============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TRP 6 1.040 -0.574 -6.168 -11.175 -99.200 -91.000 TRP6 6 1.020 -2.812 -5.742 -11.780 -99.200 -91.000 PHE 18 1.000 -11.839 -9.181 7.248 -99.200 -91.000 TRP 20 1.040 -3.122 -11.561 2.334 -99.200 -91.000 TRP6 20 1.020 -3.229 -9.511 3.497 -99.200 -91.000 TYR 24 0.840 -0.645 -2.025 -13.059 -99.200 -91.000 PHE 34 1.000 -3.843 1.001 -4.240 -99.200 -91.000 TYR 35 0.840 -4.834 3.441 -11.909 -99.200 -91.000 TYR 47 0.840 -11.453 0.920 -5.832 -99.200 -91.000 PHE 56 1.000 -0.114 12.845 8.675 -99.200 -91.000 HIS 57 0.900 7.574 8.067 9.454 -99.200 -91.000 TYR 67 0.840 -7.642 -12.295 12.595 -99.200 -91.000 PHE 78 1.000 4.254 -2.045 0.835 -99.200 -91.000 TYR 82 0.840 -3.902 6.931 3.031 -99.200 -91.000 TRP 106 1.040 5.512 -1.644 -4.677 -99.200 -91.000 TRP6 106 1.020 3.822 -0.095 -5.221 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rovA17 SER 1 HA -0.04 -0.05 0.12 -0.75 4.49 3.76 2rovA17 SER 1 HB2 -0.04 0.01 -0.03 -0.04 3.95 3.85 2rovA17 SER 1 HB3 -0.06 -0.09 0.09 -0.04 3.93 3.83 2rovA17 ARG 2 H -0.09 0.06 0.03 -0.55 8.46 7.91 2rovA17 ARG 2 HA -0.12 0.24 0.88 -0.75 4.34 4.58 2rovA17 ARG 2 HB2 -0.14 0.06 0.17 -0.04 1.90 1.95 2rovA17 ARG 2 HB3 -0.09 0.00 -0.02 -0.04 1.80 1.65 2rovA17 ARG 2 HG2 -0.12 -0.08 -0.23 -0.04 1.67 1.21 2rovA17 ARG 2 HG3 -0.09 0.19 -0.14 -0.04 1.67 1.59 2rovA17 ARG 2 HD2 -0.06 -0.12 -0.12 -0.04 3.22 2.88 2rovA17 ARG 2 HD3 -0.06 -0.01 -0.09 -0.04 3.22 3.02 2rovA17 LEU 3 H -0.24 0.18 0.11 -0.55 8.37 7.87 2rovA17 LEU 3 HA -0.49 0.02 0.38 -0.75 4.35 3.50 2rovA17 LEU 3 HB2 -0.44 0.03 0.14 -0.04 1.64 1.33 2rovA17 LEU 3 HB3 -0.58 -0.01 0.24 -0.04 1.64 1.25 2rovA17 LEU 3 HG -2.60 -0.00 -0.13 -0.04 1.64 -1.14 2rovA17 LEU 3 HD13 -0.81 0.00 -0.10 -0.04 0.93 -0.02 2rovA17 LEU 3 HD23 -0.50 0.01 0.08 -0.04 0.89 0.43 2rovA17 GLU 4 H -0.29 0.22 0.41 -0.55 8.60 8.39 2rovA17 GLU 4 HA -0.15 0.36 1.09 -0.75 4.29 4.84 2rovA17 GLU 4 HB2 -0.44 -0.07 0.06 -0.04 2.09 1.61 2rovA17 GLU 4 HB3 -0.23 -0.05 -0.14 -0.04 1.99 1.53 2rovA17 GLU 4 HG2 -0.12 0.17 0.05 -0.04 2.34 2.39 2rovA17 GLU 4 HG3 -0.09 -0.05 0.01 -0.04 2.34 2.16 2rovA17 GLY 5 H -0.35 0.50 0.27 -0.55 8.43 8.30 2rovA17 GLY 5 HA2 0.13 0.00 0.29 -0.51 4.01 3.92 2rovA17 GLY 5 HA3 0.30 0.10 0.66 -0.51 4.01 4.56 2rovA17 TRP 6 H 0.41 0.18 0.14 -0.55 7.97 8.16 2rovA17 TRP 6 HA 0.06 0.40 0.94 -0.75 4.62 5.28 2rovA17 TRP 6 HB2 0.08 -0.03 0.04 -0.04 3.23 3.27 2rovA17 TRP 6 HB3 0.07 -0.01 -0.26 -0.04 3.23 2.99 2rovA17 TRP 6 HD1 0.19 -0.01 -0.06 -0.04 7.22 7.30 2rovA17 TRP 6 HE1 0.01 0.02 -0.10 -0.04 10.20 10.10 2rovA17 TRP 6 HE3 0.10 0.09 -0.50 -0.04 7.59 7.23 2rovA17 TRP 6 HZ2 -0.48 -0.02 -0.07 -0.04 7.44 6.83 2rovA17 TRP 6 HZ3 0.05 0.27 -0.09 -0.04 7.13 7.32 2rovA17 TRP 6 HH2 -0.14 -0.22 -0.03 -0.04 7.19 6.76 2rovA17 LEU 7 H -0.01 0.61 0.34 -0.55 8.37 8.76 2rovA17 LEU 7 HA -0.10 0.21 0.98 -0.75 4.35 4.67 2rovA17 LEU 7 HB2 -0.30 0.04 0.03 -0.04 1.64 1.37 2rovA17 LEU 7 HB3 -0.32 0.01 -0.05 -0.04 1.64 1.24 2rovA17 LEU 7 HG -0.82 -0.09 -0.45 -0.04 1.64 0.23 2rovA17 LEU 7 HD13 -1.91 0.02 -0.15 -0.04 0.93 -1.15 2rovA17 LEU 7 HD23 -0.51 0.01 -0.20 -0.04 0.89 0.15 2rovA17 SER 8 H -0.11 0.61 0.25 -0.55 8.46 8.67 2rovA17 SER 8 HA 0.14 0.26 0.31 -0.75 4.49 4.45 2rovA17 SER 8 HB2 -0.15 0.26 0.13 -0.04 3.95 4.15 2rovA17 SER 8 HB3 0.13 0.00 -0.10 -0.04 3.93 3.91 2rovA17 LEU 9 H 0.25 0.22 0.29 -0.55 8.37 8.58 2rovA17 LEU 9 HA 0.24 0.38 0.96 -0.75 4.35 5.17 2rovA17 LEU 9 HB2 0.15 -0.04 0.02 -0.04 1.64 1.72 2rovA17 LEU 9 HB3 0.10 0.06 0.04 -0.04 1.64 1.80 2rovA17 LEU 9 HG 0.13 0.13 -0.31 -0.04 1.64 1.55 2rovA17 LEU 9 HD13 0.28 0.04 -0.03 -0.04 0.93 1.18 2rovA17 LEU 9 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.76 2rovA17 PRO 10 HA -0.38 0.17 0.36 -0.51 4.44 4.08 2rovA17 PRO 10 HB2 -0.20 0.05 0.11 -0.04 2.28 2.20 2rovA17 PRO 10 HB3 -0.22 0.01 0.10 -0.04 2.02 1.87 2rovA17 PRO 10 HG2 -0.03 0.03 0.13 -0.04 2.03 2.12 2rovA17 PRO 10 HG3 -0.02 0.02 0.11 -0.04 2.03 2.10 2rovA17 PRO 10 HD2 0.10 0.13 0.26 -0.04 3.68 4.13 2rovA17 PRO 10 HD3 0.30 0.13 0.16 -0.04 3.65 4.19 2rovA17 VAL 11 H -0.13 0.23 0.05 -0.55 8.24 7.85 2rovA17 VAL 11 HA 0.04 0.18 0.45 -0.75 4.13 4.05 2rovA17 VAL 11 HB 0.03 0.07 -0.10 -0.04 2.12 2.08 2rovA17 VAL 11 HG13 -0.07 -0.04 -0.27 -0.04 0.97 0.55 2rovA17 VAL 11 HG23 0.02 0.03 -0.05 -0.04 0.95 0.91 2rovA17 ARG 12 H 0.02 0.19 -0.03 -0.55 8.46 8.09 2rovA17 ARG 12 HA -0.07 0.29 0.87 -0.75 4.34 4.68 2rovA17 ARG 12 HB2 0.05 -0.00 0.05 -0.04 1.90 1.95 2rovA17 ARG 12 HB3 -0.01 -0.01 -0.12 -0.04 1.80 1.62 2rovA17 ARG 12 HG2 0.37 0.07 -0.15 -0.04 1.67 1.91 2rovA17 ARG 12 HG3 0.31 0.06 -0.56 -0.04 1.67 1.44 2rovA17 ARG 12 HD2 0.19 0.03 -0.08 -0.04 3.22 3.31 2rovA17 ARG 12 HD3 0.10 -0.04 -0.07 -0.04 3.22 3.17 2rovA17 ASN 13 H -0.13 0.17 -0.04 -0.55 8.53 7.99 2rovA17 ASN 13 HA -0.05 0.08 0.36 -0.75 4.76 4.39 2rovA17 ASN 13 HB2 -0.13 -0.05 0.07 -0.04 2.88 2.74 2rovA17 ASN 13 HB3 -0.08 0.05 -0.04 -0.04 2.79 2.68 2rovA17 ASN 13 HD21 -0.09 -0.12 -0.07 -0.04 