============================================================================= 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 17.941 -8.057 -2.781 -99.200 -91.000 TRP6 18 1.020 19.171 -6.192 -3.518 -99.200 -91.000 TYR 23 0.840 23.912 -7.771 -3.738 -99.200 -91.000 TYR 31 0.840 13.218 -1.787 0.696 -99.200 -91.000 TYR 37 0.840 0.214 -0.700 2.838 -99.200 -91.000 TRP 52 1.040 22.200 -2.633 2.018 -99.200 -91.000 TRP6 52 1.020 21.674 -2.653 -0.281 -99.200 -91.000 HIS 68 0.900 -18.521 8.414 -6.393 -99.200 -91.000 PHE 74 1.000 -33.643 5.805 -4.590 -99.200 -91.000 PHE 77 1.000 -20.280 5.800 1.054 -99.200 -91.000 PHE 85 1.000 -14.618 7.621 -0.606 -99.200 -91.000 TYR 87 0.840 -4.864 -2.721 1.058 -99.200 -91.000 TYR 93 0.840 -26.029 1.325 -0.121 -99.200 -91.000 TYR 99 0.840 -36.516 -0.431 0.581 -99.200 -91.000 TYR 107 0.840 -18.738 -6.196 3.361 -99.200 -91.000 TRP 115 1.040 -14.240 1.535 -3.750 -99.200 -91.000 TRP6 115 1.020 -14.371 1.857 -1.430 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rlpA19 ASP 20 H -0.03 0.10 0.06 -0.55 8.40 7.98 2rlpA19 ASP 20 HA -0.05 -0.15 0.24 -0.75 4.63 3.92 2rlpA19 ASP 20 HB2 -0.01 -0.03 -0.02 -0.04 2.71 2.61 2rlpA19 ASP 20 HB3 0.00 0.17 -0.11 -0.04 2.70 2.72 2rlpA19 CYS 21 H -0.05 0.51 0.10 -0.55 8.50 8.51 2rlpA19 CYS 21 HA -0.12 0.11 0.44 -0.75 4.58 4.26 2rlpA19 CYS 21 HB2 0.24 -0.12 0.17 -0.04 2.97 3.22 2rlpA19 CYS 21 HB3 0.00 0.15 0.09 -0.04 2.97 3.17 2rlpA19 ASN 22 H 0.05 0.40 0.32 -0.55 8.53 8.75 2rlpA19 ASN 22 HA 0.08 0.15 0.80 -0.75 4.76 5.03 2rlpA19 ASN 22 HB2 0.03 0.03 0.13 -0.04 2.88 3.04 2rlpA19 ASN 22 HB3 0.04 -0.06 0.20 -0.04 2.79 2.93 2rlpA19 ASN 22 HD21 0.01 -0.03 -0.02 -0.04 7.03 6.95 2rlpA19 ASN 22 HD22 0.02 -0.03 0.03 -0.04 7.74 7.71 2rlpA19 GLU 23 H 0.23 0.27 0.06 -0.55 8.60 8.61 2rlpA19 GLU 23 HA 0.10 0.01 0.65 -0.75 4.29 4.30 2rlpA19 GLU 23 HB2 0.06 0.03 0.10 -0.04 2.09 2.25 2rlpA19 GLU 23 HB3 0.09 0.06 -0.13 -0.04 1.99 1.97 2rlpA19 GLU 23 HG2 0.20 -0.05 0.03 -0.04 2.34 2.47 2rlpA19 GLU 23 HG3 0.38 0.06 -0.21 -0.04 2.34 2.54 2rlpA19 LEU 24 H -0.00 0.06 0.12 -0.55 8.37 8.00 2rlpA19 LEU 24 HA -0.29 0.15 0.64 -0.75 4.35 4.10 2rlpA19 LEU 24 HB2 -0.15 -0.05 0.04 -0.04 1.64 1.44 2rlpA19 LEU 24 HB3 -0.41 0.08 -0.01 -0.04 1.64 1.26 2rlpA19 LEU 24 HG 0.06 -0.06 -0.23 -0.04 1.64 1.38 2rlpA19 LEU 24 HD13 0.01 -0.01 -0.16 -0.04 0.93 0.73 2rlpA19 LEU 24 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.80 2rlpA19 PRO 25 HA -1.68 0.07 0.33 -0.51 4.44 2.65 2rlpA19 PRO 25 HB2 -0.81 0.05 -0.15 -0.04 2.28 1.33 2rlpA19 PRO 25 HB3 -1.88 -0.01 -0.01 -0.04 2.02 0.08 2rlpA19 PRO 25 HG2 -1.55 -0.00 0.02 -0.04 2.03 0.46 2rlpA19 PRO 25 HG3 -2.75 0.01 -0.01 -0.04 2.03 -0.75 2rlpA19 PRO 25 HD2 -1.40 0.05 0.17 -0.04 3.68 2.46 2rlpA19 PRO 25 HD3 -2.26 0.16 0.10 -0.04 3.65 1.61 2rlpA19 PRO 26 HA -0.16 0.01 0.44 -0.51 4.44 4.22 2rlpA19 PRO 26 HB2 -0.08 0.08 -0.02 -0.04 2.28 2.22 2rlpA19 PRO 26 HB3 -0.07 0.02 0.12 -0.04 2.02 2.04 2rlpA19 PRO 26 HG2 -0.05 -0.01 0.06 -0.04 2.03 1.99 2rlpA19 PRO 26 HG3 0.01 0.06 0.10 -0.04 2.03 2.15 2rlpA19 PRO 26 HD2 -0.25 0.00 0.16 -0.04 3.68 3.55 2rlpA19 PRO 26 HD3 -0.15 0.17 0.18 -0.04 3.65 3.82 2rlpA19 ARG 27 H -0.12 0.07 0.19 -0.55 8.46 8.05 2rlpA19 ARG 27 HA -0.05 0.03 0.37 -0.75 4.34 3.93 2rlpA19 ARG 27 HB2 -0.06 -0.03 0.12 -0.04 1.90 1.89 2rlpA19 ARG 27 HB3 -0.05 0.07 0.12 -0.04 1.80 1.91 2rlpA19 ARG 27 HG2 -0.07 -0.03 0.03 -0.04 1.67 1.56 2rlpA19 ARG 27 HG3 -0.12 0.05 0.10 -0.04 1.67 1.66 2rlpA19 ARG 27 HD2 -0.05 -0.01 0.03 -0.04 3.22 3.16 2rlpA19 ARG 27 HD3 -0.03 0.01 0.04 -0.04 3.22 3.20 2rlpA19 ARG 28 H -0.09 0.24 0.18 -0.55 8.46 8.23 2rlpA19 ARG 28 HA -0.15 0.23 0.82 -0.75 4.34 4.49 2rlpA19 ARG 28 HB2 -0.25 0.12 0.10 -0.04 1.90 1.82 2rlpA19 ARG 28 HB3 -0.25 -0.18 0.15 -0.04 1.80 1.48 2rlpA19 ARG 28 HG2 -0.50 0.10 -0.17 -0.04 1.67 1.07 2rlpA19 ARG 28 HG3 -0.98 -0.09 -0.11 -0.04 1.67 0.46 2rlpA19 ARG 28 HD2 -0.39 0.01 -0.13 -0.04 3.22 2.67 2rlpA19 ARG 28 HD3 -0.29 -0.08 -0.05 -0.04 3.22 2.76 2rlpA19 ASN 29 H -0.13 0.08 0.16 -0.55 8.53 8.10 2rlpA19 ASN 29 HA -0.06 0.19 0.63 -0.75 4.76 4.77 2rlpA19 ASN 29 HB2 -0.06 0.03 0.11 -0.04 2.88 2.92 2rlpA19 ASN 29 HB3 -0.09 -0.11 0.19 -0.04 2.79 2.74 2rlpA19 ASN 29 HD21 -0.05 -0.03 -0.00 -0.04 7.03 6.90 2rlpA19 ASN 29 HD22 -0.02 0.02 -0.04 -0.04 7.74 7.66 2rlpA19 THR 30 H -0.15 0.03 0.11 -0.55 8.28 7.73 2rlpA19 THR 30 HA -0.15 0.26 0.65 -0.75 4.39 4.40 2rlpA19 THR 30 HB -0.48 0.10 0.04 -0.04 4.32 3.93 2rlpA19 THR 30 HG23 -0.30 0.02 -0.05 -0.04 1.22 0.85 2rlpA19 GLU 31 H -0.16 -0.04 -0.31 -0.55 8.60 7.55 2rlpA19 GLU 31 HA -0.05 0.07 0.98 -0.75 4.29 4.54 2rlpA19 GLU 31 HB2 -0.45 -0.00 -0.00 -0.04 2.09 1.60 2rlpA19 GLU 31 HB3 -0.17 0.01 -0.05 -0.04 1.99 1.74 2rlpA19 