============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 2 1.000 141.369 -24.383 -17.872 -99.200 -91.000 TYR 6 0.840 132.646 -12.784 -20.845 -99.200 -91.000 TYR 9 0.840 133.094 -13.878 -26.172 -99.200 -91.000 PHE 48 1.000 137.456 -22.783 -14.601 -99.200 -91.000 TYR 55 0.840 130.688 -9.439 -23.208 -99.200 -91.000 TRP 59 1.040 120.673 -4.822 -22.226 -99.200 -91.000 TRP6 59 1.020 121.732 -5.290 -24.294 -99.200 -91.000 TYR 65 0.840 119.810 -12.124 -22.348 -99.200 -91.000 PHE 85 1.000 137.263 -28.505 -30.252 -99.200 -91.000 TYR 94 0.840 131.847 -29.150 -30.839 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2go5B1 ARG 14 HA 0.08 -0.02 0.17 -0.75 4.34 3.81 2go5B1 ARG 14 HB2 0.06 -0.02 0.03 -0.04 1.90 1.93 2go5B1 ARG 14 HB3 0.13 -0.05 -0.06 -0.04 1.80 1.79 2go5B1 ARG 14 HG2 0.10 0.00 0.05 -0.04 1.67 1.78 2go5B1 ARG 14 HG3 0.06 -0.00 0.01 -0.04 1.67 1.70 2go5B1 ARG 14 HD2 0.11 -0.02 -0.17 -0.04 3.22 3.10 2go5B1 ARG 14 HD3 0.06 0.01 -0.11 -0.04 3.22 3.14 2go5B1 PHE 15 H 0.24 0.09 0.02 -0.55 8.34 8.14 2go5B1 PHE 15 HA 0.01 -0.01 0.39 -0.75 4.62 4.25 2go5B1 PHE 15 HB2 0.05 -0.02 -0.07 -0.04 3.15 3.07 2go5B1 PHE 15 HB3 -0.06 -0.04 -0.14 -0.04 3.06 2.77 2go5B1 PHE 15 HD2 0.03 0.00 -0.23 -0.04 7.28 7.05 2go5B1 PHE 15 HE2 0.21 -0.02 -0.11 -0.04 7.38 7.42 2go5B1 PHE 15 HZ 0.09 -0.01 -0.06 -0.04 7.32 7.29 2go5B1 ILE 16 H 0.01 0.48 0.32 -0.55 8.25 8.51 2go5B1 ILE 16 HA 0.03 0.25 0.92 -0.75 4.18 4.63 2go5B1 ILE 16 HB -0.01 -0.07 0.16 -0.04 1.89 1.93 2go5B1 ILE 16 HG12 -0.09 0.22 0.16 -0.04 1.49 1.73 2go5B1 ILE 16 HG13 -0.06 -0.05 -0.37 -0.04 1.21 0.68 2go5B1 ILE 16 HG23 -0.01 0.02 0.02 -0.04 0.93 0.92 2go5B1 ILE 16 HD13 -0.07 -0.00 -0.04 -0.04 0.88 0.72 2go5B1 CYS 17 H 0.01 0.15 0.18 -0.55 8.50 8.29 2go5B1 CYS 17 HA -0.15 0.28 0.98 -0.75 4.58 4.94 2go5B1 CYS 17 HB2 0.04 -0.02 0.10 -0.04 2.97 3.06 2go5B1 CYS 17 HB3 -0.30 -0.03 -0.06 -0.04 2.97 2.53 2go5B1 ILE 18 H -0.22 0.46 0.22 -0.55 8.25 8.16 2go5B1 ILE 18 HA 0.30 0.14 0.88 -0.75 4.18 4.75 2go5B1 ILE 18 HB -0.09 0.05 0.09 -0.04 1.89 1.90 2go5B1 ILE 18 HG12 -0.04 -0.04 -0.51 -0.04 1.49 0.86 2go5B1 ILE 18 HG13 -0.06 0.01 -0.20 -0.04 1.21 0.92 2go5B1 ILE 18 HG23 0.01 -0.01 -0.26 -0.04 0.93 0.64 2go5B1 ILE 18 HD13 0.03 0.02 -0.04 -0.04 0.88 0.85 2go5B1 TYR 19 H -0.82 0.19 0.07 -0.55 8.29 7.17 2go5B1 TYR 19 HA -0.32 0.25 0.85 -0.75 4.56 4.58 2go5B1 TYR 19 HB2 -1.72 -0.01 0.12 -0.04 3.06 1.40 2go5B1 TYR 19 HB3 -0.75 -0.01 0.05 -0.04 2.98 2.24 2go5B1 TYR 19 HD2 -0.42 0.11 -0.00 -0.04 7.15 6.80 2go5B1 TYR 19 HE2 0.09 0.03 -0.18 -0.04 6.85 6.75 2go5B1 PRO 20 HA -0.11 0.02 0.19 -0.51 4.44 4.02 2go5B1 PRO 20 HB2 -0.20 0.08 -0.04 -0.04 2.28 2.09 2go5B1 PRO 20 HB3 -0.15 0.35 -0.09 -0.04 2.02 2.09 2go5B1 PRO 20 HG2 -0.10 0.03 -0.10 -0.04 2.03 1.82 2go5B1 PRO 20 HG3 -0.10 -0.07 -0.23 -0.04 2.03 1.59 2go5B1 PRO 20 HD2 -0.06 0.20 0.14 -0.04 3.68 3.92 2go5B1 PRO 20 HD3 -0.10 0.14 0.13 -0.04 3.65 3.78 2go5B1 ALA 21 H -0.35 0.07 -0.38 -0.55 8.40 7.19 2go5B1 ALA 21 HA -0.17 0.07 0.29 -0.75 4.34 3.77 2go5B1 ALA 21 HB3 -0.39 0.02 0.02 -0.04 1.41 1.02 2go5B1 TYR 22 H -0.34 0.28 -0.32 -0.55 8.29 7.36 2go5B1 TYR 22 HA -0.08 0.26 0.53 -0.75 4.56 4.51 2go5B1 TYR 22 HB2 -0.08 0.13 0.06 -0.04 3.06 3.13 2go5B1 TYR 22 HB3 -0.05 -0.10 0.00 -0.04 2.98 2.79 2go5B1 TYR 22 HD2 -0.10 0.20 0.09 -0.04 7.15 7.30 2go5B1 TYR 22 HE2 -0.03 0.15 -0.03 -0.04 6.85 6.90 2go5B1 LEU 23 H 0.01 0.38 -0.34 -0.55 8.37 7.87 2go5B1 LEU 23 HA 0.02 0.11 0.79 -0.75 4.35 4.51 2go5B1 LEU 23 HB2 -0.03 0.03 0.01 -0.04 1.64 1.61 2go5B1 LEU 23 HB3 -0.01 0.00 0.11 -0.04 1.64 1.69 2go5B1 LEU 23 HG 0.03 -0.00 -0.15 -0.04 1.64 1.48 2go5B1 LEU 23 HD13 -0.02 -0.01 -0.16 -0.04 0.93 0.71 2go5B1 LEU 23 HD23 0.03 0.00 -0.29 -0.04 0.89 0.60 2go5B1 ASN 24 H -0.01 0.44 -0.31 -0.55 8.53 8.11 2go5B1 ASN 24 HA -0.04 0.38 1.07 -0.75 4.76 5.41 2go5B1 ASN 24 HB2 -0.12 0.09 -0.01 -0.04 2.88 2.80 2go5B1 ASN 24 HB3 -0.04 -0.02 0.18 -0.04 2.79 2.87 2go5B1 ASN 24 HD21 -0.07 -0.08 0.24 -0.04 7.03 7.08 2go5B1 ASN 24 HD22 -0.09 0.09 0.26 -0.04 7.74 7.96 2go5B1 ASN 25 H -0.01 1.02 0.35 -0.55 8.53 9.34 2go5B1 ASN 25 HA 0.01 0.07 0.46 -0.75 4.76 4.55 2go5B1 ASN 25 HB2 0.01 -0.04 0.02 -0.04 2.88 2.84 2go5B1 ASN 25 HB3 0.00 -0.03 -0.23 -0.04 2.79 2.49 2go5B1 ASN 25 HD21 0.00 -0.11 -0.24 -0.04 7.03 6.64 2go5B1 ASN 25 HD22 -0.00 0.16 -0.35 -0.04 7.74 7.52 2go5B1 LYS 26 H 0.02 0.17 -0.32 -0.55 8.42 7.74 2go5B1 LYS 26 HA 0.06 0.12 0.63 -0.75 4.32 4.37 2go5B1 LYS 26 HB2 0.08 0.01 -0.01 -0.04 1.87 1.91 2go5B1 LYS 26 HB3 0.10 -0.06 0.11 -0.04 1.79 1.90 2go5B1 LYS 26 HG2 0.02 0.13 0.03 -0.04 1.46 1.61 2go5B1 LYS 26 HG3 0.06 -0.03 -0.04 -0.04 1.46 1.40 2go5B1 LYS 26 HD2 0.04 0.05 -0.13 -0.04 1.69 1.61 2go5B1 LYS 26 HD3 0.03 -0.03 -0.08 -0.04 1.68 1.56 2go5B1 LYS 26 HE2 0.07 -0.01 0.00 -0.04 2.99 3.01 2go5B1 LYS 26 HE3 0.05 -0.01 -0.03 -0.04 2.99 2.95 2go5B1 LYS 27 H 0.05 0.43 -0.36 -0.55 8.42 7.99 2go5B1 LYS 27 HA 0.15 0.10 0.95 -0.75 4.32 4.76 2go5B1 LYS 27 HB2 0.05 0.19 0.08 -0.04 1.87 2.15 2go5B1 LYS 27 HB3 0.11 -0.02 -0.09 -0.04 1.79 1.75 2go5B1 LYS 27 HG2 0.16 -0.03 -0.00 -0.04 1.46 1.55 2go5B1 LYS 27 HG3 0.06 -0.09 -0.22 -0.04 1.46 1.17 2go5B1 LYS 27 HD2 -0.07 -0.01 0.01 -0.04 1.69 1.58 2go5B1 LYS 27 HD3 0.01 0.15 -0.05 -0.04 1.68 1.75 2go5B1 LYS 27 HE2 -0.12 -0.05 -0.02 -0.04 2.99 2.76 2go5B1 LYS 27 HE3 -0.18 -0.07 -0.00 -0.04 2.99 2.70 2go5B1 THR 28 H 0.13 0.06 0.10 -0.55 8.28 8.02 2go5B1 THR 28 HA 0.06 0.23 0.59 -0.75 4.39 4.52 2go5B1 THR 28 HB 0.05 -0.17 0.21 -0.04 4.32 4.38 2go5B1 THR 28 HG23 0.05 0.04 0.02 -0.04 1.22 1.30 2go5B1 ILE 29 H 0.05 0.14 0.16 -0.55 8.25 8.05 2go5B1 ILE 29 HA 0.06 0.26 0.47 -0.75 4.18 4.22 2go5B1 ILE 29 HB 0.04 -0.11 0.22 -0.04 1.89 2.00 2go5B1 ILE 29 HG12 0.03 -0.03 0.07 -0.04 1.49 1.52 2go5B1 ILE 29 HG13 0.03 0.01 0.03 -0.04 1.21 1.24 2go5B1 ILE 29 HG23 0.04 0.04 -0.15 -0.04 0.93 0.82 2go5B1 ILE 29 HD13 0.03 0.03 -0.04 -0.04 0.88 0.86 2go5B1 ALA 30 H 0.06 0.09 0.06 -0.55 8.40 8.06 2go5B1 ALA 30 HA 0.07 0.11 0.34 -0.75 4.34 4.11 2go5B1 ALA 30 HB3 0.05 0.01 0.07 -0.04 1.41 1.51 2go5B1 GLU 31 H 0.12 -0.02 -0.96 -0.55 8.60 7.20 2go5B1 GLU 31 HA 0.22 0.16 0.68 -0.75 4.29 4.59 2go5B1 GLU 31 HB2 0.17 -0.12 0.06 -0.04 2.09 2.16 2go5B1 GLU 31 HB3 0.27 0.08 0.13 -0.04 1.99 2.42 2go5B1 GLU 31 HG2 0.47 0.09 0.06 -0.04 2.34 2.91 2go5B1 GLU 31 HG3 0.17 -0.08 -0.09 -0.04 2.34 2.31 2go5B1 GLY 32 H 0.14 0.71 -0.18 -0.55 8.43 8.55 2go5B1 GLY 32 HA2 0.24 -0.05 0.16 -0.51 4.01 3.84 2go5B1 GLY 32 HA3 0.23 0.07 0.73 -0.51 4.01 4.53 2go5B1 ARG 33 H 0.09 0.32 0.13 -0.55 8.46 8.45 2go5B1 ARG 33 HA 0.07 0.20 0.59 -0.75 4.34 4.45 2go5B1 ARG 33 HB2 0.05 0.14 -0.02 -0.04 1.90 2.04 2go5B1 ARG 33 HB3 0.05 -0.18 -0.11 -0.04 1.80 1.52 2go5B1 ARG 33 HG2 0.03 -0.06 -0.11 -0.04 1.67 1.48 2go5B1 ARG 33 HG3 0.03 -0.00 0.02 -0.04 1.67 1.68 2go5B1 ARG 33 HD2 0.02 -0.04 -0.10 -0.04 3.22 3.06 2go5B1 ARG 33 HD3 0.03 0.22 0.02 -0.04 3.22 3.44 2go5B1 ARG 34 H 0.04 0.57 0.41 -0.55 8.46 8.93 2go5B1 ARG 34 HA -0.02 0.17 0.95 -0.75 4.34 4.69 2go5B1 ARG 34 HB2 -0.10 0.05 0.14 -0.04 1.90 1.95 2go5B1 ARG 34 HB3 -0.15 -0.10 0.09 -0.04 1.80 1.59 2go5B1 ARG 34 HG2 -0.05 0.14 -0.34 -0.04 1.67 1.38 2go5B1 ARG 34 HG3 -0.73 -0.06 0.01 -0.04 1.67 0.85 2go5B1 ARG 34 HD2 -0.22 -0.07 0.05 -0.04 3.22 2.93 2go5B1 ARG 34 HD3 -0.11 0.03 0.00 -0.04 3.22 3.11 2go5B1 ILE 35 H 0.01 0.24 0.15 -0.55 8.25 8.10 2go5B1 ILE 35 HA -0.01 0.19 0.95 -0.75 4.18 4.56 2go5B1 ILE 35 HB -0.00 0.02 0.00 -0.04 1.89 1.87 2go5B1 ILE 35 HG12 0.01 0.07 0.09 -0.04 1.49 1.62 2go5B1 ILE 35 HG13 0.00 0.08 -0.33 -0.04 1.21 0.92 2go5B1 ILE 35 HG23 -0.01 -0.01 -0.24 -0.04 0.93 0.62 2go5B1 ILE 35 HD13 -0.00 -0.01 -0.22 -0.04 0.88 0.60 2go5B1 PRO 36 HA 0.01 0.05 0.40 -0.51 4.44 4.38 2go5B1 PRO 36 HB2 0.00 -0.06 0.03 -0.04 2.28 2.22 2go5B1 PRO 36 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 2go5B1 PRO 36 HG2 0.00 0.07 0.07 -0.04 2.03 2.12 2go5B1 PRO 36 HG3 0.00 0.07 0.07 -0.04 2.03 2.13 2go5B1 PRO 36 HD2 0.00 0.11 0.14 -0.04 3.68 3.88 2go5B1 PRO 36 HD3 -0.00 0.18 0.23 -0.04 3.65 4.01 2go5B1 ILE 37 H 0.01 0.14 0.18 -0.55 8.25 8.03 2go5B1 ILE 37 HA 0.01 0.14 0.36 -0.75 4.18 3.94 2go5B1 ILE 37 HB 0.01 -0.07 0.08 -0.04 1.89 1.87 2go5B1 ILE 37 HG12 0.02 0.15 0.09 -0.04 1.49 1.71 2go5B1 ILE 37 HG13 0.02 -0.11 0.14 -0.04 1.21 1.22 2go5B1 ILE 37 HG23 0.01 0.03 -0.04 -0.04 0.93 0.90 2go5B1 ILE 37 HD13 0.02 0.00 0.03 -0.04 0.88 0.89 2go5B1 SER 38 H 0.00 -0.02 -0.29 -0.55 8.46 7.61 2go5B1 SER 38 HA 0.00 0.08 0.31 -0.75 4.49 4.13 2go5B1 SER 38 HB2 0.00 0.05 0.01 -0.04 3.95 3.97 2go5B1 SER 38 HB3 0.00 -0.04 0.06 -0.04 3.93 3.91 2go5B1 LYS 39 H 0.00 0.30 -0.45 -0.55 