============================================================================= 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 -2.857 8.978 -17.170 -99.200 -91.000 TYR 13 0.840 2.554 2.716 -25.247 -99.200 -91.000 HIS 18 0.900 0.857 -5.291 -11.309 -99.200 -91.000 TRP 20 1.040 7.721 -5.147 -4.468 -99.200 -91.000 TRP6 20 1.020 7.460 -3.336 -5.947 -99.200 -91.000 TRP 32 1.040 9.788 -1.715 -9.828 -99.200 -91.000 TRP6 32 1.020 9.438 0.612 -9.750 -99.200 -91.000 TYR 36 0.840 0.758 -2.642 -25.107 -99.200 -91.000 PHE 46 1.000 -2.013 -4.673 -13.185 -99.200 -91.000 TYR 47 0.840 -4.429 -3.533 -21.596 -99.200 -91.000 TYR 53 0.840 -7.489 -6.568 -23.500 -99.200 -91.000 PHE 61 1.000 0.700 -10.435 -17.858 -99.200 -91.000 TYR 67 0.840 -4.914 -5.362 -7.125 -99.200 -91.000 TYR 80 0.840 14.989 8.665 -4.959 -99.200 -91.000 HIS 85 0.900 14.252 10.154 -13.183 -99.200 -91.000 PHE 97 1.000 -2.401 -0.874 -7.140 -99.200 -91.000 HIS 102 0.900 7.261 5.151 -22.910 -99.200 -91.000 TRP 110 1.040 0.895 6.635 -16.068 -99.200 -91.000 TRP6 110 1.020 -0.718 4.950 -15.748 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1droA11 GLY 1 HA2 -0.00 -0.08 0.21 -0.51 4.01 3.62 1droA11 GLY 1 HA3 -0.00 -0.01 0.12 -0.51 4.01 3.61 1droA11 SER 2 H -0.00 0.16 0.11 -0.55 8.46 8.17 1droA11 SER 2 HA -0.01 0.22 0.86 -0.75 4.49 4.81 1droA11 SER 2 HB2 -0.01 0.12 -0.09 -0.04 3.95 3.92 1droA11 SER 2 HB3 -0.01 -0.00 -0.08 -0.04 3.93 3.80 1droA11 GLY 3 H -0.01 0.12 0.10 -0.55 8.43 8.10 1droA11 GLY 3 HA2 -0.00 0.19 0.72 -0.51 4.01 4.41 1droA11 GLY 3 HA3 -0.01 0.05 0.30 -0.51 4.01 3.84 1droA11 THR 4 H -0.01 0.08 0.01 -0.55 8.28 7.81 1droA11 THR 4 HA -0.01 0.06 0.62 -0.75 4.39 4.31 1droA11 THR 4 HB -0.01 0.03 0.05 -0.04 4.32 4.35 1droA11 THR 4 HG23 -0.01 0.02 -0.11 -0.04 1.22 1.08 1droA11 GLY 5 H -0.01 0.13 0.01 -0.55 8.43 8.02 1droA11 GLY 5 HA2 -0.01 0.18 0.64 -0.51 4.01 4.31 1droA11 GLY 5 HA3 -0.01 0.02 0.31 -0.51 4.01 3.82 1droA11 ALA 6 H -0.02 0.04 0.12 -0.55 8.40 7.99 1droA11 ALA 6 HA -0.02 0.15 0.63 -0.75 4.34 4.34 1droA11 ALA 6 HB3 -0.03 0.01 0.07 -0.04 1.41 1.42 1droA11 GLY 7 H -0.02 -0.13 -0.06 -0.55 8.43 7.67 1droA11 GLY 7 HA2 -0.01 -0.04 0.17 -0.51 4.01 3.62 1droA11 GLY 7 HA3 -0.02 0.18 0.40 -0.51 4.01 4.06 1droA11 GLU 8 H -0.02 0.12 0.06 -0.55 8.60 8.21 1droA11 GLU 8 HA -0.04 0.22 0.78 -0.75 4.29 4.50 1droA11 GLU 8 HB2 -0.00 0.02 -0.01 -0.04 2.09 2.05 1droA11 GLU 8 HB3 -0.00 -0.00 0.09 -0.04 1.99 2.03 1droA11 GLU 8 HG2 -0.01 0.01 -0.26 -0.04 2.34 2.04 1droA11 GLU 8 HG3 -0.00 -0.00 -0.05 -0.04 2.34 2.24 1droA11 GLY 9 H -0.01 0.04 0.05 -0.55 8.43 7.97 1droA11 GLY 9 HA2 -0.02 -0.05 0.18 -0.51 4.01 3.61 1droA11 GLY 9 HA3 0.03 -0.06 0.34 -0.51 4.01 3.81 1droA11 HIS 10 H 0.06 0.30 0.22 -0.55 8.41 8.44 1droA11 HIS 10 HA -0.38 0.28 0.84 -0.75 4.63 4.62 1droA11 HIS 10 HB2 -0.53 -0.08 -0.07 -0.04 3.26 2.54 1droA11 HIS 10 HB3 -2.91 -0.06 -0.05 -0.04 3.20 0.15 1droA11 HIS 10 HD2 -0.46 0.11 0.19 -0.04 6.97 6.76 1droA11 HIS 10 HE1 -0.29 -0.13 -0.16 -0.04 7.75 7.12 1droA11 GLU 11 H -0.71 0.14 0.09 -0.55 8.60 7.57 1droA11 GLU 11 HA 0.19 0.06 0.62 -0.75 4.29 4.41 1droA11 GLU 11 HB2 0.07 0.01 0.01 -0.04 2.09 2.14 1droA11 GLU 11 HB3 0.11 0.04 0.23 -0.04 1.99 2.34 1droA11 GLU 11 HG2 -0.03 -0.24 -0.55 -0.04 2.34 1.47 1droA11 GLU 11 HG3 0.01 0.00 -0.09 -0.04 2.34 2.22 1droA11 GLY 12 H 0.36 0.27 0.16 -0.55 8.43 8.67 1droA11 GLY 12 HA2 -0.06 0.15 0.44 -0.51 4.01 4.04 1droA11 GLY 12 HA3 -0.08 -0.11 0.45 -0.51 4.01 3.76 1droA11 TYR 13 H -0.56 0.11 0.11 -0.55 8.29 7.40 1droA11 TYR 13 HA -0.03 0.30 0.98 -0.75 4.56 5.06 1droA11 TYR 13 HB2 -0.06 0.02 0.04 -0.04 3.06 3.02 1droA11 TYR 13 HB3 -0.50 0.08 0.07 -0.04 2.98 2.59 1droA11 TYR 13 HD2 -0.27 0.04 -0.12 -0.04 7.15 6.76 1droA11 TYR 13 HE2 -0.15 0.02 0.01 -0.04 6.85 6.70 1droA11 VAL 14 H 0.05 0.35 0.21 -0.55 8.24 8.30 1droA11 VAL 14 HA 0.12 0.18 0.84 -0.75 4.13 4.51 1droA11 VAL 14 HB 0.04 0.23 0.22 -0.04 2.12 2.58 1droA11 VAL 14 HG13 0.03 -0.06 -0.23 -0.04 0.97 0.66 1droA11 VAL 14 HG23 -0.27 0.02 -0.32 -0.04 0.95 0.34 1droA11 THR 15 H 0.07 0.49 0.27 -0.55 8.28 8.56 1droA11 THR 15 HA 0.08 0.24 0.89 -0.75 4.39 4.85 1droA11 THR 15 HB 0.11 0.13 0.20 -0.04 4.32 4.72 1droA11 THR 15 HG23 0.37 -0.04 -0.19 -0.04 1.22 1.32 1droA11 ARG 16 H 0.10 0.47 0.14 -0.55 8.46 8.62 1droA11 ARG 16 HA -0.03 0.11 0.69 -0.75 4.34 4.35 1droA11 ARG 16 HB2 -0.11 -0.04 -0.44 -0.04 1.90 1.27 1droA11 ARG 16 HB3 -0.05 -0.01 -0.13 -0.04 1.80 1.57 1droA11 ARG 16 HG2 -0.07 0.01 -0.04 -0.04 1.67 1.53 1droA11 ARG 16 HG3 -0.22 0.01 0.16 -0.04 1.67 1.57 1droA11 ARG 16 HD2 -0.55 -0.04 -0.20 -0.04 3.22 2.38 1droA11 ARG 16 HD3 -0.19 -0.04 -0.19 -0.04 3.22 2.75 1droA11 LYS 17 H -0.32 0.49 