============================================================================= 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. TYR 14 0.840 -2.370 12.439 1.675 -99.200 -91.000 PHE 20 1.000 -0.912 9.470 -8.514 -99.200 -91.000 PHE 26 1.000 3.894 -2.460 -3.373 -99.200 -91.000 TRP 57 1.040 7.071 9.207 -7.505 -99.200 -91.000 TRP6 57 1.020 5.357 10.173 -8.785 -99.200 -91.000 PHE 67 1.000 9.630 5.680 0.865 -99.200 -91.000 TYR 69 0.840 9.167 -0.018 -7.306 -99.200 -91.000 PHE 72 1.000 4.059 -3.085 -8.525 -99.200 -91.000 TYR 76 0.840 -9.903 7.970 -6.083 -99.200 -91.000 HIS 82 0.900 -19.522 14.331 -17.687 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ug1A14 GLY 1 HA2 0.01 0.01 0.16 -0.51 4.01 3.67 1ug1A14 GLY 1 HA3 0.01 -0.07 0.21 -0.51 4.01 3.65 1ug1A14 SER 2 H 0.01 0.20 -0.03 -0.55 8.46 8.09 1ug1A14 SER 2 HA 0.01 0.05 0.67 -0.75 4.49 4.47 1ug1A14 SER 2 HB2 0.01 0.04 -0.10 -0.04 3.95 3.86 1ug1A14 SER 2 HB3 0.01 -0.05 0.13 -0.04 3.93 3.97 1ug1A14 SER 3 H 0.01 0.12 0.09 -0.55 8.46 8.14 1ug1A14 SER 3 HA 0.01 0.33 0.87 -0.75 4.49 4.94 1ug1A14 SER 3 HB2 0.01 0.04 0.03 -0.04 3.95 3.99 1ug1A14 SER 3 HB3 0.01 0.08 0.06 -0.04 3.93 4.04 1ug1A14 GLY 4 H 0.01 0.11 0.14 -0.55 8.43 8.14 1ug1A14 GLY 4 HA2 0.02 0.15 0.43 -0.51 4.01 4.10 1ug1A14 GLY 4 HA3 0.01 0.10 0.32 -0.51 4.01 3.94 1ug1A14 SER 5 H 0.01 0.08 -0.05 -0.55 8.46 7.96 1ug1A14 SER 5 HA 0.01 0.10 0.29 -0.75 4.49 4.13 1ug1A14 SER 5 HB2 0.01 0.02 0.10 -0.04 3.95 4.04 1ug1A14 SER 5 HB3 0.01 -0.02 -0.00 -0.04 3.93 3.88 1ug1A14 SER 6 H 0.01 0.10 -0.63 -0.55 8.46 7.39 1ug1A14 SER 6 HA 0.01 0.04 0.42 -0.75 4.49 4.20 1ug1A14 SER 6 HB2 0.02 -0.06 0.05 -0.04 3.95 3.91 1ug1A14 SER 6 HB3 0.01 0.07 0.12 -0.04 3.93 4.09 1ug1A14 GLY 7 H 0.01 0.50 -0.05 -0.55 8.43 8.33 1ug1A14 GLY 7 HA2 -0.03 0.01 0.36 -0.51 4.01 3.85 1ug1A14 GLY 7 HA3 -0.00 0.03 0.38 -0.51 4.01 3.90 1ug1A14 ALA 8 H 0.00 0.40 -0.59 -0.55 8.40 7.68 1ug1A14 ALA 8 HA 0.00 0.11 0.63 -0.75 4.34 4.32 1ug1A14 ALA 8 HB3 0.01 -0.00 0.02 -0.04 1.41 1.40 1ug1A14 SER 9 H 0.00 0.33 -0.01 -0.55 8.46 8.24 1ug1A14 SER 9 HA 0.00 0.08 0.65 -0.75 4.49 4.46 1ug1A14 SER 9 HB2 0.01 0.04 0.16 -0.04 3.95 4.13 1ug1A14 SER 9 HB3 -0.00 -0.06 0.10 -0.04 3.93 3.93 1ug1A14 LEU 10 H 0.01 0.85 0.02 -0.55 8.37 8.69 1ug1A14 LEU 10 HA 0.18 -0.05 0.33 -0.75 4.35 4.05 1ug1A14 LEU 10 HB2 -0.07 0.18 -0.05 -0.04 1.64 1.66 1ug1A14 LEU 10 HB3 -0.02 -0.02 -0.10 -0.04 1.64 1.46 1ug1A14 LEU 10 HG 0.02 0.14 -0.22 -0.04 1.64 1.55 1ug1A14 LEU 10 HD13 -0.05 -0.03 -0.20 -0.04 0.93 0.60 1ug1A14 LEU 10 HD23 0.11 -0.05 -0.01 -0.04 0.89 0.90 1ug1A14 LEU 11 H -0.03 0.15 -0.89 -0.55 8.37 7.05 1ug1A14 LEU 11 HA -0.05 0.10 0.36 -0.75 4.35 4.00 1ug1A14 LEU 11 HB2 -0.01 0.16 0.05 -0.04 1.64 1.80 1ug1A14 LEU 11 HB3 -0.00 -0.06 0.02 -0.04 1.64 1.55 1ug1A14 LEU 11 HG -0.15 0.03 -0.04 -0.04 1.64 1.45 1ug1A14 LEU 11 HD13 0.03 0.03 0.07 -0.04 0.93 1.02 1ug1A14 LEU 11 HD23 -0.15 -0.02 -0.04 -0.04 0.89 0.64 1ug1A14 ALA 12 H -0.00 0.33 -0.12 -0.55 8.40 8.06 1ug1A14 ALA 12 HA -0.01 0.10 0.66 -0.75 4.34 4.33 1ug1A14 ALA 12 HB3 -0.01 -0.03 0.09 -0.04 1.41 1.42 1ug1A14 ARG 13 H -0.01 0.82 0.12 -0.55 8.46 8.84 1ug1A14 ARG 13 HA -0.14 -0.03 0.35 -0.75 4.34 3.77 1ug1A14 ARG 13 HB2 0.04 -0.02 -0.05 -0.04 1.90 1.83 1ug1A14 ARG 13 HB3 -0.37 0.00 -0.07 -0.04 1.80 1.31 1ug1A14 ARG 13 HG2 -0.10 -0.00 -0.01 -0.04 1.67 1.52 1ug1A14 ARG 13 HG3 -0.03 -0.07 -0.07 -0.04 1.67 1.46 1ug1A14 ARG 13 HD2 -0.08 -0.05 -0.04 -0.04 3.22 3.00 1ug1A14 ARG 13 HD3 -0.39 0.05 -0.04 -0.04 3.22 2.80 1ug1A14 TYR 14 H 0.15 0.56 -0.08 -0.55 8.29 8.37 1ug1A14 TYR 14 HA -0.03 0.14 0.86 -0.75 4.56 4.78 1ug1A14 TYR 14 HB2 -0.05 0.12 0.04 -0.04 3.06 3.13 1ug1A14 TYR 14 HB3 -0.02 0.04 -0.02 -0.04 2.98 2.94 1ug1A14 TYR 14 HD2 -0.03 0.05 0.01 -0.04 7.15 7.14 1ug1A14 TYR 14 HE2 -0.03 -0.07 -0.01 -0.04 6.85 6.70 1ug1A14 PRO 15 HA 0.02 0.25 0.51 -0.51 4.44 4.70 1ug1A14 PRO 15 HB2 0.02 -0.21 0.08 -0.04 2.28 2.13 1ug1A14 PRO 15 HB3 0.01 0.07 0.11 -0.04 2.02 2.16 1ug1A14 PRO 15 HG2 0.05 -0.02 -0.02 -0.04 2.03 2.00 1ug1A14 PRO 15 HG3 0.02 0.06 0.05 -0.04 2.03 2.13 1ug1A14 PRO 15 HD2 0.18 0.12 0.13 -0.04 3.68 4.07 1ug1A14 PRO 15 HD3 0.05 0.20 0.20 -0.04 3.65 4.07 1ug1A14 PRO 16 HA -0.01 0.18 0.56 -0.51 4.44 4.66 1ug1A14 PRO 16 HB2 0.01 0.04 0.01 -0.04 2.28 2.30 1ug1A14 PRO 16 HB3 0.03 0.04 0.12 -0.04 2.02 2.17 1ug1A14 PRO 16 HG2 0.01 0.01 0.09 -0.04 2.03 2.09 1ug1A14 PRO 16 HG3 0.01 0.06 0.10 -0.04 2.03 2.16 1ug1A14 PRO 16 HD2 0.01 0.03 0.24 -0.04 3.68 3.91 1ug1A14 PRO 16 HD3 0.01 0.25 0.25 -0.04 3.65 4.11 1ug1A14 GLU 17 H 0.00 0.13 -0.11 -0.55 8.60 8.08 1ug1A14 GLU 17 HA -0.04 0.18 0.53 -0.75 4.29 4.21 1ug1A14 GLU 17 HB2 0.03 0.02 0.12 -0.04 2.09 2.22 1ug1A14 GLU 17 HB3 0.01 -0.02 0.08 -0.04 1.99 2.02 1ug1A14 GLU 17 HG2 0.02 -0.07 -0.07 -0.04 2.34 2.18 1ug1A14 GLU 17 HG3 0.03 0.04 -0.15 -0.04 2.34 2.21 1ug1A14 LYS 18 H -0.01 0.18 -0.81 -0.55 8.42 7.23 1ug1A14 LYS 18 HA 0.25 0.15 0.72 -0.75 4.32 4.68 1ug1A14 LYS 18 HB2 0.12 0.05 -0.00 -0.04 1.87 1.99 1ug1A14 LYS 18 HB3 0.11 0.19 0.13 -0.04 1.79 2.18 1ug1A14 LYS 18 HG2 0.07 0.11 -0.29 -0.04 1.46 1.31 1ug1A14 LYS 18 HG3 0.05 -0.21 -0.44 -0.04 1.46 0.82 1ug1A14 LYS 18 HD2 0.06 -0.01 -0.01 -0.04 1.69 1.69 1ug1A14 LYS 18 HD3 0.04 0.13 -0.01 -0.04 1.68 1.80 1ug1A14 LYS 18 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.88 1ug1A14 LYS 18 HE3 0.01 -0.05 -0.08 -0.04 2.99 2.83 1ug1A14 LEU 19 H -0.17 0.24 -0.28 -0.55 8.37 7.61 1ug1A14 LEU 19 HA -0.08 0.15 1.03 -0.75 4.35 4.70 1ug1A14 LEU 19 HB2 -0.08 -0.06 0.24 -0.04 1.64 1.70 1ug1A14 LEU 19 HB3 -0.21 -0.10 0.01 -0.04 1.64 1.30 1ug1A14 LEU 19 HG -0.02 0.16 -0.28 -0.04 1.64 1.46 1ug1A14 LEU 19 HD13 -0.08 0.03 -0.17 -0.04 0.93 0.67 1ug1A14 LEU 19 HD23 -0.21 -0.02 -0.24 -0.04 0.89 0.39 1ug1A14 PHE 20 H 0.11 0.58 0.41 -0.55 8.34 8.88 1ug1A14 PHE 20 HA 0.11 0.11 1.22 -0.75 4.62 5.31 1ug1A14 PHE 20 HB2 0.03 -0.12 -0.04 -0.04 3.15 2.98 1ug1A14 PHE 20 HB3 0.06 0.02 -0.07 -0.04 3.06 3.03 1ug1A14 PHE 20 HD2 0.07 -0.05 -0.59 -0.04 7.28 6.67 1ug1A14 PHE 20 HE2 0.12 0.03 -0.12 -0.04 7.38 7.37 1ug1A14 PHE 20 HZ 0.22 0.00 -0.08 -0.04 7.32 7.43 1ug1A14 GLN 21 H 0.24 0.53 0.33 -0.55 8.47 9.02 1ug1A14 GLN 21 HA 0.11 0.13 1.06 -0.75 4.36 4.91 1ug1A14 GLN 21 HB2 0.34 -0.08 -0.01 -0.04 2.15 2.36 1ug1A14 GLN 21 HB3 0.15 0.03 -0.10 -0.04 2.02 2.06 1ug1A14 GLN 21 HG2 0.11 0.15 -0.07 -0.04 2.40 2.56 1ug1A14 GLN 21 HG3 0.12 -0.01 -0.02 -0.04 2.39 2.44 1ug1A14 GLN 21 HE21 0.09 -0.06 -0.03 -0.04 6.97 6.93 1ug1A14 GLN 21 HE22 0.10 0.01 -0.06 -0.04 7.69 7.69 1ug1A14 ALA 22 H 0.09 0.54 0.08 -0.55 8.40 8.56 1ug1A14 ALA 22 HA 0.11 0.08 0.67 -0.75 4.34 4.44 1ug1A14 ALA 22 HB3 0.08 0.06 -0.13 -0.04 1.41 1.37 1ug1A14 GLU 23 H 0.14 0.61 0.35 -0.55 8.60 9.14 1ug1A14 GLU 23 HA 0.08 0.02 0.28 -0.75 4.29 3.91 1ug1A14 GLU 23 HB2 0.10 0.16 -0.08 -0.04 2.09 2.23 1ug1A14 GLU 23 HB3 0.05 -0.11 -0.09 -0.04 1.99 1.80 1ug1A14 GLU 