8.42 7.72 2go5B1 LYS 39 HA -0.01 0.22 0.89 -0.75 4.32 4.67 2go5B1 LYS 39 HB2 -0.00 -0.08 0.00 -0.04 1.87 1.75 2go5B1 LYS 39 HB3 -0.01 -0.03 -0.06 -0.04 1.79 1.66 2go5B1 LYS 39 HG2 -0.00 -0.06 -0.05 -0.04 1.46 1.31 2go5B1 LYS 39 HG3 -0.01 0.08 -0.02 -0.04 1.46 1.47 2go5B1 LYS 39 HD2 -0.00 0.00 -0.12 -0.04 1.69 1.53 2go5B1 LYS 39 HD3 -0.00 0.01 -0.63 -0.04 1.68 1.01 2go5B1 LYS 39 HE2 0.00 -0.04 -0.09 -0.04 2.99 2.82 2go5B1 LYS 39 HE3 0.00 -0.02 -0.07 -0.04 2.99 2.85 2go5B1 ALA 40 H -0.00 0.22 -0.11 -0.55 8.40 7.96 2go5B1 ALA 40 HA -0.01 -0.03 0.24 -0.75 4.34 3.79 2go5B1 ALA 40 HB3 0.00 -0.00 -0.14 -0.04 1.41 1.23 2go5B1 VAL 41 H -0.02 0.35 0.19 -0.55 8.24 8.21 2go5B1 VAL 41 HA -0.02 0.23 0.93 -0.75 4.13 4.52 2go5B1 VAL 41 HB -0.03 0.10 0.08 -0.04 2.12 2.22 2go5B1 VAL 41 HG13 -0.03 -0.08 -0.24 -0.04 0.97 0.58 2go5B1 VAL 41 HG23 -0.03 0.01 -0.06 -0.04 0.95 0.83 2go5B1 GLU 42 H -0.01 0.18 0.09 -0.55 8.60 8.31 2go5B1 GLU 42 HA 0.00 0.03 0.32 -0.75 4.29 3.89 2go5B1 GLU 42 HB2 -0.00 0.06 0.13 -0.04 2.09 2.24 2go5B1 GLU 42 HB3 -0.01 -0.06 0.15 -0.04 1.99 2.03 2go5B1 GLU 42 HG2 0.01 0.04 0.02 -0.04 2.34 2.37 2go5B1 GLU 42 HG3 0.00 0.02 -0.05 -0.04 2.34 2.27 2go5B1 ASN 43 H -0.02 0.12 -0.08 -0.55 8.53 8.00 2go5B1 ASN 43 HA -0.10 0.29 0.98 -0.75 4.76 5.18 2go5B1 ASN 43 HB2 -0.01 -0.06 0.09 -0.04 2.88 2.86 2go5B1 ASN 43 HB3 -0.10 0.04 0.02 -0.04 2.79 2.70 2go5B1 ASN 43 HD21 0.09 0.00 -0.09 -0.04 7.03 6.99 2go5B1 ASN 43 HD22 0.05 -0.03 -0.08 -0.04 7.74 7.64 2go5B1 PRO 44 HA -0.06 -0.03 0.37 -0.51 4.44 4.21 2go5B1 PRO 44 HB2 -0.07 -0.06 -0.18 -0.04 2.28 1.94 2go5B1 PRO 44 HB3 -0.05 0.06 -0.05 -0.04 2.02 1.94 2go5B1 PRO 44 HG2 -0.11 -0.04 -0.09 -0.04 2.03 1.75 2go5B1 PRO 44 HG3 -0.06 0.18 -0.27 -0.04 2.03 1.83 2go5B1 PRO 44 HD2 -0.11 0.12 0.01 -0.04 3.68 3.66 2go5B1 PRO 44 HD3 -0.06 0.18 -0.38 -0.04 3.65 3.36 2go5B1 THR 45 H -0.05 0.08 0.16 -0.55 8.28 7.91 2go5B1 THR 45 HA -0.09 0.40 0.90 -0.75 4.39 4.85 2go5B1 THR 45 HB -0.03 0.08 0.10 -0.04 4.32 4.43 2go5B1 THR 45 HG23 -0.04 0.06 0.01 -0.04 1.22 1.22 2go5B1 ALA 46 H -0.07 0.39 -0.01 -0.55 8.40 8.16 2go5B1 ALA 46 HA -0.07 0.05 0.14 -0.75 4.34 3.70 2go5B1 ALA 46 HB3 -0.06 0.06 -0.20 -0.04 1.41 1.18 2go5B1 THR 47 H -0.03 0.12 -0.46 -0.55 8.28 7.36 2go5B1 THR 47 HA -0.02 0.04 0.30 -0.75 4.39 3.96 2go5B1 THR 47 HB -0.01 -0.06 0.06 -0.04 4.32 4.27 2go5B1 THR 47 HG23 -0.00 0.01 -0.11 -0.04 1.22 1.07 2go5B1 GLU 48 H -0.03 0.12 -0.05 -0.55 8.60 8.10 2go5B1 GLU 48 HA -0.01 0.02 0.36 -0.75 4.29 3.90 2go5B1 GLU 48 HB2 -0.03 -0.01 0.11 -0.04 2.09 2.12 2go5B1 GLU 48 HB3 -0.02 0.05 0.02 -0.04 1.99 2.00 2go5B1 GLU 48 HG2 -0.02 0.01 0.04 -0.04 2.34 2.33 2go5B1 GLU 48 HG3 -0.02 -0.07 0.11 -0.04 2.34 2.31 2go5B1 ILE 49 H -0.04 0.46 -0.38 -0.55 8.25 7.74 2go5B1 ILE 49 HA -0.03 0.04 0.26 -0.75 4.18 3.70 2go5B1 ILE 49 HB -0.06 0.14 -0.02 -0.04 1.89 1.92 2go5B1 ILE 49 HG12 -0.04 0.01 -0.18 -0.04 1.49 1.24 2go5B1 ILE 49 HG13 -0.05 0.04 -0.37 -0.04 1.21 0.79 2go5B1 ILE 49 HG23 -0.05 -0.01 -0.26 -0.04 0.93 0.57 2go5B1 ILE 49 HD13 -0.05 0.00 -0.31 -0.04 0.88 0.47 2go5B1 GLN 50 H -0.03 0.60 -0.13 -0.55 8.47 8.36 2go5B1 GLN 50 HA -0.04 -0.01 0.34 -0.75 4.36 3.90 2go5B1 GLN 50 HB2 -0.04 -0.03 0.03 -0.04 2.15 2.06 2go5B1 GLN 50 HB3 -0.02 0.13 0.15 -0.04 2.02 2.24 2go5B1 GLN 50 HG2 -0.01 -0.03 -0.10 -0.04 2.40 2.22 2go5B1 GLN 50 HG3 -0.01 -0.09 -0.18 -0.04 2.39 2.07 2go5B1 GLN 50 HE21 0.02 -0.01 -0.05 -0.04 6.97 6.89 2go5B1 GLN 50 HE22 0.02 -0.00 -0.13 -0.04 7.69 7.54 2go5B1 ASP 51 H -0.01 0.69 -0.05 -0.55 8.40 8.48 2go5B1 ASP 51 HA 0.01 -0.00 0.35 -0.75 4.63 4.23 2go5B1 ASP 51 HB2 -0.00 0.05 0.11 -0.04 2.71 2.82 2go5B1 ASP 51 HB3 0.01 -0.03 0.02 -0.04 2.70 2.66 2go5B1 VAL 52 H 0.01 0.46 -0.36 -0.55 8.24 7.80 2go5B1 VAL 52 HA 0.06 0.13 0.66 -0.75 4.13 4.22 2go5B1 VAL 52 HB 0.08 0.01 -0.02 -0.04 2.12 2.15 2go5B1 VAL 52 HG13 -0.01 0.04 -0.11 -0.04 0.97 0.84 2go5B1 VAL 52 HG23 0.04 0.04 -0.08 -0.04 0.95 0.91 2go5B1 CYS 53 H 0.01 0.40 -0.13 -0.55 8.50 8.23 2go5B1 CYS 53 HA -0.02 0.09 0.43 -0.75 4.58 4.32 2go5B1 CYS 53 HB2 -0.06 0.05 0.08 -0.04 2.97 3.01 2go5B1 CYS 53 HB3 -0.13 -0.07 -0.15 -0.04 2.97 2.58 2go5B1 SER 54 H -0.01 0.68 -0.02 -0.55 8.46 8.57 2go5B1 SER 54 HA -0.02 0.21 0.48 -0.75 4.49 4.41 2go5B1 SER 54 HB2 0.01 -0.05 0.09 -0.04 3.95 3.95 2go5B1 SER 54 HB3 0.01 -0.02 0.10 -0.04 3.93 3.97 2go5B1 ALA 55 H 0.03 0.20 -0.82 -0.55 8.40 7.27 2go5B1 ALA 55 HA 0.02 0.10 0.66 -0.75 4.34 4.37 2go5B1 ALA 55 HB3 0.04 0.01 0.15 -0.04 1.41 1.57 2go5B1 VAL 56 H 0.00 -0.21 -0.37 -0.55 8.24 7.11 2go5B1 VAL 56 HA 0.03 0.11 0.63 -0.75 4.13 4.15 2go5B1 VAL 56 HB -0.08 0.05 -0.04 -0.04 2.12 2.02 2go5B1 VAL 56 HG13 -0.02 -0.03 0.01 -0.04 0.97 0.89 2go5B1 VAL 56 HG23 0.03 0.03 -0.22 -0.04 0.95 0.76 2go5B1 GLY 57 H -0.00 -0.03 0.07 -0.55 8.43 7.92 2go5B1 GLY 57 HA2 -0.00 0.03 0.31 -0.51 4.01 3.83 2go5B1 GLY 57 HA3 0.01 0.16 0.80 -0.51 4.01 4.47 2go5B1 LEU 58 H -0.05 0.19 0.06 -0.55 8.37 8.02 2go5B1 LEU 58 HA -0.09 0.12 0.64 -0.75 4.35 4.27 2go5B1 LEU 58 HB2 -0.16 0.33 0.01 -0.04 1.64 1.78 2go5B1 LEU 58 HB3 -0.20 -0.04 -0.20 -0.04 1.64 1.17 2go5B1 LEU 58 HG -0.22 -0.01 -0.17 -0.04 1.64 1.21 2go5B1 LEU 58 HD13 -0.78 -0.01 -0.09 -0.04 0.93 0.02 2go5B1 LEU 58 HD23 -0.24 0.00 -0.02 -0.04 0.89 0.59 2go5B1 ASN 59 H -0.13 0.23 0.21 -0.55 8.53 8.29 2go5B1 ASN 59 HA -0.01 0.12 0.71 -0.75 4.76 4.82 2go5B1 ASN 59 HB2 -0.16 0.03 0.26 -0.04 2.88 2.96 2go5B1 ASN 59 HB3 -0.01 -0.03 0.05 -0.04 2.79 2.75 2go5B1 ASN 59 HD21 0.03 0.00 0.02 -0.04 7.03 7.03 2go5B1 ASN 59 HD22 0.03 -0.03 0.03 -0.04 7.74 7.73 2go5B1 VAL 60 H 0.06 0.28 0.23 -0.55 8.24 8.26 2go5B1 VAL 60 HA 0.10 0.25 0.91 -0.75 4.13 4.64 2go5B1 VAL 60 HB -0.11 -0.01 -0.43 -0.04 2.12 1.52 2go5B1 VAL 60 HG13 -0.02 0.01 -0.17 -0.04 0.97 0.75 2go5B1 VAL 60 HG23 -0.10 0.05 -0.38 -0.04 0.95 0.48 2go5B1 PHE 61 H -0.10 0.56 0.37 -0.55 8.34 8.62 2go5B1 PHE 61 HA 0.03 0.16 0.90 -0.75 4.62 4.96 2go5B1 PHE 61 HB2 0.02 0.01 0.08 -0.04 3.15 3.21 2go5B1 PHE 61 HB3 0.06 0.05 -0.06 -0.04 3.06 3.07 2go5B1 PHE 61 HD2 0.13 0.01 -0.19 -0.04 7.28 7.20 2go5B1 PHE 61 HE2 -0.42 -0.00 -0.09 -0.04 7.38 6.82 2go5B1 PHE 61 HZ -0.17 0.03 -0.07 -0.04 7.32 7.07 2go5B1 LEU 62 H 0.13 0.18 0.18 -0.55 8.37 8.31 2go5B1 LEU 62 HA -0.08 0.17 0.93 -0.75 4.35 4.62 2go5B1 LEU 62 HB2 -0.00 0.04 0.05 -0.04 1.64 1.69 2go5B1 LEU 62 HB3 0.04 0.00 0.20 -0.04 1.64 1.85 2go5B1 LEU 62 HG 0.01 -0.22 -0.25 -0.04 1.64 1.14 2go5B1 LEU 62 HD13 -0.04 0.08 -0.11 -0.04 0.93 0.82 2go5B1 LEU 62 HD23 0.00 0.01 -0.05 -0.04 0.89 0.81 2go5B1 GLU 63 H -0.08 0.82 0.30 -0.55 8.60 9.09 2go5B1 GLU 63 HA 0.07 0.18 0.82 -0.75 4.29 4.61 2go5B1 GLU 63 HB2 -0.07 0.02 0.11 -0.04 2.09 2.11 2go5B1 GLU 63 HB3 0.01 -0.10 0.19 -0.04 1.99 2.06 2go5B1 GLU 63 HG2 0.16 0.03 -0.04 -0.04 2.34 2.45 2go5B1 GLU 63 HG3 0.07 0.03 -0.18 -0.04 2.34 2.22 2go5B1 LYS 64 H 0.03 0.40 -0.21 -0.55 8.42 8.08 2go5B1 LYS 64 HA 0.00 0.02 0.33 -0.75 4.32 3.92 2go5B1 LYS 64 HB2 0.01 0.04 0.02 -0.04 1.87 1.90 2go5B1 LYS 64 HB3 0.02 0.03 0.11 -0.04 1.79 1.91 2go5B1 LYS 64 HG2 0.02 0.05 -0.07 -0.04 1.46 1.42 2go5B1 LYS 64 HG3 0.02 0.04 0.01 -0.04 1.46 1.48 2go5B1 LYS 64 HD2 0.04 0.12 0.10 -0.04 1.69 1.90 2go5B1 LYS 64 HD3 0.04 -0.31 0.09 -0.04 1.68 1.46 2go5B1 LYS 64 HE2 0.02 0.07 -0.00 -0.04 2.99 3.04 2go5B1 LYS 64 HE3 0.03 0.07 0.02 -0.04 2.99 3.07 2go5B1 ASN 65 H 0.02 0.01 -0.24 -0.55 8.53 7.77 2go5B1 ASN 65 HA 0.02 0.28 0.88 -0.75 4.76 5.18 2go5B1 ASN 65 HB2 0.02 -0.05 0.03 -0.04 2.88 2.83 2go5B1 ASN 65 HB3 0.02 0.02 0.05 -0.04 2.79 2.85 2go5B1 ASN 65 HD21 0.01 -0.03 -0.06 -0.04 7.03 6.92 2go5B1 ASN 65 HD22 0.01 0.09 0.01 -0.04 7.74 7.82 2go5B1 LYS 66 H 0.03 0.25 0.01 -0.55 8.42 8.16 2go5B1 LYS 66 HA 0.05 0.06 0.47 -0.75 4.32 4.14 2go5B1 LYS 66 HB2 0.04 -0.01 -0.02 -0.04 1.87 1.83 2go5B1 LYS 66 HB3 0.10 0.01 0.01 -0.04 1.79 1.87 2go5B1 LYS 66 HG2 0.03 -0.09 0.05 -0.04 1.46 1.42 2go5B1 LYS 66 HG3 0.02 -0.02 0.02 -0.04 1.46 1.44 2go5B1 LYS 66 HD2 0.06 0.02 0.00 -0.04 1.69 1.72 2go5B1 LYS 66 HD3 0.05 0.04 0.01 -0.04 1.68 1.73 2go5B1 LYS 66 HE2 0.04 -0.04 -0.03 -0.04 2.99 2.92 2go5B1 LYS 66 HE3 0.04 0.00 -0.02 -0.04 2.99 2.97 2go5B1 MET 67 H 0.08 0.16 0.17 -0.55 8.47 8.33 2go5B1 MET 67 HA 0.07 0.09 0.95 -0.75 4.52 4.89 2go5B1 MET 67 HB2 0.01 -0.06 0.07 -0.04 2.15 2.13 2go5B1 MET 67 HB3 -0.01 0.14 -0.01 -0.04 2.03 2.10 2go5B1 MET 67 HG2 0.02 0.02 0.00 -0.04 2.63 2.63 2go5B1 MET 67 HG3 0.03 0.15 -0.33 -0.04 2.56 2.36 2go5B1 MET 67 HE3 -0.01 0.01 0.04 -0.04 2.10 2.09 2go5B1 TYR 68 H 0.06 0.20 0.15 -0.55 8.29 8.16 2go5B1 TYR 68 HA -0.66 -0.00 0.46 -0.75 4.56 3.60 2go5B1 TYR 68 HB2 -0.56 -0.01 0.13 -0.04 3.06 2.57 2go5B1 TYR 