============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 18 0.840 -28.921 9.373 37.364 -99.200 -91.000 TYR 21 0.840 -28.906 7.056 30.426 -99.200 -91.000 PHE 24 1.000 -14.984 5.888 33.178 -99.200 -91.000 TYR 38 0.840 -17.409 24.200 48.374 -99.200 -91.000 TYR 48 0.840 -25.707 8.627 25.442 -99.200 -91.000 PHE 60 1.000 -21.045 24.544 36.596 -99.200 -91.000 PHE 70 1.000 -13.093 27.800 43.443 -99.200 -91.000 TYR 104 0.840 -2.519 17.473 43.791 -99.200 -91.000 HIS 109 0.900 -6.406 -0.363 40.041 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d30B1 MET 1 HA -0.01 -0.09 0.19 -0.75 4.52 3.86 2d30B1 MET 1 HB2 -0.02 -0.11 -0.01 -0.04 2.15 1.97 2d30B1 MET 1 HB3 -0.01 0.04 0.02 -0.04 2.03 2.05 2d30B1 MET 1 HG2 -0.00 0.08 -0.05 -0.04 2.63 2.62 2d30B1 MET 1 HG3 0.00 -0.03 -0.15 -0.04 2.56 2.35 2d30B1 MET 1 HE3 -0.02 0.02 -0.09 -0.04 2.10 1.96 2d30B1 ASN 2 H -0.03 0.04 0.09 -0.55 8.53 8.09 2d30B1 ASN 2 HA -0.03 0.26 0.56 -0.75 4.76 4.78 2d30B1 ASN 2 HB2 -0.07 -0.10 0.16 -0.04 2.88 2.83 2d30B1 ASN 2 HB3 -0.03 0.13 0.09 -0.04 2.79 2.94 2d30B1 ASN 2 HD21 -0.05 0.12 -0.03 -0.04 7.03 7.03 2d30B1 ASN 2 HD22 -0.08 -0.22 -0.03 -0.04 7.74 7.38 2d30B1 SER 3 H -0.18 0.22 0.15 -0.55 8.46 8.10 2d30B1 SER 3 HA -0.49 0.12 0.24 -0.75 4.49 3.61 2d30B1 SER 3 HB2 -2.01 0.05 0.04 -0.04 3.95 1.98 2d30B1 SER 3 HB3 -0.73 0.06 0.11 -0.04 3.93 3.33 2d30B1 LYS 4 H -0.15 0.05 -0.27 -0.55 8.42 7.49 2d30B1 LYS 4 HA -0.11 0.15 0.44 -0.75 4.32 4.04 2d30B1 LYS 4 HB2 -0.08 0.03 0.04 -0.04 1.87 1.82 2d30B1 LYS 4 HB3 -0.07 -0.04 0.02 -0.04 1.79 1.66 2d30B1 LYS 4 HG2 -0.05 0.02 0.02 -0.04 1.46 1.41 2d30B1 LYS 4 HG3 -0.04 0.04 -0.02 -0.04 1.46 1.40 2d30B1 LYS 4 HD2 -0.04 -0.01 -0.41 -0.04 1.69 1.18 2d30B1 LYS 4 HD3 -0.03 0.04 -0.09 -0.04 1.68 1.55 2d30B1 LYS 4 HE2 -0.03 0.03 -0.04 -0.04 2.99 2.91 2d30B1 LYS 4 HE3 -0.04 -0.07 -0.07 -0.04 2.99 2.78 2d30B1 GLN 5 H -0.08 0.12 -0.26 -0.55 8.47 7.70 2d30B1 GLN 5 HA -0.04 0.11 0.55 -0.75 4.36 4.22 2d30B1 GLN 5 HB2 -0.04 0.11 -0.02 -0.04 2.15 2.16 2d30B1 GLN 5 HB3 -0.03 0.04 0.03 -0.04 2.02 2.02 2d30B1 GLN 5 HG2 -0.04 -0.01 -0.05 -0.04 2.40 2.25 2d30B1 GLN 5 HG3 -0.05 -0.12 0.04 -0.04 2.39 2.23 2d30B1 GLN 5 HE21 -0.02 0.04 -0.01 -0.04 6.97 6.95 2d30B1 GLN 5 HE22 -0.02 0.00 -0.02 -0.04 7.69 7.60 2d30B1 LEU 6 H -0.08 0.46 -0.14 -0.55 8.37 8.07 2d30B1 LEU 6 HA -0.02 0.05 0.41 -0.75 4.35 4.03 2d30B1 LEU 6 HB2 -0.02 0.11 -0.09 -0.04 1.64 1.61 2d30B1 LEU 6 HB3 -0.05 0.03 -0.08 -0.04 1.64 1.50 2d30B1 LEU 6 HG 0.03 -0.05 -0.12 -0.04 1.64 1.46 2d30B1 LEU 6 HD13 0.01 0.00 -0.26 -0.04 0.93 0.65 2d30B1 LEU 6 HD23 0.13 0.03 -0.28 -0.04 0.89 0.73 2d30B1 ILE 7 H -0.09 0.44 -0.35 -0.55 8.25 7.70 2d30B1 ILE 7 HA -0.02 0.01 0.40 -0.75 4.18 3.82 2d30B1 ILE 7 HB -0.08 0.10 0.10 -0.04 1.89 1.98 2d30B1 ILE 7 HG12 0.00 -0.01 -0.09 -0.04 1.49 1.35 2d30B1 ILE 7 HG13 -0.07 -0.04 -0.01 -0.04 1.21 1.04 2d30B1 ILE 7 HG23 -0.03 -0.00 -0.19 -0.04 0.93 0.66 2d30B1 ILE 7 HD13 -0.08 -0.01 -0.13 -0.04 0.88 0.61 2d30B1 GLN 8 H -0.05 0.35 -0.29 -0.55 8.47 7.93 2d30B1 GLN 8 HA -0.03 0.04 0.39 -0.75 4.36 4.01 2d30B1 GLN 8 HB2 -0.03 0.09 0.13 -0.04 2.15 2.29 2d30B1 GLN 8 HB3 -0.03 0.10 0.10 -0.04 2.02 2.14 2d30B1 GLN 8 HG2 -0.02 -0.00 -0.03 -0.04 2.40 2.30 2d30B1 GLN 8 HG3 -0.03 -0.03 -0.13 -0.04 2.39 2.16 2d30B1 GLN 8 HE21 -0.03 0.01 -0.02 -0.04 6.97 6.89 2d30B1 GLN 8 HE22 -0.03 0.03 -0.00 -0.04 7.69 7.65 2d30B1 GLU 9 H -0.03 0.48 -0.22 -0.55 8.60 8.29 2d30B1 GLU 9 HA -0.02 0.02 0.44 -0.75 4.29 3.97 2d30B1 GLU 9 HB2 -0.02 0.19 0.06 -0.04 2.09 2.28 2d30B1 GLU 9 HB3 -0.02 -0.05 -0.03 -0.04 1.99 1.85 2d30B1 GLU 9 HG2 -0.03 0.17 0.05 -0.04 2.34 2.49 2d30B1 GLU 9 HG3 -0.02 -0.03 -0.07 -0.04 2.34 2.18 2d30B1 ALA 10 H -0.02 0.44 -0.42 -0.55 8.40 7.86 2d30B1 ALA 10 HA -0.02 0.03 0.21 -0.75 4.34 3.80 2d30B1 ALA 10 HB3 -0.01 0.05 -0.21 -0.04 1.41 1.19 2d30B1 ILE 11 H -0.03 0.43 -0.32 -0.55 8.25 7.78 2d30B1 ILE 11 HA -0.05 0.02 0.47 -0.75 4.18 3.87 2d30B1 ILE 11 HB -0.03 0.13 0.16 -0.04 1.89 2.11 2d30B1 ILE 11 HG12 -0.05 -0.05 -0.08 -0.04 1.49 1.26 2d30B1 ILE 11 HG13 -0.04 0.05 -0.11 -0.04 1.21 1.07 2d30B1 ILE 11 HG23 -0.04 -0.02 -0.15 -0.04 0.93 0.68 2d30B1 ILE 11 HD13 -0.04 -0.01 -0.12 -0.04 0.88 0.67 2d30B1 GLU 12 H -0.03 0.52 -0.17 -0.55 8.60 8.38 2d30B1 GLU 12 HA -0.02 0.05 0.54 -0.75 4.29 4.10 2d30B1 GLU 12 HB2 -0.02 0.11 0.15 -0.04 2.09 2.30 2d30B1 GLU 12 HB3 -0.02 -0.04 0.02 -0.04 1.99 1.91 2d30B1 GLU 12 HG2 -0.02 0.33 0.03 -0.04 2.34 2.64 2d30B1 GLU 12 HG3 -0.02 -0.06 -0.04 -0.04 2.34 2.18 2d30B1 ALA 13 H -0.02 0.66 0.01 -0.55 8.40 8.51 2d30B1 ALA 13 HA -0.01 0.02 0.38 -0.75 4.34 3.97 2d30B1 ALA 13 HB3 -0.01 -0.01 0.17 -0.04 1.41 1.52 2d30B1 ARG 14 H -0.03 0.41 -0.43 -0.55 8.46 7.85 2d30B1 ARG 14 HA -0.04 0.08 0.23 -0.75 4.34 3.86 2d30B1 ARG 14 HB2 -0.06 0.01 0.02 -0.04 1.90 1.83 2d30B1 ARG 14 HB3 -0.06 0.24 0.01 -0.04 1.80 1.95 2d30B1 ARG 14 HG2 -0.09 0.01 -0.39 -0.04 1.67 1.17 2d30B1 ARG 14 HG3 -0.11 -0.16 -0.41 -0.04 1.67 0.95 2d30B1 ARG 14 HD2 -0.11 0.06 -0.09 -0.04 3.22 3.03 2d30B1 ARG 14 HD3 -0.10 0.00 -0.11 -0.04 3.22 2.97 2d30B1 LYS 15 H -0.03 0.36 -0.34 -0.55 8.42 7.86 2d30B1 LYS 15 HA -0.03 0.01 0.42 -0.75 4.32 3.96 2d30B1 LYS 15 HB2 -0.02 0.12 0.01 -0.04 1.87 1.95 2d30B1 LYS 15 HB3 -0.02 -0.06 0.10 -0.04 1.79 1.76 2d30B1 LYS 15 HG2 -0.03 -0.07 0.06 -0.04 1.46 1.38 2d30B1 LYS 15 HG3 -0.03 0.20 0.19 -0.04 1.46 1.78 2d30B1 LYS 15 HD2 -0.02 -0.01 0.06 -0.04 1.69 1.68 2d30B1 LYS 15 HD3 -0.02 -0.05 0.03 -0.04 1.68 1.59 2d30B1 LYS 15 HE2 -0.03 -0.05 -0.01 -0.04 2.99 2.86 2d30B1 LYS 15 HE3 -0.03 0.12 -0.07 -0.04 2.99 2.97 2d30B1 GLN 16 H -0.01 0.35 -0.55 -0.55 8.47 7.71 2d30B1 GLN 16 HA 0.01 0.10 0.56 -0.75 4.36 4.28 2d30B1 GLN 16 HB2 0.00 0.10 0.06 -0.04 2.15 2.27 2d30B1 GLN 16 HB3 0.01 -0.04 -0.02 -0.04 2.02 1.93 2d30B1 GLN 16 HG2 0.01 -0.05 -0.00 -0.04 2.40 2.32 2d30B1 GLN 16 HG3 0.02 -0.02 0.07 -0.04 2.39 2.41 2d30B1 GLN 16 HE21 0.00 -0.03 -0.04 -0.04 6.97 6.86 2d30B1 GLN 16 HE22 0.01 -0.02 -0.00 -0.04 7.69 7.64 2d30B1 ALA 17 H -0.01 0.36 -0.25 -0.55 8.40 7.95 2d30B1 ALA 17 HA 0.04 0.03 0.36 -0.75 4.34 4.02 2d30B1 ALA 17 HB3 -0.02 -0.01 0.12 -0.04 1.41 1.46 2d30B1 TYR 18 H 0.14 0.55 0.31 -0.55 8.29 8.73 2d30B1 TYR 18 HA -0.00 0.16 0.89 -0.75 4.56 4.85 2d30B1 TYR 18 HB2 0.01 0.13 0.10 -0.04 3.06 3.26 2d30B1 TYR 18 HB3 0.03 -0.06 0.34 -0.04 2.98 3.25 2d30B1 TYR 18 HD2 0.04 -0.03 0.08 -0.04 7.15 7.19 2d30B1 TYR 18 HE2 0.07 0.04 -0.03 -0.04 6.85 6.89 2d30B1 VAL 19 H -0.27 0.28 -0.04 -0.55 8.24 7.66 2d30B1 VAL 19 HA -0.13 0.09 0.87 -0.75 4.13 4.20 2d30B1 VAL 19 HB -0.03 -0.27 0.02 -0.04 2.12 1.80 2d30B1 VAL 19 HG13 0.01 0.07 -0.37 -0.04 0.97 0.64 2d30B1 VAL 19 HG23 -0.07 0.06 -0.33 -0.04 0.95 0.57 2d30B1 PRO 20 HA -0.27 0.18 0.53 -0.51 4.44 4.37 2d30B1 PRO 20 HB2 -0.83 0.04 -0.07 -0.04 2.28 1.37 2d30B1 PRO 20 HB3 -0.37 0.08 0.08 -0.04 2.02 1.77 2d30B1 PRO 20 HG2 -0.60 0.05 -0.03 -0.04 2.03 1.41 2d30B1 PRO 20 HG3 -0.65 0.09 0.01 -0.04 2.03 1.43 2d30B1 PRO 20 HD2 -0.43 0.06 0.03 -0.04 3.68 3.29 2d30B1 PRO 20 HD3 -1.08 0.11 -0.19 -0.04 3.65 2.45 2d30B1 TYR 21 H -0.14 -0.01 -0.24 -0.55 8.29 7.36 2d30B1 TYR 21 HA 0.00 0.23 0.66 -0.75 4.56 4.70 2d30B1 TYR 21 HB2 -0.18 -0.06 0.02 -0.04 3.06 2.81 2d30B1 TYR 21 HB3 0.02 0.06 0.03 -0.04 2.98 3.05 2d30B1 TYR 21 HD2 0.05 0.00 -0.07 -0.04 7.15 7.09 2d30B1 TYR 21 HE2 0.08 0.04 -0.19 -0.04 6.85 6.74 2d30B1 SER 22 H 0.01 -0.07 -0.04 -0.55 8.46 7.81 2d30B1 SER 22 HA 0.00 0.26 0.84 -0.75 4.49 4.84 2d30B1 SER 22 HB2 -0.00 0.07 0.08 -0.04 3.95 4.05 2d30B1 SER 22 HB3 -0.06 -0.01 0.03 -0.04 3.93 3.84 2d30B1 LYS 23 H -0.03 0.16 -0.10 -0.55 8.42 7.89 2d30B1 LYS 23 HA -0.04 0.18 0.31 -0.75 4.32 4.02 2d30B1 LYS 23 HB2 0.02 0.18 -0.09 -0.04 1.87 1.94 2d30B1 LYS 23 HB3 -0.01 -0.04 0.17 -0.04 1.79 1.87 2d30B1 LYS 23 HG2 -0.05 -0.03 -0.02 -0.04 1.46 1.32 2d30B1 LYS 23 HG3 -0.07 0.00 -0.18 -0.04 1.46 1.17 2d30B1 LYS 23 HD2 -0.00 0.03 -0.41 -0.04 1.69 1.26 2d30B1 LYS 23 HD3 -0.01 -0.03 -0.11 -0.04 1.68 1.49 2d30B1 LYS 23 HE2 -0.05 -0.06 -0.02 -0.04 2.99 2.82 2d30B1 LYS 23 HE3 -0.05 0.25 -0.05 -0.04 2.99 3.10 2d30B1 PHE 24 H 0.13 -0.08 -0.53 -0.55 8.34 7.31 2d30B1 PHE 24 HA -0.03 0.19 0.73 -0.75 4.62 4.75 2d30B1 PHE 24 HB2 -0.03 0.13 -0.08 -0.04 3.15 3.13 2d30B1 PHE 24 HB3 -0.03 -0.11 0.07 -0.04 3.06 2.95 2d30B1 PHE 24 HD2 -0.02 -0.01 -0.08 -0.04 7.28 7.13 2d30B1 PHE 24 HE2 -0.01 0.03 -0.10 -0.04 7.38 7.26 2d30B1 PHE 24 HZ -0.01 -0.03 -0.18 -0.04 7.32 7.05 2d30B1 GLN 25 H -0.30 0.24 0.13 -0.55 8.47 7.99 2d30B1 GLN 25 HA -0.11 0.01 0.55 -0.75 4.36 4.05 2d30B1 GLN 25 HB2 -0.19 -0.06 0.15 -0.04 2.15 2.01 2d30B1 GLN 25 HB3 -0.12 0.18 -0.03 -0.04 2.02 2.02 2d30B1 GLN 25 HG2 -0.07 0.00 -0.07 -0.04 2.40 2.22 2d30B1 GLN 25 HG3 -0.10 -0.00 -0.06 -0.04 2.39 2.19 2d30B1 GLN 25 HE21 -0.04 0.02 0.03 -0.04 6.97 6.93 2d30B1 GLN 25 HE22 -0.04 0.07 -0.03 -0.04 7.69 7.65 2d30B1 VAL 26 H -0.08 0.08 0.32 -0.55 8.24 8.02 2d30B1 VAL 26 HA -0.14 0.37 1.08 -0.75 4.13 4.69 2d30B1 VAL 26 HB -0.00 -0.22 0.16 -0.04 2.12 2.01 2d30B1 VAL 26 HG13 -0.00 0.02 -0.04 -0.04 0.97 0.90 2d30B1 VAL 26 HG23 0.04 0.03 -0.13 -0.04 0.95 0.85 2d30B1 GLY 27 H -0.06 0.60 0.42 -0.55 8.43 8.85 2d30B1 GLY 27 HA2 -0.03 0.24 0.99 -0.51 4.01 4.70 2d30B1 GLY 27 HA3 -0.04 0.18 0.45 -0.51 4.01 4.09 2d30B1 ALA 28 H -0.02 0.65 0.42 -0.55 8.40 8.90 2d30B1 ALA 28 HA -0.01 0.30 0.84 -0.75 4.34 4.71 2d30B1 ALA 28 HB3 -0.03 -0.02 -0.09 -0.04 1.41 1.22 2d30B1 ALA 29 H -0.00 0.45 0.29 -0.55 8.40 8.59 2d30B1 ALA 29 HA 0.00 0.31 0.82 -0.75 4.34 4.72 2d30B1 ALA 29 HB3 -0.00 0.00 -0.14 -0.04 1.41 1.23 2d30B1 LEU 30 H 0.03 0.66 0.31 -0.55 8.37 8.82 2d30B1 LEU 30 HA -0.02 0.22 0.99 -0.75 4.35 4.79 2d30B1 LEU 30 HB2 -0.12 -0.05 -0.04 -0.04 1.64 1.39 2d30B1 LEU 30 HB3 -0.01 -0.02 0.14 -0.04 1.64 1.71 2d30B1 LEU 30 HG -0.26 0.01 -0.21 -0.04 1.64 1.14 2d30B1 LEU 30 HD13 -0.29 0.03 -0.08 -0.04 0.93 0.55 2d30B1 LEU 30 HD23 -0.78 -0.01 -0.19 -0.04 0.89 -0.13 2d30B1 LEU 31 H 0.06 0.73 0.38 -0.55 8.37 8.98 2d30B1 LEU 31 HA 0.06 0.34 0.92 -0.75 4.35 4.92 2d30B1 LEU 31 HB2 0.05 -0.03 -0.08 -0.04 1.64 1.54 2d30B1 LEU 31 HB3 0.08 -0.14 0.16 -0.04 1.64 1.71 2d30B1 LEU 31 HG 0.07 0.11 -0.11 -0.04 1.64 1.66 2d30B1 LEU 31 HD13 0.02 0.01 -0.17 -0.04 0.93 0.74 2d30B1 LEU 31 HD23 0.05 -0.01 -0.07 -0.04 0.89 0.82 2d30B1 THR 32 H 0.13 0.53 0.24 -0.55 8.28 8.62 2d30B1 THR 32 HA 0.31 0.22 0.87 -0.75 4.39 5.03 2d30B1 THR 32 HB 0.16 -0.00 0.21 -0.04 4.32 4.65 2d30B1 THR 32 HG23 0.44 0.07 -0.07 -0.04 1.22 1.62 2d30B1 GLN 33 H 0.06 0.61 0.26 -0.55 8.47 8.86 2d30B1 GLN 33 HA 0.05 0.10 0.54 -0.75 4.36 4.29 2d30B1 GLN 33 HB2 0.01 -0.00 0.05 -0.04 2.15 2.17 2d30B1 GLN 33 HB3 0.01 -0.02 0.09 -0.04 2.02 2.06 2d30B1 GLN 33 HG2 0.00 -0.00 -0.02 -0.04 2.40 2.34 2d30B1 GLN 33 HG3 0.02 0.03 -0.02 -0.04 2.39 2.37 2d30B1 GLN 33 HE21 0.01 -0.00 0.01 -0.04 6.97 6.95 2d30B1 GLN 33 HE22 0.01 0.00 0.01 -0.04 7.69 7.67 2d30B1 ASP 34 H 0.05 0.02 -0.20 -0.55 8.40 7.72 2d30B1 ASP 34 HA 0.02 0.19 0.66 -0.75 4.63 4.74 2d30B1 ASP 34 HB2 0.04 -0.07 0.05 -0.04 2.71 2.69 2d30B1 ASP 34 HB3 0.02 0.04 0.11 -0.04 2.70 2.83 2d30B1 GLY 35 H 0.04 0.37 -0.38 -0.55 8.43 7.92 2d30B1 GLY 35 HA2 0.02 0.09 0.24 -0.51 4.01 3.85 2d30B1 GLY 35 HA3 0.01 0.15 0.49 -0.51 4.01 4.15 2d30B1 LYS 36 H 0.01 -0.04 -0.14 -0.55 8.42 7.70 2d30B1 LYS 36 HA -0.09 0.14 0.62 -0.75 4.32 4.24 2d30B1 LYS 36 HB2 -0.05 0.03 0.01 -0.04 1.87 1.82 2d30B1 LYS 36 HB3 -0.06 -0.09 0.03 -0.04 1.79 1.63 2d30B1 LYS 36 HG2 -0.62 0.09 -0.19 -0.04 1.46 0.71 2d30B1 LYS 36 HG3 -0.21 0.01 0.06 -0.04 1.46 1.28 2d30B1 LYS 36 HD2 -0.05 -0.01 -0.02 -0.04 1.69 1.57 2d30B1 LYS 36 HD3 -0.09 -0.03 -0.07 -0.04 1.68 1.46 2d30B1 LYS 36 HE2 -0.40 0.05 -0.03 -0.04 2.99 2.57 2d30B1 LYS 36 HE3 -0.10 -0.01 0.00 -0.04 2.99 2.83 2d30B1 VAL 37 H -0.18 0.18 0.21 -0.55 8.24 7.90 2d30B1 VAL 37 HA -0.06 0.41 1.15 -0.75 4.13 4.87 2d30B1 VAL 37 HB -0.08 -0.03 0.09 -0.04 2.12 2.05 2d30B1 VAL 37 HG13 -0.02 -0.03 -0.23 -0.04 0.97 0.65 2d30B1 VAL 37 HG23 -0.03 0.01 -0.13 -0.04 0.95 0.76 2d30B1 TYR 38 H 0.07 0.71 0.33 -0.55 8.29 8.84 2d30B1 TYR 38 HA -0.01 0.15 0.94 -0.75 4.56 4.88 2d30B1 TYR 38 HB2 -0.07 -0.06 0.12 -0.04 3.06 3.01 2d30B1 TYR 38 HB3 -0.03 0.10 0.00 -0.04 2.98 3.01 2d30B1 TYR 38 HD2 0.01 0.01 -0.11 -0.04 7.15 7.03 2d30B1 TYR 38 HE2 0.08 -0.02 -0.09 -0.04 6.85 6.77 2d30B1 ARG 39 H 0.06 0.18 0.13 -0.55 8.46 8.29 2d30B1 ARG 39 HA 0.01 0.27 0.83 -0.75 4.34 4.70 2d30B1 ARG 39 HB2 0.02 -0.01 0.13 -0.04 1.90 2.00 2d30B1 ARG 39 HB3 0.01 0.03 0.04 -0.04 1.80 1.83 2d30B1 ARG 39 HG2 -0.01 0.05 -0.02 -0.04 1.67 1.65 2d30B1 ARG 39 HG3 -0.01 -0.04 -0.06 -0.04 1.67 1.52 2d30B1 ARG 39 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.16 2d30B1 ARG 39 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.14 2d30B1 GLY 40 H -0.00 0.55 0.39 -0.55 8.43 8.82 2d30B1 GLY 40 HA2 0.00 0.14 0.63 -0.51 4.01 4.28 2d30B1 GLY 40 HA3 -0.02 -0.01 0.32 -0.51 4.01 3.79 2d30B1 CYS 41 H 0.00 0.25 0.17 -0.55 8.50 8.38 2d30B1 CYS 41 HA -0.01 0.16 0.81 -0.75 4.58 4.78 2d30B1 CYS 41 HB2 0.01 -0.01 0.22 -0.04 2.97 3.14 2d30B1 CYS 41 HB3 -0.00 0.22 -0.05 -0.04 2.97 3.10 2d30B1 ASN 42 H 0.01 0.27 0.29 -0.55 8.53 8.56 2d30B1 ASN 42 HA 0.03 0.22 0.72 -0.75 4.76 4.98 2d30B1 ASN 42 HB2 0.05 0.09 0.08 -0.04 2.88 3.05 2d30B1 ASN 42 HB3 0.03 -0.32 0.20 -0.04 2.79 2.66 2d30B1 ASN 42 HD21 0.06 0.50 0.18 -0.04 7.03 7.73 2d30B1 ASN 42 HD22 0.07 -0.05 0.00 -0.04 7.74 7.72 2d30B1 VAL 43 H 0.07 0.74 0.37 -0.55 8.24 8.87 2d30B1 VAL 43 HA 0.22 0.16 0.95 -0.75 4.13 4.71 2d30B1 VAL 43 HB 0.09 -0.05 0.21 -0.04 2.12 2.33 2d30B1 VAL 43 HG13 0.10 0.02 -0.01 -0.04 0.97 1.03 2d30B1 VAL 43 HG23 0.08 0.02 -0.17 -0.04 