============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TRP 18 1.040 17.952 -7.834 -2.387 -99.200 -91.000 TRP6 18 1.020 19.413 -6.181 -3.216 -99.200 -91.000 TYR 23 0.840 23.806 -7.853 -3.117 -99.200 -91.000 TYR 31 0.840 13.129 -1.581 0.257 -99.200 -91.000 TYR 37 0.840 0.316 -0.872 1.912 -99.200 -91.000 TRP 52 1.040 21.759 -2.529 2.513 -99.200 -91.000 TRP6 52 1.020 21.470 -2.379 0.173 -99.200 -91.000 HIS 68 0.900 -18.306 8.454 -5.696 -99.200 -91.000 PHE 74 1.000 -30.478 3.801 -4.775 -99.200 -91.000 PHE 77 1.000 -19.902 5.182 1.132 -99.200 -91.000 PHE 85 1.000 -14.335 7.111 -0.141 -99.200 -91.000 TYR 87 0.840 -5.094 -3.157 0.620 -99.200 -91.000 TYR 93 0.840 -25.207 0.981 0.240 -99.200 -91.000 TYR 99 0.840 -35.692 3.755 2.277 -99.200 -91.000 TYR 107 0.840 -18.232 -6.790 3.421 -99.200 -91.000 TRP 115 1.040 -13.976 0.754 -3.870 -99.200 -91.000 TRP6 115 1.020 -14.212 1.281 -1.585 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rlpA3 ASP 20 H -0.04 0.13 0.06 -0.55 8.40 8.00 2rlpA3 ASP 20 HA -0.07 -0.06 0.23 -0.75 4.63 3.98 2rlpA3 ASP 20 HB2 -0.02 -0.01 -0.02 -0.04 2.71 2.62 2rlpA3 ASP 20 HB3 -0.00 0.07 -0.24 -0.04 2.70 2.49 2rlpA3 CYS 21 H -0.11 0.41 0.12 -0.55 8.50 8.37 2rlpA3 CYS 21 HA -0.06 0.16 0.63 -0.75 4.58 4.55 2rlpA3 CYS 21 HB2 -0.06 0.02 0.15 -0.04 2.97 3.03 2rlpA3 CYS 21 HB3 0.03 0.16 0.03 -0.04 2.97 3.16 2rlpA3 ASN 22 H 0.06 0.23 0.22 -0.55 8.53 8.49 2rlpA3 ASN 22 HA 0.09 0.06 0.49 -0.75 4.76 4.64 2rlpA3 ASN 22 HB2 0.05 0.02 0.10 -0.04 2.88 3.01 2rlpA3 ASN 22 HB3 0.05 -0.02 0.15 -0.04 2.79 2.93 2rlpA3 ASN 22 HD21 0.01 -0.02 -0.03 -0.04 7.03 6.96 2rlpA3 ASN 22 HD22 0.02 -0.01 0.01 -0.04 7.74 7.72 2rlpA3 GLU 23 H 0.23 0.16 -0.36 -0.55 8.60 8.09 2rlpA3 GLU 23 HA 0.13 0.01 0.60 -0.75 4.29 4.28 2rlpA3 GLU 23 HB2 0.08 0.06 0.07 -0.04 2.09 2.25 2rlpA3 GLU 23 HB3 0.09 0.01 -0.11 -0.04 1.99 1.94 2rlpA3 GLU 23 HG2 0.16 -0.13 -0.01 -0.04 2.34 2.32 2rlpA3 GLU 23 HG3 0.31 0.05 -0.20 -0.04 2.34 2.46 2rlpA3 LEU 24 H 0.03 0.11 0.10 -0.55 8.37 8.07 2rlpA3 LEU 24 HA -0.14 0.10 0.45 -0.75 4.35 4.00 2rlpA3 LEU 24 HB2 -0.12 -0.03 0.05 -0.04 1.64 1.51 2rlpA3 LEU 24 HB3 -0.36 0.06 0.03 -0.04 1.64 1.33 2rlpA3 LEU 24 HG 0.11 0.11 -0.06 -0.04 1.64 1.76 2rlpA3 LEU 24 HD13 0.38 -0.02 -0.39 -0.04 0.93 0.86 2rlpA3 LEU 24 HD23 0.13 0.11 0.01 -0.04 0.89 1.10 2rlpA3 PRO 25 HA -1.54 0.05 0.37 -0.51 4.44 2.80 2rlpA3 PRO 25 HB2 -1.02 0.13 -0.08 -0.04 2.28 1.27 2rlpA3 PRO 25 HB3 -2.20 -0.04 0.02 -0.04 2.02 -0.24 2rlpA3 PRO 25 HG2 -2.00 0.04 0.00 -0.04 2.03 0.03 2rlpA3 PRO 25 HG3 -3.17 -0.01 -0.01 -0.04 2.03 -1.21 2rlpA3 PRO 25 HD2 -1.32 0.06 0.16 -0.04 3.68 2.54 2rlpA3 PRO 25 HD3 -2.14 0.14 0.09 -0.04 3.65 1.70 2rlpA3 PRO 26 HA -0.15 0.05 0.43 -0.51 4.44 4.26 2rlpA3 PRO 26 HB2 -0.10 0.16 -0.04 -0.04 2.28 2.26 2rlpA3 PRO 26 HB3 -0.09 0.01 0.11 -0.04 2.02 2.01 2rlpA3 PRO 26 HG2 -0.09 -0.01 -0.04 -0.04 2.03 1.85 2rlpA3 PRO 26 HG3 -0.06 0.05 0.03 -0.04 2.03 2.00 2rlpA3 PRO 26 HD2 -0.32 0.01 0.15 -0.04 3.68 3.48 2rlpA3 PRO 26 HD3 -0.20 0.16 0.16 -0.04 3.65 3.72 2rlpA3 ARG 27 H -0.08 0.09 0.16 -0.55 8.46 8.08 2rlpA3 ARG 27 HA 0.03 0.14 0.84 -0.75 4.34 4.59 2rlpA3 ARG 27 HB2 -0.01 0.04 0.12 -0.04 1.90 2.00 2rlpA3 ARG 27 HB3 -0.04 0.03 0.09 -0.04 1.80 1.84 2rlpA3 ARG 27 HG2 -0.04 -0.05 0.06 -0.04 1.67 1.59 2rlpA3 ARG 27 HG3 -0.03 0.02 -0.28 -0.04 1.67 1.34 2rlpA3 ARG 27 HD2 -0.01 0.05 -0.02 -0.04 3.22 3.20 2rlpA3 ARG 27 HD3 -0.02 -0.00 0.01 -0.04 3.22 3.17 2rlpA3 ARG 28 H 0.02 0.25 0.06 -0.55 8.46 8.24 2rlpA3 ARG 28 HA -0.10 0.23 1.01 -0.75 4.34 4.73 2rlpA3 ARG 28 HB2 -0.08 0.06 -0.08 -0.04 1.90 1.76 2rlpA3 ARG 28 HB3 -0.17 -0.21 0.08 -0.04 1.80 1.46 2rlpA3 ARG 28 HG2 -0.28 0.08 -0.51 -0.04 1.67 0.92 2rlpA3 ARG 28 HG3 -0.70 -0.01 -0.18 -0.04 1.67 0.74 2rlpA3 ARG 28 HD2 -0.19 0.14 -0.14 -0.04 3.22 2.99 2rlpA3 ARG 28 HD3 -0.41 0.03 -0.16 -0.04 3.22 2.64 2rlpA3 ASN 29 H -0.09 0.14 0.17 -0.55 8.53 8.20 2rlpA3 ASN 29 HA -0.04 0.19 0.70 -0.75 4.76 4.85 2rlpA3 ASN 29 HB2 -0.03 0.05 0.07 -0.04 2.88 2.93 2rlpA3 ASN 29 HB3 -0.04 0.01 0.09 -0.04 2.79 2.81 2rlpA3 ASN 29 HD21 -0.02 0.02 -0.02 -0.04 7.03 6.97 2rlpA3 ASN 29 HD22 -0.04 0.00 -0.01 -0.04 7.74 7.65 2rlpA3 THR 30 H -0.15 -0.07 0.01 -0.55 8.28 7.52 2rlpA3 THR 30 HA -0.42 0.28 0.83 -0.75 4.39 4.32 2rlpA3 THR 30 HB -0.52 0.14 0.10 -0.04 4.32 4.00 2rlpA3 THR 30 HG23 -0.22 -0.00 -0.07 -0.04 1.22 0.89 2rlpA3 GLU 31 H -0.14 -0.15 -0.20 -0.55 8.60 7.56 2rlpA3 GLU 31 HA -0.07 0.36 0.81 -0.75 4.29 4.63 2rlpA3 GLU 31 HB2 -0.15 -0.08 -0.08 -0.04 2.09 1.74 2rlpA3 GLU 31 HB3 0.12 -0.01 0.00 -0.04 1.99 2.06 2rlpA3 GLU 31 HG2 -0.11 -0.04 -0.18 -0.04 2.34 1.98 2rlpA3 GLU 