============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 10 0.900 -3.160 9.171 -17.587 -99.200 -91.000 TYR 13 0.840 4.491 3.224 -23.931 -99.200 -91.000 HIS 18 0.900 0.517 -0.908 -11.506 -99.200 -91.000 TRP 20 1.040 7.736 -5.972 -5.200 -99.200 -91.000 TRP6 20 1.020 9.032 -4.011 -5.096 -99.200 -91.000 TRP 32 1.040 10.323 -1.609 -9.513 -99.200 -91.000 TRP6 32 1.020 9.565 0.615 -9.651 -99.200 -91.000 TYR 36 0.840 -0.132 -0.456 -24.407 -99.200 -91.000 PHE 46 1.000 -2.348 -5.424 -13.076 -99.200 -91.000 TYR 47 0.840 -3.874 -3.324 -21.900 -99.200 -91.000 TYR 53 0.840 -7.587 -6.796 -22.119 -99.200 -91.000 PHE 61 1.000 2.121 -10.362 -18.044 -99.200 -91.000 TYR 67 0.840 -5.339 -5.480 -7.656 -99.200 -91.000 TYR 80 0.840 15.548 8.786 -5.793 -99.200 -91.000 HIS 85 0.900 13.864 11.233 -12.645 -99.200 -91.000 PHE 97 1.000 -2.034 -0.833 -7.146 -99.200 -91.000 HIS 102 0.900 7.891 8.232 -23.991 -99.200 -91.000 TRP 110 1.040 0.679 6.952 -16.006 -99.200 -91.000 TRP6 110 1.020 -1.018 5.416 -15.449 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1droA5 GLY 1 HA2 -0.01 -0.00 0.18 -0.51 4.01 3.67 1droA5 GLY 1 HA3 -0.01 -0.06 0.19 -0.51 4.01 3.61 1droA5 SER 2 H -0.01 0.11 0.09 -0.55 8.46 8.10 1droA5 SER 2 HA -0.01 0.15 0.76 -0.75 4.49 4.64 1droA5 SER 2 HB2 -0.01 0.05 -0.04 -0.04 3.95 3.90 1droA5 SER 2 HB3 -0.01 0.01 0.08 -0.04 3.93 3.96 1droA5 GLY 3 H -0.01 0.11 0.01 -0.55 8.43 7.99 1droA5 GLY 3 HA2 -0.01 0.04 0.22 -0.51 4.01 3.75 1droA5 GLY 3 HA3 -0.01 0.08 0.74 -0.51 4.01 4.31 1droA5 THR 4 H -0.01 0.13 0.04 -0.55 8.28 7.89 1droA5 THR 4 HA -0.02 0.24 0.81 -0.75 4.39 4.68 1droA5 THR 4 HB -0.01 -0.04 0.15 -0.04 4.32 4.37 1droA5 THR 4 HG23 -0.01 0.02 -0.08 -0.04 1.22 1.11 1droA5 GLY 5 H -0.01 0.14 0.02 -0.55 8.43 8.03 1droA5 GLY 5 HA2 -0.02 0.21 0.53 -0.51 4.01 4.22 1droA5 GLY 5 HA3 -0.01 0.04 0.29 -0.51 4.01 3.82 1droA5 ALA 6 H -0.01 0.38 -0.27 -0.55 8.40 7.95 1droA5 ALA 6 HA -0.00 0.03 0.63 -0.75 4.34 4.24 1droA5 ALA 6 HB3 -0.00 0.01 0.02 -0.04 1.41 1.39 1droA5 GLY 7 H 0.00 0.16 0.18 -0.55 8.43 8.22 1droA5 GLY 7 HA2 0.01 0.01 0.36 -0.51 4.01 3.88 1droA5 GLY 7 HA3 0.00 0.07 0.44 -0.51 4.01 4.02 1droA5 GLU 8 H 0.01 0.19 0.02 -0.55 8.60 8.28 1droA5 GLU 8 HA -0.00 0.11 0.62 -0.75 4.29 4.26 1droA5 GLU 8 HB2 -0.02 -0.04 -0.21 -0.04 2.09 1.78 1droA5 GLU 8 HB3 -0.04 -0.03 -0.12 -0.04 1.99 1.76 1droA5 GLU 8 HG2 -0.02 0.31 -0.35 -0.04 2.34 2.24 1droA5 GLU 8 HG3 -0.02 -0.10 -0.72 -0.04 2.34 1.46 1droA5 GLY 9 H -0.01 0.06 -0.04 -0.55 8.43 7.89 1droA5 GLY 9 HA2 0.07 0.29 0.54 -0.51 4.01 4.40 1droA5 GLY 9 HA3 0.06 -0.09 0.27 -0.51 4.01 3.74 1droA5 HIS 10 H 0.05 0.41 0.18 -0.55 8.41 8.51 1droA5 HIS 10 HA -0.43 0.12 0.39 -0.75 4.63 3.96 1droA5 HIS 10 HB2 -1.51 0.01 -0.32 -0.04 3.26 1.41 1droA5 HIS 10 HB3 -3.97 -0.09 -0.07 -0.04 3.20 -0.97 1droA5 HIS 10 HD2 -1.13 -0.08 -0.06 -0.04 6.97 5.64 1droA5 HIS 10 HE1 -0.24 -0.02 -0.06 -0.04 7.75 7.39 1droA5 GLU 11 H -0.54 0.15 0.01 -0.55 8.60 7.68 1droA5 GLU 11 HA 0.37 0.02 0.63 -0.75 4.29 4.56 1droA5 GLU 11 HB2 0.18 0.13 0.14 -0.04 2.09 2.49 1droA5 GLU 11 HB3 0.09 0.04 -0.06 -0.04 1.99 2.02 1droA5 GLU 11 HG2 -0.09 0.01 -0.20 -0.04 2.34 2.02 1droA5 GLU 11 HG3 -0.17 -0.06 0.06 -0.04 2.34 2.12 1droA5 GLY 12 H 0.48 0.19 0.12 -0.55 8.43 8.67 1droA5 GLY 12 HA2 0.24 0.20 0.77 -0.51 4.01 4.70 1droA5 GLY 12 HA3 0.23 -0.08 0.31 -0.51 4.01 3.96 1droA5 TYR 13 H -0.23 0.16 0.20 -0.55 8.29 7.87 1droA5 TYR 13 HA -0.33 0.35 1.20 -0.75 4.56 5.02 1droA5 TYR 13 HB2 -0.47 0.09 0.07 -0.04 3.06 2.70 1droA5 TYR 13 HB3 -1.25 0.02 -0.03 -0.04 2.98 1.67 1droA5 TYR 13 HD2 -0.26 0.03 -0.07 -0.04 7.15 6.81 1droA5 TYR 13 HE2 -0.14 0.02 0.03 -0.04 6.85 6.72 1droA5 VAL 14 H -0.12 0.43 0.35 -0.55 8.24 8.35 1droA5 VAL 14 HA -0.10 0.19 0.63 -0.75 4.13 4.10 1droA5 VAL 14 HB -0.14 0.14 -0.51 -0.04 2.12 1.57 1droA5 VAL 14 HG13 -0.20 -0.03 -0.35 -0.04 0.97 0.35 1droA5 VAL 14 HG23 -0.28 -0.02 -0.31 -0.04 0.95 0.30 1droA5 THR 15 H -0.04 0.55 0.10 -0.55 8.28 8.34 1droA5 THR 15 HA 0.01 0.16 0.89 -0.75 4.39 4.70 1droA5 THR 15 HB 0.08 -0.03 0.25 -0.04 4.32 4.57 1droA5 THR 15 HG23 0.04 -0.00 -0.08 -0.04 1.22 1.13 1droA5 ARG 16 H -0.07 0.33 0.02 -0.55 8.46 8.18 1droA5 ARG 16 HA -0.06 0.19 0.50 -0.75 4.34 4.22 1droA5 ARG 16 HB2 -0.15 0.19 0.12 -0.04 1.90 2.02 1droA5 ARG 16 HB3 -0.27 -0.08 0.00 -0.04 1.80 1.40 1droA5 ARG 16 HG2 -0.26 0.11 -0.18 -0.04 1.67 1.30 1droA5 ARG 16 HG3 -0.23 -0.20 -0.04 -0.04 1.67 1.16 1droA5 ARG 16 HD2 -0.99 -0.01 -0.07 -0.04 3.22 2.11 1droA5 ARG 16 HD3 -0.36 0.01 -0.08 -0.04 3.22 2.74 1droA5 LYS 17 H -0.19 0.40 0.10 -0.55 8.42 8.17 