7.03 6.71 2rovA17 ASN 13 HD22 -0.06 0.03 -0.03 -0.04 7.74 7.64 2rovA17 ASN 14 H -0.16 -0.01 -0.07 -0.55 8.53 7.75 2rovA17 ASN 14 HA -0.06 0.30 0.95 -0.75 4.76 5.20 2rovA17 ASN 14 HB2 -0.08 0.04 0.01 -0.04 2.88 2.82 2rovA17 ASN 14 HB3 -0.07 0.08 0.01 -0.04 2.79 2.77 2rovA17 ASN 14 HD21 -0.09 0.09 -0.04 -0.04 7.03 6.95 2rovA17 ASN 14 HD22 -0.13 -0.00 0.06 -0.04 7.74 7.63 2rovA17 THR 15 H -0.21 -0.16 0.11 -0.55 8.28 7.48 2rovA17 THR 15 HA -0.09 0.15 0.32 -0.75 4.39 4.02 2rovA17 THR 15 HB -0.04 0.29 0.22 -0.04 4.32 4.75 2rovA17 THR 15 HG23 -0.06 -0.04 -0.21 -0.04 1.22 0.86 2rovA17 LYS 16 H -0.20 -0.01 0.17 -0.55 8.42 7.82 2rovA17 LYS 16 HA -0.19 0.26 0.78 -0.75 4.32 4.42 2rovA17 LYS 16 HB2 -0.10 -0.05 0.13 -0.04 1.87 1.80 2rovA17 LYS 16 HB3 -0.09 0.02 -0.03 -0.04 1.79 1.65 2rovA17 LYS 16 HG2 -0.00 0.01 0.03 -0.04 1.46 1.46 2rovA17 LYS 16 HG3 -0.00 0.08 0.04 -0.04 1.46 1.53 2rovA17 LYS 16 HD2 -0.03 -0.02 -0.00 -0.04 1.69 1.60 2rovA17 LYS 16 HD3 -0.01 0.03 -0.01 -0.04 1.68 1.65 2rovA17 LYS 16 HE2 -0.01 0.05 -0.07 -0.04 2.99 2.93 2rovA17 LYS 16 HE3 -0.05 -0.12 -0.17 -0.04 2.99 2.61 2rovA17 LYS 17 H -0.35 -0.18 0.13 -0.55 8.42 7.46 2rovA17 LYS 17 HA -0.34 0.20 0.72 -0.75 4.32 4.15 2rovA17 LYS 17 HB2 -0.18 -0.04 0.12 -0.04 1.87 1.73 2rovA17 LYS 17 HB3 -0.21 -0.08 -0.01 -0.04 1.79 1.45 2rovA17 LYS 17 HG2 -0.11 0.05 0.04 -0.04 1.46 1.41 2rovA17 LYS 17 HG3 -0.10 0.02 -0.00 -0.04 1.46 1.34 2rovA17 LYS 17 HD2 -0.20 -0.02 -0.10 -0.04 1.69 1.33 2rovA17 LYS 17 HD3 -0.12 0.09 -0.04 -0.04 1.68 1.57 2rovA17 LYS 17 HE2 -0.11 0.06 -0.12 -0.04 2.99 2.79 2rovA17 LYS 17 HE3 -0.12 -0.04 -0.10 -0.04 2.99 2.69 2rovA17 PHE 18 H -0.22 0.20 0.14 -0.55 8.34 7.91 2rovA17 PHE 18 HA -0.21 0.17 0.92 -0.75 4.62 4.75 2rovA17 PHE 18 HB2 -0.37 -0.10 0.12 -0.04 3.15 2.76 2rovA17 PHE 18 HB3 -0.28 0.19 -0.02 -0.04 3.06 2.91 2rovA17 PHE 18 HD2 -0.13 0.03 -0.06 -0.04 7.28 7.09 2rovA17 PHE 18 HE2 0.01 -0.02 -0.02 -0.04 7.38 7.31 2rovA17 PHE 18 HZ -0.00 -0.01 0.02 -0.04 7.32 7.29 2rovA17 GLY 19 H -0.19 0.04 -0.13 -0.55 8.43 7.61 2rovA17 GLY 19 HA2 -0.54 0.22 0.68 -0.51 4.01 3.85 2rovA17 GLY 19 HA3 -0.23 -0.03 0.34 -0.51 4.01 3.58 2rovA17 TRP 20 H -0.00 0.21 0.14 -0.55 7.97 7.77 2rovA17 TRP 20 HA 0.01 0.31 0.75 -0.75 4.62 4.94 2rovA17 TRP 20 HB2 0.00 -0.02 -0.03 -0.04 3.23 3.15 2rovA17 TRP 20 HB3 0.00 -0.04 -0.08 -0.04 3.23 3.07 2rovA17 TRP 20 HD1 -0.01 -0.01 -0.15 -0.04 7.22 7.01 2rovA17 TRP 20 HE1 -0.02 -0.10 -0.11 -0.04 10.20 9.93 2rovA17 TRP 20 HE3 -0.02 -0.07 -0.44 -0.04 7.59 7.02 2rovA17 TRP 20 HZ2 -0.04 -0.11 -0.13 -0.04 7.44 7.11 2rovA17 TRP 20 HZ3 -0.06 0.04 -0.22 -0.04 7.13 6.85 2rovA17 TRP 20 HH2 -0.06 0.01 -0.16 -0.04 7.19 6.94 2rovA17 VAL 21 H 0.29 0.25 0.21 -0.55 8.24 8.45 2rovA17 VAL 21 HA 0.12 0.13 0.87 -0.75 4.13 4.50 2rovA17 VAL 21 HB 0.08 -0.01 -0.09 -0.04 2.12 2.06 2rovA17 VAL 21 HG13 0.11 0.04 0.05 -0.04 0.97 1.14 2rovA17 VAL 21 HG23 0.09 0.01 -0.07 -0.04 0.95 0.93 2rovA17 LYS 22 H 0.11 0.12 0.06 -0.55 8.42 8.15 2rovA17 LYS 22 HA 0.17 0.40 0.16 -0.75 4.32 4.30 2rovA17 LYS 22 HB2 0.33 -0.06 -0.34 -0.04 1.87 1.76 2rovA17 LYS 22 HB3 0.12 -0.02 -0.18 -0.04 1.79 1.67 2rovA17 LYS 22 HG2 -0.02 0.01 -0.05 -0.04 1.46 1.36 2rovA17 LYS 22 HG3 0.02 -0.04 0.07 -0.04 1.46 1.47 2rovA17 LYS 22 HD2 -0.06 0.00 0.05 -0.04 1.69 1.64 2rovA17 LYS 22 HD3 0.48 0.03 -0.47 -0.04 1.68 1.68 2rovA17 LYS 22 HE2 -2.03 -0.02 -0.08 -0.04 2.99 0.82 2rovA17 LYS 22 HE3 -0.76 -0.00 -0.07 -0.04 2.99 2.11 2rovA17 LYS 23 H 0.23 0.71 0.45 -0.55 8.42 9.26 2rovA17 LYS 23 HA 0.52 0.15 0.97 -0.75 4.32 5.21 2rovA17 LYS 23 HB2 0.29 -0.03 0.08 -0.04 1.87 2.17 2rovA17 LYS 23 HB3 0.23 0.27 0.18 -0.04 1.79 2.43 2rovA17 LYS 23 HG2 0.22 0.04 -0.44 -0.04 1.46 1.24 2rovA17 LYS 23 HG3 0.23 -0.02 -0.05 -0.04 1.46 1.58 2rovA17 LYS 23 HD2 0.12 -0.05 0.08 -0.04 1.69 1.80 2rovA17 LYS 23 HD3 0.17 0.07 -0.01 -0.04 1.68 1.87 2rovA17 LYS 23 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.89 2rovA17 LYS 23 HE3 0.07 0.01 -0.07 -0.04 2.99 2.95 2rovA17 TYR 24 H -0.02 0.12 -0.01 -0.55 8.29 7.83 2rovA17 TYR 24 HA -1.21 0.28 0.56 -0.75 4.56 3.43 2rovA17 TYR 24 HB2 -1.59 -0.08 -0.12 -0.04 3.06 1.23 2rovA17 TYR 24 HB3 -0.45 -0.10 -0.00 -0.04 2.98 2.38 2rovA17 TYR 24 HD2 -1.75 -0.02 -0.22 -0.04 7.15 5.12 2rovA17 TYR 24 HE2 -0.26 -0.01 -0.11 -0.04 6.85 6.43 2rovA17 VAL 25 H -0.47 0.64 0.55 -0.55 8.24 8.41 2rovA17 VAL 25 HA -0.60 0.14 1.02 -0.75 4.13 3.94 2rovA17 VAL 25 HB -0.35 -0.07 0.03 -0.04 2.12 1.69 2rovA17 VAL 25 HG13 -0.33 0.02 -0.10 -0.04 0.97 0.53 2rovA17 VAL 25 HG23 -0.94 0.01 -0.03 -0.04 0.95 -0.05 2rovA17 ILE 26 H -0.08 0.60 0.22 -0.55 8.25 8.45 2rovA17 ILE 26 HA -0.12 0.25 1.09 -0.75 4.18 4.64 2rovA17 ILE 26 HB 0.02 -0.05 0.05 -0.04 1.89 1.88 2rovA17 ILE 26 HG12 -0.69 0.01 -0.30 -0.04 1.49 0.47 2rovA17 ILE 26 HG13 -0.37 -0.01 -0.42 -0.04 1.21 0.36 2rovA17 ILE 26 HG23 -0.14 0.02 -0.20 -0.04 0.93 0.57 2rovA17 ILE 26 HD13 -0.34 -0.00 -0.13 -0.04 0.88 0.36 2rovA17 VAL 27 H -0.18 0.88 0.22 -0.55 8.24 8.62 2rovA17 VAL 27 HA 0.03 -0.01 