0.55 8.40 6.87 2bunA4 ASP 28 HA 0.03 0.26 0.84 -0.75 4.63 5.01 2bunA4 ASP 28 HB2 0.03 0.01 0.12 -0.04 2.71 2.82 2bunA4 ASP 28 HB3 0.03 -0.01 -0.08 -0.04 2.70 2.60 2bunA4 LEU 29 H 0.05 0.38 -0.18 -0.55 8.37 8.07 2bunA4 LEU 29 HA 0.06 0.05 0.48 -0.75 4.35 4.19 2bunA4 LEU 29 HB2 0.08 0.07 -0.06 -0.04 1.64 1.68 2bunA4 LEU 29 HB3 0.09 -0.03 -0.07 -0.04 1.64 1.59 2bunA4 LEU 29 HG 0.09 0.25 -0.00 -0.04 1.64 1.94 2bunA4 LEU 29 HD13 0.15 -0.05 -0.20 -0.04 0.93 0.79 2bunA4 LEU 29 HD23 0.10 -0.02 -0.10 -0.04 0.89 0.83 2bunA4 THR 30 H 0.05 0.15 0.17 -0.55 8.28 8.10 2bunA4 THR 30 HA 0.03 0.17 0.76 -0.75 4.39 4.60 2bunA4 THR 30 HB 0.03 -0.30 -0.01 -0.04 4.32 3.99 2bunA4 THR 30 HG23 0.02 0.06 0.02 -0.04 1.22 1.27 2bunA4 LEU 31 H 0.02 0.30 0.15 -0.55 8.37 8.30 2bunA4 LEU 31 HA 0.01 0.09 0.42 -0.75 4.35 4.12 2bunA4 LEU 31 HB2 -0.00 0.12 0.13 -0.04 1.64 1.84 2bunA4 LEU 31 HB3 0.00 -0.05 0.15 -0.04 1.64 1.70 2bunA4 LEU 31 HG -0.01 -0.02 -0.19 -0.04 1.64 1.38 2bunA4 LEU 31 HD13 -0.05 0.00 -0.01 -0.04 0.93 0.84 2bunA4 LEU 31 HD23 -0.01 0.03 -0.03 -0.04 0.89 0.83 2bunA4 ARG 32 H 0.02 0.13 -0.12 -0.55 8.46 7.94 2bunA4 ARG 32 HA 0.02 0.12 0.29 -0.75 4.34 4.01 2bunA4 ARG 32 HB2 0.01 0.05 0.07 -0.04 1.90 1.99 2bunA4 ARG 32 HB3 0.01 0.01 0.03 -0.04 1.80 1.81 2bunA4 ARG 32 HG2 0.01 0.05 -0.03 -0.04 1.67 1.66 2bunA4 ARG 32 HG3 0.01 -0.01 -0.15 -0.04 1.67 1.48 2bunA4 ARG 32 HD2 0.01 -0.05 0.04 -0.04 3.22 3.18 2bunA4 ARG 32 HD3 0.01 0.04 -0.01 -0.04 3.22 3.22 2bunA4 ASP 33 H 0.03 0.06 -0.51 -0.55 8.40 7.43 2bunA4 ASP 33 HA 0.02 0.09 0.43 -0.75 4.63 4.42 2bunA4 ASP 33 HB2 0.05 0.12 0.18 -0.04 2.71 3.02 2bunA4 ASP 33 HB3 0.05 0.02 0.04 -0.04 2.70 2.76 2bunA4 LEU 34 H 0.06 0.35 -0.18 -0.55 8.37 8.06 2bunA4 LEU 34 HA 0.16 0.05 0.49 -0.75 4.35 4.29 2bunA4 LEU 34 HB2 0.05 0.09 0.15 -0.04 1.64 1.88 2bunA4 LEU 34 HB3 0.12 -0.02 0.00 -0.04 1.64 1.70 2bunA4 LEU 34 HG 0.12 -0.02 -0.03 -0.04 1.64 1.67 2bunA4 LEU 34 HD13 0.32 -0.01 -0.00 -0.04 0.93 1.20 2bunA4 LEU 34 HD23 0.12 -0.03 -0.07 -0.04 0.89 0.87 2bunA4 LEU 35 H 0.04 0.55 -0.12 -0.55 8.37 8.30 2bunA4 LEU 35 HA 0.06 0.09 0.37 -0.75 4.35 4.11 2bunA4 LEU 35 HB2 0.02 0.03 0.07 -0.04 1.64 1.73 2bunA4 LEU 35 HB3 0.02 0.02 0.01 -0.04 1.64 1.65 2bunA4 LEU 35 HG 0.01 -0.04 -0.09 -0.04 1.64 1.48 2bunA4 LEU 35 HD13 0.02 0.01 -0.12 -0.04 0.93 0.79 2bunA4 LEU 35 HD23 0.01 0.09 -0.07 -0.04 0.89 0.87 2bunA4 ASP 36 H 0.04 0.36 -0.38 -0.55 8.40 7.86 2bunA4 ASP 36 HA 0.01 0.11 0.83 -0.75 4.63 4.83 2bunA4 ASP 36 HB2 0.01 0.06 0.09 -0.04 2.71 2.83 2bunA4 ASP 36 HB3 0.01 0.05 0.12 -0.04 2.70 2.83 2bunA4 ILE 37 H 0.04 0.60 -0.05 -0.55 8.25 8.29 2bunA4 ILE 37 HA -0.03 -0.01 0.41 -0.75 4.18 3.80 2bunA4 ILE 37 HB 0.14 0.16 0.27 -0.04 1.89 2.42 2bunA4 ILE 37 HG12 -0.01 -0.06 0.04 -0.04 1.49 1.42 2bunA4 ILE 37 HG13 0.03 0.15 0.12 -0.04 1.21 1.47 2bunA4 ILE 37 HG23 0.09 -0.02 -0.16 -0.04 0.93 0.81 2bunA4 ILE 37 HD13 0.15 -0.05 -0.03 -0.04 0.88 0.91 2bunA4 VAL 38 H 0.12 0.60 -0.10 -0.55 8.24 8.31 2bunA4 VAL 38 HA 0.36 -0.04 0.28 -0.75 4.13 3.97 2bunA4 VAL 38 HB 0.23 0.09 0.16 -0.04 2.12 2.55 2bunA4 VAL 38 HG13 0.09 0.02 0.07 -0.04 0.97 1.11 2bunA4 VAL 38 HG23 0.29 -0.04 0.00 -0.04 0.95 1.16 2bunA4 GLU 39 H 0.04 0.24 -0.52 -0.55 8.60 7.81 2bunA4 GLU 39 HA 0.02 0.03 0.36 -0.75 4.29 3.94 2bunA4 GLU 39 HB2 -0.01 0.12 0.24 -0.04 2.09 2.40 2bunA4 GLU 39 HB3 -0.00 -0.04 0.06 -0.04 1.99 1.96 2bunA4 GLU 39 HG2 0.03 0.23 0.17 -0.04 2.34 2.73 2bunA4 GLU 39 HG3 0.01 -0.03 0.11 -0.04 2.34 2.39 2bunA4 THR 40 H -0.05 0.70 0.09 -0.55 8.28 8.47 2bunA4 THR 40 HA -0.07 0.01 0.26 -0.75 