1droA5 LYS 17 HA -0.55 0.11 0.52 -0.75 4.32 3.64 1droA5 LYS 17 HB2 -2.27 0.01 -0.18 -0.04 1.87 -0.60 1droA5 LYS 17 HB3 -1.43 -0.08 0.20 -0.04 1.79 0.44 1droA5 LYS 17 HG2 -1.33 -0.02 0.06 -0.04 1.46 0.13 1droA5 LYS 17 HG3 -2.76 -0.02 -0.01 -0.04 1.46 -1.37 1droA5 LYS 17 HD2 -2.69 0.06 0.02 -0.04 1.69 -0.96 1droA5 LYS 17 HD3 -1.04 -0.12 -0.05 -0.04 1.68 0.43 1droA5 LYS 17 HE2 -0.46 -0.11 0.05 -0.04 2.99 2.43 1droA5 LYS 17 HE3 -0.47 0.12 -0.26 -0.04 2.99 2.33 1droA5 HIS 18 H -0.12 0.19 0.02 -0.55 8.41 7.95 1droA5 HIS 18 HA -0.06 0.33 0.82 -0.75 4.63 4.97 1droA5 HIS 18 HB2 -0.10 0.01 0.09 -0.04 3.26 3.22 1droA5 HIS 18 HB3 0.55 0.03 0.16 -0.04 3.20 3.90 1droA5 HIS 18 HD2 0.41 -0.01 -0.05 -0.04 6.97 7.28 1droA5 HIS 18 HE1 -0.19 0.11 -0.19 -0.04 7.75 7.44 1droA5 GLU 19 H -0.33 0.30 -0.63 -0.55 8.60 7.39 1droA5 GLU 19 HA -0.04 -0.01 0.41 -0.75 4.29 3.89 1droA5 GLU 19 HB2 0.01 0.25 -0.19 -0.04 2.09 2.12 1droA5 GLU 19 HB3 -0.08 -0.03 -0.21 -0.04 1.99 1.63 1droA5 GLU 19 HG2 0.07 -0.08 -0.19 -0.04 2.34 2.10 1droA5 GLU 19 HG3 0.09 -0.04 0.01 -0.04 2.34 2.36 1droA5 TRP 20 H 0.09 0.11 0.03 -0.55 7.97 7.66 1droA5 TRP 20 HA -0.05 0.08 0.24 -0.75 4.62 4.13 1droA5 TRP 20 HB2 -0.15 -0.08 -0.47 -0.04 3.23 2.49 1droA5 TRP 20 HB3 -0.09 0.03 0.13 -0.04 3.23 3.25 1droA5 TRP 20 HD1 -0.04 -0.07 -0.03 -0.04 7.22 7.04 1droA5 TRP 20 HE1 0.02 0.05 -0.11 -0.04 10.20 10.12 1droA5 TRP 20 HE3 -0.13 -0.03 -0.04 -0.04 7.59 7.35 1droA5 TRP 20 HZ2 0.21 -0.01 -0.01 -0.04 7.44 7.59 1droA5 TRP 20 HZ3 0.06 -0.03 -0.04 -0.04 7.13 7.08 1droA5 TRP 20 HH2 0.45 -0.01 -0.01 -0.04 7.19 7.57 1droA5 ASP 21 H 0.12 0.11 -0.03 -0.55 8.40 8.05 1droA5 ASP 21 HA 0.02 0.01 0.27 -0.75 4.63 4.18 1droA5 ASP 21 HB2 0.03 -0.07 -0.45 -0.04 2.71 2.18 1droA5 ASP 21 HB3 0.01 0.03 0.06 -0.04 2.70 2.76 1droA5 SER 22 H 0.03 0.05 0.11 -0.55 8.46 8.11 1droA5 SER 22 HA 0.03 0.23 0.97 -0.75 4.49 4.97 1droA5 SER 22 HB2 0.05 -0.11 -0.08 -0.04 3.95 3.78 1droA5 SER 22 HB3 0.04 0.05 0.02 -0.04 3.93 4.00 1droA5 THR 23 H 0.01 -0.15 0.13 -0.55 8.28 7.72 1droA5 THR 23 HA -0.00 -0.01 0.37 -0.75 4.39 4.00 1droA5 THR 23 HB 0.00 0.17 0.19 -0.04 4.32 4.64 1droA5 THR 23 HG23 -0.01 -0.02 0.06 -0.04 1.22 1.21 1droA5 THR 24 H -0.00 0.06 0.11 -0.55 8.28 7.90 1droA5 THR 24 HA 0.00 0.02 0.34 -0.75 4.39 4.00 1droA5 THR 24 HB 0.01 0.13 0.02 -0.04 4.32 4.43 1droA5 THR 24 HG23 0.00 -0.01 0.00 -0.04 1.22 1.18 1droA5 LYS 25 H 0.00 0.17 0.04 -0.55 8.42 8.08 1droA5 LYS 25 HA 0.01 0.20 0.86 -0.75 4.32 4.64 1droA5 LYS 25 HB2 0.00 -0.02 0.04 -0.04 1.87 1.85 1droA5 LYS 25 HB3 0.00 0.02 0.23 -0.04 1.79 2.00 1droA5 LYS 25 HG2 0.01 -0.00 -0.00 -0.04 1.46 1.42 1droA5 LYS 25 HG3 0.01 0.04 0.01 -0.04 1.46 1.48 1droA5 LYS 25 HD2 0.00 -0.01 0.01 -0.04 1.69 1.66 1droA5 LYS 25 HD3 0.00 0.01 -0.01 -0.04 1.68 1.65 1droA5 LYS 25 HE2 -0.00 -0.02 -0.05 -0.04 2.99 2.88 1droA5 LYS 25 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 1droA5 LYS 26 H 0.01 0.37 -0.30 -0.55 8.42 7.95 1droA5 LYS 26 HA 0.01 0.15 0.52 -0.75 4.32 4.25 1droA5 LYS 26 HB2 0.01 0.03 -0.14 -0.04 1.87 1.72 1droA5 LYS 26 HB3 0.01 0.04 -0.03 -0.04 1.79 1.78 1droA5 LYS 26 HG2 0.01 -0.00 0.04 -0.04 1.46 1.47 1droA5 LYS 26 HG3 0.01 -0.01 0.14 -0.04 1.46 1.55 1droA5 LYS 26 HD2 0.00 -0.03 0.04 -0.04 1.69 1.67 1droA5 LYS 26 HD3 0.01 -0.01 0.04 -0.04 1.68 1.68 1droA5 LYS 26 HE2 0.01 0.09 0.09 -0.04 2.99 3.13 1droA5 LYS 26 HE3 0.01 -0.01 0.03 -0.04 2.99 2.98 1droA5 ALA 27 H 0.02 0.15 -0.11 -0.55 8.40 7.91 1droA5 ALA 27 HA 0.01 0.13 0.77 -0.75 4.34 4.49 1droA5 ALA 27 HB3 0.03 0.04 -0.10 -0.04 1.41 1.33 1droA5 SER 28 H 0.01 0.17 0.03 -0.55 8.46 8.13 1droA5 SER 28 HA 0.03 0.12 0.77 -0.75 4.49 4.65 1droA5 SER 28 HB2 0.02 0.00 0.02 -0.04 3.95 3.95 1droA5 SER 28 HB3 0.02 0.01 0.09 -0.04 3.93 4.01 1droA5 ASN 29 H 0.05 0.23 0.07 -0.55 8.53 8.34 1droA5 ASN 29 HA 0.07 -0.00 0.57 -0.75 4.76 4.65 1droA5 ASN 29 HB2 0.07 -0.01 -0.64 -0.04 2.88 2.26 1droA5 ASN 29 HB3 0.13 0.02 -0.14 -0.04 2.79 2.76 1droA5 ASN 29 HD21 0.09 -0.17 -0.03 -0.04 7.03 6.87 1droA5 ASN 29 HD22 0.02 0.02 -0.05 -0.04 7.74 7.70 1droA5 ARG 30 H 0.09 0.13 0.08 -0.55 8.46 8.20 1droA5 ARG 30 HA 0.10 0.11 0.52 -0.75 4.34 4.31 1droA5 ARG 30 HB2 0.09 -0.02 0.14 -0.04 1.90 2.07 1droA5 ARG 30 HB3 0.08 0.03 0.05 -0.04 1.80 1.92 1droA5 ARG 30 HG2 0.06 0.00 -0.02 -0.04 1.67 1.66 1droA5 ARG 30 HG3 0.06 -0.02 0.06 -0.04 1.67 1.73 1droA5 ARG 30 HD2 0.05 0.02 0.02 -0.04 3.22 3.27 1droA5 ARG 30 HD3 0.04 0.01 0.00 -0.04 3.22 3.23 1droA5 SER 31 H 0.14 0.10 0.03 -0.55 8.46 8.19 1droA5 SER 31 HA 0.44 0.15 0.55 -0.75 4.49 4.87 1droA5 SER 31 HB2 0.19 -0.01 -0.37 -0.04 3.95 3.72 1droA5 SER 31 HB3 0.22 0.03 0.11 -0.04 3.93 4.24 1droA5 TRP 32 H 0.56 0.08 0.12 -0.55 7.97 8.19 1droA5 TRP 32 HA -0.25 0.06 0.57 -0.75 4.62 4.25 1droA5 TRP 32 HB2 -0.07 -0.06 0.04 -0.04 3.23 3.10 1droA5 TRP 32 HB3 -0.14 0.19 -0.06 -0.04 3.23 3.18 1droA5 TRP 32 HD1 -0.02 -0.11 0.07 -0.04 7.22 7.12 1droA5 TRP 32 HE1 0.21 0.01 -0.01 -0.04 10.20 10.37 1droA5 TRP 32 HE3 -0.12 0.26 -0.23 -0.04 7.59 7.47 1droA5 TRP 32 HZ2 0.05 -0.03 -0.07 -0.04 7.44 7.36 1droA5 TRP 32 HZ3 -0.08 -0.03 -0.16 -0.04 7.13 6.83 1droA5 TRP 32 HH2 -0.01 -0.05 -0.08 -0.04 7.19 7.01 1droA5 ASP 33 H -0.02 0.47 0.28 -0.55 8.40 8.58 1droA5 ASP 33 HA 0.02 0.14 0.97 -0.75 4.63 5.01 1droA5 ASP 33 HB2 -0.01 0.07 -0.10 -0.04 2.71 2.63 1droA5 ASP 33 HB3 -0.07 -0.05 -0.02 -0.04 2.70 2.52 1droA5 LYS 34 H -0.04 0.16 0.20 -0.55 8.42 8.18 1droA5 LYS 34 HA -0.08 0.21 1.15 -0.75 4.32 4.85 1droA5 LYS 34 HB2 -0.04 0.06 0.07 -0.04 1.87 1.92 1droA5 LYS 34 HB3 -0.02 -0.04 0.07 -0.04 1.79 1.77 1droA5 LYS 34 HG2 -0.03 -0.00 0.10 -0.04 1.46 1.48 1droA5 LYS 34 HG3 -0.07 -0.04 0.22 -0.04 1.46 1.53 1droA5 LYS 34 HD2 -0.07 0.01 -0.04 -0.04 1.69 1.55 1droA5 LYS 34 HD3 -0.03 0.01 -0.02 -0.04 1.68 1.60 1droA5 LYS 34 HE2 -0.04 -0.02 0.04 -0.04 2.99 2.94 1droA5 LYS 34 HE3 -0.04 0.00 0.01 -0.04 2.99 2.92 1droA5 VAL 35 H -0.14 0.35 0.40 -0.55 8.24 8.30 1droA5 VAL 35 HA -0.21 0.18 0.76 -0.75 4.13 4.10 1droA5 VAL 35 HB -0.25 -0.08 -0.08 -0.04 2.12 1.68 1droA5 VAL 35 HG13 -0.46 0.00 -0.23 -0.04 0.97 0.24 1droA5 VAL 35 HG23 -0.20 0.01 -0.24 -0.04 0.95 0.47 1droA5 TYR 36 H -0.21 0.18 0.16 -0.55 8.29 7.87 1droA5 TYR 36 HA -0.20 0.23 1.15 -0.75 4.56 4.99 1droA5 TYR 36 HB2 -0.40 0.11 0.15 -0.04 3.06 2.88 1droA5 TYR 36 HB3 -1.58 -0.01 0.20 -0.04 2.98 1.55 1droA5 TYR 36 HD2 -0.10 0.10 -0.03 -0.04 7.15 7.07 1droA5 TYR 36 HE2 0.02 -0.00 -0.02 -0.04 6.85 6.80 1droA5 MET 37 H -0.09 0.47 0.28 -0.55 8.47 8.58 1droA5 MET 37 HA 0.01 0.18 0.75 -0.75 4.52 4.70 1droA5 MET 37 HB2 0.09 -0.04 -0.05 -0.04 2.15 2.11 1droA5 MET 37 HB3 0.05 0.02 0.02 -0.04 2.03 2.08 1droA5 MET 37 HG2 -0.28 -0.01 -0.12 -0.04 2.63 2.18 1droA5 MET 37 HG3 -0.14 0.06 -0.03 -0.04 2.56 2.41 1droA5 MET 37 HE3 -0.19 -0.04 -0.24 -0.04 2.10 1.59 1droA5 ALA 38 H 0.13 0.49 0.22 -0.55 8.40 8.70 1droA5 ALA 38 HA 0.24 0.09 0.75 -0.75 4.34 4.67 1droA5 ALA 38 HB3 0.24 0.02 0.04 -0.04 1.41 1.67 1droA5 ALA 39 H 0.34 0.34 0.17 -0.55 8.40 8.70 1droA5 ALA 39 HA 0.00 0.16 0.65 -0.75 4.34 4.40 1droA5 ALA 39 HB3 -0.05 -0.06 0.04 -0.04 1.41 1.30 1droA5 LYS 40 H -0.11 0.35 0.20 -0.55 8.42 8.30 1droA5 LYS 40 HA 0.21 0.09 0.44 -0.75 4.32 4.31 1droA5 LYS 40 HB2 0.06 0.03 -0.03 -0.04 1.87 1.89 1droA5 LYS 40 HB3 0.18 -0.00 0.14 -0.04 1.79 2.07 1droA5 LYS 40 HG2 0.04 0.03 -0.13 -0.04 1.46 1.36 1droA5 LYS 40 HG3 0.10 0.20 -0.71 -0.04 1.46 1.00 1droA5 LYS 40 HD2 -0.03 0.12 -0.03 -0.04 1.69 1.71 1droA5 LYS 40 HD3 -0.01 -0.11 -0.08 -0.04 1.68 1.45 1droA5 LYS 40 HE2 -0.01 0.04 -0.21 -0.04 2.99 2.77 1droA5 LYS 40 HE3 0.01 0.04 -0.19 -0.04 2.99 2.81 1droA5 ALA 41 H -0.12 0.12 0.15 -0.55 8.40 8.01 1droA5 ALA 41 HA -0.23 0.03 0.49 -0.75 4.34 3.87 1droA5 ALA 41 HB3 0.02 0.07 0.04 -0.04 1.41 1.50 1droA5 GLY 42 H 0.00 0.12 -0.23 -0.55 8.43 7.77 1droA5 GLY 42 HA2 0.01 0.04 -0.21 -0.51 4.01 3.34 1droA5 GLY 42 HA3 0.01 0.09 0.14 -0.51 4.01 3.73 1droA5 ARG 43 H -0.04 -0.10 -0.56 -0.55 8.46 7.21 1droA5 ARG 43 HA 0.03 0.03 -0.10 -0.75 4.34 3.55 1droA5 ARG 43 HB2 -0.02 -0.06 -0.09 -0.04 1.90 1.70 1droA5 ARG 43 HB3 -0.01 0.16 0.27 -0.04 1.80 2.18 1droA5 ARG 43 HG2 0.01 0.46 -0.55 -0.04 1.67 1.55 1droA5 ARG 43 HG3 -0.00 -0.07 -0.24 -0.04 1.67 1.32 1droA5 ARG 43 HD2 0.01 0.12 0.17 -0.04 3.22 3.48 1droA5 ARG 43 HD3 0.01 -0.02 0.10 -0.04 3.22 3.27 1droA5 ILE 44 H -0.06 0.49 0.35 -0.55 8.25 8.48 1droA5 ILE 44 HA -0.25 0.03 0.69 -0.75 4.18 3.89 1droA5 ILE 44 HB -0.46 -0.12 -0.02 -0.04 1.89 1.26 1droA5 ILE 44 HG12 -0.31 0.07 -0.06 -0.04 1.49 1.15 1droA5 ILE 44 HG13 -0.33 -0.05 0.06 -0.04 1.21 0.85 1droA5 ILE 44 HG23 -1.37 0.02 -0.22 -0.04 0.93 -0.69 1droA5 ILE 44 HD13 -0.81 0.14 -0.07 -0.04 0.88 0.11 1droA5 SER 45 H -0.37 0.05 -0.03 -0.55 8.46 7.56 1droA5 SER 45 HA -0.18 0.25 0.56 -0.75 4.49 4.36 1droA5 SER 45 HB2 -0.01 0.07 0.13 -0.04 3.95 4.10 1droA5 SER 45 HB3 0.05 0.13 0.19 -0.04 3.93 4.26 1droA5 PHE 46 H 0.05 0.60 0.21 -0.55 8.34 8.64 1droA5 PHE 46 HA 0.11 -0.02 0.86 -0.75 4.62 4.82 1droA5 PHE 46 HB2 0.14 0.17 0.15 -0.04 3.15 3.57 1droA5 PHE 46 HB3 0.19 -0.09 -0.05 -0.04 3.06 3.07 1droA5 PHE 46 HD2 -0.03 -0.00 -0.22 -0.04 7.28 6.99 1droA5 PHE 46 HE2 -0.14 -0.06 -0.13 -0.04 7.38 7.01 1droA5 PHE 46 HZ 0.15 0.03 -0.04 -0.04 7.32 7.41 1droA5 TYR 47 H 0.16 0.33 0.10 -0.55 8.29 8.33 1droA5 TYR 47 HA 0.20 -0.12 0.43 -0.75 4.56 4.31 1droA5 TYR 47 HB2 -0.25 -0.27 0.04 -0.04 3.06 2.54 1droA5 TYR 47 HB3 -0.36 0.21 0.03 -0.04 2.98 2.82 1droA5 TYR 47 HD2 -0.17 -0.19 -0.18 -0.04 7.15 6.57 1droA5 TYR 47 HE2 -0.30 -0.03 -0.21 -0.04 6.85 6.27 1droA5 LYS 48 H 0.10 0.15 0.10 -0.55 8.42 8.22 1droA5 LYS 48 HA -0.32 -0.12 0.57 -0.75 4.32 3.70 1droA5 LYS 48 HB2 -1.67 0.07 0.16 -0.04 1.87 0.38 1droA5 LYS 48 HB3 -0.31 -0.08 0.16 -0.04 1.79 1.52 1droA5 LYS 48 HG2 -0.22 0.02 -0.07 -0.04 1.46 1.15 1droA5 LYS 48 HG3 -0.41 0.09 0.19 -0.04 1.46 1.29 1droA5 LYS 48 HD2 -0.66 0.04 0.07 -0.04 1.69 1.10 1droA5 LYS 48 HD3 -0.31 -0.06 0.05 -0.04 1.68 1.31 1droA5 LYS 48 HE2 -0.08 -0.01 0.00 -0.04 2.99 2.86 1droA5 LYS 48 HE3 -0.14 0.03 0.04 -0.04 2.99 2.88 1droA5 ASP 49 H 0.06 -0.08 -0.24 -0.55 8.40 7.60 1droA5 ASP 49 HA 0.08 0.10 0.25 -0.75 4.63 4.31 1droA5 ASP 49 HB2 0.01 0.02 0.01 -0.04 2.71 2.72 1droA5 ASP 49 HB3 0.04 0.25 0.29 -0.04 2.70 3.23 1droA5 GLN 50 H 0.04 0.24 0.05 -0.55 8.47 8.25 1droA5 GLN 50 HA 0.01 -0.04 0.23 -0.75 4.36 3.82 1droA5 GLN 50 HB2 -0.01 0.06 0.18 -0.04 2.15 2.34 1droA5 GLN 50 HB3 0.00 0.09 0.01 -0.04 2.02 2.08 1droA5 GLN 50 HG2 -0.26 0.08 0.02 -0.04 2.40 2.20 1droA5 GLN 50 HG3 -0.12 -0.07 0.11 -0.04 2.39 2.27 1droA5 GLN 50 HE21 -0.12 0.03 -0.01 -0.04 6.97 6.83 1droA5 GLN 50 HE22 -0.09 0.00 -0.00 -0.04 7.69 7.56 1droA5 LYS 51 H 0.18 -0.10 0.01 -0.55 8.42 7.95 1droA5 LYS 51 HA 0.08 0.29 0.90 -0.75 4.32 4.84 1droA5 LYS 51 HB2 0.11 0.01 0.06 -0.04 1.87 2.01 1droA5 LYS 51 HB3 0.09 0.14 0.07 -0.04 1.79 2.05 1droA5 LYS 51 HG2 0.13 0.13 0.12 -0.04 1.46 1.81 1droA5 LYS 51 HG3 0.19 -0.19 0.14 -0.04 1.46 1.56 1droA5 LYS 51 HD2 0.39 -0.08 0.20 -0.04 1.69 2.16 1droA5 LYS 51 HD3 0.22 -0.18 -0.02 -0.04 1.68 1.66 1droA5 LYS 51 HE2 0.22 -0.02 0.07 -0.04 2.99 3.21 1droA5 LYS 51 HE3 0.13 0.08 -0.00 -0.04 2.99 3.16 1droA5 GLY 52 H 0.17 0.05 0.07 -0.55 8.43 8.17 1droA5 GLY 52 HA2 0.07 0.09 0.46 -0.51 4.01 4.12 1droA5 GLY 52 HA3 0.12 -0.01 -0.03 -0.51 4.01 3.57 1droA5 TYR 53 H 0.29 -0.30 -0.13 -0.55 8.29 7.60 1droA5 TYR 53 HA -0.00 0.40 0.38 -0.75 4.56 4.58 1droA5 TYR 53 HB2 0.04 -0.42 0.06 -0.04 3.06 2.70 1droA5 TYR 53 HB3 -0.04 0.05 -0.21 -0.04 2.98 2.74 1droA5 TYR 53 HD2 -0.03 -0.05 -0.01 -0.04 7.15 7.01 1droA5 TYR 53 HE2 -0.09 0.09 -0.06 -0.04 6.85 6.75 1droA5 LYS 54 H 0.15 -0.22 -0.94 -0.55 8.42 6.85 1droA5 LYS 54 HA 0.05 -0.03 0.33 -0.75 4.32 3.93 1droA5 LYS 54 HB2 0.06 0.03 0.31 -0.04 1.87 2.23 1droA5 LYS 54 HB3 0.05 -0.01 0.04 -0.04 1.79 1.82 1droA5 LYS 54 HG2 0.02 -0.03 0.03 -0.04 1.46 1.44 1droA5 LYS 54 HG3 0.03 0.00 0.11 -0.04 1.46 1.56 1droA5 LYS 54 HD2 0.02 -0.04 -0.00 -0.04 1.69 1.63 1droA5 LYS 54 HD3 0.02 -0.05 0.04 -0.04 1.68 1.65 1droA5 LYS 54 HE2 0.04 0.15 0.18 -0.04 2.99 3.32 1droA5 LYS 54 HE3 0.04 0.01 0.08 -0.04 2.99 3.07 1droA5 SER 55 H 0.05 0.26 -0.59 -0.55 8.46 7.63 1droA5 SER 55 HA 0.01 0.08 0.68 -0.75 4.49 4.50 1droA5 SER 55 HB2 0.02 -0.06 0.03 -0.04 3.95 3.90 1droA5 SER 55 HB3 0.02 -0.01 0.19 -0.04 3.93 4.10 1droA5 ASN 56 H -0.00 0.28 0.23 -0.55 8.53 8.49 1droA5 ASN 56 HA -0.05 0.21 0.86 -0.75 4.76 5.02 1droA5 ASN 56 HB2 -0.02 -0.03 0.13 -0.04 2.88 2.92 1droA5 ASN 56 HB3 -0.04 -0.20 0.05 -0.04 2.79 2.56 1droA5 ASN 56 HD21 -0.01 0.01 -0.01 -0.04 7.03 6.98 1droA5 ASN 56 HD22 -0.01 -0.05 0.00 -0.04 7.74 7.63 1droA5 PRO 57 HA -0.43 0.16 0.54 -0.51 4.44 4.20 1droA5 PRO 57 HB2 -0.16 0.02 -0.03 -0.04 2.28 2.08 1droA5 PRO 57 HB3 -0.17 0.07 0.09 -0.04 2.02 1.97 1droA5 PRO 57 HG2 -0.08 -0.10 0.10 -0.04 2.03 1.91 1droA5 PRO 57 HG3 -0.08 0.06 0.07 -0.04 2.03 2.05 1droA5 PRO 57 HD2 -0.06 0.01 0.27 -0.04 3.68 3.86 1droA5 PRO 57 HD3 -0.08 0.27 0.22 -0.04 3.65 4.02 1droA5 GLU 58 H -0.08 0.10 -0.06 -0.55 8.60 8.01 1droA5 GLU 58 HA -0.05 0.17 0.66 -0.75 4.29 4.31 1droA5 GLU 58 HB2 -0.01 -0.00 0.05 -0.04 2.09 2.08 1droA5 GLU 58 HB3 -0.03 0.02 0.06 -0.04 1.99 1.99 1droA5 GLU 58 HG2 -0.03 -0.07 0.02 -0.04 2.34 2.21 1droA5 GLU 58 HG3 -0.01 -0.00 -0.13 -0.04 2.34 2.16 1droA5 LEU 59 H -0.06 0.08 -0.48 -0.55 8.37 7.37 1droA5 LEU 59 HA 0.03 0.15 0.85 -0.75 4.35 4.63 1droA5 LEU 59 HB2 0.02 0.02 -0.03 -0.04 1.64 1.61 1droA5 LEU 59 HB3 0.02 -0.01 0.06 -0.04 1.64 1.67 1droA5 LEU 59 HG -0.01 -0.11 -0.13 -0.04 1.64 1.34 1droA5 LEU 59 HD13 0.00 0.01 -0.01 -0.04 0.93 0.89 1droA5 LEU 59 HD23 0.01 0.05 -0.19 -0.04 0.89 0.71 1droA5 THR 60 H 0.08 0.20 0.09 -0.55 8.28 8.11 1droA5 THR 60 HA 0.20 -0.26 0.40 -0.75 4.39 3.98 1droA5 