31 HG3 -0.09 0.13 -0.28 -0.04 2.34 2.05 2rlpA3 ILE 32 H 0.09 0.59 0.31 -0.55 8.25 8.69 2rlpA3 ILE 32 HA 0.07 0.08 0.63 -0.75 4.18 4.20 2rlpA3 ILE 32 HB 0.03 -0.10 0.02 -0.04 1.89 1.80 2rlpA3 ILE 32 HG12 0.01 0.13 -0.04 -0.04 1.49 1.56 2rlpA3 ILE 32 HG13 0.01 -0.04 -0.58 -0.04 1.21 0.56 2rlpA3 ILE 32 HG23 0.02 0.08 0.03 -0.04 0.93 1.01 2rlpA3 ILE 32 HD13 0.02 -0.02 -0.05 -0.04 0.88 0.79 2rlpA3 LEU 33 H 0.02 0.14 0.14 -0.55 8.37 8.13 2rlpA3 LEU 33 HA -0.28 0.12 0.75 -0.75 4.35 4.19 2rlpA3 LEU 33 HB2 0.04 -0.00 0.13 -0.04 1.64 1.77 2rlpA3 LEU 33 HB3 0.28 0.07 -0.02 -0.04 1.64 1.93 2rlpA3 LEU 33 HG -0.21 -0.02 -0.04 -0.04 1.64 1.33 2rlpA3 LEU 33 HD13 -0.45 0.03 -0.13 -0.04 0.93 0.33 2rlpA3 LEU 33 HD23 -0.78 -0.00 -0.08 -0.04 0.89 -0.01 2rlpA3 THR 34 H -0.06 0.45 0.33 -0.55 8.28 8.45 2rlpA3 THR 34 HA -0.02 0.10 0.53 -0.75 4.39 4.24 2rlpA3 THR 34 HB -0.04 -0.01 0.01 -0.04 4.32 4.24 2rlpA3 THR 34 HG23 -0.01 0.00 -0.11 -0.04 1.22 1.06 2rlpA3 GLY 35 H -0.06 -0.01 0.09 -0.55 8.43 7.90 2rlpA3 GLY 35 HA2 -0.22 0.10 0.45 -0.51 4.01 3.83 2rlpA3 GLY 35 HA3 -0.51 0.01 0.29 -0.51 4.01 3.29 2rlpA3 SER 36 H -0.36 0.12 0.13 -0.55 8.46 7.81 2rlpA3 SER 36 HA -0.09 0.20 0.77 -0.75 4.49 4.62 2rlpA3 SER 36 HB2 -0.13 -0.04 0.14 -0.04 3.95 3.87 2rlpA3 SER 36 HB3 -0.05 0.02 -0.01 -0.04 3.93 3.85 2rlpA3 TRP 37 H 0.18 0.27 0.02 -0.55 7.97 7.89 2rlpA3 TRP 37 HA 0.07 0.14 0.95 -0.75 4.62 5.03 2rlpA3 TRP 37 HB2 -0.09 0.06 0.14 -0.04 3.23 3.29 2rlpA3 TRP 37 HB3 -0.07 -0.00 -0.03 -0.04 3.23 3.08 2rlpA3 TRP 37 HD1 -0.18 0.07 -0.07 -0.04 7.22 7.00 2rlpA3 TRP 37 HE1 -0.30 -0.05 -0.11 -0.04 10.20 9.70 2rlpA3 TRP 37 HE3 -1.59 0.00 -0.12 -0.04 7.59 5.84 2rlpA3 TRP 37 HZ2 -0.30 -0.14 0.05 -0.04 7.44 7.02 2rlpA3 TRP 37 HZ3 -0.65 -0.00 -0.09 -0.04 7.13 6.34 2rlpA3 TRP 37 HH2 -0.07 0.14 -0.11 -0.04 7.19 7.12 2rlpA3 SER 38 H 0.16 0.21 -0.02 -0.55 8.46 8.27 2rlpA3 SER 38 HA 0.12 0.27 0.91 -0.75 4.49 5.04 2rlpA3 SER 38 HB2 0.06 -0.01 0.01 -0.04 3.95 3.97 2rlpA3 SER 38 HB3 0.05 0.02 0.14 -0.04 3.93 4.11 2rlpA3 ASP 39 H 0.33 -0.03 -0.24 -0.55 8.40 7.91 2rlpA3 ASP 39 HA 0.08 0.24 0.80 -0.75 4.63 4.99 2rlpA3 ASP 39 HB2 0.04 -0.01 -0.00 -0.04 2.71 2.70 2rlpA3 ASP 39 HB3 0.03 0.09 -0.07 -0.04 2.70 2.71 2rlpA3 GLN 40 H 0.06 -0.04 0.07 -0.55 8.47 8.01 2rlpA3 GLN 40 HA 0.18 0.16 0.51 -0.75 4.36 4.45 2rlpA3 GLN 40 HB2 0.06 -0.10 0.07 -0.04 2.15 2.14 2rlpA3 GLN 40 HB3 0.09 0.28 -0.06 -0.04 2.02 2.29 2rlpA3 GLN 40 HG2 0.07 0.07 -0.04 -0.04 2.40 2.46 2rlpA3 GLN 40 HG3 0.06 -0.06 -0.26 -0.04 2.39 2.09 2rlpA3 GLN 40 HE21 0.03 -0.02 -0.01 -0.04 6.97 6.93 2rlpA3 GLN 40 HE22 0.03 0.00 -0.04 -0.04 7.69 7.64 2rlpA3 THR 41 H 0.01 -0.11 0.13 -0.55 8.28 7.76 2rlpA3 THR 41 HA 0.12 0.54 0.62 -0.75 4.39 4.92 2rlpA3 THR 41 HB -0.00 0.02 -0.11 -0.04 4.32 4.18 2rlpA3 THR 41 HG23 0.03 -0.00 -0.08 -0.04 1.22 1.13 2rlpA3 TYR 42 H 0.22 0.78 0.30 -0.55 8.29 9.04 2rlpA3 TYR 42 HA 0.15 0.19 0.86 -0.75 4.56 4.99 2rlpA3 TYR 42 HB2 0.42 0.04 0.01 -0.04 3.06 3.49 2rlpA3 TYR 42 HB3 0.33 0.03 -0.01 -0.04 2.98 3.29 2rlpA3 TYR 42 HD2 0.35 0.08 -0.29 -0.04 7.15 7.25 2rlpA3 TYR 42 HE2 0.22 -0.06 -0.18 -0.04 6.85 6.79 2rlpA3 PRO 43 HA 0.01 -0.01 0.34 -0.51 4.44 4.26 2rlpA3 PRO 43 HB2 0.03 0.15 -0.10 -0.04 2.28 2.32 2rlpA3 PRO 43 HB3 0.02 0.02 0.07 -0.04 2.02 2.10 2rlpA3 PRO 43 HG2 0.13 0.02 0.01 -0.04 2.03 2.15 2rlpA3 PRO 43 HG3 0.07 0.06 0.04 -0.04 2.03 2.17 2rlpA3 PRO 43 HD2 0.34 0.10 0.20 -0.04 3.68 4.28 2rlpA3 PRO 43 HD3 0.04 0.17 0.14 -0.04 3.65 3.97 2rlpA3 GLU 44 H -0.04 0.10 0.19 -0.55 8.60 8.30 2rlpA3 GLU 44 HA -0.16 0.03 0.45 -0.75 4.29 3.86 2rlpA3 GLU 44 HB2 -0.08 0.03 0.16 -0.04 2.09 2.16 2rlpA3 GLU 44 HB3 -0.05 0.04 0.15 -0.04 1.99 2.09 2rlpA3 GLU 44 HG2 -0.09 0.20 0.05 -0.04 2.34 2.46 2rlpA3 GLU 44 HG3 -0.12 -0.28 0.06 -0.04 2.34 1.96 2rlpA3 GLY 45 H -0.14 0.75 0.42 -0.55 8.43 8.92 2rlpA3 GLY 45 HA2 -0.03 0.00 0.34 -0.51 4.01 3.81 2rlpA3 GLY 45 HA3 -0.02 0.18 0.90 -0.51 4.01 4.56 2rlpA3 THR 46 H -0.09 0.21 0.19 -0.55 8.28 8.04 2rlpA3 THR 46 HA 0.12 0.16 1.02 -0.75 4.39 4.93 2rlpA3 THR 46 HB 0.12 -0.03 0.13 -0.04 4.32 4.50 2rlpA3 THR 46 HG23 0.50 -0.01 -0.13 -0.04 1.22 1.55 2rlpA3 GLN 47 H 0.16 0.19 0.20 -0.55 8.47 8.48 2rlpA3 GLN 47 HA 0.25 0.18 1.05 -0.75 4.36 5.09 2rlpA3 GLN 47 HB2 0.14 0.08 0.06 -0.04 2.15 2.39 2rlpA3 GLN 47 HB3 0.11 -0.01 0.04 -0.04 2.02 2.11 2rlpA3 GLN 47 HG2 0.11 -0.02 0.13 -0.04 2.40 2.58 2rlpA3 GLN 47 HG3 0.12 -0.04 -0.14 -0.04 2.39 2.28 2rlpA3 GLN 47 HE21 0.05 0.00 -0.01 -0.04 6.97 6.97 2rlpA3 GLN 47 HE22 0.06 -0.01 0.02 -0.04 7.69 7.71 2rlpA3 ALA 48 H 0.28 0.78 0.25 -0.55 8.40 9.17 2rlpA3 ALA 48 HA 0.27 0.12 0.93 -0.75 4.34 4.91 