4.39 3.83 2bunA4 THR 40 HB -0.11 0.03 0.09 -0.04 4.32 4.29 2bunA4 THR 40 HG23 -0.12 -0.01 -0.04 -0.04 1.22 1.00 2bunA4 SER 41 H -0.22 0.74 -0.23 -0.55 8.46 8.21 2bunA4 SER 41 HA -0.34 0.05 0.31 -0.75 4.49 3.76 2bunA4 SER 41 HB2 -0.81 -0.07 -0.05 -0.04 3.95 2.97 2bunA4 SER 41 HB3 -0.35 -0.01 0.02 -0.04 3.93 3.55 2bunA4 GLN 42 H -0.49 0.52 -0.03 -0.55 8.47 7.91 2bunA4 GLN 42 HA -0.44 -0.03 0.32 -0.75 4.36 3.46 2bunA4 GLN 42 HB2 0.14 -0.03 0.11 -0.04 2.15 2.33 2bunA4 GLN 42 HB3 0.06 0.03 0.12 -0.04 2.02 2.19 2bunA4 GLN 42 HG2 -0.03 0.27 0.25 -0.04 2.40 2.85 2bunA4 GLN 42 HG3 0.01 -0.05 -0.11 -0.04 2.39 2.20 2bunA4 GLN 42 HE21 0.06 0.03 0.01 -0.04 6.97 7.03 2bunA4 GLN 42 HE22 0.11 -0.07 -0.04 -0.04 7.69 7.64 2bunA4 ALA 43 H -0.13 0.48 -0.25 -0.55 8.40 7.96 2bunA4 ALA 43 HA -0.05 0.04 0.43 -0.75 4.34 4.01 2bunA4 ALA 43 HB3 -0.04 0.04 0.08 -0.04 1.41 1.44 2bunA4 HIS 44 H -0.07 0.32 -0.42 -0.55 8.41 7.69 2bunA4 HIS 44 HA -0.10 0.09 0.71 -0.75 4.63 4.57 2bunA4 HIS 44 HB2 -0.16 0.14 0.14 -0.04 3.26 3.35 2bunA4 HIS 44 HB3 -0.20 0.10 0.16 -0.04 3.20 3.21 2bunA4 HIS 44 HD2 -0.12 -0.03 -0.19 -0.04 6.97 6.58 2bunA4 HIS 44 HE1 -0.08 -0.00 -0.02 -0.04 7.75 7.60 2bunA4 ASN 45 H -0.14 0.73 0.12 -0.55 8.53 8.68 2bunA4 ASN 45 HA -0.06 -0.02 0.41 -0.75 4.76 4.33 2bunA4 ASN 45 HB2 -0.23 0.01 0.15 -0.04 2.88 2.77 2bunA4 ASN 45 HB3 -0.10 0.07 -0.05 -0.04 2.79 2.68 2bunA4 ASN 45 HD21 -1.37 -0.04 -0.24 -0.04 7.03 5.34 2bunA4 ASN 45 HD22 -1.15 -0.03 -0.19 -0.04 7.74 6.32 2bunA4 ALA 46 H -0.07 0.80 0.01 -0.55 8.40 8.59 2bunA4 ALA 46 HA -0.02 0.06 0.42 -0.75 4.34 4.05 2bunA4 ALA 46 HB3 -0.03 0.01 0.12 -0.04 1.41 1.47 2bunA4 ARG 47 H -0.09 0.20 -0.49 -0.55 8.46 7.53 2bunA4 ARG 47 HA -0.07 0.04 0.46 -0.75 4.34 4.01 2bunA4 ARG 47 HB2 -0.11 0.13 0.20 -0.04 1.90 2.07 2bunA4 ARG 47 HB3 -0.23 0.12 0.21 -0.04 1.80 1.86 2bunA4 ARG 47 HG2 -0.15 -0.01 -0.15 -0.04 1.67 1.31 2bunA4 ARG 47 HG3 -0.09 -0.04 0.07 -0.04 1.67 1.57 2bunA4 ARG 47 HD2 -0.11 0.00 0.05 -0.04 3.22 3.12 2bunA4 ARG 47 HD3 -0.23 0.00 0.04 -0.04 3.22 2.99 2bunA4 ALA 48 H -0.15 0.68 -0.03 -0.55 8.40 8.36 2bunA4 ALA 48 HA -0.10 0.12 0.49 -0.75 4.34 4.10 2bunA4 ALA 48 HB3 -0.11 -0.04 0.12 -0.04 1.41 1.33 2bunA4 GLN 49 H -0.05 0.26 -0.72 -0.55 8.47 7.41 2bunA4 GLN 49 HA -0.01 0.11 0.26 -0.75 4.36 3.97 2bunA4 GLN 49 HB2 0.01 0.13 0.24 -0.04 2.15 2.49 2bunA4 GLN 49 HB3 0.01 -0.08 0.20 -0.04 2.02 2.10 2bunA4 GLN 49 HG2 -0.02 -0.03 0.01 -0.04 2.40 2.32 2bunA4 GLN 49 HG3 -0.03 0.11 -0.41 -0.04 2.39 2.02 2bunA4 GLN 49 HE21 -0.05 0.01 -0.19 -0.04 6.97 6.70 2bunA4 GLN 49 HE22 -0.07 -0.11 0.01 -0.04 7.69 7.48 2bunA4 LEU 50 H -0.02 0.65 0.01 -0.55 8.37 8.46 2bunA4 LEU 50 HA 0.02 0.31 0.86 -0.75 4.35 4.79 2bunA4 LEU 50 HB2 -0.04 -0.03 0.10 -0.04 1.64 1.63 2bunA4 LEU 50 HB3 -0.03 -0.06 -0.14 -0.04 1.64 1.37 2bunA4 LEU 50 HG 0.01 -0.02 -0.31 -0.04 1.64 1.27 2bunA4 LEU 50 HD13 0.02 -0.03 -0.27 -0.04 0.93 0.61 2bunA4 LEU 50 HD23 -0.01 -0.02 -0.23 -0.04 0.89 0.59 2bunA4 THR 51 H 0.02 0.76 0.38 -0.55 8.28 8.89 2bunA4 THR 51 HA 0.06 0.06 0.47 -0.75 4.39 4.22 2bunA4 THR 51 HB 0.16 -0.15 -0.32 -0.04 4.32 3.97 2bunA4 THR 51 HG23 0.08 0.09 -0.47 -0.04 1.22 0.88 2bunA4 GLY 52 H -0.07 0.52 -0.18 -0.55 8.43 8.16 2bunA4 GLY 52 HA2 -0.11 0.07 0.30 -0.51 4.01 3.76 2bunA4 GLY 52 HA3 -1.07 0.15 0.71 -0.51 4.01 3.30 2bunA4 ALA 53 H -1.14 0.48 0.31 -0.55 8.40 7.51 2bunA4 ALA 53 HA -0.94 0.11 0.46 -0.75 4.34 3.22 2bunA4 ALA 53 HB3 -0.48 0.05 0.10 -0.04 1.41 1.03 2bunA4 LEU 54 H -0.81 0.54 0.21 -0.55 8.37 7.77 2bunA4 LEU 54 HA -0.08 0.34 1.22 -0.75 4.35 5.08 2bunA4 LEU 