THR 60 HB 0.50 -0.28 0.28 -0.04 4.32 4.79 1droA5 THR 60 HG23 0.25 0.15 -0.32 -0.04 1.22 1.26 1droA5 PHE 61 H 0.34 -0.02 0.17 -0.55 8.34 8.29 1droA5 PHE 61 HA 0.07 0.03 0.52 -0.75 4.62 4.49 1droA5 PHE 61 HB2 0.07 -0.05 0.19 -0.04 3.15 3.33 1droA5 PHE 61 HB3 0.11 -0.16 0.12 -0.04 3.06 3.08 1droA5 PHE 61 HD2 0.02 -0.05 -0.11 -0.04 7.28 7.10 1droA5 PHE 61 HE2 -0.07 -0.02 -0.03 -0.04 7.38 7.22 1droA5 PHE 61 HZ -0.05 -0.03 -0.02 -0.04 7.32 7.18 1droA5 ARG 62 H -0.33 0.06 0.19 -0.55 8.46 7.83 1droA5 ARG 62 HA -0.19 -0.00 0.38 -0.75 4.34 3.77 1droA5 ARG 62 HB2 -0.42 -0.01 0.15 -0.04 1.90 1.58 1droA5 ARG 62 HB3 -0.24 0.04 0.04 -0.04 1.80 1.60 1droA5 ARG 62 HG2 -0.09 0.03 0.09 -0.04 1.67 1.66 1droA5 ARG 62 HG3 -0.10 -0.00 0.14 -0.04 1.67 1.67 1droA5 ARG 62 HD2 -0.07 -0.02 0.08 -0.04 3.22 3.17 1droA5 ARG 62 HD3 -0.09 0.02 0.05 -0.04 3.22 3.16 1droA5 GLY 63 H -0.12 0.02 0.23 -0.55 8.43 8.01 1droA5 GLY 63 HA2 -0.04 -0.01 0.31 -0.51 4.01 3.76 1droA5 GLY 63 HA3 -0.20 0.16 0.79 -0.51 4.01 4.26 1droA5 GLU 64 H 0.05 -0.18 0.15 -0.55 8.60 8.07 1droA5 GLU 64 HA 0.29 0.10 0.22 -0.75 4.29 4.15 1droA5 GLU 64 HB2 0.14 -0.02 -0.06 -0.04 2.09 2.11 1droA5 GLU 64 HB3 0.09 0.17 -0.30 -0.04 1.99 1.92 1droA5 GLU 64 HG2 0.06 -0.05 0.14 -0.04 2.34 2.45 1droA5 GLU 64 HG3 0.07 0.21 0.03 -0.04 2.34 2.60 1droA5 PRO 65 HA 0.08 0.12 0.25 -0.51 4.44 4.38 1droA5 PRO 65 HB2 0.19 0.02 -0.08 -0.04 2.28 2.38 1droA5 PRO 65 HB3 0.13 0.04 0.17 -0.04 2.02 2.32 1droA5 PRO 65 HG2 0.14 0.01 0.03 -0.04 2.03 2.17 1droA5 PRO 65 HG3 0.10 0.09 0.09 -0.04 2.03 2.27 1droA5 PRO 65 HD2 0.20 0.06 -0.31 -0.04 3.68 3.59 1droA5 PRO 65 HD3 0.11 -0.10 0.21 -0.04 3.65 3.82 1droA5 SER 66 H 0.08 0.19 0.18 -0.55 8.46 8.36 1droA5 SER 66 HA -0.28 0.02 0.56 -0.75 4.49 4.05 1droA5 SER 66 HB2 0.01 -0.10 0.05 -0.04 3.95 3.87 1droA5 SER 66 HB3 -0.03 0.10 0.23 -0.04 3.93 4.18 1droA5 TYR 67 H -0.09 0.07 0.31 -0.55 8.29 8.02 1droA5 TYR 67 HA 0.02 0.24 0.91 -0.75 4.56 4.99 1droA5 TYR 67 HB2 -0.05 -0.02 -0.19 -0.04 3.06 2.76 1droA5 TYR 67 HB3 0.04 -0.03 0.01 -0.04 2.98 2.96 1droA5 TYR 67 HD2 0.19 0.14 -0.30 -0.04 7.15 7.14 1droA5 TYR 67 HE2 0.36 0.02 -0.12 -0.04 6.85 7.07 1droA5 ASP 68 H 0.12 0.14 0.03 -0.55 8.40 8.14 1droA5 ASP 68 HA 0.05 0.38 0.72 -0.75 4.63 5.02 1droA5 ASP 68 HB2 0.04 0.07 0.09 -0.04 2.71 2.87 1droA5 ASP 68 HB3 0.04 -0.06 0.15 -0.04 2.70 2.79 1droA5 LEU 69 H 0.05 0.30 -0.43 -0.55 8.37 7.74 1droA5 LEU 69 HA 0.04 0.13 0.87 -0.75 4.35 4.63 1droA5 LEU 69 HB2 0.07 0.57 0.16 -0.04 1.64 2.40 1droA5 LEU 69 HB3 0.10 -0.18 0.04 -0.04 1.64 1.56 1droA5 LEU 69 HG 0.05 -0.11 -0.21 -0.04 1.64 1.32 1droA5 LEU 69 HD13 0.33 0.01 -0.08 -0.04 0.93 1.15 1droA5 LEU 69 HD23 0.02 -0.00 -0.01 -0.04 0.89 0.85 1droA5 GLN 70 H 0.02 0.31 0.06 -0.55 8.47 8.32 1droA5 GLN 70 HA 0.02 0.22 0.91 -0.75 4.36 4.76 1droA5 GLN 70 HB2 0.02 0.05 0.22 -0.04 2.15 2.40 1droA5 GLN 70 HB3 0.02 0.07 0.20 -0.04 2.02 2.27 1droA5 GLN 70 HG2 0.02 -0.03 -0.00 -0.04 2.40 2.35 1droA5 GLN 70 HG3 0.02 -0.00 0.06 -0.04 2.39 2.42 1droA5 GLN 70 HE21 0.01 0.01 0.03 -0.04 6.97 6.98 1droA5 GLN 70 HE22 0.01 -0.02 0.02 -0.04 7.69 7.67 1droA5 ASN 71 H 0.04 -0.17 -0.54 -0.55 8.53 7.32 1droA5 ASN 71 HA 0.02 0.24 0.73 -0.75 4.76 5.00 1droA5 ASN 71 HB2 0.03 -0.12 0.10 -0.04 2.88 2.85 1droA5 ASN 71 HB3 0.02 -0.03 -0.04 -0.04 2.79 2.69 1droA5 ASN 71 HD21 0.01 -0.06 0.08 -0.04 7.03 7.02 1droA5 ASN 71 HD22 0.01 0.03 0.01 -0.04 7.74 7.75 1droA5 ALA 72 H 0.06 -0.18 -0.10 -0.55 8.40 7.64 1droA5 ALA 72 HA 0.06 -0.02 0.28 -0.75 4.34 3.91 1droA5 ALA 72 HB3 0.15 0.01 0.00 -0.04 1.41 1.54 1droA5 ALA 73 H 0.07 0.52 0.19 -0.55 8.40 8.63 1droA5 ALA 73 HA 0.04 0.33 0.71 -0.75 4.34 4.67 1droA5 ALA 73 HB3 0.03 -0.01 0.00 -0.04 1.41 1.39 1droA5 ILE 74 H 0.04 0.20 0.19 -0.55 8.25 8.13 1droA5 ILE 74 HA 0.05 0.25 1.17 -0.75 4.18 4.90 1droA5 ILE 74 HB 0.04 0.00 0.05 -0.04 1.89 1.94 1droA5 ILE 74 HG12 0.06 -0.00 -0.03 -0.04 1.49 1.47 1droA5 ILE 74 HG13 0.05 0.17 -0.28 -0.04 1.21 1.11 1droA5 ILE 74 HG23 0.04 -0.04 -0.09 -0.04 0.93 0.80 1droA5 ILE 74 HD13 0.04 -0.02 -0.03 -0.04 0.88 0.84 1droA5 GLU 75 H 0.04 0.63 0.44 -0.55 8.60 9.17 1droA5 GLU 75 HA 0.04 0.04 0.40 -0.75 4.29 4.01 1droA5 GLU 75 HB2 0.03 0.03 -0.47 -0.04 2.09 1.64 1droA5 GLU 75 HB3 0.04 -0.09 -0.19 -0.04 1.99 1.71 1droA5 GLU 75 HG2 0.04 -0.04 -0.03 -0.04 2.34 2.26 1droA5 GLU 75 HG3 0.05 0.07 0.08 -0.04 2.34 2.50 1droA5 ILE 76 H 0.05 0.19 0.15 -0.55 8.25 8.09 1droA5 ILE 76 HA 0.05 0.11 0.93 -0.75 4.18 4.52 1droA5 ILE 76 HB 0.04 0.04 0.05 -0.04 1.89 1.98 1droA5 ILE 76 HG12 0.01 0.04 0.03 -0.04 1.49 1.53 1droA5 ILE 76 