0.95 0.84 2d30B1 GLU 44 H 0.28 0.65 0.32 -0.55 8.60 9.30 2d30B1 GLU 44 HA 0.11 0.05 0.72 -0.75 4.29 4.42 2d30B1 GLU 44 HB2 0.17 -0.01 0.16 -0.04 2.09 2.37 2d30B1 GLU 44 HB3 0.20 0.02 0.10 -0.04 1.99 2.28 2d30B1 GLU 44 HG2 0.02 0.03 0.01 -0.04 2.34 2.35 2d30B1 GLU 44 HG3 0.06 0.07 -0.02 -0.04 2.34 2.41 2d30B1 ASN 45 H 0.05 0.24 0.12 -0.55 8.53 8.39 2d30B1 ASN 45 HA 0.17 0.16 0.57 -0.75 4.76 4.90 2d30B1 ASN 45 HB2 0.07 0.16 -0.26 -0.04 2.88 2.82 2d30B1 ASN 45 HB3 0.03 0.15 -0.12 -0.04 2.79 2.82 2d30B1 ASN 45 HD21 0.05 -0.01 0.04 -0.04 7.03 7.07 2d30B1 ASN 45 HD22 0.07 0.13 0.01 -0.04 7.74 7.90 2d30B1 ALA 46 H -0.03 0.21 0.07 -0.55 8.40 8.10 2d30B1 ALA 46 HA -1.12 0.09 0.50 -0.75 4.34 3.06 2d30B1 ALA 46 HB3 0.01 0.02 0.06 -0.04 1.41 1.47 2d30B1 SER 47 H -0.05 0.07 -0.23 -0.55 8.46 7.71 2d30B1 SER 47 HA -0.09 0.14 0.73 -0.75 4.49 4.51 2d30B1 SER 47 HB2 -0.03 0.05 0.06 -0.04 3.95 3.98 2d30B1 SER 47 HB3 -0.00 -0.00 0.13 -0.04 3.93 4.02 2d30B1 TYR 48 H -0.02 0.25 0.01 -0.55 8.29 7.97 2d30B1 TYR 48 HA -0.09 0.13 0.10 -0.75 4.56 3.95 2d30B1 TYR 48 HB2 -0.05 -0.02 0.11 -0.04 3.06 3.06 2d30B1 TYR 48 HB3 -0.03 0.01 -0.01 -0.04 2.98 2.91 2d30B1 TYR 48 HD2 -0.14 0.02 -0.06 -0.04 7.15 6.93 2d30B1 TYR 48 HE2 -0.17 -0.00 0.03 -0.04 6.85 6.67 2d30B1 GLY 49 H 0.07 0.07 -0.17 -0.55 8.43 7.85 2d30B1 GLY 49 HA2 0.05 0.05 0.44 -0.51 4.01 4.04 2d30B1 GLY 49 HA3 0.04 0.02 0.28 -0.51 4.01 3.84 2d30B1 LEU 50 H 0.05 0.47 -0.36 -0.55 8.37 7.99 2d30B1 LEU 50 HA 0.04 0.17 0.76 -0.75 4.35 4.57 2d30B1 LEU 50 HB2 0.04 0.03 0.04 -0.04 1.64 1.71 2d30B1 LEU 50 HB3 0.04 -0.01 0.11 -0.04 1.64 1.74 2d30B1 LEU 50 HG 0.02 -0.10 -0.18 -0.04 1.64 1.33 2d30B1 LEU 50 HD13 0.02 -0.02 0.00 -0.04 0.93 0.89 2d30B1 LEU 50 HD23 0.02 0.02 -0.04 -0.04 0.89 0.86 2d30B1 CYS 51 H 0.04 0.46 -0.08 -0.55 8.50 8.37 2d30B1 CYS 51 HA 0.06 0.10 0.61 -0.75 4.58 4.60 2d30B1 CYS 51 HB2 0.01 0.08 0.14 -0.04 2.97 3.16 2d30B1 CYS 51 HB3 0.02 -0.06 -0.03 -0.04 2.97 2.86 2d30B1 ASN 52 H 0.07 0.74 0.37 -0.55 8.53 9.17 2d30B1 ASN 52 HA 0.05 0.15 1.01 -0.75 4.76 5.21 2d30B1 ASN 52 HB2 0.08 0.14 -0.02 -0.04 2.88 3.05 2d30B1 ASN 52 HB3 0.07 0.01 0.16 -0.04 2.79 2.99 2d30B1 ASN 52 HD21 0.02 -0.11 -0.18 -0.04 7.03 6.73 2d30B1 ASN 52 HD22 0.05 0.03 -0.17 -0.04 7.74 7.61 2d30B1 CYS 53 H 0.01 0.15 0.12 -0.55 8.50 8.23 2d30B1 CYS 53 HA 0.02 0.11 0.41 -0.75 4.58 4.37 2d30B1 CYS 53 HB2 -0.03 -0.06 0.07 -0.04 2.97 2.91 2d30B1 CYS 53 HB3 -0.01 -0.05 0.01 -0.04 2.97 2.88 2d30B1 ALA 54 H -0.00 0.18 -0.01 -0.55 8.40 8.02 2d30B1 ALA 54 HA -0.02 0.20 -0.23 -0.75 4.34 3.54 2d30B1 ALA 54 HB3 -0.02 0.06 -0.30 -0.04 1.41 1.11 2d30B1 GLU 55 H -0.06 0.02 -0.43 -0.55 8.60 7.59 2d30B1 GLU 55 HA -0.09 0.12 0.19 -0.75 4.29 3.76 2d30B1 GLU 55 HB2 -0.08 -0.09 -0.02 -0.04 2.09 1.86 2d30B1 GLU 55 HB3 -0.09 0.11 -0.08 -0.04 1.99 1.88 2d30B1 GLU 55 HG2 -0.04 0.09 -0.08 -0.04 2.34 2.26 2d30B1 GLU 55 HG3 -0.04 0.06 -0.10 -0.04 2.34 2.22 2d30B1 ARG 56 H -0.15 0.04 -0.25 -0.55 8.46 7.54 2d30B1 ARG 56 HA -0.58 0.08 0.36 -0.75 4.34 3.45 2d30B1 ARG 56 HB2 -0.17 -0.00 0.08 -0.04 1.90 1.77 2d30B1 ARG 56 HB3 -0.59 0.08 -0.04 -0.04 1.80 1.21 2d30B1 ARG 56 HG2 -0.35 0.06 -0.02 -0.04 1.67 1.32 2d30B1 ARG 56 HG3 -0.16 -0.13 -0.02 -0.04 1.67 1.32 2d30B1 ARG 56 HD2 0.08 0.08 -0.03 -0.04 3.22 3.30 2d30B1 ARG 56 HD3 0.00 0.07 -0.06 -0.04 3.22 3.19 2d30B1 THR 57 H -0.13 0.45 -0.19 -0.55 8.28 7.86 2d30B1 THR 57 HA -0.00 0.04 0.44 -0.75 4.39 4.11 2d30B1 THR 57 HB -0.03 -0.02 0.12 -0.04 4.32 4.35 2d30B1 THR 57 HG23 0.02 0.01 -0.02 -0.04 1.22 1.18 2d30B1 ALA 58 H -0.10 0.50 -0.21 -0.55 8.40 8.05 2d30B1 ALA 58 HA -0.03 0.12 0.10 -0.75 4.34 3.77 2d30B1 ALA 58 HB3 -0.07 0.03 -0.11 -0.04 1.41 1.21 2d30B1 LEU 59 H -0.26 0.45 -0.25 -0.55 8.37 7.76 2d30B1 LEU 59 HA -0.34 0.02 0.35 -0.75 4.35 3.63 2d30B1 LEU 59 HB2 -0.41 0.02 0.09 -0.04 1.64 1.30 2d30B1 LEU 59 HB3 -0.16 0.00 -0.08 -0.04 1.64 1.36 2d30B1 LEU 59 HG -0.26 0.02 -0.05 -0.04 1.64 1.32 2d30B1 LEU 59 HD13 -0.16 -0.02 -0.22 -0.04 0.93 0.49 2d30B1 LEU 59 HD23 -0.36 -0.00 -0.10 -0.04 0.89 0.38 2d30B1 PHE 60 H -0.29 0.69 -0.06 -0.55 8.34 8.13 2d30B1 PHE 60 HA -0.04 0.02 0.39 -0.75 4.62 4.24 2d30B1 PHE 60 HB2 -0.03 0.08 0.12 -0.04 3.15 3.29 2d30B1 PHE 60 HB3 -0.02 -0.04 0.02 -0.04 3.06 2.97 2d30B1 PHE 60 HD2 -0.01 -0.02 -0.10 -0.04 7.28 7.11 2d30B1 PHE 60 HE2 -0.00 -0.02 -0.06 -0.04 7.38 7.26 2d30B1 PHE 60 HZ -0.00 -0.03 -0.03 -0.04 7.32 7.22 2d30B1 LYS 61 H 0.00 0.56 -0.16 -0.55 8.42 8.27 2d30B1 LYS 61 HA -0.00 0.00 0.48 -0.75 4.32 4.05 2d30B1 LYS 61 HB2 0.02 -0.02 0.09 -0.04 1.87 1.92 2d30B1 LYS 61 HB3 -0.03 0.14 0.10 -0.04 1.79 1.95 2d30B1 LYS 61 HG2 0.02 -0.02 -0.22 -0.04 1.46 1.20 2d30B1 LYS 61 HG3 0.06 -0.04 0.02 -0.04 1.46 1.46 2d30B1 LYS 61 HD2 0.24 -0.04 0.01 -0.04 1.69 1.86 2d30B1 LYS 61 HD3 0.19 -0.05 0.01 -0.04 1.68 1.79 2d30B1 LYS 61 HE2 0.06 -0.06 0.02 -0.04 2.99 2.96 2d30B1 LYS 61 HE3 0.06 0.10 0.03 -0.04 2.99 3.14 2d30B1 ALA 62 H -0.31 0.46 -0.19 -0.55 8.40 7.82 2d30B1 ALA 62 HA -1.22 -0.01 0.48 -0.75 4.34 2.83 2d30B1 ALA 62 HB3 -0.37 0.02 0.04 -0.04 1.41 1.06 2d30B1 VAL 63 H 0.00 0.59 0.00 -0.55 8.24 8.29 2d30B1 VAL 63 HA 0.07 0.12 0.52 -0.75 4.13 4.09 2d30B1 VAL 63 HB 0.10 0.06 0.16 -0.04 2.12 2.40 2d30B1 VAL 63 HG13 0.04 -0.02 -0.10 -0.04 0.97 0.85 2d30B1 VAL 63 HG23 0.17 0.04 0.06 -0.04 0.95 1.17 2d30B1 SER 64 H 0.00 0.61 -0.14 -0.55 8.46 8.39 2d30B1 SER 64 HA 0.00 -0.01 0.35 -0.75 4.49 4.08 2d30B1 SER 64 HB2 0.00 -0.09 0.12 -0.04 3.95 3.95 2d30B1 SER 64 HB3 0.01 0.10 0.14 -0.04 3.93 4.15 2d30B1 GLU 65 H -0.05 0.34 -0.49 -0.55 8.60 7.86 2d30B1 GLU 65 HA 0.03 0.15 0.92 -0.75 4.29 4.64 2d30B1 GLU 65 HB2 0.08 -0.01 0.06 -0.04 2.09 2.18 2d30B1 GLU 65 HB3 0.11 -0.08 0.16 -0.04 1.99 2.15 2d30B1 GLU 65 HG2 0.00 0.26 0.01 -0.04 2.34 2.57 2d30B1 GLU 65 HG3 0.22 -0.08 0.00 -0.04 2.34 2.44 2d30B1 GLY 66 H 0.01 0.62 -0.15 -0.55 8.43 8.36 2d30B1 GLY 66 HA2 0.02 0.03 0.28 -0.51 4.01 3.83 2d30B1 GLY 66 HA3 0.02 0.05 0.49 -0.51 4.01 4.06 2d30B1 ASP 67 H 0.04 0.43 -0.08 -0.55 8.40 8.25 2d30B1 ASP 67 HA 0.04 0.02 0.81 -0.75 4.63 4.75 2d30B1 ASP 67 HB2 0.13 0.14 0.08 -0.04 2.71 3.02 2d30B1 ASP 67 HB3 0.32 -0.08 -0.11 -0.04 2.70 2.79 2d30B1 LYS 68 H -0.13 0.03 0.18 -0.55 8.42 7.95 2d30B1 LYS 68 HA -0.42 0.25 0.87 -0.75 4.32 4.27 2d30B1 LYS 68 HB2 -0.12 -0.00 0.01 -0.04 1.87 1.72 2d30B1 LYS 68 HB3 -0.17 0.01 0.06 -0.04 1.79 1.65 2d30B1 LYS 68 HG2 -0.05 0.01 -0.01 -0.04 1.46 1.37 2d30B1 LYS 68 HG3 -0.03 0.09 -0.40 -0.04 1.46 1.08 2d30B1 LYS 68 HD2 -0.03 0.08 -0.12 -0.04 1.69 1.58 2d30B1 LYS 68 HD3 -0.04 -0.04 -0.04 -0.04 1.68 1.52 2d30B1 LYS 68 HE2 0.00 0.01 -0.04 -0.04 2.99 2.91 2d30B1 LYS 68 HE3 -0.00 0.02 -0.05 -0.04 2.99 2.92 2d30B1 GLU 69 H -0.32 0.02 0.11 -0.55 8.60 7.87 2d30B1 GLU 69 HA -0.34 0.28 0.98 -0.75 4.29 4.45 2d30B1 GLU 69 HB2 -0.09 -0.14 0.24 -0.04 2.09 2.06 2d30B1 GLU 69 HB3 -0.09 0.06 0.07 -0.04 1.99 1.98 2d30B1 GLU 69 HG2 -0.08 0.07 -0.01 -0.04 2.34 2.27 2d30B1 GLU 69 HG3 -0.14 -0.03 -0.18 -0.04 2.34 1.95 2d30B1 PHE 70 H -0.22 0.32 0.18 -0.55 8.34 8.06 2d30B1 PHE 70 HA 0.04 0.10 1.03 -0.75 4.62 5.04 2d30B1 PHE 70 HB2 0.01 -0.00 0.04 -0.04 3.15 3.16 2d30B1 PHE 70 HB3 0.03 0.06 -0.05 -0.04 3.06 3.06 2d30B1 PHE 70 HD2 0.04 0.03 -0.27 -0.04 7.28 7.04 2d30B1 PHE 70 HE2 0.01 0.00 -0.22 -0.04 7.38 7.13 2d30B1 PHE 70 HZ -0.04 0.18 -0.12 -0.04 7.32 7.30 2d30B1 VAL 71 H 0.17 0.49 0.24 -0.55 8.24 8.59 2d30B1 VAL 71 HA 0.07 0.12 0.80 -0.75 4.13 4.37 2d30B1 VAL 71 HB 0.06 -0.01 0.02 -0.04 2.12 2.15 2d30B1 VAL 71 HG13 0.06 -0.01 -0.17 -0.04 0.97 0.80 2d30B1 VAL 71 HG23 0.08 0.04 -0.18 -0.04 0.95 0.85 2d30B1 ALA 72 H 0.11 0.33 0.28 -0.55 8.40 8.57 2d30B1 ALA 72 HA 0.02 0.23 0.54 -0.75 4.34 4.38 2d30B1 ALA 72 HB3 0.12 0.01 -0.00 -0.04 1.41 1.49 2d30B1 ILE 73 H -0.00 0.67 0.33 -0.55 8.25 8.70 2d30B1 ILE 73 HA 0.03 0.29 0.88 -0.75 4.18 4.63 2d30B1 ILE 73 HB -0.05 0.01 -0.11 -0.04 1.89 1.70 2d30B1 ILE 73 HG12 -0.02 0.05 -0.18 -0.04 1.49 1.30 2d30B1 ILE 73 HG13 -0.04 0.07 -0.10 -0.04 1.21 1.10 2d30B1 ILE 73 HG23 -0.03 0.01 -0.07 -0.04 0.93 0.79 2d30B1 ILE 73 HD13 -0.09 -0.03 -0.11 -0.04 0.88 0.62 2d30B1 ALA 74 H 0.05 0.55 0.34 -0.55 8.40 8.79 2d30B1 ALA 74 HA 0.13 0.24 1.01 -0.75 4.34 4.97 2d30B1 ALA 74 HB3 0.08 0.01 -0.10 -0.04 1.41 1.35 2d30B1 ILE 75 H 0.05 0.68 0.39 -0.55 8.25 8.82 2d30B1 ILE 75 HA -0.00 0.26 1.14 -0.75 4.18 4.82 2d30B1 ILE 75 HB 0.01 0.01 0.10 -0.04 1.89 1.97 2d30B1 ILE 75 HG12 -0.02 -0.03 -0.15 -0.04 1.49 1.26 2d30B1 ILE 75 HG13 0.00 -0.08 -0.66 -0.04 1.21 0.44 2d30B1 ILE 75 HG23 0.00 -0.01 -0.10 -0.04 0.93 0.78 2d30B1 ILE 75 HD13 -0.01 -0.01 -0.14 -0.04 0.88 0.68 2d30B1 VAL 76 H -0.02 0.62 0.37 -0.55 8.24 8.66 2d30B1 VAL 76 HA -0.02 0.36 1.10 -0.75 4.13 4.82 2d30B1 VAL 76 HB -0.04 0.01 -0.13 -0.04 2.12 1.92 2d30B1 VAL 76 HG13 -0.06 -0.00 -0.33 -0.04 0.97 0.54 2d30B1 VAL 76 HG23 -0.02 -0.00 -0.36 -0.04 0.95 0.52 2d30B1 ALA 77 H -0.04 0.52 0.39 -0.55 8.40 8.73 2d30B1 ALA 77 HA -0.19 0.24 0.59 -0.75 4.34 4.22 2d30B1 ALA 77 HB3 -0.07 -0.00 -0.01 -0.04 1.41 1.29 2d30B1 ASP 78 H -0.29 0.27 0.11 -0.55 8.40 7.94 2d30B1 ASP 78 HA -0.12 -0.03 0.59 -0.75 4.63 4.31 2d30B1 ASP 78 HB2 -0.15 0.03 0.15 -0.04 2.71 2.70 2d30B1 ASP 78 HB3 -0.10 0.02 0.25 -0.04 2.70 2.84 2d30B1 THR 79 H 0.03 0.44 -0.01 -0.55 8.28 8.18 2d30B1 THR 79 HA 0.14 0.14 0.80 -0.75 4.39 4.71 2d30B1 THR 79 HB 0.08 -0.03 0.02 -0.04 4.32 4.36 2d30B1 THR 79 HG23 0.23 -0.03 -0.13 -0.04 1.22 1.25 2d30B1 LYS 80 H 0.07 0.10 0.11 -0.55 8.42 8.15 2d30B1 LYS 80 HA 0.10 0.06 0.40 -0.75 4.32 4.13 2d30B1 LYS 80 HB2 0.04 -0.05 0.16 -0.04 1.87 1.98 2d30B1 LYS 80 HB3 0.04 0.03 -0.01 -0.04 1.79 1.81 2d30B1 LYS 80 HG2 0.04 0.02 0.03 -0.04 1.46 1.50 2d30B1 LYS 80 HG3 0.06 -0.01 0.02 -0.04 1.46 1.50 2d30B1 LYS 80 HD2 0.03 -0.02 0.06 -0.04 1.69 1.72 2d30B1 LYS 80 HD3 0.02 0.01 0.02 -0.04 1.68 1.69 2d30B1 LYS 80 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 2d30B1 LYS 80 HE3 0.04 0.01 0.01 -0.04 2.99 3.01 2d30B1 ARG 81 H 0.04 0.04 -0.02 -0.55 8.46 7.98 2d30B1 ARG 81 HA 0.04 0.20 0.74 -0.75 4.34 4.57 2d30B1 ARG 81 HB2 0.03 -0.03 -0.03 -0.04 1.90 1.83 2d30B1 ARG 81 HB3 0.03 0.10 0.04 -0.04 1.80 1.92 2d30B1 ARG 81 HG2 0.03 0.07 -0.08 -0.04 1.67 1.65 2d30B1 ARG 81 HG3 0.03 -0.11 -0.17 -0.04 1.67 1.37 2d30B1 ARG 81 HD2 0.02 -0.01 -0.03 -0.04 3.22 3.16 2d30B1 ARG 81 HD3 0.02 0.03 -0.02 -0.04 3.22 3.21 2d30B1 PRO 82 HA 0.03 0.07 0.34 -0.51 4.44 4.37 2d30B1 PRO 82 HB2 0.03 0.01 -0.21 -0.04 2.28 2.07 2d30B1 PRO 82 HB3 0.03 0.03 -0.53 -0.04 2.02 1.51 2d30B1 PRO 82 HG2 0.03 0.00 -0.32 -0.04 2.03 1.71 2d30B1 PRO 82 HG3 0.03 0.05 -0.38 -0.04 2.03 1.69 2d30B1 PRO 82 HD2 0.03 0.10 0.04 -0.04 3.68 3.82 2d30B1 PRO 82 HD3 0.03 0.10 0.05 -0.04 3.65 3.79 2d30B1 VAL 83 H 0.04 0.14 0.10 -0.55 8.24 7.97 2d30B1 VAL 83 HA 0.02 0.20 0.77 -0.75 4.13 4.37 2d30B1 VAL 83 HB 0.05 -0.01 -0.06 -0.04 2.12 2.06 2d30B1 VAL 83 HG13 0.09 -0.01 -0.08 -0.04 0.97 0.92 2d30B1 VAL 83 HG23 0.02 0.04 -0.03 -0.04 0.95 0.93 2d30B1 PRO 84 HA 0.01 0.10 0.37 -0.51 4.44 4.40 2d30B1 PRO 84 HB2 0.00 0.12 0.03 -0.04 2.28 2.39 2d30B1 PRO 84 HB3 0.00 0.00 -0.00 -0.04 2.02 1.98 2d30B1 PRO 84 HG2 0.00 0.06 -0.01 -0.04 2.03 2.03 2d30B1 PRO 84 HG3 0.00 0.04 0.02 -0.04 2.03 2.05 2d30B1 PRO 84 HD2 0.01 0.04 0.09 -0.04 3.68 3.78 2d30B1 PRO 84 HD3 0.01 0.15 0.18 -0.04 3.65 3.96 2d30B1 PRO 85 HA 0.01 -0.02 0.49 -0.51 4.44 4.41 2d30B1 PRO 85 HB2 -0.01 0.07 -0.09 -0.04 2.28 2.21 2d30B1 PRO 85 HB3 -0.01 -0.12 0.02 -0.04 2.02 1.87 2d30B1 PRO 85 HG2 -0.02 0.07 -0.06 -0.04 2.03 1.98 2d30B1 PRO 85 HG3 -0.01 0.01 -0.03 -0.04 2.03 1.96 2d30B1 PRO 85 HD2 -0.01 0.14 0.11 -0.04 3.68 3.88 2d30B1 PRO 85 HD3 -0.00 0.14 0.09 -0.04 3.65 3.84 2d30B1 CYS 86 H 0.00 -0.00 0.14 -0.55 8.50 8.09 2d30B1 CYS 86 HA -0.00 0.21 0.54 -0.75 4.58 4.58 2d30B1 CYS 86 HB2 -0.00 0.06 0.14 -0.04 2.97 3.13 2d30B1 CYS 86 HB3 0.00 0.08 0.13 -0.04 2.97 3.14 2d30B1 GLY 87 H 0.00 0.19 0.14 -0.55 8.43 8.22 2d30B1 GLY 87 HA2 0.00 0.19 0.20 -0.51 4.01 3.89 2d30B1 GLY 87 HA3 0.00 0.11 0.32 -0.51 4.01 3.93 2d30B1 ALA 88 H 0.01 0.06 -0.18 -0.55 8.40 7.74 2d30B1 ALA 88 HA 0.01 0.15 0.49 -0.75 4.34 4.25 2d30B1 ALA 88 HB3 0.02 0.02 0.04 -0.04 1.41 1.46 2d30B1 CYS 89 H -0.00 0.16 -0.26 -0.55 8.50 7.85 2d30B1 CYS 89 HA -0.03 0.08 0.49 -0.75 4.58 4.37 2d30B1 CYS 89 HB2 -0.02 0.08 0.07 -0.04 2.97 3.06 2d30B1 CYS 89 HB3 -0.04 0.03 -0.06 -0.04 2.97 2.86 2d30B1 ARG 90 H -0.01 0.38 -0.33 -0.55 8.46 7.95 2d30B1 ARG 90 HA -0.01 0.03 0.27 -0.75 4.34 3.87 2d30B1 ARG 90 HB2 -0.00 0.13 0.03 -0.04 1.90 2.02 2d30B1 ARG 90 HB3 -0.00 0.05 -0.14 -0.04 1.80 1.67 2d30B1 ARG 90 HG2 -0.01 -0.07 -0.10 -0.04 1.67 1.45 2d30B1 ARG 90 HG3 -0.01 0.11 -0.24 -0.04 1.67 1.49 2d30B1 ARG 90 HD2 -0.00 -0.01 -0.09 -0.04 3.22 3.07 2d30B1 ARG 90 HD3 -0.01 0.06 -0.09 -0.04 3.22 3.14 2d30B1 GLN 91 H 0.00 0.37 -0.26 -0.55 8.47 8.05 2d30B1 GLN 91 HA 0.01 0.06 0.41 -0.75 4.36 4.08 2d30B1 GLN 91 HB2 0.01 0.08 0.11 -0.04 2.15 2.31 2d30B1 GLN 91 HB3 0.02 0.08 0.07 -0.04 2.02 2.15 2d30B1 GLN 91 HG2 0.02 -0.02 -0.02 -0.04 2.40 2.34 2d30B1 GLN 91 HG3 0.02 -0.01 -0.11 -0.04 2.39 2.26 2d30B1 GLN 91 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.94 2d30B1 GLN 91 HE22 0.02 -0.01 0.03 -0.04 7.69 7.68 2d30B1 VAL 92 H 0.01 0.30 -0.26 -0.55 8.24 7.74 2d30B1 VAL 92 HA 0.05 0.08 0.57 -0.75 4.13 4.07 2d30B1 VAL 92 HB -0.04 0.03 0.10 -0.04 2.12 2.17 2d30B1 VAL 92 HG13 -0.03 -0.01 -0.12 -0.04 0.97 0.77 2d30B1 VAL 92 HG23 0.08 0.04 0.03 -0.04 0.95 1.05 2d30B1 MET 93 H -0.02 0.59 -0.13 -0.55 8.47 8.37 2d30B1 MET 93 HA -0.01 -0.01 0.39 -0.75 4.52 4.14 2d30B1 MET 93 HB2 -0.01 0.18 0.11 -0.04 2.15 2.39 2d30B1 MET 93 HB3 -0.01 -0.03 -0.11 -0.04 