============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. HIS 13 0.900 18.409 16.778 125.302 -99.200 -91.000 TRP 15 1.040 22.118 20.086 115.259 -99.200 -91.000 TRP6 15 1.020 23.623 21.786 114.624 -99.200 -91.000 TRP 19 1.040 17.238 22.264 113.717 -99.200 -91.000 TRP6 19 1.020 18.894 22.547 112.053 -99.200 -91.000 TYR 23 0.840 9.418 30.303 110.392 -99.200 -91.000 PHE 35 1.000 30.735 29.700 107.674 -99.200 -91.000 PHE 39 1.000 35.214 33.414 107.010 -99.200 -91.000 PHE 49 1.000 34.539 29.233 103.470 -99.200 -91.000 PHE 62 1.000 28.965 34.024 104.559 -99.200 -91.000 HIS 65 0.900 29.164 28.156 102.341 -99.200 -91.000 HIS 92 0.900 27.890 13.471 98.304 -99.200 -91.000 HIS 97 0.900 33.900 20.300 102.636 -99.200 -91.000 HIS 107 0.900 41.852 26.148 105.520 -99.200 -91.000 PHE 108 1.000 37.127 20.083 107.166 -99.200 -91.000 PHE 115 1.000 30.039 24.306 113.488 -99.200 -91.000 PHE 126 1.000 28.299 22.410 123.431 -99.200 -91.000 TRP 131 1.040 30.274 20.544 119.311 -99.200 -91.000 TRP6 131 1.020 28.275 20.537 118.056 -99.200 -91.000 PHE 135 1.000 32.668 20.210 114.456 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d2mC1 SER 2 HA -0.00 -0.01 0.15 -0.75 4.49 3.87 2d2mC1 SER 2 HB2 -0.01 0.01 0.02 -0.04 3.95 3.92 2d2mC1 SER 2 HB3 -0.00 -0.00 0.03 -0.04 3.93 3.92 2d2mC1 CYS 3 H -0.01 0.20 0.07 -0.55 8.50 8.21 2d2mC1 CYS 3 HA -0.03 0.11 0.63 -0.75 4.58 4.54 2d2mC1 CYS 3 HB2 -0.02 -0.06 0.13 -0.04 2.97 2.99 2d2mC1 CYS 3 HB3 -0.02 0.00 -0.05 -0.04 2.97 2.86 2d2mC1 CYS 4 H -0.05 0.24 0.12 -0.55 8.50 8.27 2d2mC1 CYS 4 HA -0.04 -0.01 0.41 -0.75 4.58 4.19 2d2mC1 CYS 4 HB2 -0.08 0.15 -0.29 -0.04 2.97 2.71 2d2mC1 CYS 4 HB3 -0.07 0.01 0.21 -0.04 2.97 3.07 2d2mC1 SER 5 H -0.02 0.27 0.20 -0.55 8.46 8.37 2d2mC1 SER 5 HA -0.03 0.16 0.34 -0.75 4.49 4.21 2d2mC1 SER 5 HB2 -0.01 -0.13 0.20 -0.04 3.95 3.97 2d2mC1 SER 5 HB3 -0.02 0.18 0.12 -0.04 3.93 4.17 2d2mC1 SER 6 H -0.02 0.18 0.19 -0.55 8.46 8.26 2d2mC1 SER 6 HA -0.02 0.21 0.53 -0.75 4.49 4.46 2d2mC1 SER 6 HB2 -0.01 -0.06 0.18 -0.04 3.95 4.01 2d2mC1 SER 6 HB3 -0.02 0.07 0.06 -0.04 3.93 4.01 2d2mC1 GLU 7 H -0.01 0.12 0.03 -0.55 8.60 8.20 2d2mC1 GLU 7 HA 0.00 0.12 0.39 -0.75 4.29 4.04 2d2mC1 GLU 7 HB2 0.00 0.05 -0.03 -0.04 2.09 2.08 2d2mC1 GLU 7 HB3 0.00 0.07 0.10 -0.04 1.99 2.12 2d2mC1 GLU 7 HG2 -0.01 -0.13 0.05 -0.04 2.34 2.21 2d2mC1 GLU 7 HG3 -0.00 0.09 0.02 -0.04 2.34 2.41 2d2mC1 ASP 8 H -0.01 0.01 -0.85 -0.55 8.40 7.00 2d2mC1 ASP 8 HA 0.01 0.07 0.50 -0.75 4.63 4.44 2d2mC1 ASP 8 HB2 -0.02 0.10 0.00 -0.04 2.71 2.75 2d2mC1 ASP 8 HB3 -0.02 0.10 -0.06 -0.04 2.70 2.68 2d2mC1 ARG 9 H -0.02 0.56 -0.03 -0.55 8.46 8.42 2d2mC1 ARG 9 HA -0.03 0.03 0.38 -0.75 4.34 3.97 2d2mC1 ARG 9 HB2 -0.03 0.01 0.06 -0.04 1.90 1.90 2d2mC1 ARG 9 HB3 -0.05 0.01 -0.02 -0.04 1.80 1.69 2d2mC1 ARG 9 HG2 -0.07 -0.11 0.02 -0.04 1.67 1.47 2d2mC1 ARG 9 HG3 -0.04 0.43 0.15 -0.04 1.67 2.17 2d2mC1 ARG 9 HD2 -0.05 -0.12 0.04 -0.04 3.22 3.06 2d2mC1 ARG 9 HD3 -0.07 0.28 0.10 -0.04 3.22 3.49 2d2mC1 ALA 10 H -0.00 0.55 -0.14 -0.55 8.40 8.26 2d2mC1 ALA 10 HA 0.01 0.07 0.36 -0.75 4.34 4.03 2d2mC1 ALA 10 HB3 0.00 0.01 0.05 -0.04 1.41 1.43 2d2mC1 ASN 11 H 0.04 0.33 -0.38 -0.55 8.53 7.97 2d2mC1 ASN 11 HA 0.12 0.02 0.36 -0.75 4.76 4.51 2d2mC1 ASN 11 HB2 0.04 0.20 0.23 -0.04 2.88 3.31 2d2mC1 ASN 11 HB3 0.04 0.06 0.18 -0.04 2.79 3.03 2d2mC1 ASN 11 HD21 -0.01 -0.01 0.04 -0.04 7.03 7.00 2d2mC1 ASN 11 HD22 0.00 -0.02 0.03 -0.04 7.74 7.71 2d2mC1 VAL 12 H 0.08 0.57 -0.21 -0.55 8.24 8.12 2d2mC1 VAL 12 HA 0.27 -0.02 0.51 -0.75 4.13 4.13 2d2mC1 VAL 12 HB 0.04 0.08 0.12 -0.04 2.12 2.31 2d2mC1 VAL 12 HG13 0.12 0.00 -0.24 -0.04 0.97 0.81 2d2mC1 VAL 12 HG23 0.16 -0.02 -0.21 -0.04 0.95 0.83 2d2mC1 MET 13 H 0.09 0.89 -0.01 -0.55 8.47 8.90 2d2mC1 MET 13 HA 0.17 0.01 0.33 -0.75 4.52 4.28 2d2mC1 MET 13 HB2 0.06 0.08 0.13 -0.04 2.15 2.38 2d2mC1 MET 13 HB3 0.06 -0.06 0.01 -0.04 2.03 2.00 2d2mC1 MET 13 HG2 -0.02 0.05 -0.02 -0.04 2.63 2.60 2d2mC1 MET 13 HG3 0.00 0.14 0.10 -0.04 2.56 2.76 2d2mC1 MET 13 HE3 -0.04 -0.02 -0.01 -0.04 2.10 1.99 2d2mC1 HIS 14 H 0.23 0.32 -0.57 -0.55 8.41 7.84 2d2mC1 HIS 14 HA 0.10 0.04 0.47 -0.75 4.63 4.48 2d2mC1 HIS 14 HB2 0.06 0.09 0.08 -0.04 3.26 3.46 2d2mC1 HIS 14 HB3 0.08 0.09 0.12 -0.04 3.20 3.46 2d2mC1 HIS 14 HD2 0.07 -0.03 0.06 -0.04 6.97 7.02 2d2mC1 HIS 14 HE1 0.03 -0.03 -0.03 -0.04 7.75 7.69 2d2mC1 ASN 15 H 0.24 0.45 0.01 -0.55 8.53 8.69 2d2mC1 ASN 15 HA 0.10 0.01 0.30 -0.75 4.76 4.42 2d2mC1 ASN 15 HB2 0.43 0.12 0.19 -0.04 2.88 3.57 2d2mC1 ASN 15 HB3 0.43 -0.05 -0.04 -0.04 2.79 3.08 2d2mC1 ASN 15 HD21 0.00 0.01 0.06 -0.04 7.03 7.06 2d2mC1 ASN 15 HD22 0.03 -0.01 -0.00 -0.04 7.74 7.72 2d2mC1 TRP 16 H 0.50 0.58 -0.32 -0.55 7.97 8.18 2d2mC1 TRP 16 HA 0.20 0.08 0.39 -0.75 4.62 4.54 2d2mC1 TRP 16 HB2 0.41 -0.09 -0.02 -0.04 3.23 3.49 2d2mC1 TRP 16 HB3 0.14 0.05 -0.04 -0.04 3.23 3.34 2d2mC1 TRP 16 HD1 -0.24 0.04 -0.17 -0.04 7.22 6.80 2d2mC1 TRP 16 HE1 -0.87 -0.05 0.00 -0.04 10.20 9.24 2d2mC1 TRP 16 HE3 0.41 -0.02 -0.08 -0.04 7.59 7.86 2d2mC1 TRP 16 HZ2 0.36 0.12 0.05 -0.04 7.44 7.92 2d2mC1 TRP 16 HZ3 0.49 -0.05 -0.05 -0.04 7.13 7.48 2d2mC1 TRP 16 HH2 0.45 -0.06 0.01 -0.04 7.19 7.55 2d2mC1 ASP 17 H 0.27 0.29 -0.50 -0.55 8.40 7.91 2d2mC1 ASP 17 HA 0.10 -0.07 0.48 -0.75 4.63 4.39 2d2mC1 ASP 17 HB2 0.19 0.14 0.22 -0.04 2.71 3.22 2d2mC1 ASP 17 HB3 0.27 0.08 0.26 -0.04 2.70 3.27 2d2mC1 ALA 18 H 0.11 0.39 -0.05 -0.55 8.40 8.31 2d2mC1 ALA 18 HA 0.06 0.03 0.57 -0.75 4.34 4.25 2d2mC1 ALA 18 HB3 0.01 -0.01 0.12 -0.04 1.41 1.49 2d2mC1 ALA 19 H -0.01 0.07 0.16 -0.55 8.40 8.06 2d2mC1 ALA 19 HA -0.08 0.00 0.32 -0.75 4.34 3.83 2d2mC1 ALA 19 HB3 -0.10 0.08 -0.27 -0.04 1.41 1.08 2d2mC1 TRP 20 H 0.06 0.10 -0.87 -0.55 7.97 6.72 2d2mC1 TRP 20 HA -0.27 0.05 0.84 -0.75 4.62 4.49 2d2mC1 TRP 20 HB2 -0.73 0.10 -0.11 -0.04 3.23 2.45 2d2mC1 TRP 20 HB3 -0.24 0.32 -0.06 -0.04 3.23 3.21 2d2mC1 TRP 20 HD1 -0.03 -0.06 -0.43 -0.04 7.22 6.66 2d2mC1 TRP 20 HE1 0.03 -0.11 -0.30 -0.04 10.20 9.79 2d2mC1 TRP 20 HE3 -0.90 0.07 -0.00 -0.04 7.59 6.72 2d2mC1 TRP 20 HZ2 0.09 -0.03 -0.07 -0.04 7.44 7.39 2d2mC1 TRP 20 HZ3 0.39 0.02 -0.05 -0.04 7.13 7.45 2d2mC1 TRP 20 HH2 0.19 -0.03 -0.11 -0.04 7.19 7.20 2d2mC1 SER 21 H -1.28 0.22 0.09 -0.55 8.46 6.94 2d2mC1 SER 21 HA -0.07 0.19 0.94 -0.75 4.49 4.79 2d2mC1 SER 21 HB2 -0.16 0.09 -0.06 -0.04 3.95 3.77 2d2mC1 SER 21 HB3 -0.31 0.09 0.20 -0.04 3.93 3.86 2d2mC1 ALA 22 H 0.15 0.23 0.11 -0.55 8.40 8.35 2d2mC1 ALA 22 HA 0.32 0.17 0.52 -0.75 4.34 4.59 2d2mC1 ALA 22 HB3 0.30 0.03 0.07 -0.04 1.41 1.76 2d2mC1 ALA 23 H 0.01 -0.07 -0.25 -0.55 8.40 7.54 2d2mC1 ALA 23 HA -0.09 0.21 0.73 -0.75 4.34 4.45 2d2mC1 ALA 23 HB3 0.08 -0.01 0.05 -0.04 1.41 1.49 2d2mC1 TYR 24 H 0.06 0.06 -0.01 -0.55 8.29 7.85 2d2mC1 TYR 24 HA -0.08 0.27 1.06 -0.75 4.56 5.06 2d2mC1 TYR 24 HB2 -0.11 0.00 0.09 -0.04 3.06 3.00 2d2mC1 TYR 24 HB3 -0.09 -0.13 0.03 -0.04 2.98 2.75 2d2mC1 TYR 24 HD2 -0.05 -0.08 -0.05 -0.04 7.15 6.94 2d2mC1 TYR 24 HE2 -0.02 0.02 -0.03 -0.04 6.85 6.77 2d2mC1 SER 25 H -0.04 0.23 0.14 -0.55 8.46 8.25 2d2mC1 SER 25 HA -0.18 0.17 0.55 -0.75 4.49 4.27 2d2mC1 SER 25 HB2 -0.06 0.01 0.08 -0.04 3.95 3.94 2d2mC1 SER 25 HB3 -0.06 0.10 0.06 -0.04 3.93 3.99 2d2mC1 ASP 26 H 0.02 0.09 -0.18 -0.55 8.40 7.78 2d2mC1 ASP 26 HA -0.03 0.09 0.34 -0.75 4.63 4.27 2d2mC1 ASP 26 HB2 -0.04 0.07 -0.00 -0.04 2.71 2.69 2d2mC1 ASP 26 HB3 0.00 0.03 0.08 -0.04 2.70 2.77 2d2mC1 ARG 27 H -0.13 0.17 -0.33 -0.55 8.46 7.62 2d2mC1 ARG 27 HA -0.11 0.12 0.55 -0.75 4.34 4.14 2d2mC1 ARG 27 HB2 -0.15 -0.02 0.03 -0.04 1.90 1.72 2d2mC1 ARG 27 HB3 -0.27 0.03 0.05 -0.04 1.80 1.57 2d2mC1 ARG 27 HG2 -0.18 0.03 -0.15 -0.04 1.67 1.32 2d2mC1 ARG 27 HG3 -0.13 -0.01 0.01 -0.04 1.67 1.50 2d2mC1 ARG 27 HD2 -0.23 0.02 -0.33 -0.04 3.22 2.63 2d2mC1 ARG 27 HD3 -0.14 0.09 -0.14 -0.04 3.22 2.99 2d2mC1 ARG 28 H -0.29 0.15 -0.04 -0.55 8.46 7.72 2d2mC1 ARG 28 HA -0.24 0.10 0.39 -0.75 4.34 3.84 2d2mC1 ARG 28 HB2 -0.17 0.07 0.11 -0.04 1.90 1.87 2d2mC1 ARG 28 HB3 -0.14 0.01 0.04 -0.04 1.80 1.67 2d2mC1 ARG 28 HG2 -1.34 0.06 0.06 -0.04 1.67 0.40 2d2mC1 ARG 28 HG3 -0.66 -0.09 0.18 -0.04 1.67 1.06 2d2mC1 ARG 28 HD2 -0.52 0.22 -0.08 -0.04 3.22 2.80 2d2mC1 ARG 28 HD3 -0.24 -0.21 0.12 -0.04 3.22 2.84 2d2mC1 VAL 29 H -0.09 0.42 -0.48 -0.55 8.24 7.54 2d2mC1 VAL 29 HA -0.02 -0.01 0.39 -0.75 4.13 3.73 2d2mC1 VAL 29 HB -0.03 0.16 0.07 -0.04 2.12 2.27 2d2mC1 VAL 29 HG13 -0.00 -0.02 -0.08 -0.04 0.97 0.83 2d2mC1 VAL 29 HG23 -0.03 0.08 -0.01 -0.04 0.95 0.94 2d2mC1 ALA 30 H -0.07 0.34 -0.05 -0.55 8.40 8.08 2d2mC1 ALA 30 HA -0.03 -0.02 0.39 -0.75 4.34 3.93 2d2mC1 ALA 30 HB3 -0.07 0.03 0.14 -0.04 1.41 1.48 2d2mC1 LEU 31 H -0.08 0.57 -0.22 -0.55 8.37 8.10 2d2mC1 LEU 31 HA -0.09 0.04 0.34 -0.75 4.35 3.88 2d2mC1 LEU 31 HB2 -0.10 0.05 0.06 -0.04 1.64 1.62 2d2mC1 LEU 31 HB3 -0.03 0.12 0.16 -0.04 1.64 1.84 2d2mC1 LEU 31 HG 0.01 -0.06 -0.36 -0.04 1.64 1.19 2d2mC1 LEU 31 HD13 -0.06 -0.01 -0.06 -0.04 0.93 0.76 2d2mC1 LEU 31 HD23 0.22 0.01 -0.03 -0.04 0.89 1.06 2d2mC1 ALA 32 H -0.02 0.60 -0.02 -0.55 8.40 8.42 2d2mC1 ALA 32 HA -0.19 -0.01 0.39 -0.75 4.34 3.77 2d2mC1 ALA 32 HB3 0.07 0.01 0.13 -0.04 1.41 1.58 2d2mC1 GLN 33 H 0.02 0.86 -0.03 -0.55 8.47 8.77 2d2mC1 GLN 33 HA 0.24 -0.05 0.34 -0.75 4.36 4.14 2d2mC1 GLN 33 HB2 0.03 0.12 0.12 -0.04 2.15 2.38 2d2mC1 GLN 33 HB3 0.10 -0.07 -0.01 -0.04 2.02 2.01 2d2mC1 GLN 33 HG2 0.14 -0.07 -0.00 -0.04 2.40 2.43 2d2mC1 GLN 33 HG3 0.04 0.32 0.06 -0.04 2.39 2.77 2d2mC1 GLN 33 HE21 0.09 -0.05 -0.17 -0.04 6.97 6.79 2d2mC1 GLN 33 HE22 0.19 0.09 -0.15 -0.04 7.69 7.79 2d2mC1 ALA 34 H -0.06 0.61 -0.21 -0.55 8.40 8.20 2d2mC1 ALA 34 HA -0.06 -0.05 0.38 -0.75 4.34 3.85 2d2mC1 ALA 34 HB3 -0.11 0.04 0.11 -0.04 1.41 1.42 2d2mC1 VAL 35 H -0.27 0.56 -0.15 -0.55 8.24 7.83 2d2mC1 VAL 35 HA -0.39 0.01 0.30 -0.75 4.13 3.30 2d2mC1 VAL 35 HB -0.84 0.14 0.18 -0.04 2.12 1.56 2d2mC1 VAL 35 HG13 -1.09 -0.05 -0.13 -0.04 0.97 -0.34 2d2mC1 VAL 35 HG23 -0.77 0.09 -0.01 -0.04 0.95 0.23 2d2mC1 PHE 36 H -0.33 0.66 -0.04 -0.55 8.34 8.08 2d2mC1 PHE 36 HA -0.56 -0.05 0.37 -0.75 4.62 3.62 2d2mC1 PHE 36 HB2 -0.12 0.11 0.10 -0.04 3.15 3.21 2d2mC1 PHE 36 HB3 -0.53 -0.05 -0.05 -0.04 3.06 2.39 2d2mC1 PHE 36 HD2 -0.47 -0.02 -0.17 -0.04 7.28 6.58 2d2mC1 PHE 36 HE2 -0.26 -0.03 -0.08 -0.04 7.38 6.97 2d2mC1 PHE 36 HZ -0.06 0.01 -0.07 -0.04 7.32 7.16 2d2mC1 ALA 37 H -0.04 0.84 -0.11 -0.55 8.40 8.54 2d2mC1 ALA 37 HA 0.03 -0.05 0.33 -0.75 4.34 3.89 2d2mC1 ALA 37 HB3 -0.02 0.05 0.11 -0.04 1.41 1.51 2d2mC1 SER 38 H -0.11 0.48 -0.13 -0.55 8.46 8.16 2d2mC1 SER 38 HA -0.02 -0.01 0.36 -0.75 4.49 4.06 2d2mC1 SER 38 HB2 -0.04 -0.04 -0.01 -0.04 3.95 3.82 2d2mC1 SER 38 HB3 -0.08 0.03 0.11 -0.04 3.93 3.95 2d2mC1 LEU 39 H -0.18 0.58 -0.05 -0.55 8.37 8.17 2d2mC1 LEU 39 HA -0.02 -0.02 0.17 -0.75 4.35 3.73 2d2mC1 LEU 39 HB2 -0.23 0.04 0.03 -0.04 1.64 1.44 2d2mC1 LEU 39 HB3 -0.46 0.08 0.14 -0.04 1.64 1.36 2d2mC1 LEU 39 HG 0.14 -0.01 -0.37 -0.04 1.64 1.36 2d2mC1 LEU 39 HD13 0.07 -0.02 -0.16 -0.04 0.93 0.78 2d2mC1 LEU 39 HD23 0.07 -0.01 -0.10 -0.04 0.89 0.81 2d2mC1 PHE 40 H -0.25 0.67 -0.21 -0.55 8.34 8.00 2d2mC1 PHE 40 HA 0.07 0.03 0.32 -0.75 4.62 4.29 2d2mC1 PHE 40 HB2 0.03 0.14 0.06 -0.04 3.15 3.33 2d2mC1 PHE 40 HB3 0.03 -0.09 -0.02 -0.04 3.06 2.94 2d2mC1 PHE 40 HD2 0.05 -0.00 -0.14 -0.04 7.28 7.15 2d2mC1 PHE 40 HE2 0.02 -0.00 -0.14 -0.04 7.38 7.21 2d2mC1 PHE 40 HZ -0.60 -0.01 -0.06 -0.04 7.32 6.61 2d2mC1 SER 41 H 0.12 0.63 -0.00 -0.55 8.46 8.66 2d2mC1 SER 41 HA 0.09 -0.08 0.36 -0.75 4.49 4.10 2d2mC1 SER 41 HB2 0.05 0.11 0.14 -0.04 3.95 4.20 2d2mC1 SER 41 HB3 0.03 0.04 0.16 -0.04 3.93 4.11 2d2mC1 ARG 42 H 0.09 0.54 -0.75 -0.55 8.46 7.79 2d2mC1 ARG 42 HA 0.06 0.13 0.93 -0.75 4.34 4.70 2d2mC1 ARG 42 HB2 0.05 -0.09 0.13 -0.04 1.90 1.95 2d2mC1 ARG 42 HB3 0.04 -0.03 -0.10 -0.04 1.80 1.66 2d2mC1 ARG 42 HG2 0.05 0.26 -0.24 -0.04 1.67 1.70 2d2mC1 ARG 42 HG3 0.08 -0.06 -0.15 -0.04 1.67 1.50 2d2mC1 ARG 42 HD2 0.04 -0.01 -0.08 -0.04 3.22 3.13 2d2mC1 ARG 42 HD3 0.04 -0.06 -0.05 -0.04 3.22 3.11 2d2mC1 ASP 43 H 0.13 0.82 -0.21 -0.55 8.40 8.59 2d2mC1 ASP 43 HA 0.11 -0.02 0.41 -0.75 4.63 4.37 2d2mC1 ASP 43 HB2 0.15 0.22 0.13 -0.04 2.71 3.16 2d2mC1 ASP 43 HB3 0.19 0.17 0.08 -0.04 2.70 3.10 2d2mC1 ALA 44 H 0.08 0.20 0.12 -0.55 8.40 8.25 2d2mC1 ALA 44 HA 0.06 0.11 0.40 -0.75 4.34 4.15 2d2mC1 ALA 44 HB3 0.03 0.01 0.09 -0.04 1.41 1.50 2d2mC1 ALA 45 H 0.06 0.08 -0.24 -0.55 8.40 7.76 2d2mC1 ALA 45 HA 0.02 0.05 0.33 -0.75 4.34 3.99 2d2mC1 ALA 45 HB3 0.08 0.01 0.03 -0.04 1.41 1.49 2d2mC1 ALA 46 H 0.14 0.48 -0.27 -0.55 8.40 8.19 2d2mC1 ALA 46 HA 0.03 -0.02 0.42 -0.75 4.34 4.01 2d2mC1 ALA 46 HB3 0.22 0.03 0.06 -0.04 1.41 1.67 2d2mC1 GLN 47 H -0.03 0.42 -0.10 -0.55 8.47 8.22 2d2mC1 GLN 47 HA -0.88 -0.01 0.28 -0.75 4.36 2.98 2d2mC1 GLN 47 HB2 -0.81 -0.02 0.11 -0.04 2.15 1.40 2d2mC1 GLN 47 HB3 -0.32 0.14 0.06 -0.04 2.02 1.86 2d2mC1 GLN 47 HG2 -0.45 -0.04 -0.19 -0.04 2.40 1.68 2d2mC1 GLN 47 HG3 -1.36 -0.03 -0.02 -0.04 2.39 0.94 2d2mC1 GLN 47 HE21 -0.17 0.03 -0.10 -0.04 6.97 6.68 2d2mC1 GLN 47 HE22 -0.32 -0.08 -0.36 -0.04 7.69 6.89 2d2mC1 GLY 48 H -0.07 0.37 -0.58 -0.55 8.43 7.60 2d2mC1 GLY 48 HA2 -0.09 -0.01 0.37 -0.51 4.01 3.78 2d2mC1 GLY 48 HA3 -0.06 0.07 0.30 -0.51 4.01 3.81 2d2mC1 LEU 49 H -0.10 0.56 -0.03 -0.55 8.37 8.26 2d2mC1 LEU 49 HA -0.17 0.05 0.41 -0.75 4.35 3.88 2d2mC1 LEU 49 HB2 -0.62 0.11 0.10 -0.04 1.64 1.19 2d2mC1 LEU 49 HB3 -0.51 -0.02 0.09 -0.04 1.64 1.16 2d2mC1 LEU 49 HG -0.09 0.06 0.17 -0.04 1.64 1.74 2d2mC1 LEU 49 HD13 -0.25 -0.02 0.06 -0.04 0.93 0.68 2d2mC1 LEU 49 HD23 -0.01 -0.02 0.11 -0.04 0.89 0.93 2d2mC1 PHE 50 H -0.00 0.40 -0.59 -0.55 8.34 7.60 2d2mC1 PHE 50 HA -0.09 0.17 0.84 -0.75 4.62 4.78 2d2mC1 PHE 50 HB2 -0.08 0.10 0.09 -0.04 3.15 3.22 2d2mC1 PHE 50 HB3 -0.09 -0.09 0.15 -0.04 3.06 2.99 2d2mC1 PHE 50 HD2 -0.12 0.04 -0.07 -0.04 7.28 7.09 2d2mC1 PHE 50 HE2 0.33 -0.01 -0.13 -0.04 7.38 7.54 2d2mC1 PHE 50 HZ 0.25 -0.01 -0.09 -0.04 7.32 7.43 2d2mC1 SER 51 H -0.07 0.53 -0.26 -0.55 8.46 8.13 2d2mC1 SER 51 HA -0.05 0.01 0.49 -0.75 4.49 4.19 2d2mC1 SER 51 HB2 -0.04 -0.07 0.08 -0.04 3.95 3.88 2d2mC1 SER 51 HB3 -0.05 0.08 0.19 -0.04 3.93 4.10 2d2mC1 GLY 52 H -0.04 0.18 -0.30 -0.55 8.43 7.73 2d2mC1 GLY 52 HA2 -0.01 0.03 0.34 -0.51 4.01 3.86 2d2mC1 GLY 52 HA3 -0.02 0.04 0.27 -0.51 4.01 3.78 2d2mC1 VAL 53 H 0.02 0.59 -0.80 -0.55 8.24 7.49 2d2mC1 VAL 53 HA 0.06 0.11 0.71 -0.75 4.13 4.25 2d2mC1 VAL 53 HB 0.11 0.05 0.00 -0.04 2.12 2.24 2d2mC1 VAL 53 HG13 0.24 0.01 -0.13 -0.04 0.97 1.06 2d2mC1 VAL 53 HG23 -0.13 -0.00 -0.20 -0.04 0.95 0.57 2d2mC1 SER 54 H 0.08 0.07 -0.08 -0.55 8.46 7.99 2d2mC1 SER 54 HA -0.04 0.13 0.35 -0.75 4.49 4.18 2d2mC1 SER 54 HB2 0.06 -0.10 0.10 -0.04 3.95 3.97 2d2mC1 SER 54 HB3 -0.03 0.00 0.16 -0.04 3.93 4.03 2d2mC1 ALA 55 H -0.11 1.31 0.15 -0.55 8.40 9.20 2d2mC1 ALA 55 HA -1.31 -0.01 0.17 -0.75 4.34 2.43 2d2mC1 ALA 55 HB3 -0.25 0.02 0.02 -0.04 1.41 1.16 2d2mC1 ASP 56 H -0.19 0.13 -0.22 -0.55 8.40 7.57 2d2mC1 ASP 56 HA -0.17 0.05 0.30 -0.75 4.63 4.06 2d2mC1 ASP 56 HB2 -0.10 -0.03 -0.05 -0.04 2.71 2.49 2d2mC1 ASP 56 HB3 -0.09 0.00 0.01 -0.04 2.70 2.58 2d2mC1 ASN 57 H -0.20 0.48 -0.75 -0.55 8.53 7.50 2d2mC1 ASN 57 HA -0.09 0.19 0.89 -0.75 4.76 5.00 2d2mC1 ASN 57 HB2 -0.05 0.01 -0.12 -0.04 2.88 2.67 2d2mC1 ASN 57 HB3 -0.05 -0.04 0.12 -0.04 2.79 2.78 2d2mC1 ASN 57 HD21 -0.00 0.03 -0.14 -0.04 7.03 6.88 2d2mC1 ASN 57 HD22 -0.01 -0.02 -0.05 -0.04 7.74 7.62 2d2mC1 PRO 58 HA -0.27 0.04 0.39 -0.51 4.44 4.09 2d2mC1 PRO 58 HB2 0.04 -0.05 0.07 -0.04 2.28 2.30 2d2mC1 PRO 58 HB3 0.16 0.01 0.05 -0.04 2.02 2.19 2d2mC1 PRO 58 HG2 -0.02 0.01 0.04 -0.04 2.03 2.02 2d2mC1 PRO 58 HG3 -0.21 0.13 0.06 -0.04 2.03 1.97 2d2mC1 PRO 58 HD2 -0.07 0.02 0.12 -0.04 3.68 3.70 2d2mC1 PRO 58 HD3 -0.18 0.35 -0.29 -0.04 3.65 3.50 2d2mC1 ASP 59 H 0.02 0.14 -0.24 -0.55 8.40 7.78 2d2mC1 ASP 59 HA 0.08 0.07 0.33 -0.75 4.63 4.35 2d2mC1 ASP 59 HB2 0.03 0.01 0.07 -0.04 2.71 2.78 2d2mC1 ASP 59 HB3 0.02 0.01 0.02 -0.04 2.70 2.71 2d2mC1 SER 60 H 0.12 0.56 -0.77 -0.55 8.46 7.83 2d2mC1 SER 60 HA 0.05 0.18 1.00 -0.75 4.49 4.96 2d2mC1 SER 60 HB2 0.04 -0.12 0.08 -0.04 3.95 3.91 2d2mC1 SER 60 HB3 0.02 0.04 0.01 -0.04 3.93 3.96 2d2mC1 ALA 61 H 0.04 0.22 0.17 -0.55 8.40 8.28 2d2mC1 ALA 61 HA 0.05 0.07 0.34 -0.75 4.34 4.03 2d2mC1 ALA 61 HB3 0.03 0.02 0.12 -0.04 1.41 1.54 2d2mC1 ASP 62 H 0.06 0.11 -0.09 -0.55 8.40 7.93 2d2mC1 ASP 62 HA 0.06 0.09 0.34 -0.75 4.63 4.37 2d2mC1 ASP 62 HB2 0.05 0.02 0.13 -0.04 2.71 2.87 2d2mC1 ASP 62 HB3 0.08 -0.06 0.05 -0.04 2.70 2.74 2d2mC1 PHE 63 H 0.20 0.29 -0.48 -0.55 8.34 7.79 2d2mC1 PHE 63 HA 0.01 0.04 0.56 -0.75 4.62 4.47 2d2mC1 PHE 63 HB2 -0.02 -0.02 -0.17 -0.04 3.15 2.90 2d2mC1 PHE 63 HB3 -0.01 0.26 0.21 -0.04 3.06 3.48 2d2mC1 PHE 63 HD2 -0.06 0.11 -0.06 -0.04 7.28 7.23 2d2mC1 PHE 63 HE2 -0.23 0.00 -0.06 -0.04 7.38 7.06 2d2mC1 PHE 63 HZ -0.54 -0.00 -0.07 -0.04 7.32 6.67 2d2mC1 ARG 64 H 0.12 0.66 0.17 -0.55 8.46 8.85 2d2mC1 ARG 64 HA -0.12 -0.01 0.39 -0.75 4.34 3.86 2d2mC1 ARG 64 HB2 0.03 0.01 0.01 -0.04 1.90 1.91 2d2mC1 ARG 64 HB3 0.00 -0.08 0.02 -0.04 1.80 1.71 2d2mC1 ARG 64 HG2 0.05 -0.05 -0.03 -0.04 1.67 1.59 2d2mC1 ARG 64 HG3 0.12 0.22 0.08 -0.04 1.67 2.05 2d2mC1 ARG 64 HD2 0.06 0.02 -0.31 -0.04 3.22 2.95 2d2mC1 ARG 64 HD3 0.07 -0.06 -0.86 -0.04 3.22 2.34 2d2mC1 ALA 65 H 0.02 0.65 -0.52 -0.55 8.40 8.00 2d2mC1 ALA 65 HA 0.01 -0.02 0.42 -0.75 4.34 4.00 2d2mC1 ALA 65 HB3 0.04 0.04 0.01 -0.04 1.41 1.46 2d2mC1 HIS 66 H 0.03 0.40 -0.09 -0.55 8.41 8.20 2d2mC1 HIS 66 HA -0.01 0.01 0.43 -0.75 4.63 4.31 2d2mC1 HIS 66 HB2 -0.03 0.03 0.16 -0.04 3.26 3.39 2d2mC1 HIS 66 HB3 -0.37 0.17 0.19 -0.04 3.20 3.14 2d2mC1 HIS 66 HD2 -0.78 -0.01 -0.17 -0.04 6.97 5.97 2d2mC1 HIS 66 HE1 0.25 0.04 -0.04 -0.04 7.75 7.95 2d2mC1 CYS 67 H -0.23 0.42 -0.27 -0.55 8.50 7.87 2d2mC1 CYS 67 HA 0.00 0.00 0.37 -0.75 4.58 4.20 2d2mC1 CYS 67 HB2 -0.10 0.24 0.20 -0.04 2.97 3.27 2d2mC1 CYS 67 HB3 -0.01 -0.05 0.00 -0.04 2.97 2.87 2d2mC1 VAL 68 H -0.03 0.51 -0.12 -0.55 8.24 8.05 2d2mC1 VAL 68 HA 0.05 -0.05 0.28 -0.75 4.13 3.67 2d2mC1 VAL 68 HB 0.02 0.20 0.16 -0.04 2.12 2.46 2d2mC1 VAL 68 HG13 0.05 -0.01 -0.13 -0.04 0.97 0.84 2d2mC1 VAL 68 HG23 -0.01 0.02 0.05 -0.04 0.95 0.97 2d2mC1 ARG 69 H -0.01 0.44 -0.26 -0.55 8.46 8.09 2d2mC1 ARG 69 HA 0.07 -0.02 0.34 -0.75 4.34 3.97 2d2mC1 ARG 69 HB2 -0.08 0.18 0.17 -0.04 1.90 2.13 2d2mC1 ARG 69 HB3 0.04 -0.03 0.00 -0.04 1.80 1.77 2d2mC1 ARG 69 HG2 0.06 -0.05 0.03 -0.04 1.67 1.66 2d2mC1 ARG 69 HG3 0.03 0.14 0.09 -0.04 1.67 1.89 2d2mC1 ARG 69 HD2 0.11 0.01 0.03 -0.04 3.22 3.33 2d2mC1 ARG 69 HD3 0.09 -0.01 -0.01 -0.04 3.22 3.24 2d2mC1 VAL 70 H -0.08 0.54 -0.09 -0.55 8.24 8.06 2d2mC1 VAL 70 HA 0.12 0.02 0.46 -0.75 4.13 3.97 2d2mC1 VAL 70 HB 0.11 0.04 0.21 -0.04 2.12 2.44 2d2mC1 VAL 70 HG13 0.22 -0.02 -0.12 -0.04 0.97 1.02 2d2mC1 VAL 70 HG23 -0.04 0.06 0.04 -0.04 0.95 0.97 2d2mC1 VAL 71 H 0.17 0.68 0.10 -0.55 8.24 8.65 2d2mC1 VAL 71 HA 0.51 -0.03 0.36 -0.75 4.13 4.23 2d2mC1 VAL 71 HB 0.22 0.06 0.04 -0.04 2.12 2.40 2d2mC1 VAL 71 HG13 0.57 -0.03 -0.07 -0.04 0.97 1.39 2d2mC1 VAL 71 HG23 0.21 0.07 0.07 -0.04 0.95 1.26 2d2mC1 ASN 72 H 0.23 0.78 -0.37 -0.55 8.53 8.63 2d2mC1 ASN 72 HA 0.43 -0.02 0.48 -0.75 4.76 4.90 2d2mC1 ASN 72 HB2 0.23 -0.06 0.05 -0.04 2.88 3.05 2d2mC1 ASN 72 HB3 0.15 0.16 0.16 -0.04 2.79 3.22 2d2mC1 ASN 72 HD21 0.09 -0.05 -0.10 -0.04 7.03 6.93 2d2mC1 ASN 72 HD22 0.10 0.08 -0.07 -0.04 7.74 7.81 2d2mC1 GLY 73 H 0.14 0.79 0.13 -0.55 8.43 8.94 2d2mC1 GLY 73 HA2 0.06 -0.03 0.42 -0.51 4.01 3.95 2d2mC1 GLY 73 HA3 0.09 0.07 0.39 -0.51 4.01 4.04 2d2mC1 LEU 74 H 0.09 0.74 -0.15 -0.55 8.37 8.51 2d2mC1 LEU 74 HA -0.22 0.01 0.41 -0.75 4.35 3.80 2d2mC1 LEU 74 HB2 0.05 0.09 0.04 -0.04 1.64 1.78 2d2mC1 LEU 74 HB3 -0.22 0.10 -0.02 -0.04 1.64 1.45 2d2mC1 LEU 74 HG -0.36 -0.00 -0.01 -0.04 1.64 1.22 2d2mC1 LEU 74 HD13 -0.45 -0.00 -0.06 -0.04 0.93 0.38 2d2mC1 LEU 74 HD23 -0.64 -0.02 0.02 -0.04 0.89 0.21 2d2mC1 ASP 75 H 0.08 0.48 -0.20 -0.55 8.40 