============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 3 1.000 14.760 31.385 12.087 -99.200 -91.000 PHE 7 1.000 14.045 29.077 23.015 -99.200 -91.000 TYR 8 0.840 20.442 35.935 28.969 -99.200 -91.000 TYR 13 0.840 7.690 36.386 31.553 -99.200 -91.000 PHE 24 1.000 9.445 36.715 13.687 -99.200 -91.000 PHE 35 1.000 14.822 36.233 8.348 -99.200 -91.000 PHE 37 1.000 14.464 43.210 6.179 -99.200 -91.000 HIS 62 0.900 32.323 42.047 -1.396 -99.200 -91.000 PHE 91 1.000 21.495 39.570 24.713 -99.200 -91.000 TRP 92 1.040 25.433 42.526 25.031 -99.200 -91.000 TRP6 92 1.020 25.124 42.692 22.686 -99.200 -91.000 PHE 103 1.000 31.017 34.730 10.379 -99.200 -91.000 TRP 114 1.040 22.609 25.644 13.205 -99.200 -91.000 TRP6 114 1.020 21.973 24.014 14.802 -99.200 -91.000 TRP 117 1.040 27.262 22.856 4.461 -99.200 -91.000 TRP6 117 1.020 28.996 24.375 5.068 -99.200 -91.000 TYR 127 0.840 28.688 29.468 5.987 -99.200 -91.000 PHE 128 1.000 21.087 30.871 1.698 -99.200 -91.000 TYR 129 0.840 25.237 29.480 11.730 -99.200 -91.000 PHE 133 1.000 21.081 35.769 19.378 -99.200 -91.000 PHE 143 1.000 7.444 46.432 25.982 -99.200 -91.000 PHE 151 1.000 25.049 36.602 10.420 -99.200 -91.000 PHE 164 1.000 38.611 20.158 10.801 -99.200 -91.000 TYR 173 0.840 34.843 34.841 6.230 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rciA1 THR 41 HA 0.15 -0.09 0.20 -0.75 4.39 3.89 2rciA1 THR 41 HB 0.17 -0.02 0.01 -0.04 4.32 4.45 2rciA1 THR 41 HG23 0.11 -0.01 0.03 -0.04 1.22 1.31 2rciA1 ASN 42 H 0.10 0.09 0.03 -0.55 8.53 8.20 2rciA1 ASN 42 HA 0.01 0.27 0.75 -0.75 4.76 5.03 2rciA1 ASN 42 HB2 -0.18 -0.06 0.02 -0.04 2.88 2.62 2rciA1 ASN 42 HB3 -0.18 0.07 0.10 -0.04 2.79 2.74 2rciA1 ASN 42 HD21 -0.02 -0.05 -0.08 -0.04 7.03 6.84 2rciA1 ASN 42 HD22 -0.03 0.16 -0.05 -0.04 7.74 7.77 2rciA1 PHE 43 H 0.24 0.06 -0.30 -0.55 8.34 7.79 2rciA1 PHE 43 HA -0.03 0.26 0.66 -0.75 4.62 4.75 2rciA1 PHE 43 HB2 -0.05 -0.06 -0.19 -0.04 3.15 2.80 2rciA1 PHE 43 HB3 -0.16 -0.03 -0.42 -0.04 3.06 2.41 2rciA1 PHE 43 HD2 -0.06 -0.01 -0.28 -0.04 7.28 6.88 2rciA1 PHE 43 HE2 -0.05 0.00 -0.26 -0.04 7.38 7.03 2rciA1 PHE 43 HZ 0.39 0.04 -0.17 -0.04 7.32 7.54 2rciA1 ASN 44 H -0.17 0.88 0.30 -0.55 8.53 9.00 2rciA1 ASN 44 HA -0.78 0.07 0.76 -0.75 4.76 4.05 2rciA1 ASN 44 HB2 -1.47 0.10 0.17 -0.04 2.88 1.64 2rciA1 ASN 44 HB3 -0.55 -0.08 0.23 -0.04 2.79 2.35 2rciA1 ASN 44 HD21 -0.58 -0.03 -0.04 -0.04 7.03 6.34 2rciA1 ASN 44 HD22 -0.66 0.07 -0.04 -0.04 7.74 7.07 2rciA1 GLU 45 H -0.20 0.20 0.07 -0.55 8.60 8.13 2rciA1 GLU 45 HA -0.28 0.18 0.59 -0.75 4.29 4.02 2rciA1 GLU 45 HB2 0.11 -0.02 0.09 -0.04 2.09 2.23 2rciA1 GLU 45 HB3 -0.17 -0.03 -0.07 -0.04 1.99 1.68 2rciA1 GLU 45 HG2 -0.10 -0.00 -0.14 -0.04 2.34 2.05 2rciA1 GLU 45 HG3 0.05 0.14 -0.19 -0.04 2.34 2.30 2rciA1 ILE 46 H -0.38 0.77 0.31 -0.55 8.25 8.39 2rciA1 ILE 46 HA 0.02 0.13 0.90 -0.75 4.18 4.47 2rciA1 ILE 46 HB -0.39 -0.02 0.04 -0.04 1.89 1.48 2rciA1 ILE 46 HG12 -0.10 -0.01 -0.12 -0.04 1.49 1.22 2rciA1 ILE 46 HG13 -0.26 0.06 -0.81 -0.04 1.21 0.16 2rciA1 ILE 46 HG23 0.17 -0.01 -0.18 -0.04 0.93 0.87 2rciA1 ILE 46 HD13 -0.42 0.01 -0.14 -0.04 0.88 0.29 2rciA1 PHE 47 H 0.35 0.23 0.11 -0.55 8.34 8.48 2rciA1 PHE 47 HA 0.07 0.05 0.73 -0.75 4.62 4.72 2rciA1 PHE 47 HB2 0.02 0.02 0.15 -0.04 3.15 3.30 2rciA1 PHE 47 HB3 0.03 -0.03 0.01 -0.04 3.06 3.03 2rciA1 PHE 47 HD2 0.00 -0.01 -0.10 -0.04 7.28 7.13 2rciA1 PHE 47 HE2 -0.00 0.01 -0.21 -0.04 7.38 7.14 2rciA1 PHE 47 HZ 0.00 0.05 -0.11 -0.04 7.32 7.21 2rciA1 TYR 48 H 0.25 0.85 0.26 -0.55 8.29 9.10 2rciA1 TYR 48 HA 0.12 0.14 0.62 -0.75 4.56 4.68 2rciA1 TYR 48 HB2 0.19 0.04 0.01 -0.04 3.06 3.26 2rciA1 TYR 48 HB3 0.16 -0.01 0.29 -0.04 2.98 3.38 2rciA1 TYR 48 HD2 0.05 0.02 0.02 -0.04 7.15 7.20 2rciA1 TYR 48 HE2 0.05 -0.04 -0.12 -0.04 6.85 6.70 2rciA1 VAL 49 H 0.04 0.30 -0.09 -0.55 8.24 7.93 2rciA1 VAL 49 HA 0.05 0.27 0.89 -0.75 4.13 4.59 2rciA1 VAL 49 HB 0.14 0.01 -0.04 -0.04 2.12 2.19 2rciA1 VAL 49 HG13 0.13 -0.01 -0.44 -0.04 0.97 0.60 2rciA1 VAL 49 HG23 0.18 0.01 -0.30 -0.04 0.95 0.80 2rciA1 GLU 50 H 0.11 0.16 0.11 -0.55 8.60 8.44 2rciA1 GLU 50 HA -0.00 0.18 0.65 -0.75 4.29 4.36 2rciA1 GLU 50 HB2 0.24 -0.03 0.07 -0.04 2.09 2.32 2rciA1 GLU 50 HB3 0.02 -0.01 0.07 -0.04 1.99 2.03 2rciA1 GLU 50 HG2 0.02 0.03 0.05 -0.04 2.34 2.41 2rciA1 GLU 50 HG3 0.08 0.04 0.04 -0.04 2.34 2.45 2rciA1 PRO 51 HA -0.03 0.10 0.33 -0.51 4.44 4.32 2rciA1 PRO 51 HB2 -0.05 0.04 0.04 -0.04 2.28 2.26 2rciA1 PRO 51 HB3 -0.05 0.07 0.10 -0.04 2.02 2.11 2rciA1 PRO 51 HG2 -0.04 0.07 0.10 -0.04 2.03 2.12 2rciA1 PRO 51 HG3 -0.04 0.09 0.12 -0.04 2.03 2.16 2rciA1 PRO 51 HD2 -0.03 0.08 0.21 -0.04 3.68 3.89 2rciA1 PRO 51 HD3 -0.03 0.18 0.28 -0.04 3.65 4.04 2rciA1 GLN 52 H -0.12 0.12 -0.27 -0.55 8.47 7.66 2rciA1 GLN 52 HA -0.16 0.10 0.35 -0.75 4.36 3.91 2rciA1 GLN 52 HB2 -0.34 0.06 0.08 -0.04 2.15 1.91 2rciA1 GLN 52 HB3 -0.21 0.00 0.07 -0.04 2.02 1.84 2rciA1 GLN 52 HG2 -0.39 -0.14 -0.11 -0.04 2.40 1.72 2rciA1 GLN 52 HG3 -1.49 0.08 -0.26 -0.04 2.39 0.68 2rciA1 GLN 52 HE21 -0.02 0.03 -0.02 -0.04 6.97 6.93 2rciA1 GLN 52 HE22 -0.02 -0.08 -0.03 -0.04 7.69 7.51 2rciA1 TYR 53 H -0.01 0.45 -0.52 -0.55 8.29 7.66 2rciA1 TYR 53 HA 0.01 0.19 0.87 -0.75 4.56 4.88 2rciA1 TYR 53 HB2 0.02 0.04 0.02 -0.04 3.06 3.09 2rciA1 TYR 53 HB3 0.02 -0.03 0.11 -0.04 2.98 3.04 2rciA1 TYR 53 HD2 -0.00 -0.08 -0.00 -0.04 7.15 7.03 2rciA1 TYR 53 HE2 -0.02 0.15 -0.03 -0.04 6.85 6.91 2rciA1 ILE 54 H 0.03 0.49 -0.18 -0.55 8.25 8.05 2rciA1 ILE 54 HA 0.13 0.01 0.37 -0.75 4.18 3.93 2rciA1 ILE 54 HB -0.02 0.15 0.13 -0.04 1.89 2.10 2rciA1 ILE 54 HG12 -0.03 -0.04 -0.05 -0.04 1.49 1.33 2rciA1 ILE 54 HG13 0.00 0.00 -0.03 -0.04 1.21 1.14 2rciA1 ILE 54 HG23 -0.10 -0.00 -0.12 -0.04 0.93 0.66 2rciA1 ILE 54 HD13 -0.09 0.01 0.01 -0.04 0.88 0.77 2rciA1 ALA 55 H 0.03 0.19 -0.26 -0.55 8.40 7.83 2rciA1 ALA 55 HA 0.04 0.07 0.36 -0.75 4.34 4.06 2rciA1 ALA 55 HB3 0.03 0.03 0.03 -0.04 1.41 1.45 2rciA1 GLN 56 H 0.11 0.17 -0.24 -0.55 8.47 7.97 2rciA1 GLN 56 HA 0.07 0.06 0.41 -0.75 4.36 4.14 2rciA1 GLN 56 HB2 0.11 -0.03 0.13 -0.04 2.15 2.31 2rciA1 GLN 56 HB3 0.13 0.12 0.13 -0.04 2.02 2.35 2rciA1 GLN 56 HG2 0.05 0.01 -0.19 -0.04 2.40 2.22 2rciA1 GLN 56 HG3 0.05 0.00 0.03 -0.04 2.39 2.43 2rciA1 GLN 56 HE21 0.00 0.54 -0.00 -0.04 6.97 7.47 2rciA1 GLN 56 HE22 0.03 -0.01 -0.04 -0.04 7.69 7.63 2rciA1 ALA 57 H 0.14 0.39 -0.14 -0.55 8.40 8.25 2rciA1 ALA 57 HA 0.08 0.03 0.45 -0.75 4.34 4.15 2rciA1 ALA 57 HB3 0.26 0.01 0.03 -0.04 1.41 1.67 2rciA1 ILE 58 H 0.18 0.59 -0.17 -0.55 8.25 8.30 2rciA1 ILE 58 HA 0.25 0.00 0.38 -0.75 4.18 4.06 2rciA1 ILE 58 HB 0.08 0.13 0.16 -0.04 1.89 2.22 2rciA1 ILE 58 HG12 0.08 -0.02 -0.01 -0.04 1.49 1.50 2rciA1 ILE 58 HG13 0.13 0.04 0.02 -0.04 1.21 1.36 2rciA1 ILE 58 HG23 0.07 -0.01 -0.12 -0.04 0.93 0.83 2rciA1 ILE 58 HD13 -0.02 -0.03 -0.10 -0.04 0.88 0.69 2rciA1 ARG 59 H 0.08 0.50 -0.11 -0.55 8.46 8.38 2rciA1 ARG 59 HA 0.04 0.01 0.33 -0.75 4.34 3.98 2rciA1 ARG 59 HB2 0.04 0.00 0.11 -0.04 1.90 2.01 2rciA1 ARG 59 HB3 0.05 0.09 0.18 -0.04 1.80 2.08 2rciA1 ARG 59 HG2 0.01 0.02 -0.21 -0.04 1.67 1.45 2rciA1 ARG 59 HG3 0.02 -0.03 0.02 -0.04 1.67 1.64 2rciA1 ARG 59 HD2 0.01 0.01 -0.02 -0.04 3.22 3.17 2rciA1 ARG 59 HD3 0.02 -0.04 -0.01 -0.04 3.22 3.15 2rciA1 LEU 60 H 0.06 0.56 -0.13 -0.55 8.37 8.31 2rciA1 LEU 60 HA 0.05 0.04 0.32 -0.75 4.35 4.01 2rciA1 LEU 60 HB2 0.06 0.02 0.07 -0.04 1.64 1.75 2rciA1 LEU 60 HB3 0.16 -0.02 -0.02 -0.04 1.64 1.72 2rciA1 LEU 60 HG 0.06 0.10 0.06 -0.04 1.64 1.82 2rciA1 LEU 60 HD13 0.06 -0.01 -0.11 -0.04 0.93 0.82 2rciA1 LEU 60 HD23 0.05 0.00 -0.06 -0.04 0.89 0.85 2rciA1 THR 61 H 0.04 0.59 -0.14 -0.55 8.28 8.23 2rciA1 THR 61 HA -0.05 -0.01 0.43 -0.75 4.39 4.01 2rciA1 THR 61 HB 0.06 0.09 0.12 -0.04 4.32 4.56 2rciA1 THR 61 HG23 -0.05 -0.02 -0.14 -0.04 1.22 0.96 2rciA1 ASN 62 H 0.07 0.68 -0.13 -0.55 8.53 8.59 2rciA1 ASN 62 HA 0.08 -0.02 0.40 -0.75 4.76 4.47 2rciA1 ASN 62 HB2 0.04 0.19 0.19 -0.04 2.88 3.26 2rciA1 ASN 62 HB3 0.03 -0.06 -0.01 -0.04 2.79 2.71 2rciA1 ASN 62 HD21 0.05 -0.07 -0.04 -0.04 7.03 6.93 2rciA1 ASN 62 HD22 0.04 -0.02 -0.04 -0.04 7.74 7.68 2rciA1 THR 63 H 0.01 0.42 -0.28 -0.55 8.28 7.88 2rciA1 THR 63 HA -0.08 -0.00 0.33 -0.75 4.39 3.88 2rciA1 THR 63 HB -0.19 0.12 0.12 -0.04 4.32 4.33 2rciA1 THR 63 HG23 -0.32 -0.02 -0.09 -0.04 1.22 0.75 2rciA1 PHE 64 H 0.09 0.46 -0.19 -0.55 8.34 8.15 2rciA1 PHE 64 HA 0.05 0.05 0.56 -0.75 4.62 4.52 2rciA1 PHE 64 HB2 -0.18 0.11 0.08 -0.04 3.15 3.12 2rciA1 PHE 64 HB3 0.01 -0.08 0.05 -0.04 3.06 3.00 2rciA1 PHE 64 HD2 0.01 0.11 0.01 -0.04 7.28 7.37 2rciA1 PHE 64 HE2 -0.01 0.04 -0.02 -0.04 7.38 7.34 2rciA1 PHE 64 HZ -0.02 -0.01 -0.08 -0.04 7.32 7.18 2rciA1 GLN 65 H 0.17 0.43 -0.36 -0.55 8.47 8.17 2rciA1 GLN 65 HA 0.40 -0.02 0.49 -0.75 4.36 4.48 2rciA1 GLN 65 HB2 0.10 0.16 0.08 -0.04 2.15 2.44 2rciA1 GLN 65 HB3 0.12 -0.04 0.05 -0.04 2.02 2.11 2rciA1 GLN 65 HG2 0.16 0.17 0.12 -0.04 2.40 2.81 2rciA1 GLN 65 HG3 0.13 -0.03 0.06 -0.04 2.39 2.51 2rciA1 GLN 65 HE21 0.38 -0.15 -0.04 -0.04 6.97 7.11 2rciA1 GLN 65 HE22 0.19 0.06 -0.14 -0.04 7.69 7.75 2rciA1 GLY 66 H 0.04 0.42 -0.36 -0.55 8.43 7.99 2rciA1 GLY 66 HA2 0.01 0.03 0.31 -0.51 4.01 3.86 2rciA1 GLY 66 HA3 -0.02 0.07 0.26 -0.51 4.01 3.81 2rciA1 ALA 67 H 0.14 0.49 -0.51 -0.55 8.40 7.96 2rciA1 ALA 67 HA -0.09 0.06 0.65 -0.75 4.34 4.21 2rciA1 ALA 67 HB3 -0.13 0.02 0.03 -0.04 1.41 1.29 2rciA1 ILE 68 H 0.05 0.52 -0.29 -0.55 8.25 7.99 2rciA1 ILE 68 HA -0.03 0.17 0.70 -0.75 4.18 4.26 2rciA1 ILE 68 HB 0.01 0.12 0.10 -0.04 1.89 2.09 2rciA1 ILE 68 HG12 0.08 0.01 -0.01 -0.04 1.49 1.53 2rciA1 ILE 68 HG13 -0.19 -0.06 -0.06 -0.04 1.21 0.86 2rciA1 ILE 68 HG23 -0.05 0.02 -0.23 -0.04 0.93 0.64 2rciA1 ILE 68 HD13 -0.22 0.00 -0.25 -0.04 0.88 0.37 2rciA1 ASP 69 H -0.05 0.56 0.14 -0.55 8.40 8.50 2rciA1 ASP 69 HA -0.02 0.14 0.54 -0.75 4.63 4.53 2rciA1 ASP 69 HB2 -0.04 0.06 0.05 -0.04 2.71 2.75 2rciA1 ASP 69 HB3 -0.01 -0.21 0.14 -0.04 2.70 2.57 2rciA1 PRO 70 HA 0.00 0.18 0.25 -0.51 4.44 4.37 2rciA1 PRO 70 HB2 0.01 0.02 0.02 -0.04 2.28 2.28 2rciA1 PRO 70 HB3 0.00 0.08 0.10 -0.04 2.02 2.16 2rciA1 PRO 70 HG2 0.00 -0.04 0.05 -0.04 2.03 2.01 2rciA1 PRO 70 HG3 -0.00 0.05 0.07 -0.04 2.03 2.11 2rciA1 PRO 70 HD2 -0.00 -0.03 0.22 -0.04 3.68 3.83 2rciA1 PRO 70 HD3 -0.01 0.27 0.23 -0.04 3.65 4.11 2rciA1 LEU 71 H 0.02 -0.08 -0.34 -0.55 8.37 7.42 2rciA1 LEU 71 HA 0.02 0.30 0.84 -0.75 4.35 4.76 2rciA1 LEU 71 HB2 0.03 -0.10 0.06 -0.04 1.64 1.58 2rciA1 LEU 71 HB3 0.03 0.04 -0.06 -0.04 1.64 1.61 2rciA1 LEU 71 HG 0.01 -0.05 -0.11 -0.04 1.64 1.45 2rciA1 LEU 71 HD13 0.02 -0.00 -0.02 -0.04 0.93 0.88 2rciA1 LEU 71 HD23 0.01 0.05 -0.09 -0.04 0.89 0.83 2rciA1 THR 72 H 0.05 -0.04 0.03 -0.55 8.28 7.77 2rciA1 THR 72 HA 0.12 0.18 0.56 -0.75 4.39 4.51 2rciA1 THR 72 HB 0.32 0.06 0.05 -0.04 4.32 4.71 2rciA1 THR 72 HG23 0.09 -0.00 0.01 -0.04 1.22 1.28 2rciA1 LEU 73 H 0.04 0.12 -0.26 -0.55 8.37 7.73 2rciA1 LEU 73 HA 0.00 0.25 0.22 -0.75 4.35 4.07 2rciA1 LEU 73 HB2 0.11 0.17 0.11 -0.04 1.64 1.99 2rciA1 LEU 73 HB3 0.01 0.02 0.13 -0.04 1.64 1.76 2rciA1 LEU 73 HG 0.04 -0.02 -0.53 -0.04 1.64 1.09 2rciA1 LEU 73 HD13 0.01 0.01 -0.07 -0.04 0.93 0.84 2rciA1 LEU 73 HD23 0.00 0.04 -0.09 -0.04 0.89 0.81 2rciA1 ASN 74 H -0.02 -0.17 -0.40 -0.55 8.53 7.39 2rciA1 ASN 74 HA -0.62 0.17 0.58 -0.75 4.76 4.13 2rciA1 ASN 74 HB2 -0.43 -0.00 -0.01 -0.04 2.88 2.40 2rciA1 ASN 74 HB3 -0.22 -0.07 -0.09 -0.04 2.79 2.37 2rciA1 ASN 74 HD21 -0.22 -0.02 -0.01 -0.04 7.03 6.74 2rciA1 ASN 74 HD22 -0.17 -0.06 -0.02 -0.04 7.74 7.45 2rciA1 PHE 75 H -0.13 0.13 0.10 -0.55 8.34 7.89 2rciA1 PHE 75 HA -0.08 0.24 0.64 -0.75 4.62 4.66 2rciA1 PHE 75 HB2 -0.13 0.09 -0.01 -0.04 3.15 3.06 2rciA1 PHE 75 HB3 -0.11 -0.07 0.10 -0.04 3.06 2.93 2rciA1 PHE 75 HD2 0.10 -0.02 -0.20 -0.04 7.28 7.12 2rciA1 PHE 75 HE2 0.27 -0.01 -0.18 -0.04 7.38 7.41 2rciA1 PHE 75 HZ 0.07 0.01 -0.12 -0.04 7.32 7.24 2rciA1 ASN 76 H -0.41 0.95 0.24 -0.55 8.53 8.76 2rciA1 ASN 76 HA -0.11 0.08 0.88 -0.75 4.76 4.85 2rciA1 ASN 76 HB2 -0.11 0.06 -0.01 -0.04 2.88 2.77 2rciA1 ASN 76 HB3 -0.18 0.09 0.19 -0.04 2.79 2.84 2rciA1 ASN 76 HD21 -0.03 0.00 -0.00 -0.04 7.03 6.96 2rciA1 ASN 76 HD22 -0.05 0.05 -0.02 -0.04 7.74 7.68 2rciA1 PHE 77 H 0.09 0.25 0.10 -0.55 8.34 8.23 2rciA1 PHE 77 HA -0.10 0.12 0.35 -0.75 4.62 4.23 2rciA1 PHE 77 HB2 0.06 0.06 0.12 -0.04 3.15 3.35 2rciA1 PHE 77 HB3 -0.01 -0.05 0.12 -0.04 3.06 3.08 2rciA1 PHE 77 HD2 0.12 -0.03 -0.06 -0.04 7.28 7.27 2rciA1 PHE 77 HE2 0.04 0.12 -0.02 -0.04 7.38 7.48 2rciA1 PHE 77 HZ 0.03 -0.02 -0.06 -0.04 7.32 7.23 2rciA1 GLU 78 H 0.03 0.09 -0.08 -0.55 8.60 8.10 2rciA1 GLU 78 HA -0.16 0.11 0.37 -0.75 4.29 3.86 2rciA1 GLU 78 HB2 0.01 0.03 0.08 -0.04 2.09 2.17 2rciA1 GLU 78 HB3 -0.03 -0.04 0.06 -0.04 1.99 1.94 2rciA1 GLU 78 HG2 -0.06 0.03 -0.30 -0.04 2.34 1.97 2rciA1 GLU 78 HG3 -0.04 0.02 -0.00 -0.04 2.34 2.28 2rciA1 LYS 79 H -0.12 0.05 -0.28 -0.55 8.42 7.52 2rciA1 LYS 79 HA -0.09 0.05 0.45 -0.75 4.32 3.98 2rciA1 LYS 79 HB2 -0.09 -0.05 0.06 -0.04 1.87 1.75 2rciA1 LYS 79 HB3 -0.15 0.10 0.12 -0.04 1.79 1.81 2rciA1 LYS 79 HG2 -0.08 0.29 0.01 -0.04 1.46 1.64 2rciA1 LYS 79 HG3 -0.09 -0.05 -0.34 -0.04 1.46 0.94 2rciA1 LYS 79 HD2 -0.07 -0.09 0.02 -0.04 1.69 1.51 2rciA1 LYS 79 HD3 -0.06 -0.04 -0.01 -0.04 1.68 1.54 2rciA1 LYS 79 HE2 -0.05 0.18 0.00 -0.04 2.99 3.08 2rciA1 LYS 79 HE3 -0.07 -0.04 -0.11 -0.04 2.99 2.73 2rciA1 ALA 80 H -0.25 0.56 -0.11 -0.55 8.40 8.05 2rciA1 ALA 80 HA 0.09 0.04 0.46 -0.75 4.34 4.17 2rciA1 ALA 80 HB3 -0.06 0.02 0.05 -0.04 1.41 1.38 2rciA1 LEU 81 H -0.25 0.60 -0.16 -0.55 8.37 8.01 2rciA1 LEU 81 HA -0.09 0.03 0.51 -0.75 4.35 4.05 2rciA1 LEU 81 HB2 -0.29 0.09 0.15 -0.04 1.64 1.55 2rciA1 LEU 81 HB3 -0.17 -0.04 -0.00 -0.04 1.64 1.39 2rciA1 LEU 81 HG -0.74 0.05 0.02 -0.04 1.64 0.92 2rciA1 LEU 81 HD13 -0.55 -0.03 -0.04 -0.04 0.93 0.27 2rciA1 LEU 81 HD23 -0.14 -0.00 -0.00 -0.04 0.89 0.71 2rciA1 GLN 82 H -0.10 0.46 -0.13 -0.55 8.47 8.14 2rciA1 GLN 82 HA -0.06 0.01 0.46 -0.75 4.36 4.02 2rciA1 GLN 82 HB2 -0.08 0.13 0.17 -0.04 2.15 2.33 2rciA1 GLN 82 HB3 -0.06 -0.03 0.00 -0.04 2.02 1.89 2rciA1 GLN 82 HG2 -0.08 0.23 0.06 -0.04 2.40 2.58 2rciA1 GLN 82 HG3 -0.06 -0.07 -0.02 -0.04 2.39 2.20 2rciA1 GLN 82 HE21 -0.04 -0.02 -0.03 -0.04 6.97 6.84 2rciA1 GLN 82 HE22 -0.06 0.01 -0.03 -0.04 7.69 7.57 2rciA1 ILE 83 H -0.08 0.60 -0.18 -0.55 8.25 8.04 2rciA1 ILE 83 HA -0.14 0.00 0.32 -0.75 4.18 3.61 2rciA1 ILE 83 HB -0.19 0.09 0.14 -0.04 1.89 1.89 2rciA1 ILE 83 HG12 -0.18 -0.03 -0.03 -0.04 1.49 1.21 2rciA1 ILE 83 HG13 -0.12 0.05 -0.02 -0.04 1.21 1.08 2rciA1 ILE 83 HG23 -0.74 -0.01 -0.25 -0.04 0.93 -0.11 2rciA1 ILE 83 HD13 -0.14 0.02 -0.20 -0.04 0.88 0.52 2rciA1 ALA 84 H 0.04 0.61 -0.08 -0.55 8.40 8.41 2rciA1 ALA 84 HA 0.09 -0.01 0.37 -0.75 