23 HG2 0.06 -0.06 -0.09 -0.04 2.34 2.20 1ug1A14 GLU 23 HG3 0.06 0.15 -0.51 -0.04 2.34 2.01 1ug1A14 ARG 24 H 0.20 0.23 -0.11 -0.55 8.46 8.23 1ug1A14 ARG 24 HA 0.09 0.20 0.74 -0.75 4.34 4.63 1ug1A14 ARG 24 HB2 0.11 -0.09 0.07 -0.04 1.90 1.95 1ug1A14 ARG 24 HB3 0.08 0.09 -0.08 -0.04 1.80 1.85 1ug1A14 ARG 24 HG2 0.23 -0.01 -0.08 -0.04 1.67 1.76 1ug1A14 ARG 24 HG3 0.34 0.00 -0.29 -0.04 1.67 1.68 1ug1A14 ARG 24 HD2 0.06 0.01 -0.08 -0.04 3.22 3.17 1ug1A14 ARG 24 HD3 -0.02 0.03 -0.10 -0.04 3.22 3.09 1ug1A14 ASN 25 H 0.09 0.15 0.11 -0.55 8.53 8.34 1ug1A14 ASN 25 HA 0.10 -0.01 0.52 -0.75 4.76 4.62 1ug1A14 ASN 25 HB2 0.06 -0.01 0.22 -0.04 2.88 3.11 1ug1A14 ASN 25 HB3 0.05 0.04 0.08 -0.04 2.79 2.92 1ug1A14 ASN 25 HD21 0.03 -0.03 0.04 -0.04 7.03 7.03 1ug1A14 ASN 25 HD22 0.03 0.04 0.01 -0.04 7.74 7.78 1ug1A14 PHE 26 H 0.21 0.27 0.25 -0.55 8.34 8.52 1ug1A14 PHE 26 HA -0.10 0.08 0.60 -0.75 4.62 4.44 1ug1A14 PHE 26 HB2 -0.04 0.11 0.02 -0.04 3.15 3.19 1ug1A14 PHE 26 HB3 -0.06 -0.06 0.09 -0.04 3.06 2.99 1ug1A14 PHE 26 HD2 -0.34 -0.04 -0.41 -0.04 7.28 6.45 1ug1A14 PHE 26 HE2 -0.38 -0.18 -0.18 -0.04 7.38 6.60 1ug1A14 PHE 26 HZ -0.33 -0.03 0.05 -0.04 7.32 6.97 1ug1A14 ASN 27 H -0.75 0.20 0.13 -0.55 8.53 7.57 1ug1A14 ASN 27 HA 0.00 0.14 0.99 -0.75 4.76 5.13 1ug1A14 ASN 27 HB2 -0.09 0.08 -0.06 -0.04 2.88 2.76 1ug1A14 ASN 27 HB3 -0.09 0.04 -0.06 -0.04 2.79 2.65 1ug1A14 ASN 27 HD21 -0.14 0.12 -0.25 -0.04 7.03 6.71 1ug1A14 ASN 27 HD22 -0.18 -0.03 -0.05 -0.04 7.74 7.44 1ug1A14 ALA 28 H 0.07 0.09 -0.03 -0.55 8.40 7.99 1ug1A14 ALA 28 HA 0.23 -0.08 0.16 -0.75 4.34 3.91 1ug1A14 ALA 28 HB3 0.06 0.04 -0.20 -0.04 1.41 1.28 1ug1A14 ALA 29 H 0.02 -0.07 0.23 -0.55 8.40 8.02 1ug1A14 ALA 29 HA -0.04 0.23 0.89 -0.75 4.34 4.66 1ug1A14 ALA 29 HB3 -0.06 0.00 0.06 -0.04 1.41 1.38 1ug1A14 GLN 30 H 0.02 -0.09 0.18 -0.55 8.47 8.03 1ug1A14 GLN 30 HA -0.01 0.31 0.83 -0.75 4.36 4.74 1ug1A14 GLN 30 HB2 -0.00 0.00 0.14 -0.04 2.15 2.25 1ug1A14 GLN 30 HB3 -0.04 -0.20 0.23 -0.04 2.02 1.96 1ug1A14 GLN 30 HG2 -0.00 0.04 0.06 -0.04 2.40 2.45 1ug1A14 GLN 30 HG3 0.01 0.08 -0.10 -0.04 2.39 2.34 1ug1A14 GLN 30 HE21 0.04 -0.10 0.02 -0.04 6.97 6.89 1ug1A14 GLN 30 HE22 0.11 0.03 -0.02 -0.04 7.69 7.77 1ug1A14 ASP 31 H -0.04 0.15 0.19 -0.55 8.40 8.15 1ug1A14 ASP 31 HA -0.02 0.24 0.58 -0.75 4.63 4.67 1ug1A14 ASP 31 HB2 -0.03 -0.00 0.12 -0.04 2.71 2.76 1ug1A14 ASP 31 HB3 -0.06 -0.01 0.03 -0.04 2.70 2.62 1ug1A14 LEU 32 H -0.09 -0.07 -0.05 -0.55 8.37 7.62 1ug1A14 LEU 32 HA -0.11 0.29 0.72 -0.75 4.35 4.49 1ug1A14 LEU 32 HB2 -0.35 -0.04 0.02 -0.04 1.64 1.23 1ug1A14 LEU 32 HB3 -0.91 0.03 0.07 -0.04 1.64 0.80 1ug1A14 LEU 32 HG -0.23 -0.11 -0.02 -0.04 1.64 1.23 1ug1A14 LEU 32 HD13 -0.59 0.01 -0.03 -0.04 0.93 0.27 1ug1A14 LEU 32 HD23 -0.26 0.04 -0.06 -0.04 0.89 0.58 1ug1A14 ASP 33 H -0.00 -0.01 -0.49 -0.55 8.40 7.35 1ug1A14 ASP 33 HA 0.04 0.14 0.76 -0.75 4.63 4.81 1ug1A14 ASP 33 HB2 0.08 0.03 0.13 -0.04 2.71 2.91 1ug1A14 ASP 33 HB3 0.31 0.10 0.04 -0.04 2.70 3.10 1ug1A14 VAL 34 H -0.05 0.24 0.05 -0.55 8.24 7.93 1ug1A14 VAL 34 HA 0.04 0.17 0.84 -0.75 4.13 4.42 1ug1A14 VAL 34 HB 0.01 0.03 -0.03 -0.04 2.12 2.08 1ug1A14 VAL 34 HG13 0.02 0.01 -0.42 -0.04 0.97 0.54 1ug1A14 VAL 34 HG23 -0.06 0.01 -0.19 -0.04 0.95 0.68 1ug1A14 SER 35 H 0.05 0.13 0.10 -0.55 8.46 8.20 1ug1A14 SER 35 HA 0.18 0.04 0.33 -0.75 4.49 4.29 1ug1A14 SER 35 HB2 0.04 -0.01 0.08 -0.04 3.95 4.02 1ug1A14 SER 35 HB3 0.05 0.10 0.08 -0.04 3.93 4.12 