0.95 -0.75 4.13 4.34 2rovA17 VAL 27 HB -0.20 -0.06 0.25 -0.04 2.12 2.06 2rovA17 VAL 27 HG13 0.00 0.04 -0.03 -0.04 0.97 0.95 2rovA17 VAL 27 HG23 0.05 0.02 -0.02 -0.04 0.95 0.96 2rovA17 SER 28 H -0.00 0.16 0.21 -0.55 8.46 8.28 2rovA17 SER 28 HA -0.04 0.05 0.53 -0.75 4.49 4.28 2rovA17 SER 28 HB2 -0.00 -0.02 -0.04 -0.04 3.95 3.85 2rovA17 SER 28 HB3 -0.00 -0.02 -0.11 -0.04 3.93 3.76 2rovA17 SER 29 H -0.03 0.10 0.11 -0.55 8.46 8.08 2rovA17 SER 29 HA -0.03 0.05 0.42 -0.75 4.49 4.17 2rovA17 SER 29 HB2 -0.02 0.05 0.03 -0.04 3.95 3.96 2rovA17 SER 29 HB3 -0.03 0.03 0.12 -0.04 3.93 4.01 2rovA17 LYS 30 H -0.02 0.20 0.28 -0.55 8.42 8.33 2rovA17 LYS 30 HA -0.01 0.03 0.36 -0.75 4.32 3.94 2rovA17 LYS 30 HB2 -0.02 0.23 0.19 -0.04 1.87 2.23 2rovA17 LYS 30 HB3 -0.02 -0.09 0.23 -0.04 1.79 1.88 2rovA17 LYS 30 HG2 -0.02 0.00 -0.09 -0.04 1.46 1.31 2rovA17 LYS 30 HG3 -0.02 0.01 -0.19 -0.04 1.46 1.22 2rovA17 LYS 30 HD2 -0.02 -0.06 0.06 -0.04 1.69 1.63 2rovA17 LYS 30 HD3 -0.02 0.12 0.04 -0.04 1.68 1.78 2rovA17 LYS 30 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 2rovA17 LYS 30 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.91 2rovA17 LYS 31 H -0.01 0.75 -0.09 -0.55 8.42 8.51 2rovA17 LYS 31 HA -0.01 -0.08 0.66 -0.75 4.32 4.13 2rovA17 LYS 31 HB2 -0.01 0.16 -0.33 -0.04 1.87 1.65 2rovA17 LYS 31 HB3 -0.00 -0.09 -0.25 -0.04 1.79 1.40 2rovA17 LYS 31 HG2 -0.00 -0.02 -0.12 -0.04 1.46 1.28 2rovA17 LYS 31 HG3 -0.00 0.01 -0.08 -0.04 1.46 1.35 2rovA17 LYS 31 HD2 -0.03 -0.00 -0.12 -0.04 1.69 1.50 2rovA17 LYS 31 HD3 -0.02 0.02 0.13 -0.04 1.68 1.76 2rovA17 LYS 31 HE2 -0.01 0.04 -0.03 -0.04 2.99 2.94 2rovA17 LYS 31 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.87 2rovA17 ILE 32 H -0.00 0.65 0.34 -0.55 8.25 8.68 2rovA17 ILE 32 HA 0.06 0.09 1.13 -0.75 4.18 4.71 2rovA17 ILE 32 HB 0.04 -0.13 0.10 -0.04 1.89 1.86 2rovA17 ILE 32 HG12 0.08 0.08 -0.23 -0.04 1.49 1.38 2rovA17 ILE 32 HG13 0.03 -0.11 -0.35 -0.04 1.21 0.73 2rovA17 ILE 32 HG23 0.23 0.03 -0.17 -0.04 0.93 0.98 2rovA17 ILE 32 HD13 0.11 -0.00 -0.27 -0.04 0.88 0.68 2rovA17 LEU 33 H 0.07 0.64 0.38 -0.55 8.37 8.91 2rovA17 LEU 33 HA -0.03 0.20 1.11 -0.75 4.35 4.87 2rovA17 LEU 33 HB2 0.22 0.05 0.16 -0.04 1.64 2.03 2rovA17 LEU 33 HB3 -0.02 -0.03 0.07 -0.04 1.64 1.62 2rovA17 LEU 33 HG 0.04 -0.12 -0.30 -0.04 1.64 1.23 2rovA17 LEU 33 HD13 0.10 0.01 -0.07 -0.04 0.93 0.93 2rovA17 LEU 33 HD23 0.06 0.01 -0.05 -0.04 0.89 0.87 2rovA17 PHE 34 H -0.24 0.41 0.34 -0.55 8.34 8.29 2rovA17 PHE 34 HA -0.03 0.15 1.02 -0.75 4.62 5.00 2rovA17 PHE 34 HB2 -0.08 0.15 -0.09 -0.04 3.15 3.10 2rovA17 PHE 34 HB3 0.03 -0.10 -0.08 -0.04 3.06 2.87 2rovA17 PHE 34 HD2 0.06 -0.01 -0.25 -0.04 7.28 7.04 2rovA17 PHE 34 HE2 0.03 -0.00 -0.14 -0.04 7.38 7.23 2rovA17 PHE 34 HZ -0.07 -0.00 -0.15 -0.04 7.32 7.06 2rovA17 TYR 35 H 0.03 0.70 0.27 -0.55 8.29 8.75 2rovA17 TYR 35 HA 0.18 0.03 0.95 -0.75 4.56 4.96 2rovA17 TYR 35 HB2 0.03 0.06 0.02 -0.04 3.06 3.14 2rovA17 TYR 35 HB3 0.08 -0.13 0.13 -0.04 2.98 3.02 2rovA17 TYR 35 HD2 -0.02 0.14 -0.26 -0.04 7.15 6.97 2rovA17 TYR 35 HE2 -0.01 0.05 -0.14 -0.04 6.85 6.71 2rovA17 ASP 36 H 0.22 0.10 0.25 -0.55 8.40 8.42 2rovA17 ASP 36 HA 0.18 0.22 0.97 -0.75 4.63 5.24 2rovA17 ASP 36 HB2 0.03 0.04 0.11 -0.04 2.71 2.86 2rovA17 ASP 36 HB3 -0.14 0.07 0.03 -0.04 2.70 2.63 2rovA17 SER 37 H 0.20 0.07 0.22 -0.55 8.46 8.41 2rovA17 SER 37 HA 0.47 0.22 0.56 -0.75 4.49 4.99 2rovA17 SER 37 HB2 0.12 -0.04 -0.03 -0.04 3.95 3.96 2rovA17 SER 37 HB3 0.12 -0.14 0.17 -0.04 3.93 4.04 2rovA17 GLU 38 H 0.14 0.26 0.17 -0.55 8.60 8.62 2rovA17 GLU 38 HA -0.10 0.14 0.47 -0.75 4.29 4.05 2rovA17 GLU 38 HB2 0.00 0.04 0.14 -0.04 2.09 2.22 2rovA17 GLU 38 HB3 0.00 0.04 0.04 -0.04 1.99 2.03 2rovA17 GLU 38 HG2 -0.03 0.03 -0.02 -0.04 2.34 2.28 2rovA17 GLU 38 HG3 -0.10 0.01 0.07 -0.04 2.34 2.27 2rovA17 GLN 39 H 0.05 0.07 -0.12 -0.55 8.47 7.93 2rovA17 GLN 39 HA 0.02 0.15 0.40 -0.75 4.36 4.18 2rovA17 GLN 39 HB2 0.04 0.11 -0.01 -0.04 2.15 2.25 2rovA17 GLN 39 HB3 0.03 0.04 0.08 -0.04 2.02 2.13 2rovA17 GLN 39 HG2 0.07 -0.29 0.02 -0.04 2.40 2.16 2rovA17 GLN 39 HG3 0.06 0.11 -0.08 -0.04 2.39 2.44 2rovA17 GLN 39 HE21 0.04 -0.13 0.06 -0.04 6.97 6.90 2rovA17 GLN 39 HE22 0.03 0.08 0.02 -0.04 7.69 7.78 2rovA17 ASP 40 H 0.09 0.02 -0.27 -0.55 8.40 7.68 2rovA17 ASP 40 HA 0.11 0.17 0.43 -0.75 4.63 4.58 2rovA17 ASP 40 HB2 0.17 -0.18 0.16 -0.04 2.71 2.83 2rovA17 ASP 40 HB3 0.25 0.14 0.02 -0.04 2.70 3.07 2rovA17 LYS 41 H 0.03 0.19 -0.35 -0.55 8.42 7.73 2rovA17 LYS 41 HA -0.27 0.07 0.39 -0.75 4.32 3.75 2rovA17 LYS 41 HB2 -0.22 0.04 0.14 -0.04 1.87 1.80 2rovA17 LYS 41 HB3 -0.18 0.08 0.03 -0.04 1.79 1.67 2rovA17 LYS 41 HG2 -2.40 -0.02 -0.04 -0.04 1.46 -1.04 2rovA17 LYS 41 HG3 -0.42 -0.02 -0.08 -0.04 1.46 0.91 2rovA17 LYS 41 HD2 -0.28 0.03 -0.18 -0.04 1.69 1.21 2rovA17 LYS 41 HD3 -0.53 0.01 -0.06 -0.04 1.68 1.06 2rovA17 LYS 41 HE2 -0.10 0.03 -0.09 -0.04 2.99 2.78 2rovA17 LYS 41 HE3 -0.13 -0.01 -0.09 -0.04 2.99 2.72 2rovA17 GLU 42 H -0.02 0.53 -0.07 -0.55 8.60 8.48 2rovA17 GLU 42 HA -0.02 