8.21 2d2mC1 ASP 75 HA -0.49 0.01 0.44 -0.75 4.63 3.84 2d2mC1 ASP 75 HB2 0.20 0.04 0.13 -0.04 2.71 3.04 2d2mC1 ASP 75 HB3 0.10 0.12 0.21 -0.04 2.70 3.08 2d2mC1 VAL 76 H -0.04 0.58 -0.25 -0.55 8.24 7.98 2d2mC1 VAL 76 HA -0.06 0.03 0.46 -0.75 4.13 3.81 2d2mC1 VAL 76 HB -0.01 0.14 0.13 -0.04 2.12 2.34 2d2mC1 VAL 76 HG13 -0.03 -0.03 -0.08 -0.04 0.97 0.79 2d2mC1 VAL 76 HG23 0.04 0.09 -0.01 -0.04 0.95 1.03 2d2mC1 ALA 77 H -0.16 0.40 -0.28 -0.55 8.40 7.82 2d2mC1 ALA 77 HA -0.13 0.03 0.53 -0.75 4.34 4.02 2d2mC1 ALA 77 HB3 -0.20 0.03 0.06 -0.04 1.41 1.26 2d2mC1 ILE 78 H -0.34 0.72 -0.01 -0.55 8.25 8.06 2d2mC1 ILE 78 HA -0.30 -0.01 0.36 -0.75 4.18 3.47 2d2mC1 ILE 78 HB -0.59 0.09 0.14 -0.04 1.89 1.48 2d2mC1 ILE 78 HG12 -0.55 -0.10 -0.02 -0.04 1.49 0.78 2d2mC1 ILE 78 HG13 -0.68 0.24 0.06 -0.04 1.21 0.79 2d2mC1 ILE 78 HG23 -0.26 -0.01 -0.18 -0.04 0.93 0.43 2d2mC1 ILE 78 HD13 -1.30 -0.02 -0.11 -0.04 0.88 -0.58 2d2mC1 ASN 79 H -0.17 0.38 -0.54 -0.55 8.53 7.65 2d2mC1 ASN 79 HA -0.08 0.09 0.54 -0.75 4.76 4.55 2d2mC1 ASN 79 HB2 -0.09 0.15 0.06 -0.04 2.88 2.97 2d2mC1 ASN 79 HB3 -0.06 -0.08 0.04 -0.04 2.79 2.65 2d2mC1 ASN 79 HD21 -0.10 -0.04 -0.04 -0.04 7.03 6.81 2d2mC1 ASN 79 HD22 -0.16 0.33 0.08 -0.04 7.74 7.95 2d2mC1 MET 80 H -0.12 0.42 -0.41 -0.55 8.47 7.82 2d2mC1 MET 80 HA -0.06 0.08 0.67 -0.75 4.52 4.46 2d2mC1 MET 80 HB2 -0.10 0.13 0.08 -0.04 2.15 2.23 2d2mC1 MET 80 HB3 -0.07 -0.16 0.10 -0.04 2.03 1.86 2d2mC1 MET 80 HG2 -0.06 -0.07 -0.01 -0.04 2.63 2.45 2d2mC1 MET 80 HG3 -0.08 0.53 0.19 -0.04 2.56 3.16 2d2mC1 MET 80 HE3 -0.05 -0.01 -0.05 -0.04 2.10 1.95 2d2mC1 LEU 81 H -0.12 0.32 -0.45 -0.55 8.37 7.58 2d2mC1 LEU 81 HA -0.11 0.01 0.22 -0.75 4.35 3.71 2d2mC1 LEU 81 HB2 -0.14 0.35 0.16 -0.04 1.64 1.97 2d2mC1 LEU 81 HB3 -0.09 -0.05 -0.06 -0.04 1.64 1.41 2d2mC1 LEU 81 HG -0.11 -0.07 0.06 -0.04 1.64 1.48 2d2mC1 LEU 81 HD13 -0.16 0.00 -0.01 -0.04 0.93 0.72 2d2mC1 LEU 81 HD23 -0.20 -0.02 0.01 -0.04 0.89 0.64 2d2mC1 ASN 82 H -0.06 0.11 -0.89 -0.55 8.53 7.14 2d2mC1 ASN 82 HA -0.04 0.13 0.82 -0.75 4.76 4.91 2d2mC1 ASN 82 HB2 -0.04 0.08 -0.02 -0.04 2.88 2.86 2d2mC1 ASN 82 HB3 -0.03 -0.03 0.02 -0.04 2.79 2.70 2d2mC1 ASN 82 HD21 -0.02 -0.04 -0.07 -0.04 7.03 6.85 2d2mC1 ASN 82 HD22 -0.02 0.03 -0.04 -0.04 7.74 7.67 2d2mC1 ASP 83 H -0.05 0.67 -0.03 -0.55 8.40 8.44 2d2mC1 ASP 83 HA -0.03 0.17 0.90 -0.75 4.63 4.90 2d2mC1 ASP 83 HB2 -0.03 0.04 0.01 -0.04 2.71 2.69 2d2mC1 ASP 83 HB3 -0.04 0.02 0.26 -0.04 2.70 2.90 2d2mC1 PRO 84 HA -0.06 0.06 0.28 -0.51 4.44 4.21 2d2mC1 PRO 84 HB2 -0.04 -0.08 0.08 -0.04 2.28 2.20 2d2mC1 PRO 84 HB3 -0.05 0.05 0.01 -0.04 2.02 2.00 2d2mC1 PRO 84 HG2 -0.04 0.03 0.02 -0.04 2.03 1.99 2d2mC1 PRO 84 HG3 -0.05 0.12 -0.02 -0.04 2.03 2.04 2d2mC1 PRO 84 HD2 -0.04 0.08 0.06 -0.04 3.68 3.74 2d2mC1 PRO 84 HD3 -0.04 0.23 -0.89 -0.04 3.65 2.90 2d2mC1 ALA 85 H -0.03 0.13 -0.14 -0.55 8.40 7.81 2d2mC1 ALA 85 HA -0.03 0.04 0.34 -0.75 4.34 3.93 2d2mC1 ALA 85 HB3 -0.03 0.00 0.06 -0.04 1.41 1.41 2d2mC1 VAL 86 H -0.03 0.21 -0.14 -0.55 8.24 7.72 2d2mC1 VAL 86 HA -0.03 0.01 0.43 -0.75 4.13 3.78 2d2mC1 VAL 86 HB -0.04 0.16 0.22 -0.04 2.12 2.42 2d2mC1 VAL 86 HG13 -0.04 -0.01 -0.11 -0.04 0.97 0.77 2d2mC1 VAL 86 HG23 -0.03 -0.02 0.06 -0.04 0.95 0.92 2d2mC1 LEU 87 H -0.05 0.41 -0.05 -0.55 8.37 8.13 2d2mC1 LEU 87 HA -0.07 -0.04 0.33 -0.75 4.35 3.82 2d2mC1 LEU 87 HB2 -0.08 0.01 -0.17 -0.04 1.64 1.36 2d2mC1 LEU 87 HB3 -0.07 0.10 0.06 -0.04 1.64 1.69 2d2mC1 LEU 87 HG -0.09 -0.01 -0.40 -0.04 1.64 1.10 2d2mC1 LEU 87 HD13 -0.13 0.01 -0.02 -0.04 0.93 0.75 2d2mC1 LEU 87 HD23 -0.11 0.01 -0.13 -0.04 0.89 0.61 2d2mC1 ASN 88 H -0.05 0.63 -0.21 -0.55 8.53 8.35 2d2mC1 ASN 88 HA -0.05 -0.02 0.33 -0.75 4.76 4.26 2d2mC1 ASN 88 HB2 -0.03 0.23 0.15 -0.04 2.88 3.19 2d2mC1 ASN 88 HB3 -0.03 -0.05 -0.00 -0.04 2.79 2.66 2d2mC1 ASN 88 HD21 -0.04 -0.08 -0.11 -0.04 7.03 6.76 2d2mC1 ASN 88 HD22 -0.03 0.01 -0.04 -0.04 7.74 7.63 2d2mC1 GLU 89 H -0.03 0.44 -0.06 -0.55 8.60 8.41 2d2mC1 GLU 89 HA -0.00 -0.02 0.42 -0.75 4.29 3.93 2d2mC1 GLU 89 HB2 -0.02 0.14 0.26 -0.04 2.09 2.42 2d2mC1 GLU 89 HB3 -0.03 -0.03 0.02 -0.04 1.99 1.91 2d2mC1 GLU 89 HG2 -0.02 -0.03 0.04 -0.04 2.34 2.29 2d2mC1 GLU 89 HG3 -0.00 -0.03 0.06 -0.04 2.34 2.33 2d2mC1 GLN 90 H -0.03 0.46 -0.10 -0.55 8.47 8.25 2d2mC1 GLN 90 HA 0.01 -0.03 0.42 -0.75 4.36 4.01 2d2mC1 GLN 90 HB2 -0.04 -0.04 0.05 -0.04 2.15 2.08 2d2mC1 GLN 90 HB3 -0.05 0.14 0.20 -0.04 2.02 2.27 2d2mC1 GLN 90 HG2 -0.05 -0.00 -0.12 -0.04 2.40 2.20 2d2mC1 GLN 90 HG3 -0.02 0.00 -0.28 -0.04 2.39 2.06 2d2mC1 GLN 90 HE21 0.04 -0.02 -0.01 -0.04 6.97 6.93 2d2mC1 GLN 90 HE22 0.01 0.06 -0.04 -0.04 7.69 7.69 2d2mC1 LEU 91 H -0.04 0.69 0.05 -0.55 8.37 8.52 2d2mC1 LEU 91 HA -0.04 -0.05 0.29 -0.75 4.35 3.80 2d2mC1 LEU 91 HB2 -0.07 0.06 0.05 -0.04 1.64 1.65 2d2mC1 LEU 91 HB3 -0.09 -0.06 -0.14 -0.04 1.64 1.30 2d2mC1 LEU 91 HG -0.09 0.07 -0.03 -0.04 1.64 1.55 2d2mC1 LEU 91 HD13 -0.13 -0.01 0.03 -0.04 0.93 0.78 2d2mC1 LEU 91 HD23 -0.14 -0.01 -0.03 -0.04 0.89 0.68 2d2mC1 ALA 92 H -0.01 0.81 -0.19 -0.55 8.40 8.46 2d2mC1 ALA 92 HA -0.01 0.04 0.39 -0.75 4.34 3.99 2d2mC1 ALA 92 HB3 0.01 0.01 0.14 -0.04 1.41 1.53 2d2mC1 HIS 93 H 0.12 0.68 -0.07 -0.55 8.41 8.60 2d2mC1 HIS 93 HA 0.01 -0.07 0.39 -0.75 4.63 4.22 2d2mC1 HIS 93 HB2 0.00 0.07 0.20 -0.04 3.26 3.49 2d2mC1 HIS 93 HB3 0.01 0.04 0.32 -0.04 3.20 3.52 2d2mC1 HIS 93 HD2 0.03 -0.01 -0.06 -0.04 6.97 6.89 2d2mC1 HIS 93 HE1 0.02 -0.03 -0.02 -0.04 7.75 7.67 2d2mC1 LEU 94 H 0.17 0.56 0.11 -0.55 8.37 8.67 2d2mC1 LEU 94 HA 0.13 -0.09 0.31 -0.75 4.35 3.95 2d2mC1 LEU 94 HB2 0.06 0.12 0.08 -0.04 1.64 1.85 2d2mC1 LEU 94 HB3 0.09 -0.02 -0.07 -0.04 1.64 1.60 2d2mC1 LEU 94 HG 0.14 -0.03 0.03 -0.04 1.64 1.74 2d2mC1 LEU 94 HD13 0.03 -0.02 -0.10 -0.04 0.93 0.80 2d2mC1 LEU 94 HD23 0.25 -0.02 -0.00 -0.04 0.89 1.08 2d2mC1 SER 95 H 0.03 0.67 -0.63 -0.55 8.46 7.98 2d2mC1 SER 95 HA 0.03 0.03 0.54 -0.75 4.49 4.33 2d2mC1 SER 95 HB2 -0.05 0.13 0.28 -0.04 3.95 4.26 2d2mC1 SER 95 HB3 -0.01 0.19 0.39 -0.04 3.93 4.46 2d2mC1 ALA 96 H -0.01 0.60 0.27 -0.55 8.40 8.71 2d2mC1 ALA 96 HA 0.00 -0.03 0.41 -0.75 4.34 3.96 2d2mC1 ALA 96 HB3 -0.06 -0.01 0.14 -0.04 1.41 1.44 2d2mC1 GLN 97 H -0.03 0.45 -0.53 -0.55 8.47 7.82 2d2mC1 GLN 97 HA -0.06 -0.02 0.43 -0.75 4.36 3.95 2d2mC1 GLN 97 HB2 0.03 0.27 0.07 -0.04 2.15 2.48 2d2mC1 GLN 97 HB3 -0.09 -0.08 -0.02 -0.04 2.02 1.79 2d2mC1 GLN 97 HG2 -0.14 -0.05 -0.04 -0.04 2.40 2.12 2d2mC1 GLN 97 HG3 -0.31 0.09 -0.16 -0.04 2.39 1.96 2d2mC1 GLN 97 HE21 0.09 -0.04 -0.04 -0.04 6.97 6.94 2d2mC1 GLN 97 HE22 0.00 -0.01 -0.04 -0.04 7.69 7.60 2d2mC1 HIS 98 H 0.24 0.71 0.03 -0.55 8.41 8.85 2d2mC1 HIS 98 HA 0.09 0.01 0.58 -0.75 4.63 4.56 2d2mC1 HIS 98 HB2 0.14 0.25 0.14 -0.04 3.26 3.75 2d2mC1 HIS 98 HB3 0.23 -0.09 -0.01 -0.04 3.20 3.28 2d2mC1 HIS 98 HD2 0.20 -0.08 -0.05 -0.04 6.97 7.00 2d2mC1 HIS 98 HE1 0.16 -0.08 -0.04 -0.04 7.75 7.74 2d2mC1 GLN 99 H 0.09 0.44 -0.12 -0.55 8.47 8.34 2d2mC1 GLN 99 HA 0.07 0.05 0.46 -0.75 4.36 4.19 2d2mC1 GLN 99 HB2 0.02 0.09 0.13 -0.04 2.15 2.34 2d2mC1 GLN 99 HB3 0.02 -0.07 0.05 -0.04 2.02 1.98 2d2mC1 GLN 99 HG2 0.03 -0.02 -0.08 -0.04 2.40 2.29 2d2mC1 GLN 99 HG3 0.04 0.20 -0.19 -0.04 2.39 2.40 2d2mC1 GLN 99 HE21 -0.01 -0.13 -0.01 -0.04 6.97 6.77 2d2mC1 GLN 99 HE22 -0.01 0.20 -0.17 -0.04 7.69 7.67 2d2mC1 ALA 100 H 0.01 0.47 -0.27 -0.55 8.40 8.07 2d2mC1 ALA 100 HA 0.00 -0.04 0.31 -0.75 4.34 3.85 2d2mC1 ALA 100 HB3 -0.02 0.03 0.13 -0.04 1.41 1.51 2d2mC1 ARG 101 H 0.03 0.34 -1.50 -0.55 8.46 6.78 2d2mC1 ARG 101 HA -0.02 0.05 0.94 -0.75 4.34 4.56 2d2mC1 ARG 101 HB2 -0.01 0.14 0.12 -0.04 1.90 2.11 2d2mC1 ARG 101 HB3 -0.01 -0.12 0.02 -0.04 1.80 1.65 2d2mC1 ARG 101 HG2 -0.09 -0.09 -0.00 -0.04 1.67 1.45 2d2mC1 ARG 101 HG3 -0.06 -0.03 0.04 -0.04 1.67 1.58 2d2mC1 ARG 101 HD2 -0.04 0.09 -0.38 -0.04 3.22 2.84 2d2mC1 ARG 101 HD3 -0.09 0.21 -0.06 -0.04 3.22 3.24 2d2mC1 ALA 102 H -0.01 0.12 0.07 -0.55 8.40 8.03 2d2mC1 ALA 102 HA 0.02 0.05 0.40 -0.75 4.34 4.05 2d2mC1 ALA 102 HB3 -0.00 -0.01 0.11 -0.04 1.41 1.47 2d2mC1 GLY 103 H 0.04 0.20 0.16 -0.55 8.43 8.29 2d2mC1 GLY 103 HA2 0.06 -0.08 0.33 -0.51 4.01 3.81 2d2mC1 GLY 103 HA3 0.05 0.13 0.94 -0.51 4.01 4.62 2d2mC1 VAL 104 H 0.08 0.15 -0.00 -0.55 8.24 7.92 2d2mC1 VAL 104 HA 0.63 -0.16 0.39 -0.75 4.13 4.23 2d2mC1 VAL 104 HB 0.09 -0.05 0.10 -0.04 2.12 2.22 2d2mC1 VAL 104 HG13 0.14 0.03 0.05 -0.04 0.97 1.15 2d2mC1 VAL 104 HG23 0.40 -0.03 -0.19 -0.04 0.95 1.09 2d2mC1 ALA 105 H 0.24 -0.01 0.21 -0.55 8.40 8.29 2d2mC1 ALA 105 HA 0.12 0.23 0.95 -0.75 4.34 4.88 2d2mC1 ALA 105 HB3 -0.02 0.02 0.11 -0.04 1.41 1.47 2d2mC1 ALA 106 H 0.06 0.25 0.17 -0.55 8.40 8.33 2d2mC1 ALA 106 HA 0.06 0.11 0.36 -0.75 4.34 4.11 2d2mC1 ALA 106 HB3 0.01 0.04 0.11 -0.04 1.41 1.53 2d2mC1 ALA 107 H 0.04 0.10 -0.16 -0.55 8.40 7.83 2d2mC1 ALA 107 HA 0.09 0.05 0.36 -0.75 4.34 4.08 2d2mC1 ALA 107 HB3 -0.01 0.01 0.06 -0.04 1.41 1.43 2d2mC1 HIS 108 H 0.05 0.25 -0.10 -0.55 8.41 8.07 2d2mC1 HIS 108 HA 0.12 -0.02 0.39 -0.75 4.63 4.36 2d2mC1 HIS 108 HB2 0.18 0.31 0.15 -0.04 3.26 3.86 2d2mC1 HIS 108 HB3 0.06 0.01 -0.01 -0.04 3.20 3.20 2d2mC1 HIS 108 HD2 0.12 -0.01 0.05 -0.04 6.97 7.09 2d2mC1 HIS 108 HE1 0.05 0.05 -0.08 -0.04 7.75 7.73 2d2mC1 PHE 109 H 0.54 0.63 -0.29 -0.55 8.34 8.66 2d2mC1 PHE 109 HA 0.19 0.01 0.47 -0.75 4.62 4.53 2d2mC1 PHE 109 HB2 0.08 0.23 0.08 -0.04 3.15 3.50 2d2mC1 PHE 109 HB3 0.10 -0.07 0.03 -0.04 3.06 3.08 2d2mC1 PHE 109 HD2 0.05 0.02 -0.05 -0.04 7.28 7.26 2d2mC1 PHE 109 HE2 -0.08 0.02 -0.15 -0.04 7.38 7.13 2d2mC1 PHE 109 HZ -0.58 0.08 -0.16 -0.04 7.32 6.62 2d2mC1 ASP 110 H 0.23 1.01 -0.04 -0.55 8.40 9.04 2d2mC1 ASP 110 HA 0.17 0.07 0.63 -0.75 4.63 4.75 2d2mC1 ASP 110 HB2 0.12 0.11 0.15 -0.04 2.71 3.05 2d2mC1 ASP 110 HB3 0.10 -0.05 0.04 -0.04 2.70 2.76 2d2mC1 VAL 111 H 0.16 0.29 -0.06 -0.55 8.24 8.08 2d2mC1 VAL 111 HA 0.09 0.08 0.45 -0.75 4.13 4.00 2d2mC1 VAL 111 HB 0.15 0.10 0.12 -0.04 2.12 2.45 2d2mC1 VAL 111 HG13 0.09 0.01 -0.07 -0.04 0.97 0.96 2d2mC1 VAL 111 HG23 