1ug1A14 LEU 36 H 0.16 0.64 0.31 -0.55 8.37 8.94 1ug1A14 LEU 36 HA 0.02 0.12 0.77 -0.75 4.35 4.50 1ug1A14 LEU 36 HB2 -0.03 -0.05 -0.03 -0.04 1.64 1.49 1ug1A14 LEU 36 HB3 -0.01 0.06 -0.04 -0.04 1.64 1.61 1ug1A14 LEU 36 HG -0.12 0.24 -0.57 -0.04 1.64 1.15 1ug1A14 LEU 36 HD13 -0.25 -0.02 -0.23 -0.04 0.93 0.39 1ug1A14 LEU 36 HD23 -0.04 -0.02 -0.03 -0.04 0.89 0.75 1ug1A14 LEU 37 H 0.03 0.17 0.18 -0.55 8.37 8.21 1ug1A14 LEU 37 HA 0.06 0.19 0.93 -0.75 4.35 4.77 1ug1A14 LEU 37 HB2 0.03 -0.00 0.18 -0.04 1.64 1.80 1ug1A14 LEU 37 HB3 0.04 -0.04 0.08 -0.04 1.64 1.68 1ug1A14 LEU 37 HG 0.03 0.02 -0.10 -0.04 1.64 1.55 1ug1A14 LEU 37 HD13 0.02 0.01 -0.01 -0.04 0.93 0.92 1ug1A14 LEU 37 HD23 0.04 0.04 -0.04 -0.04 0.89 0.88 1ug1A14 GLU 38 H 0.07 0.11 0.02 -0.55 8.60 8.26 1ug1A14 GLU 38 HA 0.09 0.23 -0.03 -0.75 4.29 3.83 1ug1A14 GLU 38 HB2 0.06 0.26 -0.06 -0.04 2.09 2.31 1ug1A14 GLU 38 HB3 0.08 -0.27 -0.10 -0.04 1.99 1.65 1ug1A14 GLU 38 HG2 0.05 -0.14 0.07 -0.04 2.34 2.27 1ug1A14 GLU 38 HG3 0.05 0.04 -0.15 -0.04 2.34 2.23 1ug1A14 GLY 39 H 0.05 -0.23 -0.74 -0.55 8.43 6.96 1ug1A14 GLY 39 HA2 0.06 0.22 0.65 -0.51 4.01 4.43 1ug1A14 GLY 39 HA3 0.05 -0.08 0.19 -0.51 4.01 3.65 1ug1A14 ASP 40 H 0.04 -0.00 -0.04 -0.55 8.40 7.85 1ug1A14 ASP 40 HA 0.03 -0.04 0.39 -0.75 4.63 4.25 1ug1A14 ASP 40 HB2 0.03 0.13 0.28 -0.04 2.71 3.10 1ug1A14 ASP 40 HB3 0.00 0.12 -0.00 -0.04 2.70 2.78 1ug1A14 LEU 41 H 0.00 0.06 0.26 -0.55 8.37 8.15 1ug1A14 LEU 41 HA 0.02 0.18 1.01 -0.75 4.35 4.81 1ug1A14 LEU 41 HB2 0.02 0.06 0.05 -0.04 1.64 1.73 1ug1A14 LEU 41 HB3 -0.07 -0.07 0.12 -0.04 1.64 1.58 1ug1A14 LEU 41 HG -0.48 0.00 -0.03 -0.04 1.64 1.09 1ug1A14 LEU 41 HD13 -0.26 0.04 -0.14 -0.04 0.93 0.52 1ug1A14 LEU 41 HD23 0.02 0.03 -0.12 -0.04 0.89 0.77 1ug1A14 VAL 42 H -0.05 0.67 0.37 -0.55 8.24 8.68 1ug1A14 VAL 42 HA -0.14 0.15 0.76 -0.75 4.13 4.14 1ug1A14 VAL 42 HB -0.14 -0.11 -0.01 -0.04 2.12 1.82 1ug1A14 VAL 42 HG13 -0.06 0.00 -0.41 -0.04 0.97 0.46 1ug1A14 VAL 42 HG23 -0.02 -0.02 -0.25 -0.04 0.95 0.62 1ug1A14 GLY 43 H -0.48 0.15 0.23 -0.55 8.43 7.78 1ug1A14 GLY 43 HA2 -0.17 0.26 1.24 -0.51 4.01 4.82 1ug1A14 GLY 43 HA3 -0.88 0.02 0.39 -0.51 4.01 3.02 1ug1A14 VAL 44 H 0.18 0.24 0.15 -0.55 8.24 8.26 1ug1A14 VAL 44 HA -0.05 -0.05 0.37 -0.75 4.13 3.65 1ug1A14 VAL 44 HB 0.33 0.04 0.10 -0.04 2.12 2.55 1ug1A14 VAL 44 HG13 -0.19 -0.01 -0.29 -0.04 0.97 0.44 1ug1A14 VAL 44 HG23 0.00 -0.01 -0.09 -0.04 0.95 0.81 1ug1A14 ILE 45 H -0.12 0.58 0.45 -0.55 8.25 8.61 1ug1A14 ILE 45 HA 0.03 0.22 0.99 -0.75 4.18 4.66 1ug1A14 ILE 45 HB -0.09 -0.02 0.08 -0.04 1.89 1.82 1ug1A14 ILE 45 HG12 0.27 -0.03 0.01 -0.04 1.49 1.70 1ug1A14 ILE 45 HG13 0.05 0.34 -0.11 -0.04 1.21 1.45 1ug1A14 ILE 45 HG23 -0.02 -0.03 -0.09 -0.04 0.93 0.75 1ug1A14 ILE 45 HD13 0.01 -0.06 -0.08 -0.04 0.88 0.70 1ug1A14 LYS 46 H -0.19 0.30 0.34 -0.55 8.42 8.31 1ug1A14 LYS 46 HA -0.21 0.23 1.04 -0.75 4.32 4.63 1ug1A14 LYS 46 HB2 -0.17 -0.05 0.16 -0.04 1.87 1.77 1ug1A14 LYS 46 HB3 -0.16 0.17 0.15 -0.04 1.79 1.91 1ug1A14 LYS 46 HG2 -0.10 -0.01 0.08 -0.04 1.46 1.39 1ug1A14 LYS 46 HG3 -0.08 0.07 -0.08 -0.04 1.46 1.33 1ug1A14 LYS 46 HD2 -0.02 0.04 0.03 -0.04 1.69 1.69 1ug1A14 LYS 46 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 1ug1A14 LYS 46 HE2 -0.04 -0.01 -0.06 -0.04 2.99 2.83 1ug1A14 LYS 46 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.91 1ug1A14 LYS 47 H -0.41 0.22 0.12 -0.55 8.42 7.79 1ug1A14 LYS 47 HA -2.07 0.14 0.74 -0.75 4.32 