2rlpA3 ALA 48 HB3 -0.46 0.00 -0.01 -0.04 1.41 0.90 2rlpA3 ILE 49 H 0.07 0.14 0.15 -0.55 8.25 8.06 2rlpA3 ILE 49 HA 0.05 0.20 0.88 -0.75 4.18 4.56 2rlpA3 ILE 49 HB 0.01 -0.08 0.15 -0.04 1.89 1.92 2rlpA3 ILE 49 HG12 0.06 0.04 -0.10 -0.04 1.49 1.45 2rlpA3 ILE 49 HG13 0.07 -0.01 -0.14 -0.04 1.21 1.09 2rlpA3 ILE 49 HG23 0.03 0.01 -0.12 -0.04 0.93 0.81 2rlpA3 ILE 49 HD13 0.03 0.01 -0.02 -0.04 0.88 0.85 2rlpA3 TYR 50 H 0.17 0.53 0.26 -0.55 8.29 8.69 2rlpA3 TYR 50 HA -0.00 0.27 1.15 -0.75 4.56 5.23 2rlpA3 TYR 50 HB2 -0.02 0.15 0.18 -0.04 3.06 3.32 2rlpA3 TYR 50 HB3 -0.04 -0.05 -0.07 -0.04 2.98 2.77 2rlpA3 TYR 50 HD2 -0.05 0.08 -0.29 -0.04 7.15 6.85 2rlpA3 TYR 50 HE2 -0.14 0.02 -0.17 -0.04 6.85 6.52 2rlpA3 LYS 51 H 0.07 0.93 0.36 -0.55 8.42 9.23 2rlpA3 LYS 51 HA 0.04 0.08 0.77 -0.75 4.32 4.46 2rlpA3 LYS 51 HB2 0.01 0.03 0.02 -0.04 1.87 1.89 2rlpA3 LYS 51 HB3 0.03 0.05 0.10 -0.04 1.79 1.93 2rlpA3 LYS 51 HG2 0.02 -0.21 -0.20 -0.04 1.46 1.03 2rlpA3 LYS 51 HG3 0.01 0.01 0.01 -0.04 1.46 1.45 2rlpA3 LYS 51 HD2 0.00 0.02 -0.03 -0.04 1.69 1.64 2rlpA3 LYS 51 HD3 0.01 0.04 -0.06 -0.04 1.68 1.63 2rlpA3 LYS 51 HE2 -0.00 0.03 -0.04 -0.04 2.99 2.94 2rlpA3 LYS 51 HE3 0.00 -0.03 -0.08 -0.04 2.99 2.84 2rlpA3 CYS 52 H 0.03 0.17 0.09 -0.55 8.50 8.24 2rlpA3 CYS 52 HA -0.03 0.05 0.22 -0.75 4.58 4.07 2rlpA3 CYS 52 HB2 0.03 0.03 -0.03 -0.04 2.97 2.96 2rlpA3 CYS 52 HB3 0.05 0.06 -0.09 -0.04 2.97 2.95 2rlpA3 ARG 53 H 0.01 -0.10 -0.90 -0.55 8.46 6.92 2rlpA3 ARG 53 HA 0.02 -0.02 0.22 -0.75 4.34 3.81 2rlpA3 ARG 53 HB2 0.05 0.30 0.07 -0.04 1.90 2.29 2rlpA3 ARG 53 HB3 0.12 0.02 -0.08 -0.04 1.80 1.82 2rlpA3 ARG 53 HG2 0.01 -0.08 -0.22 -0.04 1.67 1.34 2rlpA3 ARG 53 HG3 -0.06 -0.07 -0.62 -0.04 1.67 0.88 2rlpA3 ARG 53 HD2 -0.20 0.04 -0.34 -0.04 3.22 2.68 2rlpA3 ARG 53 HD3 0.05 -0.05 -0.14 -0.04 3.22 3.04 2rlpA3 PRO 54 HA -0.07 0.07 0.57 -0.51 4.44 4.49 2rlpA3 PRO 54 HB2 -0.08 -0.01 0.08 -0.04 2.28 2.23 2rlpA3 PRO 54 HB3 -0.04 0.01 0.11 -0.04 2.02 2.05 2rlpA3 PRO 54 HG2 -0.01 0.06 0.14 -0.04 2.03 2.17 2rlpA3 PRO 54 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 2rlpA3 PRO 54 HD2 0.02 0.14 0.15 -0.04 3.68 3.95 2rlpA3 PRO 54 HD3 0.00 0.08 0.09 -0.04 3.65 3.78 2rlpA3 GLY 55 H -0.21 0.28 0.30 -0.55 8.43 8.26 2rlpA3 GLY 55 HA2 -0.88 0.00 0.32 -0.51 4.01 2.94 2rlpA3 GLY 55 HA3 -1.42 0.18 0.82 -0.51 4.01 3.09 2rlpA3 TYR 56 H -0.01 0.48 0.09 -0.55 8.29 8.31 2rlpA3 TYR 56 HA -0.06 -0.01 1.05 -0.75 4.56 4.78 2rlpA3 TYR 56 HB2 -0.05 0.59 0.13 -0.04 3.06 3.69 2rlpA3 TYR 56 HB3 -0.02 -0.00 -0.07 -0.04 2.98 2.84 2rlpA3 TYR 56 HD2 -0.04 -0.07 -0.42 -0.04 7.15 6.58 2rlpA3 TYR 56 HE2 0.05 -0.06 -0.07 -0.04 6.85 6.73 2rlpA3 ARG 57 H 0.13 0.93 0.34 -0.55 8.46 9.31 2rlpA3 ARG 57 HA 0.04 -0.01 0.37 -0.75 4.34 3.99 2rlpA3 ARG 57 HB2 0.02 -0.06 0.20 -0.04 1.90 2.02 2rlpA3 ARG 57 HB3 0.01 0.15 0.08 -0.04 1.80 2.00 2rlpA3 ARG 57 HG2 0.01 -0.03 -0.20 -0.04 1.67 1.40 2rlpA3 ARG 57 HG3 0.03 0.00 -0.28 -0.04 1.67 1.39 2rlpA3 ARG 57 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.17 2rlpA3 ARG 57 HD3 0.02 -0.01 -0.05 -0.04 3.22 3.13 2rlpA3 SER 58 H 0.03 0.36 0.25 -0.55 8.46 8.55 2rlpA3 SER 58 HA 0.03 0.13 0.51 -0.75 4.49 4.41 2rlpA3 SER 58 HB2 0.02 0.08 0.02 -0.04 3.95 4.04 2rlpA3 SER 58 HB3 0.02 0.03 -0.11 -0.04 3.93 3.83 2rlpA3 LEU 59 H 0.02 0.22 0.21 -0.55 8.37 8.27 2rlpA3 LEU 59 HA 0.02 0.16 0.64 -0.75 4.35 4.41 2rlpA3 LEU 59 HB2 0.02 0.01 0.13 -0.04 1.64 1.75 2rlpA3 LEU 59 HB3 0.02 0.01 0.11 -0.04 1.64 1.74 2rlpA3 LEU 59 HG 0.02 0.03 0.04 -0.04 1.64 1.68 2rlpA3 LEU 59 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.86 2rlpA3 LEU 59 HD23 0.02 0.00 0.03 -0.04 0.89 0.89 2rlpA3 GLY 60 H 0.02 0.14 -0.17 -0.55 8.43 7.87 2rlpA3 GLY 60 HA2 0.02 0.07 0.42 -0.51 4.01 4.02 2rlpA3 GLY 60 HA3 0.02 0.07 0.28 -0.51 4.01 3.87 2rlpA3 ASN 61 H 0.03 0.11 0.07 -0.55 8.53 8.19 2rlpA3 ASN 61 HA 0.04 0.04 0.39 -0.75 4.76 4.47 2rlpA3 ASN 61 HB2 0.05 -0.06 0.01 -0.04 2.88 2.84 2rlpA3 ASN 61 HB3 0.07 0.18 0.05 -0.04 2.79 3.05 2rlpA3 ASN 61 HD21 0.05 0.55 0.21 -0.04 7.03 7.79 2rlpA3 ASN 61 HD22 0.03 -0.06 0.03 -0.04 7.74 7.69 2rlpA3 VAL 62 H 0.06 0.15 0.06 -0.55 8.24 7.96 2rlpA3 VAL 62 HA 0.03 0.13 0.63 -0.75 4.13 4.17 2rlpA3 VAL 62 HB -0.01 -0.08 0.05 -0.04 2.12 2.04 2rlpA3 VAL 62 HG13 -0.14 0.04 -0.19 -0.04 0.97 0.64 2rlpA3 VAL 62 HG23 -0.06 0.00 -0.34 -0.04 0.95 0.51 2rlpA3 ILE 63 H 0.07 0.25 0.22 -0.55 8.25 8.24 2rlpA3 ILE 63 HA 0.18 0.32 1.16 -0.75 4.18 5.09 2rlpA3 ILE 63 HB 0.07 -0.07 0.10 -0.04 1.89 1.95 2rlpA3 ILE 63 HG12 0.07 0.26 -0.26 -0.04 1.49 1.52 2rlpA3 ILE 63 HG13 0.06 -0.02 -0.07 -0.04 1.21 1.15 2rlpA3 ILE 63 HG23 0.10 0.00 -0.13 -0.04 0.93 0.87 2rlpA3 ILE 63 HD13 0.08 0.00 -0.15 -0.04 0.88 0.78 2rlpA3 MET 64 H 0.23 0.69 0.35 -0.55 8.47 9.19 2rlpA3 MET 64 HA 0.15 -0.12 1.20 -0.75 4.52 4.99 2rlpA3 MET 64 HB2 0.33 -0.02 0.04 -0.04 2.15 2.46 2rlpA3 MET 64 HB3 0.31 0.10 0.08 -0.04 2.03 2.48 2rlpA3 MET 64 HG2 0.09 -0.03 -0.14 -0.04 2.63 2.51 2rlpA3 MET 64 HG3 0.13 -0.05 -0.34 -0.04 2.56 2.27 2rlpA3 MET 64 HE3 0.14 -0.04 -0.32 -0.04 2.10 1.84 2rlpA3 VAL 65 H 0.21 0.84 0.35 -0.55 8.24 9.09 2rlpA3 VAL 65 HA 0.24 0.24 0.76 -0.75 4.13 4.61 2rlpA3 VAL 65 HB 0.09 0.00 -0.32 -0.04 2.12 1.85 2rlpA3 VAL 65 HG13 0.01 -0.00 -0.26 -0.04 0.97 0.67 2rlpA3 VAL 65 HG23 0.01 0.00 -0.48 -0.04 0.95 0.44 2rlpA3 CYS 66 H -0.42 0.82 0.26 -0.55 8.50 8.61 2rlpA3 CYS 66 HA -1.08 0.15 0.62 -0.75 4.58 3.52 2rlpA3 CYS 66 HB2 -2.15 0.11 0.10 -0.04 2.97 0.99 2rlpA3 CYS 66 HB3 -0.56 -0.17 0.32 -0.04 2.97 2.52 2rlpA3 ARG 67 H -0.31 0.92 0.31 -0.55 8.46 8.83 2rlpA3 ARG 67 HA -0.14 -0.01 0.69 -0.75 4.34 4.12 2rlpA3 ARG 67 HB2 -0.09 0.04 -0.27 -0.04 1.90 1.54 2rlpA3 ARG 67 HB3 -0.08 0.05 0.02 -0.04 1.80 1.75 2rlpA3 ARG 67 HG2 -0.05 0.01 -0.18 -0.04 1.67 1.41 2rlpA3 ARG 67 HG3 -0.06 -0.03 0.04 -0.04 1.67 1.58 2rlpA3 ARG 67 HD2 -0.03 0.00 -0.05 -0.04 3.22 3.11 2rlpA3 ARG 67 HD3 -0.03 0.01 -0.07 -0.04 3.22 3.09 2rlpA3 LYS 68 H -0.09 0.16 0.12 -0.55 8.42 8.05 2rlpA3 LYS 68 HA -0.06 0.05 0.31 -0.75 4.32 3.87 2rlpA3 LYS 68 HB2 -0.05 0.25 0.05 -0.04 1.87 2.08 2rlpA3 LYS 68 HB3 -0.04 0.03 0.23 -0.04 1.79 1.97 2rlpA3 LYS 68 HG2 -0.05 -0.08 -0.15 -0.04 1.46 1.14 2rlpA3 LYS 68 HG3 -0.03 0.04 -0.04 -0.04 1.46 1.39 2rlpA3 LYS 68 HD2 -0.03 0.03 0.03 -0.04 1.69 1.69 2rlpA3 LYS 68 HD3 -0.04 -0.02 0.07 -0.04 1.68 1.65 2rlpA3 LYS 68 HE2 -0.02 0.02 -0.00 -0.04 2.99 2.94 2rlpA3 LYS 68 HE3 -0.02 0.01 0.01 -0.04 2.99 2.95 2rlpA3 GLY 69 H -0.14 -0.00 -0.37 -0.55 8.43 7.37 2rlpA3 GLY 69 HA2 -0.10 0.05 -0.06 -0.51 4.01 3.39 2rlpA3 GLY 69 HA3 -0.05 0.19 0.53 -0.51 4.01 4.16 2rlpA3 GLU 70 H -0.11 0.30 -0.65 -0.55 8.60 7.59 2rlpA3 GLU 70 HA -0.01 0.23 1.02 -0.75 4.29 4.77 2rlpA3 GLU 70 HB2 0.03 0.03 0.00 -0.04 2.09 2.12 2rlpA3 GLU 70 HB3 -0.00 0.02 -0.08 -0.04 1.99 1.89 2rlpA3 GLU 70 HG2 -0.04 0.06 -0.01 -0.04 2.34 2.31 2rlpA3 GLU 70 HG3 -0.03 -0.02 -0.20 -0.04 2.34 2.04 2rlpA3 TRP 71 H 0.22 0.19 0.09 -0.55 7.97 7.93 2rlpA3 TRP 71 HA -0.03 0.14 0.92 -0.75 4.62 4.89 2rlpA3 TRP 71 HB2 -0.06 0.02 0.13 -0.04 3.23 3.27 2rlpA3 TRP 71 HB3 -0.06 0.00 -0.04 -0.04 3.23 3.09 2rlpA3 TRP 71 HD1 -0.08 0.01 -0.20 -0.04 7.22 6.92 2rlpA3 TRP 71 HE1 -0.10 0.73 -0.01 -0.04 10.20 10.78 2rlpA3 TRP 71 HE3 -0.09 -0.04 -0.30 -0.04 7.59 7.12 2rlpA3 TRP 71 HZ2 -0.24 0.03 -0.06 -0.04 7.44 7.13 2rlpA3 TRP 71 HZ3 -0.11 0.00 -0.24 -0.04 7.13 6.74 2rlpA3 TRP 71 HH2 -0.19 -0.01 -0.18 -0.04 7.19 6.77 2rlpA3 VAL 72 H 0.06 0.75 0.39 -0.55 8.24 8.89 2rlpA3 VAL 72 HA 0.06 0.21 0.91 -0.75 4.13 4.56 2rlpA3 VAL 72 HB 0.02 -0.04 0.05 -0.04 2.12 2.10 2rlpA3 VAL 72 HG13 -0.01 0.04 -0.15 -0.04 0.97 0.80 2rlpA3 VAL 72 HG23 -0.01 0.03 -0.16 -0.04 0.95 0.77 2rlpA3 ALA 73 H 0.03 0.19 0.09 -0.55 8.40 8.17 2rlpA3 ALA 73 HA 0.07 0.11 0.76 -0.75 4.34 4.52 2rlpA3 ALA 73 HB3 0.01 0.03 -0.03 -0.04 1.41 1.38 2rlpA3 LEU 74 H 0.08 0.19 0.28 -0.55 8.37 8.38 2rlpA3 LEU 74 HA 0.04 0.04 0.45 -0.75 4.35 4.13 2rlpA3 LEU 74 HB2 0.08 -0.06 -0.27 -0.04 1.64 1.35 2rlpA3 LEU 74 HB3 0.07 0.12 -0.15 -0.04 1.64 1.64 2rlpA3 LEU 74 HG 0.04 -0.00 -0.03 -0.04 1.64 1.61 2rlpA3 LEU 74 HD13 0.06 -0.01 -0.12 -0.04 0.93 0.81 2rlpA3 LEU 74 HD23 0.04 -0.00 -0.25 -0.04 0.89 0.64 2rlpA3 ASN 75 H 0.05 0.50 0.01 -0.55 8.53 8.54 2rlpA3 ASN 75 HA 0.02 0.28 0.81 -0.75 4.76 5.12 2rlpA3 ASN 75 HB2 0.03 0.04 -0.04 -0.04 2.88 2.87 2rlpA3 ASN 75 HB3 0.03 -0.05 0.24 -0.04 2.79 2.97 2rlpA3 ASN 75 HD21 0.02 0.08 0.04 -0.04 7.03 7.13 2rlpA3 ASN 75 HD22 0.02 -0.01 0.01 -0.04 7.74 7.72 2rlpA3 PRO 76 HA -0.01 0.11 0.44 -0.51 4.44 4.48 2rlpA3 PRO 76 HB2 -0.00 0.04 0.03 -0.04 2.28 2.31 2rlpA3 PRO 76 HB3 0.00 0.01 0.10 -0.04 2.02 2.10 2rlpA3 PRO 76 HG2 0.00 0.02 -0.02 -0.04 2.03 1.99 2rlpA3 PRO 76 HG3 0.01 0.06 0.03 -0.04 2.03 2.09 2rlpA3 PRO 76 HD2 0.01 0.09 0.14 -0.04 3.68 3.87 2rlpA3 PRO 76 HD3 0.01 0.38 -0.16 -0.04 3.65 3.84 2rlpA3 LEU 77 H 0.01 0.05 -0.42 -0.55 8.37 7.46 2rlpA3 LEU 77 HA -0.00 0.12 0.40 -0.75 4.35 4.11 2rlpA3 LEU 77 HB2 0.01 -0.01 -0.06 -0.04 1.64 1.54 2rlpA3 LEU 77 HB3 0.01 0.01 0.04 -0.04 1.64 1.66 2rlpA3 LEU 77 HG 0.01 -0.03 0.02 -0.04 1.64 1.59 2rlpA3 LEU 77 HD13 0.01 0.01 -0.01 -0.04 0.93 0.90 2rlpA3 LEU 77 HD23 0.00 0.01 -0.12 -0.04 0.89 0.74 2rlpA3 ARG 78 H 0.00 0.08 -0.41 -0.55 8.46 7.58 2rlpA3 ARG 78 HA 0.00 0.13 0.89 -0.75 4.34 4.61 2rlpA3 