0.08 0.45 -0.75 4.29 4.04 2rovA17 GLU 42 HB2 -0.00 -0.01 0.07 -0.04 2.09 2.11 2rovA17 GLU 42 HB3 -0.01 -0.03 0.11 -0.04 1.99 2.02 2rovA17 GLU 42 HG2 0.01 -0.03 0.13 -0.04 2.34 2.41 2rovA17 GLU 42 HG3 0.02 0.20 0.01 -0.04 2.34 2.53 2rovA17 GLN 43 H 0.04 0.17 -0.56 -0.55 8.47 7.58 2rovA17 GLN 43 HA 0.04 0.08 0.45 -0.75 4.36 4.17 2rovA17 GLN 43 HB2 0.07 0.07 0.16 -0.04 2.15 2.40 2rovA17 GLN 43 HB3 0.06 -0.00 -0.00 -0.04 2.02 2.04 2rovA17 GLN 43 HG2 0.04 -0.01 0.00 -0.04 2.40 2.39 2rovA17 GLN 43 HG3 0.04 -0.06 -0.00 -0.04 2.39 2.33 2rovA17 GLN 43 HE21 0.04 0.01 0.04 -0.04 6.97 7.03 2rovA17 GLN 43 HE22 0.03 -0.01 0.04 -0.04 7.69 7.70 2rovA17 SER 44 H 0.06 0.24 -0.75 -0.55 8.46 7.47 2rovA17 SER 44 HA 0.11 0.03 0.26 -0.75 4.49 4.14 2rovA17 SER 44 HB2 0.04 0.15 -0.37 -0.04 3.95 3.74 2rovA17 SER 44 HB3 0.05 -0.05 0.26 -0.04 3.93 4.15 2rovA17 ASN 45 H 0.17 0.30 -0.22 -0.55 8.53 8.24 2rovA17 ASN 45 HA 0.08 0.23 0.83 -0.75 4.76 5.14 2rovA17 ASN 45 HB2 0.09 0.01 -0.17 -0.04 2.88 2.76 2rovA17 ASN 45 HB3 0.11 -0.11 0.14 -0.04 2.79 2.88 2rovA17 ASN 45 HD21 0.05 0.23 -0.12 -0.04 7.03 7.15 2rovA17 ASN 45 HD22 0.03 -0.07 -0.01 -0.04 7.74 7.65 2rovA17 PRO 46 HA -0.58 -0.05 0.38 -0.51 4.44 3.69 2rovA17 PRO 46 HB2 -0.16 0.01 -0.04 -0.04 2.28 2.05 2rovA17 PRO 46 HB3 -0.58 -0.06 0.07 -0.04 2.02 1.41 2rovA17 PRO 46 HG2 0.01 0.05 -0.02 -0.04 2.03 2.03 2rovA17 PRO 46 HG3 0.19 0.00 -0.02 -0.04 2.03 2.16 2rovA17 PRO 46 HD2 0.04 0.16 -0.00 -0.04 3.68 3.83 2rovA17 PRO 46 HD3 0.16 0.06 -0.55 -0.04 3.65 3.28 2rovA17 TYR 47 H -0.03 0.13 0.47 -0.55 8.29 8.30 2rovA17 TYR 47 HA -0.01 0.05 0.40 -0.75 4.56 4.25 2rovA17 TYR 47 HB2 0.06 -0.15 0.14 -0.04 3.06 3.07 2rovA17 TYR 47 HB3 0.05 0.02 -0.13 -0.04 2.98 2.88 2rovA17 TYR 47 HD2 0.05 0.00 -0.10 -0.04 7.15 7.06 2rovA17 TYR 47 HE2 0.01 -0.00 -0.05 -0.04 6.85 6.76 2rovA17 MET 48 H -0.07 0.34 -0.18 -0.55 8.47 8.01 2rovA17 MET 48 HA -0.19 0.13 0.50 -0.75 4.52 4.20 2rovA17 MET 48 HB2 -0.24 -0.02 -0.42 -0.04 2.15 1.43 2rovA17 MET 48 HB3 -0.15 -0.06 -0.17 -0.04 2.03 1.61 2rovA17 MET 48 HG2 -0.21 -0.01 -0.01 -0.04 2.63 2.35 2rovA17 MET 48 HG3 -0.30 0.09 0.07 -0.04 2.56 2.38 2rovA17 MET 48 HE3 -0.38 -0.01 -0.22 -0.04 2.10 1.45 2rovA17 VAL 49 H -0.13 0.24 0.11 -0.55 8.24 7.91 2rovA17 VAL 49 HA -0.04 0.31 1.08 -0.75 4.13 4.71 2rovA17 VAL 49 HB -0.08 -0.04 -0.08 -0.04 2.12 1.88 2rovA17 VAL 49 HG13 -0.07 -0.01 0.03 -0.04 0.97 0.88 2rovA17 VAL 49 HG23 -0.04 -0.00 -0.06 -0.04 0.95 0.81 2rovA17 LEU 50 H -0.04 0.65 0.29 -0.55 8.37 8.72 2rovA17 LEU 50 HA -0.18 0.21 0.92 -0.75 4.35 4.54 2rovA17 LEU 50 HB2 -0.14 -0.03 -0.17 -0.04 1.64 1.27 2rovA17 LEU 50 HB3 -0.44 0.03 -0.06 -0.04 1.64 1.13 2rovA17 LEU 50 HG -0.27 -0.05 -0.63 -0.04 1.64 0.64 2rovA17 LEU 50 HD13 -0.03 0.00 -0.25 -0.04 0.93 0.61 2rovA17 LEU 50 HD23 -1.13 0.01 -0.21 -0.04 0.89 -0.48 2rovA17 ASP 51 H -0.12 0.22 0.11 -0.55 8.40 8.06 2rovA17 ASP 51 HA -0.04 0.14 0.77 -0.75 4.63 4.74 2rovA17 ASP 51 HB2 -0.07 0.01 0.18 -0.04 2.71 2.79 2rovA17 ASP 51 HB3 -0.05 -0.01 0.07 -0.04 2.70 2.68 2rovA17 ILE 52 H -0.01 0.25 -0.07 -0.55 8.25 7.86 2rovA17 ILE 52 HA 0.02 0.10 0.24 -0.75 4.18 3.78 2rovA17 ILE 52 HB -0.01 -0.03 -0.06 -0.04 1.89 1.75 2rovA17 ILE 52 HG12 0.03 0.03 -0.18 -0.04 1.49 1.33 2rovA17 ILE 52 HG13 0.00 -0.13 -0.25 -0.04 1.21 0.80 2rovA17 ILE 52 HG23 0.01 0.03 -0.25 -0.04 0.93 0.69 2rovA17 ILE 52 HD13 -0.00 0.08 0.05 -0.04 0.88 0.97 2rovA17 ASP 53 H -0.03 0.09 -0.23 -0.55 8.40 7.68 2rovA17 ASP 53 HA -0.04 0.08 0.46 -0.75 4.63 4.37 2rovA17 ASP 53 HB2 -0.03 0.02 0.12 -0.04 2.71 2.78 2rovA17 ASP 53 HB3 -0.04 -0.03 0.03 -0.04 2.70 2.62 2rovA17 LYS 54 H -0.07 0.07 -0.47 -0.55 8.42 7.40 2rovA17 LYS 54 HA -0.20 0.07 0.45 -0.75 4.32 3.89 2rovA17 LYS 54 HB2 -0.08 0.13 0.17 -0.04 1.87 2.04 2rovA17 LYS 54 HB3 -0.11 -0.10 0.08 -0.04 1.79 1.61 2rovA17 LYS 54 HG2 -0.10 0.02 0.04 -0.04 1.46 1.38 2rovA17 LYS 54 HG3 -0.07 -0.09 0.05 -0.04 1.46 1.31 2rovA17 LYS 54 HD2 -0.07 -0.07 0.07 -0.04 1.69 1.59 2rovA17 LYS 54 HD3 -0.05 0.16 0.10 -0.04 1.68 1.84 2rovA17 LYS 54 HE2 -0.03 -0.01 -0.04 -0.04 2.99 2.87 2rovA17 LYS 54 HE3 -0.04 -0.05 0.00 -0.04 2.99 2.86 2rovA17 LEU 55 H -0.06 0.21 -0.48 -0.55 8.37 7.48 2rovA17 LEU 55 HA 0.03 0.03 0.50 -0.75 4.35 4.15 2rovA17 LEU 55 HB2 0.01 0.14 0.03 -0.04 1.64 1.78 2rovA17 LEU 55 HB3 0.08 -0.10 -0.04 -0.04 1.64 1.54 2rovA17 LEU 55 HG 0.04 0.00 0.10 -0.04 1.64 1.74 2rovA17 LEU 55 HD13 0.11 -0.02 -0.10 -0.04 0.93 0.88 2rovA17 LEU 55 HD23 0.20 0.00 -0.23 -0.04 0.89 0.82 2rovA17 PHE 56 H 0.12 0.70 0.31 -0.55 8.34 8.92 2rovA17 PHE 56 HA -0.02 0.22 0.86 -0.75 4.62 4.93 2rovA17 PHE 56 HB2 0.03 -0.05 -0.04 -0.04 3.15 3.05 2rovA17 PHE 56 HB3 0.02 -0.04 -0.03 -0.04 3.06 2.97 2rovA17 PHE 56 HD2 0.00 -0.00 -0.10 -0.04 7.28 7.14 2rovA17 PHE 56 HE2 0.01 -0.08 0.01 -0.04 7.38 7.28 2rovA17 PHE 56 HZ 0.01 0.01 0.12 -0.04 7.32 7.42 2rovA17 HIS 57 H 0.21 0.15 0.18 -0.55 8.41 8.41 2rovA17 HIS 57 HA 0.09 0.10 0.40 -0.75 4.63 4.46 2rovA17 HIS 57 HB2 0.10 -0.02 -0.47 -0.04 3.26 2.82 2rovA17 HIS 