HG13 0.03 0.02 -0.17 -0.04 1.21 1.05 1droA5 ILE 76 HG23 -0.00 0.07 0.11 -0.04 0.93 1.07 1droA5 ILE 76 HD13 0.02 -0.01 -0.04 -0.04 0.88 0.81 1droA5 ALA 77 H 0.07 0.18 0.01 -0.55 8.40 8.12 1droA5 ALA 77 HA 0.19 -0.01 0.21 -0.75 4.34 3.97 1droA5 ALA 77 HB3 0.19 -0.02 -0.06 -0.04 1.41 1.48 1droA5 SER 78 H 0.19 0.01 0.07 -0.55 8.46 8.19 1droA5 SER 78 HA 0.14 0.26 0.95 -0.75 4.49 5.09 1droA5 SER 78 HB2 0.08 0.12 -0.04 -0.04 3.95 4.07 1droA5 SER 78 HB3 0.09 -0.05 0.08 -0.04 3.93 4.01 1droA5 ASP 79 H 0.12 0.07 0.06 -0.55 8.40 8.10 1droA5 ASP 79 HA -0.08 0.27 0.87 -0.75 4.63 4.95 1droA5 ASP 79 HB2 0.04 0.01 0.07 -0.04 2.71 2.79 1droA5 ASP 79 HB3 0.09 -0.01 0.19 -0.04 2.70 2.93 1droA5 TYR 80 H -0.17 0.36 -0.59 -0.55 8.29 7.34 1droA5 TYR 80 HA 0.03 0.12 0.43 -0.75 4.56 4.38 1droA5 TYR 80 HB2 0.01 -0.29 -0.42 -0.04 3.06 2.32 1droA5 TYR 80 HB3 0.05 0.04 -0.37 -0.04 2.98 2.66 1droA5 TYR 80 HD2 0.01 -0.11 -0.36 -0.04 7.15 6.64 1droA5 TYR 80 HE2 -0.00 0.06 -0.01 -0.04 6.85 6.86 1droA5 THR 81 H 0.04 0.25 0.06 -0.55 8.28 8.08 1droA5 THR 81 HA 0.06 0.18 0.79 -0.75 4.39 4.66 1droA5 THR 81 HB -0.03 0.05 0.01 -0.04 4.32 4.31 1droA5 THR 81 HG23 -0.07 0.01 0.06 -0.04 1.22 1.18 1droA5 LYS 82 H 0.26 0.28 -0.07 -0.55 8.42 8.34 1droA5 LYS 82 HA 0.15 0.03 0.28 -0.75 4.32 4.02 1droA5 LYS 82 HB2 -0.01 0.24 0.04 -0.04 1.87 2.09 1droA5 LYS 82 HB3 -0.02 0.02 0.22 -0.04 1.79 1.97 1droA5 LYS 82 HG2 0.06 -0.06 -0.06 -0.04 1.46 1.36 1droA5 LYS 82 HG3 0.01 0.05 -0.06 -0.04 1.46 1.42 1droA5 LYS 82 HD2 0.05 -0.03 0.05 -0.04 1.69 1.73 1droA5 LYS 82 HD3 0.06 0.01 0.01 -0.04 1.68 1.72 1droA5 LYS 82 HE2 -0.00 0.01 0.00 -0.04 2.99 2.96 1droA5 LYS 82 HE3 -0.03 0.02 0.02 -0.04 2.99 2.95 1droA5 LYS 83 H 0.20 -0.04 -0.62 -0.55 8.42 7.41 1droA5 LYS 83 HA -0.03 0.31 0.71 -0.75 4.32 4.56 1droA5 LYS 83 HB2 0.08 -0.18 -0.04 -0.04 1.87 1.69 1droA5 LYS 83 HB3 -0.09 0.03 0.07 -0.04 1.79 1.75 1droA5 LYS 83 HG2 -0.32 0.18 -0.21 -0.04 1.46 1.07 1droA5 LYS 83 HG3 -0.21 -0.02 -0.09 -0.04 1.46 1.10 1droA5 LYS 83 HD2 -1.73 -0.02 -0.03 -0.04 1.69 -0.13 1droA5 LYS 83 HD3 -1.16 0.07 -0.02 -0.04 1.68 0.53 1droA5 LYS 83 HE2 -0.17 -0.06 0.01 -0.04 2.99 2.72 1droA5 LYS 83 HE3 -0.98 0.02 -0.01 -0.04 2.99 1.98 1droA5 LYS 84 H -0.23 0.03 -0.20 -0.55 8.42 7.48 1droA5 LYS 84 HA -0.41 0.14 0.67 -0.75 4.32 3.96 1droA5 LYS 84 HB2 -2.07 0.09 0.08 -0.04 1.87 -0.07 1droA5 LYS 84 HB3 -1.99 -0.08 0.04 -0.04 1.79 -0.28 1droA5 LYS 84 HG2 -1.01 0.02 -0.29 -0.04 1.46 0.13 1droA5 LYS 84 HG3 -0.59 0.05 0.08 -0.04 1.46 0.95 1droA5 LYS 84 HD2 -0.46 -0.02 -0.01 -0.04 1.69 1.17 1droA5 LYS 84 HD3 -0.32 0.00 -0.05 -0.04 1.68 1.28 1droA5 LYS 84 HE2 -0.24 0.01 0.01 -0.04 2.99 2.73 1droA5 LYS 84 HE3 -0.16 0.03 0.02 -0.04 2.99 2.84 1droA5 HIS 85 H 0.01 0.01 -0.89 -0.55 8.41 6.99 1droA5 HIS 85 HA -0.08 0.22 0.79 -0.75 4.63 4.80 1droA5 HIS 85 HB2 -0.07 0.07 0.02 -0.04 3.26 3.24 1droA5 HIS 85 HB3 -0.06 0.00 0.13 -0.04 3.20 3.23 1droA5 HIS 85 HD2 -0.06 -0.01 -0.01 -0.04 6.97 6.85 1droA5 HIS 85 HE1 -0.08 -0.02 -0.08 -0.04 7.75 7.53 1droA5 VAL 86 H -0.04 0.12 -0.50 -0.55 8.24 7.28 1droA5 VAL 86 HA 0.06 0.40 1.00 -0.75 4.13 4.84 1droA5 VAL 86 HB 0.11 -0.02 -0.03 -0.04 2.12 2.14 1droA5 VAL 86 HG13 0.23 -0.05 -0.08 -0.04 0.97 1.03 1droA5 VAL 86 HG23 0.36 -0.09 -0.25 -0.04 0.95 0.93 1droA5 LEU 87 H 0.07 0.15 0.32 -0.55 8.37 8.37 1droA5 LEU 87 HA 0.04 0.11 0.82 -0.75 4.35 4.57 1droA5 LEU 87 HB2 0.04 0.03 0.02 -0.04 1.64 1.69 1droA5 LEU 87 HB3 0.04 0.08 0.07 -0.04 1.64 1.78 1droA5 LEU 87 HG -0.02 -0.02 0.12 -0.04 1.64 1.68 1droA5 LEU 87 HD13 0.12 -0.05 -0.01 -0.04 0.93 0.95 1droA5 LEU 87 HD23 0.04 -0.05 -0.37 -0.04 0.89 0.47 1droA5 ARG 88 H 0.04 0.60 0.38 -0.55 8.46 8.93 1droA5 ARG 88 HA -0.02 0.38 0.93 -0.75 4.34 4.88 1droA5 ARG 88 HB2 0.03 0.03 -0.29 -0.04 1.90 1.63 1droA5 ARG 88 HB3 -0.02 -0.02 -0.28 -0.04 1.80 1.43 1droA5 ARG 88 HG2 -0.08 -0.04 -0.24 -0.04 1.67 1.27 1droA5 ARG 88 HG3 0.05 -0.14 -0.81 -0.04 1.67 0.73 1droA5 ARG 88 HD2 0.19 -0.06 -0.25 -0.04 3.22 3.07 1droA5 ARG 88 HD3 0.11 0.01 -0.62 -0.04 3.22 2.67 1droA5 VAL 89 H 0.05 0.27 0.16 -0.55 8.24 8.17 1droA5 VAL 89 HA 0.07 0.21 1.04 -0.75 4.13 4.70 1droA5 VAL 89 HB 0.11 0.11 0.19 -0.04 2.12 2.49 1droA5 VAL 89 HG13 0.17 0.10 0.16 -0.04 0.97 1.36 1droA5 VAL 89 HG23 0.29 -0.03 -0.05 -0.04 0.95 1.12 1droA5 LYS 90 H 0.05 0.25 -0.21 -0.55 8.42 7.96 1droA5 LYS 90 HA -0.06 0.10 0.58 -0.75 4.32 4.18 1droA5 LYS 90 HB2 0.02 0.00 -0.10 -0.04 1.87 1.75 1droA5 LYS 90 HB3 0.01 0.10 -0.14 -0.04 1.79 1.72 1droA5 LYS 90 HG2 -0.01 0.14 -0.04 -0.04 1.46 1.51 1droA5 LYS 90 HG3 -0.01 -0.10 -0.16 -0.04 1.46 1.15 1droA5 LYS 90 HD2 0.03 -0.05 -0.11 -0.04 1.69 1.52 1droA5 LYS 90 HD3 0.02 0.01 -0.13 -0.04 1.68 1.54 1droA5 LYS 90 HE2 0.01 0.04 -0.05 -0.04 2.99 2.94 1droA5 LYS 90 HE3 0.02 -0.03 -0.05 -0.04 2.99 2.88 1droA5 LEU 91 H -0.06 0.45 0.16 -0.55 8.37 8.37 1droA5 LEU 91 HA 0.04 0.16 0.85 -0.75 4.35 4.65 1droA5 LEU 91 HB2 -0.11 0.32 -0.06 -0.04 1.64 1.76 1droA5 LEU 91 HB3 -0.03 -0.32 0.03 -0.04 1.64 1.28 1droA5 LEU 91 HG 0.05 0.10 -0.23 -0.04 1.64 1.52 1droA5 LEU 91 HD13 0.03 -0.01 -0.07 -0.04 0.93 0.83 1droA5 LEU 91 HD23 0.16 0.03 0.00 -0.04 0.89 1.04 1droA5 ALA 92 H 0.01 0.12 0.09 -0.55 8.40 8.07 1droA5 ALA 92 HA -0.00 0.21 0.63 -0.75 4.34 4.43 1droA5 ALA 92 HB3 -0.00 0.03 0.03 -0.04 1.41 1.43 1droA5 ASN 93 H -0.02 -0.02 -0.07 -0.55 8.53 7.87 1droA5 ASN 93 HA -0.02 0.15 0.39 -0.75 4.76 4.53 1droA5 ASN 93 HB2 -0.03 0.08 0.07 -0.04 2.88 2.95 1droA5 ASN 93 HB3 -0.05 -0.04 0.09 -0.04 2.79 2.75 1droA5 ASN 93 HD21 -0.02 0.09 -0.04 -0.04 7.03 7.02 1droA5 ASN 93 HD22 -0.01 -0.06 -0.05 -0.04 7.74 7.58 1droA5 GLY 94 H -0.03 -0.02 -0.43 -0.55 8.43 7.41 1droA5 GLY 94 HA2 -0.01 0.09 0.16 -0.51 4.01 3.74 1droA5 GLY 94 HA3 -0.01 0.15 0.66 -0.51 4.01 4.30 1droA5 ALA 95 H -0.03 0.07 -0.14 -0.55 8.40 7.75 1droA5 ALA 95 HA 0.03 0.13 0.09 -0.75 4.34 3.84 1droA5 ALA 95 HB3 -0.07 -0.01 -0.02 -0.04 1.41 1.27 1droA5 LEU 96 H -0.20 0.09 0.03 -0.55 8.37 7.74 1droA5 LEU 96 HA -0.47 0.27 0.65 -0.75 4.35 4.05 1droA5 LEU 96 HB2 -0.18 -0.12 -0.08 -0.04 1.64 1.22 1droA5 LEU 96 HB3 -0.11 0.05 -0.09 -0.04 1.64 1.45 1droA5 LEU 96 HG -0.01 -0.03 -0.14 -0.04 1.64 1.42 1droA5 LEU 96 HD13 0.10 -0.01 -0.18 -0.04 0.93 0.80 1droA5 LEU 96 HD23 -0.16 -0.03 -0.07 -0.04 0.89 0.58 1droA5 PHE 97 H -0.23 0.34 0.09 -0.55 8.34 7.98 1droA5 PHE 97 HA -0.43 0.18 0.63 -0.75 4.62 4.24 1droA5 PHE 97 HB2 -0.39 0.02 0.18 -0.04 3.15 2.92 1droA5 PHE 97 HB3 -1.54 -0.04 -0.00 -0.04 3.06 1.44 1droA5 PHE 97 HD2 -0.23 0.03 0.01 -0.04 7.28 7.05 1droA5 PHE 97 HE2 0.22 0.01 -0.14 -0.04 7.38 7.43 1droA5 PHE 97 HZ 0.31 -0.06 -0.15 -0.04 7.32 7.38 1droA5 LEU 98 H -0.39 0.34 -0.05 -0.55 8.37 7.72 1droA5 LEU 98 HA -0.14 0.34 0.75 -0.75 4.35 4.55 1droA5 LEU 98 HB2 -1.33 -0.06 0.00 -0.04 1.64 0.21 1droA5 LEU 98 HB3 -0.36 0.01 -0.01 -0.04 1.64 1.23 1droA5 LEU 98 HG -0.29 -0.03 -0.15 -0.04 1.64 1.13 1droA5 LEU 98 HD13 -1.09 0.08 -0.01 -0.04 0.93 -0.14 1droA5 LEU 98 HD23 0.08 -0.00 -0.11 -0.04 0.89 0.82 1droA5 LEU 99 H -0.01 0.35 0.35 -0.55 8.37 8.52 1droA5 LEU 99 HA -0.18 0.06 0.85 -0.75 4.35 4.33 1droA5 LEU 99 HB2 -0.26 -0.03 0.09 -0.04 1.64 1.40 1droA5 LEU 99 HB3 -0.75 -0.05 -0.06 -0.04 1.64 0.75 1droA5 LEU 99 HG -0.10 0.13 -0.12 -0.04 1.64 1.51 1droA5 LEU 99 HD13 -0.30 -0.01 -0.18 -0.04 0.93 0.40 1droA5 LEU 99 HD23 -0.14 -0.08 -0.84 -0.04 0.89 -0.21 1droA5 GLN 100 H 0.01 0.24 -0.15 -0.55 8.47 8.02 1droA5 GLN 100 HA 0.02 0.27 0.99 -0.75 4.36 4.90 1droA5 GLN 100 HB2 0.15 -0.03 0.06 -0.04 2.15 2.29 1droA5 GLN 100 HB3 0.07 -0.03 0.33 -0.04 2.02 2.35 1droA5 GLN 100 HG2 -0.02 -0.00 0.08 -0.04 2.40 2.41 1droA5 GLN 100 HG3 -0.00 0.11 0.03 -0.04 2.39 2.48 1droA5 GLN 100 HE21 -0.18 0.03 0.01 -0.04 6.97 6.79 1droA5 GLN 100 HE22 -0.10 -0.04 0.05 -0.04 7.69 7.55 1droA5 ALA 101 H -0.04 0.24 -0.10 -0.55 8.40 7.95 1droA5 ALA 101 HA -0.09 0.08 0.32 -0.75 4.34 3.90 1droA5 ALA 101 HB3 0.07 -0.02 -0.05 -0.04 1.41 1.37 1droA5 HIS 102 H 0.03 0.05 0.15 -0.55 8.41 8.10 1droA5 HIS 102 HA -0.05 0.18 0.51 -0.75 4.63 4.53 1droA5 HIS 102 HB2 -0.26 0.10 0.19 -0.04 3.26 3.26 1droA5 HIS 102 HB3 -0.10 -0.17 0.27 -0.04 3.20 3.16 1droA5 HIS 102 HD2 0.02 -0.05 0.05 -0.04 6.97 6.94 1droA5 HIS 102 HE1 0.05 0.02 -0.00 -0.04 7.75 7.77 1droA5 ASP 103 H 0.02 -0.01 0.14 -0.55 8.40 8.00 1droA5 ASP 103 HA -0.26 0.30 0.55 -0.75 4.63 4.47 1droA5 ASP 103 HB2 -0.03 0.09 0.17 -0.04 2.71 2.90 1droA5 ASP 103 HB3 -0.03 -0.38 0.15 -0.04 2.70 2.40 1droA5 ASP 104 H -0.07 0.26 0.20 -0.55 8.40 8.25 1droA5 ASP 104 HA 0.00 0.22 0.87 -0.75 4.63 4.97 1droA5 ASP 104 HB2 -0.02 0.06 0.15 -0.04 2.71 2.85 1droA5 ASP 104 HB3 -0.01 0.03 0.07 -0.04 2.70 2.75 1droA5 THR 105 H -0.02 0.01 -0.11 -0.55 8.28 7.61 1droA5 THR 105 HA -0.00 0.26 0.78 -0.75 4.39 4.67 1droA5 THR 105 HB 0.00 0.02 0.01 -0.04 4.32 4.31 1droA5 THR 105 HG23 -0.00 0.04 0.04 -0.04 1.22 1.25 1droA5 GLU 106 H 0.01 -0.04 -0.14 -0.55 8.60 7.89 1droA5 GLU 106 HA -0.07 0.18 0.61 -0.75 4.29 4.25 1droA5 GLU 106 HB2 0.01 0.12 0.04 -0.04 2.09 2.22 1droA5 GLU 106 HB3 0.05 -0.11 0.10 -0.04 1.99 1.99 1droA5 GLU 106 HG2 0.15 -0.14 0.01 -0.04 2.34 2.31 1droA5 GLU 106 HG3 0.32 0.07 -0.40 -0.04 2.34 2.29 1droA5 