GLU 31 HG2 -0.23 0.06 -0.07 -0.04 2.34 2.06 2rlpA19 GLU 31 HG3 -0.10 0.03 -0.14 -0.04 2.34 2.08 2rlpA19 ILE 32 H 0.12 -0.01 0.26 -0.55 8.25 8.06 2rlpA19 ILE 32 HA 0.10 0.09 0.70 -0.75 4.18 4.32 2rlpA19 ILE 32 HB 0.05 -0.04 -0.01 -0.04 1.89 1.85 2rlpA19 ILE 32 HG12 0.01 0.14 -0.24 -0.04 1.49 1.36 2rlpA19 ILE 32 HG13 0.01 -0.11 -0.54 -0.04 1.21 0.53 2rlpA19 ILE 32 HG23 0.04 0.07 0.05 -0.04 0.93 1.05 2rlpA19 ILE 32 HD13 0.02 0.01 -0.07 -0.04 0.88 0.80 2rlpA19 LEU 33 H 0.10 0.17 0.15 -0.55 8.37 8.24 2rlpA19 LEU 33 HA -0.04 0.15 0.67 -0.75 4.35 4.37 2rlpA19 LEU 33 HB2 0.15 0.02 0.16 -0.04 1.64 1.92 2rlpA19 LEU 33 HB3 0.38 0.09 0.05 -0.04 1.64 2.12 2rlpA19 LEU 33 HG -0.05 0.04 0.01 -0.04 1.64 1.59 2rlpA19 LEU 33 HD13 -0.35 -0.00 -0.06 -0.04 0.93 0.48 2rlpA19 LEU 33 HD23 -0.01 0.00 -0.08 -0.04 0.89 0.76 2rlpA19 THR 34 H -0.01 0.35 0.32 -0.55 8.28 8.40 2rlpA19 THR 34 HA -0.00 0.14 0.63 -0.75 4.39 4.41 2rlpA19 THR 34 HB -0.04 0.01 -0.01 -0.04 4.32 4.24 2rlpA19 THR 34 HG23 0.00 0.00 -0.21 -0.04 1.22 0.97 2rlpA19 GLY 35 H -0.05 -0.04 0.09 -0.55 8.43 7.89 2rlpA19 GLY 35 HA2 -0.22 0.20 0.69 -0.51 4.01 4.17 2rlpA19 GLY 35 HA3 -0.50 0.02 0.27 -0.51 4.01 3.29 2rlpA19 SER 36 H -0.34 0.17 0.13 -0.55 8.46 7.87 2rlpA19 SER 36 HA -0.05 0.15 0.85 -0.75 4.49 4.69 2rlpA19 SER 36 HB2 -0.04 0.07 0.02 -0.04 3.95 3.96 2rlpA19 SER 36 HB3 -0.06 0.04 0.02 -0.04 3.93 3.88 2rlpA19 TRP 37 H 0.24 0.17 0.13 -0.55 7.97 7.96 2rlpA19 TRP 37 HA 0.11 0.15 0.68 -0.75 4.62 4.81 2rlpA19 TRP 37 HB2 -0.03 0.04 0.01 -0.04 3.23 3.20 2rlpA19 TRP 37 HB3 0.02 -0.00 0.07 -0.04 3.23 3.28 2rlpA19 TRP 37 HD1 -0.12 0.06 -0.01 -0.04 7.22 7.11 2rlpA19 TRP 37 HE1 -0.23 -0.07 -0.03 -0.04 10.20 9.82 2rlpA19 TRP 37 HE3 -1.22 -0.01 -0.02 -0.04 7.59 6.30 2rlpA19 TRP 37 HZ2 -0.30 -0.13 0.07 -0.04 7.44 7.03 2rlpA19 TRP 37 HZ3 -0.39 0.00 -0.07 -0.04 7.13 6.64 2rlpA19 TRP 37 HH2 -0.04 0.21 -0.11 -0.04 7.19 7.21 2rlpA19 SER 38 H 0.57 0.06 0.17 -0.55 8.46 8.72 2rlpA19 SER 38 HA 0.15 0.24 0.94 -0.75 4.49 5.06 2rlpA19 SER 38 HB2 0.07 -0.00 0.03 -0.04 3.95 4.00 2rlpA19 SER 38 HB3 0.09 0.06 -0.12 -0.04 3.93 3.91 2rlpA19 ASP 39 H 0.47 0.05 0.14 -0.55 8.40 8.52 2rlpA19 ASP 39 HA 0.09 0.21 0.88 -0.75 4.63 5.06 2rlpA19 ASP 39 HB2 -0.21 0.08 -0.16 -0.04 2.71 2.38 2rlpA19 ASP 39 HB3 -0.02 -0.12 0.02 -0.04 2.70 2.54 2rlpA19 GLN 40 H 0.09 0.16 0.08 -0.55 8.47 8.25 2rlpA19 GLN 40 HA 0.19 0.11 0.40 -0.75 4.36 4.32 2rlpA19 GLN 40 HB2 0.08 0.01 -0.02 -0.04 2.15 2.17 2rlpA19 GLN 40 HB3 0.10 0.12 -0.30 -0.04 2.02 1.90 2rlpA19 GLN 40 HG2 0.06 -0.06 -0.07 -0.04 2.40 2.29 2rlpA19 GLN 40 HG3 0.07 -0.02 -0.05 -0.04 2.39 2.35 2rlpA19 GLN 40 HE21 0.04 -0.03 0.01 -0.04 6.97 6.95 2rlpA19 GLN 40 HE22 0.03 0.01 0.01 -0.04 7.69 7.70 2rlpA19 THR 41 H 0.07 -0.03 -0.14 -0.55 8.28 7.63 2rlpA19 THR 41 HA 0.13 0.61 0.81 -0.75 4.39 5.19 2rlpA19 THR 41 HB 0.02 0.05 -0.01 -0.04 4.32 4.34 2rlpA19 THR 41 HG23 0.04 -0.00 -0.05 -0.04 1.22 1.17 2rlpA19 TYR 42 H 0.25 0.33 0.17 -0.55 8.29 8.49 2rlpA19 TYR 42 HA 0.12 0.18 0.81 -0.75 4.56 4.92 2rlpA19 TYR 42 HB2 0.30 0.02 -0.00 -0.04 3.06 3.33 2rlpA19 TYR 42 HB3 0.22 0.09 0.03 -0.04 2.98 3.27 2rlpA19 TYR 42 HD2 0.30 0.07 -0.23 -0.04 7.15 7.24 2rlpA19 TYR 42 HE2 0.26 0.06 0.04 -0.04 6.85 7.17 2rlpA19 PRO 43 HA 0.02 0.04 0.54 -0.51 4.44 4.52 2rlpA19 PRO 43 HB2 0.03 0.16 0.00 -0.04 2.28 2.43 2rlpA19 PRO 43 HB3 0.03 0.02 0.10 -0.04 2.02 2.14 2rlpA19 PRO 43 HG2 0.14 0.03 0.03 -0.04 2.03 2.19 2rlpA19 PRO 43 HG3 0.08 0.05 0.06 -0.04 2.03 2.19 2rlpA19 PRO 43 HD2 0.40 0.08 0.21 -0.04 3.68 4.33 2rlpA19 PRO 43 HD3 0.06 0.17 0.16 -0.04 3.65 3.99 2rlpA19 GLU 44 H -0.03 0.10 0.19 -0.55 8.60 8.31 2rlpA19 GLU 44 HA -0.18 0.03 0.37 -0.75 4.29 3.76 2rlpA19 GLU 44 HB2 -0.08 0.05 0.12 -0.04 2.09 2.14 2rlpA19 GLU 44 HB3 -0.05 0.04 0.07 -0.04 1.99 2.01 2rlpA19 GLU 44 HG2 -0.10 0.19 0.12 -0.04 2.34 2.51 2rlpA19 GLU 44 HG3 -0.14 -0.21 -0.06 -0.04 2.34 1.90 2rlpA19 GLY 45 H -0.16 0.66 0.29 -0.55 8.43 8.69 2rlpA19 GLY 45 HA2 -0.05 0.04 0.35 -0.51 4.01 3.84 2rlpA19 GLY 45 HA3 -0.03 0.13 0.65 -0.51 4.01 4.25 2rlpA19 THR 46 H -0.13 0.11 -0.13 -0.55 8.28 7.58 2rlpA19 THR 46 HA 0.10 0.14 0.87 -0.75 4.39 4.74 2rlpA19 THR 46 HB -0.01 -0.05 0.11 -0.04 4.32 4.34 2rlpA19 THR 46 HG23 0.49 -0.00 -0.10 -0.04 1.22 1.57 2rlpA19 GLN 47 H 0.15 0.18 0.23 -0.55 8.47 8.49 2rlpA19 GLN 47 HA 0.23 0.18 0.99 -0.75 4.36 5.00 2rlpA19 GLN 47 HB2 0.11 0.07 0.07 -0.04 2.15 2.36 2rlpA19 GLN 47 HB3 0.09 0.02 0.07 -0.04 2.02 2.15 2rlpA19 GLN 47 HG2 0.09 -0.03 0.15 -0.04 2.40 2.57 2rlpA19 GLN 47 HG3 0.09 -0.05 -0.16 -0.04 2.39 2.23 2rlpA19 GLN 47 HE21 0.03 0.01 0.00 -0.04 6.97 6.97 2rlpA19 GLN 47 HE22 0.04 -0.02 0.02 -0.04 7.69 7.69 2rlpA19 ALA 48 H 0.23 0.80 0.20 -0.55 8.40 9.08 2rlpA19 