4.34 4.04 2rciA1 ALA 84 HB3 0.12 -0.00 0.05 -0.04 1.41 1.54 2rciA1 ASN 85 H -0.03 0.53 -0.27 -0.55 8.53 8.22 2rciA1 ASN 85 HA -0.01 -0.02 0.37 -0.75 4.76 4.34 2rciA1 ASN 85 HB2 -0.03 0.04 0.14 -0.04 2.88 2.98 2rciA1 ASN 85 HB3 -0.04 0.14 0.08 -0.04 2.79 2.93 2rciA1 ASN 85 HD21 -0.02 -0.07 -0.02 -0.04 7.03 6.88 2rciA1 ASN 85 HD22 -0.03 0.02 -0.05 -0.04 7.74 7.63 2rciA1 GLY 86 H -0.05 0.40 -0.38 -0.55 8.43 7.86 2rciA1 GLY 86 HA2 -0.03 0.01 0.53 -0.51 4.01 4.01 2rciA1 GLY 86 HA3 -0.05 -0.05 0.29 -0.51 4.01 3.69 2rciA1 LEU 87 H -0.02 0.41 -0.35 -0.55 8.37 7.86 2rciA1 LEU 87 HA -0.03 0.04 0.43 -0.75 4.35 4.04 2rciA1 LEU 87 HB2 0.01 0.11 0.08 -0.04 1.64 1.81 2rciA1 LEU 87 HB3 0.01 0.02 -0.05 -0.04 1.64 1.58 2rciA1 LEU 87 HG -0.09 0.21 -0.05 -0.04 1.64 1.67 2rciA1 LEU 87 HD13 0.08 -0.03 -0.07 -0.04 0.93 0.87 2rciA1 LEU 87 HD23 -0.07 -0.03 -0.06 -0.04 0.89 0.69 2rciA1 PRO 88 HA 0.01 0.07 0.56 -0.51 4.44 4.57 2rciA1 PRO 88 HB2 0.01 -0.02 -0.01 -0.04 2.28 2.22 2rciA1 PRO 88 HB3 0.00 0.02 0.12 -0.04 2.02 2.12 2rciA1 PRO 88 HG2 0.01 0.00 0.06 -0.04 2.03 2.06 2rciA1 PRO 88 HG3 -0.00 0.00 0.08 -0.04 2.03 2.07 2rciA1 PRO 88 HD2 -0.01 0.04 0.20 -0.04 3.68 3.88 2rciA1 PRO 88 HD3 -0.01 0.21 0.24 -0.04 3.65 4.05 2rciA1 ASN 89 H 0.02 0.11 0.20 -0.55 8.53 8.30 2rciA1 ASN 89 HA 0.04 -0.00 0.38 -0.75 4.76 4.43 2rciA1 ASN 89 HB2 0.03 0.17 -0.10 -0.04 2.88 2.95 2rciA1 ASN 89 HB3 0.04 -0.08 0.22 -0.04 2.79 2.93 2rciA1 ASN 89 HD21 0.01 -0.01 0.03 -0.04 7.03 7.02 2rciA1 ASN 89 HD22 0.02 0.02 0.08 -0.04 7.74 7.82 2rciA1 ALA 90 H 0.03 0.20 -0.07 -0.55 8.40 8.02 2rciA1 ALA 90 HA 0.07 0.29 1.17 -0.75 4.34 5.11 2rciA1 ALA 90 HB3 0.04 0.05 -0.15 -0.04 1.41 1.31 2rciA1 GLY 91 H -0.00 0.61 0.40 -0.55 8.43 8.90 2rciA1 GLY 91 HA2 -0.01 0.12 0.58 -0.51 4.01 4.19 2rciA1 GLY 91 HA3 -0.03 0.00 0.34 -0.51 4.01 3.81 2rciA1 VAL 92 H -0.02 0.16 0.18 -0.55 8.24 8.01 2rciA1 VAL 92 HA -0.01 0.25 1.00 -0.75 4.13 4.62 2rciA1 VAL 92 HB -0.01 -0.04 0.16 -0.04 2.12 2.20 2rciA1 VAL 92 HG13 0.01 0.00 -0.04 -0.04 0.97 0.90 2rciA1 VAL 92 HG23 0.01 0.00 -0.05 -0.04 0.95 0.87 2rciA1 THR 93 H -0.03 0.61 0.36 -0.55 8.28 8.67 2rciA1 THR 93 HA -0.04 0.12 0.84 -0.75 4.39 4.56 2rciA1 THR 93 HB -0.06 0.05 0.14 -0.04 4.32 4.41 2rciA1 THR 93 HG23 -0.11 -0.03 -0.12 -0.04 1.22 0.92 2rciA1 GLY 94 H 0.00 0.17 0.14 -0.55 8.43 8.20 2rciA1 GLY 94 HA2 0.02 -0.01 0.36 -0.51 4.01 3.87 2rciA1 GLY 94 HA3 0.01 0.39 0.49 -0.51 4.01 4.40 2rciA1 THR 95 H 0.06 0.29 0.22 -0.55 8.28 8.30 2rciA1 THR 95 HA 0.14 0.26 0.82 -0.75 4.39 4.86 2rciA1 THR 95 HB 0.50 0.03 0.16 -0.04 4.32 4.97 2rciA1 THR 95 HG23 0.11 -0.02 -0.12 -0.04 1.22 1.15 2rciA1 ILE 96 H 0.08 0.68 0.38 -0.55 8.25 8.84 2rciA1 ILE 96 HA -0.04 0.08 0.38 -0.75 4.18 3.84 2rciA1 ILE 96 HB -0.01 0.11 -0.01 -0.04 1.89 1.94 2rciA1 ILE 96 HG12 -0.07 0.03 -0.07 -0.04 1.49 1.35 2rciA1 ILE 96 HG13 -0.04 -0.06 0.08 -0.04 1.21 1.15 2rciA1 ILE 96 HG23 -0.05 -0.00 -0.20 -0.04 0.93 0.64 2rciA1 ILE 96 HD13 0.01 0.01 -0.05 -0.04 0.88 0.80 2rciA1 ASN 97 H -0.17 0.16 -0.01 -0.55 8.53 7.96 2rciA1 ASN 97 HA -0.39 0.22 0.84 -0.75 4.76 4.68 2rciA1 ASN 97 HB2 -1.95 0.06 -0.04 -0.04 2.88 0.92 2rciA1 ASN 97 HB3 -0.51 -0.02 0.12 -0.04 2.79 2.34 2rciA1 ASN 97 HD21 -0.02 -0.04 0.03 -0.04 7.03 6.96 2rciA1 ASN 97 HD22 -0.09 0.01 0.04 -0.04 7.74 7.66 2rciA1 GLN 98 H -0.10 0.62 0.32 -0.55 8.47 8.77 2rciA1 GLN 98 HA -0.04 0.05 0.56 -0.75 4.36 4.18 2rciA1 GLN 98 HB2 -0.01 -0.03 0.19 -0.04 2.15 2.26 2rciA1 GLN 98 HB3 -0.04 0.12 -0.13 -0.04 2.02 1.92 2rciA1 GLN 98 HG2 -0.03 -0.16 -0.11 -0.04 2.40 2.05 2rciA1 GLN 98 HG3 -0.00 0.14 -0.44 -0.04 2.39 2.05 2rciA1 GLN 98 HE21 0.01 -0.06 0.01 -0.04 6.97 6.89 2rciA1 GLN 98 HE22 0.01 0.39 0.04 -0.04 7.69 8.10 2rciA1 SER 99 H 0.02 0.12 0.20 -0.55 8.46 8.26 2rciA1 SER 99 HA 0.04 0.11 0.85 -0.75 4.49 4.74 2rciA1 SER 99 HB2 0.06 -0.01 0.13 -0.04 3.95 4.09 2rciA1 SER 99 HB3 0.07 0.06 0.03 -0.04 3.93 4.04 2rciA1 VAL 100 H 0.06 0.62 0.49 -0.55 8.24 8.87 2rciA1 VAL 100 HA 0.04 0.22 1.00 -0.75 4.13 4.64 2rciA1 VAL 100 HB 0.06 -0.03 0.04 -0.04 2.12 2.15 2rciA1 VAL 100 HG13 0.05 0.03 -0.16 -0.04 0.97 0.86 2rciA1 VAL 100 HG23 0.13 0.01 -0.10 -0.04 0.95 0.94 2rciA1 ILE 101 H 0.05 0.27 0.35 -0.55 8.25 8.38 2rciA1 ILE 101 HA 0.04 0.18 0.72 -0.75 4.18 4.37 2rciA1 ILE 101 HB 0.02 -0.10 0.04 -0.04 1.89 1.80 2rciA1 ILE 101 HG12 -0.00 -0.07 -0.43 -0.04 1.49 0.94 2rciA1 ILE 101 HG13 -0.13 -0.00 -0.10 -0.04 1.21 0.94 2rciA1 ILE 101 HG23 0.01 0.03 -0.09 -0.04 0.93 0.84 2rciA1 ILE 101 HD13 -0.06 0.05 0.01 -0.04 0.88 0.84 2rciA1 HIS 102 H 0.12 0.17 -0.04 -0.55 8.41 8.11 2rciA1 HIS 102 HA 0.05 0.33 0.72 -0.75 4.63 4.97 2rciA1 HIS 102 HB2 0.03 0.00 -0.11 -0.04 3.26 3.15 2rciA1 HIS 102 HB3 0.02 -0.01 0.19 -0.04 3.20 3.35 2rciA1 HIS 102 HD2 0.03 0.03 -0.26 -0.04 6.97 6.72 2rciA1 HIS 102 HE1 0.02 -0.01 -0.01 -0.04 7.75 7.71 2rciA1 GLN 103 H 0.14 0.57 0.28 -0.55 8.47 8.91 2rciA1 GLN 103 HA 0.10 0.07 0.55 -0.75 4.36 4.32 2rciA1 GLN 103 HB2 0.04 0.03 0.15 -0.04 2.15 2.33 2rciA1 GLN 103 HB3 0.05 0.13 -0.10 -0.04 2.02 2.06 2rciA1 GLN 103 HG2 0.05 -0.20 -0.16 -0.04 2.40 2.05 2rciA1 GLN 103 HG3 0.04 0.02 -0.51 -0.04 2.39 1.90 2rciA1 GLN 103 HE21 0.00 -0.08 0.03 -0.04 6.97 6.88 2rciA1 GLN 103 HE22 0.01 0.56 0.10 -0.04 7.69 8.32 2rciA1 THR 104 H 0.04 0.14 0.17 -0.55 8.28 8.09 2rciA1 THR 104 HA 0.05 0.20 0.68 -0.75 4.39 4.58 2rciA1 THR 104 HB 0.02 0.01 0.14 -0.04 4.32 4.44 2rciA1 THR 104 HG23 0.02 -0.01 -0.16 -0.04 1.22 1.03 2rciA1 ILE 105 H 0.08 0.54 0.35 -0.55 8.25 8.67 2rciA1 ILE 105 HA 0.01 0.08 0.65 -0.75 4.18 4.17 2rciA1 ILE 105 HB 0.01 0.05 -0.34 -0.04 1.89 1.57 2rciA1 ILE 105 HG12 -0.09 0.15 -0.04 -0.04 1.49 1.47 2rciA1 ILE 105 HG13 -0.04 -0.04 0.10 -0.04 1.21 1.19 2rciA1 ILE 105 HG23 -0.02 0.01 -0.13 -0.04 0.93 0.76 2rciA1 ILE 105 HD13 -0.07 0.00 -0.11 -0.04 0.88 0.66 2rciA1 GLU 106 H -0.02 0.13 0.15 -0.55 8.60 8.31 2rciA1 GLU 106 HA 0.00 0.24 0.83 -0.75 4.29 4.61 2rciA1 GLU 106 HB2 -0.01 0.04 0.08 -0.04 2.09 2.16 2rciA1 GLU 106 HB3 -0.03 -0.15 0.11 -0.04 1.99 1.88 2rciA1 GLU 106 HG2 -0.02 -0.08 0.01 -0.04 2.34 2.21 2rciA1 GLU 106 HG3 -0.00 0.19 -0.26 -0.04 2.34 2.22 2rciA1 VAL 107 H -0.02 0.81 0.29 -0.55 8.24 8.76 2rciA1 VAL 107 HA -0.32 0.03 0.26 -0.75 4.13 3.34 2rciA1 VAL 107 HB -0.03 0.07 0.19 -0.04 2.12 2.31 2rciA1 VAL 107 HG13 -0.11 -0.01 -0.23 -0.04 0.97 0.57 2rciA1 VAL 107 HG23 0.01 0.03 -0.08 -0.04 0.95 0.86 2rciA1 SER 108 H -0.05 0.67 0.11 -0.55 8.46 8.64 2rciA1 SER 108 HA -0.06 0.02 0.47 -0.75 4.49 4.18 2rciA1 SER 108 HB2 -0.03 -0.02 -0.00 -0.04 3.95 3.86 2rciA1 SER 108 HB3 -0.02 0.05 0.08 -0.04 3.93 3.99 2rciA1 VAL 109 H -0.07 0.16 -0.31 -0.55 8.24 7.47 2rciA1 VAL 109 HA -0.06 0.04 0.44 -0.75 4.13 3.79 2rciA1 VAL 109 HB -0.06 0.08 0.15 -0.04 2.12 2.24 2rciA1 VAL 109 HG13 -0.04 0.01 -0.03 -0.04 0.97 0.86 2rciA1 VAL 109 HG23 -0.03 -0.01 0.03 -0.04 0.95 0.90 2rciA1 MET 110 H -0.17 0.53 -0.12 -0.55 8.47 8.16 2rciA1 MET 110 HA -0.17 0.02 0.43 -0.75 4.52 4.04 2rciA1 MET 110 HB2 -0.36 -0.02 -0.01 -0.04 2.15 1.71 2rciA1 MET 110 HB3 -0.55 0.17 0.09 -0.04 2.03 1.70 2rciA1 MET 110 HG2 -0.70 0.02 -0.30 -0.04 2.63 1.62 2rciA1 MET 110 HG3 -0.33 -0.05 -0.04 -0.04 2.56 2.11 2rciA1 MET 110 HE3 -1.96 0.02 -0.12 -0.04 2.10 -0.00 2rciA1 ILE 111 H -0.19 0.57 -0.14 -0.55 8.25 7.94 2rciA1 ILE 111 HA -0.04 0.03 0.34 -0.75 4.18 3.76 2rciA1 ILE 