68 HB3 -0.31 0.09 0.12 -0.04 2.98 2.84 2go5B1 TYR 68 HD2 -1.14 0.07 -0.06 -0.04 7.15 5.98 2go5B1 TYR 68 HE2 -0.16 0.15 -0.02 -0.04 6.85 6.78 2go5B1 SER 69 H -0.53 0.11 0.20 -0.55 8.46 7.69 2go5B1 SER 69 HA -0.21 0.13 0.31 -0.75 4.49 3.97 2go5B1 SER 69 HB2 -0.41 -0.05 0.12 -0.04 3.95 3.58 2go5B1 SER 69 HB3 -0.20 0.03 0.03 -0.04 3.93 3.74 2go5B1 ARG 70 H -1.38 0.02 -0.34 -0.55 8.46 6.21 2go5B1 ARG 70 HA -0.13 0.14 0.63 -0.75 4.34 4.23 2go5B1 ARG 70 HB2 -0.14 0.04 0.03 -0.04 1.90 1.79 2go5B1 ARG 70 HB3 0.04 0.03 0.19 -0.04 1.80 2.03 2go5B1 ARG 70 HG2 -0.10 0.01 -0.02 -0.04 1.67 1.52 2go5B1 ARG 70 HG3 -0.46 -0.13 -0.05 -0.04 1.67 0.99 2go5B1 ARG 70 HD2 0.25 -0.02 -0.17 -0.04 3.22 3.24 2go5B1 ARG 70 HD3 0.10 0.28 -0.05 -0.04 3.22 3.51 2go5B1 GLU 71 H -0.17 0.44 -0.63 -0.55 8.60 7.69 2go5B1 GLU 71 HA -0.41 0.08 0.96 -0.75 4.29 4.17 2go5B1 GLU 71 HB2 -0.05 -0.09 -0.05 -0.04 2.09 1.86 2go5B1 GLU 71 HB3 -0.10 0.29 0.19 -0.04 1.99 2.32 2go5B1 GLU 71 HG2 -0.07 0.07 0.05 -0.04 2.34 2.36 2go5B1 GLU 71 HG3 -0.18 0.22 -0.07 -0.04 2.34 2.27 2go5B1 TRP 72 H -0.02 0.15 0.03 -0.55 7.97 7.58 2go5B1 TRP 72 HA -0.02 0.09 0.37 -0.75 4.62 4.31 2go5B1 TRP 72 HB2 -0.02 -0.01 0.03 -0.04 3.23 3.19 2go5B1 TRP 72 HB3 -0.01 0.01 0.08 -0.04 3.23 3.27 2go5B1 TRP 72 HD1 -0.04 -0.02 -0.21 -0.04 7.22 6.91 2go5B1 TRP 72 HE1 -0.06 -0.01 -0.01 -0.04 10.20 10.08 2go5B1 TRP 72 HE3 0.01 0.03 0.03 -0.04 7.59 7.61 2go5B1 TRP 72 HZ2 0.05 0.01 0.02 -0.04 7.44 7.48 2go5B1 TRP 72 HZ3 0.05 0.04 0.09 -0.04 7.13 7.27 2go5B1 TRP 72 HH2 0.07 0.00 0.06 -0.04 7.19 7.28 2go5B1 ASN 73 H -1.05 -0.01 -0.20 -0.55 8.53 6.72 2go5B1 ASN 73 HA -0.03 0.03 0.45 -0.75 4.76 4.45 2go5B1 ASN 73 HB2 -0.53 0.01 0.06 -0.04 2.88 2.38 2go5B1 ASN 73 HB3 -0.44 0.07 -0.03 -0.04 2.79 2.36 2go5B1 ASN 73 HD21 -0.24 -0.05 0.04 -0.04 7.03 6.75 2go5B1 ASN 73 HD22 -0.23 0.08 0.03 -0.04 7.74 7.58 2go5B1 ARG 74 H -0.06 -0.05 0.18 -0.55 8.46 7.98 2go5B1 ARG 74 HA -0.02 0.33 0.93 -0.75 4.34 4.82 2go5B1 ARG 74 HB2 0.00 0.05 -0.07 -0.04 1.90 1.84 2go5B1 ARG 74 HB3 -0.01 -0.07 0.01 -0.04 1.80 1.69 2go5B1 ARG 74 HG2 -0.00 -0.01 0.13 -0.04 1.67 1.74 2go5B1 ARG 74 HG3 -0.00 0.09 0.07 -0.04 1.67 1.79 2go5B1 ARG 74 HD2 0.01 0.01 -0.00 -0.04 3.22 3.19 2go5B1 ARG 74 HD3 0.00 -0.05 -0.00 -0.04 3.22 3.13 2go5B1 ASP 75 H -0.07 -0.12 0.07 -0.55 8.40 7.73 2go5B1 ASP 75 HA -0.01 0.08 0.34 -0.75 4.63 4.29 2go5B1 ASP 75 HB2 -0.08 0.02 0.13 -0.04 2.71 2.74 2go5B1 ASP 75 HB3 -0.03 -0.02 -0.06 -0.04 2.70 2.56 2go5B1 VAL 76 H 0.02 0.06 0.17 -0.55 8.24 7.94 2go5B1 VAL 76 HA 0.02 0.33 0.81 -0.75 4.13 4.53 2go5B1 VAL 76 HB 0.01 0.05 0.10 -0.04 2.12 2.24 2go5B1 VAL 76 HG13 0.02 -0.00 0.14 -0.04 0.97 1.08 2go5B1 VAL 76 HG23 0.01 0.03 -0.06 -0.04 0.95 0.89 2go5B1 GLN 77 H 0.05 0.07 0.13 -0.55 8.47 8.18 2go5B1 GLN 77 HA 0.02 0.04 0.35 -0.75 4.36 4.01 2go5B1 GLN 77 HB2 0.06 0.01 0.13 -0.04 2.15 2.30 2go5B1 GLN 77 HB3 0.14 -0.08 0.05 -0.04 2.02 2.10 2go5B1 GLN 77 HG2 0.03 0.08 -0.25 -0.04 2.40 2.22 2go5B1 GLN 77 HG3 0.03 0.03 0.02 -0.04 2.39 2.42 2go5B1 GLN 77 HE21 0.11 -0.00 -0.03 -0.04 6.97 7.01 2go5B1 GLN 77 HE22 0.05 0.04 -0.01 -0.04 7.69 7.73 2go5B1 TYR 78 H 0.17 -0.14 -1.27 -0.55 8.29 6.51 2go5B1 TYR 78 HA -0.08 0.18 0.67 -0.75 4.56 4.58 2go5B1 TYR 78 HB2 -0.09 -0.16 -0.25 -0.04 3.06 2.52 2go5B1 TYR 78 HB3 -0.15 0.07 -0.14 -0.04 2.98 2.72 2go5B1 TYR 78 HD2 -0.19 -0.07 -0.18 -0.04 7.15 6.66 2go5B1 TYR 78 HE2 -0.14 0.01 -0.06 -0.04 6.85 6.62 2go5B1 ARG 79 H 0.03 0.91 0.07 -0.55 8.46 8.92 2go5B1 ARG 79 HA 0.00 0.12 1.04 -0.75 4.34 4.76 2go5B1 ARG 79 HB2 0.02 -0.02 0.19 -0.04 1.90 2.05 2go5B1 ARG 79 HB3 0.02 0.02 -0.15 -0.04 1.80 1.65 2go5B1 ARG 79 HG2 0.02 -0.08 0.19 -0.04 1.67 1.75 2go5B1 ARG 79 HG3 0.02 0.07 -0.12 -0.04 1.67 1.60 2go5B1 ARG 79 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.18 2go5B1 ARG 79 HD3 0.01 0.26 0.03 -0.04 3.22 3.47 2go5B1 GLY 80 H 0.04 0.35 0.26 -0.55 8.43 8.53 2go5B1 GLY 80 HA2 0.01 0.14 0.19 -0.51 4.01 3.84 2go5B1 GLY 80 HA3 -0.01 0.02 0.80 -0.51 4.01 4.32 2go5B1 ARG 81 H -0.05 0.26 -0.01 -0.55 8.46 8.11 2go5B1 ARG 81 HA -0.18 0.19 0.77 -0.75 4.34 4.37 2go5B1 ARG 81 HB2 -0.10 0.03 -0.27 -0.04 1.90 1.53 2go5B1 ARG 81 HB3 -0.12 -0.05 0.01 -0.04 1.80 1.60 2go5B1 ARG 81 HG2 -0.32 0.03 -0.18 -0.04 1.67 1.15 2go5B1 ARG 81 HG3 -0.70 -0.01 -0.06 -0.04 1.67 