2.38 1ug1A14 LYS 47 HB2 -0.58 -0.01 0.12 -0.04 1.87 1.37 1ug1A14 LYS 47 HB3 -1.30 0.02 0.20 -0.04 1.79 0.66 1ug1A14 LYS 47 HG2 -1.81 0.02 -0.11 -0.04 1.46 -0.49 1ug1A14 LYS 47 HG3 -0.66 0.03 -0.12 -0.04 1.46 0.66 1ug1A14 LYS 47 HD2 -0.37 -0.00 -0.01 -0.04 1.69 1.27 1ug1A14 LYS 47 HD3 -0.67 -0.02 0.02 -0.04 1.68 0.96 1ug1A14 LYS 47 HE2 -0.37 -0.01 -0.03 -0.04 2.99 2.54 1ug1A14 LYS 47 HE3 -0.29 0.04 -0.07 -0.04 2.99 2.63 1ug1A14 LYS 48 H -0.22 0.13 -0.57 -0.55 8.42 7.20 1ug1A14 LYS 48 HA 0.16 0.33 0.55 -0.75 4.32 4.60 1ug1A14 LYS 48 HB2 0.07 -0.14 0.02 -0.04 1.87 1.77 1ug1A14 LYS 48 HB3 -0.02 0.18 -0.28 -0.04 1.79 1.63 1ug1A14 LYS 48 HG2 -0.04 -0.00 -0.15 -0.04 1.46 1.23 1ug1A14 LYS 48 HG3 -0.03 -0.06 -0.16 -0.04 1.46 1.17 1ug1A14 LYS 48 HD2 0.04 0.09 -0.27 -0.04 1.69 1.51 1ug1A14 LYS 48 HD3 0.05 -0.16 -0.04 -0.04 1.68 1.49 1ug1A14 LYS 48 HE2 0.01 -0.00 -0.07 -0.04 2.99 2.89 1ug1A14 LYS 48 HE3 0.00 0.00 -0.09 -0.04 2.99 2.86 1ug1A14 ASP 49 H 0.16 0.36 0.31 -0.55 8.40 8.69 1ug1A14 ASP 49 HA 0.31 0.19 0.59 -0.75 4.63 4.96 1ug1A14 ASP 49 HB2 0.17 -0.23 0.03 -0.04 2.71 2.64 1ug1A14 ASP 49 HB3 0.29 0.07 0.02 -0.04 2.70 3.04 1ug1A14 PRO 50 HA 0.06 0.14 0.46 -0.51 4.44 4.59 1ug1A14 PRO 50 HB2 0.05 0.04 0.23 -0.04 2.28 2.56 1ug1A14 PRO 50 HB3 0.07 0.06 0.11 -0.04 2.02 2.21 1ug1A14 PRO 50 HG2 0.05 0.03 0.08 -0.04 2.03 2.15 1ug1A14 PRO 50 HG3 0.17 0.07 0.08 -0.04 2.03 2.30 1ug1A14 PRO 50 HD2 0.22 0.06 0.09 -0.04 3.68 4.01 1ug1A14 PRO 50 HD3 0.45 0.17 0.20 -0.04 3.65 4.42 1ug1A14 MET 51 H 0.07 0.46 -0.10 -0.55 8.47 8.34 1ug1A14 MET 51 HA 0.03 0.13 0.46 -0.75 4.52 4.39 1ug1A14 MET 51 HB2 0.05 -0.14 -0.33 -0.04 2.15 1.69 1ug1A14 MET 51 HB3 0.04 0.02 -0.15 -0.04 2.03 1.89 1ug1A14 MET 51 HG2 0.02 0.15 0.29 -0.04 2.63 3.05 1ug1A14 MET 51 HG3 0.01 -0.03 -0.16 -0.04 2.56 2.34 1ug1A14 MET 51 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.07 1ug1A14 GLY 52 H 0.08 0.01 0.07 -0.55 8.43 8.04 1ug1A14 GLY 52 HA2 0.06 0.05 0.31 -0.51 4.01 3.92 1ug1A14 GLY 52 HA3 0.05 0.24 0.90 -0.51 4.01 4.69 1ug1A14 SER 53 H 0.11 0.16 0.19 -0.55 8.46 8.36 1ug1A14 SER 53 HA 0.10 0.20 0.91 -0.75 4.49 4.95 1ug1A14 SER 53 HB2 0.12 -0.03 -0.10 -0.04 3.95 3.90 1ug1A14 SER 53 HB3 0.18 -0.02 0.10 -0.04 3.93 4.15 1ug1A14 GLN 54 H 0.13 0.19 0.16 -0.55 8.47 8.40 1ug1A14 GLN 54 HA 0.32 0.31 0.78 -0.75 4.36 5.02 1ug1A14 GLN 54 HB2 0.31 0.09 0.10 -0.04 2.15 2.61 1ug1A14 GLN 54 HB3 0.17 0.02 0.11 -0.04 2.02 2.28 1ug1A14 GLN 54 HG2 0.10 0.02 0.06 -0.04 2.40 2.53 1ug1A14 GLN 54 HG3 0.10 -0.16 0.11 -0.04 2.39 2.40 1ug1A14 GLN 54 HE21 0.05 -0.03 -0.30 -0.04 6.97 6.65 1ug1A14 GLN 54 HE22 0.04 0.02 -0.07 -0.04 7.69 7.63 1ug1A14 ASN 55 H 0.12 -0.02 -0.00 -0.55 8.53 8.09 1ug1A14 ASN 55 HA -0.04 0.11 0.35 -0.75 4.76 4.43 1ug1A14 ASN 55 HB2 0.10 -0.04 0.03 -0.04 2.88 2.93 1ug1A14 ASN 55 HB3 -0.01 0.01 -0.00 -0.04 2.79 2.74 1ug1A14 ASN 55 HD21 -0.07 0.01 0.05 -0.04 7.03 6.98 1ug1A14 ASN 55 HD22 -0.04 0.04 0.02 -0.04 7.74 7.72 1ug1A14 ARG 56 H 0.23 0.04 -0.54 -0.55 8.46 7.64 1ug1A14 ARG 56 HA 0.21 0.13 0.76 -0.75 4.34 4.69 1ug1A14 ARG 56 HB2 0.33 -0.06 -0.17 -0.04 1.90 1.96 1ug1A14 ARG 56 HB3 0.28 -0.02 -0.10 -0.04 1.80 1.91 1ug1A14 ARG 56 HG2 0.23 0.05 -0.37 -0.04 1.67 1.53 1ug1A14 ARG 56 HG3 -0.10 -0.03 -0.43 -0.04 1.67 1.07 1ug1A14 ARG 56 HD2 -0.03 0.10 -0.35 -0.04 3.22 2.90 1ug1A14 ARG 56 HD3 -0.07 -0.02 -0.19 -0.04 3.22 2.90 1ug1A14 TRP 57 H 0.10 0.52 0.18 -0.55 7.97 8.22 1ug1A14 TRP 57 HA -0.15 0.16 0.87 -0.75 4.62 4.76 1ug1A14 TRP 57 HB2 -0.17 -0.03 0.08 -0.04 3.23 3.07 1ug1A14 TRP 57 HB3 -0.19 0.11 0.07 -0.04 3.23 3.18 1ug1A14 TRP 57 HD1 -0.03 0.14 -0.81 -0.04 7.22 6.49 1ug1A14 TRP 57 HE1 -0.02 0.04 0.08 -0.04 10.20 10.26 1ug1A14 TRP 57 HE3 -0.37 -0.01 -0.06 -0.04 7.59 7.11 1ug1A14 TRP 57 HZ2 -0.02 -0.02 0.03 -0.04 7.44 7.38 1ug1A14 TRP 57 HZ3 -0.36 0.05 -0.05 -0.04 7.13 6.73 1ug1A14 TRP 57 HH2 -0.03 0.01 -0.01 -0.04 7.19 7.12 1ug1A14 LEU 58 H -0.24 0.54 0.33 -0.55 8.37 8.46 1ug1A14 LEU 58 HA -0.69 0.23 0.99 -0.75 4.35 4.13 1ug1A14 LEU 58 HB2 -1.54 -0.01 0.00 -0.04 1.64 0.04 1ug1A14 LEU 58 HB3 -0.42 -0.08 0.23 -0.04 1.64 1.33 1ug1A14 LEU 58 HG -0.25 -0.01 -0.04 -0.04 1.64 1.30 1ug1A14 LEU 58 HD13 -0.13 -0.03 -0.27 -0.04 0.93 0.47 1ug1A14 LEU 58 HD23 -0.28 0.06 -0.06 -0.04 0.89 0.56 1ug1A14 ILE 59 H -0.23 0.80 0.44 -0.55 8.25 8.72 1ug1A14 ILE 59 HA -0.16 0.18 0.83 -0.75 4.18 4.27 1ug1A14 ILE 59 HB -0.14 -0.02 -0.13 -0.04 1.89 1.56 1ug1A14 ILE 59 HG12 -0.14 0.03 -0.26 -0.04 1.49 1.08 1ug1A14 ILE 59 HG13 -0.17 0.07 -0.09 -0.04 1.21 0.99 1ug1A14 ILE 59 HG23 -0.07 0.06 -0.42 -0.04 0.93 0.46 1ug1A14 ILE 59 HD13 -0.13 -0.02 -0.49 -0.04 0.88 0.21 1ug1A14 ASP 60 H -0.21 0.26 0.19 -0.55 8.40 8.08 1ug1A14 ASP 60 HA -0.04 0.34 1.26 -0.75 4.63 5.43 1ug1A14 ASP 60 HB2 0.03 0.04 0.01 -0.04 2.71 2.75 1ug1A14 ASP 60 HB3 -0.03 0.01 0.18 -0.04 2.70 2.82 1ug1A14 ASN 61 H -0.03 0.35 0.21 -0.55 8.53 8.52 1ug1A14 ASN 61 HA -0.05 0.34 0.81 -0.75 4.76 5.11 1ug1A14 ASN 61 HB2 -0.02 0.04 0.18 -0.04 2.88 3.04 1ug1A14 ASN 61 HB3 -0.05 0.04 0.01 -0.04 2.79 2.75 1ug1A14 ASN 61 HD21 -0.01 0.12 0.01 -0.04 7.03 7.11 1ug1A14 ASN 61 HD22 -0.00 -0.02 -0.03 -0.04 7.74 7.65 1ug1A14 GLY 62 H 0.01 0.17 -0.59 -0.55 8.43 7.47 1ug1A14 GLY 62 HA2 0.05 0.03 0.24 -0.51 4.01 3.82 1ug1A14 GLY 62 HA3 0.02 0.07 0.35 -0.51 4.01 3.94 1ug1A14 VAL 63 H 0.01 -0.18 -0.55 -0.55 8.24 6.98 1ug1A14 VAL 63 HA 0.01 0.18 0.76 -0.75 4.13 4.32 1ug1A14 VAL 63 HB 0.00 -0.07 -0.01 -0.04 2.12 2.00 1ug1A14 VAL 63 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.84 1ug1A14 VAL 63 HG23 0.01 0.10 -0.12 -0.04 0.95 0.90 1ug1A14 THR 64 H 0.01 0.03 0.11 -0.55 8.28 7.87 1ug1A14 THR 64 HA 0.02 0.21 0.64 -0.75 4.39 4.51 1ug1A14 THR 64 HB 0.01 0.09 -0.23 -0.04 4.32 4.15 1ug1A14 THR 64 HG23 0.01 0.01 -0.18 -0.04 1.22 1.02 1ug1A14 LYS 65 H 0.04 0.23 0.15 -0.55 8.42 8.28 1ug1A14 LYS 65 HA 0.01 0.25 1.12 -0.75 4.32 4.95 1ug1A14 LYS 65 HB2 0.07 -0.03 0.14 -0.04 1.87 2.01 1ug1A14 LYS 65 HB3 0.12 0.03 -0.00 -0.04 1.79 1.90 1ug1A14 LYS 65 HG2 0.01 0.07 -0.08 -0.04 1.46 1.42 1ug1A14 LYS 65 HG3 0.04 -0.05 -0.18 -0.04 1.46 1.23 1ug1A14 LYS 65 HD2 0.06 -0.01 -0.03 -0.04 1.69 1.67 1ug1A14 LYS 65 HD3 0.04 -0.01 -0.06 -0.04 1.68 1.61 1ug1A14 LYS 65 HE2 0.02 0.01 -0.06 -0.04 2.99 2.92 1ug1A14 LYS 65 HE3 0.04 0.00 -0.09 -0.04 2.99 2.91 1ug1A14 GLY 66 H -0.02 0.65 0.38 -0.55 8.43 8.90 1ug1A14 GLY 66 HA2 0.14 0.43 0.95 -0.51 4.01 5.02 1ug1A14 GLY 66 HA3 -0.01 -0.09 0.25 -0.51 4.01 3.65 1ug1A14 PHE 67 H 0.22 0.65 0.30 -0.55 8.34 8.95 1ug1A14 PHE 67 HA -0.09 0.30 1.07 -0.75 4.62 5.15 1ug1A14 PHE 67 HB2 -0.06 -0.11 -0.10 -0.04 3.15 2.83 1ug1A14 PHE 67 HB3 -0.07 -0.05 -0.18 -0.04 3.06 2.72 1ug1A14 PHE 67 HD2 -0.01 -0.02 -0.32 -0.04 7.28 6.89 1ug1A14 PHE 67 HE2 0.00 -0.03 -0.08 -0.04 7.38 7.24 1ug1A14 PHE 67 HZ 0.00 0.02 -0.02 -0.04 7.32 7.28 1ug1A14 VAL 68 H -0.16 0.72 0.27 -0.55 8.24 8.52 1ug1A14 VAL 68 HA -0.38 