111 HB -0.06 0.10 0.14 -0.04 1.89 2.03 2rciA1 ILE 111 HG12 0.10 0.03 -0.21 -0.04 1.49 1.36 2rciA1 ILE 111 HG13 -0.17 0.08 -0.04 -0.04 1.21 1.04 2rciA1 ILE 111 HG23 0.01 -0.02 -0.17 -0.04 0.93 0.71 2rciA1 ILE 111 HD13 0.01 -0.02 -0.12 -0.04 0.88 0.71 2rciA1 SER 112 H -0.06 0.53 -0.14 -0.55 8.46 8.24 2rciA1 SER 112 HA -0.04 -0.00 0.46 -0.75 4.49 4.15 2rciA1 SER 112 HB2 -0.05 0.11 0.14 -0.04 3.95 4.11 2rciA1 SER 112 HB3 -0.05 -0.04 0.00 -0.04 3.93 3.80 2rciA1 GLN 113 H -0.06 0.59 -0.11 -0.55 8.47 8.35 2rciA1 GLN 113 HA -0.03 0.00 0.52 -0.75 4.36 4.10 2rciA1 GLN 113 HB2 -0.06 0.12 0.19 -0.04 2.15 2.36 2rciA1 GLN 113 HB3 -0.02 -0.01 0.01 -0.04 2.02 1.96 2rciA1 GLN 113 HG2 -0.03 -0.05 0.05 -0.04 2.40 2.33 2rciA1 GLN 113 HG3 -0.05 0.10 0.07 -0.04 2.39 2.47 2rciA1 GLN 113 HE21 -0.02 -0.02 -0.02 -0.04 6.97 6.86 2rciA1 GLN 113 HE22 -0.03 -0.03 -0.02 -0.04 7.69 7.56 2rciA1 ILE 114 H -0.02 0.57 -0.17 -0.55 8.25 8.08 2rciA1 ILE 114 HA 0.08 0.00 0.34 -0.75 4.18 3.85 2rciA1 ILE 114 HB 0.06 0.09 0.09 -0.04 1.89 2.09 2rciA1 ILE 114 HG12 0.13 -0.04 -0.07 -0.04 1.49 1.47 2rciA1 ILE 114 HG13 0.00 0.04 -0.04 -0.04 1.21 1.17 2rciA1 ILE 114 HG23 0.22 -0.01 -0.14 -0.04 0.93 0.96 2rciA1 ILE 114 HD13 -0.03 -0.01 -0.14 -0.04 0.88 0.66 2rciA1 LYS 115 H 0.03 0.60 -0.14 -0.55 8.42 8.35 2rciA1 LYS 115 HA 0.15 -0.01 0.40 -0.75 4.32 4.10 2rciA1 LYS 115 HB2 0.04 0.03 0.10 -0.04 1.87 2.00 2rciA1 LYS 115 HB3 -0.04 0.18 0.14 -0.04 1.79 2.02 2rciA1 LYS 115 HG2 -0.23 -0.03 -0.17 -0.04 1.46 0.99 2rciA1 LYS 115 HG3 0.17 -0.05 -0.00 -0.04 1.46 1.54 2rciA1 LYS 115 HD2 -0.04 -0.02 -0.02 -0.04 1.69 1.57 2rciA1 LYS 115 HD3 -0.18 0.03 -0.05 -0.04 1.68 1.44 2rciA1 LYS 115 HE2 -0.70 -0.00 -0.05 -0.04 2.99 2.20 2rciA1 LYS 115 HE3 0.04 -0.00 -0.03 -0.04 2.99 2.96 2rciA1 GLU 116 H -0.02 0.48 -0.27 -0.55 8.60 8.24 2rciA1 GLU 116 HA -0.10 -0.01 0.42 -0.75 4.29 3.84 2rciA1 GLU 116 HB2 -0.03 0.17 0.16 -0.04 2.09 2.35 2rciA1 GLU 116 HB3 -0.05 -0.05 0.03 -0.04 1.99 1.89 2rciA1 GLU 116 HG2 -0.08 0.19 0.06 -0.04 2.34 2.47 2rciA1 GLU 116 HG3 -0.07 -0.04 0.01 -0.04 2.34 2.20 2rciA1 ILE 117 H 0.04 0.43 -0.18 -0.55 8.25 7.98 2rciA1 ILE 117 HA 0.03 0.02 0.42 -0.75 4.18 3.90 2rciA1 ILE 117 HB 0.08 0.09 0.14 -0.04 1.89 2.16 2rciA1 ILE 117 HG12 0.03 -0.03 0.01 -0.04 1.49 1.45 2rciA1 ILE 117 HG13 0.03 0.14 0.04 -0.04 1.21 1.37 2rciA1 ILE 117 HG23 0.05 -0.02 -0.14 -0.04 0.93 0.79 2rciA1 ILE 117 HD13 0.05 -0.02 -0.07 -0.04 0.88 0.80 2rciA1 ILE 118 H 0.12 0.66 -0.12 -0.55 8.25 8.36 2rciA1 ILE 118 HA 0.09 -0.01 0.33 -0.75 4.18 3.84 2rciA1 ILE 118 HB 0.24 0.08 0.09 -0.04 1.89 2.27 2rciA1 ILE 118 HG12 0.10 -0.03 -0.09 -0.04 1.49 1.44 2rciA1 ILE 118 HG13 0.16 0.10 -0.02 -0.04 1.21 1.41 2rciA1 ILE 118 HG23 0.00 -0.02 -0.18 -0.04 0.93 0.69 2rciA1 ILE 118 HD13 0.19 -0.02 -0.14 -0.04 0.88 0.86 2rciA1 ARG 119 H 0.19 0.62 -0.14 -0.55 8.46 8.58 2rciA1 ARG 119 HA 0.50 -0.04 0.44 -0.75 4.34 4.49 2rciA1 ARG 119 HB2 -0.24 0.02 0.12 -0.04 1.90 1.76 2rciA1 ARG 119 HB3 -0.04 0.17 0.13 -0.04 1.80 2.02 2rciA1 ARG 119 HG2 0.01 0.01 -0.11 -0.04 1.67 1.54 2rciA1 ARG 119 HG3 0.01 -0.06 0.05 -0.04 1.67 1.63 2rciA1 ARG 119 HD2 -0.13 0.01 -0.03 -0.04 3.22 3.03 2rciA1 ARG 119 HD3 -0.19 -0.05 -0.03 -0.04 3.22 2.91 2rciA1 SER 120 H 0.06 0.45 -0.27 -0.55 8.46 8.15 2rciA1 SER 120 HA 0.03 -0.01 0.41 -0.75 4.49 4.16 2rciA1 SER 120 HB2 0.01 -0.04 0.11 -0.04 3.95 4.00 2rciA1 SER 120 HB3 0.03 0.14 0.18 -0.04 3.93 4.24 2rciA1 VAL 121 H 0.06 0.51 -0.08 -0.55 8.24 8.18 2rciA1 VAL 121 HA 0.03 0.01 0.15 -0.75 4.13 3.57 2rciA1 VAL 121 HB 0.04 0.03 -0.08 -0.04 2.12 2.07 2rciA1 VAL 121 HG13 0.02 -0.04 -0.44 -0.04 0.97 0.47 2rciA1 VAL 121 HG23 0.03 0.06 -0.17 -0.04 0.95 0.82 2rciA1 LEU 122 H 0.07 0.48 -0.37 -0.55 8.37 7.99 2rciA1 LEU 122 HA -0.02 -0.04 0.27 -0.75 4.35 3.81 2rciA1 LEU 122 HB2 0.12 0.25 0.13 -0.04 1.64 2.09 2rciA1 LEU 122 HB3 0.01 -0.08 -0.04 -0.04 1.64 1.49 2rciA1 LEU 122 HG -0.03 0.02 -0.09 -0.04 1.64 1.51 2rciA1 LEU 122 HD13 0.01 -0.03 -0.11 -0.04 0.93 0.76 2rciA1 LEU 122 HD23 -0.14 -0.03 -0.11 -0.04 0.89 0.57 2rciA1 GLY 123 H 0.02 0.34 -0.31 -0.55 8.43 7.94 2rciA1 GLY 123 HA2 -0.00 -0.01 0.30 -0.51 4.01 3.78 2rciA1 GLY 123 HA3 -0.02 0.27 0.39 -0.51 4.01 4.13 2rciA1 LEU 124 H -0.00 0.24 -0.45 -0.55 8.37 7.61 2rciA1 LEU 124 HA -0.04 0.10 0.56 -0.75 4.35 4.21 2rciA1 LEU 124 HB2 -0.09 -0.09 -0.20 -0.04 1.64 1.23 2rciA1 LEU 124 HB3 -0.08 0.01 -0.12 -0.04 1.64 1.41 2rciA1 LEU 124 HG -0.09 0.22 -0.41 -0.04 1.64 1.32 2rciA1 LEU 124 HD13 -0.12 -0.03 -0.14 -0.04 0.93 0.60 2rciA1 LEU 124 HD23 -0.12 0.01 0.00 -0.04 0.89 0.75 2rciA1 VAL 125 H -0.00 0.20 0.04 -0.55 8.24 7.93 2rciA1 VAL 125 HA 0.10 0.17 0.79 -0.75 4.13 4.44 2rciA1 VAL 125 HB 0.02 -0.01 0.14 -0.04 2.12 2.23 2rciA1 VAL 125 HG13 0.05 -0.02 -0.20 -0.04 0.97 0.75 2rciA1 VAL 125 HG23 0.02 0.02 -0.10 -0.04 0.95 0.86 2rciA1 ILE 126 H 0.23 0.31 0.02 -0.55 8.25 8.26 2rciA1 ILE 126 HA -0.03 0.09 0.87 -0.75 4.18 4.35 2rciA1 ILE 126 HB -0.18 0.06 0.05 -0.04 1.89 1.79 2rciA1 ILE 126 HG12 -0.28 0.14 -0.21 -0.04 1.49 1.10 2rciA1 ILE 126 HG13 -1.05 0.00 -0.15 -0.04 1.21 -0.03 2rciA1 ILE 126 HG23 -0.48 -0.07 -0.09 -0.04 0.93 0.25 2rciA1 ILE 126 HD13 -0.24 0.01 -0.42 -0.04 0.88 0.20 2rciA1 ASN 127 H 0.06 0.14 0.07 -0.55 8.53 8.26 2rciA1 ASN 127 HA 0.15 0.19 0.39 -0.75 4.76 4.73 2rciA1 ASN 127 HB2 0.06 -0.06 0.08 -0.04 2.88 2.92 2rciA1 ASN 127 HB3 0.07 0.01 0.03 -0.04 2.79 2.86 2rciA1 ASN 127 HD21 0.03 0.05 -0.08 -0.04 7.03 6.99 2rciA1 ASN 127 HD22 0.05 0.01 -0.04 -0.04 7.74 7.72 2rciA1 SER 128 H 0.11 0.00 -0.17 -0.55 8.46 7.85 2rciA1 SER 128 HA 0.13 0.06 0.31 -0.75 4.49 4.23 2rciA1 SER 128 HB2 0.13 0.07 0.11 -0.04 3.95 4.21 2rciA1 SER 128 HB3 0.06 0.05 0.11 -0.04 3.93 4.10 2rciA1 ALA 129 H 0.13 0.20 0.24 -0.55 8.40 8.42 2rciA1 ALA 129 HA 0.19 0.16 0.56 -0.75 4.34 4.49 2rciA1 ALA 129 HB3 0.08 0.03 0.11 -0.04 1.41 1.59 2rciA1 ASN 130 H 0.13 0.07 -0.12 -0.55 8.53 8.06 2rciA1 ASN 130 HA 0.08 0.14 0.42 -0.75 4.76 4.64 2rciA1 ASN 130 HB2 0.25 -0.06 0.05 -0.04 2.88 3.08 2rciA1 ASN 130 HB3 0.26 0.08 -0.04 -0.04 2.79 3.04 2rciA1 ASN 130 HD21 0.09 0.07 0.01 -0.04 7.03 7.16 2rciA1 ASN 130 HD22 0.13 -0.07 0.04 -0.04 7.74 7.81 2rciA1 PHE 131 H -0.02 0.01 -0.25 -0.55 8.34 7.52 2rciA1 PHE 131 HA -1.10 0.09 0.47 -0.75 4.62 3.33 2rciA1 PHE 131 HB2 -1.11 -0.04 0.05 -0.04 3.15 2.02 2rciA1 PHE 131 HB3 -0.52 0.10 0.06 -0.04 3.06 2.65 2rciA1 PHE 131 HD2 -1.27 0.04 -0.08 -0.04 7.28 5.92 2rciA1 PHE 131 HE2 -1.20 0.06 -0.12 -0.04 7.38 6.08 2rciA1 PHE 131 HZ -0.88 0.08 -0.14 -0.04 7.32 6.34 2rciA1 TRP 132 H 0.03 0.47 -0.23 -0.55 7.97 7.69 2rciA1 TRP 132 HA -0.53 0.04 0.37 -0.75 4.62 3.73 2rciA1 TRP 132 HB2 -0.06 0.06 0.10 -0.04 3.23 3.30 2rciA1 TRP 132 HB3 -0.11 -0.02 0.02 -0.04 3.23 3.07 2rciA1 TRP 132 HD1 0.08 0.11 -0.19 -0.04 7.22 7.18 2rciA1 TRP 132 HE1 0.09 0.28 0.09 -0.04 10.20 10.61 2rciA1 TRP 132 HE3 -0.20 -0.09 0.03 -0.04 7.59 7.29 2rciA1 TRP 132 HZ2 0.06 0.04 0.01 -0.04 7.44 7.51 2rciA1 TRP 132 HZ3 -0.12 0.01 -0.03 -0.04 7.13 6.95 2rciA1 TRP 132 HH2 -0.01 0.04 -0.21 -0.04 7.19 6.96 2rciA1 ASN 133 H 0.01 0.47 -0.26 -0.55 8.53 8.22 2rciA1 ASN 133 HA 0.02 0.00 0.53 -0.75 4.76 4.56 2rciA1 ASN 133 HB2 0.04 0.11 0.17 -0.04 2.88 3.17 2rciA1 ASN 133 HB3 0.02 0.07 0.05 -0.04 2.79 2.89 2rciA1 ASN 133 HD21 0.03 -0.00 -0.01 -0.04 7.03 7.01 2rciA1 ASN 133 HD22 0.04 