54 HB2 0.06 0.02 0.09 -0.04 1.64 1.77 2bunA4 LEU 54 HB3 -0.24 -0.09 0.32 -0.04 1.64 1.58 2bunA4 LEU 54 HG 0.37 -0.00 -0.03 -0.04 1.64 1.93 2bunA4 LEU 54 HD13 0.40 -0.02 -0.34 -0.04 0.93 0.93 2bunA4 LEU 54 HD23 0.12 0.06 -0.09 -0.04 0.89 0.94 2bunA4 PHE 55 H 0.30 1.00 0.45 -0.55 8.34 9.53 2bunA4 PHE 55 HA 0.14 0.05 1.01 -0.75 4.62 5.06 2bunA4 PHE 55 HB2 0.24 0.03 0.13 -0.04 3.15 3.51 2bunA4 PHE 55 HB3 0.12 -0.00 0.02 -0.04 3.06 3.16 2bunA4 PHE 55 HD2 0.26 0.02 -0.06 -0.04 7.28 7.47 2bunA4 PHE 55 HE2 0.22 0.02 -0.10 -0.04 7.38 7.48 2bunA4 PHE 55 HZ 0.19 0.02 -0.09 -0.04 7.32 7.40 2bunA4 TYR 56 H 0.32 0.21 0.10 -0.55 8.29 8.36 2bunA4 TYR 56 HA 0.15 0.42 0.90 -0.75 4.56 5.27 2bunA4 TYR 56 HB2 0.11 0.03 -0.11 -0.04 3.06 3.05 2bunA4 TYR 56 HB3 0.03 -0.09 0.10 -0.04 2.98 2.99 2bunA4 TYR 56 HD2 -0.20 0.02 -0.24 -0.04 7.15 6.70 2bunA4 TYR 56 HE2 -0.21 -0.03 -0.13 -0.04 6.85 6.43 2bunA4 SER 57 H 0.26 0.69 0.24 -0.55 8.46 9.11 2bunA4 SER 57 HA 0.15 0.06 0.39 -0.75 4.49 4.34 2bunA4 SER 57 HB2 0.07 0.01 0.12 -0.04 3.95 4.11 2bunA4 SER 57 HB3 0.10 0.13 0.11 -0.04 3.93 4.23 2bunA4 GLN 58 H 0.08 0.21 0.15 -0.55 8.47 8.36 2bunA4 GLN 58 HA 0.05 0.09 0.34 -0.75 4.36 4.08 2bunA4 GLN 58 HB2 0.05 0.19 -0.18 -0.04 2.15 2.17 2bunA4 GLN 58 HB3 0.03 0.05 0.18 -0.04 2.02 2.24 2bunA4 GLN 58 HG2 0.02 0.05 0.02 -0.04 2.40 2.45 2bunA4 GLN 58 HG3 0.04 -0.11 -0.15 -0.04 2.39 2.12 2bunA4 GLN 58 HE21 0.00 0.00 -0.01 -0.04 6.97 6.92 2bunA4 GLN 58 HE22 -0.01 0.02 -0.02 -0.04 7.69 7.64 2bunA4 GLY 59 H 0.16 -0.02 -0.50 -0.55 8.43 7.52 2bunA4 GLY 59 HA2 0.04 0.19 0.58 -0.51 4.01 4.31 2bunA4 GLY 59 HA3 0.09 0.03 0.20 -0.51 4.01 3.82 2bunA4 VAL 60 H 0.06 0.36 -0.38 -0.55 8.24 7.73 2bunA4 VAL 60 HA 0.03 0.10 0.91 -0.75 4.13 4.41 2bunA4 VAL 60 HB 0.09 0.05 0.08 -0.04 2.12 2.29 2bunA4 VAL 60 HG13 0.04 0.03 -0.04 -0.04 0.97 0.95 2bunA4 VAL 60 HG23 0.07 0.04 -0.00 -0.04 0.95 1.02 2bunA4 PHE 61 H 0.15 0.65 0.45 -0.55 8.34 9.05 2bunA4 PHE 61 HA -0.09 0.19 0.98 -0.75 4.62 4.95 2bunA4 PHE 61 HB2 -0.13 -0.31 0.02 -0.04 3.15 2.69 2bunA4 PHE 61 HB3 0.00 -0.10 0.12 -0.04 3.06 3.04 2bunA4 PHE 61 HD2 0.02 -0.05 0.07 -0.04 7.28 7.28 2bunA4 PHE 61 HE2 0.15 0.14 0.08 -0.04 7.38 7.71 2bunA4 PHE 61 HZ 0.15 0.05 0.02 -0.04 7.32 7.49 2bunA4 PHE 62 H 0.44 0.88 0.40 -0.55 8.34 9.51 2bunA4 PHE 62 HA -0.03 0.24 1.22 -0.75 4.62 5.29 2bunA4 PHE 62 HB2 0.09 -0.00 -0.07 -0.04 3.15 3.12 2bunA4 PHE 62 HB3 0.27 -0.10 0.13 -0.04 3.06 3.31 2bunA4 PHE 62 HD2 0.27 -0.07 -0.12 -0.04 7.28 7.31 2bunA4 PHE 62 HE2 -0.02 -0.03 -0.16 -0.04 7.38 7.13 2bunA4 PHE 62 HZ -0.14 -0.04 -0.10 -0.04 7.32 7.00 2bunA4 GLN 63 H -1.09 0.62 0.31 -0.55 8.47 7.76 2bunA4 GLN 63 HA -0.06 0.28 1.00 -0.75 4.36 4.81 2bunA4 GLN 63 HB2 -0.32 -0.06 -0.08 -0.04 2.15 1.64 2bunA4 GLN 63 HB3 -0.96 -0.02 -0.05 -0.04 2.02 0.94 2bunA4 GLN 63 HG2 -0.04 0.14 0.01 -0.04 2.40 2.47 2bunA4 GLN 63 HG3 0.14 -0.04 0.01 -0.04 2.39 2.45 2bunA4 GLN 63 HE21 0.21 0.10 -0.21 -0.04 6.97 7.03 2bunA4 GLN 63 HE22 0.04 -0.02 -0.16 -0.04 7.69 7.51 2bunA4 TRP 64 H 0.03 0.44 0.39 -0.55 7.97 8.28 2bunA4 TRP 64 HA -0.14 0.25 0.68 -0.75 4.62 4.66 2bunA4 TRP 64 HB2 -0.02 0.09 0.23 -0.04 3.23 3.50 2bunA4 TRP 64 HB3 -0.14 -0.02 -0.02 -0.04 3.23 3.01 2bunA4 TRP 64 HD1 0.04 0.03 -0.23 -0.04 7.22 7.02 2bunA4 TRP 64 HE1 0.02 -0.04 -0.18 -0.04 10.20 9.97 2bunA4 TRP 64 HE3 0.23 0.00 0.03 -0.04 7.59 7.81 2bunA4 TRP 64 HZ2 -0.69 -0.01 -0.15 -0.04 7.44 6.55 2bunA4 TRP 64 HZ3 0.12 -0.03 -0.08 -0.04 7.13 7.11 2bunA4 TRP 64 HH2 -0.63 0.01 -0.11 -0.04 7.19 6.43 2bunA4 LEU 65 H 0.11 0.71 0.36 -0.55 8.37 9.01 