0.07 0.73 -0.75 4.13 3.80 1ug1A14 VAL 68 HB -0.46 0.01 -0.08 -0.04 2.12 1.55 1ug1A14 VAL 68 HG13 -1.66 0.06 -0.26 -0.04 0.97 -0.92 1ug1A14 VAL 68 HG23 -0.27 0.02 -0.26 -0.04 0.95 0.40 1ug1A14 TYR 69 H -0.17 0.13 0.12 -0.55 8.29 7.82 1ug1A14 TYR 69 HA -0.07 0.24 0.77 -0.75 4.56 4.75 1ug1A14 TYR 69 HB2 0.35 -0.11 0.20 -0.04 3.06 3.47 1ug1A14 TYR 69 HB3 0.02 0.10 0.14 -0.04 2.98 3.20 1ug1A14 TYR 69 HD2 0.32 0.10 -0.14 -0.04 7.15 7.39 1ug1A14 TYR 69 HE2 0.10 0.00 -0.07 -0.04 6.85 6.84 1ug1A14 SER 70 H -0.40 0.29 0.23 -0.55 8.46 8.04 1ug1A14 SER 70 HA -0.30 0.06 0.22 -0.75 4.49 3.71 1ug1A14 SER 70 HB2 -0.63 0.08 -0.02 -0.04 3.95 3.34 1ug1A14 SER 70 HB3 -1.33 0.03 0.08 -0.04 3.93 2.66 1ug1A14 SER 71 H -0.07 -0.07 -0.69 -0.55 8.46 7.08 1ug1A14 SER 71 HA -0.11 0.10 0.36 -0.75 4.49 4.10 1ug1A14 SER 71 HB2 -0.03 -0.11 0.07 -0.04 3.95 3.84 1ug1A14 SER 71 HB3 -0.25 0.03 -0.05 -0.04 3.93 3.62 1ug1A14 PHE 72 H 0.32 0.29 0.00 -0.55 8.34 8.40 1ug1A14 PHE 72 HA 0.09 0.03 0.39 -0.75 4.62 4.38 1ug1A14 PHE 72 HB2 0.21 0.07 0.05 -0.04 3.15 3.44 1ug1A14 PHE 72 HB3 0.30 -0.04 0.02 -0.04 3.06 3.29 1ug1A14 PHE 72 HD2 0.30 -0.03 0.03 -0.04 7.28 7.54 1ug1A14 PHE 72 HE2 0.14 0.00 -0.01 -0.04 7.38 7.46 1ug1A14 PHE 72 HZ -0.00 0.01 -0.01 -0.04 7.32 7.28 1ug1A14 LEU 73 H 0.06 0.33 -0.93 -0.55 8.37 7.29 1ug1A14 LEU 73 HA 0.12 0.16 1.05 -0.75 4.35 4.93 1ug1A14 LEU 73 HB2 -0.09 -0.04 -0.05 -0.04 1.64 1.42 1ug1A14 LEU 73 HB3 0.10 0.01 -0.08 -0.04 1.64 1.63 1ug1A14 LEU 73 HG 0.01 -0.12 -0.49 -0.04 1.64 1.00 1ug1A14 LEU 73 HD13 -0.08 -0.03 -0.31 -0.04 0.93 0.47 1ug1A14 LEU 73 HD23 0.01 0.01 -0.37 -0.04 0.89 0.50 1ug1A14 LYS 74 H 0.21 0.59 0.33 -0.55 8.42 8.99 1ug1A14 LYS 74 HA 0.17 0.25 0.93 -0.75 4.32 4.91 1ug1A14 LYS 74 HB2 0.08 0.06 -0.01 -0.04 1.87 1.96 1ug1A14 LYS 74 HB3 0.08 0.03 -0.12 -0.04 1.79 1.74 1ug1A14 LYS 74 HG2 0.09 0.03 -0.30 -0.04 1.46 1.24 1ug1A14 LYS 74 HG3 0.15 -0.11 -0.00 -0.04 1.46 1.46 1ug1A14 LYS 74 HD2 0.08 -0.08 -0.18 -0.04 1.69 1.48 1ug1A14 LYS 74 HD3 0.05 0.10 -0.31 -0.04 1.68 1.47 1ug1A14 LYS 74 HE2 0.04 -0.00 -0.09 -0.04 2.99 2.89 1ug1A14 LYS 74 HE3 0.04 0.04 -0.11 -0.04 2.99 2.92 1ug1A14 PRO 75 HA -0.45 0.09 0.67 -0.51 4.44 4.24 1ug1A14 PRO 75 HB2 -0.04 0.11 0.18 -0.04 2.28 2.48 1ug1A14 PRO 75 HB3 0.06 -0.02 0.11 -0.04 2.02 2.13 1ug1A14 PRO 75 HG2 0.05 0.02 0.16 -0.04 2.03 2.23 1ug1A14 PRO 75 HG3 0.15 -0.01 0.11 -0.04 2.03 2.24 1ug1A14 PRO 75 HD2 0.09 0.09 0.19 -0.04 3.68 4.01 1ug1A14 PRO 75 HD3 0.18 0.16 0.23 -0.04 3.65 4.18 1ug1A14 TYR 76 H -0.06 0.36 0.52 -0.55 8.29 8.56 1ug1A14 TYR 76 HA -0.04 -0.01 0.26 -0.75 4.56 4.02 1ug1A14 TYR 76 HB2 -0.09 -0.04 -0.20 -0.04 3.06 2.69 1ug1A14 TYR 76 HB3 -0.12 0.06 -0.00 -0.04 2.98 2.87 1ug1A14 TYR 76 HD2 -0.02 -0.00 -0.11 -0.04 7.15 6.98 1ug1A14 TYR 76 HE2 -0.00 -0.00 -0.10 -0.04 6.85 6.71 1ug1A14 ASN 77 H -0.96 0.12 0.00 -0.55 8.53 7.15 1ug1A14 ASN 77 HA -0.02 0.13 0.61 -0.75 4.76 4.72 1ug1A14 ASN 77 HB2 -0.19 0.01 0.00 -0.04 2.88 2.66 1ug1A14 ASN 77 HB3 -0.10 -0.06 0.11 -0.04 2.79 2.70 1ug1A14 ASN 77 HD21 -0.03 -0.14 0.07 -0.04 7.03 6.88 1ug1A14 ASN 77 HD22 -0.03 -0.03 0.07 -0.04 7.74 7.70 1ug1A14 PRO 78 HA 0.13 0.15 0.45 -0.51 4.44 4.66 1ug1A14 PRO 78 HB2 0.08 -0.03 0.07 -0.04 2.28 2.36 1ug1A14 PRO 78 HB3 0.18 0.06 0.09 -0.04 2.02 2.31 1ug1A14 PRO 78 HG2 0.06 -0.01 0.02 -0.04 2.03 2.07 1ug1A14 PRO 78 HG3 0.11 0.08 0.06 -0.04 2.03 2.24 1ug1A14 PRO 78 HD2 0.04 0.10 0.15 -0.04 3.68 3.93 1ug1A14 