0.01 0.02 -0.04 7.74 7.77 2rciA1 SER 134 H -0.16 0.56 -0.11 -0.55 8.46 8.21 2rciA1 SER 134 HA -0.01 0.00 0.45 -0.75 4.49 4.18 2rciA1 SER 134 HB2 -0.35 0.19 0.20 -0.04 3.95 3.95 2rciA1 SER 134 HB3 0.01 -0.02 -0.04 -0.04 3.93 3.84 2rciA1 VAL 135 H -0.55 0.48 -0.19 -0.55 8.24 7.43 2rciA1 VAL 135 HA -0.14 0.05 0.30 -0.75 4.13 3.59 2rciA1 VAL 135 HB -0.32 0.09 0.12 -0.04 2.12 1.97 2rciA1 VAL 135 HG13 -0.11 -0.01 -0.15 -0.04 0.97 0.66 2rciA1 VAL 135 HG23 -1.89 0.05 -0.07 -0.04 0.95 -1.00 2rciA1 VAL 136 H -0.02 0.63 -0.09 -0.55 8.24 8.22 2rciA1 VAL 136 HA 0.06 0.02 0.30 -0.75 4.13 3.76 2rciA1 VAL 136 HB 0.04 0.07 0.14 -0.04 2.12 2.33 2rciA1 VAL 136 HG13 0.02 -0.02 -0.11 -0.04 0.97 0.83 2rciA1 VAL 136 HG23 0.09 0.02 0.01 -0.04 0.95 1.04 2rciA1 SER 137 H 0.01 0.67 -0.15 -0.55 8.46 8.44 2rciA1 SER 137 HA 0.02 0.00 0.46 -0.75 4.49 4.22 2rciA1 SER 137 HB2 0.02 0.00 0.08 -0.04 3.95 4.01 2rciA1 SER 137 HB3 0.02 0.00 0.10 -0.04 3.93 4.01 2rciA1 ALA 138 H 0.05 0.55 -0.24 -0.55 8.40 8.21 2rciA1 ALA 138 HA -0.01 0.04 0.42 -0.75 4.34 4.04 2rciA1 ALA 138 HB3 0.08 0.03 0.03 -0.04 1.41 1.51 2rciA1 ILE 139 H 0.08 0.59 -0.08 -0.55 8.25 8.29 2rciA1 ILE 139 HA -0.04 0.06 0.39 -0.75 4.18 3.83 2rciA1 ILE 139 HB 0.07 0.04 0.08 -0.04 1.89 2.03 2rciA1 ILE 139 HG12 0.18 -0.02 -0.10 -0.04 1.49 1.52 2rciA1 ILE 139 HG13 0.15 0.16 -0.03 -0.04 1.21 1.46 2rciA1 ILE 139 HG23 0.10 -0.01 -0.11 -0.04 0.93 0.87 2rciA1 ILE 139 HD13 0.12 -0.03 -0.19 -0.04 0.88 0.75 2rciA1 THR 140 H 0.02 0.62 -0.17 -0.55 8.28 8.20 2rciA1 THR 140 HA 0.07 -0.04 0.37 -0.75 4.39 4.04 2rciA1 THR 140 HB 0.02 0.10 0.14 -0.04 4.32 4.55 2rciA1 THR 140 HG23 0.03 -0.03 -0.11 -0.04 1.22 1.07 2rciA1 ASN 141 H -0.02 0.58 -0.20 -0.55 8.53 8.34 2rciA1 ASN 141 HA -0.00 0.19 0.46 -0.75 4.76 4.65 2rciA1 ASN 141 HB2 0.01 0.07 0.08 -0.04 2.88 3.00 2rciA1 ASN 141 HB3 0.10 0.00 0.08 -0.04 2.79 2.94 2rciA1 ASN 141 HD21 0.04 -0.11 -0.05 -0.04 7.03 6.86 2rciA1 ASN 141 HD22 0.02 -0.01 -0.09 -0.04 7.74 7.62 2rciA1 THR 142 H -0.33 0.31 -0.72 -0.55 8.28 7.00 2rciA1 THR 142 HA -1.87 0.07 0.42 -0.75 4.39 2.26 2rciA1 THR 142 HB -1.02 0.21 0.09 -0.04 4.32 3.56 2rciA1 THR 142 HG23 -1.39 -0.04 -0.12 -0.04 1.22 -0.37 2rciA1 PHE 143 H -0.15 0.26 -0.23 -0.55 8.34 7.66 2rciA1 PHE 143 HA 0.08 0.15 0.67 -0.75 4.62 4.77 2rciA1 PHE 143 HB2 -0.12 0.02 -0.06 -0.04 3.15 2.95 2rciA1 PHE 143 HB3 -0.06 -0.09 -0.08 -0.04 3.06 2.78 2rciA1 PHE 143 HD2 -0.13 0.06 -0.11 -0.04 7.28 7.06 2rciA1 PHE 143 HE2 -0.35 -0.04 -0.14 -0.04 7.38 6.81 2rciA1 PHE 143 HZ -0.55 -0.04 -0.14 -0.04 7.32 6.54 2rciA1 THR 144 H 0.04 0.40 0.07 -0.55 8.28 8.25 2rciA1 THR 144 HA 0.09 0.24 0.77 -0.75 4.39 4.73 2rciA1 THR 144 HB 0.06 -0.05 0.13 -0.04 4.32 4.42 2rciA1 THR 144 HG23 0.09 -0.05 -0.43 -0.04 1.22 0.80 2rciA1 ASN 145 H 0.03 0.18 0.11 -0.55 8.53 8.30 2rciA1 ASN 145 HA -0.01 -0.00 0.35 -0.75 4.76 4.34 2rciA1 ASN 145 HB2 0.05 0.24 0.08 -0.04 2.88 3.21 2rciA1 ASN 145 HB3 0.05 -0.03 0.22 -0.04 2.79 2.98 2rciA1 ASN 145 HD21 0.04 -0.06 -0.09 -0.04 7.03 6.88 2rciA1 ASN 145 HD22 0.04 0.08 -0.19 -0.04 7.74 7.63 2rciA1 LEU 146 H -0.01 0.13 -0.29 -0.55 8.37 7.66 2rciA1 LEU 146 HA 0.09 0.20 0.28 -0.75 4.35 4.17 2rciA1 LEU 146 HB2 0.05 -0.01 -0.10 -0.04 1.64 1.54 2rciA1 LEU 146 HB3 0.20 -0.02 -0.15 -0.04 1.64 1.63 2rciA1 LEU 146 HG 0.07 -0.06 -0.57 -0.04 1.64 1.04 2rciA1 LEU 146 HD13 0.09 0.01 -0.21 -0.04 0.93 0.78 2rciA1 LEU 146 HD23 -0.00 0.06 -0.32 -0.04 0.89 0.58 2rciA1 GLU 147 H -0.19 0.23 -0.05 -0.55 8.60 8.04 2rciA1 GLU 147 HA -0.13 0.02 0.37 -0.75 4.29 3.80 2rciA1 GLU 147 HB2 -0.77 0.15 0.13 -0.04 2.09 1.55 2rciA1 GLU 147 HB3 -0.37 -0.01 0.12 -0.04 1.99 1.68 2rciA1 GLU 147 HG2 -0.12 -0.03 0.01 -0.04 2.34 2.16 2rciA1 GLU 147 HG3 -0.28 -0.02 -0.01 -0.04 2.34 1.98 2rciA1 PRO 148 HA 0.01 0.04 0.45 -0.51 4.44 4.43 2rciA1 PRO 148 HB2 0.06 0.04 -0.03 -0.04 2.28 2.31 2rciA1 PRO 148 HB3 0.03 -0.03 0.09 -0.04 2.02 2.06 2rciA1 PRO 148 HG2 0.05 0.30 0.02 -0.04 2.03 2.36 2rciA1 PRO 148 HG3 0.03 -0.04 0.04 -0.04 2.03 2.01 2rciA1 PRO 148 HD2 -0.05 -0.02 -0.37 -0.04 3.68 3.20 2rciA1 PRO 148 HD3 -0.06 0.05 0.04 -0.04 3.65 3.64 2rciA1 GLN 149 H 0.05 0.35 -0.59 -0.55 8.47 7.74 2rciA1 GLN 149 HA 0.00 0.05 0.55 -0.75 4.36 4.21 2rciA1 GLN 149 HB2 0.14 0.14 0.05 -0.04 2.15 2.44 2rciA1 GLN 149 HB3 0.13 -0.07 0.11 -0.04 2.02 2.15 2rciA1 GLN 149 HG2 0.39 -0.11 -0.04 -0.04 2.40 2.60 2rciA1 GLN 149 HG3 0.18 0.07 0.00 -0.04 2.39 2.60 2rciA1 GLN 149 HE21 0.18 0.54 0.09 -0.04 6.97 7.74 2rciA1 GLN 149 HE22 0.14 0.31 -0.08 -0.04 7.69 8.03 2rciA1 VAL 150 H 0.03 0.34 -0.35 -0.55 8.24 7.71 2rciA1 VAL 150 HA 0.37 0.04 0.08 -0.75 4.13 3.87 2rciA1 VAL 150 HB 0.04 0.13 0.16 -0.04 2.12 2.41 2rciA1 VAL 150 HG13 -0.00 -0.01 0.00 -0.04 0.97 0.91 2rciA1 VAL 150 HG23 -0.03 -0.03 -0.02 -0.04 0.95 0.83 2rciA1 ASP 151 H -0.04 0.06 -0.27 -0.55 8.40 7.60 2rciA1 ASP 151 HA 0.01 0.23 0.82 -0.75 4.63 4.94 2rciA1 ASP 151 HB2 -0.05 -0.02 0.03 -0.04 2.71 2.62 2rciA1 ASP 151 HB3 -0.05 -0.01 0.16 -0.04 2.70 2.76 2rciA1 GLU 152 H -0.33 0.59 -0.16 -0.55 8.60 8.14 2rciA1 GLU 152 HA -0.52 0.02 0.50 -0.75 4.29 3.54 2rciA1 GLU 152 HB2 -1.47 0.12 0.11 -0.04 2.09 0.82 2rciA1 GLU 152 HB3 -2.61 -0.12 0.11 -0.04 1.99 -0.68 2rciA1 GLU 152 HG2 -0.35 -0.07 -0.00 -0.04 2.34 1.87 2rciA1 GLU 152 HG3 -0.38 -0.01 0.08 -0.04 2.34 1.99 2rciA1 ASN 153 H -0.48 0.08 0.19 -0.55 8.53 7.77 2rciA1 ASN 153 HA -0.19 0.15 0.37 -0.75 4.76 4.33 2rciA1 ASN 153 HB2 -0.02 -0.01 0.18 -0.04 2.88 2.99 2rciA1 ASN 153 HB3 -0.03 0.09 0.09 -0.04 2.79 2.90 2rciA1 ASN 153 HD21 -0.01 -0.08 0.05 -0.04 7.03 6.95 2rciA1 ASN 153 HD22 0.02 0.10 0.08 -0.04 7.74 7.90 2rciA1 TRP 154 H -0.61 -0.06 -0.28 -0.55 7.97 6.48 2rciA1 TRP 154 HA -0.22 0.33 0.28 -0.75 4.62 4.26 2rciA1 TRP 154 HB2 -0.39 0.05 0.15 -0.04 3.23 2.99 2rciA1 TRP 154 HB3 -0.17 -0.05 -0.51 -0.04 3.23 2.45 2rciA1 TRP 154 HD1 -1.14 0.00 -0.25 -0.04 7.22 5.80 2rciA1 TRP 154 HE1 -0.01 0.05 -0.05 -0.04 10.20 10.15 2rciA1 TRP 154 HE3 -0.06 0.12 -0.10 -0.04 7.59 7.51 2rciA1 TRP 154 HZ2 0.01 0.01 -0.00 -0.04 7.44 7.42 2rciA1 TRP 154 HZ3 -0.01 0.00 0.05 -0.04 7.13 7.13 2rciA1 TRP 154 HH2 0.00 -0.02 0.02 -0.04 7.19 7.16 2rciA1 ILE 155 H -0.54 0.35 -0.39 -0.55 8.25 7.12 2rciA1 ILE 155 HA -0.21 0.29 1.06 -0.75 4.18 4.56 2rciA1 ILE 155 HB -0.29 -0.08 -0.03 -0.04 1.89 1.45 2rciA1 ILE 155 HG12 -1.44 -0.07 -0.20 -0.04 1.49 -0.27 2rciA1 ILE 155 HG13 -0.33 0.13 0.09 -0.04 1.21 1.06 2rciA1 ILE 155 HG23 -0.46 0.00 -0.05 -0.04 0.93 0.38 2rciA1 ILE 155 HD13 -0.70 -0.02 -0.11 -0.04 0.88 0.02 2rciA1 VAL 156 H -0.19 0.48 0.25 -0.55 8.24 8.23 2rciA1 VAL 156 HA -0.17 0.21 0.94 -0.75 4.13 4.36 2rciA1 VAL 156 HB 0.06 -0.23 0.18 -0.04 2.12 2.09 2rciA1 VAL 156 HG13 0.01 0.06 -0.07 -0.04 0.97 0.94 2rciA1 VAL 156 HG23 0.05 0.05 -0.19 -0.04 0.95 0.82 2rciA1 TRP 157 H -0.06 0.20 0.14 -0.55 7.97 7.70 2rciA1 TRP 157 HA 0.00 0.08 0.74 -0.75 4.62 4.69 2rciA1 TRP 157 HB2 -0.05 -0.01 0.14 -0.04 3.23 3.27 2rciA1 TRP 157 HB3 -0.04 -0.01 0.04 -0.04 3.23 3.18 2rciA1 TRP 157 HD1 -0.08 0.02 0.07 -0.04 7.22 7.20 2rciA1 TRP 157 HE1 -0.12 0.39 0.13 -0.04 10.20 10.56 2rciA1 TRP 157 HE3 -0.02 0.07 -0.00 -0.04 7.59 7.60 2rciA1 TRP 157 HZ2 -0.17 0.03 -0.11 -0.04 7.44 7.14 2rciA1 TRP 157 HZ3 -0.29 -0.06 -0.13 -0.04 7.13 6.61 2rciA1 TRP 157 HH2 -0.35 -0.02 -0.16 -0.04 7.19 6.61 2rciA1 ARG 158 H 0.19 0.59 0.28 -0.55 