2.03 1.84 2d30B1 MET 93 HG2 -0.05 -0.03 -0.07 -0.04 2.63 2.43 2d30B1 MET 93 HG3 -0.06 0.02 -0.05 -0.04 2.56 2.43 2d30B1 MET 93 HE3 -0.02 0.03 -0.09 -0.04 2.10 1.98 2d30B1 VAL 94 H 0.01 0.44 -0.29 -0.55 8.24 7.85 2d30B1 VAL 94 HA 0.02 0.06 0.42 -0.75 4.13 3.88 2d30B1 VAL 94 HB 0.02 0.11 0.09 -0.04 2.12 2.29 2d30B1 VAL 94 HG13 0.01 -0.04 -0.13 -0.04 0.97 0.78 2d30B1 VAL 94 HG23 0.01 0.05 -0.05 -0.04 0.95 0.92 2d30B1 GLU 95 H 0.03 0.29 -0.24 -0.55 8.60 8.13 2d30B1 GLU 95 HA 0.03 0.02 0.52 -0.75 4.29 4.11 2d30B1 GLU 95 HB2 0.04 -0.01 0.15 -0.04 2.09 2.23 2d30B1 GLU 95 HB3 0.06 0.11 0.20 -0.04 1.99 2.31 2d30B1 GLU 95 HG2 0.06 -0.06 -0.01 -0.04 2.34 2.29 2d30B1 GLU 95 HG3 0.06 0.03 -0.18 -0.04 2.34 2.20 2d30B1 LEU 96 H 0.07 0.30 -0.22 -0.55 8.37 7.97 2d30B1 LEU 96 HA 0.10 0.12 0.53 -0.75 4.35 4.34 2d30B1 LEU 96 HB2 0.13 0.01 0.01 -0.04 1.64 1.76 2d30B1 LEU 96 HB3 0.33 -0.04 0.03 -0.04 1.64 1.91 2d30B1 LEU 96 HG 0.11 0.07 -0.02 -0.04 1.64 1.76 2d30B1 LEU 96 HD13 0.14 -0.03 -0.10 -0.04 0.93 0.90 2d30B1 LEU 96 HD23 0.13 0.01 -0.12 -0.04 0.89 0.87 2d30B1 CYS 97 H 0.08 0.49 -0.03 -0.55 8.50 8.50 2d30B1 CYS 97 HA 0.14 0.12 1.02 -0.75 4.58 5.11 2d30B1 CYS 97 HB2 0.07 0.09 -0.01 -0.04 2.97 3.08 2d30B1 CYS 97 HB3 0.12 -0.09 0.10 -0.04 2.97 3.05 2d30B1 LYS 98 H 0.05 0.10 0.18 -0.55 8.42 8.20 2d30B1 LYS 98 HA 0.02 0.20 0.65 -0.75 4.32 4.43 2d30B1 LYS 98 HB2 0.02 -0.02 0.10 -0.04 1.87 1.92 2d30B1 LYS 98 HB3 0.01 -0.12 0.15 -0.04 1.79 1.79 2d30B1 LYS 98 HG2 -0.00 0.02 0.06 -0.04 1.46 1.50 2d30B1 LYS 98 HG3 0.00 0.07 0.06 -0.04 1.46 1.54 2d30B1 LYS 98 HD2 0.00 0.07 0.10 -0.04 1.69 1.83 2d30B1 LYS 98 HD3 0.01 -0.05 0.04 -0.04 1.68 1.64 2d30B1 LYS 98 HE2 -0.01 -0.01 0.03 -0.04 2.99 2.96 2d30B1 LYS 98 HE3 -0.02 0.02 0.03 -0.04 2.99 2.98 2d30B1 GLN 99 H 0.01 0.18 0.18 -0.55 8.47 8.29 2d30B1 GLN 99 HA 0.00 0.10 0.36 -0.75 4.36 4.07 2d30B1 GLN 99 HB2 0.00 -0.01 0.15 -0.04 2.15 2.25 2d30B1 GLN 99 HB3 -0.00 -0.03 0.08 -0.04 2.02 2.03 2d30B1 GLN 99 HG2 0.01 0.04 0.11 -0.04 2.40 2.51 2d30B1 GLN 99 HG3 0.00 0.04 0.06 -0.04 2.39 2.45 2d30B1 GLN 99 HE21 0.01 0.02 -0.05 -0.04 6.97 6.91 2d30B1 GLN 99 HE22 0.01 0.12 -0.07 -0.04 7.69 7.71 2d30B1 ASP 100 H 0.00 0.05 -0.20 -0.55 8.40 7.71 2d30B1 ASP 100 HA -0.01 0.09 0.47 -0.75 4.63 4.43 2d30B1 ASP 100 HB2 -0.00 0.04 0.09 -0.04 2.71 2.80 2d30B1 ASP 100 HB3 -0.00 -0.01 0.06 -0.04 2.70 2.70 2d30B1 THR 101 H 0.01 0.31 -0.42 -0.55 8.28 7.63 2d30B1 THR 101 HA 0.00 0.15 0.64 -0.75 4.39 4.43 2d30B1 THR 101 HB 0.05 0.13 0.08 -0.04 4.32 4.53 2d30B1 THR 101 HG23 0.05 -0.03 0.09 -0.04 1.22 1.29 2d30B1 LYS 102 H -0.03 0.41 0.39 -0.55 8.42 8.63 2d30B1 LYS 102 HA -0.17 0.21 0.67 -0.75 4.32 4.28 2d30B1 LYS 102 HB2 -0.11 0.00 0.25 -0.04 1.87 1.98 2d30B1 LYS 102 HB3 -0.58 -0.05 0.06 -0.04 1.79 1.19 2d30B1 LYS 102 HG2 -0.13 -0.01 0.07 -0.04 1.46 1.36 2d30B1 LYS 102 HG3 -0.06 0.11 0.11 -0.04 1.46 1.58 2d30B1 LYS 102 HD2 0.03 0.06 0.09 -0.04 1.69 1.83 2d30B1 LYS 102 HD3 0.09 -0.07 0.04 -0.04 1.68 1.69 2d30B1 LYS 102 HE2 0.01 0.03 0.04 -0.04 2.99 3.03 2d30B1 LYS 102 HE3 0.04 -0.01 0.03 -0.04 2.99 3.01 2d30B1 VAL 103 H -0.26 0.53 0.22 -0.55 8.24 8.17 2d30B1 VAL 103 HA -0.13 0.33 0.85 -0.75 4.13 4.43 2d30B1 VAL 103 HB -0.10 -0.11 -0.11 -0.04 2.12 1.77 2d30B1 VAL 103 HG13 -0.04 -0.00 -0.23 -0.04 0.97 0.66 2d30B1 VAL 103 HG23 -0.06 0.03 -0.34 -0.04 0.95 0.54 2d30B1 TYR 104 H 0.02 0.59 0.33 -0.55 8.29 8.68 2d30B1 TYR 104 HA -0.00 0.18 1.02 -0.75 4.56 5.01 2d30B1 TYR 104 HB2 -0.01 -0.08 0.18 -0.04 3.06 3.12 2d30B1 TYR 104 HB3 -0.00 0.04 -0.01 -0.04 2.98 2.96 2d30B1 TYR 104 HD2 -0.00 0.03 -0.11 -0.04 7.15 7.03 2d30B1 TYR 104 HE2 0.00 0.02 -0.07 -0.04 6.85 6.77 2d30B1 LEU 105 H 0.07 0.82 0.34 -0.55 8.37 9.05 2d30B1 LEU 105 HA 0.04 0.14 0.90 -0.75 4.35 4.68 2d30B1 LEU 105 HB2 0.03 -0.07 0.05 -0.04 1.64 1.61 2d30B1 LEU 105 HB3 0.02 0.07 -0.11 -0.04 1.64 1.58 2d30B1 LEU 105 HG 0.00 0.06 -0.11 -0.04 1.64 1.55 2d30B1 LEU 105 HD13 0.01 -0.01 -0.24 -0.04 0.93 0.64 2d30B1 LEU 105 HD23 0.00 0.02 -0.16 -0.04 0.89 0.71 2d30B1 SER 106 H 0.02 0.59 0.44 -0.55 8.46 8.96 2d30B1 SER 106 HA 0.02 0.25 0.85 -0.75 4.49 4.86 2d30B1 SER 106 HB2 0.02 0.00 -0.09 -0.04 3.95 3.85 2d30B1 SER 106 HB3 0.02 -0.04 -0.11 -0.04 3.93 3.76 2d30B1 ASN 107 H -0.00 0.27 0.18 -0.55 8.53 8.44 2d30B1 ASN 107 HA -0.05 0.35 0.86 -0.75 4.76 5.17 2d30B1 ASN 107 HB2 -0.05 -0.05 0.36 -0.04 2.88 3.10 2d30B1 ASN 107 HB3 0.01 0.01 -0.08 -0.04 2.79 2.69 2d30B1 ASN 107 HD21 0.10 0.02 0.02 -0.04 7.03 7.13 2d30B1 ASN 107 HD22 0.07 0.38 -0.28 -0.04 7.74 7.87 