ALA 48 HA 0.30 0.14 0.96 -0.75 4.34 4.99 2rlpA19 ALA 48 HB3 -0.33 -0.00 -0.04 -0.04 1.41 1.00 2rlpA19 ILE 49 H 0.01 0.15 0.13 -0.55 8.25 7.99 2rlpA19 ILE 49 HA -0.02 0.21 0.84 -0.75 4.18 4.45 2rlpA19 ILE 49 HB -0.03 -0.09 0.13 -0.04 1.89 1.85 2rlpA19 ILE 49 HG12 0.02 0.07 -0.09 -0.04 1.49 1.45 2rlpA19 ILE 49 HG13 0.02 -0.04 -0.11 -0.04 1.21 1.04 2rlpA19 ILE 49 HG23 0.01 0.03 -0.10 -0.04 0.93 0.82 2rlpA19 ILE 49 HD13 -0.01 0.01 -0.03 -0.04 0.88 0.81 2rlpA19 TYR 50 H 0.08 0.53 0.27 -0.55 8.29 8.63 2rlpA19 TYR 50 HA 0.01 0.29 1.18 -0.75 4.56 5.29 2rlpA19 TYR 50 HB2 -0.01 0.14 0.18 -0.04 3.06 3.32 2rlpA19 TYR 50 HB3 -0.03 -0.21 0.03 -0.04 2.98 2.73 2rlpA19 TYR 50 HD2 -0.02 0.05 -0.39 -0.04 7.15 6.74 2rlpA19 TYR 50 HE2 -0.09 -0.02 -0.24 -0.04 6.85 6.46 2rlpA19 LYS 51 H 0.15 0.80 0.36 -0.55 8.42 9.18 2rlpA19 LYS 51 HA 0.04 0.11 0.32 -0.75 4.32 4.03 2rlpA19 LYS 51 HB2 0.05 0.15 -0.09 -0.04 1.87 1.94 2rlpA19 LYS 51 HB3 0.05 -0.17 0.08 -0.04 1.79 1.71 2rlpA19 LYS 51 HG2 0.02 -0.03 -0.10 -0.04 1.46 1.31 2rlpA19 LYS 51 HG3 0.02 0.03 0.01 -0.04 1.46 1.47 2rlpA19 LYS 51 HD2 0.02 0.12 -0.10 -0.04 1.69 1.70 2rlpA19 LYS 51 HD3 0.02 -0.04 -0.06 -0.04 1.68 1.57 2rlpA19 LYS 51 HE2 0.00 0.01 -0.02 -0.04 2.99 2.95 2rlpA19 LYS 51 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 2rlpA19 CYS 52 H 0.06 -0.11 -0.02 -0.55 8.50 7.88 2rlpA19 CYS 52 HA -0.08 -0.02 0.24 -0.75 4.58 3.96 2rlpA19 CYS 52 HB2 0.03 0.29 -0.11 -0.04 2.97 3.14 2rlpA19 CYS 52 HB3 0.01 0.03 0.11 -0.04 2.97 3.08 2rlpA19 ARG 53 H 0.02 -0.19 -0.59 -0.55 8.46 7.15 2rlpA19 ARG 53 HA 0.04 -0.03 0.27 -0.75 4.34 3.86 2rlpA19 ARG 53 HB2 0.05 0.25 0.10 -0.04 1.90 2.25 2rlpA19 ARG 53 HB3 0.15 0.03 0.03 -0.04 1.80 1.97 2rlpA19 ARG 53 HG2 0.03 -0.06 -0.04 -0.04 1.67 1.56 2rlpA19 ARG 53 HG3 -0.03 0.08 -0.28 -0.04 1.67 1.41 2rlpA19 ARG 53 HD2 0.01 0.08 -0.01 -0.04 3.22 3.26 2rlpA19 ARG 53 HD3 -0.04 -0.06 0.01 -0.04 3.22 3.08 2rlpA19 PRO 54 HA -0.06 0.06 0.51 -0.51 4.44 4.44 2rlpA19 PRO 54 HB2 -0.03 0.00 0.10 -0.04 2.28 2.31 2rlpA19 PRO 54 HB3 -0.01 0.02 0.13 -0.04 2.02 2.11 2rlpA19 PRO 54 HG2 0.03 0.04 0.16 -0.04 2.03 2.22 2rlpA19 PRO 54 HG3 0.02 0.03 0.10 -0.04 2.03 2.14 2rlpA19 PRO 54 HD2 0.05 0.11 0.19 -0.04 3.68 3.99 2rlpA19 PRO 54 HD3 0.02 0.09 0.13 -0.04 3.65 3.85 2rlpA19 GLY 55 H -0.20 0.28 0.31 -0.55 8.43 8.28 2rlpA19 GLY 55 HA2 -0.68 -0.03 0.33 -0.51 4.01 3.12 2rlpA19 GLY 55 HA3 -1.78 0.18 0.89 -0.51 4.01 2.80 2rlpA19 TYR 56 H -0.08 0.39 0.00 -0.55 8.29 8.05 2rlpA19 TYR 56 HA -0.13 0.04 1.04 -0.75 4.56 4.75 2rlpA19 TYR 56 HB2 -0.08 0.32 0.13 -0.04 3.06 3.39 2rlpA19 TYR 56 HB3 -0.05 0.02 0.12 -0.04 2.98 3.03 2rlpA19 TYR 56 HD2 -0.05 0.02 -0.39 -0.04 7.15 6.69 2rlpA19 TYR 56 HE2 0.05 -0.05 -0.09 -0.04 6.85 6.72 2rlpA19 ARG 57 H 0.12 0.97 0.35 -0.55 8.46 9.34 2rlpA19 ARG 57 HA 0.02 0.16 0.74 -0.75 4.34 4.51 2rlpA19 ARG 57 HB2 0.02 -0.07 0.23 -0.04 1.90 2.03 2rlpA19 ARG 57 HB3 0.00 0.04 -0.04 -0.04 1.80 1.76 2rlpA19 ARG 57 HG2 0.03 0.10 -0.50 -0.04 1.67 1.26 2rlpA19 ARG 57 HG3 0.04 -0.11 -0.37 -0.04 1.67 1.19 2rlpA19 ARG 57 HD2 0.02 -0.01 0.03 -0.04 3.22 3.22 2rlpA19 ARG 57 HD3 0.03 -0.02 -0.05 -0.04 3.22 3.13 2rlpA19 SER 58 H 0.03 0.33 0.28 -0.55 8.46 8.56 2rlpA19 SER 58 HA 0.03 0.27 0.72 -0.75 4.49 4.75 2rlpA19 SER 58 HB2 0.03 -0.07 0.14 -0.04 3.95 4.00 2rlpA19 SER 58 HB3 0.03 0.19 -0.14 -0.04 3.93 3.97 2rlpA19 LEU 59 H 0.02 0.21 0.16 -0.55 8.37 8.22 2rlpA19 LEU 59 HA 0.02 0.26 0.93 -0.75 4.35 4.81 2rlpA19 LEU 59 HB2 0.02 -0.02 0.09 -0.04 1.64 1.69 2rlpA19 LEU 59 HB3 0.02 0.04 0.19 -0.04 1.64 1.85 2rlpA19 LEU 59 HG 0.02 -0.05 -0.09 -0.04 1.64 1.48 2rlpA19 LEU 59 HD13 0.02 0.02 -0.00 -0.04 0.93 0.92 2rlpA19 LEU 59 HD23 0.02 0.04 -0.02 -0.04 0.89 0.88 2rlpA19 GLY 60 H 0.02 -0.21 -0.21 -0.55 8.43 7.49 2rlpA19 GLY 60 HA2 0.02 0.04 0.18 -0.51 4.01 3.74 2rlpA19 GLY 60 HA3 0.02 0.20 0.78 -0.51 4.01 4.50 2rlpA19 ASN 61 H 0.03 -0.17 0.02 -0.55 8.53 7.86 2rlpA19 ASN 61 HA 0.04 0.03 0.30 -0.75 4.76 4.38 2rlpA19 ASN 61 HB2 0.04 0.19 0.13 -0.04 2.88 3.20 2rlpA19 ASN 61 HB3 0.06 0.02 0.06 -0.04 2.79 2.89 2rlpA19 ASN 61 HD21 0.04 0.57 0.10 -0.04 7.03 7.70 2rlpA19 ASN 61 HD22 0.02 -0.03 -0.04 -0.04 7.74 7.65 2rlpA19 VAL 62 H 0.08 0.17 0.03 -0.55 8.24 7.97 2rlpA19 VAL 62 HA 0.07 0.18 0.79 -0.75 4.13 4.42 2rlpA19 VAL 62 HB 0.10 -0.11 0.08 -0.04 2.12 2.15 2rlpA19 VAL 62 HG13 0.03 0.04 -0.19 -0.04 0.97 0.81 2rlpA19 VAL 62 HG23 -0.01 0.03 -0.29 -0.04 0.95 0.65 2rlpA19 ILE 63 H 0.09 0.28 0.20 -0.55 8.25 8.27 2rlpA19 ILE 63 HA 0.12 0.31 1.13 -0.75 4.18 4.99 2rlpA19 ILE 63 HB 0.07 -0.10 0.13 -0.04 1.89 1.95 2rlpA19 ILE 63 HG12 0.06 0.25 -0.21 -0.04 1.49 1.55 2rlpA19 ILE 63 HG13 0.05 0.01 -0.02 -0.04 1.21 1.21 2rlpA19 ILE 63 HG23 0.08 0.00 -0.11 -0.04 