57 HB3 0.06 -0.06 -0.13 -0.04 3.20 3.04 2rovA17 HIS 57 HD2 0.04 -0.08 -0.01 -0.04 6.97 6.88 2rovA17 HIS 57 HE1 0.04 0.04 0.04 -0.04 7.75 7.82 2rovA17 VAL 58 H 0.30 0.25 0.14 -0.55 8.24 8.38 2rovA17 VAL 58 HA 0.14 0.27 1.18 -0.75 4.13 4.97 2rovA17 VAL 58 HB 0.14 0.02 0.14 -0.04 2.12 2.38 2rovA17 VAL 58 HG13 0.22 0.00 -0.13 -0.04 0.97 1.02 2rovA17 VAL 58 HG23 0.17 -0.03 -0.22 -0.04 0.95 0.83 2rovA17 ARG 59 H 0.10 0.56 0.33 -0.55 8.46 8.89 2rovA17 ARG 59 HA 0.04 0.12 0.66 -0.75 4.34 4.41 2rovA17 ARG 59 HB2 -0.02 -0.03 -0.04 -0.04 1.90 1.77 2rovA17 ARG 59 HB3 -0.02 0.03 0.11 -0.04 1.80 1.87 2rovA17 ARG 59 HG2 -0.08 0.18 -0.00 -0.04 1.67 1.73 2rovA17 ARG 59 HG3 -0.13 -0.17 -0.73 -0.04 1.67 0.61 2rovA17 ARG 59 HD2 -0.44 -0.02 -0.10 -0.04 3.22 2.63 2rovA17 ARG 59 HD3 -0.13 -0.02 -0.07 -0.04 3.22 2.96 2rovA17 PRO 60 HA 0.14 0.02 0.61 -0.51 4.44 4.70 2rovA17 PRO 60 HB2 0.04 0.15 0.06 -0.04 2.28 2.49 2rovA17 PRO 60 HB3 0.06 0.02 0.12 -0.04 2.02 2.18 2rovA17 PRO 60 HG2 0.02 0.01 0.06 -0.04 2.03 2.08 2rovA17 PRO 60 HG3 0.02 0.02 0.08 -0.04 2.03 2.11 2rovA17 PRO 60 HD2 0.01 0.10 0.25 -0.04 3.68 4.00 2rovA17 PRO 60 HD3 0.03 0.12 0.17 -0.04 3.65 3.93 2rovA17 VAL 61 H 0.05 0.66 0.40 -0.55 8.24 8.80 2rovA17 VAL 61 HA 0.02 0.15 0.81 -0.75 4.13 4.37 2rovA17 VAL 61 HB 0.03 -0.15 0.14 -0.04 2.12 2.10 2rovA17 VAL 61 HG13 0.01 0.01 -0.20 -0.04 0.97 0.76 2rovA17 VAL 61 HG23 0.01 0.01 -0.13 -0.04 0.95 0.79 2rovA17 THR 62 H 0.03 0.09 0.17 -0.55 8.28 8.02 2rovA17 THR 62 HA 0.02 0.30 0.86 -0.75 4.39 4.82 2rovA17 THR 62 HB 0.02 -0.11 0.18 -0.04 4.32 4.37 2rovA17 THR 62 HG23 0.01 0.08 -0.22 -0.04 1.22 1.05 2rovA17 GLN 63 H 0.03 0.22 0.15 -0.55 8.47 8.33 2rovA17 GLN 63 HA 0.06 0.10 0.39 -0.75 4.36 4.15 2rovA17 GLN 63 HB2 0.04 -0.00 0.15 -0.04 2.15 2.29 2rovA17 GLN 63 HB3 0.04 0.02 0.03 -0.04 2.02 2.06 2rovA17 GLN 63 HG2 0.05 -0.00 0.02 -0.04 2.40 2.43 2rovA17 GLN 63 HG3 0.07 0.14 0.14 -0.04 2.39 2.69 2rovA17 GLN 63 HE21 0.07 0.16 -0.04 -0.04 6.97 7.12 2rovA17 GLN 63 HE22 0.06 -0.17 -0.24 -0.04 7.69 7.30 2rovA17 THR 64 H 0.04 -0.03 -0.47 -0.55 8.28 7.27 2rovA17 THR 64 HA 0.05 0.15 0.43 -0.75 4.39 4.26 2rovA17 THR 64 HB 0.03 0.05 0.02 -0.04 4.32 4.38 2rovA17 THR 64 HG23 0.02 -0.01 -0.02 -0.04 1.22 1.18 2rovA17 ASP 65 H 0.05 0.32 -0.31 -0.55 8.40 7.92 2rovA17 ASP 65 HA 0.04 0.08 0.42 -0.75 4.63 4.42 2rovA17 ASP 65 HB2 0.04 -0.22 0.16 -0.04 2.71 2.64 2rovA17 ASP 65 HB3 0.06 0.06 -0.01 -0.04 2.70 2.77 2rovA17 VAL 66 H 0.09 0.27 -0.29 -0.55 8.24 7.76 2rovA17 VAL 66 HA 0.09 0.15 0.66 -0.75 4.13 4.28 2rovA17 VAL 66 HB 0.04 -0.21 -0.08 -0.04 2.12 1.84 2rovA17 VAL 66 HG13 0.09 0.04 -0.07 -0.04 0.97 0.99 2rovA17 VAL 66 HG23 0.18 -0.01 -0.19 -0.04 0.95 0.89 2rovA17 TYR 67 H -0.17 0.06 0.16 -0.55 8.29 7.78 2rovA17 TYR 67 HA 0.05 0.30 0.94 -0.75 4.56 5.09 2rovA17 TYR 67 HB2 0.03 0.02 0.03 -0.04 3.06 3.10 2rovA17 TYR 67 HB3 0.03 0.08 -0.02 -0.04 2.98 3.02 2rovA17 TYR 67 HD2 0.03 0.05 -0.05 -0.04 7.15 7.14 2rovA17 TYR 67 HE2 0.04 0.04 0.05 -0.04 6.85 6.93 2rovA17 ARG 68 H -1.28 0.03 0.19 -0.55 8.46 6.85 2rovA17 ARG 68 HA -0.07 0.13 0.50 -0.75 4.34 4.15 2rovA17 ARG 68 HB2 -0.21 0.02 0.13 -0.04 1.90 1.80 2rovA17 ARG 68 HB3 -0.28 -0.01 0.15 -0.04 1.80 1.62 2rovA17 ARG 68 HG2 -0.32 -0.08 0.15 -0.04 1.67 1.39 2rovA17 ARG 68 HG3 -1.34 -0.09 0.19 -0.04 1.67 0.40 2rovA17 ARG 68 HD2 -0.33 -0.26 -0.02 -0.04 3.22 2.57 2rovA17 ARG 68 HD3 -0.35 0.12 -0.17 -0.04 3.22 2.78 2rovA17 ALA 69 H -0.07 -0.13 -0.65 -0.55 8.40 7.01 2rovA17 ALA 69 HA 0.24 0.11 0.31 -0.75 4.34 4.24 2rovA17 ALA 69 HB3 0.32 0.00 -0.10 -0.04 1.41 1.59 2rovA17 ASP 70 H 0.20 0.13 0.05 -0.55 8.40 8.23 2rovA17 ASP 70 HA 0.07 0.31 0.93 -0.75 4.63 5.19 2rovA17 ASP 70 HB2 0.12 0.06 0.01 -0.04 2.71 2.86 2rovA17 ASP 70 HB3 0.05 -0.22 0.00 -0.04 2.70 2.49 2rovA17 ALA 71 H 0.05 0.28 0.13 -0.55 8.40 8.31 2rovA17 ALA 71 HA 0.04 0.09 0.35 -0.75 4.34 4.07 2rovA17 ALA 71 HB3 0.03 0.04 0.09 -0.04 1.41 1.53 2rovA17 LYS 72 H 0.03 0.04 -0.34 -0.55 8.42 7.59 2rovA17 LYS 72 HA 0.01 0.15 0.49 -0.75 4.32 4.21 2rovA17 LYS 72 HB2 0.01 -0.01 -0.02 -0.04 1.87 1.80 2rovA17 LYS 72 HB3 0.00 0.04 0.04 -0.04 1.79 1.84 2rovA17 LYS 72 HG2 0.02 -0.02 -0.04 -0.04 1.46 1.37 2rovA17 LYS 72 HG3 0.02 -0.00 0.02 -0.04 1.46 1.45 2rovA17 LYS 72 HD2 0.01 0.02 0.01 -0.04 1.69 1.68 2rovA17 LYS 72 HD3 0.01 0.02 0.00 -0.04 1.68 1.67 2rovA17 LYS 72 HE2 0.02 -0.02 0.00 -0.04 2.99 2.95 2rovA17 LYS 72 HE3 0.01 0.01 0.00 -0.04 2.99 2.98 2rovA17 GLU 73 H 0.01 0.14 -0.33 -0.55 8.60 7.87 2rovA17 GLU 73 HA -0.09 0.14 0.47 -0.75 4.29 4.05 2rovA17 GLU 73 HB2 0.00 -0.03 0.10 -0.04 2.09 2.12 2rovA17 GLU 73 HB3 -0.28 0.02 -0.06 -0.04 1.99 1.63 2rovA17 GLU 73 HG2 0.03 -0.11 -0.00 -0.04 2.34 2.22 2rovA17 GLU 73 HG3 0.02 0.01 -0.04 -0.04 2.34 2.29 2rovA17 ILE 74 H 0.00 0.41 -0.16 -0.55 8.25 7.95 2rovA17 ILE 74 HA -0.01 -0.01 0.21 -0.75 4.18 3.62 2rovA17 ILE 74 HB 0.02 0.18 0.05 -0.04 1.89 2.09 2rovA17 ILE 74 HG12 0.04 0.10 -0.06 -0.04 1.49 1.53 2rovA17 ILE 74 HG13 0.04 -0.08 -0.10 -0.04 1.21 1.03 