2d30B1 LEU 108 H -0.26 0.22 0.16 -0.55 8.37 7.94 2d30B1 LEU 108 HA -0.13 0.20 0.63 -0.75 4.35 4.30 2d30B1 LEU 108 HB2 -0.49 0.02 0.04 -0.04 1.64 1.17 2d30B1 LEU 108 HB3 -0.19 0.04 0.12 -0.04 1.64 1.56 2d30B1 LEU 108 HG -0.17 -0.06 -0.21 -0.04 1.64 1.16 2d30B1 LEU 108 HD13 -0.14 0.01 -0.01 -0.04 0.93 0.75 2d30B1 LEU 108 HD23 -0.10 0.03 -0.13 -0.04 0.89 0.64 2d30B1 HIS 109 H -0.14 0.05 -0.24 -0.55 8.41 7.54 2d30B1 HIS 109 HA -0.00 0.22 0.74 -0.75 4.63 4.84 2d30B1 HIS 109 HB2 0.00 0.03 0.09 -0.04 3.26 3.34 2d30B1 HIS 109 HB3 0.00 0.04 0.18 -0.04 3.20 3.37 2d30B1 HIS 109 HD2 0.01 0.12 -0.01 -0.04 6.97 7.05 2d30B1 HIS 109 HE1 -0.00 0.02 -0.06 -0.04 7.75 7.67 2d30B1 GLY 110 H 0.01 0.22 -0.36 -0.55 8.43 7.75 2d30B1 GLY 110 HA2 0.01 0.03 0.24 -0.51 4.01 3.78 2d30B1 GLY 110 HA3 0.03 0.11 0.25 -0.51 4.01 3.90 2d30B1 ASP 111 H 0.05 -0.01 -0.38 -0.55 8.40 7.51 2d30B1 ASP 111 HA 0.03 0.10 0.51 -0.75 4.63 4.51 2d30B1 ASP 111 HB2 0.04 -0.08 0.03 -0.04 2.71 2.65 2d30B1 ASP 111 HB3 0.03 0.03 0.00 -0.04 2.70 2.72 2d30B1 VAL 112 H 0.03 0.23 0.22 -0.55 8.24 8.17 2d30B1 VAL 112 HA 0.04 0.36 1.03 -0.75 4.13 4.81 2d30B1 VAL 112 HB 0.04 -0.04 0.08 -0.04 2.12 2.15 2d30B1 VAL 112 HG13 0.08 -0.02 -0.12 -0.04 0.97 0.87 2d30B1 VAL 112 HG23 0.01 0.08 -0.31 -0.04 0.95 0.69 2d30B1 GLN 113 H 0.05 0.66 0.27 -0.55 8.47 8.91 2d30B1 GLN 113 HA 0.04 0.12 0.73 -0.75 4.36 4.49 2d30B1 GLN 113 HB2 0.03 0.02 0.01 -0.04 2.15 2.17 2d30B1 GLN 113 HB3 0.03 -0.03 0.10 -0.04 2.02 2.07 2d30B1 GLN 113 HG2 0.01 0.04 -0.36 -0.04 2.40 2.05 2d30B1 GLN 113 HG3 0.02 0.01 0.02 -0.04 2.39 2.40 2d30B1 GLN 113 HE21 0.00 0.00 -0.08 -0.04 6.97 6.85 2d30B1 GLN 113 HE22 -0.00 0.03 -0.14 -0.04 7.69 7.54 2d30B1 GLU 114 H 0.05 0.16 0.11 -0.55 8.60 8.38 2d30B1 GLU 114 HA -0.05 0.27 1.02 -0.75 4.29 4.78 2d30B1 GLU 114 HB2 0.16 -0.06 0.10 -0.04 2.09 2.26 2d30B1 GLU 114 HB3 0.04 -0.01 0.18 -0.04 1.99 2.15 2d30B1 GLU 114 HG2 -0.07 0.04 -0.11 -0.04 2.34 2.17 2d30B1 GLU 114 HG3 -0.31 0.03 0.05 -0.04 2.34 2.06 2d30B1 THR 115 H -0.13 0.60 0.34 -0.55 8.28 8.55 2d30B1 THR 115 HA -0.04 0.12 0.53 -0.75 4.39 4.25 2d30B1 THR 115 HB -0.02 0.06 -0.07 -0.04 4.32 4.25 2d30B1 THR 115 HG23 -0.04 0.01 -0.12 -0.04 1.22 1.03 2d30B1 THR 116 H -0.04 0.17 0.16 -0.55 8.28 8.03 2d30B1 THR 116 HA -0.07 0.34 0.88 -0.75 4.39 4.78 2d30B1 THR 116 HB -0.03 0.25 0.19 -0.04 4.32 4.69 2d30B1 THR 116 HG23 -0.04 0.01 -0.15 -0.04 1.22 1.01 2d30B1 VAL 117 H -0.03 0.60 0.11 -0.55 8.24 8.37 2d30B1 VAL 117 HA -0.02 0.01 0.35 -0.75 4.13 3.71 2d30B1 VAL 117 HB -0.00 0.14 0.05 -0.04 2.12 2.27 2d30B1 VAL 117 HG13 0.01 0.03 -0.36 -0.04 0.97 0.60 2d30B1 VAL 117 HG23 -0.01 0.02 -0.13 -0.04 0.95 0.79 2d30B1 GLY 118 H -0.01 0.52 0.02 -0.55 8.43 8.41 2d30B1 GLY 118 HA2 -0.00 0.10 0.34 -0.51 4.01 3.94 2d30B1 GLY 118 HA3 -0.00 0.01 0.30 -0.51 4.01 3.81 2d30B1 GLU 119 H -0.01 0.07 -0.16 -0.55 8.60 7.96 2d30B1 GLU 119 HA -0.01 0.04 0.31 -0.75 4.29 3.88 2d30B1 GLU 119 HB2 -0.02 -0.05 0.07 -0.04 2.09 2.05 2d30B1 GLU 119 HB3 -0.01 0.04 0.02 -0.04 1.99 1.99 2d30B1 GLU 119 HG2 -0.01 0.03 0.03 -0.04 2.34 2.34 2d30B1 GLU 119 HG3 -0.01 -0.04 0.03 -0.04 2.34 2.28 2d30B1 LEU 120 H -0.01 0.32 -0.65 -0.55 8.37 7.48 2d30B1 LEU 120 HA -0.01 0.00 0.44 -0.75 4.35 4.03 2d30B1 LEU 120 HB2 -0.01 0.18 0.11 -0.04 1.64 1.88 2d30B1 LEU 120 HB3 -0.01 -0.03 -0.07 -0.04 1.64 1.49 2d30B1 LEU 120 HG -0.01 -0.06 -0.02 -0.04 1.64 1.51 2d30B1 LEU 120 HD13 -0.01 -0.02 -0.02 -0.04 0.93 0.84 2d30B1 LEU 120 HD23 -0.02 -0.01 -0.15 -0.04 0.89 0.67 2d30B1 LEU 121 H -0.00 0.45 -0.43 -0.55 8.37 7.83 2d30B1 LEU 121 HA -0.00 0.14 0.74 -0.75 4.35 4.48 2d30B1 LEU 121 HB2 -0.00 -0.03 -0.29 -0.04 1.64 1.28 2d30B1 LEU 121 HB3 0.00 -0.06 0.09 -0.04 1.64 1.63 2d30B1 LEU 121 HG 0.00 0.01 -0.10 -0.04 1.64 1.52 2d30B1 LEU 121 HD13 0.00 0.00 -0.01 -0.04 0.93 0.88 2d30B1 LEU 121 HD23 0.00 -0.04 -0.23 -0.04 0.89 0.58 2d30B1 PRO 122 HA -0.00 -0.03 0.47 -0.51 4.44 4.37 2d30B1 PRO 122 HB2 0.00 -0.00 0.08 -0.04 2.28 2.32 2d30B1 PRO 122 HB3 -0.00 -0.01 0.05 -0.04 2.02 2.02 2d30B1 PRO 122 HG2 -0.00 -0.00 0.04 -0.04 2.03 2.03 2d30B1 PRO 122 HG3 -0.00 0.05 0.05 -0.04 2.03 2.09 2d30B1 PRO 122 HD2 -0.00 0.10 0.06 -0.04 3.68 3.79 2d30B1 PRO 122 HD3 -0.00 0.31 -0.35 -0.04 3.65 3.56 2d30B1 GLY 123 H 0.00 0.11 0.20 -0.55 8.43 8.19 2d30B1 GLY 123 HA2 0.00 -0.01 0.33 -0.51 4.01 3.82 2d30B1 GLY 123 HA3 0.00 0.04 0.40 -0.51 4.01 3.95 2d30B1 ALA 124 H 0.00 0.40 -0.25 -0.55 8.40 8.00 2d30B1 ALA 124 HA 0.00 0.15 0.52 -0.75 4.34 4.26 2d30B1 ALA 124 HB3 0.01 0.03 -0.01 -0.04 1.41 1.40