0.93 0.85 2rlpA19 ILE 63 HD13 0.05 0.00 -0.14 -0.04 0.88 0.76 2rlpA19 MET 64 H 0.16 0.77 0.37 -0.55 8.47 9.22 2rlpA19 MET 64 HA 0.16 -0.13 1.19 -0.75 4.52 4.98 2rlpA19 MET 64 HB2 0.32 -0.02 0.06 -0.04 2.15 2.47 2rlpA19 MET 64 HB3 0.31 0.11 0.14 -0.04 2.03 2.55 2rlpA19 MET 64 HG2 0.15 -0.02 -0.16 -0.04 2.63 2.57 2rlpA19 MET 64 HG3 0.30 -0.06 -0.30 -0.04 2.56 2.46 2rlpA19 MET 64 HE3 0.16 -0.03 -0.25 -0.04 2.10 1.94 2rlpA19 VAL 65 H 0.20 0.82 0.33 -0.55 8.24 9.03 2rlpA19 VAL 65 HA 0.21 0.26 0.68 -0.75 4.13 4.53 2rlpA19 VAL 65 HB 0.08 -0.00 -0.35 -0.04 2.12 1.80 2rlpA19 VAL 65 HG13 0.01 0.00 -0.34 -0.04 0.97 0.60 2rlpA19 VAL 65 HG23 0.01 -0.01 -0.43 -0.04 0.95 0.47 2rlpA19 CYS 66 H -0.34 0.68 0.19 -0.55 8.50 8.48 2rlpA19 CYS 66 HA -0.74 0.29 0.81 -0.75 4.58 4.19 2rlpA19 CYS 66 HB2 -2.30 0.11 0.08 -0.04 2.97 0.82 2rlpA19 CYS 66 HB3 -0.63 -0.25 0.23 -0.04 2.97 2.28 2rlpA19 ARG 67 H -0.27 1.02 0.32 -0.55 8.46 8.98 2rlpA19 ARG 67 HA -0.12 0.02 0.76 -0.75 4.34 4.25 2rlpA19 ARG 67 HB2 -0.07 0.05 -0.27 -0.04 1.90 1.57 2rlpA19 ARG 67 HB3 -0.07 0.03 0.02 -0.04 1.80 1.74 2rlpA19 ARG 67 HG2 -0.03 0.02 -0.09 -0.04 1.67 1.53 2rlpA19 ARG 67 HG3 -0.05 -0.01 -0.13 -0.04 1.67 1.44 2rlpA19 ARG 67 HD2 -0.03 0.03 -0.06 -0.04 3.22 3.12 2rlpA19 ARG 67 HD3 -0.03 0.01 -0.02 -0.04 3.22 3.14 2rlpA19 LYS 68 H -0.09 0.16 0.11 -0.55 8.42 8.05 2rlpA19 LYS 68 HA -0.06 0.06 0.32 -0.75 4.32 3.88 2rlpA19 LYS 68 HB2 -0.05 0.18 -0.16 -0.04 1.87 1.80 2rlpA19 LYS 68 HB3 -0.03 0.04 0.20 -0.04 1.79 1.95 2rlpA19 LYS 68 HG2 -0.04 -0.10 -0.13 -0.04 1.46 1.14 2rlpA19 LYS 68 HG3 -0.03 0.05 -0.06 -0.04 1.46 1.38 2rlpA19 LYS 68 HD2 -0.03 0.03 0.04 -0.04 1.69 1.70 2rlpA19 LYS 68 HD3 -0.04 -0.03 0.07 -0.04 1.68 1.65 2rlpA19 LYS 68 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 2rlpA19 LYS 68 HE3 -0.03 -0.01 0.01 -0.04 2.99 2.91 2rlpA19 GLY 69 H -0.14 -0.02 -0.49 -0.55 8.43 7.23 2rlpA19 GLY 69 HA2 -0.10 0.17 -0.13 -0.51 4.01 3.44 2rlpA19 GLY 69 HA3 -0.05 0.20 0.61 -0.51 4.01 4.26 2rlpA19 GLU 70 H -0.11 0.38 -0.48 -0.55 8.60 7.84 2rlpA19 GLU 70 HA 0.01 0.22 0.99 -0.75 4.29 4.75 2rlpA19 GLU 70 HB2 0.05 -0.01 0.07 -0.04 2.09 2.16 2rlpA19 GLU 70 HB3 0.01 0.03 -0.05 -0.04 1.99 1.93 2rlpA19 GLU 70 HG2 -0.04 0.11 -0.00 -0.04 2.34 2.37 2rlpA19 GLU 70 HG3 -0.02 -0.05 -0.23 -0.04 2.34 2.01 2rlpA19 TRP 71 H 0.23 0.23 0.15 -0.55 7.97 8.03 2rlpA19 TRP 71 HA -0.03 0.17 0.97 -0.75 4.62 4.97 2rlpA19 TRP 71 HB2 -0.06 0.02 0.14 -0.04 3.23 3.29 2rlpA19 TRP 71 HB3 -0.05 0.01 -0.03 -0.04 3.23 3.11 2rlpA19 TRP 71 HD1 -0.08 -0.00 -0.17 -0.04 7.22 6.92 2rlpA19 TRP 71 HE1 -0.11 0.69 -0.05 -0.04 10.20 10.68 2rlpA19 TRP 71 HE3 -0.10 -0.05 -0.28 -0.04 7.59 7.12 2rlpA19 TRP 71 HZ2 -0.33 0.04 -0.04 -0.04 7.44 7.06 2rlpA19 TRP 71 HZ3 -0.08 0.01 -0.43 -0.04 7.13 6.59 2rlpA19 TRP 71 HH2 -0.21 -0.01 -0.16 -0.04 7.19 6.76 2rlpA19 VAL 72 H 0.10 0.81 0.36 -0.55 8.24 8.97 2rlpA19 VAL 72 HA 0.08 0.25 0.97 -0.75 4.13 4.68 2rlpA19 VAL 72 HB 0.03 -0.03 -0.10 -0.04 2.12 1.97 2rlpA19 VAL 72 HG13 0.01 0.05 -0.19 -0.04 0.97 0.81 2rlpA19 VAL 72 HG23 0.02 0.02 -0.05 -0.04 0.95 0.90 2rlpA19 ALA 73 H 0.05 0.19 0.12 -0.55 8.40 8.21 2rlpA19 ALA 73 HA 0.09 0.12 0.58 -0.75 4.34 4.37 2rlpA19 ALA 73 HB3 0.04 0.02 0.04 -0.04 1.41 1.47 2rlpA19 LEU 74 H 0.09 0.18 0.28 -0.55 8.37 8.38 2rlpA19 LEU 74 HA 0.04 0.07 0.57 -0.75 4.35 4.28 2rlpA19 LEU 74 HB2 0.08 -0.06 -0.34 -0.04 1.64 1.28 2rlpA19 LEU 74 HB3 0.08 0.09 -0.13 -0.04 1.64 1.63 2rlpA19 LEU 74 HG 0.06 -0.00 -0.13 -0.04 1.64 1.52 2rlpA19 LEU 74 HD13 0.04 -0.00 -0.19 -0.04 0.93 0.74 2rlpA19 LEU 74 HD23 0.03 -0.00 -0.06 -0.04 0.89 0.81 2rlpA19 ASN 75 H 0.07 0.74 0.17 -0.55 8.53 8.95 2rlpA19 ASN 75 HA 0.03 0.33 1.23 -0.75 4.76 5.60 2rlpA19 ASN 75 HB2 0.05 0.00 0.16 -0.04 2.88 3.05 2rlpA19 ASN 75 HB3 0.04 -0.09 0.24 -0.04 2.79 2.94 2rlpA19 ASN 75 HD21 0.03 0.34 -0.17 -0.04 7.03 7.19 2rlpA19 ASN 75 HD22 0.02 -0.02 -0.01 -0.04 7.74 7.70 2rlpA19 PRO 76 HA 0.01 0.13 0.52 -0.51 4.44 4.59 2rlpA19 PRO 76 HB2 0.01 0.05 -0.00 -0.04 2.28 2.29 2rlpA19 PRO 76 HB3 0.01 -0.02 0.07 -0.04 2.02 2.05 2rlpA19 PRO 76 HG2 0.01 0.02 -0.02 -0.04 2.03 2.01 2rlpA19 PRO 76 HG3 0.02 0.08 0.00 -0.04 2.03 2.08 2rlpA19 PRO 76 HD2 0.02 0.18 0.06 -0.04 3.68 3.91 2rlpA19 PRO 76 HD3 0.03 0.20 -0.56 -0.04 3.65 3.28 2rlpA19 LEU 77 H 0.02 0.08 -0.28 -0.55 8.37 7.65 2rlpA19 LEU 77 HA 0.01 0.09 0.40 -0.75 4.35 4.09 2rlpA19 LEU 77 HB2 0.02 -0.01 -0.01 -0.04 1.64 1.60 2rlpA19 LEU 77 HB3 0.01 0.01 0.01 -0.04 1.64 1.63 2rlpA19 LEU 77 HG 0.01 0.01 0.01 -0.04 1.64 1.64 2rlpA19 LEU 77 HD13 0.01 0.00 -0.02 -0.04 0.93 0.88 2rlpA19 LEU 77 HD23 0.02 -0.01 0.06 -0.04 0.89 0.91 2rlpA19 ARG 78 H 0.02 0.11 -0.51 -0.55 8.46 7.53 2rlpA19 ARG 78 HA 0.02 0.03 0.41 -0.75 4.34 4.05 