0.16 -0.00 0.02 -0.04 0.95 1.09 2d2mC1 MET 112 H 0.12 0.50 -0.07 -0.55 8.47 8.48 2d2mC1 MET 112 HA 0.03 0.03 0.37 -0.75 4.52 4.20 2d2mC1 MET 112 HB2 0.03 0.03 0.06 -0.04 2.15 2.23 2d2mC1 MET 112 HB3 0.11 0.05 0.10 -0.04 2.03 2.26 2d2mC1 MET 112 HG2 0.16 0.02 -0.05 -0.04 2.63 2.71 2d2mC1 MET 112 HG3 0.51 -0.01 -0.19 -0.04 2.56 2.83 2d2mC1 MET 112 HE3 0.08 0.01 -0.06 -0.04 2.10 2.08 2d2mC1 ALA 113 H 0.17 0.22 -0.66 -0.55 8.40 7.59 2d2mC1 ALA 113 HA -0.22 0.01 0.41 -0.75 4.34 3.79 2d2mC1 ALA 113 HB3 0.15 0.09 0.17 -0.04 1.41 1.78 2d2mC1 GLU 114 H 0.06 0.61 -0.03 -0.55 8.60 8.69 2d2mC1 GLU 114 HA 0.03 -0.02 0.35 -0.75 4.29 3.89 2d2mC1 GLU 114 HB2 0.02 -0.02 0.02 -0.04 2.09 2.07 2d2mC1 GLU 114 HB3 0.04 -0.04 0.09 -0.04 1.99 2.04 2d2mC1 GLU 114 HG2 0.06 0.32 0.29 -0.04 2.34 2.97 2d2mC1 GLU 114 HG3 0.03 0.11 -0.03 -0.04 2.34 2.41 2d2mC1 ALA 115 H 0.02 0.28 -0.74 -0.55 8.40 7.41 2d2mC1 ALA 115 HA -0.08 0.01 0.40 -0.75 4.34 3.92 2d2mC1 ALA 115 HB3 -0.14 0.11 0.15 -0.04 1.41 1.49 2d2mC1 PHE 116 H 0.12 0.58 0.03 -0.55 8.34 8.51 2d2mC1 PHE 116 HA -0.10 -0.01 0.42 -0.75 4.62 4.17 2d2mC1 PHE 116 HB2 -0.30 0.18 0.20 -0.04 3.15 3.19 2d2mC1 PHE 116 HB3 0.17 -0.07 -0.04 -0.04 3.06 3.09 2d2mC1 PHE 116 HD2 0.16 0.16 0.05 -0.04 7.28 7.62 2d2mC1 PHE 116 HE2 0.30 -0.01 -0.04 -0.04 7.38 7.59 2d2mC1 PHE 116 HZ 0.15 -0.03 -0.07 -0.04 7.32 7.33 2d2mC1 ALA 117 H 0.05 0.61 -0.16 -0.55 8.40 8.36 2d2mC1 ALA 117 HA -0.03 -0.07 0.27 -0.75 4.34 3.75 2d2mC1 ALA 117 HB3 0.07 0.01 0.03 -0.04 1.41 1.49 2d2mC1 GLU 118 H -0.08 0.39 -0.87 -0.55 8.60 7.49 2d2mC1 GLU 118 HA -0.08 0.06 0.74 -0.75 4.29 4.25 2d2mC1 GLU 118 HB2 -0.05 -0.02 0.06 -0.04 2.09 2.04 2d2mC1 GLU 118 HB3 -0.09 0.23 0.18 -0.04 1.99 2.27 2d2mC1 GLU 118 HG2 -0.09 -0.01 -0.24 -0.04 2.34 1.96 2d2mC1 GLU 118 HG3 -0.06 -0.06 0.03 -0.04 2.34 2.21 2d2mC1 VAL 119 H -0.17 0.33 0.13 -0.55 8.24 7.98 2d2mC1 VAL 119 HA -0.16 0.10 0.55 -0.75 4.13 3.87 2d2mC1 VAL 119 HB -0.21 -0.02 0.11 -0.04 2.12 1.95 2d2mC1 VAL 119 HG13 -0.16 0.01 -0.08 -0.04 0.97 0.70 2d2mC1 VAL 119 HG23 -0.20 0.06 -0.20 -0.04 0.95 0.56 2d2mC1 MET 120 H -0.38 0.60 0.06 -0.55 8.47 8.20 2d2mC1 MET 120 HA -0.40 0.00 0.33 -0.75 4.52 3.69 2d2mC1 MET 120 HB2 -1.36 0.09 -0.00 -0.04 2.15 0.84 2d2mC1 MET 120 HB3 -1.65 -0.06 -0.10 -0.04 2.03 0.18 2d2mC1 MET 120 HG2 -0.51 0.06 -0.02 -0.04 2.63 2.13 2d2mC1 MET 120 HG3 -2.01 -0.04 -0.08 -0.04 2.56 0.39 2d2mC1 MET 120 HE3 -0.03 0.01 -0.12 -0.04 2.10 1.92 2d2mC1 PRO 121 HA -0.23 0.04 0.40 -0.51 4.44 4.15 2d2mC1 PRO 121 HB2 -0.13 0.11 -0.06 -0.04 2.28 2.16 2d2mC1 PRO 121 HB3 -0.03 -0.05 0.10 -0.04 2.02 1.99 2d2mC1 PRO 121 HG2 -0.11 0.14 0.02 -0.04 2.03 2.03 2d2mC1 PRO 121 HG3 -0.23 -0.10 -0.01 -0.04 2.03 1.65 2d2mC1 PRO 121 HD2 -0.34 0.28 -0.54 -0.04 3.68 3.03 2d2mC1 PRO 121 HD3 -0.88 0.02 -0.09 -0.04 3.65 2.66 2d2mC1 GLN 122 H -0.23 0.51 -0.74 -0.55 8.47 7.47 2d2mC1 GLN 122 HA -0.09 0.08 0.74 -0.75 4.36 4.33 2d2mC1 GLN 122 HB2 -0.12 0.10 0.05 -0.04 2.15 2.14 2d2mC1 GLN 122 HB3 -0.09 -0.11 0.13 -0.04 2.02 1.91 2d2mC1 GLN 122 HG2 -0.09 -0.08 -0.10 -0.04 2.40 2.08 2d2mC1 GLN 122 HG3 -0.14 0.22 0.06 -0.04 2.39 2.50 2d2mC1 GLN 122 HE21 -0.06 -0.09 -0.02 -0.04 6.97 6.75 2d2mC1 GLN 122 HE22 -0.08 0.15 0.01 -0.04 7.69 7.73 2d2mC1 VAL 123 H -0.19 0.66 0.05 -0.55 8.24 8.21 2d2mC1 VAL 123 HA -0.10 0.16 1.03 -0.75 4.13 4.46 2d2mC1 VAL 123 HB -0.16 0.01 0.06 -0.04 2.12 1.99 2d2mC1 VAL 123 HG13 -0.13 -0.04 0.03 -0.04 0.97 0.80 2d2mC1 VAL 123 HG23 -0.14 0.04 -0.17 -0.04 0.95 0.64 2d2mC1 SER 124 H -0.16 0.49 0.18 -0.55 8.46 8.42 2d2mC1 SER 124 HA -0.04 0.08 0.86 -0.75 4.49 4.63 2d2mC1 SER 124 HB2 0.04 0.10 0.02 -0.04 3.95 4.07 2d2mC1 SER 124 HB3 -0.03 0.08 -0.09 -0.04 3.93 3.85 2d2mC1 SER 125 H -0.02 0.10 0.09 -0.55 8.46 8.08 2d2mC1 SER 125 HA -0.00 0.12 0.53 -0.75 4.49 4.38 2d2mC1 SER 125 HB2 -0.01 -0.01 0.00 -0.04 3.95 3.89 2d2mC1 SER 125 HB3 -0.02 0.04 0.06 -0.04 3.93 3.97 2d2mC1 CYS 126 H 0.02 0.14 0.16 -0.55 8.50 8.27 2d2mC1 CYS 126 HA 0.03 0.03 0.33 -0.75 4.58 4.21 2d2mC1 CYS 126 HB2 -0.00 -0.02 0.18 -0.04 2.97 3.09 2d2mC1 CYS 126 HB3 0.00 -0.02 0.06 -0.04 2.97 2.97 2d2mC1 PHE 127 H 0.17 0.15 -0.34 -0.55 8.34 7.77 2d2mC1 PHE 127 HA -0.02 0.04 0.29 -0.75 4.62 4.18 2d2mC1 PHE 127 HB2 -0.09 0.18 -0.13 -0.04 3.15 3.07 2d2mC1 PHE 127 HB3 -0.07 -0.01 0.02 -0.04 3.06 2.96 2d2mC1 PHE 127 HD2 -0.09 0.02 -0.15 -0.04 7.28 7.03 2d2mC1 PHE 127 HE2 -0.34 0.02 -0.10 -0.04 7.38 6.92 2d2mC1 PHE 127 HZ -0.55 -0.01 -0.12 -0.04 7.32 6.61 2d2mC1 SER 128 H -0.49 0.18 0.08 -0.55 8.46 7.68 2d2mC1 SER 128 HA -0.20 0.19 0.86 -0.75 4.49 4.58 2d2mC1 SER 128 HB2 -0.10 -0.10 0.07 -0.04 3.95 3.77 2d2mC1 SER 128 HB3 -0.09 0.17 0.06 -0.04 3.93 4.02 2d2mC1 SER 129 H -0.22 0.34 -0.01 -0.55 8.46 8.02 2d2mC1 SER 129 HA -0.15 0.07 0.27 -0.75 4.49 3.93 2d2mC1 SER 129 HB2 0.13 0.04 -0.01 -0.04 3.95 4.08 2d2mC1 SER 129 HB3 0.19 0.13 0.09 -0.04 3.93 4.30 2d2mC1 ASP 130 H -0.03 0.13 -0.12 -0.55 8.40 7.84 2d2mC1 ASP 130 HA 0.04 