ARG 78 HB2 0.01 -0.01 0.07 -0.04 1.90 1.93 2rlpA3 ARG 78 HB3 0.01 0.06 -0.19 -0.04 1.80 1.63 2rlpA3 ARG 78 HG2 0.01 -0.13 -0.11 -0.04 1.67 1.40 2rlpA3 ARG 78 HG3 0.02 0.13 -0.18 -0.04 1.67 1.59 2rlpA3 ARG 78 HD2 0.02 -0.04 -0.11 -0.04 3.22 3.04 2rlpA3 ARG 78 HD3 0.01 0.08 0.03 -0.04 3.22 3.30 2rlpA3 LYS 79 H -0.01 0.37 0.26 -0.55 8.42 8.49 2rlpA3 LYS 79 HA -0.06 0.06 0.47 -0.75 4.32 4.03 2rlpA3 LYS 79 HB2 -0.04 0.01 -0.01 -0.04 1.87 1.79 2rlpA3 LYS 79 HB3 -0.03 0.11 -0.15 -0.04 1.79 1.68 2rlpA3 LYS 79 HG2 -0.00 0.02 -0.02 -0.04 1.46 1.42 2rlpA3 LYS 79 HG3 0.00 -0.02 -0.26 -0.04 1.46 1.15 2rlpA3 LYS 79 HD2 -0.01 0.03 -0.09 -0.04 1.69 1.59 2rlpA3 LYS 79 HD3 0.00 -0.02 -0.05 -0.04 1.68 1.57 2rlpA3 LYS 79 HE2 0.01 -0.01 -0.12 -0.04 2.99 2.83 2rlpA3 LYS 79 HE3 -0.01 0.01 -0.08 -0.04 2.99 2.88 2rlpA3 CYS 80 H -0.09 0.13 0.04 -0.55 8.50 8.03 2rlpA3 CYS 80 HA 0.01 0.22 1.15 -0.75 4.58 5.20 2rlpA3 CYS 80 HB2 -0.16 0.02 0.03 -0.04 2.97 2.81 2rlpA3 CYS 80 HB3 -0.03 0.17 0.06 -0.04 2.97 3.12 2rlpA3 GLN 81 H 0.07 0.60 0.41 -0.55 8.47 9.00 2rlpA3 GLN 81 HA 0.14 0.09 0.71 -0.75 4.36 4.54 2rlpA3 GLN 81 HB2 0.06 0.07 0.10 -0.04 2.15 2.35 2rlpA3 GLN 81 HB3 0.07 -0.03 0.11 -0.04 2.02 2.13 2rlpA3 GLN 81 HG2 0.04 -0.02 -0.10 -0.04 2.40 2.28 2rlpA3 GLN 81 HG3 0.03 0.05 -0.15 -0.04 2.39 2.27 2rlpA3 GLN 81 HE21 0.03 -0.01 0.00 -0.04 6.97 6.95 2rlpA3 GLN 81 HE22 0.02 -0.03 0.01 -0.04 7.69 7.66 2rlpA3 LYS 82 H 0.15 0.05 0.19 -0.55 8.42 8.25 2rlpA3 LYS 82 HA -0.12 0.17 0.57 -0.75 4.32 4.19 2rlpA3 LYS 82 HB2 0.03 -0.10 0.10 -0.04 1.87 1.85 2rlpA3 LYS 82 HB3 -0.02 0.01 0.13 -0.04 1.79 1.87 2rlpA3 LYS 82 HG2 0.11 -0.09 0.14 -0.04 1.46 1.58 2rlpA3 LYS 82 HG3 0.01 -0.02 0.05 -0.04 1.46 1.47 2rlpA3 LYS 82 HD2 -0.08 0.18 0.16 -0.04 1.69 1.90 2rlpA3 LYS 82 HD3 -0.44 -0.01 0.04 -0.04 1.68 1.23 2rlpA3 LYS 82 HE2 -0.03 -0.01 0.03 -0.04 2.99 2.93 2rlpA3 LYS 82 HE3 0.13 -0.10 0.03 -0.04 2.99 3.01 2rlpA3 ARG 83 H -0.13 0.55 0.40 -0.55 8.46 8.73 2rlpA3 ARG 83 HA -0.00 0.12 0.67 -0.75 4.34 4.37 2rlpA3 ARG 83 HB2 -0.05 0.07 -0.00 -0.04 1.90 1.88 2rlpA3 ARG 83 HB3 -0.07 -0.03 -0.24 -0.04 1.80 1.43 2rlpA3 ARG 83 HG2 -0.24 0.13 -0.10 -0.04 1.67 1.42 2rlpA3 ARG 83 HG3 -0.09 -0.18 -0.13 -0.04 1.67 1.23 2rlpA3 ARG 83 HD2 -0.12 -0.03 -0.02 -0.04 3.22 3.01 2rlpA3 ARG 83 HD3 -0.16 0.04 -0.07 -0.04 3.22 2.99 2rlpA3 PRO 84 HA 0.06 0.26 0.75 -0.51 4.44 5.01 2rlpA3 PRO 84 HB2 0.09 -0.08 0.05 -0.04 2.28 2.29 2rlpA3 PRO 84 HB3 0.07 0.02 0.13 -0.04 2.02 2.20 2rlpA3 PRO 84 HG2 0.03 0.03 0.04 -0.04 2.03 2.09 2rlpA3 PRO 84 HG3 0.04 0.01 0.06 -0.04 2.03 2.10 2rlpA3 PRO 84 HD2 0.01 0.08 0.20 -0.04 3.68 3.93 2rlpA3 PRO 84 HD3 0.03 0.19 0.19 -0.04 3.65 4.01 2rlpA3 CYS 85 H 0.13 0.60 0.17 -0.55 8.50 8.86 2rlpA3 CYS 85 HA -0.09 0.26 0.75 -0.75 4.58 4.75 2rlpA3 CYS 85 HB2 0.02 0.01 -0.19 -0.04 2.97 2.76 2rlpA3 CYS 85 HB3 -0.97 -0.05 -0.12 -0.04 2.97 1.79 2rlpA3 GLY 86 H 0.19 -0.01 0.04 -0.55 8.43 8.10 2rlpA3 GLY 86 HA2 0.13 -0.00 0.29 -0.51 4.01 3.92 2rlpA3 GLY 86 HA3 0.13 0.11 0.43 -0.51 4.01 4.17 2rlpA3 HIS 87 H 0.10 0.11 0.15 -0.55 8.41 8.22 2rlpA3 HIS 87 HA -0.54 0.17 0.55 -0.75 4.63 4.06 2rlpA3 HIS 87 HB2 -0.08 -0.07 0.05 -0.04 3.26 3.12 2rlpA3 HIS 87 HB3 -0.09 -0.05 0.15 -0.04 3.20 3.17 2rlpA3 HIS 87 HD2 -0.14 -0.01 -0.01 -0.04 6.97 6.76 2rlpA3 HIS 87 HE1 -0.02 -0.12 -0.02 -0.04 7.75 7.55 2rlpA3 PRO 88 HA -1.24 0.04 0.41 -0.51 4.44 3.14 2rlpA3 PRO 88 HB2 -1.25 0.01 0.09 -0.04 2.28 1.09 2rlpA3 PRO 88 HB3 -2.99 0.01 0.00 -0.04 2.02 -0.99 2rlpA3 PRO 88 HG2 -0.92 0.02 -0.00 -0.04 2.03 1.08 2rlpA3 PRO 88 HG3 -1.13 0.00 -0.01 -0.04 2.03 0.84 2rlpA3 PRO 88 HD2 -0.57 0.04 0.14 -0.04 3.68 3.26 2rlpA3 PRO 88 HD3 -0.98 0.24 0.12 -0.04 3.65 3.00 2rlpA3 GLY 89 H -0.40 0.51 0.15 -0.55 8.43 8.15 2rlpA3 GLY 89 HA2 -0.24 0.01 0.28 -0.51 4.01 3.54 2rlpA3 GLY 89 HA3 -0.32 0.05 0.38 -0.51 4.01 3.60 2rlpA3 ASP 90 H -0.19 0.17 0.08 -0.55 8.40 7.91 2rlpA3 ASP 90 HA -0.28 0.19 0.72 -0.75 4.63 4.52 2rlpA3 ASP 90 HB2 0.03 0.06 -0.17 -0.04 2.71 2.59 2rlpA3 ASP 90 HB3 -0.02 -0.04 0.04 -0.04 2.70 2.64 2rlpA3 THR 91 H -0.06 0.27 -0.01 -0.55 8.28 7.93 2rlpA3 THR 91 HA -0.13 0.25 1.00 -0.75 4.39 4.76 2rlpA3 THR 91 HB -0.18 0.08 -0.09 -0.04 4.32 4.09 2rlpA3 THR 91 HG23 0.11 0.05 -0.03 -0.04 1.22 1.31 2rlpA3 PRO 92 HA 0.04 0.15 0.52 -0.51 4.44 4.65 2rlpA3 PRO 92 HB2 0.11 0.03 0.12 -0.04 2.28 2.50 2rlpA3 PRO 92 HB3 0.08 0.02 0.06 -0.04 2.02 2.13 2rlpA3 PRO 92 HG2 0.32 0.04 -0.03 -0.04 2.03 2.32 2rlpA3 PRO 92 HG3 0.13 0.04 0.02 -0.04 2.03 2.17 2rlpA3 PRO 92 HD2 0.19 0.09 0.17 -0.04 3.68 4.09 2rlpA3 PRO 92 HD3 0.07 0.23 -0.05 -0.04 3.65 3.85 2rlpA3 PHE 93 H -0.24 0.00 -0.55 -0.55 8.34 7.00 2rlpA3 PHE 93 HA -0.04 0.20 0.73 -0.75 4.62 4.76 2rlpA3 PHE 93 HB2 -0.04 0.00 0.13 -0.04 3.15 3.20 2rlpA3 PHE 93 HB3 -0.01 0.03 -0.15 -0.04 3.06 2.88 2rlpA3 PHE 93 HD2 0.04 -0.01 -0.08 -0.04 7.28 7.19 2rlpA3 PHE 93 HE2 0.05 0.05 0.01 -0.04 7.38 7.45 2rlpA3 PHE 93 HZ 0.02 -0.02 -0.00 -0.04 7.32 7.28 2rlpA3 GLY 94 H -0.16 0.29 -0.05 -0.55 8.43 7.96 2rlpA3 GLY 94 HA2 -0.16 0.17 0.93 -0.51 4.01 4.44 2rlpA3 GLY 94 HA3 -0.17 0.02 0.22 -0.51 4.01 3.57 2rlpA3 THR 95 H -0.49 0.22 0.14 -0.55 8.28 7.60 2rlpA3 THR 95 HA -0.25 0.14 0.88 -0.75 4.39 4.40 2rlpA3 THR 95 HB -0.20 0.43 0.31 -0.04 4.32 4.82 2rlpA3 THR 95 HG23 -0.19 -0.01 0.14 -0.04 1.22 1.12 2rlpA3 PHE 96 H -0.44 0.25 0.27 -0.55 8.34 7.87 2rlpA3 PHE 96 HA -0.12 0.17 0.61 -0.75 4.62 4.52 2rlpA3 PHE 96 HB2 0.07 -0.02 -0.20 -0.04 3.15 2.96 2rlpA3 PHE 96 HB3 -0.02 0.09 -0.13 -0.04 3.06 2.95 2rlpA3 PHE 96 HD2 0.04 0.00 -0.39 -0.04 7.28 6.89 2rlpA3 PHE 96 HE2 0.21 -0.01 -0.12 -0.04 7.38 7.41 2rlpA3 PHE 96 HZ 0.26 -0.01 -0.06 -0.04 7.32 7.46 2rlpA3 THR 97 H 0.22 0.74 0.34 -0.55 8.28 9.03 2rlpA3 THR 97 HA 0.04 0.16 1.03 -0.75 4.39 4.85 2rlpA3 THR 97 HB 0.04 0.05 0.04 -0.04 4.32 4.40 2rlpA3 THR 97 HG23 -0.02 -0.00 -0.10 -0.04 1.22 1.06 2rlpA3 LEU 98 H 0.07 0.17 0.23 -0.55 8.37 8.30 2rlpA3 LEU 98 HA 0.18 0.33 1.06 -0.75 4.35 5.16 2rlpA3 LEU 98 HB2 0.03 0.03 0.22 -0.04 1.64 1.88 2rlpA3 LEU 98 HB3 0.06 -0.04 0.07 -0.04 1.64 1.70 2rlpA3 LEU 98 HG 0.24 -0.03 -0.14 -0.04 1.64 1.67 2rlpA3 LEU 98 HD13 -0.29 0.05 -0.30 -0.04 0.93 0.35 2rlpA3 LEU 98 HD23 0.43 0.02 -0.19 -0.04 0.89 1.12 2rlpA3 THR 99 H 0.08 0.27 0.35 -0.55 8.28 8.43 2rlpA3 THR 99 HA 0.02 0.25 1.01 -0.75 4.39 4.90 2rlpA3 THR 99 HB 0.03 0.04 -0.09 -0.04 4.32 4.26 2rlpA3 THR 99 HG23 0.01 0.02 0.10 -0.04 1.22 1.30 2rlpA3 GLY 100 H 0.02 0.17 0.08 -0.55 8.43 8.15 2rlpA3 GLY 100 HA2 -0.02 0.23 0.87 -0.51 4.01 4.58 2rlpA3 GLY 100 HA3 -0.03 0.11 0.27 -0.51 4.01 3.86 2rlpA3 GLY 101 H -0.00 0.20 -0.01 -0.55 8.43 8.08 2rlpA3 GLY 101 HA2 -0.02 0.08 0.32 -0.51 4.01 3.88 2rlpA3 GLY 101 HA3 -0.02 0.17 0.60 -0.51 4.01 4.26 2rlpA3 ASN 102 H -0.04 0.17 0.12 -0.55 8.53 8.25 2rlpA3 ASN 102 HA -0.06 0.20 0.72 -0.75 4.76 4.87 2rlpA3 ASN 102 HB2 -0.03 -0.01 0.04 -0.04 2.88 2.83 2rlpA3 ASN 102 HB3 -0.05 0.00 0.05 -0.04 2.79 2.76 2rlpA3 ASN 102 HD21 -0.04 0.01 0.05 -0.04 7.03 7.02 2rlpA3 ASN 102 HD22 -0.03 -0.02 0.03 -0.04 7.74 7.68 2rlpA3 VAL 103 H -0.09 0.13 -0.25 -0.55 8.24 7.48 2rlpA3 VAL 103 HA -0.38 0.33 1.00 -0.75 4.13 4.32 2rlpA3 VAL 103 HB -0.06 -0.07 -0.32 -0.04 2.12 1.63 2rlpA3 VAL 103 HG13 0.01 0.01 -0.27 -0.04 0.97 0.68 2rlpA3 VAL 103 HG23 -0.00 0.04 0.01 -0.04 0.95 0.95 2rlpA3 PHE 104 H -0.01 0.16 0.03 -0.55 8.34 7.97 2rlpA3 PHE 104 HA 0.19 0.25 0.78 -0.75 4.62 5.09 2rlpA3 PHE 104 HB2 0.18 -0.11 0.24 -0.04 3.15 3.42 2rlpA3 PHE 104 HB3 0.33 0.06 0.08 -0.04 3.06 3.50 2rlpA3 PHE 104 HD2 0.41 -0.04 -0.07 -0.04 7.28 7.54 2rlpA3 PHE 104 HE2 0.29 -0.01 -0.09 -0.04 7.38 7.53 2rlpA3 PHE 104 HZ 0.47 0.01 -0.06 -0.04 7.32 7.69 2rlpA3 GLU 105 H 0.06 0.37 0.03 -0.55 8.60 8.51 2rlpA3 GLU 105 HA 0.02 0.34 0.88 -0.75 4.29 4.77 2rlpA3 GLU 105 HB2 0.00 0.07 -0.02 -0.04 2.09 2.11 2rlpA3 GLU 105 HB3 0.03 -0.07 -0.23 -0.04 1.99 1.68 2rlpA3 GLU 105 HG2 -0.00 -0.15 -0.20 -0.04 2.34 1.95 2rlpA3 GLU 105 HG3 -0.03 0.08 -0.32 -0.04 2.34 2.03 2rlpA3 TYR 106 H -0.00 0.56 0.14 -0.55 8.29 8.44 2rlpA3 TYR 106 HA -0.26 -0.01 0.39 -0.75 4.56 3.92 2rlpA3 TYR 106 HB2 -0.24 0.08 0.12 -0.04 3.06 2.99 2rlpA3 TYR 106 HB3 -0.31 -0.03 0.29 -0.04 2.98 2.89 2rlpA3 TYR 106 HD2 -0.38 0.04 -0.25 -0.04 7.15 6.52 2rlpA3 TYR 106 HE2 -0.14 -0.12 -0.04 -0.04 6.85 6.52 2rlpA3 GLY 107 H -0.39 0.22 0.30 -0.55 8.43 8.01 2rlpA3 GLY 107 HA2 -0.45 -0.01 0.36 -0.51 4.01 3.40 2rlpA3 GLY 107 HA3 -0.28 0.24 0.97 -0.51 4.01 4.43 2rlpA3 VAL 108 H -0.14 0.50 0.16 -0.55 8.24 8.22 2rlpA3 VAL 108 HA -0.01 0.06 0.79 -0.75 4.13 4.22 2rlpA3 VAL 108 HB 0.11 -0.14 0.06 -0.04 2.12 2.10 2rlpA3 VAL 108 HG13 0.00 0.07 -0.23 -0.04 0.97 0.77 2rlpA3 VAL 108 HG23 0.23 0.07 -0.03 -0.04 0.95 1.19 2rlpA3 LYS 109 H 0.06 0.08 0.22 -0.55 8.42 8.23 2rlpA3 LYS 109 HA 0.23 0.15 0.96 -0.75 4.32 4.90 2rlpA3 LYS 109 HB2 -0.00 0.06 0.02 -0.04 1.87 1.91 2rlpA3 LYS 109 HB3 0.03 -0.04 0.14 -0.04 1.79 1.88 2rlpA3 LYS 109 HG2 0.14 0.02 -0.50 -0.04 1.46 1.07 2rlpA3 LYS 109 HG3 0.18 -0.04 -0.21 -0.04 1.46 1.36 2rlpA3 LYS 109 HD2 -0.14 0.00 -0.06 -0.04 1.69 1.45 2rlpA3 LYS 109 HD3 -0.44 -0.00 -0.13 -0.04 1.68 1.07 2rlpA3 LYS 109 HE2 -0.81 -0.03 -0.09 -0.04 2.99 2.02 2rlpA3 LYS 109 HE3 -0.20 0.03 -0.05 -0.04 2.99 2.73 2rlpA3 ALA 110 H 0.38 0.76 0.17 -0.55 8.40 9.17 2rlpA3 ALA 110 