PRO 78 HD3 0.19 0.20 0.05 -0.04 3.65 4.04 1ug1A14 ARG 79 H -0.01 0.03 -0.68 -0.55 8.46 7.24 1ug1A14 ARG 79 HA 0.02 -0.11 0.27 -0.75 4.34 3.77 1ug1A14 ARG 79 HB2 -0.02 0.14 0.03 -0.04 1.90 2.02 1ug1A14 ARG 79 HB3 0.03 0.01 -0.12 -0.04 1.80 1.67 1ug1A14 ARG 79 HG2 0.01 -0.08 0.01 -0.04 1.67 1.57 1ug1A14 ARG 79 HG3 -0.01 -0.02 0.02 -0.04 1.67 1.63 1ug1A14 ARG 79 HD2 -0.02 0.04 0.02 -0.04 3.22 3.22 1ug1A14 ARG 79 HD3 -0.01 0.12 0.01 -0.04 3.22 3.30 1ug1A14 ARG 80 H 0.03 -0.01 0.25 -0.55 8.46 8.18 1ug1A14 ARG 80 HA 0.01 0.24 0.72 -0.75 4.34 4.56 1ug1A14 ARG 80 HB2 0.02 0.13 0.18 -0.04 1.90 2.19 1ug1A14 ARG 80 HB3 0.02 -0.09 0.08 -0.04 1.80 1.77 1ug1A14 ARG 80 HG2 0.01 -0.05 -0.02 -0.04 1.67 1.57 1ug1A14 ARG 80 HG3 0.02 0.07 0.02 -0.04 1.67 1.74 1ug1A14 ARG 80 HD2 0.03 0.04 0.01 -0.04 3.22 3.26 1ug1A14 ARG 80 HD3 0.02 -0.03 0.02 -0.04 3.22 3.19 1ug1A14 SER 81 H 0.03 0.06 0.10 -0.55 8.46 8.12 1ug1A14 SER 81 HA -0.01 0.06 0.35 -0.75 4.49 4.14 1ug1A14 SER 81 HB2 0.12 -0.06 0.10 -0.04 3.95 4.07 1ug1A14 SER 81 HB3 0.07 0.04 0.01 -0.04 3.93 4.01 1ug1A14 HIS 82 H 0.15 0.04 -0.39 -0.55 8.41 7.67 1ug1A14 HIS 82 HA -0.01 0.13 0.76 -0.75 4.63 4.76 1ug1A14 HIS 82 HB2 -0.01 -0.04 0.04 -0.04 3.26 3.22 1ug1A14 HIS 82 HB3 -0.01 0.06 0.06 -0.04 3.20 3.27 1ug1A14 HIS 82 HD2 -0.00 -0.08 -0.12 -0.04 6.97 6.72 1ug1A14 HIS 82 HE1 -0.00 -0.00 -0.02 -0.04 7.75 7.68 1ug1A14 SER 83 H -0.02 0.35 -0.29 -0.55 8.46 7.96 1ug1A14 SER 83 HA 0.00 0.26 0.30 -0.75 4.49 4.30 1ug1A14 SER 83 HB2 -0.01 -0.04 -0.06 -0.04 3.95 3.80 1ug1A14 SER 83 HB3 -0.01 0.13 0.12 -0.04 3.93 4.12 1ug1A14 ASP 84 H -0.01 -0.02 -0.12 -0.55 8.40 7.70 1ug1A14 ASP 84 HA 0.00 -0.11 0.31 -0.75 4.63 4.08 1ug1A14 ASP 84 HB2 0.04 0.20 -0.50 -0.04 2.71 2.40 1ug1A14 ASP 84 HB3 0.01 0.06 0.20 -0.04 2.70 2.93 1ug1A14 ALA 85 H -0.01 -0.05 -0.01 -0.55 8.40 7.79 1ug1A14 ALA 85 HA -0.01 0.16 0.50 -0.75 4.34 4.23 1ug1A14 ALA 85 HB3 -0.01 0.01 -0.17 -0.04 1.41 1.19 1ug1A14 SER 86 H -0.01 0.05 0.06 -0.55 8.46 8.02 1ug1A14 SER 86 HA -0.01 -0.03 0.41 -0.75 4.49 4.12 1ug1A14 SER 86 HB2 -0.00 -0.04 -0.38 -0.04 3.95 3.49 1ug1A14 SER 86 HB3 -0.00 0.07 0.15 -0.04 3.93 4.10 1ug1A14 SER 87 H -0.00 0.17 0.13 -0.55 8.46 8.20 1ug1A14 SER 87 HA -0.00 0.25 0.94 -0.75 4.49 4.92 1ug1A14 SER 87 HB2 -0.00 -0.04 -0.01 -0.04 3.95 3.86 1ug1A14 SER 87 HB3 -0.00 0.03 -0.08 -0.04 3.93 3.84 1ug1A14 GLY 88 H -0.00 0.22 0.10 -0.55 8.43 8.21 1ug1A14 GLY 88 HA2 -0.00 0.21 0.94 -0.51 4.01 4.65 1ug1A14 GLY 88 HA3 -0.00 0.01 0.27 -0.51 4.01 3.78 1ug1A14 PRO 89 HA 0.00 0.07 0.55 -0.51 4.44 4.55 1ug1A14 PRO 89 HB2 0.00 0.05 -0.02 -0.04 2.28 2.27 1ug1A14 PRO 89 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 1ug1A14 PRO 89 HG2 0.00 0.01 0.07 -0.04 2.03 2.08 1ug1A14 PRO 89 HG3 0.00 0.04 0.06 -0.04 2.03 2.10 1ug1A14 PRO 89 HD2 -0.00 0.08 0.24 -0.04 3.68 3.95 1ug1A14 PRO 89 HD3 -0.00 0.24 0.21 -0.04 3.65 4.06 1ug1A14 SER 90 H 0.00 0.21 0.21 -0.55 8.46 8.33 1ug1A14 SER 90 HA 0.00 0.21 0.86 -0.75 4.49 4.81 1ug1A14 SER 90 HB2 0.00 -0.16 0.08 -0.04 3.95 3.82 1ug1A14 SER 90 HB3 0.00 0.12 -0.13 -0.04 3.93 3.87 1ug1A14 SER 91 H 0.00 0.04 0.13 -0.55 8.46 8.08 1ug1A14 SER 91 HA 0.00 0.28 1.01 -0.75 4.49 5.02 1ug1A14 SER 91 HB2 0.00 0.00 0.04 -0.04 3.95 3.95 1ug1A14 SER 91 HB3 0.00 -0.02 0.07 -0.04 3.93 3.94 1ug1A14 GLY 92 H 0.00 0.06 0.08 -0.55 8.43 8.03 1ug1A14 GLY 92 HA2 0.00 0.21 0.44 -0.51 4.01 4.16 1ug1A14 GLY 92 HA3 0.00 0.05 0.19 -0.51 4.01 3.75