2rovA17 ILE 74 HG23 0.03 0.01 -0.35 -0.04 0.93 0.57 2rovA17 ILE 74 HD13 0.07 0.01 -0.20 -0.04 0.88 0.72 2rovA17 PRO 75 HA 0.01 0.11 0.41 -0.51 4.44 4.46 2rovA17 PRO 75 HB2 0.00 -0.04 0.01 -0.04 2.28 2.21 2rovA17 PRO 75 HB3 0.01 -0.00 0.11 -0.04 2.02 2.09 2rovA17 PRO 75 HG2 -0.01 0.23 -0.02 -0.04 2.03 2.19 2rovA17 PRO 75 HG3 0.00 -0.03 0.07 -0.04 2.03 2.04 2rovA17 PRO 75 HD2 -0.01 -0.13 -0.78 -0.04 3.68 2.72 2rovA17 PRO 75 HD3 0.01 0.16 0.10 -0.04 3.65 3.87 2rovA17 ARG 76 H -0.03 0.40 -0.73 -0.55 8.46 7.54 2rovA17 ARG 76 HA 0.02 0.08 0.82 -0.75 4.34 4.51 2rovA17 ARG 76 HB2 -0.10 0.04 0.06 -0.04 1.90 1.86 2rovA17 ARG 76 HB3 -0.03 0.03 0.01 -0.04 1.80 1.76 2rovA17 ARG 76 HG2 -0.01 -0.17 -0.19 -0.04 1.67 1.26 2rovA17 ARG 76 HG3 -0.03 0.28 0.03 -0.04 1.67 1.90 2rovA17 ARG 76 HD2 -0.05 0.24 -0.21 -0.04 3.22 3.16 2rovA17 ARG 76 HD3 -0.01 -0.43 -0.15 -0.04 3.22 2.58 2rovA17 ILE 77 H -0.02 0.50 -0.19 -0.55 8.25 8.00 2rovA17 ILE 77 HA -0.13 0.28 1.11 -0.75 4.18 4.68 2rovA17 ILE 77 HB -0.08 0.05 0.08 -0.04 1.89 1.89 2rovA17 ILE 77 HG12 -0.65 -0.08 -0.20 -0.04 1.49 0.51 2rovA17 ILE 77 HG13 -0.29 0.14 -0.32 -0.04 1.21 0.69 2rovA17 ILE 77 HG23 -0.17 -0.02 -0.33 -0.04 0.93 0.37 2rovA17 ILE 77 HD13 -0.23 -0.06 -0.33 -0.04 0.88 0.22 2rovA17 PHE 78 H -0.35 0.56 0.33 -0.55 8.34 8.32 2rovA17 PHE 78 HA -0.01 0.07 1.02 -0.75 4.62 4.95 2rovA17 PHE 78 HB2 0.03 0.07 -0.14 -0.04 3.15 3.07 2rovA17 PHE 78 HB3 0.01 0.01 -0.13 -0.04 3.06 2.91 2rovA17 PHE 78 HD2 0.02 0.02 -0.16 -0.04 7.28 7.11 2rovA17 PHE 78 HE2 -0.02 -0.03 -0.14 -0.04 7.38 7.15 2rovA17 PHE 78 HZ -0.59 -0.04 -0.13 -0.04 7.32 6.52 2rovA17 GLN 79 H 0.12 0.67 0.27 -0.55 8.47 8.98 2rovA17 GLN 79 HA -0.06 0.39 1.06 -0.75 4.36 5.00 2rovA17 GLN 79 HB2 -0.01 -0.06 -0.11 -0.04 2.15 1.93 2rovA17 GLN 79 HB3 0.02 0.10 0.05 -0.04 2.02 2.15 2rovA17 GLN 79 HG2 -0.02 -0.00 -0.30 -0.04 2.40 2.03 2rovA17 GLN 79 HG3 -0.04 -0.06 -0.20 -0.04 2.39 2.04 2rovA17 GLN 79 HE21 -0.02 -0.02 -0.12 -0.04 6.97 6.77 2rovA17 GLN 79 HE22 -0.01 0.01 -0.08 -0.04 7.69 7.57 2rovA17 ILE 80 H -0.00 0.30 0.25 -0.55 8.25 8.26 2rovA17 ILE 80 HA 0.12 0.24 1.06 -0.75 4.18 4.84 2rovA17 ILE 80 HB 0.18 -0.05 0.10 -0.04 1.89 2.08 2rovA17 ILE 80 HG12 0.28 0.03 -0.15 -0.04 1.49 1.61 2rovA17 ILE 80 HG13 0.26 -0.04 -0.70 -0.04 1.21 0.69 2rovA17 ILE 80 HG23 0.23 0.01 -0.19 -0.04 0.93 0.94 2rovA17 ILE 80 HD13 0.33 0.01 -0.16 -0.04 0.88 1.02 2rovA17 LEU 81 H 0.07 0.57 0.27 -0.55 8.37 8.73 2rovA17 LEU 81 HA -0.26 0.24 0.88 -0.75 4.35 4.46 2rovA17 LEU 81 HB2 0.01 -0.03 0.02 -0.04 1.64 1.61 2rovA17 LEU 81 HB3 0.15 -0.06 0.18 -0.04 1.64 1.86 2rovA17 LEU 81 HG 0.24 0.02 -0.25 -0.04 1.64 1.60 2rovA17 LEU 81 HD13 -0.04 0.07 -0.22 -0.04 0.93 0.70 2rovA17 LEU 81 HD23 0.07 -0.02 -0.09 -0.04 0.89 0.80 2rovA17 TYR 82 H -0.42 0.85 0.28 -0.55 8.29 8.45 2rovA17 TYR 82 HA -0.09 0.18 0.65 -0.75 4.56 4.54 2rovA17 TYR 82 HB2 -0.05 0.03 -0.22 -0.04 3.06 2.78 2rovA17 TYR 82 HB3 -0.02 0.03 -0.29 -0.04 2.98 2.65 2rovA17 TYR 82 HD2 0.02 -0.04 -0.39 -0.04 7.15 6.69 2rovA17 TYR 82 HE2 -0.02 -0.05 -0.19 -0.04 6.85 6.55 2rovA17 ALA 83 H -0.15 0.45 0.06 -0.55 8.40 8.21 2rovA17 ALA 83 HA 0.30 -0.10 0.54 -0.75 4.34 4.32 2rovA17 ALA 83 HB3 0.07 0.05 0.10 -0.04 1.41 1.59 2rovA17 ASN 84 H 0.16 -0.03 0.15 -0.55 8.53 8.26 2rovA17 ASN 84 HA 0.06 0.24 0.73 -0.75 4.76 5.03 2rovA17 ASN 84 HB2 0.07 0.06 0.03 -0.04 2.88 3.00 2rovA17 ASN 84 HB3 0.18 -0.01 0.06 -0.04 2.79 2.98 2rovA17 ASN 84 HD21 0.10 -0.10 -0.20 -0.04 7.03 6.78 2rovA17 ASN 84 HD22 0.05 -0.00 -0.31 -0.04 7.74 7.44 2rovA17 GLU 85 H 0.08 -0.20 0.02 -0.55 8.60 7.95 2rovA17 GLU 85 HA 0.03 0.31 0.91 -0.75 4.29 4.78 2rovA17 GLU 85 HB2 0.04 -0.13 0.04 -0.04 2.09 1.99 2rovA17 GLU 85 HB3 0.02 0.03 -0.02 -0.04 1.99 1.98 2rovA17 GLU 85 HG2 0.02 0.15 -0.26 -0.04 2.34 2.21 2rovA17 GLU 85 HG3 0.02 -0.01 -0.10 -0.04 2.34 2.22 2rovA17 GLY 86 H 0.08 -0.18 -0.02 -0.55 8.43 7.76 2rovA17 GLY 86 HA2 0.07 0.30 0.69 -0.51 4.01 4.55 2rovA17 GLY 86 HA3 0.05 -0.05 0.36 -0.51 4.01 3.87 2rovA17 ILE 87 H 0.05 -0.00 0.15 -0.55 8.25 7.90 2rovA17 ILE 87 HA 0.19 0.31 0.89 -0.75 4.18 4.81 2rovA17 ILE 87 HB -0.05 -0.11 0.15 -0.04 1.89 1.85 2rovA17 ILE 87 HG12 0.06 0.09 -0.06 -0.04 1.49 1.54 2rovA17 ILE 87 HG13 0.14 0.17 -0.66 -0.04 1.21 0.82 2rovA17 ILE 87 HG23 -0.32 0.04 -0.00 -0.04 0.93 0.61 2rovA17 ILE 87 HD13 0.03 -0.03 -0.01 -0.04 0.88 0.83 2rovA17 SER 88 H -0.02 0.13 0.20 -0.55 8.46 8.21 2rovA17 SER 88 HA -0.07 0.18 0.42 -0.75 4.49 4.27 2rovA17 SER 88 HB2 -0.04 0.02 0.15 -0.04 3.95 4.05 2rovA17 SER 88 HB3 -0.02 -0.06 0.10 -0.04 3.93 3.91 2rovA17 SER 89 H 0.02 -0.16 -0.23 -0.55 8.46 7.54 2rovA17 SER 89 HA 0.01 0.20 0.46 -0.75 4.49 4.40 2rovA17 SER 89 HB2 0.04 -0.26 0.01 -0.04 3.95 3.70 2rovA17 SER 89 HB3 0.03 0.09 0.05 -0.04 3.93 4.05 2rovA17 ALA 90 H 0.07 0.07 -0.56 -0.55 8.40 7.43 2rovA17 ALA 90 HA 0.15 -0.38 0.51 -0.75 4.34 3.88 2rovA17 ALA 90 HB3 0.28 0.02 -0.13 -0.04 1.41 1.54 2rovA17 LYS 91 H 0.08 -0.03 0.30 -0.55 8.42 8.21 2rovA17 LYS 91 HA -0.07 0.16 0.69 -0.75 4.32 