0.86 2go5B1 ARG 81 HD2 -0.55 -0.02 -0.10 -0.04 3.22 2.51 2go5B1 ARG 81 HD3 -0.52 0.00 -0.13 -0.04 3.22 2.52 2go5B1 VAL 82 H -0.25 0.45 0.24 -0.55 8.24 8.13 2go5B1 VAL 82 HA -0.19 0.13 1.15 -0.75 4.13 4.46 2go5B1 VAL 82 HB -0.13 0.02 0.02 -0.04 2.12 1.99 2go5B1 VAL 82 HG13 -0.11 0.00 -0.23 -0.04 0.97 0.58 2go5B1 VAL 82 HG23 -0.09 0.00 -0.21 -0.04 0.95 0.61 2go5B1 ARG 83 H -0.40 0.63 0.30 -0.55 8.46 8.43 2go5B1 ARG 83 HA -0.19 0.47 1.13 -0.75 4.34 4.99 2go5B1 ARG 83 HB2 -1.54 -0.09 0.18 -0.04 1.90 0.41 2go5B1 ARG 83 HB3 -0.23 0.03 -0.03 -0.04 1.80 1.53 2go5B1 ARG 83 HG2 -0.36 -0.09 -0.49 -0.04 1.67 0.69 2go5B1 ARG 83 HG3 -0.84 -0.00 -0.08 -0.04 1.67 0.70 2go5B1 ARG 83 HD2 -0.12 -0.05 -0.15 -0.04 3.22 2.85 2go5B1 ARG 83 HD3 -0.09 -0.02 -0.11 -0.04 3.22 2.96 2go5B1 VAL 84 H -0.12 0.31 0.22 -0.55 8.24 8.10 2go5B1 VAL 84 HA -0.28 0.36 1.32 -0.75 4.13 4.78 2go5B1 VAL 84 HB -0.26 0.11 -0.08 -0.04 2.12 1.85 2go5B1 VAL 84 HG13 -0.16 -0.01 -0.31 -0.04 0.97 0.45 2go5B1 VAL 84 HG23 -0.18 -0.02 -0.14 -0.04 0.95 0.57 2go5B1 GLN 85 H -0.76 0.78 0.35 -0.55 8.47 8.28 2go5B1 GLN 85 HA -0.69 0.00 0.67 -0.75 4.36 3.59 2go5B1 GLN 85 HB2 -1.95 -0.05 0.08 -0.04 2.15 0.19 2go5B1 GLN 85 HB3 -0.55 -0.03 0.26 -0.04 2.02 1.66 2go5B1 GLN 85 HG2 -0.16 0.11 -0.38 -0.04 2.40 1.92 2go5B1 GLN 85 HG3 -0.10 0.01 -0.03 -0.04 2.39 2.23 2go5B1 GLN 85 HE21 0.07 -0.10 0.03 -0.04 6.97 6.93 2go5B1 GLN 85 HE22 0.04 0.20 0.12 -0.04 7.69 8.01 2go5B1 LEU 86 H -0.14 0.11 0.19 -0.55 8.37 7.99 2go5B1 LEU 86 HA -0.10 0.16 0.84 -0.75 4.35 4.50 2go5B1 LEU 86 HB2 -0.04 -0.12 0.25 -0.04 1.64 1.69 2go5B1 LEU 86 HB3 -0.02 0.10 0.12 -0.04 1.64 1.79 2go5B1 LEU 86 HG -0.08 -0.06 -0.01 -0.04 1.64 1.46 2go5B1 LEU 86 HD13 -0.02 0.11 -0.03 -0.04 0.93 0.94 2go5B1 LEU 86 HD23 -0.09 0.04 -0.09 -0.04 0.89 0.72 2go5B1 LYS 87 H -0.02 0.06 0.12 -0.55 8.42 8.03 2go5B1 LYS 87 HA -0.01 0.15 0.49 -0.75 4.32 4.20 2go5B1 LYS 87 HB2 0.01 -0.03 -0.06 -0.04 1.87 1.75 2go5B1 LYS 87 HB3 0.01 0.07 -0.09 -0.04 1.79 1.74 2go5B1 LYS 87 HG2 0.00 0.03 -0.08 -0.04 1.46 1.38 2go5B1 LYS 87 HG3 0.00 -0.09 0.04 -0.04 1.46 1.36 2go5B1 LYS 87 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.63 2go5B1 LYS 87 HD3 0.01 0.12 0.02 -0.04 1.68 1.79 2go5B1 LYS 87 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 2go5B1 LYS 87 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 2go5B1 GLN 88 H 0.01 0.35 0.00 -0.55 8.47 8.28 2go5B1 GLN 88 HA 0.03 0.19 0.81 -0.75 4.36 4.64 2go5B1 GLN 88 HB2 0.01 -0.19 0.05 -0.04 2.15 1.98 2go5B1 GLN 88 HB3 0.02 -0.02 0.08 -0.04 2.02 2.06 2go5B1 GLN 88 HG2 -0.00 0.05 -0.21 -0.04 2.40 2.20 2go5B1 GLN 88 HG3 0.00 0.35 -0.20 -0.04 2.39 2.50 2go5B1 GLN 88 HE21 0.00 -0.00 -0.01 -0.04 6.97 6.92 2go5B1 GLN 88 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 2go5B1 GLU 89 H 0.04 0.18 0.08 -0.55 8.60 8.36 2go5B1 GLU 89 HA 0.03 0.09 0.22 -0.75 4.29 3.87 2go5B1 GLU 89 HB2 0.04 0.00 0.13 -0.04 2.09 2.22 2go5B1 GLU 89 HB3 0.02 -0.02 0.02 -0.04 1.99 1.97 2go5B1 GLU 89 HG2 0.02 -0.00 0.01 -0.04 2.34 2.32 2go5B1 GLU 89 HG3 0.02 0.02 -0.05 -0.04 2.34 2.29 2go5B1 ASP 90 H 0.02 -0.06 -0.50 -0.55 8.40 7.31 2go5B1 ASP 90 HA 0.01 0.11 0.53 -0.75 4.63 4.53 2go5B1 ASP 90 HB2 0.01 0.03 0.07 -0.04 2.71 2.78 2go5B1 ASP 90 HB3 0.01 -0.02 0.06 -0.04 2.70 2.71 2go5B1 GLY 91 H 0.01 0.22 0.03 -0.55 8.43 8.14 2go5B1 GLY 91 HA2 0.01 0.04 0.27 -0.51 4.01 3.81 2go5B1 GLY 91 HA3 0.01 0.17 0.78 -0.51 4.01 4.45 2go5B1 SER 92 H 0.01 0.03 0.03 -0.55 8.46 7.98 2go5B1 SER 92 HA 0.00 0.04 0.42 -0.75 4.49 4.20 2go5B1 SER 92 HB2 0.00 -0.04 0.05 -0.04 3.95 3.92 2go5B1 SER 92 HB3 -0.00 0.12 0.03 -0.04 3.93 4.04 2go5B1 LEU 93 H 0.00 0.06 0.15 -0.55 8.37 8.03 2go5B1 LEU 93 HA 0.00 0.08 0.32 -0.75 4.35 3.99 2go5B1 LEU 93 HB2 0.00 -0.10 -0.23 -0.04 1.64 1.27 2go5B1 LEU 93 HB3 0.02 0.15 -0.08 -0.04 1.64 1.68 2go5B1 LEU 93 HG -0.00 -0.05 0.02 -0.04 1.64 1.57 2go5B1 LEU 93 HD13 0.01 0.05 -0.06 -0.04 0.93 0.88 2go5B1 LEU 93 HD23 0.00 -0.03 0.05 -0.04 0.89 0.87 2go5B1 CYS 94 H -0.01 0.79 0.28 -0.55 8.50 9.01 2go5B1 CYS 94 HA -0.01 0.00 0.45 -0.75 4.58 4.28 2go5B1 CYS 94 HB2 -0.03 0.09 0.24 -0.04 2.97 3.22 2go5B1 CYS 94 HB3 -0.02 -0.05 0.05 -0.04 2.97 2.91 2go5B1 LEU 95 H 0.05 0.20 -0.13 -0.55 8.37 7.94 2go5B1 LEU 95 HA 0.00 0.16 0.75 -0.75 4.35 4.51 2go5B1 LEU 95 HB2 0.34 -0.02 0.06 -0.04 