8.46 8.97 2rciA1 ARG 158 HA -0.01 0.17 0.81 -0.75 4.34 4.55 2rciA1 ARG 158 HB2 -0.08 -0.09 0.10 -0.04 1.90 1.79 2rciA1 ARG 158 HB3 -0.10 -0.07 0.11 -0.04 1.80 1.70 2rciA1 ARG 158 HG2 -0.38 0.15 -0.29 -0.04 1.67 1.11 2rciA1 ARG 158 HG3 -0.59 0.01 -0.18 -0.04 1.67 0.87 2rciA1 ARG 158 HD2 -0.26 -0.02 -0.03 -0.04 3.22 2.87 2rciA1 ARG 158 HD3 -1.57 0.04 -0.07 -0.04 3.22 1.57 2rciA1 ASN 159 H 0.02 0.07 0.19 -0.55 8.53 8.27 2rciA1 ASN 159 HA 0.03 0.09 0.56 -0.75 4.76 4.68 2rciA1 ASN 159 HB2 0.02 0.03 0.12 -0.04 2.88 3.01 2rciA1 ASN 159 HB3 0.04 -0.05 0.08 -0.04 2.79 2.83 2rciA1 ASN 159 HD21 0.02 -0.05 -0.03 -0.04 7.03 6.93 2rciA1 ASN 159 HD22 0.03 0.01 -0.12 -0.04 7.74 7.62 2rciA1 LEU 160 H 0.02 0.12 0.15 -0.55 8.37 8.11 2rciA1 LEU 160 HA 0.01 0.19 1.00 -0.75 4.35 4.79 2rciA1 LEU 160 HB2 -0.03 -0.01 0.20 -0.04 1.64 1.76 2rciA1 LEU 160 HB3 -0.09 -0.07 0.23 -0.04 1.64 1.67 2rciA1 LEU 160 HG 0.06 0.17 -0.46 -0.04 1.64 1.37 2rciA1 LEU 160 HD13 -0.09 -0.01 -0.01 -0.04 0.93 0.78 2rciA1 LEU 160 HD23 -0.06 0.01 0.06 -0.04 0.89 0.87 2rciA1 SER 161 H 0.01 0.34 0.10 -0.55 8.46 8.37 2rciA1 SER 161 HA -0.01 0.16 0.50 -0.75 4.49 4.39 2rciA1 SER 161 HB2 0.00 -0.01 0.19 -0.04 3.95 4.10 2rciA1 SER 161 HB3 0.01 0.04 0.12 -0.04 3.93 4.05 2rciA1 ALA 162 H -0.01 0.16 0.19 -0.55 8.40 8.19 2rciA1 ALA 162 HA -0.01 0.11 0.54 -0.75 4.34 4.22 2rciA1 ALA 162 HB3 -0.01 0.02 0.12 -0.04 1.41 1.50 2rciA1 THR 163 H -0.00 -0.04 -0.26 -0.55 8.28 7.43 2rciA1 THR 163 HA -0.00 0.26 0.71 -0.75 4.39 4.60 2rciA1 THR 163 HB 0.00 0.04 0.04 -0.04 4.32 4.36 2rciA1 THR 163 HG23 -0.00 -0.00 -0.10 -0.04 1.22 1.07 2rciA1 GLN 164 H 0.00 0.09 -0.23 -0.55 8.47 7.78 2rciA1 GLN 164 HA 0.00 0.24 0.78 -0.75 4.36 4.63 2rciA1 GLN 164 HB2 0.01 0.08 -0.32 -0.04 2.15 1.88 2rciA1 GLN 164 HB3 0.01 -0.15 -0.13 -0.04 2.02 1.72 2rciA1 GLN 164 HG2 0.04 -0.01 -0.46 -0.04 2.40 1.93 2rciA1 GLN 164 HG3 0.01 0.08 -0.11 -0.04 2.39 2.33 2rciA1 GLN 164 HE21 0.02 -0.00 -0.09 -0.04 6.97 6.85 2rciA1 GLN 164 HE22 0.01 0.03 -0.14 -0.04 7.69 7.55 2rciA1 THR 165 H 0.05 0.64 0.39 -0.55 8.28 8.81 2rciA1 THR 165 HA 0.10 0.28 0.98 -0.75 4.39 5.00 2rciA1 THR 165 HB 0.17 -0.03 0.15 -0.04 4.32 4.57 2rciA1 THR 165 HG23 0.35 0.01 -0.04 -0.04 1.22 1.50 2rciA1 SER 166 H 0.17 0.63 0.38 -0.55 8.46 9.10 2rciA1 SER 166 HA 0.15 0.40 1.06 -0.75 4.49 5.35 2rciA1 SER 166 HB2 0.01 0.10 0.19 -0.04 3.95 4.21 2rciA1 SER 166 HB3 0.05 -0.07 0.10 -0.04 3.93 3.96 2rciA1 TYR 167 H -0.06 0.73 0.46 -0.55 8.29 8.87 2rciA1 TYR 167 HA -0.23 0.18 0.73 -0.75 4.56 4.49 2rciA1 TYR 167 HB2 -0.52 0.13 0.07 -0.04 3.06 2.71 2rciA1 TYR 167 HB3 -0.12 -0.02 -0.09 -0.04 2.98 2.70 2rciA1 TYR 167 HD2 0.03 0.03 -0.31 -0.04 7.15 6.86 2rciA1 TYR 167 HE2 0.07 0.04 -0.10 -0.04 6.85 6.83 2rciA1 PHE 168 H -0.10 0.55 0.39 -0.55 8.34 8.62 2rciA1 PHE 168 HA -0.01 0.27 1.13 -0.75 4.62 5.25 2rciA1 PHE 168 HB2 -0.03 0.04 0.13 -0.04 3.15 3.25 2rciA1 PHE 168 HB3 -0.01 0.02 0.09 -0.04 3.06 3.12 2rciA1 PHE 168 HD2 -0.00 0.15 0.02 -0.04 7.28 7.40 2rciA1 PHE 168 HE2 0.02 -0.00 -0.05 -0.04 7.38 7.30 2rciA1 PHE 168 HZ 0.03 -0.07 -0.03 -0.04 7.32 7.20 2rciA1 TYR 169 H 0.26 0.45 0.39 -0.55 8.29 8.84 2rciA1 TYR 169 HA 0.14 0.39 1.01 -0.75 4.56 5.34 2rciA1 TYR 169 HB2 0.19 0.01 -0.15 -0.04 3.06 3.07 2rciA1 TYR 169 HB3 0.15 -0.14 0.09 -0.04 2.98 3.05 2rciA1 TYR 169 HD2 0.11 -0.06 -0.19 -0.04 7.15 6.97 2rciA1 TYR 169 HE2 0.06 -0.03 -0.12 -0.04 6.85 6.72 2rciA1 LYS 170 H -0.24 0.54 0.34 -0.55 8.42 8.50 2rciA1 LYS 170 HA -0.03 0.24 1.29 -0.75 4.32 5.07 2rciA1 LYS 170 HB2 -0.22 0.28 0.28 -0.04 1.87 2.17 2rciA1 LYS 170 HB3 -0.30 -0.07 0.02 -0.04 1.79 1.39 2rciA1 LYS 170 HG2 -0.17 -0.10 0.02 -0.04 1.46 1.17 2rciA1 LYS 170 HG3 -0.09 -0.06 -0.26 -0.04 1.46 1.01 2rciA1 LYS 170 HD2 -0.55 -0.09 -0.14 -0.04 1.69 0.87 2rciA1 LYS 170 HD3 -0.16 -0.13 -0.14 -0.04 1.68 1.21 2rciA1 LYS 170 HE2 -0.37 0.44 0.05 -0.04 2.99 3.07 2rciA1 LYS 170 HE3 -0.21 0.01 -0.04 -0.04 2.99 2.71 2rciA1 ILE 171 H -0.02 0.80 0.48 -0.55 8.25 8.97 2rciA1 ILE 171 HA -0.19 0.18 1.00 -0.75 4.18 4.42 2rciA1 ILE 171 HB -0.12 -0.03 0.08 -0.04 1.89 1.78 2rciA1 ILE 171 HG12 0.04 0.05 -0.12 -0.04 1.49 1.42 2rciA1 ILE 171 HG13 0.27 -0.06 -0.43 -0.04 1.21 0.95 2rciA1 ILE 171 HG23 -0.80 -0.00 -0.10 -0.04 0.93 -0.01 2rciA1 ILE 171 HD13 0.19 -0.00 -0.21 -0.04 0.88 0.82 2rciA1 LEU 172 H -0.37 0.66 0.17 -0.55 8.37 8.28 2rciA1 LEU 172 HA -0.38 0.25 0.83 -0.75 4.35 4.30 2rciA1 LEU 172 HB2 -0.91 0.03 -0.17 -0.04 1.64 0.55 2rciA1 LEU 172 HB3 -0.44 -0.08 -0.02 -0.04 1.64 1.06 2rciA1 LEU 172 HG -0.53 0.04 -0.17 -0.04 1.64 0.94 2rciA1 LEU 172 HD13 -0.81 0.01 -0.08 -0.04 0.93 0.00 2rciA1 LEU 172 HD23 -0.35 -0.02 -0.46 -0.04 0.89 0.02 2rciA1 PHE 173 H -0.11 0.65 0.16 -0.55 8.34 8.49 2rciA1 PHE 173 HA -0.18 0.32 1.03 -0.75 4.62 5.03 2rciA1 PHE 173 HB2 -0.11 -0.01 0.12 -0.04 3.15 3.11 2rciA1 PHE 173 HB3 -0.03 -0.01 -0.07 -0.04 3.06 2.91 2rciA1 PHE 173 HD2 -0.11 0.10 -0.04 -0.04 7.28 7.19 2rciA1 PHE 173 HE2 -0.12 0.02 -0.19 -0.04 7.38 7.05 2rciA1 PHE 173 HZ -0.10 0.03 -0.04 -0.04 7.32 7.16 2rciA1 SER 174 H -0.13 0.50 0.33 -0.55 8.46 8.61 2rciA1 SER 174 HA -0.06 0.00 0.93 -0.75 4.49 4.60 2rciA1 SER 174 HB2 -0.19 0.00 0.11 -0.04 3.95 3.83 2rciA1 SER 174 HB3 -0.03 0.00 0.02 -0.04 3.93 3.88 2rciA1 ILE 175 H -0.02 0.65 0.26 -0.55 8.25 8.60 2rciA1 ILE 175 HA 0.10 0.30 1.10 -0.75 4.18 4.92 2rciA1 ILE 175 HB -0.16 0.00 0.04 -0.04 1.89 1.74 2rciA1 ILE 175 HG12 0.14 0.01 -0.27 -0.04 1.49 1.34 2rciA1 ILE 175 HG13 0.05 -0.19 -0.82 -0.04 1.21 0.21 2rciA1 ILE 175 HG23 -0.53 -0.02 -0.14 -0.04 0.93 0.20 2rciA1 ILE 175 HD13 -0.17 0.01 -0.20 -0.04 0.88 0.48 2rciA1 GLN 176 H 0.09 0.75 0.36 -0.55 8.47 9.12 2rciA1 GLN 176 HA -0.05 0.17 0.77 -0.75 4.36 4.50 2rciA1 GLN 176 HB2 -0.06 0.10 0.01 -0.04 2.15 2.16 2rciA1 GLN 176 HB3 0.02 -0.18 0.15 -0.04 2.02 1.97 2rciA1 GLN 176 HG2 -0.14 0.19 0.09 -0.04 2.40 2.50 2rciA1 GLN 176 HG3 -0.39 0.02 -0.00 -0.04 2.39 1.98 2rciA1 GLN 176 HE21 0.11 -0.10 -0.12 -0.04 6.97 6.82 2rciA1 GLN 176 HE22 -0.04 0.19 -0.12 -0.04 7.69 7.68 2rciA1 ASN 177 H -0.03 0.29 0.20 -0.55 8.53 8.45 2rciA1 ASN 177 HA 0.03 0.13 0.37 -0.75 4.76 4.53 2rciA1 ASN 177 HB2 0.09 -0.02 0.24 -0.04 2.88 3.14 2rciA1 ASN 177 HB3 0.15 0.23 -0.10 -0.04 2.79 3.03 2rciA1 ASN 177 HD21 0.00 -0.09 0.02 -0.04 7.03 6.93 2rciA1 ASN 177 HD22 0.20 0.06 0.04 -0.04 7.74 8.00 2rciA1 GLU 178 H 0.03 0.16 0.18 -0.55 8.60 8.42 2rciA1 GLU 178 HA 0.01 0.15 0.40 -0.75 4.29 4.11 2rciA1 GLU 178 HB2 0.02 0.08 0.12 -0.04 2.09 2.27 2rciA1 GLU 178 HB3 0.03 0.03 0.17 -0.04 1.99 2.17 2rciA1 GLU 178 HG2 0.02 -0.04 0.04 -0.04 2.34 2.32 2rciA1 GLU 178 HG3 0.03 0.07 0.03 -0.04 2.34 2.43 2rciA1 ASP 179 H -0.01 -0.02 -0.23 -0.55 8.40 7.59 2rciA1 ASP 179 HA -0.00 0.20 0.59 -0.75 4.63 4.67 2rciA1 ASP 179 HB2 -0.06 -0.15 0.11 -0.04 2.71 2.57 2rciA1 ASP 179 HB3 -0.03 0.37 0.25 -0.04 2.70 3.25 2rciA1 THR 180 H -0.03 0.31 -0.30 -0.55 8.28 7.71 2rciA1 THR 180 HA -0.01 0.26 0.91 -0.75 4.39 4.79 2rciA1 THR 180 HB 0.01 0.06 0.04 -0.04 4.32 4.39 2rciA1 THR 180 HG23 -0.12 -0.01 -0.20 -0.04 1.22 0.84 2rciA1 GLY 181 H 0.02 0.19 -0.21 -0.55 8.43 7.88 2rciA1 GLY 181 HA2 0.01 0.04 0.36 -0.51 4.01 3.92 2rciA1 GLY 181 HA3 0.07 -0.02 0.36 -0.51 4.01 3.90 2rciA1 ARG 182 H -0.02 0.12 0.20 -0.55 8.46 8.20 2rciA1 ARG 182 HA -0.22 0.07 0.42 -0.75 4.34 3.85 2rciA1 ARG 182 HB2 -0.20 -0.04 