0.13 -0.55 8.42 8.17 1droA11 LYS 17 HA -0.70 0.09 0.71 -0.75 4.32 3.67 1droA11 LYS 17 HB2 -1.39 -0.08 -0.08 -0.04 1.87 0.28 1droA11 LYS 17 HB3 -1.33 0.02 0.15 -0.04 1.79 0.59 1droA11 LYS 17 HG2 -0.53 0.02 0.12 -0.04 1.46 1.03 1droA11 LYS 17 HG3 -0.62 -0.06 -0.09 -0.04 1.46 0.64 1droA11 LYS 17 HD2 -2.75 0.05 0.01 -0.04 1.69 -1.05 1droA11 LYS 17 HD3 -1.73 -0.05 -0.01 -0.04 1.68 -0.16 1droA11 LYS 17 HE2 -0.45 0.18 -0.16 -0.04 2.99 2.52 1droA11 LYS 17 HE3 -0.72 0.02 -0.06 -0.04 2.99 2.19 1droA11 HIS 18 H -1.16 0.19 0.01 -0.55 8.41 6.90 1droA11 HIS 18 HA 0.33 0.29 0.70 -0.75 4.63 5.19 1droA11 HIS 18 HB2 0.61 0.04 0.09 -0.04 3.26 3.96 1droA11 HIS 18 HB3 0.36 -0.03 -0.07 -0.04 3.20 3.41 1droA11 HIS 18 HD2 0.16 0.01 -0.12 -0.04 6.97 6.97 1droA11 HIS 18 HE1 -0.86 0.00 -0.11 -0.04 7.75 6.73 1droA11 GLU 19 H -0.41 0.30 -0.41 -0.55 8.60 7.54 1droA11 GLU 19 HA 0.01 -0.12 0.39 -0.75 4.29 3.81 1droA11 GLU 19 HB2 -0.07 -0.04 -0.02 -0.04 2.09 1.92 1droA11 GLU 19 HB3 0.13 0.21 0.13 -0.04 1.99 2.42 1droA11 GLU 19 HG2 -0.38 -0.16 -0.51 -0.04 2.34 1.26 1droA11 GLU 19 HG3 -0.53 0.03 -0.15 -0.04 2.34 1.65 1droA11 TRP 20 H 0.08 0.06 -0.00 -0.55 7.97 7.56 1droA11 TRP 20 HA -0.02 0.13 0.26 -0.75 4.62 4.23 1droA11 TRP 20 HB2 -0.08 -0.10 -0.13 -0.04 3.23 2.87 1droA11 TRP 20 HB3 -0.04 -0.00 0.20 -0.04 3.23 3.35 1droA11 TRP 20 HD1 -0.00 -0.01 0.04 -0.04 7.22 7.21 1droA11 TRP 20 HE1 0.06 0.00 0.02 -0.04 10.20 10.24 1droA11 TRP 20 HE3 -0.19 -0.08 -0.14 -0.04 7.59 7.13 1droA11 TRP 20 HZ2 0.23 -0.05 -0.01 -0.04 7.44 7.57 1droA11 TRP 20 HZ3 -0.61 -0.03 0.05 -0.04 7.13 6.50 1droA11 TRP 20 HH2 -1.96 -0.08 -0.02 -0.04 7.19 5.10 1droA11 ASP 21 H 0.08 0.18 0.08 -0.55 8.40 8.19 1droA11 ASP 21 HA 0.08 0.19 0.97 -0.75 4.63 5.12 1droA11 ASP 21 HB2 0.05 -0.16 -0.18 -0.04 2.71 2.38 1droA11 ASP 21 HB3 0.05 0.02 -0.01 -0.04 2.70 2.72 1droA11 SER 22 H 0.05 0.11 0.12 -0.55 8.46 8.19 1droA11 SER 22 HA 0.04 0.02 0.31 -0.75 4.49 4.11 1droA11 SER 22 HB2 0.03 0.20 -0.03 -0.04 3.95 4.12 1droA11 SER 22 HB3 0.03 -0.04 0.14 -0.04 3.93 4.01 1droA11 THR 23 H 0.03 0.07 0.14 -0.55 8.28 7.97 1droA11 THR 23 HA 0.04 0.08 0.74 -0.75 4.39 4.49 1droA11 THR 23 HB 0.02 0.08 -0.02 -0.04 4.32 4.36 1droA11 THR 23 HG23 0.02 -0.01 0.02 -0.04 1.22 1.21 1droA11 THR 24 H 0.04 0.13 0.16 -0.55 8.28 8.06 1droA11 THR 24 HA 0.01 0.02 0.55 -0.75 4.39 4.22 1droA11 THR 24 HB -0.03 0.05 0.05 -0.04 4.32 4.36 1droA11 THR 24 HG23 0.02 0.01 -0.03 -0.04 1.22 1.17 1droA11 LYS 25 H 0.00 0.08 0.18 -0.55 8.42 8.12 1droA11 LYS 25 HA 0.00 0.20 0.79 -0.75 4.32 4.56 1droA11 LYS 25 HB2 0.00 -0.06 0.16 -0.04 1.87 1.92 1droA11 LYS 25 HB3 0.01 0.06 0.07 -0.04 1.79 1.88 1droA11 LYS 25 HG2 0.00 0.01 0.01 -0.04 1.46 1.44 1droA11 LYS 25 HG3 -0.01 0.08 -0.23 -0.04 1.46 1.27 1droA11 LYS 25 HD2 -0.01 -0.02 0.00 -0.04 1.69 1.62 1droA11 LYS 25 HD3 -0.00 -0.02 0.04 -0.04 1.68 1.66 1droA11 LYS 25 HE2 0.00 0.04 0.02 -0.04 2.99 3.01 1droA11 LYS 25 HE3 -0.00 -0.00 0.00 -0.04 2.99 2.95 1droA11 LYS 26 H -0.00 0.05 0.09 -0.55 8.42 8.00 1droA11 LYS 26 HA -0.01 -0.07 0.40 -0.75 4.32 3.89 1droA11 LYS 26 HB2 -0.02 -0.08 -0.34 -0.04 1.87 1.39 1droA11 LYS 26 HB3 -0.02 0.27 0.14 -0.04 1.79 2.14 1droA11 LYS 26 HG2 -0.03 0.06 -0.03 -0.04 1.46 1.41 1droA11 LYS 26 HG3 -0.01 -0.07 0.01 -0.04 1.46 1.34 1droA11 LYS 26 HD2 -0.03 -0.02 -0.02 -0.04 1.69 1.58 1droA11 LYS 26 HD3 -0.06 0.02 -0.03 -0.04 1.68 1.57 1droA11 LYS 26 HE2 -0.02 -0.14 0.07 -0.04 2.99 2.86 1droA11 LYS 26 HE3 -0.02 -0.00 0.06 -0.04 2.99 2.99 1droA11 ALA 27 H -0.00 0.09 0.07 -0.55 8.40 8.02 1droA11 ALA 27 HA 0.00 0.31 0.81 -0.75 4.34 4.71 1droA11 ALA 27 HB3 0.00 -0.01 0.11 -0.04 1.41 1.47 1droA11 SER 28 H 0.00 0.24 -0.45 -0.55 8.46 7.70 1droA11 SER 28 HA 0.03 0.10 0.99 -0.75 4.49 4.85 1droA11 SER 28 HB2 0.03 -0.01 0.06 -0.04 3.95 3.98 1droA11 SER 28 HB3 0.10 0.01 -0.02 -0.04 3.93 3.98 1droA11 ASN 29 H 0.02 0.08 0.11 -0.55 8.53 8.19 1droA11 ASN 29 HA 0.01 -0.02 0.30 -0.75 4.76 4.30 1droA11 ASN 29 HB2 0.01 0.04 -0.46 -0.04 2.88 2.44 1droA11 ASN 29 HB3 -0.01 0.06 0.06 -0.04 2.79 2.86 1droA11 ASN 29 HD21 0.00 0.10 -0.16 -0.04 7.03 6.93 1droA11 ASN 29 HD22 -0.01 -0.06 0.06 -0.04 7.74 7.69 1droA11 ARG 30 H 0.02 0.03 0.08 -0.55 8.46 8.03 1droA11 ARG 30 HA 0.02 0.25 0.77 -0.75 4.34 4.62 1droA11 ARG 30 HB2 0.02 0.02 -0.30 -0.04 1.90 1.60 1droA11 ARG 30 HB3 0.04 -0.12 0.04 -0.04 1.80 1.72 1droA11 ARG 30 HG2 0.06 -0.04 -0.11 -0.04 1.67 1.54 1droA11 ARG 30 HG3 0.04 0.06 0.03 -0.04 1.67 1.77 1droA11 ARG 30 HD2 0.03 -0.02 -0.03 -0.04 3.22 3.15 1droA11 ARG 30 HD3 0.02 0.04 -0.04 -0.04 3.22 3.21 1droA11 SER 31 H 0.06 -0.02 0.11 -0.55 8.46 8.06 1droA11 SER 31 HA 0.25 0.25 0.79 -0.75 4.49 5.02 1droA11 SER 