2bunA4 LEU 65 HA -0.33 0.25 0.99 -0.75 4.35 4.51 2bunA4 LEU 65 HB2 -0.03 0.03 -0.04 -0.04 1.64 1.55 2bunA4 LEU 65 HB3 -0.00 0.01 -0.15 -0.04 1.64 1.46 2bunA4 LEU 65 HG 0.04 -0.10 0.06 -0.04 1.64 1.60 2bunA4 LEU 65 HD13 -0.00 0.01 -0.11 -0.04 0.93 0.79 2bunA4 LEU 65 HD23 0.14 0.03 -0.09 -0.04 0.89 0.93 2bunA4 GLU 66 H -0.12 0.91 0.39 -0.55 8.60 9.24 2bunA4 GLU 66 HA 0.08 0.26 1.15 -0.75 4.29 5.02 2bunA4 GLU 66 HB2 0.06 -0.06 0.21 -0.04 2.09 2.26 2bunA4 GLU 66 HB3 0.12 -0.05 0.04 -0.04 1.99 2.05 2bunA4 GLU 66 HG2 0.28 0.04 -0.20 -0.04 2.34 2.41 2bunA4 GLU 66 HG3 -0.16 0.07 -0.17 -0.04 2.34 2.04 2bunA4 GLY 67 H 0.05 0.79 0.43 -0.55 8.43 9.15 2bunA4 GLY 67 HA2 0.04 0.01 0.16 -0.51 4.01 3.71 2bunA4 GLY 67 HA3 0.05 0.28 0.66 -0.51 4.01 4.50 2bunA4 HIS 68 H 0.13 0.29 0.18 -0.55 8.41 8.46 2bunA4 HIS 68 HA 0.02 0.48 0.93 -0.75 4.63 5.31 2bunA4 HIS 68 HB2 0.01 0.10 0.24 -0.04 3.26 3.58 2bunA4 HIS 68 HB3 0.00 -0.02 0.24 -0.04 3.20 3.38 2bunA4 HIS 68 HD2 0.01 -0.15 -0.07 -0.04 6.97 6.71 2bunA4 HIS 68 HE1 0.01 0.02 0.04 -0.04 7.75 7.78 2bunA4 PRO 69 HA -0.09 0.04 0.22 -0.51 4.44 4.10 2bunA4 PRO 69 HB2 -0.20 0.03 0.02 -0.04 2.28 2.09 2bunA4 PRO 69 HB3 -0.12 0.06 0.02 -0.04 2.02 1.95 2bunA4 PRO 69 HG2 -0.60 0.03 0.04 -0.04 2.03 1.47 2bunA4 PRO 69 HG3 -0.18 0.11 -0.02 -0.04 2.03 1.89 2bunA4 PRO 69 HD2 -0.47 0.41 0.08 -0.04 3.68 3.66 2bunA4 PRO 69 HD3 -0.14 0.06 -0.23 -0.04 3.65 3.29 2bunA4 ALA 70 H -0.28 0.21 -0.14 -0.55 8.40 7.64 2bunA4 ALA 70 HA -0.00 0.07 0.40 -0.75 4.34 4.06 2bunA4 ALA 70 HB3 0.09 0.04 0.05 -0.04 1.41 1.56 2bunA4 ALA 71 H 0.11 0.50 -0.12 -0.55 8.40 8.35 2bunA4 ALA 71 HA 0.08 0.11 0.61 -0.75 4.34 4.39 2bunA4 ALA 71 HB3 0.08 0.04 0.11 -0.04 1.41 1.59 2bunA4 VAL 72 H 0.02 0.38 -0.29 -0.55 8.24 7.80 2bunA4 VAL 72 HA 0.01 0.05 0.25 -0.75 4.13 3.69 2bunA4 VAL 72 HB 0.00 0.10 -0.08 -0.04 2.12 2.10 2bunA4 VAL 72 HG13 0.03 -0.02 -0.11 -0.04 0.97 0.83 2bunA4 VAL 72 HG23 0.01 -0.01 -0.38 -0.04 0.95 0.53 2bunA4 ALA 73 H 0.00 0.59 -0.14 -0.55 8.40 8.31 2bunA4 ALA 73 HA -0.01 0.02 0.43 -0.75 4.34 4.02 2bunA4 ALA 73 HB3 -0.01 0.02 0.02 -0.04 1.41 1.40 2bunA4 GLU 74 H 0.04 0.51 -0.30 -0.55 8.60 8.30 2bunA4 GLU 74 HA 0.05 0.01 0.50 -0.75 4.29 4.10 2bunA4 GLU 74 HB2 0.08 0.12 0.21 -0.04 2.09 2.45 2bunA4 GLU 74 HB3 0.09 0.15 0.20 -0.04 1.99 2.38 2bunA4 GLU 74 HG2 0.14 -0.02 -0.18 -0.04 2.34 2.24 2bunA4 GLU 74 HG3 0.14 -0.03 0.03 -0.04 2.34 2.44 2bunA4 VAL 75 H 0.03 0.55 -0.31 -0.55 8.24 7.96 2bunA4 VAL 75 HA -0.04 0.04 0.46 -0.75 4.13 3.83 2bunA4 VAL 75 HB -0.01 0.18 0.16 -0.04 2.12 2.41 2bunA4 VAL 75 HG13 -0.05 -0.03 -0.16 -0.04 0.97 0.69 2bunA4 VAL 75 HG23 -0.06 0.02 -0.04 -0.04 0.95 0.83 2bunA4 MET 76 H -0.01 0.70 0.04 -0.55 8.47 8.64 2bunA4 MET 76 HA -0.09 -0.03 0.34 -0.75 4.52 3.97 2bunA4 MET 76 HB2 -0.03 0.05 0.19 -0.04 2.15 2.32 2bunA4 MET 76 HB3 -0.06 -0.03 -0.02 -0.04 2.03 1.88 2bunA4 MET 76 HG2 -0.03 0.30 0.04 -0.04 2.63 2.90 2bunA4 MET 76 HG3 -0.02 -0.07 -0.13 -0.04 2.56 2.30 2bunA4 MET 76 HE3 -0.18 0.00 -0.12 -0.04 2.10 1.76 2bunA4 SER 77 H -0.03 0.92 -0.08 -0.55 8.46 8.73 2bunA4 SER 77 HA -0.07 0.00 0.30 -0.75 4.49 3.97 2bunA4 SER 77 HB2 -0.14 0.07 0.09 -0.04 3.95 3.94 2bunA4 SER 77 HB3 -0.13 -0.03 0.01 -0.04 3.93 3.75 2bunA4 HIS 78 H 0.03 0.42 -0.33 -0.55 8.41 7.98 2bunA4 HIS 78 HA -0.05 0.05 0.44 -0.75 4.63 4.32 2bunA4 HIS 78 HB2 -0.10 0.12 0.15 -0.04 3.26 3.39 2bunA4 HIS 78 HB3 -0.09 -0.07 -0.02 -0.04 3.20 2.97 2bunA4 HIS 78 HD2 -0.06 -0.02 -0.01 -0.04 6.97 6.84 2bunA4 HIS 78 HE1 -0.04 -0.05 -0.02 -0.04 7.75 7.60 2bunA4 ILE 79 H 0.01 0.62 -0.16 -0.55 8.25 