1.64 1.98 2go5B1 LEU 95 HB3 0.03 -0.02 -0.01 -0.04 1.64 1.60 2go5B1 LEU 95 HG 0.07 -0.05 -0.31 -0.04 1.64 1.30 2go5B1 LEU 95 HD13 0.17 0.00 -0.31 -0.04 0.93 0.75 2go5B1 LEU 95 HD23 0.01 0.25 -0.08 -0.04 0.89 1.03 2go5B1 VAL 96 H -0.03 0.24 -0.02 -0.55 8.24 7.88 2go5B1 VAL 96 HA -0.03 0.04 0.24 -0.75 4.13 3.63 2go5B1 VAL 96 HB -0.05 0.02 0.02 -0.04 2.12 2.07 2go5B1 VAL 96 HG13 -0.03 0.02 0.04 -0.04 0.97 0.96 2go5B1 VAL 96 HG23 -0.08 0.02 -0.08 -0.04 0.95 0.76 2go5B1 GLN 97 H -0.21 0.06 -0.50 -0.55 8.47 7.28 2go5B1 GLN 97 HA -0.21 0.07 0.45 -0.75 4.36 3.91 2go5B1 GLN 97 HB2 -0.54 0.02 0.10 -0.04 2.15 1.68 2go5B1 GLN 97 HB3 -0.29 -0.03 0.03 -0.04 2.02 1.69 2go5B1 GLN 97 HG2 -0.37 -0.12 -0.12 -0.04 2.40 1.75 2go5B1 GLN 97 HG3 -1.42 0.09 -0.29 -0.04 2.39 0.73 2go5B1 GLN 97 HE21 -0.17 0.05 -0.01 -0.04 6.97 6.80 2go5B1 GLN 97 HE22 -0.18 -0.03 -0.03 -0.04 7.69 7.41 2go5B1 PHE 98 H -0.05 0.70 -0.44 -0.55 8.34 7.99 2go5B1 PHE 98 HA -0.04 0.11 0.84 -0.75 4.62 4.77 2go5B1 PHE 98 HB2 -0.08 0.04 0.14 -0.04 3.15 3.20 2go5B1 PHE 98 HB3 -0.07 -0.01 0.02 -0.04 3.06 2.96 2go5B1 PHE 98 HD2 -0.09 -0.05 -0.16 -0.04 7.28 6.94 2go5B1 PHE 98 HE2 -0.18 0.04 -0.12 -0.04 7.38 7.08 2go5B1 PHE 98 HZ -1.05 0.03 -0.09 -0.04 7.32 6.17 2go5B1 PRO 99 HA 0.03 0.07 0.45 -0.51 4.44 4.47 2go5B1 PRO 99 HB2 0.02 -0.32 0.23 -0.04 2.28 2.17 2go5B1 PRO 99 HB3 0.01 0.05 0.10 -0.04 2.02 2.14 2go5B1 PRO 99 HG2 0.00 0.00 0.06 -0.04 2.03 2.05 2go5B1 PRO 99 HG3 -0.01 0.16 0.04 -0.04 2.03 2.18 2go5B1 PRO 99 HD2 0.06 -0.02 0.06 -0.04 3.68 3.73 2go5B1 PRO 99 HD3 -0.01 0.25 -0.51 -0.04 3.65 3.34 2go5B1 SER 100 H 0.03 0.06 0.07 -0.55 8.46 8.08 2go5B1 SER 100 HA 0.01 0.17 0.38 -0.75 4.49 4.29 2go5B1 SER 100 HB2 -0.00 -0.27 0.24 -0.04 3.95 3.88 2go5B1 SER 100 HB3 0.00 0.12 0.14 -0.04 3.93 4.16 2go5B1 ARG 101 H -0.02 0.13 0.19 -0.55 8.46 8.21 2go5B1 ARG 101 HA -0.04 0.24 0.73 -0.75 4.34 4.52 2go5B1 ARG 101 HB2 -0.07 0.00 0.08 -0.04 1.90 1.87 2go5B1 ARG 101 HB3 -0.06 0.08 0.07 -0.04 1.80 1.85 2go5B1 ARG 101 HG2 -0.03 0.08 0.03 -0.04 1.67 1.71 2go5B1 ARG 101 HG3 -0.03 -0.08 0.11 -0.04 1.67 1.64 2go5B1 ARG 101 HD2 -0.06 -0.00 0.07 -0.04 3.22 3.19 2go5B1 ARG 101 HD3 -0.03 0.03 0.08 -0.04 3.22 3.26 2go5B1 LYS 102 H -0.03 0.08 0.11 -0.55 8.42 8.03 2go5B1 LYS 102 HA -0.03 0.11 0.37 -0.75 4.32 4.01 2go5B1 LYS 102 HB2 -0.03 0.06 0.14 -0.04 1.87 2.00 2go5B1 LYS 102 HB3 -0.00 -0.07 0.08 -0.04 1.79 1.76 2go5B1 LYS 102 HG2 0.00 0.02 -0.05 -0.04 1.46 1.39 2go5B1 LYS 102 HG3 0.01 -0.02 -0.12 -0.04 1.46 1.29 2go5B1 LYS 102 HD2 -0.03 0.04 0.05 -0.04 1.69 1.72 2go5B1 LYS 102 HD3 -0.02 0.00 0.06 -0.04 1.68 1.68 2go5B1 LYS 102 HE2 -0.00 -0.02 0.02 -0.04 2.99 2.94 2go5B1 LYS 102 HE3 -0.00 -0.02 0.02 -0.04 2.99 2.95 2go5B1 SER 103 H 0.04 -0.04 -0.61 -0.55 8.46 7.30 2go5B1 SER 103 HA 0.11 0.07 0.28 -0.75 4.49 4.19 2go5B1 SER 103 HB2 0.24 0.20 0.02 -0.04 3.95 4.37 2go5B1 SER 103 HB3 0.09 -0.13 -0.00 -0.04 3.93 3.85 2go5B1 VAL 104 H 0.02 0.25 -0.36 -0.55 8.24 7.60 2go5B1 VAL 104 HA -0.07 0.09 0.35 -0.75 4.13 3.75 2go5B1 VAL 104 HB -0.09 -0.01 -0.04 -0.04 2.12 1.94 2go5B1 VAL 104 HG13 -0.30 -0.01 -0.12 -0.04 0.97 0.50 2go5B1 VAL 104 HG23 -0.18 0.01 0.01 -0.04 0.95 0.74 2go5B1 MET 105 H -0.01 0.54 -0.09 -0.55 8.47 8.36 2go5B1 MET 105 HA 0.01 -0.01 0.26 -0.75 4.52 4.03 2go5B1 MET 105 HB2 -0.01 0.05 0.11 -0.04 2.15 2.25 2go5B1 MET 105 HB3 -0.00 0.01 -0.08 -0.04 2.03 1.91 2go5B1 MET 105 HG2 -0.01 -0.03 -0.05 -0.04 2.63 2.49 2go5B1 MET 105 HG3 -0.06 0.10 -0.19 -0.04 2.56 2.38 2go5B1 MET 105 HE3 -0.18 -0.03 -0.12 -0.04 2.10 1.74 2go5B1 LEU 106 H 0.04 0.61 -0.13 -0.55 8.37 8.34 2go5B1 LEU 106 HA 0.01 0.01 0.26 -0.75 4.35 3.88 2go5B1 LEU 106 HB2 0.08 0.11 0.07 -0.04 1.64 1.86 2go5B1 LEU 106 HB3 0.04 -0.01 -0.06 -0.04 1.64 1.57 2go5B1 LEU 106 HG 0.02 0.07 0.05 -0.04 1.64 1.73 2go5B1 LEU 106 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.83 2go5B1 LEU 106 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.81 2go5B1 TYR 107 H 0.22 0.52 -0.20 -0.55 8.29 8.28 2go5B1 TYR 107 HA 0.07 -0.01 0.35 -0.75 4.56 4.23 2go5B1 TYR 107 HB2 0.34 0.03 0.10 -0.04 3.06 3.49 2go5B1 TYR 107 HB3 0.11 0.06 0.11 -0.04 2.98 3.22 2go5B1 TYR 107 HD2 0.06 -0.01 -0.16 -0.04 7.15 7.00 2go5B1 TYR 107 HE2 0.05 0.05 -0.10 -0.04 6.85 6.81 2go5B1 ALA 108 H 0.07 0.66 -0.33 -0.55 8.40 8.25 