31 HB2 0.09 -0.01 0.08 -0.04 3.95 4.07 1droA11 SER 31 HB3 0.10 0.08 0.17 -0.04 3.93 4.24 1droA11 TRP 32 H 0.55 0.08 0.12 -0.55 7.97 8.18 1droA11 TRP 32 HA -0.16 0.11 0.60 -0.75 4.62 4.42 1droA11 TRP 32 HB2 0.03 -0.03 0.01 -0.04 3.23 3.20 1droA11 TRP 32 HB3 -0.01 0.01 -0.20 -0.04 3.23 2.99 1droA11 TRP 32 HD1 0.33 -0.09 0.02 -0.04 7.22 7.44 1droA11 TRP 32 HE1 0.34 0.04 -0.01 -0.04 10.20 10.54 1droA11 TRP 32 HE3 0.05 -0.02 -0.30 -0.04 7.59 7.28 1droA11 TRP 32 HZ2 0.02 0.02 -0.05 -0.04 7.44 7.39 1droA11 TRP 32 HZ3 0.05 -0.03 -0.28 -0.04 7.13 6.83 1droA11 TRP 32 HH2 0.07 -0.02 -0.09 -0.04 7.19 7.10 1droA11 ASP 33 H -0.06 0.43 0.38 -0.55 8.40 8.61 1droA11 ASP 33 HA 0.00 0.07 0.73 -0.75 4.63 4.68 1droA11 ASP 33 HB2 -0.12 -0.02 -0.07 -0.04 2.71 2.45 1droA11 ASP 33 HB3 -0.07 -0.01 0.01 -0.04 2.70 2.59 1droA11 LYS 34 H -0.01 0.13 0.21 -0.55 8.42 8.19 1droA11 LYS 34 HA 0.03 0.34 0.95 -0.75 4.32 4.88 1droA11 LYS 34 HB2 0.04 -0.01 0.06 -0.04 1.87 1.92 1droA11 LYS 34 HB3 0.01 -0.04 0.16 -0.04 1.79 1.88 1droA11 LYS 34 HG2 0.07 -0.02 -0.20 -0.04 1.46 1.26 1droA11 LYS 34 HG3 0.10 0.09 -0.11 -0.04 1.46 1.50 1droA11 LYS 34 HD2 0.05 -0.02 -0.03 -0.04 1.69 1.65 1droA11 LYS 34 HD3 0.11 -0.01 -0.07 -0.04 1.68 1.68 1droA11 LYS 34 HE2 0.17 0.02 -0.07 -0.04 2.99 3.07 1droA11 LYS 34 HE3 0.10 -0.01 -0.19 -0.04 2.99 2.84 1droA11 VAL 35 H 0.03 0.54 0.35 -0.55 8.24 8.61 1droA11 VAL 35 HA -0.07 0.11 0.75 -0.75 4.13 4.16 1droA11 VAL 35 HB -0.17 0.15 -0.09 -0.04 2.12 1.96 1droA11 VAL 35 HG13 -0.51 -0.02 -0.18 -0.04 0.97 0.22 1droA11 VAL 35 HG23 -0.12 -0.00 -0.34 -0.04 0.95 0.45 1droA11 TYR 36 H -0.01 0.34 0.45 -0.55 8.29 8.52 1droA11 TYR 36 HA -0.03 0.13 1.13 -0.75 4.56 5.03 1droA11 TYR 36 HB2 -0.12 -0.01 -0.02 -0.04 3.06 2.88 1droA11 TYR 36 HB3 -0.15 -0.03 0.04 -0.04 2.98 2.81 1droA11 TYR 36 HD2 0.14 -0.09 -0.21 -0.04 7.15 6.95 1droA11 TYR 36 HE2 -0.05 -0.04 -0.03 -0.04 6.85 6.68 1droA11 MET 37 H 0.03 0.23 0.16 -0.55 8.47 8.34 1droA11 MET 37 HA -0.00 0.04 0.56 -0.75 4.52 4.36 1droA11 MET 37 HB2 0.20 -0.12 -0.03 -0.04 2.15 2.17 1droA11 MET 37 HB3 0.20 -0.01 -0.05 -0.04 2.03 2.13 1droA11 MET 37 HG2 0.06 0.00 -0.16 -0.04 2.63 2.49 1droA11 MET 37 HG3 0.02 -0.01 -0.25 -0.04 2.56 2.28 1droA11 MET 37 HE3 -0.07 -0.02 -0.16 -0.04 2.10 1.81 1droA11 ALA 38 H 0.03 0.35 0.24 -0.55 8.40 8.48 1droA11 ALA 38 HA 0.17 0.10 0.80 -0.75 4.34 4.66 1droA11 ALA 38 HB3 0.34 0.03 0.10 -0.04 1.41 1.84 1droA11 ALA 39 H 0.28 0.32 0.13 -0.55 8.40 8.58 1droA11 ALA 39 HA -0.03 0.38 0.90 -0.75 4.34 4.84 1droA11 ALA 39 HB3 -0.24 -0.08 -0.09 -0.04 1.41 0.95 1droA11 LYS 40 H -0.04 0.33 -0.06 -0.55 8.42 8.10 1droA11 LYS 40 HA 0.28 0.10 0.18 -0.75 4.32 4.12 1droA11 LYS 40 HB2 0.15 -0.09 0.15 -0.04 1.87 2.04 1droA11 LYS 40 HB3 0.19 0.04 0.27 -0.04 1.79 2.25 1droA11 LYS 40 HG2 0.07 -0.18 -0.14 -0.04 1.46 1.16 1droA11 LYS 40 HG3 0.06 -0.01 0.01 -0.04 1.46 1.47 1droA11 LYS 40 HD2 0.06 0.10 -0.37 -0.04 1.69 1.44 1droA11 LYS 40 HD3 0.04 0.18 -0.25 -0.04 1.68 1.60 1droA11 LYS 40 HE2 0.02 0.00 -0.00 -0.04 2.99 2.97 1droA11 LYS 40 HE3 0.02 -0.19 -0.08 -0.04 2.99 2.70 1droA11 ALA 41 H 0.19 0.13 0.13 -0.55 8.40 8.30 1droA11 ALA 41 HA 0.32 0.10 0.51 -0.75 4.34 4.52 1droA11 ALA 41 HB3 0.12 -0.04 0.24 -0.04 1.41 1.69 1droA11 GLY 42 H 0.10 -0.12 -0.35 -0.55 8.43 7.51 1droA11 GLY 42 HA2 0.07 0.29 0.16 -0.51 4.01 4.02 1droA11 GLY 42 HA3 0.06 -0.05 0.21 -0.51 4.01 3.71 1droA11 ARG 43 H 0.04 0.06 -0.04 -0.55 8.46 7.97 1droA11 ARG 43 HA 0.06 0.15 0.76 -0.75 4.34 4.56 1droA11 ARG 43 HB2 0.01 -0.07 0.04 -0.04 1.90 1.84 1droA11 ARG 43 HB3 0.01 0.19 0.16 -0.04 1.80 2.12 1droA11 ARG 43 HG2 0.05 -0.08 0.04 -0.04 1.67 1.64 1droA11 ARG 43 HG3 0.04 -0.15 -0.37 -0.04 1.67 1.14 1droA11 ARG 43 HD2 0.02 0.00 0.02 -0.04 3.22 3.22 1droA11 ARG 43 HD3 0.02 -0.02 -0.04 -0.04 3.22 3.14 1droA11 ILE 44 H -0.01 0.10 0.28 -0.55 8.25 8.07 1droA11 ILE 44 HA -0.29 0.00 0.73 -0.75 4.18 3.87 1droA11 ILE 44 HB -0.12 -0.04 -0.13 -0.04 1.89 1.56 1droA11 ILE 44 HG12 -0.69 0.05 -0.12 -0.04 1.49 0.69 1droA11 ILE 44 HG13 -0.68 -0.07 -0.08 -0.04 1.21 0.33 1droA11 ILE 44 HG23 -1.58 0.04 -0.15 -0.04 0.93 -0.80 1droA11 ILE 44 HD13 -0.83 -0.04 -0.23 -0.04 0.88 -0.26 1droA11 SER 45 H -0.42 0.04 0.02 -0.55 8.46 7.55 1droA11 SER 45 HA -0.20 0.12 0.52 -0.75 4.49 4.17 1droA11 SER 45 HB2 0.02 0.34 0.22 -0.04 3.95 4.49 1droA11 SER 45 HB3 0.13 -0.07 0.10 -0.04 3.93 4.06 1droA11 PHE 46 H -0.09 0.65 0.26 -0.55 8.34 8.61 1droA11 PHE 46 HA -0.06 -0.02 0.70 -0.75 4.62 4.48 1droA11 PHE 46 HB2 -0.02 0.26 -0.01 -0.04 3.15 3.34 1droA11 PHE 46 HB3 0.12 -0.17 -0.27 -0.04 3.06 2.70 1droA11 PHE 46 HD2 -0.22 0.09 -0.11 -0.04 7.28 6.99 1droA11 PHE 46 HE2 -0.42 -0.02 -0.14 -0.04 7.38 6.76 1droA11 PHE 46 HZ -0.42 -0.02 -0.11 -0.04 7.32 6.73 1droA11 TYR 47 H -0.03 0.40 0.17 -0.55 8.29 8.27 1droA11 TYR 47 HA 0.15 -0.22 0.34 -0.75 4.56 4.07 1droA11 TYR 47 HB2 -0.37 -0.01 0.08 -0.04 3.06 2.71 1droA11 TYR 47 HB3 -0.43 0.08 0.16 -0.04 2.98 2.75 1droA11 TYR 47 HD2 0.02 -0.05 -0.43 -0.04 7.15 6.65 1droA11 TYR 47 HE2 0.25 -0.03 -0.13 -0.04 6.85 6.89 1droA11 LYS 48 H 0.02 -0.02 0.13 -0.55 8.42 8.00 1droA11 LYS 48 HA -0.40 0.07 0.75 -0.75 4.32 4.00 1droA11 LYS 48 HB2 -0.20 -0.09 0.21 -0.04 1.87 1.74 1droA11 LYS 48 HB3 -0.26 0.02 0.07 -0.04 1.79 1.58 1droA11 LYS 48 HG2 -0.42 0.10 0.08 -0.04 1.46 1.18 1droA11 LYS 48 HG3 -1.20 0.01 0.03 -0.04 1.46 0.26 1droA11 LYS 48 HD2 -0.35 0.06 0.03 -0.04 1.69 1.38 1droA11 LYS 48 HD3 -0.09 -0.01 0.06 -0.04 1.68 1.60 1droA11 LYS 48 HE2 -0.03 0.04 0.03 -0.04 2.99 2.99 1droA11 LYS 48 HE3 -0.09 -0.07 0.02 -0.04 2.99 2.81 1droA11 ASP 49 H -0.19 -0.04 0.07 -0.55 8.40 7.69 1droA11 ASP 49 HA -0.68 0.29 0.44 -0.75 4.63 3.92 1droA11 ASP 49 HB2 -0.21 -0.03 0.09 -0.04 2.71 2.52 1droA11 ASP 49 HB3 -0.51 0.09 0.14 -0.04 2.70 2.38 1droA11 GLN 50 H -0.06 0.23 0.04 -0.55 8.47 8.14 1droA11 GLN 50 HA 0.10 0.17 0.75 -0.75 4.36 4.64 1droA11 GLN 50 HB2 0.08 0.07 0.13 -0.04 2.15 2.39 1droA11 GLN 50 HB3 0.14 0.08 0.04 -0.04 2.02 2.24 1droA11 GLN 50 HG2 0.07 0.06 0.03 -0.04 2.40 2.52 1droA11 GLN 50 HG3 0.02 -0.10 0.11 -0.04 2.39 2.38 1droA11 GLN 50 HE21 -0.02 -0.08 -0.05 -0.04 6.97 6.78 1droA11 GLN 50 HE22 0.00 0.04 -0.01 -0.04 7.69 7.69 1droA11 LYS 51 H -0.03 0.28 -0.42 -0.55 8.42 7.68 1droA11 LYS 51 HA 0.02 0.29 0.67 -0.75 4.32 4.55 1droA11 LYS 51 HB2 0.02 0.14 -0.06 -0.04 1.87 1.92 1droA11 LYS 51 HB3 -0.02 0.07 -0.08 -0.04 1.79 1.71 1droA11 LYS 51 HG2 -0.05 0.01 0.01 -0.04 1.46 1.40 1droA11 LYS 51 HG3 -0.03 -0.00 0.02 -0.04 1.46 1.41 1droA11 LYS 51 HD2 0.23 -0.10 0.03 -0.04 1.69 1.80 1droA11 LYS 51 HD3 0.10 -0.10 -0.41 -0.04 1.68 1.22 1droA11 LYS 51 HE2 0.06 0.03 -0.02 -0.04 2.99 3.02 1droA11 LYS 51 HE3 0.18 0.09 0.06 -0.04 2.99 3.28 1droA11 GLY 52 H 0.03 -0.06 0.02 -0.55 8.43 7.88 1droA11 GLY 52 HA2 0.05 0.06 0.76 -0.51 4.01 4.37 1droA11 GLY 52 HA3 0.06 0.04 0.81 -0.51 4.01 4.41 1droA11 TYR 53 H 0.08 -0.18 -0.11 -0.55 8.29 7.53 1droA11 TYR 53 HA -0.03 0.21 0.08 -0.75 4.56 4.07 1droA11 TYR 53 HB2 -0.04 -0.29 -0.05 -0.04 3.06 2.64 1droA11 TYR 53 HB3 -0.05 0.09 -0.23 -0.04 2.98 2.74 1droA11 TYR 53 HD2 -0.12 -0.00 -0.17 -0.04 7.15 6.82 1droA11 TYR 53 HE2 -0.44 0.05 -0.13 -0.04 6.85 6.29 1droA11 LYS 54 H 0.11 -0.20 -1.09 -0.55 8.42 6.69 1droA11 LYS 54 HA 0.04 -0.02 0.34 -0.75 4.32 3.94 1droA11 LYS 54 HB2 0.04 0.04 0.30 -0.04 1.87 2.21 1droA11 LYS 54 HB3 0.03 0.03 0.11 -0.04 1.79 1.93 1droA11 LYS 54 HG2 0.02 -0.01 0.02 -0.04 1.46 1.44 1droA11 LYS 54 HG3 0.02 -0.01 0.09 -0.04 1.46 1.53 1droA11 LYS 54 HD2 0.01 -0.02 0.04 -0.04 1.69 1.69 1droA11 LYS 54 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 1droA11 LYS 54 HE2 0.01 0.01 0.03 -0.04 2.99 2.99 1droA11 LYS 54 HE3 0.01 -0.05 0.02 -0.04 2.99 2.93 1droA11 SER 55 H 0.05 0.25 -0.24 -0.55 8.46 7.97 1droA11 SER 55 HA 0.02 0.02 0.61 -0.75 4.49 4.38 1droA11 SER 55 HB2 0.02 -0.06 0.15 -0.04 3.95 4.02 1droA11 SER 55 HB3 0.02 -0.07 0.12 -0.04 3.93 3.96 1droA11 ASN 56 H 0.04 0.24 0.23 -0.55 8.53 8.50 1droA11 ASN 56 HA 0.01 0.22 0.84 -0.75 4.76 5.08 1droA11 ASN 56 HB2 0.03 0.02 0.20 -0.04 2.88 3.09 1droA11 ASN 56 HB3 0.02 -0.21 0.05 -0.04 2.79 2.61 1droA11 ASN 56 HD21 0.00 0.01 0.00 -0.04 7.03 7.00 1droA11 ASN 56 HD22 0.01 -0.07 0.02 -0.04 7.74 7.66 1droA11 PRO 57 HA -0.12 0.11 0.23 -0.51 4.44 4.15 1droA11 PRO 57 HB2 -0.11 0.01 0.02 -0.04 2.28 2.16 1droA11 PRO 57 HB3 -0.12 0.08 0.09 -0.04 2.02 2.03 1droA11 PRO 57 HG2 -0.03 -0.06 0.01 -0.04 2.03 1.91 1droA11 PRO 57 HG3 -0.05 0.05 0.06 -0.04 2.03 2.05 1droA11 PRO 57 HD2 -0.01 0.00 0.22 -0.04 3.68 3.86 1droA11 PRO 57 HD3 -0.02 0.29 0.23 -0.04 3.65 4.11 1droA11 GLU 58 H 0.03 -0.02 -0.49 -0.55 8.60 7.58 1droA11 GLU 58 HA 0.08 0.26 0.88 -0.75 4.29 4.75 1droA11 GLU 58 HB2 0.02 -0.01 -0.06 -0.04 2.09 2.00 1droA11 GLU 58 HB3 0.01 0.06 -0.06 -0.04 1.99 1.96 1droA11 GLU 58 HG2 0.01 -0.11 -0.00 -0.04 2.34 2.20 1droA11 GLU 58 HG3 0.01 0.01 -0.06 -0.04 2.34 2.25 1droA11 LEU 59 H 0.05 -0.01 -0.11 -0.55 8.37 7.76 1droA11 LEU 59 HA 0.03 0.05 0.84 -0.75 4.35 4.52 1droA11 LEU 59 HB2 0.02 0.06 0.16 -0.04 1.64 1.84 1droA11 LEU 59 HB3 0.00 -0.03 0.04 -0.04 1.64 1.61 1droA11 LEU 59 HG 0.01 -0.02 0.03 -0.04 1.64 1.62 1droA11 LEU 59 HD13 -0.00 0.01 -0.00 -0.04 0.93 0.89 1droA11 LEU 59 HD23 0.00 -0.02 -0.28 -0.04 0.89 0.55 1droA11 THR 60 H 0.04 0.14 0.09 -0.55 8.28 8.01 1droA11 THR 60 HA 0.06 0.02 0.74 -0.75 4.39 4.46 1droA11 