2rlpA19 ARG 78 HB2 0.03 0.08 0.08 -0.04 1.90 2.05 2rlpA19 ARG 78 HB3 0.03 -0.13 -0.22 -0.04 1.80 1.43 2rlpA19 ARG 78 HG2 0.03 -0.12 -0.03 -0.04 1.67 1.50 2rlpA19 ARG 78 HG3 0.03 0.25 -0.09 -0.04 1.67 1.83 2rlpA19 ARG 78 HD2 0.02 -0.24 -0.27 -0.04 3.22 2.69 2rlpA19 ARG 78 HD3 0.02 0.00 -0.24 -0.04 3.22 2.97 2rlpA19 LYS 79 H 0.01 0.16 0.22 -0.55 8.42 8.26 2rlpA19 LYS 79 HA -0.02 0.15 0.72 -0.75 4.32 4.41 2rlpA19 LYS 79 HB2 -0.01 0.01 0.00 -0.04 1.87 1.83 2rlpA19 LYS 79 HB3 -0.00 0.14 -0.22 -0.04 1.79 1.67 2rlpA19 LYS 79 HG2 0.01 -0.04 0.00 -0.04 1.46 1.39 2rlpA19 LYS 79 HG3 0.02 -0.03 -0.40 -0.04 1.46 1.01 2rlpA19 LYS 79 HD2 0.02 -0.03 -0.08 -0.04 1.69 1.56 2rlpA19 LYS 79 HD3 0.01 0.02 -0.10 -0.04 1.68 1.57 2rlpA19 LYS 79 HE2 0.00 0.05 -0.08 -0.04 2.99 2.92 2rlpA19 LYS 79 HE3 0.01 0.03 -0.03 -0.04 2.99 2.96 2rlpA19 CYS 80 H -0.06 0.15 0.10 -0.55 8.50 8.15 2rlpA19 CYS 80 HA 0.01 0.32 1.20 -0.75 4.58 5.36 2rlpA19 CYS 80 HB2 -0.22 -0.06 0.20 -0.04 2.97 2.84 2rlpA19 CYS 80 HB3 -0.12 0.21 0.15 -0.04 2.97 3.17 2rlpA19 GLN 81 H 0.07 0.43 0.21 -0.55 8.47 8.63 2rlpA19 GLN 81 HA 0.12 0.10 0.75 -0.75 4.36 4.57 2rlpA19 GLN 81 HB2 0.06 -0.02 -0.10 -0.04 2.15 2.04 2rlpA19 GLN 81 HB3 0.06 0.06 0.06 -0.04 2.02 2.16 2rlpA19 GLN 81 HG2 0.04 0.01 -0.09 -0.04 2.40 2.32 2rlpA19 GLN 81 HG3 0.04 -0.02 -0.18 -0.04 2.39 2.18 2rlpA19 GLN 81 HE21 0.03 0.00 -0.05 -0.04 6.97 6.91 2rlpA19 GLN 81 HE22 0.03 -0.00 -0.04 -0.04 7.69 7.63 2rlpA19 LYS 82 H 0.13 0.08 0.14 -0.55 8.42 8.22 2rlpA19 LYS 82 HA -0.06 0.16 0.76 -0.75 4.32 4.43 2rlpA19 LYS 82 HB2 0.04 -0.08 0.07 -0.04 1.87 1.87 2rlpA19 LYS 82 HB3 0.01 0.08 0.13 -0.04 1.79 1.97 2rlpA19 LYS 82 HG2 -0.07 0.05 -0.01 -0.04 1.46 1.39 2rlpA19 LYS 82 HG3 0.16 -0.09 0.06 -0.04 1.46 1.55 2rlpA19 LYS 82 HD2 0.03 -0.09 -0.02 -0.04 1.69 1.57 2rlpA19 LYS 82 HD3 -0.01 0.41 0.03 -0.04 1.68 2.08 2rlpA19 LYS 82 HE2 0.11 -0.01 -0.02 -0.04 2.99 3.04 2rlpA19 LYS 82 HE3 0.11 -0.06 -0.00 -0.04 2.99 3.00 2rlpA19 ARG 83 H -0.10 0.45 0.31 -0.55 8.46 8.58 2rlpA19 ARG 83 HA -0.00 0.11 0.65 -0.75 4.34 4.34 2rlpA19 ARG 83 HB2 -0.04 0.06 0.05 -0.04 1.90 1.93 2rlpA19 ARG 83 HB3 -0.06 -0.02 -0.10 -0.04 1.80 1.58 2rlpA19 ARG 83 HG2 -0.14 0.20 0.20 -0.04 1.67 1.90 2rlpA19 ARG 83 HG3 -0.07 -0.04 -0.14 -0.04 1.67 1.38 2rlpA19 ARG 83 HD2 -0.12 0.02 0.09 -0.04 3.22 3.17 2rlpA19 ARG 83 HD3 -0.07 0.02 -0.01 -0.04 3.22 3.11 2rlpA19 PRO 84 HA 0.04 0.23 0.74 -0.51 4.44 4.94 2rlpA19 PRO 84 HB2 0.08 -0.07 0.03 -0.04 2.28 2.29 2rlpA19 PRO 84 HB3 0.07 0.02 0.14 -0.04 2.02 2.21 2rlpA19 PRO 84 HG2 0.03 0.03 0.09 -0.04 2.03 2.14 2rlpA19 PRO 84 HG3 0.04 0.02 0.09 -0.04 2.03 2.14 2rlpA19 PRO 84 HD2 0.01 0.08 0.25 -0.04 3.68 3.97 2rlpA19 PRO 84 HD3 0.03 0.19 0.22 -0.04 3.65 4.05 2rlpA19 CYS 85 H 0.07 0.59 0.17 -0.55 8.50 8.78 2rlpA19 CYS 85 HA -0.18 0.23 0.62 -0.75 4.58 4.50 2rlpA19 CYS 85 HB2 -0.39 0.03 -0.17 -0.04 2.97 2.41 2rlpA19 CYS 85 HB3 -1.29 -0.07 -0.08 -0.04 2.97 1.48 2rlpA19 GLY 86 H 0.19 -0.01 0.04 -0.55 8.43 8.10 2rlpA19 GLY 86 HA2 0.15 -0.01 0.30 -0.51 4.01 3.94 2rlpA19 GLY 86 HA3 0.15 0.16 0.44 -0.51 4.01 4.24 2rlpA19 HIS 87 H 0.12 0.09 0.13 -0.55 8.41 8.21 2rlpA19 HIS 87 HA -0.49 0.09 0.37 -0.75 4.63 3.85 2rlpA19 HIS 87 HB2 -0.07 -0.01 0.12 -0.04 3.26 3.27 2rlpA19 HIS 87 HB3 -0.07 0.03 0.16 -0.04 3.20 3.28 2rlpA19 HIS 87 HD2 -0.09 0.04 -0.07 -0.04 6.97 6.81 2rlpA19 HIS 87 HE1 0.03 0.03 -0.06 -0.04 7.75 7.70 2rlpA19 PRO 88 HA -1.34 0.11 0.40 -0.51 4.44 3.09 2rlpA19 PRO 88 HB2 -1.44 0.07 -0.03 -0.04 2.28 0.85 2rlpA19 PRO 88 HB3 -3.42 -0.01 0.00 -0.04 2.02 -1.44 2rlpA19 PRO 88 HG2 -1.16 0.18 -0.09 -0.04 2.03 0.92 2rlpA19 PRO 88 HG3 -1.18 -0.02 -0.03 -0.04 2.03 0.76 2rlpA19 PRO 88 HD2 -1.00 0.00 0.12 -0.04 3.68 2.76 2rlpA19 PRO 88 HD3 -1.38 0.25 0.20 -0.04 3.65 2.67 2rlpA19 GLY 89 H -0.94 -0.05 -0.50 -0.55 8.43 6.39 2rlpA19 GLY 89 HA2 -0.16 -0.08 0.30 -0.51 4.01 3.55 2rlpA19 GLY 89 HA3 -0.29 0.27 0.93 -0.51 4.01 4.41 2rlpA19 ASP 90 H 0.05 0.07 0.11 -0.55 8.40 8.08 2rlpA19 ASP 90 HA 0.04 0.19 0.55 -0.75 4.63 4.67 2rlpA19 ASP 90 HB2 0.14 -0.01 0.06 -0.04 2.71 2.85 2rlpA19 ASP 90 HB3 0.30 -0.00 0.03 -0.04 2.70 2.99 2rlpA19 THR 91 H 0.12 0.27 0.09 -0.55 8.28 8.21 2rlpA19 THR 91 HA 0.15 0.13 0.56 -0.75 4.39 4.48 2rlpA19 THR 91 HB 0.29 0.22 -0.11 -0.04 4.32 4.68 2rlpA19 THR 91 HG23 0.22 0.07 -0.22 -0.04 1.22 1.25 2rlpA19 PRO 92 HA -0.06 0.18 0.73 -0.51 4.44 4.78 2rlpA19 PRO 92 HB2 -0.35 0.05 0.09 -0.04 2.28 2.03 2rlpA19 PRO 92 HB3 -0.10 0.01 0.09 -0.04 2.02 1.98 2rlpA19 PRO 92 HG2 -0.37 0.06 -0.01 -0.04 2.03 1.67 2rlpA19 PRO 92 HG3 -0.02 0.04 0.04 -0.04 2.03 2.04 2rlpA19 PRO 92 HD2 0.30 0.08 0.23 -0.04 3.68 4.24 2rlpA19 PRO 92 HD3 0.10 0.13 0.08 -0.04 3.65 3.93 2rlpA19 PHE 93 H 0.21 -0.06 -0.12 -0.55 8.34 7.82 2rlpA19 PHE 93 HA 0.02 0.21 0.92 -0.75 4.62 5.02 2rlpA19 PHE 93 HB2 0.09 -0.06 0.14 -0.04 3.15 3.28 2rlpA19 PHE 93 HB3 0.06 0.02 0.02 -0.04 3.06 3.12 2rlpA19 PHE 93 HD2 0.07 -0.01 0.03 -0.04 7.28 7.33 2rlpA19 PHE 93 HE2 0.05 -0.01 -0.01 -0.04 7.38 7.36 2rlpA19 PHE 93 HZ 0.04 -0.01 -0.02 -0.04 7.32 7.28 2rlpA19 GLY 94 H 0.21 -0.13 0.04 -0.55 8.43 8.00 2rlpA19 GLY 94 HA2 -0.11 0.23 0.84 -0.51 4.01 4.47 2rlpA19 GLY 94 HA3 -0.31 0.08 0.46 -0.51 4.01 3.74 2rlpA19 THR 95 H -0.47 0.76 0.43 -0.55 8.28 8.45 2rlpA19 THR 95 HA -0.13 0.13 0.71 -0.75 4.39 4.36 2rlpA19 THR 95 HB -0.15 -0.04 -0.06 -0.04 4.32 4.03 2rlpA19 THR 95 HG23 -0.19 0.00 0.09 -0.04 1.22 1.08 2rlpA19 PHE 96 H -0.39 0.24 0.21 -0.55 8.34 7.85 2rlpA19 PHE 96 HA -0.07 0.28 0.88 -0.75 4.62 4.96 2rlpA19 PHE 96 HB2 0.05 -0.00 -0.28 -0.04 3.15 2.88 2rlpA19 PHE 96 HB3 0.06 0.04 -0.29 -0.04 3.06 2.82 2rlpA19 PHE 96 HD2 0.03 0.01 -0.31 -0.04 7.28 6.98 2rlpA19 PHE 96 HE2 0.14 -0.03 -0.12 -0.04 7.38 7.33 2rlpA19 PHE 96 HZ 0.20 -0.05 -0.08 -0.04 7.32 7.34 2rlpA19 THR 97 H 0.19 0.71 0.33 -0.55 8.28 8.96 2rlpA19 THR 97 HA -0.01 0.18 1.00 -0.75 4.39 4.81 2rlpA19 THR 97 HB 0.04 0.00 -0.01 -0.04 4.32 4.31 2rlpA19 THR 97 HG23 -0.03 0.00 -0.06 -0.04 1.22 1.09 2rlpA19 LEU 98 H 0.05 0.19 0.20 -0.55 8.37 8.27 2rlpA19 LEU 98 HA 0.18 0.53 1.21 -0.75 4.35 5.52 2rlpA19 LEU 98 HB2 0.04 0.02 0.07 -0.04 1.64 1.74 2rlpA19 LEU 98 HB3 0.10 -0.15 -0.04 -0.04 1.64 1.51 2rlpA19 LEU 98 HG 0.22 -0.00 -0.24 -0.04 1.64 1.57 2rlpA19 LEU 98 HD13 -0.11 0.02 -0.36 -0.04 0.93 0.44 2rlpA19 LEU 98 HD23 0.47 0.05 -0.20 -0.04 0.89 1.17 2rlpA19 THR 99 H 0.09 0.47 0.43 -0.55 8.28 8.72 2rlpA19 THR 99 HA 0.02 0.21 0.91 -0.75 4.39 4.77 2rlpA19 THR 99 HB 0.01 0.05 -0.03 -0.04 4.32 4.32 2rlpA19 THR 99 HG23 0.01 0.03 0.08 -0.04 1.22 1.29 2rlpA19 GLY 100 H 0.00 0.21 0.07 -0.55 8.43 8.17 2rlpA19 GLY 100 HA2 -0.01 0.05 0.39 -0.51 4.01 3.93 2rlpA19 GLY 100 HA3 -0.02 0.23 0.46 -0.51 4.01 4.17 2rlpA19 GLY 101 H 0.01 0.43 0.05 -0.55 8.43 8.37 2rlpA19 GLY 101 HA2 -0.01 0.19 0.47 -0.51 4.01 4.15 2rlpA19 GLY 101 HA3 -0.00 0.08 0.28 -0.51 4.01 3.86 2rlpA19 ASN 102 H 0.02 0.05 -0.22 -0.55 8.53 7.84 2rlpA19 ASN 102 HA -0.01 0.01 0.16 -0.75 4.76 4.17 2rlpA19 ASN 102 HB2 -0.01 -0.05 -0.24 -0.04 2.88 2.54 2rlpA19 ASN 102 HB3 -0.01 0.27 0.06 -0.04 2.79 3.07 2rlpA19 ASN 102 HD21 -0.03 0.05 -0.06 -0.04 7.03 6.95 2rlpA19 ASN 102 HD22 -0.03 -0.04 0.02 -0.04 7.74 7.65 2rlpA19 VAL 103 H -0.02 0.12 -0.71 -0.55 8.24 7.08 2rlpA19 VAL 103 HA -0.31 0.16 0.53 -0.75 4.13 3.74 2rlpA19 VAL 103 HB -0.07 -0.11 0.03 -0.04 2.12 1.93 2rlpA19 VAL 103 HG13 -0.06 0.02 -0.19 -0.04 0.97 0.70 2rlpA19 VAL 103 HG23 0.00 0.05 -0.30 -0.04 0.95 0.65 2rlpA19 PHE 104 H -0.11 0.17 0.01 -0.55 8.34 7.86 2rlpA19 PHE 104 HA 0.25 0.19 0.59 -0.75 4.62 4.89 2rlpA19 PHE 104 HB2 0.20 -0.11 0.22 -0.04 3.15 3.43 2rlpA19 PHE 104 HB3 0.43 0.14 0.08 -0.04 3.06 3.66 2rlpA19 PHE 104 HD2 0.44 -0.01 -0.10 -0.04 7.28 7.57 2rlpA19 PHE 104 HE2 0.25 0.01 -0.09 -0.04 7.38 7.50 2rlpA19 PHE 104 HZ 0.32 0.02 -0.07 -0.04 7.32 7.55 2rlpA19 GLU 105 H 0.05 0.43 0.14 -0.55 8.60 8.67 2rlpA19 GLU 105 HA -0.01 0.26 0.83 -0.75 4.29 4.62 2rlpA19 GLU 105 HB2 0.01 0.06 -0.09 -0.04 2.09 2.03 2rlpA19 GLU 105 HB3 0.03 -0.06 -0.30 -0.04 1.99 1.63 2rlpA19 GLU 105 HG2 0.01 -0.08 -0.17 -0.04 2.34 2.05 2rlpA19 GLU 105 HG3 -0.03 0.04 -0.22 -0.04 2.34 2.09 2rlpA19 TYR 106 H -0.00 0.67 0.14 -0.55 8.29 8.55 2rlpA19 TYR 106 HA -0.24 0.04 0.41 -0.75 4.56 4.01 2rlpA19 TYR 106 HB2 -0.20 0.13 0.13 -0.04 3.06 3.08 2rlpA19 TYR 106 HB3 -0.25 -0.15 0.24 -0.04 2.98 2.78 2rlpA19 TYR 106 HD2 -0.35 0.02 -0.27 -0.04 7.15 6.51 2rlpA19 TYR 106 HE2 -0.22 -0.11 -0.06 -0.04 6.85 6.41 2rlpA19 GLY 107 H -0.47 0.54 0.39 -0.55 8.43 8.35 2rlpA19 GLY 107 HA2 -0.48 -0.01 0.40 -0.51 4.01 3.40 2rlpA19 GLY 107 HA3 -0.36 0.16 0.84 -0.51 4.01 4.13 2rlpA19 VAL 108 H -0.17 0.52 0.12 -0.55 8.24 8.16 2rlpA19 VAL 108 HA 0.00 0.12 0.84 -0.75 4.13 4.33 2rlpA19 VAL 108 HB 0.01 0.03 0.26 -0.04 2.12 2.38 2rlpA19 VAL 108 HG13 0.14 0.05 0.04 -0.04 0.97 1.16 2rlpA19 VAL 108 HG23 0.14 -0.02 0.09 -0.04 0.95 1.13 2rlpA19 LYS 109 H 0.10 0.37 0.47 -0.55 8.42 8.80 2rlpA19 LYS 109 HA 0.26 0.26 1.12 -0.75 4.32 5.21 2rlpA19 LYS 109 HB2 0.01 0.05 0.06 -0.04 1.87 1.96 2rlpA19 LYS 109 HB3 0.05 -0.09 0.19 -0.04 1.79 1.89 2rlpA19 LYS 109 HG2 0.14 -0.01 -0.29 -0.04 1.46 1.26 2rlpA19 LYS 109 HG3 0.15 0.00 -0.14 -0.04 1.46 1.43 2rlpA19 LYS 109 HD2 -0.16 -0.02 -0.07 -0.04 1.69 1.40 2rlpA19 LYS 109 HD3 -0.71 -0.01 -0.13 -0.04 1.68 0.79 2rlpA19 LYS 109 HE2 -0.42 -0.00 -0.05 -0.04 2.99 2.47 2rlpA19 LYS 109 HE3 -0.29 0.01 -0.07 -0.04 2.99 2.60 2rlpA19 ALA 110 H 0.38 0.96 0.29 -0.55 8.40 9.48 2rlpA19 ALA 110 HA 0.27 