MET 107 H 0.04 0.06 -0.45 -0.55 8.47 7.57 1droA5 MET 107 HA 0.13 0.04 0.43 -0.75 4.52 4.36 1droA5 MET 107 HB2 0.03 0.13 0.24 -0.04 2.15 2.52 1droA5 MET 107 HB3 0.04 0.01 -0.00 -0.04 2.03 2.04 1droA5 MET 107 HG2 0.06 0.06 0.02 -0.04 2.63 2.73 1droA5 MET 107 HG3 0.04 -0.04 0.04 -0.04 2.56 2.55 1droA5 MET 107 HE3 0.01 -0.04 -0.04 -0.04 2.10 1.99 1droA5 SER 108 H 0.03 0.20 -0.30 -0.55 8.46 7.84 1droA5 SER 108 HA 0.04 0.09 0.40 -0.75 4.49 4.27 1droA5 SER 108 HB2 0.01 0.05 0.07 -0.04 3.95 4.04 1droA5 SER 108 HB3 0.01 0.02 -0.02 -0.04 3.93 3.90 1droA5 GLN 109 H -0.01 0.26 -0.31 -0.55 8.47 7.86 1droA5 GLN 109 HA -0.05 0.03 0.28 -0.75 4.36 3.87 1droA5 GLN 109 HB2 -0.13 0.01 0.23 -0.04 2.15 2.22 1droA5 GLN 109 HB3 -0.27 0.02 -0.05 -0.04 2.02 1.68 1droA5 GLN 109 HG2 -0.03 -0.00 0.04 -0.04 2.40 2.36 1droA5 GLN 109 HG3 -0.03 -0.03 0.08 -0.04 2.39 2.37 1droA5 GLN 109 HE21 -0.01 -0.01 0.04 -0.04 6.97 6.95 1droA5 GLN 109 HE22 -0.00 -0.06 -0.01 -0.04 7.69 7.57 1droA5 TRP 110 H -0.00 0.44 -0.48 -0.55 7.97 7.37 1droA5 TRP 110 HA -0.30 0.03 0.47 -0.75 4.62 4.07 1droA5 TRP 110 HB2 -0.11 0.27 0.15 -0.04 3.23 3.51 1droA5 TRP 110 HB3 -0.05 -0.02 -0.08 -0.04 3.23 3.04 1droA5 TRP 110 HD1 -0.11 0.05 -0.09 -0.04 7.22 7.03 1droA5 TRP 110 HE1 -0.03 -0.08 -0.12 -0.04 10.20 9.93 1droA5 TRP 110 HE3 0.02 0.02 -0.08 -0.04 7.59 7.51 1droA5 TRP 110 HZ2 0.06 -0.14 -0.18 -0.04 7.44 7.14 1droA5 TRP 110 HZ3 0.09 0.23 -0.03 -0.04 7.13 7.38 1droA5 TRP 110 HH2 0.10 0.06 -0.42 -0.04 7.19 6.88 1droA5 VAL 111 H 0.17 0.43 -0.10 -0.55 8.24 8.19 1droA5 VAL 111 HA 0.12 0.00 0.30 -0.75 4.13 3.80 1droA5 VAL 111 HB 0.07 0.11 0.17 -0.04 2.12 2.43 1droA5 VAL 111 HG13 0.04 0.02 -0.03 -0.04 0.97 0.96 1droA5 VAL 111 HG23 0.05 -0.03 0.05 -0.04 0.95 0.98 1droA5 THR 112 H 0.05 0.64 -0.02 -0.55 8.28 8.40 1droA5 THR 112 HA 0.03 0.01 0.54 -0.75 4.39 4.23 1droA5 THR 112 HB 0.01 0.03 -0.04 -0.04 4.32 4.29 1droA5 THR 112 HG23 0.01 -0.02 0.01 -0.04 1.22 1.18 1droA5 SER 113 H 0.03 0.43 -0.46 -0.55 8.46 7.91 1droA5 SER 113 HA 0.04 0.14 0.69 -0.75 4.49 4.60 1droA5 SER 113 HB2 -0.05 0.00 0.31 -0.04 3.95 4.17 1droA5 SER 113 HB3 0.06 -0.38 -0.04 -0.04 3.93 3.53 1droA5 LEU 114 H 0.14 0.53 -0.16 -0.55 8.37 8.33 1droA5 LEU 114 HA 0.11 -0.11 0.45 -0.75 4.35 4.05 1droA5 LEU 114 HB2 0.10 0.14 0.14 -0.04 1.64 1.98 1droA5 LEU 114 HB3 0.09 0.01 0.04 -0.04 1.64 1.74 1droA5 LEU 114 HG 0.29 0.18 -0.15 -0.04 1.64 1.92 1droA5 LEU 114 HD13 0.06 -0.04 -0.17 -0.04 0.93 0.74 1droA5 LEU 114 HD23 0.20 0.03 0.07 -0.04 0.89 1.15 1droA5 LYS 115 H 0.07 0.51 -0.14 -0.55 8.42 8.31 1droA5 LYS 115 HA 0.04 0.09 0.41 -0.75 4.32 4.10 1droA5 LYS 115 HB2 0.04 0.01 0.20 -0.04 1.87 2.08 1droA5 LYS 115 HB3 0.03 0.06 0.12 -0.04 1.79 1.96 1droA5 LYS 115 HG2 0.02 0.01 -0.07 -0.04 1.46 1.38 1droA5 LYS 115 HG3 0.03 -0.00 0.03 -0.04 1.46 1.48 1droA5 LYS 115 HD2 0.03 -0.04 -0.01 -0.04 1.69 1.62 1droA5 LYS 115 HD3 0.02 -0.02 0.03 -0.04 1.68 1.67 1droA5 LYS 115 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.92 1droA5 LYS 115 HE3 0.02 0.04 -0.02 -0.04 2.99 2.99 1droA5 ALA 116 H 0.04 0.44 -0.19 -0.55 8.40 8.14 1droA5 ALA 116 HA 0.02 -0.01 0.29 -0.75 4.34 3.89 1droA5 ALA 116 HB3 0.02 0.02 0.09 -0.04 1.41 1.50 1droA5 GLN 117 H 0.04 0.19 -1.00 -0.55 8.47 7.15 1droA5 GLN 117 HA 0.02 0.11 0.53 -0.75 4.36 4.27 1droA5 GLN 117 HB2 0.05 0.18 0.05 -0.04 2.15 2.39 1droA5 GLN 117 HB3 0.02 -0.41 -0.06 -0.04 2.02 1.53 1droA5 GLN 117 HG2 0.02 0.07 -0.44 -0.04 2.40 2.01 1droA5 GLN 117 HG3 0.04 -0.08 -0.15 -0.04 2.39 2.15 1droA5 GLN 117 HE21 0.00 -0.24 -0.06 -0.04 6.97 6.64 1droA5 GLN 117 HE22 0.00 0.05 -0.12 -0.04 7.69 7.58 1droA5 SER 118 H 0.04 0.33 0.06 -0.55 8.46 8.34 1droA5 SER 118 HA 0.04 -0.05 0.42 -0.75 4.49 4.14 1droA5 SER 118 HB2 0.06 -0.02 0.10 -0.04 3.95 4.04 1droA5 SER 118 HB3 0.06 -0.01 -0.08 -0.04 3.93 3.86 1droA5 ASP 119 H 0.03 0.05 0.19 -0.55 8.40 8.12 1droA5 ASP 119 HA 0.03 0.13 0.67 -0.75 4.63 4.70 1droA5 ASP 119 HB2 0.02 -0.11 -0.00 -0.04 2.71 2.57 1droA5 ASP 119 HB3 0.02 0.09 -0.03 -0.04 2.70 2.74 1droA5 SER 120 H 0.02 0.24 0.24 -0.55 8.46 8.42 1droA5 SER 120 HA 0.02 0.05 0.48 -0.75 4.49 4.28 1droA5 SER 120 HB2 0.03 0.33 -0.30 -0.04 3.95 3.96 1droA5 SER 120 HB3 0.02 -0.10 -0.03 -0.04 3.93 3.78 1droA5 THR 121 H 0.01 0.16 0.14 -0.55 8.28 8.05 1droA5 THR 121 HA 0.01 0.20 0.62 -0.75 4.39 4.47 1droA5 THR 121 HB 0.01 -0.09 0.18 -0.04 4.32 4.37 1droA5 THR 121 HG23 0.01 0.03 -0.22 -0.04 1.22 1.00 1droA5 ALA 122 H 0.01 0.08 0.06 -0.55 8.40 8.01 1droA5 ALA 122 HA 0.01 0.03 0.21 -0.75 4.34 3.84 1droA5 ALA 122 HB3 0.01 0.05 -0.06 -0.04 1.41 1.37