0.15 -0.04 1.90 1.76 2rciA1 ARG 182 HB3 -0.72 0.04 0.12 -0.04 1.80 1.20 2rciA1 PHE 183 H 0.01 0.48 -0.63 -0.55 8.34 7.65 2rciA1 PHE 183 HA -0.09 0.15 1.04 -0.75 4.62 4.97 2rciA1 PHE 183 HB2 -0.07 0.10 -0.03 -0.04 3.15 3.11 2rciA1 PHE 183 HB3 -0.06 0.04 -0.09 -0.04 3.06 2.91 2rciA1 PHE 183 HD2 -0.04 0.06 -0.33 -0.04 7.28 6.93 2rciA1 PHE 183 HE2 -0.02 -0.01 -0.09 -0.04 7.38 7.22 2rciA1 PHE 183 HZ -0.02 -0.01 -0.07 -0.04 7.32 7.18 2rciA1 MET 184 H 0.05 0.69 0.30 -0.55 8.47 8.96 2rciA1 MET 184 HA -0.04 0.21 0.91 -0.75 4.52 4.84 2rciA1 MET 184 HB2 -0.08 -0.07 0.07 -0.04 2.15 2.03 2rciA1 MET 184 HB3 -0.00 0.03 0.09 -0.04 2.03 2.11 2rciA1 MET 184 HG2 -0.01 0.06 -0.31 -0.04 2.63 2.34 2rciA1 MET 184 HG3 -0.01 0.04 -0.05 -0.04 2.56 2.49 2rciA1 MET 184 HE3 0.06 0.01 -0.05 -0.04 2.10 2.07 2rciA1 ALA 185 H -0.05 0.62 0.33 -0.55 8.40 8.76 2rciA1 ALA 185 HA -0.04 0.35 1.06 -0.75 4.34 4.96 2rciA1 ALA 185 HB3 -0.10 -0.01 -0.02 -0.04 1.41 1.23 2rciA1 ILE 186 H -0.06 0.78 0.38 -0.55 8.25 8.81 2rciA1 ILE 186 HA -0.10 0.20 1.03 -0.75 4.18 4.57 2rciA1 ILE 186 HB -0.08 0.02 0.18 -0.04 1.89 1.97 2rciA1 ILE 186 HG12 0.01 0.03 -0.25 -0.04 1.49 1.24 2rciA1 ILE 186 HG13 0.07 -0.00 -0.09 -0.04 1.21 1.15 2rciA1 ILE 186 HG23 -0.24 0.00 -0.16 -0.04 0.93 0.49 2rciA1 ILE 186 HD13 -0.04 0.00 -0.08 -0.04 0.88 0.73 2rciA1 LEU 187 H -0.10 0.64 0.19 -0.55 8.37 8.56 2rciA1 LEU 187 HA -0.14 0.53 1.09 -0.75 4.35 5.08 2rciA1 LEU 187 HB2 -0.05 -0.00 -0.14 -0.04 1.64 1.41 2rciA1 LEU 187 HB3 0.09 -0.12 0.11 -0.04 1.64 1.68 2rciA1 LEU 187 HG 0.14 -0.09 -0.14 -0.04 1.64 1.50 2rciA1 LEU 187 HD13 -0.04 0.06 -0.27 -0.04 0.93 0.64 2rciA1 LEU 187 HD23 -0.08 -0.02 -0.15 -0.04 0.89 0.60 2rciA1 PRO 188 HA -0.37 0.15 0.90 -0.51 4.44 4.60 2rciA1 PRO 188 HB2 -0.27 -0.04 0.03 -0.04 2.28 1.96 2rciA1 PRO 188 HB3 -0.34 0.05 0.06 -0.04 2.02 1.74 2rciA1 PRO 188 HG2 -0.91 0.02 0.03 -0.04 2.03 1.13 2rciA1 PRO 188 HG3 -0.88 0.01 -0.02 -0.04 2.03 1.10 2rciA1 PRO 188 HD2 -0.31 0.24 0.30 -0.04 3.68 3.87 2rciA1 PRO 188 HD3 -0.49 0.11 -0.28 -0.04 3.65 2.95 2rciA1 ILE 189 H -0.22 0.84 0.42 -0.55 8.25 8.74 2rciA1 ILE 189 HA -0.38 0.23 1.02 -0.75 4.18 4.30 2rciA1 ILE 189 HB -0.16 -0.06 0.11 -0.04 1.89 1.74 2rciA1 ILE 189 HG12 -0.08 0.02 -0.17 -0.04 1.49 1.21 2rciA1 ILE 189 HG13 -0.01 0.04 -0.51 -0.04 1.21 0.69 2rciA1 ILE 189 HG23 -0.69 -0.02 -0.20 -0.04 0.93 -0.01 2rciA1 ILE 189 HD13 0.25 -0.02 -0.13 -0.04 0.88 0.93 2rciA1 ALA 190 H -0.53 0.72 0.38 -0.55 8.40 8.42 2rciA1 ALA 190 HA -0.26 0.32 1.16 -0.75 4.34 4.80 2rciA1 ALA 190 HB3 -0.23 -0.02 0.10 -0.04 1.41 1.22 2rciA1 PHE 191 H 0.08 0.82 0.45 -0.55 8.34 9.14 2rciA1 PHE 191 HA -0.01 0.35 1.26 -0.75 4.62 5.47 2rciA1 PHE 191 HB2 -0.06 0.01 0.13 -0.04 3.15 3.19 2rciA1 PHE 191 HB3 -0.05 -0.03 -0.01 -0.04 3.06 2.93 2rciA1 PHE 191 HD2 0.00 0.07 -0.09 -0.04 7.28 7.22 2rciA1 PHE 191 HE2 0.00 -0.02 -0.14 -0.04 7.38 7.18 2rciA1 PHE 191 HZ 0.04 -0.03 -0.14 -0.04 7.32 7.15 2rciA1 GLU 192 H 0.15 0.56 0.36 -0.55 8.60 9.13 2rciA1 GLU 192 HA 0.32 0.25 1.00 -0.75 4.29 5.11 2rciA1 GLU 192 HB2 0.12 -0.14 0.25 -0.04 2.09 2.28 2rciA1 GLU 192 HB3 0.25 0.02 0.09 -0.04 1.99 2.31 2rciA1 GLU 192 HG2 0.05 0.07 -0.05 -0.04 2.34 2.37 2rciA1 GLU 192 HG3 0.05 0.01 -0.06 -0.04 2.34 2.29 2rciA1 ILE 193 H -0.13 0.84 0.36 -0.55 8.25 8.77 2rciA1 ILE 193 HA 0.01 0.25 1.12 -0.75 4.18 4.81 2rciA1 ILE 193 HB -1.13 0.04 0.09 -0.04 1.89 0.85 2rciA1 ILE 193 HG12 0.04 -0.04 -0.12 -0.04 1.49 1.32 2rciA1 ILE 193 HG13 -0.08 -0.15 -0.43 -0.04 1.21 0.51 2rciA1 ILE 193 HG23 0.22 -0.01 -0.19 -0.04 0.93 0.91 2rciA1 ILE 193 HD13 -0.57 0.02 -0.13 -0.04 0.88 0.16 2rciA1 THR 194 H 0.03 0.69 0.46 -0.55 8.28 8.92 2rciA1 THR 194 HA 0.04 0.29 1.13 -0.75 4.39 5.10 2rciA1 THR 194 HB -0.03 -0.04 0.21 -0.04 4.32 4.42 2rciA1 THR 194 HG23 0.00 -0.01 -0.11 -0.04 1.22 1.06 2rciA1 VAL 195 H 0.03 0.72 0.43 -0.55 8.24 8.87 2rciA1 VAL 195 HA -0.24 0.39 1.08 -0.75 4.13 4.60 2rciA1 VAL 195 HB -0.49 0.02 -0.18 -0.04 2.12 1.43 2rciA1 VAL 195 HG13 0.12 0.02 -0.01 -0.04 0.97 1.07 2rciA1 VAL 195 HG23 -0.64 -0.01 -0.16 -0.04 0.95 0.09 2rciA1 ASP 196 H -0.16 0.36 0.25 -0.55 8.40 8.31 2rciA1 ASP 196 HA -0.03 0.20 0.68 -0.75 4.63 4.73 2rciA1 ASP 196 HB2 -0.02 0.08 0.27 -0.04 2.71 3.00 2rciA1 ASP 196 HB3 -0.03 -0.01 0.17 -0.04 2.70 2.79 2rciA1 VAL 197 H -0.03 0.47 -0.36 -0.55 8.24 7.78 2rciA1 VAL 197 HA -0.01 0.16 0.83 -0.75 4.13 4.35 2rciA1 VAL 197 HB 0.00 0.01 -0.09 -0.04 2.12 1.99 2rciA1 VAL 197 HG13 0.03 0.05 -0.19 -0.04 0.97 0.81 2rciA1 VAL 197 HG23 -0.04 -0.02 -0.23 -0.04 0.95 0.62 2rciA1 GLN 198 H -0.00 0.13 0.05 -0.55 8.47 8.10 2rciA1 GLN 198 HA -0.01 0.21 0.40 -0.75 4.36 4.21 2rciA1 GLN 198 HB2 -0.02 0.23 0.06 -0.04 2.15 2.38 2rciA1 GLN 198 HB3 -0.01 0.18 0.08 -0.04 2.02 2.23 2rciA1 GLN 198 HG2 -0.02 0.07 0.07 -0.04 2.40 2.48 2rciA1 GLN 198 HG3 -0.02 -0.14 0.00 -0.04 2.39 2.19 2rciA1 GLN 198 HE21 -0.06 0.03 0.01 -0.04 6.97 6.90 2rciA1 GLN 198 HE22 -0.04 0.27 -0.03 -0.04 7.69 7.86 2rciA1 LYS 199 H -0.07 0.27 0.10 -0.55 8.42 8.16 2rciA1 LYS 199 HA -0.11 0.10 0.25 -0.75 4.32 3.80 2rciA1 LYS 199 HB2 -0.22 0.07 0.16 -0.04 1.87 1.85 2rciA1 LYS 199 HB3 -0.22 -0.03 0.07 -0.04 1.79 1.57 2rciA1 LYS 199 HG2 -0.55 -0.05 -0.11 -0.04 1.46 0.71 2rciA1 LYS 199 HG3 -0.91 0.06 0.01 -0.04 1.46 0.58 2rciA1 LYS 199 HD2 -0.52 0.02 0.01 -0.04 1.69 1.16 2rciA1 LYS 199 HD3 -0.47 -0.03 -0.08 -0.04 1.68 1.06 2rciA1 LYS 199 HE2 -1.65 0.01 -0.05 -0.04 2.99 1.25 2rciA1 LYS 199 HE3 -2.14 0.04 -0.01 -0.04 2.99 0.83 2rciA1 GLN 200 H -0.07 0.11 -0.19 -0.55 8.47 7.78 2rciA1 GLN 200 HA -0.02 0.11 0.35 -0.75 4.36 4.04 2rciA1 GLN 200 HB2 -0.01 -0.04 0.00 -0.04 2.15 2.06 2rciA1 GLN 200 HB3 0.01 0.04 -0.03 -0.04 2.02 2.01 2rciA1 GLN 200 HG2 -0.06 -0.03 0.03 -0.04 2.40 2.30 2rciA1 GLN 200 HG3 -0.03 0.03 0.01 -0.04 2.39 2.35 2rciA1 GLN 200 HE21 -0.00 0.04 -0.01 -0.04 6.97 6.96 2rciA1 GLN 200 HE22 0.02 -0.01 0.01 -0.04 7.69 7.68 2rciA1 GLN 201 H 0.02 0.19 -0.27 -0.55 8.47 7.86 2rciA1 GLN 201 HA 0.11 0.11 0.58 -0.75 4.36 4.40 2rciA1 GLN 201 HB2 0.03 0.06 0.07 -0.04 2.15 2.27 2rciA1 GLN 201 HB3 0.05 -0.01 -0.06 -0.04 2.02 1.96 2rciA1 GLN 201 HG2 0.01 0.01 0.01 -0.04 2.40 2.39 2rciA1 GLN 201 HG3 0.02 0.03 -0.00 -0.04 2.39 2.39 2rciA1 GLN 201 HE21 -0.01 0.00 -0.06 -0.04 6.97 6.86 2rciA1 GLN 201 HE22 -0.01 0.04 -0.08 -0.04 7.69 7.59 2rciA1 LEU 202 H 0.03 0.48 -0.16 -0.55 8.37 8.18 2rciA1 LEU 202 HA 0.10 -0.02 0.33 -0.75 4.35 4.00 2rciA1 LEU 202 HB2 0.07 0.02 -0.14 -0.04 1.64 1.55 2rciA1 LEU 202 HB3 0.03 0.10 -0.03 -0.04 1.64 1.71 2rciA1 LEU 202 HG 0.18 0.04 -0.09 -0.04 1.64 1.73 2rciA1 LEU 202 HD13 0.19 -0.02 -0.05 -0.04 0.93 1.00 2rciA1 LEU 202 HD23 0.33 0.01 -0.12 -0.04 0.89 1.07 2rciA1 LEU 203 H 0.01 0.46 -0.41 -0.55 8.37 7.89 2rciA1 LEU 203 HA -0.08 0.01 0.25 -0.75 4.35 3.77 2rciA1 LEU 203 HB2 -0.00 0.18 0.01 -0.04 1.64 1.79 2rciA1 LEU 203 HB3 -0.38 -0.10 0.03 -0.04 1.64 1.14 2rciA1 LEU 203 HG -0.19 0.20 -0.07 -0.04 1.64 1.55 2rciA1 LEU 203 HD13 -0.13 -0.02 -0.04 -0.04 0.93 0.70 2rciA1 LEU 203 HD23 -0.13 -0.00 -0.20 -0.04 0.89 0.51 2rciA1 PHE 204 H 0.17 0.43 -0.66 -0.55 8.34 7.73 2rciA1 PHE 204 HA 0.04 0.11 0.89 -0.75 4.62 4.90 2rciA1 PHE 204 HB2 0.01 0.08 0.06 -0.04 3.15 3.26 2rciA1 PHE 204 HB3 0.02 -0.08 0.15 -0.04 3.06 3.11 2rciA1 PHE 204 HD2 0.01 0.09 -0.01 -0.04 7.28 7.33 2rciA1 PHE 204 HE2 -0.00 -0.01 -0.02 -0.04 7.38 7.30 2rciA1 PHE 204 HZ -0.00 -0.01 -0.03 -0.04 7.32 7.23 2rciA1 ILE 205 H 0.10 0.40 -0.08 -0.55 8.25 8.13 2rciA1 ILE 205 HA 0.11 -0.03 0.46 -0.75 4.18 3.96 2rciA1 ILE 205 HB 0.12 -0.02 0.12 -0.04 1.89 2.08 2rciA1 ILE 205 HG12 0.12 0.06 0.01 -0.04 1.49 1.64 2rciA1 ILE 205 HG13 0.10 -0.08 0.06 -0.04 1.21 1.24 2rciA1 ILE 205 HG23 0.17 0.02 -0.00 -0.04 0.93 1.08 2rciA1 ILE 205 HD13 0.16 -0.01 -0.15 -0.04 0.88 0.84 2rciA1 THR 206 H 0.08 0.05 0.22 -0.55 8.28 8.08 2rciA1 THR 206 HA 0.07 0.27 0.94 -0.75 4.39 4.92 2rciA1 THR 206 HB 0.05 -0.06 0.18 -0.04 4.32 4.44 2rciA1 THR 206 HG23 0.08 0.06 -0.02 -0.04 1.22 1.30 2rciA1 ILE 207 H 0.04 0.21 0.15 -0.55 8.25 8.09 2rciA1 ILE 207 HA 0.00 0.13 0.34 -0.75 4.18 3.90 2rciA1 ILE 207 HB -0.01 -0.04 0.08 -0.04 1.89 1.88 2rciA1 ILE 207 HG12 0.02 0.01 0.09 -0.04 1.49 1.58 2rciA1 ILE 207 HG13 0.01 -0.00 -0.08 -0.04 1.21 1.09 2rciA1 ILE 207 HG23 0.02 0.04 -0.01 -0.04 0.93 0.94 2rciA1 ILE 207 HD13 0.01 0.02 -0.02 -0.04 0.88 0.84 2rciA1 LYS 208 H 0.03 0.04 -0.28 -0.55 8.42 7.66 2rciA1 LYS 208 HA 0.00 0.13 0.74 -0.75 4.32 4.44 2rciA1 LYS 208 HB2 0.02 0.02 0.03 -0.04 1.87 1.89 2rciA1 LYS 208 HB3 0.01 0.04 0.12 -0.04 1.79 1.92 2rciA1 LYS 208 HG2 0.02 -0.10 -0.02 -0.04 1.46 1.31 2rciA1 LYS 208 HG3 0.01 0.05 0.01 -0.04 1.46 1.50 2rciA1 LYS 208 HD2 0.00 0.03 0.01 -0.04 1.69 1.69 2rciA1 LYS 208 HD3 0.00 0.00 -0.11 -0.04 1.68 1.53 2rciA1 LYS 208 HE2 0.00 0.02 -0.04 -0.04 2.99 2.93 2rciA1 LYS 208 HE3 0.01 -0.03 -0.06 -0.04 2.99 2.87 2rciA1 ASP 209 H 0.04 0.28 -0.24 -0.55 8.40 7.93 2rciA1 ASP 209 HA 0.03 0.12 0.60 -0.75 4.63 4.63 2rciA1 ASP 209 HB2 0.07 0.12 0.13 -0.04 2.71 2.99 2rciA1 ASP 209 HB3 0.06 0.11 0.08 -0.04 2.70 2.91 2rciA1 SER 210 H 0.04 0.21 0.23 -0.55 8.46 8.40 2rciA1 SER 210 HA 0.06 0.28 1.02 -0.75 4.49 5.10 2rciA1 SER 210 HB2 0.02 -0.01 0.02 -0.04 3.95 3.95 2rciA1 SER 210 HB3 0.03 -0.02 -0.13 -0.04 3.93 3.77 2rciA1 ALA 211 H 0.13 0.59 0.35 -0.55 8.40 8.91 2rciA1 ALA 211 HA -0.01 0.11 0.45 -0.75 4.34 4.13 2rciA1 ALA 211 HB3 -0.12 0.03 -0.09 -0.04 1.41 1.18 2rciA1 ARG 212 H -0.09 0.17 0.16 -0.55 8.46 8.14 2rciA1 ARG 212 HA 0.03 0.19 0.68 -0.75 4.34 4.50 2rciA1 ARG 212 HB2 0.00 -0.01 0.05 -0.04 1.90 1.91 2rciA1 ARG 212 HB3 -0.03 -0.04 0.20 -0.04 1.80 1.89 2rciA1 ARG 212 HG2 0.05 0.04 -0.28 -0.04 1.67 1.44 2rciA1 ARG 212 HG3 0.07 -0.06 -0.28 -0.04 1.67 1.37 2rciA1 ARG 212 HD2 0.04 -0.02 -0.04 -0.04 3.22 3.15 2rciA1 ARG 212 HD3 0.03 0.00 -0.03 -0.04 3.22 3.18 2rciA1 TYR 213 H 0.15 0.66 0.35 -0.55 8.29 8.90 2rciA1 TYR 213 HA -0.01 0.28 1.06 -0.75 4.56 5.14 2rciA1 TYR 213 HB2 -0.07 0.00 0.07 -0.04 3.06 3.02 2rciA1 TYR 213 HB3 -0.06 -0.00 -0.18 -0.04 2.98 2.69 2rciA1 TYR 213 HD2 -0.01 0.08 -0.12 -0.04 7.15 7.05 2rciA1 TYR 213 HE2 0.12 0.02 -0.15 -0.04 6.85 6.80 2rciA1 GLU 214 H 0.03 0.81 0.38 -0.55 8.60 9.26 2rciA1 GLU 214 HA -0.17 0.28 0.93 -0.75 4.29 4.58 2rciA1 GLU 214 HB2 -0.37 -0.03 0.03 -0.04 2.09 1.68 2rciA1 GLU 214 HB3 -0.13 -0.05 0.26 -0.04 1.99 2.03 2rciA1 GLU 214 HG2 -0.18 0.01 -0.09 -0.04 2.34 2.04 2rciA1 GLU 214 HG3 -0.86 0.03 0.14 -0.04 2.34 1.61 2rciA1 VAL 215 H 0.02 0.63 0.30 -0.55 8.24 8.64 2rciA1 VAL 215 HA 0.09 0.40 1.19 -0.75 4.13 5.05 2rciA1 VAL 215 HB 0.07 -0.13 0.13 -0.04 2.12 2.14 2rciA1 VAL 215 HG13 0.19 0.01 -0.20 -0.04 0.97 0.94 2rciA1 VAL 215 HG23 0.10 -0.01 -0.22 -0.04 0.95 0.78 2rciA1 LYS 216 H 0.10 0.70 0.40 -0.55 8.42 9.07 2rciA1 LYS 216 HA 0.06 0.08 0.90 -0.75 4.32 4.59 2rciA1 LYS 216 HB2 0.04 -0.01 0.06 -0.04 1.87 1.92 2rciA1 LYS 216 HB3 0.06 -0.03 0.13 -0.04 1.79 1.91 2rciA1 LYS 216 HG2 -0.01 0.09 -0.24 -0.04 1.46 1.27 2rciA1 LYS 216 HG3 0.01 -0.10 -0.30 -0.04 1.46 1.02 2rciA1 LYS 216 HD2 0.02 -0.01 -0.05 -0.04 1.69 1.61 2rciA1 LYS 216 HD3 0.01 0.01 -0.09 -0.04 1.68 1.57 2rciA1 LYS 216 HE2 -0.05 0.02 -0.17 -0.04 2.99 2.75 2rciA1 LYS 216 HE3 -0.02 -0.08 -0.16 -0.04 2.99 2.68 2rciA1 MET 217 H 0.02 0.66 0.28 -0.55 8.47 8.88 2rciA1 MET 217 HA -0.10 0.35 1.08 -0.75 4.52 5.09 2rciA1 MET 217 HB2 0.16 -0.06 -0.10 -0.04 2.15 2.12 2rciA1 MET 217 HB3 0.01 -0.01 0.06 -0.04 2.03 2.05 2rciA1 MET 217 HG2 -0.14 -0.02 -0.33 -0.04 2.63 2.10 2rciA1 MET 217 HG3 -0.41 0.07 -0.08 -0.04 2.56 2.10 2rciA1 MET 217 HE3 0.04 0.00 -0.17 -0.04 2.10 1.92 2rciA1 LYS 218 H -0.22 0.69 0.33 -0.55 8.42 8.67 2rciA1 LYS 218 HA -0.21 0.31 0.98 -0.75 4.32 4.65 2rciA1 LYS 218 HB2 0.10 -0.01 0.17 -0.04 1.87 2.09 2rciA1 LYS 218 HB3 0.28 -0.02 0.06 -0.04 1.79 2.06 2rciA1 LYS 218 HG2 -0.17 -0.01 0.06 -0.04 1.46 1.29 2rciA1 LYS 218 HG3 -0.06 -0.06 -0.37 -0.04 1.46 0.92 2rciA1 LYS 218 HD2 0.06 0.03 -0.03 -0.04 1.69 1.71 2rciA1 LYS 218 HD3 0.20 -0.07 0.00 -0.04 1.68 1.77 2rciA1 LYS 218 HE2 0.00 -0.05 0.01 -0.04 2.99 2.92 2rciA1 LYS 218 HE3 -0.02 -0.01 -0.07 -0.04 2.99 2.85 2rciA1 ALA 219 H -0.01 0.64 0.39 -0.55 8.40 8.87 2rciA1 ALA 219 HA -0.10 0.30 0.86 -0.75 4.34 4.66 2rciA1 ALA 219 HB3 -0.09 -0.01 -0.10 -0.04 1.41 1.17 2rciA1 LEU 220 H -0.01 0.51 0.32 -0.55 8.37 8.64 2rciA1 LEU 220 HA 0.08 0.23 0.62 -0.75 4.35 4.52 2rciA1 LEU 220 HB2 0.05 0.07 0.18 -0.04 1.64 1.89 2rciA1 LEU 220 HB3 0.17 -0.05 0.01 -0.04 1.64 1.73 2rciA1 LEU 220 HG 0.02 -0.04 -0.00 -0.04 1.64 1.57 2rciA1 LEU 220 HD13 -0.10 0.02 -0.38 -0.04 0.93 0.43 2rciA1 LEU 220 HD23 0.06 -0.00 -0.19 -0.04 0.89 0.72 2rciA1 THR 221 H -0.00 0.61 0.33 -0.55 8.28 8.67 2rciA1 THR 221 HA -0.08 0.34 1.11 -0.75 4.39 5.01 2rciA1 THR 221 HB -0.03 -0.04 0.11 -0.04 4.32 4.31 2rciA1 THR 221 HG23 -0.07 0.01 -0.13 -0.04 1.22 0.99 2rciA1 VAL 222 H -0.08 0.67 0.35 -0.55 8.24 8.63 2rciA1 VAL 222 HA -0.02 0.24 1.07 -0.75 4.13 4.66 2rciA1 VAL 222 HB 0.06 -0.04 -0.04 -0.04 2.12 2.06 2rciA1 VAL 222 HG13 0.09 0.01 0.05 -0.04 0.97 1.09 2rciA1 VAL 222 HG23 0.07 0.01 -0.16 -0.04 0.95 0.83 2rciA1 VAL 223 H -0.05 0.67 0.39 -0.55 8.24 8.71 2rciA1 VAL 223 HA -0.00 0.34 1.21 -0.75 4.13 4.92 2rciA1 VAL 223 HB -0.14 -0.01 -0.02 -0.04 2.12 1.92 2rciA1 VAL 223 HG13 -0.14 -0.02 -0.14 -0.04 0.97 0.64 2rciA1 VAL 223 HG23 -0.29 0.02 0.01 -0.04 0.95 0.64 2rciA1 GLN 224 H 0.10 0.58 0.35 -0.55 8.47 8.96 2rciA1 GLN 224 HA 0.13 0.35 1.00 -0.75 4.36 5.09 2rciA1 GLN 224 HB2 0.07 -0.02 -0.07 -0.04 2.15 2.08 2rciA1 GLN 224 HB3 0.06 -0.13 0.07 -0.04 2.02 1.98 2rciA1 GLN 224 HG2 0.04 0.17 -0.07 -0.04 2.40 2.50 2rciA1 GLN 224 HG3 0.05 0.29 0.02 -0.04 2.39 2.71 2rciA1 GLN 224 HE21 0.02 -0.12 -0.01 -0.04 6.97 6.82 2rciA1 GLN 224 HE22 0.03 0.49 -0.00 -0.04 7.69 8.16 2rciA1 ALA 225 H 0.14 0.56 0.28 -0.55 8.40 8.84 2rciA1 ALA 225 HA -0.34 0.10 0.62 -0.75 4.34 3.96 2rciA1 ALA 225 HB3 -0.09 -0.01 0.11 -0.04 1.41 1.38 2rciA1 LEU 226 H -0.27 0.67 0.38 -0.55 8.37 8.60 2rciA1 LEU 226 HA -0.12 -0.03 0.50 -0.75 4.35 3.96 2rciA1 LEU 226 HB2 -0.20 0.01 0.08 -0.04 1.64 1.48 2rciA1 LEU 226 HB3 -0.23 0.03 0.00 -0.04 1.64 1.41 2rciA1 LEU 226 HG -0.29 0.03 -0.47 -0.04 1.64 0.87 2rciA1 LEU 226 HD13 -0.51 -0.01 -0.08 -0.04 0.93 0.28 2rciA1 LEU 226 HD23 -0.60 -0.01 -0.15 -0.04 0.89 0.09 2rciA1 ASP 227 H 0.02 0.20 0.16 -0.55 8.40 8.24 2rciA1 ASP 227 HA 0.16 -0.05 0.25 -0.75 4.63 4.24 2rciA1 ASP 227 HB2 0.06 -0.01 0.01 -0.04 2.71 2.73 2rciA1 ASP 227 HB3 0.03 0.00 0.24 -0.04 2.70 2.93 2rciA1 SER 228 H 0.03 0.18 0.06 -0.55 8.46 8.18 2rciA1 SER 228 HA 0.02 0.06 0.21 -0.75 4.49 4.02 2rciA1 SER 228 HB2 0.04 0.04 0.08 -0.04 3.95 4.07 2rciA1 SER 228 HB3 0.02 -0.05 0.09 -0.04 3.93 3.94