HA 0.27 0.26 0.93 -0.75 4.34 5.05 2rlpA3 ALA 110 HB3 -0.18 0.02 0.08 -0.04 1.41 1.28 2rlpA3 VAL 111 H 0.20 0.77 0.22 -0.55 8.24 8.88 2rlpA3 VAL 111 HA 0.22 0.05 0.74 -0.75 4.13 4.38 2rlpA3 VAL 111 HB 0.11 -0.06 0.16 -0.04 2.12 2.29 2rlpA3 VAL 111 HG13 0.09 0.01 -0.12 -0.04 0.97 0.91 2rlpA3 VAL 111 HG23 0.05 0.02 -0.03 -0.04 0.95 0.95 2rlpA3 TYR 112 H 0.27 0.64 0.44 -0.55 8.29 9.08 2rlpA3 TYR 112 HA 0.14 0.12 0.84 -0.75 4.56 4.90 2rlpA3 TYR 112 HB2 0.01 -0.02 -0.04 -0.04 3.06 2.96 2rlpA3 TYR 112 HB3 0.03 -0.02 0.00 -0.04 2.98 2.95 2rlpA3 TYR 112 HD2 -0.01 -0.05 -0.19 -0.04 7.15 6.87 2rlpA3 TYR 112 HE2 -0.04 -0.09 -0.09 -0.04 6.85 6.58 2rlpA3 THR 113 H -0.22 0.53 0.24 -0.55 8.28 8.28 2rlpA3 THR 113 HA 0.03 0.05 0.42 -0.75 4.39 4.14 2rlpA3 THR 113 HB -0.01 -0.02 -0.18 -0.04 4.32 4.07 2rlpA3 THR 113 HG23 0.04 -0.00 0.07 -0.04 1.22 1.29 2rlpA3 CYS 114 H 0.01 0.34 0.28 -0.55 8.50 8.58 2rlpA3 CYS 114 HA -0.13 0.14 1.07 -0.75 4.58 4.91 2rlpA3 CYS 114 HB2 0.10 0.07 0.18 -0.04 2.97 3.28 2rlpA3 CYS 114 HB3 -0.06 -0.00 0.05 -0.04 2.97 2.92 2rlpA3 ASN 115 H 0.10 0.82 0.39 -0.55 8.53 9.29 2rlpA3 ASN 115 HA 0.04 0.21 0.77 -0.75 4.76 5.03 2rlpA3 ASN 115 HB2 0.28 -0.06 0.07 -0.04 2.88 3.13 2rlpA3 ASN 115 HB3 0.14 -0.18 0.18 -0.04 2.79 2.89 2rlpA3 ASN 115 HD21 0.03 -0.03 -0.05 -0.04 7.03 6.94 2rlpA3 ASN 115 HD22 -0.07 0.06 -0.07 -0.04 7.74 7.61 2rlpA3 GLU 116 H 0.06 0.13 0.16 -0.55 8.60 8.40 2rlpA3 GLU 116 HA 0.03 0.22 0.69 -0.75 4.29 4.48 2rlpA3 GLU 116 HB2 0.02 0.03 0.11 -0.04 2.09 2.21 2rlpA3 GLU 116 HB3 0.03 -0.07 0.15 -0.04 1.99 2.06 2rlpA3 GLU 116 HG2 0.01 0.02 -0.18 -0.04 2.34 2.15 2rlpA3 GLU 116 HG3 0.02 0.04 0.04 -0.04 2.34 2.39 2rlpA3 GLY 117 H 0.06 0.01 0.05 -0.55 8.43 8.01 2rlpA3 GLY 117 HA2 -0.06 0.13 0.44 -0.51 4.01 4.01 2rlpA3 GLY 117 HA3 -0.09 0.02 0.28 -0.51 4.01 3.71 2rlpA3 TYR 118 H 0.19 -0.11 -0.43 -0.55 8.29 7.39 2rlpA3 TYR 118 HA 0.05 0.55 0.82 -0.75 4.56 5.23 2rlpA3 TYR 118 HB2 0.03 -0.14 0.11 -0.04 3.06 3.02 2rlpA3 TYR 118 HB3 0.08 0.04 -0.13 -0.04 2.98 2.92 2rlpA3 TYR 118 HD2 0.06 -0.08 -0.14 -0.04 7.15 6.96 2rlpA3 TYR 118 HE2 0.03 -0.01 -0.06 -0.04 6.85 6.77 2rlpA3 GLN 119 H 0.11 0.02 0.02 -0.55 8.47 8.07 2rlpA3 GLN 119 HA 0.11 0.14 1.13 -0.75 4.36 4.99 2rlpA3 GLN 119 HB2 0.07 -0.09 0.21 -0.04 2.15 2.30 2rlpA3 GLN 119 HB3 0.09 0.10 0.10 -0.04 2.02 2.27 2rlpA3 GLN 119 HG2 0.06 0.08 -0.08 -0.04 2.40 2.42 2rlpA3 GLN 119 HG3 0.05 0.00 -0.46 -0.04 2.39 1.94 2rlpA3 GLN 119 HE21 0.02 0.39 0.04 -0.04 6.97 7.38 2rlpA3 GLN 119 HE22 0.02 -0.09 0.02 -0.04 7.69 7.60 2rlpA3 LEU 120 H 0.10 0.27 0.20 -0.55 8.37 8.40 2rlpA3 LEU 120 HA 0.16 0.23 0.49 -0.75 4.35 4.48 2rlpA3 LEU 120 HB2 0.04 0.04 -0.28 -0.04 1.64 1.40 2rlpA3 LEU 120 HB3 0.27 0.22 -0.19 -0.04 1.64 1.89 2rlpA3 LEU 120 HG 0.13 -0.19 -0.40 -0.04 1.64 1.14 2rlpA3 LEU 120 HD13 0.04 -0.01 -0.54 -0.04 0.93 0.38 2rlpA3 LEU 120 HD23 0.22 0.02 -0.19 -0.04 0.89 0.90 2rlpA3 LEU 121 H 0.06 0.56 0.21 -0.55 8.37 8.66 2rlpA3 LEU 121 HA 0.03 0.18 0.97 -0.75 4.35 4.77 2rlpA3 LEU 121 HB2 0.02 -0.03 0.11 -0.04 1.64 1.70 2rlpA3 LEU 121 HB3 0.01 -0.02 0.09 -0.04 1.64 1.68 2rlpA3 LEU 121 HG 0.02 0.00 0.02 -0.04 1.64 1.65 2rlpA3 LEU 121 HD13 0.03 -0.00 -0.08 -0.04 0.93 0.83 2rlpA3 LEU 121 HD23 0.06 0.05 -0.03 -0.04 0.89 0.93 2rlpA3 GLY 122 H 0.01 0.18 0.12 -0.55 8.43 8.20 2rlpA3 GLY 122 HA2 -0.01 0.00 0.28 -0.51 4.01 3.77 2rlpA3 GLY 122 HA3 -0.03 0.25 0.91 -0.51 4.01 4.63 2rlpA3 GLU 123 H -0.02 0.07 0.16 -0.55 8.60 8.26 2rlpA3 GLU 123 HA 0.01 0.23 0.81 -0.75 4.29 4.59 2rlpA3 GLU 123 HB2 -0.01 -0.02 0.10 -0.04 2.09 2.12 2rlpA3 GLU 123 HB3 0.01 0.04 0.05 -0.04 1.99 2.04 2rlpA3 GLU 123 HG2 -0.00 0.03 0.01 -0.04 2.34 2.33 2rlpA3 GLU 123 HG3 0.00 0.06 -0.04 -0.04 2.34 2.32 2rlpA3 ILE 124 H -0.05 -0.03 0.08 -0.55 8.25 7.70 2rlpA3 ILE 124 HA -0.03 0.15 0.79 -0.75 4.18 4.34 2rlpA3 ILE 124 HB -0.18 0.01 0.25 -0.04 1.89 1.93 2rlpA3 ILE 124 HG12 -0.07 -0.14 0.03 -0.04 1.49 1.27 2rlpA3 ILE 124 HG13 -0.13 0.02 0.04 -0.04 1.21 1.10 2rlpA3 ILE 124 HG23 -0.61 0.04 0.01 -0.04 0.93 0.33 2rlpA3 ILE 124 HD13 -0.04 0.03 -0.11 -0.04 0.88 0.72 2rlpA3 ASN 125 H 0.12 0.24 0.09 -0.55 8.53 8.43 2rlpA3 ASN 125 HA 0.05 0.15 0.44 -0.75 4.76 4.64 2rlpA3 ASN 125 HB2 0.14 0.14 0.17 -0.04 2.88 3.28 2rlpA3 ASN 125 HB3 0.09 0.01 -0.08 -0.04 2.79 2.78 2rlpA3 ASN 125 HD21 0.16 0.05 0.06 -0.04 7.03 7.26 2rlpA3 ASN 125 HD22 0.12 -0.04 -0.04 -0.04 7.74 7.75 2rlpA3 TYR 126 H -0.13 0.29 -0.61 -0.55 8.29 7.29 2rlpA3 TYR 126 HA 0.07 0.27 0.80 -0.75 4.56 4.94 2rlpA3 TYR 126 HB2 0.07 -0.00 -0.13 -0.04 3.06 2.96 2rlpA3 TYR 126 HB3 0.06 0.02 -0.34 -0.04 2.98 2.69 2rlpA3 TYR 126 HD2 0.05 -0.06 -0.26 -0.04 7.15 6.84 2rlpA3 TYR 126 HE2 0.03 -0.01 -0.07 -0.04 6.85 6.76 2rlpA3 ARG 127 H 0.23 0.52 0.16 -0.55 8.46 8.81 2rlpA3 ARG 127 HA -0.06 0.02 0.41 -0.75 4.34 3.95 2rlpA3 ARG 127 HB2 0.09 0.17 0.09 -0.04 1.90 2.21 2rlpA3 ARG 127 HB3 -0.13 0.19 0.09 -0.04 1.80 1.91 2rlpA3 ARG 127 HG2 -0.20 -0.01 -0.03 -0.04 1.67 1.38 2rlpA3 ARG 127 HG3 -0.33 -0.10 -0.03 -0.04 1.67 1.18 2rlpA3 ARG 127 HD2 -0.31 -0.00 -0.29 -0.04 3.22 2.58 2rlpA3 ARG 127 HD3 -0.29 0.22 -0.25 -0.04 3.22 2.85 2rlpA3 GLU 128 H 0.24 0.16 0.15 -0.55 8.60 8.61 2rlpA3 GLU 128 HA 0.28 0.17 1.02 -0.75 4.29 5.01 2rlpA3 GLU 128 HB2 0.21 -0.06 0.08 -0.04 2.09 2.28 2rlpA3 GLU 128 HB3 0.05 0.13 -0.07 -0.04 1.99 2.06 2rlpA3 GLU 128 HG2 0.11 0.01 -0.02 -0.04 2.34 2.40 2rlpA3 GLU 128 HG3 0.43 -0.08 -0.10 -0.04 2.34 2.55 2rlpA3 CYS 129 H -0.16 0.58 0.27 -0.55 8.50 8.64 2rlpA3 CYS 129 HA -0.59 0.07 0.74 -0.75 4.58 4.04 2rlpA3 CYS 129 HB2 -1.65 0.02 -0.02 -0.04 2.97 1.27 2rlpA3 CYS 129 HB3 -0.48 -0.18 0.17 -0.04 2.97 2.43 2rlpA3 ASP 130 H -0.16 0.67 0.20 -0.55 8.40 8.56 2rlpA3 ASP 130 HA 0.21 0.23 0.91 -0.75 4.63 5.22 2rlpA3 ASP 130 HB2 0.03 0.02 -0.05 -0.04 2.71 2.67 2rlpA3 ASP 130 HB3 0.02 0.04 0.08 -0.04 2.70 2.80 2rlpA3 THR 131 H 0.04 0.10 0.12 -0.55 8.28 7.99 2rlpA3 THR 131 HA -0.36 0.11 0.19 -0.75 4.39 3.59 2rlpA3 THR 131 HB -0.15 -0.04 -0.10 -0.04 4.32 3.99 2rlpA3 THR 131 HG23 -0.18 0.05 -0.14 -0.04 1.22 0.91 2rlpA3 ASP 132 H -0.04 -0.03 -0.05 -0.55 8.40 7.74 2rlpA3 ASP 132 HA -0.05 0.23 0.87 -0.75 4.63 4.93 2rlpA3 ASP 132 HB2 -0.02 -0.03 0.03 -0.04 2.71 2.64 2rlpA3 ASP 132 HB3 -0.01 -0.03 0.04 -0.04 2.70 2.66 2rlpA3 GLY 133 H -0.04 -0.01 -0.13 -0.55 8.43 7.70 2rlpA3 GLY 133 HA2 -0.09 0.19 0.36 -0.51 4.01 3.97 2rlpA3 GLY 133 HA3 0.03 0.05 0.27 -0.51 4.01 3.85 2rlpA3 TRP 134 H 0.27 0.15 0.10 -0.55 7.97 7.95 2rlpA3 TRP 134 HA -0.00 0.08 0.66 -0.75 4.62 4.60 2rlpA3 TRP 134 HB2 -0.07 -0.00 -0.01 -0.04 3.23 3.10 2rlpA3 TRP 134 HB3 -0.07 0.12 -0.08 -0.04 3.23 3.16 2rlpA3 TRP 134 HD1 -0.07 -0.03 -0.00 -0.04 7.22 7.07 2rlpA3 TRP 134 HE1 -0.11 0.35 -0.40 -0.04 10.20 10.00 2rlpA3 TRP 134 HE3 -0.03 0.02 -0.61 -0.04 7.59 6.93 2rlpA3 TRP 134 HZ2 -0.07 0.10 -0.20 -0.04 7.44 7.23 2rlpA3 TRP 134 HZ3 0.03 -0.02 -0.07 -0.04 7.13 7.04 2rlpA3 TRP 134 HH2 0.32 -0.04 -0.13 -0.04 7.19 7.30 2rlpA3 THR 135 H 0.20 0.81 0.37 -0.55 8.28 9.11 2rlpA3 THR 135 HA 0.05 0.06 0.83 -0.75 4.39 4.57 2rlpA3 THR 135 HB 0.02 -0.04 0.07 -0.04 4.32 4.34 2rlpA3 THR 135 HG23 0.05 0.01 -0.03 -0.04 1.22 1.21 2rlpA3 ASN 136 H -0.00 0.04 0.14 -0.55 8.53 8.16 2rlpA3 ASN 136 HA -0.05 -0.05 0.33 -0.75 4.76 4.23 2rlpA3 ASN 136 HB2 -0.15 0.31 0.07 -0.04 2.88 3.07 2rlpA3 ASN 136 HB3 -0.14 -0.07 0.24 -0.04 2.79 2.78 2rlpA3 ASN 136 HD21 -0.17 0.01 -0.32 -0.04 7.03 6.51 2rlpA3 ASN 136 HD22 -0.14 -0.02 -0.06 -0.04 7.74 7.49 2rlpA3 ASP 137 H -0.11 0.04 0.11 -0.55 8.40 7.90 2rlpA3 ASP 137 HA -0.11 0.25 0.80 -0.75 4.63 4.82 2rlpA3 ASP 137 HB2 -0.07 -0.02 -0.06 -0.04 2.71 2.52 2rlpA3 ASP 137 HB3 -0.09 0.01 0.00 -0.04 2.70 2.58 2rlpA3 ILE 138 H -0.17 0.09 0.04 -0.55 8.25 7.66 2rlpA3 ILE 138 HA -0.36 0.24 0.52 -0.75 4.18 3.82 2rlpA3 ILE 138 HB -0.20 -0.08 0.10 -0.04 1.89 1.66 2rlpA3 ILE 138 HG12 -0.35 0.20 -0.16 -0.04 1.49 1.15 2rlpA3 ILE 138 HG13 -0.26 -0.09 -0.14 -0.04 1.21 0.68 2rlpA3 ILE 138 HG23 -0.36 0.04 -0.20 -0.04 0.93 0.37 2rlpA3 ILE 138 HD13 -0.20 -0.03 -0.06 -0.04 0.88 0.55 2rlpA3 PRO 139 HA -0.17 -0.01 0.49 -0.51 4.44 4.23 2rlpA3 PRO 139 HB2 -0.20 -0.03 -0.14 -0.04 2.28 1.86 2rlpA3 PRO 139 HB3 -0.15 0.11 0.07 -0.04 2.02 2.01 2rlpA3 PRO 139 HG2 -0.94 -0.02 -0.00 -0.04 2.03 1.03 2rlpA3 PRO 139 HG3 -0.21 0.06 -0.01 -0.04 2.03 1.82 2rlpA3 PRO 139 HD2 -0.52 0.05 0.20 -0.04 3.68 3.37 2rlpA3 PRO 139 HD3 -0.28 0.30 0.15 -0.04 3.65 3.78 2rlpA3 ILE 140 H -0.06 0.16 0.20 -0.55 8.25 8.00 2rlpA3 ILE 140 HA 0.06 0.09 0.47 -0.75 4.18 4.04 2rlpA3 ILE 140 HB 0.06 -0.10 0.19 -0.04 1.89 2.00 2rlpA3 ILE 140 HG12 0.07 -0.02 0.03 -0.04 1.49 1.52 2rlpA3 ILE 140 HG13 0.11 0.05 0.02 -0.04 1.21 1.35 2rlpA3 ILE 140 HG23 0.22 0.00 -0.17 -0.04 0.93 0.94 2rlpA3 ILE 140 HD13 -0.02 0.01 0.09 -0.04 0.88 0.91 2rlpA3 CYS 141 H 0.17 0.18 0.16 -0.55 8.50 8.47 2rlpA3 CYS 141 HA 0.34 0.25 0.35 -0.75 4.58 4.76 2rlpA3 CYS 141 HB2 0.30 0.01 0.06 -0.04 2.97 3.31 2rlpA3 CYS 141 HB3 0.34 -0.02 0.01 -0.04 2.97 3.26 2rlpA3 GLU 142 H 0.22 0.01 -0.43 -0.55 8.60 7.85 2rlpA3 GLU 142 HA 0.25 0.18 0.34 -0.75 4.29 4.31 2rlpA3 GLU 142 HB2 0.14 0.14 -0.45 -0.04 2.09 1.87 2rlpA3 GLU 142 HB3 0.09 -0.03 -0.16 -0.04 1.99 1.85 2rlpA3 GLU 142 HG2 0.04 -0.02 -0.05 -0.04 2.34 2.28 2rlpA3 GLU 142 HG3 0.01 -0.00 0.00 -0.04 2.34 2.31