4.35 2rovA17 LYS 91 HB2 0.09 -0.01 0.09 -0.04 1.87 2.00 2rovA17 LYS 91 HB3 -0.04 -0.04 0.23 -0.04 1.79 1.90 2rovA17 LYS 91 HG2 0.06 -0.04 0.12 -0.04 1.46 1.56 2rovA17 LYS 91 HG3 0.05 -0.03 0.06 -0.04 1.46 1.50 2rovA17 LYS 91 HD2 -0.02 0.02 0.06 -0.04 1.69 1.71 2rovA17 LYS 91 HD3 0.01 0.08 0.04 -0.04 1.68 1.76 2rovA17 LYS 91 HE2 -0.00 -0.04 0.03 -0.04 2.99 2.94 2rovA17 LYS 91 HE3 0.00 -0.01 0.05 -0.04 2.99 2.99 2rovA17 ASN 92 H -0.17 0.17 0.22 -0.55 8.53 8.20 2rovA17 ASN 92 HA -0.57 0.37 0.95 -0.75 4.76 4.75 2rovA17 ASN 92 HB2 -0.11 -0.09 -0.13 -0.04 2.88 2.52 2rovA17 ASN 92 HB3 -0.13 0.04 -0.19 -0.04 2.79 2.47 2rovA17 ASN 92 HD21 -0.09 -0.00 -0.17 -0.04 7.03 6.74 2rovA17 ASN 92 HD22 -0.06 0.02 -0.02 -0.04 7.74 7.64 2rovA17 LEU 93 H -0.13 0.26 0.20 -0.55 8.37 8.16 2rovA17 LEU 93 HA -0.03 0.16 0.95 -0.75 4.35 4.67 2rovA17 LEU 93 HB2 0.24 0.06 -0.04 -0.04 1.64 1.86 2rovA17 LEU 93 HB3 0.06 -0.02 -0.04 -0.04 1.64 1.59 2rovA17 LEU 93 HG -0.01 0.06 -0.01 -0.04 1.64 1.64 2rovA17 LEU 93 HD13 -0.03 -0.01 -0.17 -0.04 0.93 0.68 2rovA17 LEU 93 HD23 -0.18 0.01 -0.16 -0.04 0.89 0.52 2rovA17 LEU 94 H -0.04 0.18 0.12 -0.55 8.37 8.09 2rovA17 LEU 94 HA -0.14 0.25 0.86 -0.75 4.35 4.57 2rovA17 LEU 94 HB2 0.04 -0.01 0.16 -0.04 1.64 1.79 2rovA17 LEU 94 HB3 0.04 -0.00 -0.07 -0.04 1.64 1.57 2rovA17 LEU 94 HG 0.02 0.03 -0.05 -0.04 1.64 1.60 2rovA17 LEU 94 HD13 -0.01 0.01 -0.17 -0.04 0.93 0.71 2rovA17 LEU 94 HD23 -0.04 0.00 -0.32 -0.04 0.89 0.49 2rovA17 LEU 95 H -0.50 0.66 0.31 -0.55 8.37 8.28 2rovA17 LEU 95 HA -0.24 0.48 1.04 -0.75 4.35 4.87 2rovA17 LEU 95 HB2 -1.63 -0.00 0.10 -0.04 1.64 0.07 2rovA17 LEU 95 HB3 -0.57 -0.09 -0.07 -0.04 1.64 0.87 2rovA17 LEU 95 HG -0.25 0.02 -0.48 -0.04 1.64 0.89 2rovA17 LEU 95 HD13 -0.10 -0.01 -0.16 -0.04 0.93 0.61 2rovA17 LEU 95 HD23 0.08 0.08 -0.22 -0.04 0.89 0.79 2rovA17 LEU 96 H -0.29 0.74 0.26 -0.55 8.37 8.53 2rovA17 LEU 96 HA -0.40 0.21 0.78 -0.75 4.35 4.19 2rovA17 LEU 96 HB2 -1.41 0.02 -0.11 -0.04 1.64 0.10 2rovA17 LEU 96 HB3 -0.73 -0.10 0.04 -0.04 1.64 0.81 2rovA17 LEU 96 HG -0.43 -0.02 -0.55 -0.04 1.64 0.61 2rovA17 LEU 96 HD13 -0.55 0.01 -0.19 -0.04 0.93 0.16 2rovA17 LEU 96 HD23 -1.40 -0.03 -0.16 -0.04 0.89 -0.74 2rovA17 ALA 97 H -0.09 0.99 0.34 -0.55 8.40 9.10 2rovA17 ALA 97 HA -0.05 0.06 0.81 -0.75 4.34 4.40 2rovA17 ALA 97 HB3 0.08 0.09 0.12 -0.04 1.41 1.66 2rovA17 ASN 98 H -0.00 0.21 0.21 -0.55 8.53 8.40 2rovA17 ASN 98 HA -0.04 0.06 0.31 -0.75 4.76 4.34 2rovA17 ASN 98 HB2 0.01 0.01 0.07 -0.04 2.88 2.93 2rovA17 ASN 98 HB3 0.01 0.03 0.13 -0.04 2.79 2.92 2rovA17 ASN 98 HD21 0.07 0.09 0.17 -0.04 7.03 7.31 2rovA17 ASN 98 HD22 0.11 0.01 0.10 -0.04 7.74 7.93 2rovA17 SER 99 H 0.02 0.04 -0.45 -0.55 8.46 7.52 2rovA17 SER 99 HA 0.00 0.24 0.86 -0.75 4.49 4.85 2rovA17 SER 99 HB2 0.04 -0.18 -0.01 -0.04 3.95 3.76 2rovA17 SER 99 HB3 0.02 0.04 0.10 -0.04 3.93 4.05 2rovA17 THR 100 H 0.01 0.22 0.14 -0.55 8.28 8.10 2rovA17 THR 100 HA 0.01 0.19 0.38 -0.75 4.39 4.22 2rovA17 THR 100 HB 0.01 -0.03 0.04 -0.04 4.32 4.30 2rovA17 THR 100 HG23 0.00 0.07 -0.03 -0.04 1.22 1.22 2rovA17 GLU 101 H 0.02 0.09 -0.13 -0.55 8.60 8.03 2rovA17 GLU 101 HA 0.01 0.11 0.37 -0.75 4.29 4.03 2rovA17 GLU 101 HB2 0.03 -0.02 0.00 -0.04 2.09 2.06 2rovA17 GLU 101 HB3 0.02 0.07 0.03 -0.04 1.99 2.06 2rovA17 GLU 101 HG2 0.01 0.05 0.04 -0.04 2.34 2.40 2rovA17 GLU 101 HG3 0.01 -0.07 0.07 -0.04 2.34 2.31 2rovA17 GLU 102 H 0.05 0.11 -0.41 -0.55 8.60 7.80 2rovA17 GLU 102 HA 0.14 0.05 0.40 -0.75 4.29 4.12 2rovA17 GLU 102 HB2 0.09 -0.07 0.14 -0.04 2.09 2.21 2rovA17 GLU 102 HB3 0.11 0.06 0.02 -0.04 1.99 2.15 2rovA17 GLU 102 HG2 0.19 0.01 0.05 -0.04 2.34 2.55 2rovA17 GLU 102 HG3 0.38 0.02 0.07 -0.04 2.34 2.77 2rovA17 GLN 103 H 0.03 0.37 -0.17 -0.55 8.47 8.16 2rovA17 GLN 103 HA -0.31 0.01 0.41 -0.75 4.36 3.71 2rovA17 GLN 103 HB2 0.12 0.08 0.10 -0.04 2.15 2.41 2rovA17 GLN 103 HB3 0.01 0.23 0.24 -0.04 2.02 2.46 2rovA17 GLN 103 HG2 -0.16 -0.13 -0.10 -0.04 2.40 1.96 2rovA17 GLN 103 HG3 0.23 -0.02 -0.44 -0.04 2.39 2.12 2rovA17 GLN 103 HE21 0.00 -0.09 -0.13 -0.04 6.97 6.71 2rovA17 GLN 103 HE22 0.01 -0.00 -0.05 -0.04 7.69 7.61 2rovA17 GLN 104 H -0.02 0.38 -0.18 -0.55 8.47 8.10 2rovA17 GLN 104 HA -0.06 0.06 0.44 -0.75 4.36 4.05 2rovA17 GLN 104 HB2 -0.02 0.04 0.05 -0.04 2.15 2.18 2rovA17 GLN 104 HB3 -0.02 -0.01 0.09 -0.04 2.02 2.03 2rovA17 GLN 104 HG2 -0.00 0.03 0.15 -0.04 2.40 2.53 2rovA17 GLN 104 HG3 -0.01 -0.06 -0.00 -0.04 2.39 2.28 2rovA17 GLN 104 HE21 0.00 -0.24 -0.22 -0.04 6.97 6.47 2rovA17 GLN 104 HE22 0.00 0.13 0.06 -0.04 7.69 7.84 2rovA17 LYS 105 H -0.01 0.44 -0.18 -0.55 8.42 8.11 2rovA17 LYS 105 HA -0.06 0.07 0.49 -0.75 4.32 4.07 2rovA17 LYS 105 HB2 -0.02 0.00 0.08 -0.04 1.87 1.89 2rovA17 LYS 105 HB3 0.02 0.05 0.17 -0.04 1.79 2.00 2rovA17 LYS 105 HG2 -0.20 -0.01 -0.26 -0.04 1.46 0.95 2rovA17 LYS 105 HG3 -0.10 -0.00 0.00 -0.04 1.46 1.32 2rovA17 LYS 105 HD2 -0.07 0.01 -0.03 -0.04 1.69 1.56 2rovA17 LYS 105 HD3 -0.02 -0.03 -0.02 -0.04 1.68 1.57 2rovA17 LYS 105 HE2 -0.18 0.00 -0.05 -0.04 2.99 