THR 60 HB 0.04 -0.19 0.30 -0.04 4.32 4.43 1droA11 THR 60 HG23 -0.38 0.07 -0.07 -0.04 1.22 0.80 1droA11 PHE 61 H 0.22 0.18 0.16 -0.55 8.34 8.35 1droA11 PHE 61 HA -0.02 0.26 0.61 -0.75 4.62 4.72 1droA11 PHE 61 HB2 -0.04 0.10 0.15 -0.04 3.15 3.32 1droA11 PHE 61 HB3 -0.04 -0.30 0.15 -0.04 3.06 2.82 1droA11 PHE 61 HD2 -0.01 -0.05 -0.07 -0.04 7.28 7.11 1droA11 PHE 61 HE2 -0.04 0.05 -0.23 -0.04 7.38 7.12 1droA11 PHE 61 HZ -0.06 0.04 -0.11 -0.04 7.32 7.15 1droA11 ARG 62 H -0.17 0.06 -0.38 -0.55 8.46 7.41 1droA11 ARG 62 HA -0.27 -0.06 0.38 -0.75 4.34 3.63 1droA11 ARG 62 HB2 -0.16 0.07 -0.18 -0.04 1.90 1.59 1droA11 ARG 62 HB3 -0.24 0.06 0.24 -0.04 1.80 1.83 1droA11 ARG 62 HG2 -0.12 -0.03 0.03 -0.04 1.67 1.51 1droA11 ARG 62 HG3 -0.09 0.01 -0.01 -0.04 1.67 1.54 1droA11 ARG 62 HD2 -0.08 0.00 0.00 -0.04 3.22 3.10 1droA11 ARG 62 HD3 -0.06 0.00 -0.00 -0.04 3.22 3.12 1droA11 GLY 63 H -0.34 0.14 0.07 -0.55 8.43 7.75 1droA11 GLY 63 HA2 -0.19 0.09 0.31 -0.51 4.01 3.71 1droA11 GLY 63 HA3 -0.82 0.16 0.22 -0.51 4.01 3.05 1droA11 GLU 64 H -0.40 -0.09 -0.12 -0.55 8.60 7.44 1droA11 GLU 64 HA 0.19 0.27 0.39 -0.75 4.29 4.39 1droA11 GLU 64 HB2 0.04 0.25 0.18 -0.04 2.09 2.52 1droA11 GLU 64 HB3 -0.02 -0.38 0.21 -0.04 1.99 1.77 1droA11 GLU 64 HG2 -0.11 -0.21 0.09 -0.04 2.34 2.06 1droA11 GLU 64 HG3 -0.04 0.19 -0.01 -0.04 2.34 2.44 1droA11 PRO 65 HA -0.10 -0.03 0.36 -0.51 4.44 4.15 1droA11 PRO 65 HB2 -0.06 0.11 -0.10 -0.04 2.28 2.19 1droA11 PRO 65 HB3 -0.16 0.00 0.09 -0.04 2.02 1.91 1droA11 PRO 65 HG2 -0.03 0.02 -0.14 -0.04 2.03 1.84 1droA11 PRO 65 HG3 -0.07 0.04 -0.00 -0.04 2.03 1.96 1droA11 PRO 65 HD2 -0.10 -0.40 -0.32 -0.04 3.68 2.82 1droA11 PRO 65 HD3 -0.06 0.15 0.02 -0.04 3.65 3.72 1droA11 SER 66 H -0.26 0.07 0.17 -0.55 8.46 7.88 1droA11 SER 66 HA -0.40 0.14 0.63 -0.75 4.49 4.10 1droA11 SER 66 HB2 -0.12 -0.11 0.08 -0.04 3.95 3.75 1droA11 SER 66 HB3 -0.12 0.01 0.29 -0.04 3.93 4.07 1droA11 TYR 67 H -0.09 0.41 0.39 -0.55 8.29 8.45 1droA11 TYR 67 HA 0.00 0.11 0.51 -0.75 4.56 4.42 1droA11 TYR 67 HB2 -0.10 -0.14 0.01 -0.04 3.06 2.79 1droA11 TYR 67 HB3 0.13 0.09 0.05 -0.04 2.98 3.21 1droA11 TYR 67 HD2 -0.12 -0.09 0.00 -0.04 7.15 6.90 1droA11 TYR 67 HE2 0.23 -0.01 0.01 -0.04 6.85 7.04 1droA11 ASP 68 H 0.24 0.21 0.19 -0.55 8.40 8.49 1droA11 ASP 68 HA 0.08 0.16 0.74 -0.75 4.63 4.86 1droA11 ASP 68 HB2 0.05 0.03 -0.02 -0.04 2.71 2.73 1droA11 ASP 68 HB3 0.07 -0.02 0.15 -0.04 2.70 2.86 1droA11 LEU 69 H 0.08 0.25 0.03 -0.55 8.37 8.18 1droA11 LEU 69 HA 0.05 0.02 0.80 -0.75 4.35 4.47 1droA11 LEU 69 HB2 0.15 0.18 0.01 -0.04 1.64 1.94 1droA11 LEU 69 HB3 0.07 -0.07 0.33 -0.04 1.64 1.93 1droA11 LEU 69 HG -0.04 -0.14 0.10 -0.04 1.64 1.52 1droA11 LEU 69 HD13 0.02 -0.00 0.22 -0.04 0.93 1.13 1droA11 LEU 69 HD23 0.07 0.03 -0.06 -0.04 0.89 0.89 1droA11 GLN 70 H 0.04 0.07 0.08 -0.55 8.47 8.12 1droA11 GLN 70 HA 0.04 0.55 0.98 -0.75 4.36 5.17 1droA11 GLN 70 HB2 0.03 -0.10 0.21 -0.04 2.15 2.24 1droA11 GLN 70 HB3 0.02 0.07 0.21 -0.04 2.02 2.28 1droA11 GLN 70 HG2 0.04 0.19 -0.01 -0.04 2.40 2.58 1droA11 GLN 70 HG3 0.04 -0.22 -0.08 -0.04 2.39 2.09 1droA11 GLN 70 HE21 0.02 -0.01 0.03 -0.04 6.97 6.97 1droA11 GLN 70 HE22 0.02 -0.02 -0.00 -0.04 7.69 7.65 1droA11 ASN 71 H 0.03 0.35 -0.61 -0.55 8.53 7.75 1droA11 ASN 71 HA 0.01 0.12 0.87 -0.75 4.76 5.01 1droA11 ASN 71 HB2 0.01 -0.12 0.05 -0.04 2.88 2.77 1droA11 ASN 71 HB3 0.00 -0.04 -0.05 -0.04 2.79 2.67 1droA11 ASN 71 HD21 0.03 -0.22 -0.21 -0.04 7.03 6.59 1droA11 ASN 71 HD22 0.02 0.03 -0.10 -0.04 7.74 7.65 1droA11 ALA 72 H 0.01 0.02 0.07 -0.55 8.40 7.95 1droA11 ALA 72 HA -0.03 -0.02 0.28 -0.75 4.34 3.81 1droA11 ALA 72 HB3 -0.05 0.01 -0.06 -0.04 1.41 1.26 1droA11 ALA 73 H -0.04 0.58 0.21 -0.55 8.40 8.61 1droA11 ALA 73 HA 0.00 0.24 0.87 -0.75 4.34 4.70 1droA11 ALA 73 HB3 -0.01 -0.00 0.10 -0.04 1.41 1.46 1droA11 ILE 74 H 0.01 0.23 0.22 -0.55 8.25 8.16 1droA11 ILE 74 HA 0.02 0.13 1.06 -0.75 4.18 4.64 1droA11 ILE 74 HB 0.03 -0.01 0.03 -0.04 1.89 1.89 1droA11 ILE 74 HG12 0.06 0.04 0.18 -0.04 1.49 1.73 1droA11 ILE 74 HG13 0.06 0.11 -0.16 -0.04 1.21 1.18 1droA11 ILE 74 HG23 0.04 -0.01 -0.11 -0.04 0.93 0.81 1droA11 ILE 74 HD13 0.08 -0.14 -0.40 -0.04 0.88 0.38 1droA11 GLU 75 H 0.03 0.75 0.31 -0.55 8.60 9.15 1droA11 GLU 75 HA 0.02 0.13 0.46 -0.75 4.29 4.14 1droA11 GLU 75 HB2 0.00 -0.01 -0.34 -0.04 2.09 1.71 1droA11 GLU 75 HB3 0.01 -0.04 -0.16 -0.04 1.99 1.76 1droA11 GLU 75 HG2 0.01 0.01 -0.03 -0.04 2.34 2.29 1droA11 GLU 75 HG3 0.02 -0.01 0.04 -0.04 2.34 2.35 1droA11 ILE 76 H 0.03 0.24 0.08 -0.55 8.25 8.04 1droA11 ILE 76 HA 0.04 0.06 0.97 -0.75 4.18 4.50 1droA11 ILE 76 HB 0.01 -0.00 0.18 -0.04 1.89 2.04 1droA11 ILE 76 HG12 0.02 0.02 -0.02 -0.04 1.49 1.47 