0.08 0.33 -0.75 4.63 4.33 2d2mC1 ASP 130 HB2 -0.01 -0.04 0.06 -0.04 2.71 2.68 2d2mC1 ASP 130 HB3 0.01 0.05 -0.04 -0.04 2.70 2.68 2d2mC1 SER 131 H -0.03 0.18 -0.18 -0.55 8.46 7.88 2d2mC1 SER 131 HA 0.01 0.01 0.43 -0.75 4.49 4.19 2d2mC1 SER 131 HB2 -0.00 0.12 0.06 -0.04 3.95 4.09 2d2mC1 SER 131 HB3 0.02 0.09 0.07 -0.04 3.93 4.08 2d2mC1 TRP 132 H 0.11 0.45 -0.16 -0.55 7.97 7.83 2d2mC1 TRP 132 HA 0.07 0.03 0.47 -0.75 4.62 4.43 2d2mC1 TRP 132 HB2 0.03 -0.01 0.01 -0.04 3.23 3.21 2d2mC1 TRP 132 HB3 0.11 0.12 0.09 -0.04 3.23 3.51 2d2mC1 TRP 132 HD1 0.16 0.03 -0.27 -0.04 7.22 7.10 2d2mC1 TRP 132 HE1 -0.30 0.01 -0.13 -0.04 10.20 9.75 2d2mC1 TRP 132 HE3 0.32 -0.02 -0.03 -0.04 7.59 7.81 2d2mC1 TRP 132 HZ2 -0.10 -0.00 -0.05 -0.04 7.44 7.24 2d2mC1 TRP 132 HZ3 0.31 0.06 -0.08 -0.04 7.13 7.39 2d2mC1 TRP 132 HH2 0.02 0.04 -0.07 -0.04 7.19 7.14 2d2mC1 ASN 133 H 0.23 0.75 -0.01 -0.55 8.53 8.95 2d2mC1 ASN 133 HA 0.15 0.03 0.41 -0.75 4.76 4.59 2d2mC1 ASN 133 HB2 0.10 0.07 0.07 -0.04 2.88 3.08 2d2mC1 ASN 133 HB3 0.10 -0.02 -0.01 -0.04 2.79 2.82 2d2mC1 ASN 133 HD21 0.15 -0.00 -0.08 -0.04 7.03 7.05 2d2mC1 ASN 133 HD22 0.10 -0.02 -0.11 -0.04 7.74 7.68 2d2mC1 ARG 134 H 0.03 0.48 -0.25 -0.55 8.46 8.17 2d2mC1 ARG 134 HA -0.01 0.08 0.34 -0.75 4.34 4.01 2d2mC1 ARG 134 HB2 0.00 0.21 0.13 -0.04 1.90 2.19 2d2mC1 ARG 134 HB3 -0.03 -0.06 -0.06 -0.04 1.80 1.61 2d2mC1 ARG 134 HG2 -0.02 0.11 -0.56 -0.04 1.67 1.16 2d2mC1 ARG 134 HG3 -0.01 0.02 -0.43 -0.04 1.67 1.20 2d2mC1 ARG 134 HD2 -0.00 0.05 -0.08 -0.04 3.22 3.14 2d2mC1 ARG 134 HD3 0.01 0.00 -0.08 -0.04 3.22 3.11 2d2mC1 CYS 135 H -0.09 0.52 -0.13 -0.55 8.50 8.25 2d2mC1 CYS 135 HA -0.14 0.07 0.74 -0.75 4.58 4.49 2d2mC1 CYS 135 HB2 -0.22 0.08 0.08 -0.04 2.97 2.87 2d2mC1 CYS 135 HB3 -0.22 -0.01 0.01 -0.04 2.97 2.70 2d2mC1 PHE 136 H -0.29 0.90 0.03 -0.55 8.34 8.44 2d2mC1 PHE 136 HA -0.64 0.00 0.37 -0.75 4.62 3.61 2d2mC1 PHE 136 HB2 -1.36 0.07 0.12 -0.04 3.15 1.93 2d2mC1 PHE 136 HB3 -0.36 0.02 0.07 -0.04 3.06 2.75 2d2mC1 PHE 136 HD2 -0.63 0.01 -0.12 -0.04 7.28 6.50 2d2mC1 PHE 136 HE2 -0.68 0.02 -0.03 -0.04 7.38 6.64 2d2mC1 PHE 136 HZ -0.14 0.00 -0.08 -0.04 7.32 7.06 2d2mC1 ALA 137 H -0.05 0.32 -0.57 -0.55 8.40 7.55 2d2mC1 ALA 137 HA 0.00 -0.00 0.42 -0.75 4.34 4.01 2d2mC1 ALA 137 HB3 -0.01 0.06 0.08 -0.04 1.41 1.51 2d2mC1 ARG 138 H -0.12 0.37 -0.02 -0.55 8.46 8.13 2d2mC1 ARG 138 HA -0.11 -0.02 0.33 -0.75 4.34 3.78 2d2mC1 ARG 138 HB2 -0.11 0.01 0.25 -0.04 1.90 2.00 2d2mC1 ARG 138 HB3 -0.17 0.16 0.19 -0.04 1.80 1.94 2d2mC1 ARG 138 HG2 -0.12 0.00 0.03 -0.04 1.67 1.54 2d2mC1 ARG 138 HG3 -0.14 0.01 -0.24 -0.04 1.67 1.25 2d2mC1 ARG 138 HD2 -0.10 -0.01 0.12 -0.04 3.22 3.19 2d2mC1 ARG 138 HD3 -0.08 -0.03 0.09 -0.04 3.22 3.15 2d2mC1 ILE 139 H -0.31 0.38 -0.65 -0.55 8.25 7.13 2d2mC1 ILE 139 HA -0.23 0.04 0.53 -0.75 4.18 3.76 2d2mC1 ILE 139 HB -0.62 0.07 0.12 -0.04 1.89 1.43 2d2mC1 ILE 139 HG12 -0.28 -0.04 -0.11 -0.04 1.49 1.02 2d2mC1 ILE 139 HG13 -0.35 0.16 -0.04 -0.04 1.21 0.94 2d2mC1 ILE 139 HG23 -0.33 -0.02 -0.14 -0.04 0.93 0.40 2d2mC1 ILE 139 HD13 -0.48 -0.02 -0.12 -0.04 0.88 0.21 2d2mC1 ALA 140 H -0.48 0.69 0.19 -0.55 8.40 8.26 2d2mC1 ALA 140 HA -0.19 -0.04 0.39 -0.75 4.34 3.75 2d2mC1 ALA 140 HB3 -0.08 -0.02 0.13 -0.04 1.41 1.41 2d2mC1 ASN 141 H -0.15 0.80 -0.12 -0.55 8.53 8.51 2d2mC1 ASN 141 HA -0.15 -0.05 0.28 -0.75 4.76 4.08 2d2mC1 ASN 141 HB2 -0.11 0.13 -0.10 -0.04 2.88 2.76 2d2mC1 ASN 141 HB3 -0.09 -0.05 -0.10 -0.04 2.79 2.51 2d2mC1 ASN 141 HD21 -0.04 -0.03 -0.10 -0.04 7.03 6.82 2d2mC1 ASN 141 HD22 -0.06 0.02 -0.15 -0.04 7.74 7.51 2d2mC1 GLY 142 H -0.17 0.37 -0.40 -0.55 8.43 7.69 2d2mC1 GLY 142 HA2 -0.12 -0.03 0.33 -0.51 4.01 3.68 2d2mC1 GLY 142 HA3 -0.13 0.03 0.28 -0.51 4.01 3.68 2d2mC1 ILE 143 H -0.24 0.35 -0.15 -0.55 8.25 7.65 2d2mC1 ILE 143 HA -0.14 0.18 0.55 -0.75 4.18 4.02 2d2mC1 ILE 143 HB -0.31 -0.00 0.10 -0.04 1.89 1.64 2d2mC1 ILE 143 HG12 -0.06 0.02 -0.07 -0.04 1.49 1.34 2d2mC1 ILE 143 HG13 -0.15 0.10 -0.02 -0.04 1.21 1.09 2d2mC1 ILE 143 HG23 -0.23 -0.01 -0.28 -0.04 0.93 0.38 2d2mC1 ILE 143 HD13 -0.04 -0.03 -0.10 -0.04 0.88 0.67 2d2mC1 SER 144 H -0.65 0.68 0.04 -0.55 8.46 7.98 2d2mC1 SER 144 HA -0.62 0.05 0.37 -0.75 4.49 3.54 2d2mC1 SER 144 HB2 -0.41 -0.19 0.10 -0.04 3.95 3.42 2d2mC1 SER 144 HB3 -1.74 -0.05 0.04 -0.04 3.93 2.14 2d2mC1 ALA 145 H -0.22 0.25 -0.71 -0.55 8.40 7.18 2d2mC1 ALA 145 HA -0.10 -0.10 0.46 -0.75 4.34 3.85 2d2mC1 ALA 145 HB3 -0.09 0.07 0.05 -0.04 1.41 1.39 2d2mC1 GLY 146 H -0.05 0.07 0.18 -0.55 8.43 8.09 2d2mC1 GLY 146 HA2 -0.03 -0.06 0.34 -0.51 4.01 3.75 2d2mC1 GLY 146 HA3 -0.03 0.06 0.42 -0.51 4.01 3.95 2d2mC1 LEU 147 H -0.05 0.26 -0.48 -0.55 8.37 7.56 2d2mC1 LEU 147 HA 0.02 0.24 0.64 -0.75 4.35 4.49 2d2mC1 LEU 147 HB2 -0.02 0.19 -0.26 -0.04 1.64 1.51 2d2mC1 LEU 147 HB3 -0.08 0.13 -0.00 -0.04 1.64 1.65 2d2mC1 LEU 147 HG 0.12 -0.15 0.00 -0.04 1.64 1.57 2d2mC1 LEU 147 HD13 0.12 0.06 -0.17 -0.04 0.93 0.90 2d2mC1 LEU 147 HD23 0.21 -0.01 -0.21 -0.04 0.89 0.84