8.18 2bunA4 ILE 79 HA 0.03 -0.04 0.35 -0.75 4.18 3.78 2bunA4 ILE 79 HB -0.09 0.19 0.06 -0.04 1.89 2.01 2bunA4 ILE 79 HG12 -0.01 -0.09 -0.07 -0.04 1.49 1.29 2bunA4 ILE 79 HG13 -0.06 0.05 -0.07 -0.04 1.21 1.10 2bunA4 ILE 79 HG23 -0.35 -0.03 -0.19 -0.04 0.93 0.32 2bunA4 ILE 79 HD13 -0.06 -0.03 -0.17 -0.04 0.88 0.58 2bunA4 GLN 80 H -0.06 0.96 0.04 -0.55 8.47 8.87 2bunA4 GLN 80 HA -0.08 0.10 0.66 -0.75 4.36 4.29 2bunA4 GLN 80 HB2 -0.06 0.08 0.01 -0.04 2.15 2.14 2bunA4 GLN 80 HB3 -0.06 -0.05 0.15 -0.04 2.02 2.02 2bunA4 GLN 80 HG2 -0.12 0.03 0.05 -0.04 2.40 2.32 2bunA4 GLN 80 HG3 -0.09 -0.11 -0.01 -0.04 2.39 2.15 2bunA4 GLN 80 HE21 -0.11 0.21 0.20 -0.04 6.97 7.23 2bunA4 GLN 80 HE22 -0.08 -0.08 0.08 -0.04 7.69 7.58 2bunA4 ARG 81 H -0.01 0.24 -0.87 -0.55 8.46 7.27 2bunA4 ARG 81 HA -0.01 0.11 0.69 -0.75 4.34 4.37 2bunA4 ARG 81 HB2 -0.02 0.19 0.16 -0.04 1.90 2.19 2bunA4 ARG 81 HB3 -0.02 -0.10 0.20 -0.04 1.80 1.84 2bunA4 ARG 81 HG2 -0.07 0.28 -0.01 -0.04 1.67 1.84 2bunA4 ARG 81 HG3 -0.08 -0.12 0.02 -0.04 1.67 1.45 2bunA4 ARG 81 HD2 -0.03 -0.06 0.06 -0.04 3.22 3.15 2bunA4 ARG 81 HD3 -0.03 0.10 0.08 -0.04 3.22 3.33 2bunA4 ASP 82 H 0.04 0.04 -0.65 -0.55 8.40 7.28 2bunA4 ASP 82 HA 0.25 -0.05 0.31 -0.75 4.63 4.38 2bunA4 ASP 82 HB2 0.28 -0.04 -0.11 -0.04 2.71 2.80 2bunA4 ASP 82 HB3 0.05 0.12 0.04 -0.04 2.70 2.88 2bunA4 ARG 83 H 0.02 -0.01 0.02 -0.55 8.46 7.93 2bunA4 ARG 83 HA 0.04 0.21 0.88 -0.75 4.34 4.72 2bunA4 ARG 83 HB2 -0.05 -0.17 0.14 -0.04 1.90 1.77 2bunA4 ARG 83 HB3 -0.00 -0.04 0.06 -0.04 1.80 1.78 2bunA4 ARG 83 HG2 0.01 0.05 -0.03 -0.04 1.67 1.66 2bunA4 ARG 83 HG3 0.01 0.15 -0.59 -0.04 1.67 1.20 2bunA4 ARG 83 HD2 -0.01 -0.07 -0.06 -0.04 3.22 3.04 2bunA4 ARG 83 HD3 -0.00 -0.09 -0.02 -0.04 3.22 3.07 2bunA4 ARG 84 H -0.15 0.16 0.10 -0.55 8.46 8.02 2bunA4 ARG 84 HA 0.06 0.16 0.50 -0.75 4.34 4.30 2bunA4 ARG 84 HB2 -0.06 0.03 0.14 -0.04 1.90 1.97 2bunA4 ARG 84 HB3 0.09 -0.04 0.15 -0.04 1.80 1.96 2bunA4 ARG 84 HG2 0.02 -0.01 0.01 -0.04 1.67 1.65 2bunA4 ARG 84 HG3 0.02 0.01 -0.03 -0.04 1.67 1.63 2bunA4 ARG 84 HD2 -0.05 -0.04 0.03 -0.04 3.22 3.13 2bunA4 ARG 84 HD3 -0.07 0.03 0.02 -0.04 3.22 3.16 2bunA4 HIS 85 H 0.19 0.61 -0.39 -0.55 8.41 8.27 2bunA4 HIS 85 HA 0.29 -0.13 0.36 -0.75 4.63 4.41 2bunA4 HIS 85 HB2 0.14 -0.20 0.03 -0.04 3.26 3.19 2bunA4 HIS 85 HB3 0.10 0.10 0.09 -0.04 3.20 3.46 2bunA4 HIS 85 HD2 0.01 0.03 -0.20 -0.04 6.97 6.77 2bunA4 HIS 85 HE1 -0.24 -0.02 -0.09 -0.04 7.75 7.35 2bunA4 SER 86 H 0.27 -0.02 -0.04 -0.55 8.46 8.13 2bunA4 SER 86 HA 0.09 0.25 0.48 -0.75 4.49 4.56 2bunA4 SER 86 HB2 0.10 0.34 -0.18 -0.04 3.95 4.17 2bunA4 SER 86 HB3 0.10 -0.40 -0.00 -0.04 3.93 3.58 2bunA4 ASN 87 H 0.01 0.12 0.14 -0.55 8.53 8.26 2bunA4 ASN 87 HA -0.03 0.13 0.24 -0.75 4.76 4.34 2bunA4 ASN 87 HB2 -0.01 -0.10 0.06 -0.04 2.88 2.79 2bunA4 ASN 87 HB3 -0.02 0.08 -0.02 -0.04 2.79 2.79 2bunA4 ASN 87 HD21 0.01 -0.01 0.01 -0.04 7.03 7.01 2bunA4 ASN 87 HD22 0.01 0.05 0.04 -0.04 7.74 7.80 2bunA4 VAL 88 H -0.13 -0.16 -0.71 -0.55 8.24 6.68 2bunA4 VAL 88 HA -0.13 0.14 0.36 -0.75 4.13 3.75 2bunA4 VAL 88 HB -1.01 -0.08 -0.07 -0.04 2.12 0.92 2bunA4 VAL 88 HG13 -0.42 0.08 -0.10 -0.04 0.97 0.49 2bunA4 VAL 88 HG23 -0.73 -0.03 -0.17 -0.04 0.95 -0.02 2bunA4 GLU 89 H -0.01 0.30 0.03 -0.55 8.60 8.38 2bunA4 GLU 89 HA -0.03 0.15 0.67 -0.75 4.29 4.32 2bunA4 GLU 89 HB2 0.04 -0.00 0.17 -0.04 2.09 2.25 2bunA4 GLU 89 HB3 0.02 0.03 0.02 -0.04 1.99 2.02 2bunA4 GLU 89 HG2 -0.00 0.06 -0.05 -0.04 2.34 2.31 2bunA4 GLU 89 HG3 -0.02 -0.09 -0.25 -0.04 2.34 1.95 2bunA4 ILE 90 H -0.07 0.47 -0.01 -0.55 8.25 8.09 2bunA4 