2go5B1 ALA 108 HA -0.09 -0.01 0.45 -0.75 4.34 3.94 2go5B1 ALA 108 HB3 0.00 0.01 0.03 -0.04 1.41 1.41 2go5B1 ALA 109 H -0.03 0.63 0.06 -0.55 8.40 8.52 2go5B1 ALA 109 HA -0.04 -0.08 0.31 -0.75 4.34 3.77 2go5B1 ALA 109 HB3 -0.02 0.09 0.02 -0.04 1.41 1.46 2go5B1 GLU 110 H -0.12 0.37 -0.54 -0.55 8.60 7.76 2go5B1 GLU 110 HA -0.07 0.15 0.61 -0.75 4.29 4.22 2go5B1 GLU 110 HB2 -0.18 0.10 0.09 -0.04 2.09 2.06 2go5B1 GLU 110 HB3 -0.11 -0.08 -0.02 -0.04 1.99 1.75 2go5B1 GLU 110 HG2 -0.04 0.01 -0.01 -0.04 2.34 2.26 2go5B1 GLU 110 HG3 -0.04 0.08 -0.03 -0.04 2.34 2.31 2go5B1 MET 111 H -0.28 0.37 -0.06 -0.55 8.47 7.95 2go5B1 MET 111 HA -0.14 0.12 0.59 -0.75 4.52 4.34 2go5B1 MET 111 HB2 -0.25 0.02 0.08 -0.04 2.15 1.96 2go5B1 MET 111 HB3 -0.12 -0.09 0.07 -0.04 2.03 1.85 2go5B1 MET 111 HG2 -1.07 0.39 0.14 -0.04 2.63 2.04 2go5B1 MET 111 HG3 -0.72 -0.03 0.01 -0.04 2.56 1.78 2go5B1 MET 111 HE3 0.01 -0.02 0.01 -0.04 2.10 2.06 2go5B1 ILE 112 H -0.09 0.53 -0.13 -0.55 8.25 8.01 2go5B1 ILE 112 HA -0.04 -0.03 0.48 -0.75 4.18 3.84 2go5B1 ILE 112 HB -0.05 0.17 0.02 -0.04 1.89 1.98 2go5B1 ILE 112 HG12 -0.04 -0.06 -0.13 -0.04 1.49 1.22 2go5B1 ILE 112 HG13 -0.06 0.40 -0.00 -0.04 1.21 1.51 2go5B1 ILE 112 HG23 -0.03 -0.05 -0.14 -0.04 0.93 0.67 2go5B1 ILE 112 HD13 -0.04 -0.05 -0.20 -0.04 0.88 0.54 2go5B1 PRO 113 HA -0.02 0.01 0.33 -0.51 4.44 4.25 2go5B1 PRO 113 HB2 -0.03 0.09 -0.01 -0.04 2.28 2.28 2go5B1 PRO 113 HB3 -0.02 -0.04 0.11 -0.04 2.02 2.04 2go5B1 PRO 113 HG2 -0.03 0.19 0.07 -0.04 2.03 2.22 2go5B1 PRO 113 HG3 -0.03 -0.13 0.04 -0.04 2.03 1.87 2go5B1 PRO 113 HD2 -0.06 0.34 -0.35 -0.04 3.68 3.56 2go5B1 PRO 113 HD3 -0.05 0.05 -0.00 -0.04 3.65 3.61 2go5B1 LYS 114 H -0.03 0.12 -1.29 -0.55 8.42 6.67 2go5B1 LYS 114 HA -0.02 0.15 0.84 -0.75 4.32 4.55 2go5B1 LYS 114 HB2 -0.03 0.25 0.05 -0.04 1.87 2.09 2go5B1 LYS 114 HB3 -0.02 -0.11 0.03 -0.04 1.79 1.65 2go5B1 LYS 114 HG2 -0.02 -0.03 -0.08 -0.04 1.46 1.29 2go5B1 LYS 114 HG3 -0.04 0.04 -0.35 -0.04 1.46 1.07 2go5B1 LYS 114 HD2 -0.05 0.02 -0.00 -0.04 1.69 1.61 2go5B1 LYS 114 HD3 -0.02 -0.09 -0.02 -0.04 1.68 1.51 2go5B1 LYS 114 HE2 -0.02 -0.07 -0.04 -0.04 2.99 2.83 2go5B1 LYS 114 HE3 -0.04 0.21 -0.02 -0.04 2.99 3.09 2go5B1 LEU 115 H -0.02 0.34 0.15 -0.55 8.37 8.29 2go5B1 LEU 115 HA -0.01 0.00 0.45 -0.75 4.35 4.04 2go5B1 LEU 115 HB2 -0.01 0.14 0.19 -0.04 1.64 1.91 2go5B1 LEU 115 HB3 -0.01 -0.17 0.03 -0.04 1.64 1.46 2go5B1 LEU 115 HG -0.02 0.17 0.14 -0.04 1.64 1.90 2go5B1 LEU 115 HD13 -0.02 0.00 0.05 -0.04 0.93 0.93 2go5B1 LEU 115 HD23 0.00 -0.01 0.00 -0.04 0.89 0.84 2go5B1 LYS 116 H -0.00 0.16 0.24 -0.55 8.42 8.27 2go5B1 LYS 116 HA -0.00 0.12 0.41 -0.75 4.32 4.10 2go5B1 LYS 116 HB2 0.00 0.02 0.07 -0.04 1.87 1.91 2go5B1 LYS 116 HB3 0.00 0.07 0.18 -0.04 1.79 2.00 2go5B1 LYS 116 HG2 0.00 0.03 -0.05 -0.04 1.46 1.40 2go5B1 LYS 116 HG3 0.00 0.05 0.03 -0.04 1.46 1.50 2go5B1 LYS 116 HD2 -0.00 -0.30 0.11 -0.04 1.69 1.46 2go5B1 LYS 116 HD3 0.00 0.06 0.05 -0.04 1.68 1.75 2go5B1 LYS 116 HE2 0.00 0.04 0.07 -0.04 2.99 3.06 2go5B1 LYS 116 HE3 0.00 0.06 0.18 -0.04 2.99 3.19 2go5B1 THR 117 H -0.00 0.06 -0.28 -0.55 8.28 7.51 2go5B1 THR 117 HA -0.00 0.05 0.27 -0.75 4.39 3.95 2go5B1 THR 117 HB -0.00 0.02 0.09 -0.04 4.32 4.39 2go5B1 THR 117 HG23 -0.00 -0.02 0.02 -0.04 1.22 1.19 2go5B1 ARG 118 H -0.01 0.80 -0.60 -0.55 8.46 8.10 2go5B1 ARG 118 HA -0.00 0.15 0.92 -0.75 4.34 4.66 2go5B1 ARG 118 HB2 -0.01 0.19 -0.05 -0.04 1.90 1.99 2go5B1 ARG 118 HB3 -0.01 -0.02 -0.07 -0.04 1.80 1.66 2go5B1 ARG 118 HG2 -0.01 -0.01 -0.20 -0.04 1.67 1.42 2go5B1 ARG 118 HG3 -0.01 -0.03 -0.10 -0.04 1.67 1.48 2go5B1 ARG 118 HD2 -0.02 0.03 -0.14 -0.04 3.22 3.05 2go5B1 ARG 118 HD3 -0.01 -0.01 -0.04 -0.04 3.22 3.12 2go5B1 THR 119 H -0.00 0.27 0.01 -0.55 8.28 8.01 2go5B1 THR 119 HA -0.00 0.11 0.52 -0.75 4.39 4.26 2go5B1 THR 119 HB -0.00 -0.06 0.07 -0.04 4.32 4.28 2go5B1 THR 119 HG23 -0.01 0.05 -0.13 -0.04 1.22 1.09 2go5B1 GLN 120 H -0.00 0.42 -0.22 -0.55 8.47 8.12 2go5B1 GLN 120 HA 0.00 -0.01 0.08 -0.75 4.36 3.67 2go5B1 GLN 120 HB2 0.00 0.08 -0.19 -0.04 2.15 2.00 2go5B1 GLN 120 HB3 0.00 -0.05 -0.02 -0.04 2.02 1.91 2go5B1 GLN 120 HG2 -0.00 0.25 0.01 -0.04 2.40 2.61 2go5B1 GLN 120 HG3 0.00 -0.01 -0.03 -0.04 2.39 2.31 2go5B1 GLN 120 HE21 0.00 -0.03 -0.05 -0.04 6.97 6.85 2go5B1 GLN 120 HE22 0.00 -0.01 -0.04 -0.04 7.69 7.60