0.37 1.07 -0.75 4.34 5.30 2rlpA19 ALA 110 HB3 -0.30 -0.00 0.07 -0.04 1.41 1.14 2rlpA19 VAL 111 H 0.19 0.62 0.15 -0.55 8.24 8.65 2rlpA19 VAL 111 HA 0.24 0.07 0.85 -0.75 4.13 4.55 2rlpA19 VAL 111 HB 0.07 -0.07 -0.00 -0.04 2.12 2.08 2rlpA19 VAL 111 HG13 0.08 -0.01 0.03 -0.04 0.97 1.02 2rlpA19 VAL 111 HG23 0.09 0.02 -0.11 -0.04 0.95 0.92 2rlpA19 TYR 112 H 0.26 0.72 0.51 -0.55 8.29 9.23 2rlpA19 TYR 112 HA 0.13 0.17 0.81 -0.75 4.56 4.91 2rlpA19 TYR 112 HB2 0.00 0.00 -0.05 -0.04 3.06 2.98 2rlpA19 TYR 112 HB3 0.02 0.00 -0.01 -0.04 2.98 2.95 2rlpA19 TYR 112 HD2 0.00 -0.07 -0.29 -0.04 7.15 6.76 2rlpA19 TYR 112 HE2 0.02 -0.07 -0.18 -0.04 6.85 6.58 2rlpA19 THR 113 H -0.37 0.82 0.48 -0.55 8.28 8.66 2rlpA19 THR 113 HA -0.00 0.11 0.73 -0.75 4.39 4.47 2rlpA19 THR 113 HB -0.11 0.01 -0.09 -0.04 4.32 4.09 2rlpA19 THR 113 HG23 -0.04 -0.03 0.01 -0.04 1.22 1.12 2rlpA19 CYS 114 H -0.10 0.13 0.09 -0.55 8.50 8.07 2rlpA19 CYS 114 HA -0.18 0.11 1.06 -0.75 4.58 4.81 2rlpA19 CYS 114 HB2 0.08 0.04 -0.18 -0.04 2.97 2.88 2rlpA19 CYS 114 HB3 -0.15 0.04 0.25 -0.04 2.97 3.07 2rlpA19 ASN 115 H -0.23 0.28 0.34 -0.55 8.53 8.37 2rlpA19 ASN 115 HA -0.10 0.18 0.87 -0.75 4.76 4.95 2rlpA19 ASN 115 HB2 -0.72 0.07 0.04 -0.04 2.88 2.23 2rlpA19 ASN 115 HB3 -0.13 -0.05 0.22 -0.04 2.79 2.79 2rlpA19 ASN 115 HD21 -0.04 0.06 0.14 -0.04 7.03 7.14 2rlpA19 ASN 115 HD22 0.04 0.03 -0.01 -0.04 7.74 7.75 2rlpA19 GLU 116 H -0.05 0.16 0.21 -0.55 8.60 8.37 2rlpA19 GLU 116 HA -0.04 0.18 0.89 -0.75 4.29 4.56 2rlpA19 GLU 116 HB2 -0.01 0.03 0.05 -0.04 2.09 2.12 2rlpA19 GLU 116 HB3 0.01 0.02 0.09 -0.04 1.99 2.06 2rlpA19 GLU 116 HG2 0.01 0.02 0.01 -0.04 2.34 2.34 2rlpA19 GLU 116 HG3 0.02 -0.01 0.02 -0.04 2.34 2.33 2rlpA19 GLY 117 H 0.02 0.16 0.01 -0.55 8.43 8.09 2rlpA19 GLY 117 HA2 0.07 0.01 0.37 -0.51 4.01 3.94 2rlpA19 GLY 117 HA3 0.14 0.20 0.69 -0.51 4.01 4.52 2rlpA19 TYR 118 H 0.06 0.40 -0.85 -0.55 8.29 7.34 2rlpA19 TYR 118 HA 0.01 0.10 0.63 -0.75 4.56 4.54 2rlpA19 TYR 118 HB2 -0.00 -0.02 -0.06 -0.04 3.06 2.94 2rlpA19 TYR 118 HB3 -0.00 0.08 -0.20 -0.04 2.98 2.82 2rlpA19 TYR 118 HD2 -0.01 -0.13 -0.24 -0.04 7.15 6.73 2rlpA19 TYR 118 HE2 -0.03 0.04 -0.18 -0.04 6.85 6.64 2rlpA19 GLN 119 H 0.06 0.12 0.06 -0.55 8.47 8.17 2rlpA19 GLN 119 HA -0.12 0.24 1.09 -0.75 4.36 4.82 2rlpA19 GLN 119 HB2 0.02 0.07 0.05 -0.04 2.15 2.25 2rlpA19 GLN 119 HB3 -0.01 0.01 -0.00 -0.04 2.02 1.98 2rlpA19 GLN 119 HG2 0.03 -0.05 0.13 -0.04 2.40 2.47 2rlpA19 GLN 119 HG3 0.04 0.11 0.17 -0.04 2.39 2.67 2rlpA19 GLN 119 HE21 0.04 0.09 0.04 -0.04 6.97 7.10 2rlpA19 GLN 119 HE22 0.04 -0.02 0.02 -0.04 7.69 7.69 2rlpA19 LEU 120 H 0.05 0.21 0.19 -0.55 8.37 8.28 2rlpA19 LEU 120 HA 0.06 0.01 0.54 -0.75 4.35 4.20 2rlpA19 LEU 120 HB2 -0.03 0.03 -0.37 -0.04 1.64 1.24 2rlpA19 LEU 120 HB3 0.13 0.21 -0.33 -0.04 1.64 1.61 2rlpA19 LEU 120 HG 0.07 -0.19 -0.29 -0.04 1.64 1.18 2rlpA19 LEU 120 HD13 -0.00 -0.01 -0.50 -0.04 0.93 0.38 2rlpA19 LEU 120 HD23 0.19 0.03 -0.24 -0.04 0.89 0.82 2rlpA19 LEU 121 H -0.01 0.75 0.25 -0.55 8.37 8.82 2rlpA19 LEU 121 HA 0.00 0.15 1.04 -0.75 4.35 4.78 2rlpA19 LEU 121 HB2 -0.02 0.03 0.16 -0.04 1.64 1.76 2rlpA19 LEU 121 HB3 -0.02 -0.00 0.03 -0.04 1.64 1.61 2rlpA19 LEU 121 HG 0.02 -0.17 -0.07 -0.04 1.64 1.37 2rlpA19 LEU 121 HD13 -0.01 0.02 -0.02 -0.04 0.93 0.88 2rlpA19 LEU 121 HD23 0.01 0.04 0.02 -0.04 0.89 0.91 2rlpA19 GLY 122 H -0.01 0.16 0.07 -0.55 8.43 8.10 2rlpA19 GLY 122 HA2 -0.04 -0.02 0.35 -0.51 4.01 3.79 2rlpA19 GLY 122 HA3 -0.06 0.29 0.73 -0.51 4.01 4.46 2rlpA19 GLU 123 H -0.04 0.15 0.15 -0.55 8.60 8.31 2rlpA19 GLU 123 HA 0.00 0.19 0.68 -0.75 4.29 4.41 2rlpA19 GLU 123 HB2 -0.02 -0.01 0.10 -0.04 2.09 2.12 2rlpA19 GLU 123 HB3 0.01 0.04 0.09 -0.04 1.99 2.08 2rlpA19 GLU 123 HG2 -0.01 -0.08 0.03 -0.04 2.34 2.24 2rlpA19 GLU 123 HG3 -0.00 0.03 0.03 -0.04 2.34 2.36 2rlpA19 ILE 124 H -0.09 -0.01 -0.14 -0.55 8.25 7.46 2rlpA19 ILE 124 HA -0.21 0.19 0.97 -0.75 4.18 4.38 2rlpA19 ILE 124 HB -0.24 0.02 0.22 -0.04 1.89 1.85 2rlpA19 ILE 124 HG12 -0.11 -0.16 -0.06 -0.04 1.49 1.12 2rlpA19 ILE 124 HG13 -0.15 0.02 -0.01 -0.04 1.21 1.03 2rlpA19 ILE 124 HG23 -0.91 0.08 -0.03 -0.04 0.93 0.02 2rlpA19 ILE 124 HD13 -0.08 0.05 -0.14 -0.04 0.88 0.66 2rlpA19 ASN 125 H 0.08 0.26 -0.08 -0.55 8.53 8.24 2rlpA19 ASN 125 HA 0.01 0.13 0.39 -0.75 4.76 4.54 2rlpA19 ASN 125 HB2 0.13 0.11 0.17 -0.04 2.88 3.25 2rlpA19 ASN 125 HB3 0.08 0.02 -0.03 -0.04 2.79 2.82 2rlpA19 ASN 125 HD21 0.10 0.04 0.04 -0.04 7.03 7.17 2rlpA19 ASN 125 HD22 0.10 -0.04 -0.01 -0.04 7.74 7.75 2rlpA19 TYR 126 H -0.23 0.39 -0.88 -0.55 8.29 7.02 2rlpA19 TYR 126 HA 0.05 0.26 0.82 -0.75 4.56 4.93 2rlpA19 TYR 126 HB2 0.07 -0.06 -0.20 -0.04 3.06 2.82 2rlpA19 TYR 126 HB3 0.06 0.03 -0.31 -0.04 2.98 2.71 2rlpA19 TYR 126 HD2 