1droA11 ILE 76 HG13 0.03 0.01 -0.36 -0.04 1.21 0.85 1droA11 ILE 76 HG23 -0.00 0.02 0.06 -0.04 0.93 0.96 1droA11 ILE 76 HD13 0.02 0.00 -0.01 -0.04 0.88 0.85 1droA11 ALA 77 H 0.07 0.10 -0.22 -0.55 8.40 7.80 1droA11 ALA 77 HA 0.14 0.03 0.14 -0.75 4.34 3.90 1droA11 ALA 77 HB3 0.20 0.02 -0.20 -0.04 1.41 1.39 1droA11 SER 78 H 0.30 -0.01 -0.03 -0.55 8.46 8.18 1droA11 SER 78 HA 0.07 0.13 0.48 -0.75 4.49 4.41 1droA11 SER 78 HB2 0.00 -0.09 -0.55 -0.04 3.95 3.27 1droA11 SER 78 HB3 -0.03 0.02 -0.11 -0.04 3.93 3.76 1droA11 ASP 79 H -0.01 0.18 -0.07 -0.55 8.40 7.96 1droA11 ASP 79 HA -0.30 0.17 0.76 -0.75 4.63 4.51 1droA11 ASP 79 HB2 -0.09 0.02 0.12 -0.04 2.71 2.72 1droA11 ASP 79 HB3 -0.12 0.04 0.08 -0.04 2.70 2.67 1droA11 TYR 80 H -0.72 0.17 -0.18 -0.55 8.29 7.01 1droA11 TYR 80 HA 0.02 0.19 0.24 -0.75 4.56 4.26 1droA11 TYR 80 HB2 -0.01 -0.38 -0.02 -0.04 3.06 2.62 1droA11 TYR 80 HB3 0.02 0.16 -0.46 -0.04 2.98 2.66 1droA11 TYR 80 HD2 -0.01 -0.21 0.03 -0.04 7.15 6.92 1droA11 TYR 80 HE2 -0.02 0.10 -0.00 -0.04 6.85 6.89 1droA11 THR 81 H 0.04 0.07 0.07 -0.55 8.28 7.91 1droA11 THR 81 HA 0.04 0.03 0.37 -0.75 4.39 4.08 1droA11 THR 81 HB -0.07 0.01 -0.39 -0.04 4.32 3.83 1droA11 THR 81 HG23 -0.04 0.07 0.22 -0.04 1.22 1.43 1droA11 LYS 82 H 0.20 0.09 0.11 -0.55 8.42 8.27 1droA11 LYS 82 HA 0.14 0.02 0.32 -0.75 4.32 4.04 1droA11 LYS 82 HB2 -0.01 0.24 0.26 -0.04 1.87 2.31 1droA11 LYS 82 HB3 0.01 0.01 0.16 -0.04 1.79 1.92 1droA11 LYS 82 HG2 0.04 -0.02 -0.07 -0.04 1.46 1.37 1droA11 LYS 82 HG3 0.03 -0.16 -0.76 -0.04 1.46 0.52 1droA11 LYS 82 HD2 -0.01 -0.00 -0.08 -0.04 1.69 1.56 1droA11 LYS 82 HD3 -0.02 0.06 -0.04 -0.04 1.68 1.64 1droA11 LYS 82 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 1droA11 LYS 82 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 1droA11 LYS 83 H 0.14 -0.03 -0.93 -0.55 8.42 7.05 1droA11 LYS 83 HA -0.00 0.29 0.68 -0.75 4.32 4.53 1droA11 LYS 83 HB2 0.11 -0.17 -0.08 -0.04 1.87 1.69 1droA11 LYS 83 HB3 -0.03 -0.01 0.02 -0.04 1.79 1.73 1droA11 LYS 83 HG2 -0.25 0.05 -0.25 -0.04 1.46 0.96 1droA11 LYS 83 HG3 -0.13 0.35 -0.15 -0.04 1.46 1.49 1droA11 LYS 83 HD2 -1.07 -0.09 -0.04 -0.04 1.69 0.45 1droA11 LYS 83 HD3 -1.01 -0.01 -0.04 -0.04 1.68 0.57 1droA11 LYS 83 HE2 -0.19 0.17 0.05 -0.04 2.99 2.98 1droA11 LYS 83 HE3 -0.06 -0.01 0.03 -0.04 2.99 2.91 1droA11 LYS 84 H 0.07 -0.02 -0.18 -0.55 8.42 7.74 1droA11 LYS 84 HA -0.37 0.09 0.38 -0.75 4.32 3.68 1droA11 LYS 84 HB2 -1.45 0.07 0.12 -0.04 1.87 0.56 1droA11 LYS 84 HB3 -0.64 -0.16 0.11 -0.04 1.79 1.06 1droA11 LYS 84 HG2 -0.48 -0.01 -0.11 -0.04 1.46 0.81 1droA11 LYS 84 HG3 -0.80 0.10 -0.46 -0.04 1.46 0.25 1droA11 LYS 84 HD2 -0.43 -0.02 0.02 -0.04 1.69 1.22 1droA11 LYS 84 HD3 -0.27 0.02 -0.02 -0.04 1.68 1.37 1droA11 LYS 84 HE2 -0.41 0.01 0.03 -0.04 2.99 2.58 1droA11 LYS 84 HE3 -0.30 0.02 0.03 -0.04 2.99 2.71 1droA11 HIS 85 H 0.10 0.02 -1.21 -0.55 8.41 6.78 1droA11 HIS 85 HA -0.03 0.18 0.77 -0.75 4.63 4.80 1droA11 HIS 85 HB2 -0.02 0.06 0.02 -0.04 3.26 3.28 1droA11 HIS 85 HB3 -0.00 0.02 0.11 -0.04 3.20 3.29 1droA11 HIS 85 HD2 -0.02 0.02 -0.01 -0.04 6.97 6.92 1droA11 HIS 85 HE1 -0.03 -0.04 -0.06 -0.04 7.75 7.57 1droA11 VAL 86 H 0.01 0.20 -0.49 -0.55 8.24 7.41 1droA11 VAL 86 HA 0.14 0.31 1.02 -0.75 4.13 4.84 1droA11 VAL 86 HB 0.24 0.07 -0.15 -0.04 2.12 2.23 1droA11 VAL 86 HG13 0.24 -0.07 -0.15 -0.04 0.97 0.96 1droA11 VAL 86 HG23 0.53 -0.01 -0.27 -0.04 0.95 1.17 1droA11 LEU 87 H 0.11 0.41 0.37 -0.55 8.37 8.71 1droA11 LEU 87 HA 0.07 0.16 0.83 -0.75 4.35 4.66 1droA11 LEU 87 HB2 0.09 0.02 0.13 -0.04 1.64 1.85 1droA11 LEU 87 HB3 0.09 0.06 0.15 -0.04 1.64 1.90 1droA11 LEU 87 HG 0.06 0.03 0.12 -0.04 1.64 1.80 1droA11 LEU 87 HD13 0.23 -0.04 -0.09 -0.04 0.93 0.99 1droA11 LEU 87 HD23 0.12 -0.06 -0.33 -0.04 0.89 0.57 1droA11 ARG 88 H 0.06 0.43 0.36 -0.55 8.46 8.75 1droA11 ARG 88 HA 0.03 0.16 0.72 -0.75 4.34 4.49 1droA11 ARG 88 HB2 0.03 0.03 -0.27 -0.04 1.90 1.65 1droA11 ARG 88 HB3 -0.00 -0.01 -0.18 -0.04 1.80 1.57 1droA11 ARG 88 HG2 -0.02 0.01 -0.04 -0.04 1.67 1.58 1droA11 ARG 88 HG3 0.06 0.06 -0.57 -0.04 1.67 1.19 1droA11 ARG 88 HD2 0.05 -0.04 -0.16 -0.04 3.22 3.03 1droA11 ARG 88 HD3 0.04 -0.01 -0.22 -0.04 3.22 2.99 1droA11 VAL 89 H 0.02 0.25 -0.07 -0.55 8.24 7.89 1droA11 VAL 89 HA 0.01 0.17 0.83 -0.75 4.13 4.38 1droA11 VAL 89 HB 0.09 0.11 0.18 -0.04 2.12 2.45 1droA11 VAL 89 HG13 0.24 -0.05 -0.03 -0.04 0.97 1.08 1droA11 VAL 89 HG23 0.03 -0.01 -0.01 -0.04 0.95 0.92 1droA11 LYS 90 H -0.04 0.20 -0.19 -0.55 8.42 7.83 1droA11 LYS 90 HA -0.14 -0.03 0.44 -0.75 4.32 3.84 1droA11 LYS 90 HB2 -0.05 -0.04 -0.07 -0.04 1.87 1.67 1droA11 LYS 90 HB3 -0.05 -0.01 0.01 -0.04 1.79 1.70 1droA11 LYS 90 HG2 -0.05 0.01 -0.09 -0.04 1.46 1.29 1droA11 LYS 90 HG3 -0.07 0.21 -0.20 -0.04 1.46 1.36 1droA11 LYS 90 HD2 -0.06 -0.09 -0.04 -0.04 1.69 1.46 1droA11 LYS 90 HD3 -0.05 -0.02 -0.06 -0.04 1.68 1.52 1droA11 LYS 90 HE2 -0.04 0.02 -0.04 -0.04 2.99 2.89 1droA11 LYS 90 HE3 -0.05 0.13 0.02 -0.04 2.99 3.05 1droA11 LEU 91 H -0.22 0.12 -0.02 -0.55 8.37 7.70 1droA11 LEU 91 HA -0.15 0.11 0.42 -0.75 4.35 3.97 1droA11 LEU 91 HB2 -0.28 -0.03 -0.33 -0.04 1.64 0.96 1droA11 LEU 91 HB3 -0.19 -0.29 0.09 -0.04 1.64 1.21 1droA11 LEU 91 HG -1.01 0.20 0.08 -0.04 1.64 0.87 1droA11 LEU 91 HD13 -0.39 -0.03 0.04 -0.04 0.93 0.52 1droA11 LEU 91 HD23 -0.19 0.01 0.01 -0.04 0.89 0.67 1droA11 ALA 92 H -0.08 0.14 0.16 -0.55 8.40 8.08 1droA11 ALA 92 HA -0.04 0.24 0.75 -0.75 4.34 4.54 1droA11 ALA 92 HB3 -0.02 0.03 0.05 -0.04 1.41 1.43 1droA11 ASN 93 H -0.06 0.02 0.06 -0.55 8.53 8.00 1droA11 ASN 93 HA -0.01 0.18 0.57 -0.75 4.76 4.75 1droA11 ASN 93 HB2 0.02 0.05 0.10 -0.04 2.88 3.00 1droA11 ASN 93 HB3 -0.00 0.04 0.12 -0.04 2.79 2.91 1droA11 ASN 93 HD21 0.06 0.04 0.05 -0.04 7.03 7.13 1droA11 ASN 93 HD22 -0.21 0.10 0.03 -0.04 7.74 7.62 1droA11 GLY 94 H -0.09 -0.02 -0.55 -0.55 8.43 7.22 1droA11 GLY 94 HA2 -0.03 0.12 0.12 -0.51 4.01 3.70 1droA11 GLY 94 HA3 -0.01 0.22 0.73 -0.51 4.01 4.44 1droA11 ALA 95 H -0.05 0.17 -0.31 -0.55 8.40 7.66 1droA11 ALA 95 HA 0.02 -0.12 0.32 -0.75 4.34 3.81 1droA11 ALA 95 HB3 0.01 0.08 0.07 -0.04 1.41 1.53 1droA11 LEU 96 H 0.01 0.18 0.23 -0.55 8.37 8.24 1droA11 LEU 96 HA -0.47 0.18 0.70 -0.75 4.35 4.00 1droA11 LEU 96 HB2 -0.09 -0.06 -0.22 -0.04 1.64 1.23 1droA11 LEU 96 HB3 -0.10 -0.04 0.04 -0.04 1.64 1.50 1droA11 LEU 96 HG 0.22 -0.01 -0.06 -0.04 1.64 1.75 1droA11 LEU 96 HD13 -0.09 -0.01 -0.13 -0.04 0.93 0.66 1droA11 LEU 96 HD23 0.05 0.03 0.06 -0.04 0.89 0.99 1droA11 PHE 97 H -0.34 0.48 0.17 -0.55 8.34 8.09 1droA11 PHE 97 HA -0.02 0.36 0.96 -0.75 4.62 5.17 1droA11 PHE 97 HB2 0.03 -0.06 0.07 -0.04 3.15 3.15 1droA11 PHE 97 HB3 0.08 -0.02 -0.10 -0.04 3.06 2.98 1droA11 PHE 97 HD2 0.10 -0.08 -0.16 -0.04 7.28 7.10 1droA11 PHE 97 HE2 -0.23 0.11 -0.06 -0.04 7.38 7.16 1droA11 PHE 97 HZ -0.64 -0.07 -0.04 -0.04 7.32 6.53 1droA11 LEU 98 H -0.03 0.49 0.09 -0.55 8.37 8.37 1droA11 LEU 98 HA -0.03 0.20 0.94 -0.75 4.35 4.71 1droA11 LEU 98 HB2 -0.84 -0.06 0.03 -0.04 1.64 0.74 1droA11 LEU 98 HB3 -0.14 0.08 0.15 -0.04 1.64 1.68 1droA11 LEU 98 HG -0.06 0.09 -0.00 -0.04 1.64 1.62 1droA11 LEU 98 HD13 -0.08 -0.01 -0.08 -0.04 0.93 0.72 1droA11 LEU 98 HD23 -0.03 -0.08 -0.29 -0.04 0.89 0.45 1droA11 LEU 99 H 0.02 0.51 0.23 -0.55 8.37 8.58 1droA11 LEU 99 HA -0.14 0.23 1.00 -0.75 4.35 4.68 1droA11 LEU 99 HB2 -0.17 -0.07 0.00 -0.04 1.64 1.36 1droA11 LEU 99 HB3 -0.61 0.03 -0.11 -0.04 1.64 0.91 1droA11 LEU 99 HG 0.01 -0.07 -0.28 -0.04 1.64 1.26 1droA11 LEU 99 HD13 0.07 -0.01 -0.25 -0.04 0.93 0.70 1droA11 LEU 99 HD23 -0.05 0.01 -0.93 -0.04 0.89 -0.12 1droA11 GLN 100 H 0.14 0.69 0.19 -0.55 8.47 8.93 1droA11 GLN 100 HA 0.14 0.23 1.10 -0.75 4.36 5.07 1droA11 GLN 100 HB2 0.41 -0.08 -0.03 -0.04 2.15 2.42 1droA11 GLN 100 HB3 0.20 -0.07 0.21 -0.04 2.02 2.32 1droA11 GLN 100 HG2 0.03 0.05 0.01 -0.04 2.40 2.45 1droA11 GLN 100 HG3 0.08 0.16 0.03 -0.04 2.39 2.63 1droA11 GLN 100 HE21 -0.24 0.01 -0.01 -0.04 6.97 6.69 1droA11 GLN 100 HE22 -0.09 -0.04 0.01 -0.04 7.69 7.52 1droA11 ALA 101 H 0.05 0.22 0.00 -0.55 8.40 8.13 1droA11 ALA 101 HA 0.02 0.10 0.34 -0.75 4.34 4.05 1droA11 ALA 101 HB3 0.17 -0.05 -0.06 -0.04 1.41 1.43 1droA11 HIS 102 H 0.20 -0.04 0.06 -0.55 8.41 8.09 1droA11 HIS 102 HA 0.00 0.27 0.60 -0.75 4.63 4.75 1droA11 HIS 102 HB2 -0.04 -0.08 0.19 -0.04 3.26 3.29 1droA11 HIS 102 HB3 -0.02 -0.02 0.12 -0.04 3.20 3.24 1droA11 HIS 102 HD2 -0.02 -0.04 0.04 -0.04 6.97 6.90 1droA11 HIS 102 HE1 0.10 0.03 0.06 -0.04 7.75 7.90 1droA11 ASP 103 H 0.15 -0.11 0.11 -0.55 8.40 8.00 1droA11 ASP 103 HA 0.03 0.33 0.62 -0.75 4.63 4.85 1droA11 ASP 103 HB2 0.06 -0.27 0.30 -0.04 2.71 2.77 1droA11 ASP 103 HB3 0.04 0.04 0.15 -0.04 2.70 2.90 1droA11 ASP 104 H 0.08 -0.25 0.24 -0.55 8.40 7.92 1droA11 ASP 104 HA 0.09 0.08 0.41 -0.75 4.63 4.46 1droA11 ASP 104 HB2 0.07 0.28 0.27 -0.04 2.71 3.29 1droA11 ASP 104 HB3 0.05 -0.03 -0.43 -0.04 2.70 2.24 1droA11 THR 105 H 0.06 0.09 0.23 -0.55 8.28 8.11 1droA11 THR 105 HA 0.05 0.27 0.83 -0.75 4.39 4.79 1droA11 THR 105 HB 0.03 -0.05 0.16 -0.04 4.32 4.42 1droA11 THR 105 HG23 0.02 0.04 -0.01 -0.04 1.22 1.23 1droA11 GLU 106 H 0.07 -0.16 0.12 -0.55 8.60 8.09 1droA11 GLU 106 HA 0.04 0.28 0.69 -0.75 4.29 4.54 1droA11 GLU 106 HB2 -0.14 0.20 0.07 -0.04 2.09 2.18 1droA11 GLU 106 HB3 0.01 -0.05 0.15 -0.04 1.99 2.06 1droA11 GLU 106 HG2 0.16 -0.28 -0.04 -0.04 2.34 2.14 1droA11 GLU 106 HG3 0.35 0.07 -0.47 -0.04 2.34 2.25 1droA11 MET 107 H 0.15 -0.21 -0.19 -0.55 8.47 7.67 1droA11 MET 107 HA 0.32 0.11 0.38 -0.75 4.52 4.58 1droA11 MET 107 HB2 0.14 -0.10 -0.17 -0.04 2.15 1.98 1droA11 MET 107 HB3 0.12 0.10 0.00 -0.04 2.03 2.21 1droA11 MET 107 HG2 0.12 0.01 -0.15 -0.04 2.63 2.57 1droA11 MET 107 HG3 0.11 -0.03 -0.08 -0.04 2.56 2.53 1droA11 MET 107 HE3 0.06 -0.02 -0.44 -0.04 2.10 1.67 1droA11 SER 108 H 0.13 0.26 -0.32 -0.55 8.46 7.98 1droA11 SER 108 HA 0.12 0.12 0.46 -0.75 4.49 4.44 1droA11 SER 108 HB2 0.07 0.04 0.08 -0.04 3.95 4.10 1droA11 SER 108 HB3 0.06 0.03 0.01 -0.04 3.93 3.99 1droA11 GLN 109 H 0.13 0.16 -0.49 -0.55 8.47 7.73 1droA11 GLN 109 HA 0.07 0.05 0.33 -0.75 4.36 4.05 1droA11 GLN 109 HB2 0.13 -0.02 0.25 -0.04 2.15 2.47 1droA11 GLN 109 HB3 0.14 0.02 0.01 -0.04 2.02 2.15 1droA11 GLN 109 HG2 0.01 -0.01 0.05 -0.04 2.40 2.40 1droA11 GLN 109 HG3 0.04 -0.03 0.08 -0.04 2.39 2.45 1droA11 GLN 109 HE21 0.01 -0.00 0.02 -0.04 6.97 6.95 1droA11 GLN 109 HE22 0.01 -0.03 0.00 -0.04 7.69 7.63 1droA11 TRP 110 H 0.38 0.43 -0.60 -0.55 7.97 7.63 1droA11 TRP 110 HA 0.47 0.04 0.55 -0.75 4.62 4.92 1droA11 TRP 110 HB2 0.09 0.22 0.15 -0.04 3.23 3.64 1droA11 TRP 110 HB3 0.11 -0.03 -0.11 -0.04 3.23 3.15 1droA11 TRP 110 HD1 -0.06 -0.10 -0.29 -0.04 7.22 6.73 1droA11 TRP 110 HE1 -0.20 -0.09 -0.15 -0.04 10.20 9.72 1droA11 TRP 110 HE3 0.14 -0.05 -0.04 -0.04 7.59 7.60 1droA11 TRP 110 HZ2 -0.12 -0.11 -0.18 -0.04 7.44 7.00 1droA11 TRP 110 HZ3 0.07 0.25 -0.17 -0.04 7.13 7.24 1droA11 TRP 110 HH2 0.01 0.03 -0.30 -0.04 7.19 6.88 1droA11 VAL 111 H 0.31 0.39 -0.23 -0.55 8.24 8.16 1droA11 VAL 111 HA 0.19 0.01 0.36 -0.75 4.13 3.93 1droA11 VAL 111 HB 0.15 0.05 0.17 -0.04 2.12 2.44 1droA11 VAL 111 HG13 0.08 0.07 -0.05 -0.04 0.97 1.02 1droA11 VAL 111 HG23 0.09 -0.02 0.06 -0.04 0.95 1.03 1droA11 THR 112 H 0.13 0.48 -0.26 -0.55 8.28 8.09 1droA11 THR 112 HA 0.05 0.05 0.34 -0.75 4.39 4.07 1droA11 THR 112 HB 0.01 0.00 0.01 -0.04 4.32 4.30 1droA11 THR 112 HG23 0.05 0.12 -0.22 -0.04 1.22 1.13 1droA11 SER 113 H 0.03 0.57 -0.19 -0.55 8.46 8.32 1droA11 SER 113 HA -0.05 0.07 0.53 -0.75 4.49 4.29 1droA11 SER 113 HB2 -0.30 0.22 0.10 -0.04 3.95 3.93 1droA11 SER 113 HB3 -0.02 -0.10 -0.03 -0.04 3.93 3.74 1droA11 LEU 114 H 0.17 0.71 -0.06 -0.55 8.37 8.65 1droA11 LEU 114 HA 0.14 -0.32 0.50 -0.75 4.35 3.92 1droA11 LEU 114 HB2 0.18 0.10 0.13 -0.04 1.64 2.01 1droA11 LEU 114 HB3 0.16 0.01 0.03 -0.04 1.64 1.80 1droA11 LEU 114 HG 0.40 0.11 -0.18 -0.04 1.64 1.93 1droA11 LEU 114 HD13 0.21 -0.00 -0.18 -0.04 0.93 0.92 1droA11 LEU 114 HD23 0.36 -0.23 0.10 -0.04 0.89 1.08 1droA11 LYS 115 H 0.08 0.22 -0.90 -0.55 8.42 7.26 1droA11 LYS 115 HA 0.05 0.01 0.48 -0.75 4.32 4.11 1droA11 LYS 115 HB2 0.05 0.11 0.19 -0.04 1.87 2.18 1droA11 LYS 115 HB3 0.03 0.02 0.18 -0.04 1.79 1.97 1droA11 LYS 115 HG2 0.03 0.01 -0.08 -0.04 1.46 1.37 1droA11 LYS 115 HG3 0.04 -0.04 0.00 -0.04 1.46 1.42 1droA11 LYS 115 HD2 0.03 -0.03 -0.04 -0.04 1.69 1.60 1droA11 LYS 115 HD3 0.04 -0.03 -0.08 -0.04 1.68 1.57 1droA11 LYS 115 HE2 0.02 0.03 0.01 -0.04 2.99 3.02 1droA11 LYS 115 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 1droA11 ALA 116 H 0.02 0.45 0.10 -0.55 8.40 8.42 1droA11 ALA 116 HA 0.02 0.07 0.36 -0.75 4.34 4.03 1droA11 ALA 116 HB3 -0.00 -0.03 0.12 -0.04 1.41 1.45 1droA11 GLN 117 H 0.04 0.29 -0.66 -0.55 8.47 7.59 1droA11 GLN 117 HA 0.03 0.01 0.39 -0.75 4.36 4.04 1droA11 GLN 117 HB2 0.08 0.11 0.14 -0.04 2.15 2.43 1droA11 GLN 117 HB3 0.08 -0.17 0.01 -0.04 2.02 1.90 1droA11 GLN 117 HG2 0.07 -0.16 -0.04 -0.04 2.40 2.22 1droA11 GLN 117 HG3 0.05 -0.09 0.03 -0.04 2.39 2.34 1droA11 GLN 117 HE21 -0.01 0.07 -0.00 -0.04 6.97 6.99 1droA11 GLN 117 HE22 0.02 0.06 -0.00 -0.04 7.69 7.72 1droA11 SER 118 H 0.07 0.29 -0.06 -0.55 8.46 8.21 1droA11 SER 118 HA 0.07 0.13 0.14 -0.75 4.49 4.07 1droA11 SER 118 HB2 0.06 0.17 0.13 -0.04 3.95 4.27 1droA11 SER 118 HB3 0.03 0.12 -0.07 -0.04 3.93 3.97 1droA11 ASP 119 H 0.03 0.11 -0.11 -0.55 8.40 7.88 1droA11 ASP 119 HA 0.02 0.04 0.46 -0.75 4.63 4.39 1droA11 ASP 119 HB2 0.01 0.09 0.02 -0.04 2.71 2.79 1droA11 ASP 119 HB3 0.02 -0.07 0.14 -0.04 2.70 2.74 1droA11 SER 120 H 0.02 0.23 0.07 -0.55 8.46 8.24 1droA11 SER 120 HA 0.01 -0.02 0.37 -0.75 4.49 4.10 1droA11 SER 120 HB2 0.01 0.12 0.00 -0.04 3.95 4.04 1droA11 SER 120 HB3 0.01 -0.09 0.18 -0.04 3.93 3.99 1droA11 THR 121 H 0.01 0.11 0.24 -0.55 8.28 8.09 1droA11 THR 121 HA 0.01 0.31 0.55 -0.75 4.39 4.50 1droA11 THR 121 HB 0.00 -0.17 0.14 -0.04 4.32 4.25 1droA11 THR 121 HG23 0.01 0.05 -0.09 -0.04 1.22 1.15 1droA11 ALA 122 H 0.00 0.18 0.08 -0.55 8.40 8.12 1droA11 ALA 122 HA 0.00 0.02 0.22 -0.75 4.34 3.83 1droA11 ALA 122 HB3 0.00 0.03 0.02 -0.04 1.41 1.42