ILE 90 HA 0.13 0.06 0.58 -0.75 4.18 4.19 2bunA4 ILE 90 HB -0.01 -0.18 0.11 -0.04 1.89 1.77 2bunA4 ILE 90 HG12 -0.11 0.14 0.13 -0.04 1.49 1.61 2bunA4 ILE 90 HG13 -0.09 0.00 0.00 -0.04 1.21 1.08 2bunA4 ILE 90 HG23 0.03 0.02 -0.17 -0.04 0.93 0.77 2bunA4 ILE 90 HD13 -0.32 -0.01 -0.13 -0.04 0.88 0.38 2bunA4 LEU 91 H 0.01 0.12 -0.02 -0.55 8.37 7.92 2bunA4 LEU 91 HA 0.01 0.01 0.33 -0.75 4.35 3.95 2bunA4 LEU 91 HB2 0.05 0.29 0.08 -0.04 1.64 2.02 2bunA4 LEU 91 HB3 0.03 -0.02 0.07 -0.04 1.64 1.68 2bunA4 LEU 91 HG 0.02 -0.15 -0.36 -0.04 1.64 1.11 2bunA4 LEU 91 HD13 0.03 0.01 -0.04 -0.04 0.93 0.89 2bunA4 LEU 91 HD23 0.01 -0.00 0.02 -0.04 0.89 0.88 2bunA4 ALA 92 H 0.06 0.47 -1.06 -0.55 8.40 7.32 2bunA4 ALA 92 HA 0.04 0.16 1.02 -0.75 4.34 4.81 2bunA4 ALA 92 HB3 0.06 0.05 0.06 -0.04 1.41 1.53 2bunA4 GLU 93 H 0.03 0.29 0.06 -0.55 8.60 8.44 2bunA4 GLU 93 HA 0.06 0.24 1.00 -0.75 4.29 4.83 2bunA4 GLU 93 HB2 0.02 0.01 0.10 -0.04 2.09 2.18 2bunA4 GLU 93 HB3 0.02 -0.01 -0.02 -0.04 1.99 1.94 2bunA4 GLU 93 HG2 0.03 0.02 -0.10 -0.04 2.34 2.24 2bunA4 GLU 93 HG3 0.02 -0.09 -0.45 -0.04 2.34 1.78 2bunA4 GLU 94 H 0.07 0.78 0.27 -0.55 8.60 9.18 2bunA4 GLU 94 HA 0.03 0.19 1.04 -0.75 4.29 4.80 2bunA4 GLU 94 HB2 0.04 0.09 -0.00 -0.04 2.09 2.18 2bunA4 GLU 94 HB3 0.04 0.02 -0.04 -0.04 1.99 1.96 2bunA4 GLU 94 HG2 0.08 0.08 0.03 -0.04 2.34 2.48 2bunA4 GLU 94 HG3 0.09 -0.12 0.01 -0.04 2.34 2.28 2bunA4 SER 95 H 0.03 0.19 0.19 -0.55 8.46 8.31 2bunA4 SER 95 HA 0.02 0.06 0.93 -0.75 4.49 4.75 2bunA4 SER 95 HB2 0.02 0.08 0.12 -0.04 3.95 4.13 2bunA4 SER 95 HB3 0.01 -0.01 0.16 -0.04 3.93 4.05 2bunA4 ILE 96 H 0.04 0.44 0.07 -0.55 8.25 8.25 2bunA4 ILE 96 HA 0.05 0.27 0.88 -0.75 4.18 4.63 2bunA4 ILE 96 HB 0.09 -0.23 0.07 -0.04 1.89 1.78 2bunA4 ILE 96 HG12 0.08 -0.06 -0.42 -0.04 1.49 1.05 2bunA4 ILE 96 HG13 0.07 -0.05 -0.49 -0.04 1.21 0.69 2bunA4 ILE 96 HG23 0.09 0.05 -0.28 -0.04 0.93 0.75 2bunA4 ILE 96 HD13 0.12 0.01 -0.15 -0.04 0.88 0.82 2bunA4 ALA 97 H 0.06 0.30 0.10 -0.55 8.40 8.31 2bunA4 ALA 97 HA 0.05 0.09 0.79 -0.75 4.34 4.51 2bunA4 ALA 97 HB3 0.04 0.05 -0.05 -0.04 1.41 1.41 2bunA4 LYS 98 H 0.08 -0.11 -0.14 -0.55 8.42 7.69 2bunA4 LYS 98 HA 0.12 0.01 0.13 -0.75 4.32 3.82 2bunA4 LYS 98 HB2 0.08 -0.06 -0.32 -0.04 1.87 1.53 2bunA4 LYS 98 HB3 0.08 0.32 0.11 -0.04 1.79 2.25 2bunA4 LYS 98 HG2 0.13 -0.13 0.10 -0.04 1.46 1.52 2bunA4 LYS 98 HG3 0.10 -0.00 -0.08 -0.04 1.46 1.43 2bunA4 LYS 98 HD2 0.07 0.08 0.02 -0.04 1.69 1.82 2bunA4 LYS 98 HD3 0.09 0.07 0.05 -0.04 1.68 1.86 2bunA4 LYS 98 HE2 0.07 -0.02 -0.15 -0.04 2.99 2.85 2bunA4 LYS 98 HE3 0.07 -0.09 -0.14 -0.04 2.99 2.79 2bunA4 ARG 99 H 0.11 0.07 0.08 -0.55 8.46 8.17 2bunA4 ARG 99 HA 0.09 0.03 0.33 -0.75 4.34 4.04 2bunA4 ARG 99 HB2 0.06 0.28 0.13 -0.04 1.90 2.34 2bunA4 ARG 99 HB3 0.05 -0.02 0.12 -0.04 1.80 1.92 2bunA4 ARG 99 HG2 0.04 -0.01 -0.06 -0.04 1.67 1.60 2bunA4 ARG 99 HG3 0.05 -0.01 -0.03 -0.04 1.67 1.64 2bunA4 ARG 99 HD2 0.06 -0.18 -0.21 -0.04 3.22 2.86 2bunA4 ARG 99 HD3 0.05 0.15 -0.28 -0.04 3.22 3.10 2bunA4 ARG 100 H 0.17 0.12 0.07 -0.55 8.46 8.27 2bunA4 ARG 100 HA 0.12 0.19 0.54 -0.75 4.34 4.43 2bunA4 ARG 100 HB2 0.49 -0.15 0.03 -0.04 1.90 2.23 2bunA4 ARG 100 HB3 0.44 0.03 -0.05 -0.04 1.80 2.18 2bunA4 ARG 100 HG2 0.17 0.13 -0.10 -0.04 1.67 1.83 2bunA4 ARG 100 HG3 0.20 -0.09 -0.60 -0.04 1.67 1.14 2bunA4 ARG 100 HD2 0.40 -0.05 -0.14 -0.04 3.22 3.39 2bunA4 ARG 100 HD3 0.28 0.02 -0.10 -0.04 3.22 3.38 2bunA4 PHE 101 H 0.43 0.07 0.16 -0.55 8.34 8.45 2bunA4 PHE 101 HA 0.13 0.25 0.94 -0.75 4.62 5.19 2bunA4 PHE 101 HB2 0.08 -0.08 -0.01 -0.04 3.15 3.11 