0.05 -0.03 -0.32 -0.04 7.15 6.81 2rlpA19 TYR 126 HE2 0.03 0.02 -0.05 -0.04 6.85 6.80 2rlpA19 ARG 127 H 0.25 0.30 0.07 -0.55 8.46 8.52 2rlpA19 ARG 127 HA 0.03 0.32 0.79 -0.75 4.34 4.72 2rlpA19 ARG 127 HB2 -0.20 -0.08 0.13 -0.04 1.90 1.70 2rlpA19 ARG 127 HB3 0.16 -0.02 0.00 -0.04 1.80 1.90 2rlpA19 ARG 127 HG2 -0.12 0.21 -0.18 -0.04 1.67 1.54 2rlpA19 ARG 127 HG3 -0.16 -0.02 -0.54 -0.04 1.67 0.91 2rlpA19 ARG 127 HD2 -0.57 -0.01 -0.09 -0.04 3.22 2.50 2rlpA19 ARG 127 HD3 -0.33 -0.04 -0.40 -0.04 3.22 2.41 2rlpA19 GLU 128 H 0.22 0.24 0.24 -0.55 8.60 8.75 2rlpA19 GLU 128 HA 0.27 0.27 1.14 -0.75 4.29 5.22 2rlpA19 GLU 128 HB2 0.20 -0.05 0.13 -0.04 2.09 2.32 2rlpA19 GLU 128 HB3 0.07 0.06 -0.06 -0.04 1.99 2.02 2rlpA19 GLU 128 HG2 0.13 0.06 -0.03 -0.04 2.34 2.46 2rlpA19 GLU 128 HG3 0.53 -0.08 -0.17 -0.04 2.34 2.58 2rlpA19 CYS 129 H -0.09 0.71 0.25 -0.55 8.50 8.82 2rlpA19 CYS 129 HA -0.38 0.19 0.77 -0.75 4.58 4.41 2rlpA19 CYS 129 HB2 -1.49 0.01 -0.09 -0.04 2.97 1.36 2rlpA19 CYS 129 HB3 -0.46 -0.12 0.18 -0.04 2.97 2.54 2rlpA19 ASP 130 H -0.11 0.88 0.25 -0.55 8.40 8.87 2rlpA19 ASP 130 HA 0.05 0.16 0.69 -0.75 4.63 4.78 2rlpA19 ASP 130 HB2 0.01 0.04 0.04 -0.04 2.71 2.76 2rlpA19 ASP 130 HB3 0.01 0.02 0.11 -0.04 2.70 2.80 2rlpA19 THR 131 H 0.09 0.11 0.14 -0.55 8.28 8.06 2rlpA19 THR 131 HA -0.11 0.15 0.37 -0.75 4.39 4.05 2rlpA19 THR 131 HB -0.07 0.04 -0.00 -0.04 4.32 4.26 2rlpA19 THR 131 HG23 -0.06 0.00 -0.14 -0.04 1.22 0.97 2rlpA19 ASP 132 H -0.00 -0.03 -0.07 -0.55 8.40 7.75 2rlpA19 ASP 132 HA -0.02 0.10 0.49 -0.75 4.63 4.45 2rlpA19 ASP 132 HB2 -0.00 -0.03 0.05 -0.04 2.71 2.69 2rlpA19 ASP 132 HB3 0.00 -0.05 0.01 -0.04 2.70 2.62 2rlpA19 GLY 133 H -0.04 -0.03 -0.38 -0.55 8.43 7.43 2rlpA19 GLY 133 HA2 -0.24 0.14 0.19 -0.51 4.01 3.59 2rlpA19 GLY 133 HA3 -0.09 0.16 0.54 -0.51 4.01 4.12 2rlpA19 TRP 134 H 0.04 0.21 0.06 -0.55 7.97 7.74 2rlpA19 TRP 134 HA -0.01 0.14 0.32 -0.75 4.62 4.31 2rlpA19 TRP 134 HB2 -0.07 0.01 0.06 -0.04 3.23 3.20 2rlpA19 TRP 134 HB3 -0.07 0.12 -0.06 -0.04 3.23 3.17 2rlpA19 TRP 134 HD1 -0.08 0.04 -0.07 -0.04 7.22 7.07 2rlpA19 TRP 134 HE1 -0.17 0.28 -0.69 -0.04 10.20 9.58 2rlpA19 TRP 134 HE3 -0.02 -0.03 -0.56 -0.04 7.59 6.93 2rlpA19 TRP 134 HZ2 0.04 0.03 -0.10 -0.04 7.44 7.37 2rlpA19 TRP 134 HZ3 0.05 -0.00 -0.17 -0.04 7.13 6.96 2rlpA19 TRP 134 HH2 0.31 -0.06 -0.17 -0.04 7.19 7.22 2rlpA19 THR 135 H 0.19 0.69 0.45 -0.55 8.28 9.06 2rlpA19 THR 135 HA 0.05 0.04 0.86 -0.75 4.39 4.59 2rlpA19 THR 135 HB 0.02 -0.03 0.11 -0.04 4.32 4.38 2rlpA19 THR 135 HG23 0.04 0.03 0.07 -0.04 1.22 1.32 2rlpA19 ASN 136 H 0.01 0.05 0.15 -0.55 8.53 8.18 2rlpA19 ASN 136 HA -0.04 -0.08 0.37 -0.75 4.76 4.26 2rlpA19 ASN 136 HB2 -0.13 0.33 0.11 -0.04 2.88 3.15 2rlpA19 ASN 136 HB3 -0.13 0.06 0.22 -0.04 2.79 2.91 2rlpA19 ASN 136 HD21 -0.08 -0.06 0.04 -0.04 7.03 6.90 2rlpA19 ASN 136 HD22 -0.09 -0.00 0.10 -0.04 7.74 7.71 2rlpA19 ASP 137 H -0.09 0.00 0.12 -0.55 8.40 7.89 2rlpA19 ASP 137 HA -0.09 0.25 0.75 -0.75 4.63 4.79 2rlpA19 ASP 137 HB2 -0.06 -0.07 0.04 -0.04 2.71 2.59 2rlpA19 ASP 137 HB3 -0.09 0.05 0.00 -0.04 2.70 2.62 2rlpA19 ILE 138 H -0.15 0.05 0.11 -0.55 8.25 7.70 2rlpA19 ILE 138 HA -0.33 0.18 0.41 -0.75 4.18 3.69 2rlpA19 ILE 138 HB -0.16 -0.12 0.11 -0.04 1.89 1.68 2rlpA19 ILE 138 HG12 -0.25 0.17 0.03 -0.04 1.49 1.39 2rlpA19 ILE 138 HG13 -0.20 -0.04 0.15 -0.04 1.21 1.08 2rlpA19 ILE 138 HG23 -0.24 0.06 -0.17 -0.04 0.93 0.55 2rlpA19 ILE 138 HD13 -0.09 0.00 0.04 -0.04 0.88 0.80 2rlpA19 PRO 139 HA -0.20 0.02 0.48 -0.51 4.44 4.23 2rlpA19 PRO 139 HB2 -0.23 -0.07 -0.17 -0.04 2.28 1.77 2rlpA19 PRO 139 HB3 -0.18 0.11 0.03 -0.04 2.02 1.94 2rlpA19 PRO 139 HG2 -0.91 -0.03 -0.03 -0.04 2.03 1.01 2rlpA19 PRO 139 HG3 -0.20 0.03 -0.08 -0.04 2.03 1.73 2rlpA19 PRO 139 HD2 -0.60 0.04 0.14 -0.04 3.68 3.21 2rlpA19 PRO 139 HD3 -0.29 0.42 0.21 -0.04 3.65 3.94 2rlpA19 ILE 140 H -0.13 0.21 0.23 -0.55 8.25 8.02 2rlpA19 ILE 140 HA -0.09 0.10 0.39 -0.75 4.18 3.83 2rlpA19 ILE 140 HB -0.05 -0.08 0.16 -0.04 1.89 1.87 2rlpA19 ILE 140 HG12 -0.05 -0.04 0.02 -0.04 1.49 1.39 2rlpA19 ILE 140 HG13 -0.07 0.06 0.01 -0.04 1.21 1.17 2rlpA19 ILE 140 HG23 -0.04 -0.01 -0.24 -0.04 0.93 0.60 2rlpA19 ILE 140 HD13 -0.09 0.02 0.11 -0.04 0.88 0.88 2rlpA19 CYS 141 H 0.02 0.17 0.16 -0.55 8.50 8.30 2rlpA19 CYS 141 HA 0.09 0.18 0.45 -0.75 4.58 4.55 2rlpA19 CYS 141 HB2 -0.02 -0.04 0.15 -0.04 2.97 3.02 2rlpA19 CYS 141 HB3 0.05 0.03 -0.06 -0.04 2.97 2.94 2rlpA19 GLU 142 H 0.17 0.03 -0.14 -0.55 8.60 8.11 2rlpA19 GLU 142 HA 0.08 0.16 0.28 -0.75 4.29 4.06 2rlpA19 GLU 142 HB2 0.00 0.13 -0.58 -0.04 2.09 1.60 2rlpA19 GLU 142 HB3 0.02 -0.02 -0.16 -0.04 1.99 1.79 2rlpA19 GLU 142 HG2 -0.02 -0.02 -0.06 -0.04 2.34 2.20 2rlpA19 GLU 142 HG3 -0.02 -0.03 -0.02 -0.04 2.34 2.23