2.72 2rovA17 LYS 105 HE3 -0.21 -0.00 -0.05 -0.04 2.99 2.68 2rovA17 TRP 106 H 0.11 0.72 0.05 -0.55 7.97 8.30 2rovA17 TRP 106 HA -0.11 -0.00 0.36 -0.75 4.62 4.11 2rovA17 TRP 106 HB2 -0.49 0.16 0.14 -0.04 3.23 3.00 2rovA17 TRP 106 HB3 -0.42 0.01 -0.10 -0.04 3.23 2.67 2rovA17 TRP 106 HD1 -0.02 0.07 0.01 -0.04 7.22 7.24 2rovA17 TRP 106 HE1 0.02 -0.01 -0.18 -0.04 10.20 9.99 2rovA17 TRP 106 HE3 0.17 -0.00 -0.12 -0.04 7.59 7.60 2rovA17 TRP 106 HZ2 -0.14 -0.05 -0.40 -0.04 7.44 6.81 2rovA17 TRP 106 HZ3 0.04 -0.01 -0.16 -0.04 7.13 6.96 2rovA17 TRP 106 HH2 -0.19 0.03 -0.42 -0.04 7.19 6.57 2rovA17 VAL 107 H -0.32 0.52 -0.19 -0.55 8.24 7.70 2rovA17 VAL 107 HA -0.01 0.01 0.33 -0.75 4.13 3.71 2rovA17 VAL 107 HB -0.12 0.04 0.10 -0.04 2.12 2.10 2rovA17 VAL 107 HG13 0.03 -0.03 -0.19 -0.04 0.97 0.74 2rovA17 VAL 107 HG23 -0.50 -0.05 -0.03 -0.04 0.95 0.33 2rovA17 SER 108 H -0.07 0.44 -0.15 -0.55 8.46 8.13 2rovA17 SER 108 HA -0.01 0.04 0.43 -0.75 4.49 4.19 2rovA17 SER 108 HB2 -0.03 0.01 0.18 -0.04 3.95 4.07 2rovA17 SER 108 HB3 -0.05 0.07 0.19 -0.04 3.93 4.10 2rovA17 ARG 109 H -0.08 0.63 -0.23 -0.55 8.46 8.23 2rovA17 ARG 109 HA -0.07 0.06 0.55 -0.75 4.34 4.12 2rovA17 ARG 109 HB2 -0.22 0.14 0.18 -0.04 1.90 1.97 2rovA17 ARG 109 HB3 -0.20 -0.08 0.01 -0.04 1.80 1.49 2rovA17 ARG 109 HG2 -0.10 -0.04 0.02 -0.04 1.67 1.50 2rovA17 ARG 109 HG3 -0.17 -0.06 -0.01 -0.04 1.67 1.39 2rovA17 ARG 109 HD2 -0.13 -0.03 -0.01 -0.04 3.22 3.01 2rovA17 ARG 109 HD3 -0.15 -0.03 0.01 -0.04 3.22 3.01 2rovA17 LEU 110 H -0.06 0.71 0.08 -0.55 8.37 8.55 2rovA17 LEU 110 HA -0.02 -0.00 0.40 -0.75 4.35 3.97 2rovA17 LEU 110 HB2 0.16 -0.08 0.02 -0.04 1.64 1.70 2rovA17 LEU 110 HB3 0.13 -0.00 0.14 -0.04 1.64 1.88 2rovA17 LEU 110 HG 0.11 0.12 0.24 -0.04 1.64 2.06 2rovA17 LEU 110 HD13 0.18 -0.03 -0.27 -0.04 0.93 0.76 2rovA17 LEU 110 HD23 0.45 -0.06 -0.26 -0.04 0.89 0.98 2rovA17 VAL 111 H 0.03 0.55 -0.27 -0.55 8.24 8.00 2rovA17 VAL 111 HA 0.07 0.01 0.46 -0.75 4.13 3.92 2rovA17 VAL 111 HB 0.08 0.05 0.14 -0.04 2.12 2.35 2rovA17 VAL 111 HG13 0.03 -0.03 0.03 -0.04 0.97 0.95 2rovA17 VAL 111 HG23 0.10 -0.05 0.05 -0.04 0.95 1.02 2rovA17 LYS 112 H -0.00 0.37 -0.25 -0.55 8.42 7.98 2rovA17 LYS 112 HA 0.00 0.02 0.41 -0.75 4.32 3.99 2rovA17 LYS 112 HB2 -0.03 0.17 0.32 -0.04 1.87 2.29 2rovA17 LYS 112 HB3 -0.02 -0.09 0.03 -0.04 1.79 1.66 2rovA17 LYS 112 HG2 -0.00 -0.06 0.10 -0.04 1.46 1.46 2rovA17 LYS 112 HG3 -0.01 0.15 0.17 -0.04 1.46 1.73 2rovA17 LYS 112 HD2 -0.03 -0.03 0.03 -0.04 1.69 1.62 2rovA17 LYS 112 HD3 -0.01 -0.06 0.03 -0.04 1.68 1.60 2rovA17 LYS 112 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.93 2rovA17 LYS 112 HE3 -0.03 0.02 -0.06 -0.04 2.99 2.87 2rovA17 LYS 113 H -0.01 0.31 -0.54 -0.55 8.42 7.63 2rovA17 LYS 113 HA -0.02 -0.01 0.40 -0.75 4.32 3.94 2rovA17 LYS 113 HB2 -0.01 0.23 0.09 -0.04 1.87 2.14 2rovA17 LYS 113 HB3 -0.02 -0.21 0.05 -0.04 1.79 1.58 2rovA17 LYS 113 HG2 -0.05 -0.09 0.02 -0.04 1.46 1.31 2rovA17 LYS 113 HG3 -0.06 0.28 0.04 -0.04 1.46 1.68 2rovA17 LYS 113 HD2 -0.11 -0.08 -0.08 -0.04 1.69 1.38 2rovA17 LYS 113 HD3 -0.05 0.01 -0.03 -0.04 1.68 1.57 2rovA17 LYS 113 HE2 -0.05 0.13 -0.33 -0.04 2.99 2.70 2rovA17 LYS 113 HE3 -0.05 -0.07 -0.03 -0.04 2.99 2.80 2rovA17 ILE 114 H 0.01 0.34 -0.52 -0.55 8.25 7.54 2rovA17 ILE 114 HA -0.00 -0.05 0.30 -0.75 4.18 3.67 2rovA17 ILE 114 HB 0.01 0.09 0.03 -0.04 1.89 1.98 2rovA17 ILE 114 HG12 0.03 -0.02 0.01 -0.04 1.49 1.47 2rovA17 ILE 114 HG13 0.04 0.15 0.23 -0.04 1.21 1.58 2rovA17 ILE 114 HG23 -0.01 -0.02 -0.19 -0.04 0.93 0.67 2rovA17 ILE 114 HD13 0.07 -0.04 -0.08 -0.04 0.88 0.79 2rovA17 PRO 115 HA -0.01 0.15 0.50 -0.51 4.44 4.57 2rovA17 PRO 115 HB2 -0.01 0.01 0.02 -0.04 2.28 2.25 2rovA17 PRO 115 HB3 -0.01 0.03 0.12 -0.04 2.02 2.12 2rovA17 PRO 115 HG2 -0.02 0.03 0.17 -0.04 2.03 2.17 2rovA17 PRO 115 HG3 -0.02 -0.01 0.12 -0.04 2.03 2.08 2rovA17 PRO 115 HD2 -0.02 0.19 0.13 -0.04 3.68 3.94 2rovA17 PRO 115 HD3 -0.02 0.13 0.15 -0.04 3.65 3.87 2rovA17 LYS 116 H -0.02 0.20 -0.02 -0.55 8.42 8.03 2rovA17 LYS 116 HA -0.01 0.15 0.72 -0.75 4.32 4.43 2rovA17 LYS 116 HB2 -0.03 0.14 0.15 -0.04 1.87 2.09 2rovA17 LYS 116 HB3 -0.01 -0.01 0.21 -0.04 1.79 1.94 2rovA17 LYS 116 HG2 -0.01 -0.08 -0.12 -0.04 1.46 1.21 2rovA17 LYS 116 HG3 -0.02 0.03 0.04 -0.04 1.46 1.48 2rovA17 LYS 116 HD2 0.00 -0.03 0.02 -0.04 1.69 1.65 2rovA17 LYS 116 HD3 -0.00 0.01 0.05 -0.04 1.68 1.70 2rovA17 LYS 116 HE2 -0.00 0.04 -0.02 -0.04 2.99 2.97 2rovA17 LYS 116 HE3 -0.01 -0.01 -0.07 -0.04 2.99 2.86 2rovA17 LYS 117 H -0.01 0.31 -0.94 -0.55 8.42 7.23 2rovA17 LYS 117 HA -0.03 0.09 0.10 -0.75 4.32 3.72 2rovA17 LYS 117 HB2 0.01 0.27 -0.06 -0.04 1.87 2.04 2rovA17 LYS 117 HB3 0.01 -0.04 -0.02 -0.04 1.79 1.70 2rovA17 LYS 117 HG2 0.06 -0.07 -0.01 -0.04 1.46 1.40 2rovA17 LYS 117 HG3 0.04 0.25 -0.11 -0.04 1.46 1.60 2rovA17 LYS 117 HD2 0.05 -0.03 -0.02 -0.04 1.69 1.65 2rovA17 LYS 117 HD3 0.09 -0.06 -0.02 -0.04 1.68 1.65 2rovA17 LYS 117 HE2 0.03 -0.08 -0.03 -0.04 2.99 2.88 2rovA17 LYS 117 HE3 0.03 -0.01 -0.22 -0.04 2.99 2.75