2bunA4 PHE 101 HB3 0.11 0.14 0.18 -0.04 3.06 3.45 2bunA4 PHE 101 HD2 0.30 -0.02 -0.08 -0.04 7.28 7.44 2bunA4 PHE 101 HE2 0.16 -0.01 -0.07 -0.04 7.38 7.42 2bunA4 PHE 101 HZ 0.35 -0.01 -0.07 -0.04 7.32 7.55 2bunA4 ALA 102 H 0.19 0.16 0.20 -0.55 8.40 8.41 2bunA4 ALA 102 HA 0.10 0.23 0.95 -0.75 4.34 4.87 2bunA4 ALA 102 HB3 0.06 0.02 0.04 -0.04 1.41 1.49 2bunA4 GLY 103 H 0.19 0.04 0.22 -0.55 8.43 8.34 2bunA4 GLY 103 HA2 -0.05 0.09 0.36 -0.51 4.01 3.90 2bunA4 GLY 103 HA3 0.04 0.27 0.62 -0.51 4.01 4.44 2bunA4 TRP 104 H 0.13 0.26 0.18 -0.55 7.97 8.00 2bunA4 TRP 104 HA -0.23 0.17 0.97 -0.75 4.62 4.78 2bunA4 TRP 104 HB2 -0.19 0.01 -0.20 -0.04 3.23 2.81 2bunA4 TRP 104 HB3 -0.14 0.03 0.05 -0.04 3.23 3.13 2bunA4 TRP 104 HD1 -0.29 0.03 -0.07 -0.04 7.22 6.85 2bunA4 TRP 104 HE1 -0.15 -0.01 -0.13 -0.04 10.20 9.87 2bunA4 TRP 104 HE3 -0.11 -0.01 -0.22 -0.04 7.59 7.21 2bunA4 TRP 104 HZ2 -0.03 -0.03 -0.11 -0.04 7.44 7.23 2bunA4 TRP 104 HZ3 -0.05 0.05 -0.07 -0.04 7.13 7.02 2bunA4 TRP 104 HH2 -0.01 -0.03 -0.04 -0.04 7.19 7.06 2bunA4 HIS 105 H -0.83 0.19 -0.33 -0.55 8.41 6.89 2bunA4 HIS 105 HA -0.42 0.21 0.83 -0.75 4.63 4.49 2bunA4 HIS 105 HB2 -0.44 -0.04 0.21 -0.04 3.26 2.95 2bunA4 HIS 105 HB3 -0.29 -0.02 0.04 -0.04 3.20 2.89 2bunA4 HIS 105 HD2 -0.04 -0.01 -0.01 -0.04 6.97 6.88 2bunA4 HIS 105 HE1 0.22 -0.15 0.08 -0.04 7.75 7.85 2bunA4 MET 106 H -0.33 0.30 0.13 -0.55 8.47 8.04 2bunA4 MET 106 HA -0.50 0.15 0.77 -0.75 4.52 4.20 2bunA4 MET 106 HB2 -0.89 0.07 -0.17 -0.04 2.15 1.12 2bunA4 MET 106 HB3 -0.16 0.04 -0.08 -0.04 2.03 1.79 2bunA4 MET 106 HG2 0.03 -0.09 -0.20 -0.04 2.63 2.34 2bunA4 MET 106 HG3 0.02 -0.04 0.08 -0.04 2.56 2.57 2bunA4 MET 106 HE3 0.28 -0.00 0.02 -0.04 2.10 2.36 2bunA4 GLN 107 H -0.14 0.62 0.27 -0.55 8.47 8.68 2bunA4 GLN 107 HA -0.02 0.08 0.59 -0.75 4.36 4.25 2bunA4 GLN 107 HB2 0.08 -0.05 0.23 -0.04 2.15 2.37 2bunA4 GLN 107 HB3 0.06 0.01 0.11 -0.04 2.02 2.16 2bunA4 GLN 107 HG2 -0.03 0.26 0.28 -0.04 2.40 2.87 2bunA4 GLN 107 HG3 0.29 -0.08 0.15 -0.04 2.39 2.70 2bunA4 GLN 107 HE21 0.16 -0.01 0.04 -0.04 6.97 7.13 2bunA4 GLN 107 HE22 0.13 0.01 0.03 -0.04 7.69 7.82 2bunA4 LEU 108 H 0.02 0.12 -0.12 -0.55 8.37 7.85 2bunA4 LEU 108 HA -0.01 0.06 0.80 -0.75 4.35 4.44 2bunA4 LEU 108 HB2 0.03 0.02 0.13 -0.04 1.64 1.77 2bunA4 LEU 108 HB3 -0.04 0.04 -0.02 -0.04 1.64 1.58 2bunA4 LEU 108 HG -0.07 -0.03 0.01 -0.04 1.64 1.50 2bunA4 LEU 108 HD13 -0.44 0.01 -0.04 -0.04 0.93 0.42 2bunA4 LEU 108 HD23 -0.11 0.02 -0.08 -0.04 0.89 0.68 2bunA4 SER 109 H 0.01 0.05 0.08 -0.55 8.46 8.05 2bunA4 SER 109 HA 0.06 0.24 0.94 -0.75 4.49 4.98 2bunA4 SER 109 HB2 0.01 0.11 -0.12 -0.04 3.95 3.91 2bunA4 SER 109 HB3 0.01 -0.09 0.10 -0.04 3.93 3.91 2bunA4 CYS 110 H 0.01 -0.21 0.25 -0.55 8.50 8.01 2bunA4 CYS 110 HA 0.01 0.21 0.75 -0.75 4.58 4.81 2bunA4 CYS 110 HB2 0.01 0.07 0.07 -0.04 2.97 3.08 2bunA4 CYS 110 HB3 0.02 0.08 -0.10 -0.04 2.97 2.94 2bunA4 SER 111 H 0.00 -0.24 0.24 -0.55 8.46 7.92 2bunA4 SER 111 HA -0.00 0.06 0.43 -0.75 4.49 4.22 2bunA4 SER 111 HB2 -0.01 -0.22 0.23 -0.04 3.95 3.91 2bunA4 SER 111 HB3 -0.01 0.04 0.05 -0.04 3.93 3.97 2bunA4 GLU 112 H -0.00 0.07 0.21 -0.55 8.60 8.33 2bunA4 GLU 112 HA 0.00 0.29 0.63 -0.75 4.29 4.46 2bunA4 GLU 112 HB2 0.00 -0.22 0.19 -0.04 2.09 2.02 2bunA4 GLU 112 HB3 0.00 0.11 0.13 -0.04 1.99 2.19 2bunA4 GLU 112 HG2 0.01 0.12 0.02 -0.04 2.34 2.45 2bunA4 GLU 112 HG3 0.00 -0.08 0.07 -0.04 2.34 2.29 2bunA4 ALA 113 H -0.00 -0.03 -0.05 -0.55 8.40 7.76 2bunA4 ALA 113 HA -0.00 -0.03 0.26 -0.75 4.34 3.81 2bunA4 ALA 113 HB3 -0.00 0.10 0.01 -0.04 1.41 1.48 2bunA4 ASP 114 H -0.00 -0.27 -0.36 -0.55 8.40 7.22 2bunA4 ASP 114 HA -0.00 0.33 0.92 -0.75 4.63 5.13 2bunA4 ASP 114 HB2 0.00 0.18 -0.14 -0.04 2.71 2.71 2bunA4 ASP 114 HB3 0.00 -0.14 -0.03 -0.04 2.70 2.50 2bunA4 MET 115 H -0.00 -0.07 0.10 -0.55 8.47 7.96 2bunA4 MET 115 HA -0.00 0.22 0.57 -0.75 4.52 4.55 2bunA4 MET 115 HB2 -0.00 0.09 0.15 -0.04 2.15 2.35 2bunA4 MET 115 HB3 -0.00 -0.15 0.14 -0.04 2.03 1.98 2bunA4 MET 115 HG2 -0.00 0.05 0.01 -0.04 2.63 2.65 2bunA4 MET 115 HG3 -0.00 -0.17 -0.15 -0.04 2.56 2.20 2bunA4 MET 115 HE3 -0.00 0.01 0.01 -0.04 2.10 2.08 2bunA4 ARG 116 H -0.00 -0.04 -0.10 -0.55 8.46 7.76 2bunA4 ARG 116 HA -0.01 0.02 0.26 -0.75 4.34 3.86 2bunA4 ARG 116 HB2 -0.00 0.25 -0.18 -0.04 1.90 1.93 2bunA4 ARG 116 HB3 -0.00 0.01 -0.07 -0.04 1.80 1.70 2bunA4 ARG 116 HG2 -0.00 -0.03 -0.26 -0.04 1.67 1.34 2bunA4 ARG 116 HG3 -0.00 -0.18 -0.87 -0.04 1.67 0.57 2bunA4 ARG 116 HD2 -0.00 0.07 -0.14 -0.04 3.22 3.11 2bunA4 ARG 116 HD3 -0.00 -0.04 -0.10 -0.04 3.22 3.05 2bunA4 SER 117 H -0.00 1.01 0.05 -0.55 8.46 8.97 2bunA4 SER 117 HA -0.00 -0.02 0.36 -0.75 4.49 4.08 2bunA4 SER 117 HB2 -0.00 0.16 0.18 -0.04 3.95 4.24 2bunA4 SER 117 HB3 -0.00 -0.07 0.04 -0.04 3.93 3.86 2bunA4 LEU 118 H -0.01 0.01 -0.48 -0.55 8.37 7.34 2bunA4 LEU 118 HA -0.01 0.11 0.22 -0.75 4.35 3.92 2bunA4 LEU 118 HB2 -0.02 0.07 -0.01 -0.04 1.64 1.64 2bunA4 LEU 118 HB3 -0.01 0.03 0.04 -0.04 1.64 1.66 2bunA4 LEU 118 HG -0.01 -0.17 -0.18 -0.04 1.64 1.24 2bunA4 LEU 118 HD13 -0.02 0.00 -0.10 -0.04 0.93 0.77 2bunA4 LEU 118 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84 2bunA4 GLY 119 H -0.01 0.36 -0.23 -0.55 8.43 8.00 2bunA4 GLY 119 HA2 -0.02 -0.05 0.27 -0.51 4.01 3.70 2bunA4 GLY 119 HA3 -0.02 0.25 0.87 -0.51 4.01 4.60 2bunA4 LEU 120 H -0.01 0.24 0.07 -0.55 8.37 8.13 2bunA4 LEU 120 HA -0.01 0.19 0.67 -0.75 4.35 4.45 2bunA4 LEU 120 HB2 -0.01 -0.04 -0.02 -0.04 1.64 1.54 2bunA4 LEU 120 HB3 -0.00 -0.11 -0.17 -0.04 1.64 1.31 2bunA4 LEU 120 HG -0.00 0.02 -0.23 -0.04 1.64 1.39 2bunA4 LEU 120 HD13 -0.00 0.01 0.00 -0.04 0.93 0.90 2bunA4 LEU 120 HD23 -0.00 -0.01 -0.08 -0.04 0.89 0.75 2bunA4 ALA 121 H -0.00 0.14 0.09 -0.55 8.40 8.08 2bunA4 ALA 121 HA -0.00 0.19 0.37 -0.75 4.34 4.14 2bunA4 ALA 121 HB3 -0.00 -0.02 0.15 -0.04 1.41 1.49 2bunA4 GLU 122 H -0.00 0.28 -1.11 -0.55 8.60 7.22 2bunA4 GLU 122 HA -0.00 0.10 0.88 -0.75 4.29 4.52 2bunA4 GLU 122 HB2 -0.00 0.02 -0.19 -0.04 2.09 1.87 2bunA4 GLU 122 HB3 -0.00 0.02 -0.12 -0.04 1.99 1.85 2bunA4 GLU 122 HG2 0.00 0.08 -0.26 -0.04 2.34 2.12 2bunA4 GLU 122 HG3 0.00 -0.03 -0.02 -0.04 2.34 2.25 2bunA4 SER 123 H 0.00 0.12 0.05 -0.55 8.46 8.09 2bunA4 SER 123 HA 0.00 0.18 0.59 -0.75 4.49 4.50 2bunA4 SER 123 HB2 0.00 -0.01 -0.04 -0.04 3.95 3.86 2bunA4 SER 123 HB3 0.00 0.02 -0.02 -0.04 3.93 3.90 2bunA4 ARG 124 H 0.00 0.29 0.12 -0.55 8.46 8.33 2bunA4 ARG 124 HA 0.00 0.06 0.58 -0.75 4.34 4.23 2bunA4 ARG 124 HB2 0.01 0.02 0.04 -0.04 1.90 1.93 2bunA4 ARG 124 HB3 0.00 0.08 -0.09 -0.04 1.80 1.75 2bunA4 ARG 124 HG2 0.00 -0.03 0.09 -0.04 1.67 1.70 2bunA4 ARG 124 HG3 0.00 -0.01 -0.00 -0.04 1.67 1.62 2bunA4 ARG 124 HD2 0.00 0.06 -0.11 -0.04 3.22 3.13 2bunA4 ARG 124 HD3 0.00 -0.11 0.11 -0.04 3.22 3.18 2bunA4 GLN 125 H 0.00 0.19 0.01 -0.55 8.47 8.13 2bunA4 GLN 125 HA 0.00 0.29 0.80 -0.75 4.36 4.70 2bunA4 GLN 125 HB2 0.00 -0.01 -0.15 -0.04 2.15 1.95 2bunA4 GLN 125 HB3 0.00 0.02 0.04 -0.04 2.02 2.05 2bunA4 GLN 125 HG2 0.00 0.00 -0.00 -0.04 2.40 2.36 2bunA4 GLN 125 HG3 0.00 0.01 0.04 -0.04 2.39 2.40 2bunA4 GLN 125 HE21 0.00 -0.01 0.02 -0.04 6.97 6.94 2bunA4 GLN 125 HE22 0.00 0.01 0.02 -0.04 7.69 7.68