============================================================================= 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. HIS 8 0.900 -6.779 -15.518 6.957 -99.200 -91.000 TYR 9 0.840 -8.171 -11.417 1.076 -99.200 -91.000 PHE 11 1.000 -4.853 -13.843 0.046 -99.200 -91.000 HIS 13 0.900 -5.120 -11.020 5.558 -99.200 -91.000 HIS 25 0.900 15.362 21.682 9.141 -99.200 -91.000 HIS 45 0.900 -3.659 -12.676 -8.824 -99.200 -91.000 TYR 52 0.840 6.301 -3.428 -7.387 -99.200 -91.000 TRP 77 1.040 -2.387 3.351 1.416 -99.200 -91.000 TRP6 77 1.020 -0.391 2.881 2.560 -99.200 -91.000 TYR 87 0.840 3.823 3.802 -10.423 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ujdA14 GLY 1 HA2 -0.01 -0.12 0.20 -0.51 4.01 3.57 1ujdA14 GLY 1 HA3 -0.01 -0.00 0.16 -0.51 4.01 3.65 1ujdA14 SER 2 H -0.01 -0.05 0.09 -0.55 8.46 7.95 1ujdA14 SER 2 HA -0.01 0.14 0.62 -0.75 4.49 4.48 1ujdA14 SER 2 HB2 -0.01 0.14 -0.09 -0.04 3.95 3.95 1ujdA14 SER 2 HB3 -0.02 -0.01 -0.06 -0.04 3.93 3.80 1ujdA14 SER 3 H -0.02 0.09 0.12 -0.55 8.46 8.11 1ujdA14 SER 3 HA -0.02 0.04 0.41 -0.75 4.49 4.16 1ujdA14 SER 3 HB2 -0.01 0.08 -0.37 -0.04 3.95 3.61 1ujdA14 SER 3 HB3 -0.02 0.07 0.16 -0.04 3.93 4.10 1ujdA14 GLY 4 H -0.02 0.31 0.24 -0.55 8.43 8.42 1ujdA14 GLY 4 HA2 -0.08 0.08 0.47 -0.51 4.01 3.97 1ujdA14 GLY 4 HA3 -0.09 0.01 0.35 -0.51 4.01 3.77 1ujdA14 SER 5 H -0.02 0.13 -0.07 -0.55 8.46 7.96 1ujdA14 SER 5 HA 0.08 0.16 0.60 -0.75 4.49 4.57 1ujdA14 SER 5 HB2 0.02 -0.02 0.01 -0.04 3.95 3.91 1ujdA14 SER 5 HB3 0.02 0.10 -0.06 -0.04 3.93 3.94 1ujdA14 SER 6 H -0.00 0.10 0.10 -0.55 8.46 8.12 1ujdA14 SER 6 HA -0.01 -0.00 0.36 -0.75 4.49 4.09 1ujdA14 SER 6 HB2 -0.01 0.02 0.15 -0.04 3.95 4.07 1ujdA14 SER 6 HB3 -0.01 0.02 0.02 -0.04 3.93 3.92 1ujdA14 GLY 7 H -0.03 0.05 0.16 -0.55 8.43 8.07 1ujdA14 GLY 7 HA2 -0.08 -0.03 0.35 -0.51 4.01 3.74 1ujdA14 GLY 7 HA3 -0.05 -0.00 0.34 -0.51 4.01 3.78 1ujdA14 HIS 8 H -0.08 0.17 -0.00 -0.55 8.41 7.95 1ujdA14 HIS 8 HA -0.28 0.03 0.71 -0.75 4.63 4.34 1ujdA14 HIS 8 HB2 -0.06 0.05 -0.28 -0.04 3.26 2.94 1ujdA14 HIS 8 HB3 -0.09 0.19 -0.11 -0.04 3.20 3.15 1ujdA14 HIS 8 HD2 -0.04 -0.02 -0.13 -0.04 6.97 6.73 1ujdA14 HIS 8 HE1 0.01 -0.18 0.12 -0.04 7.75 7.65 1ujdA14 TYR 9 H -0.65 0.08 0.08 -0.55 8.29 7.26 1ujdA14 TYR 9 HA -0.54 0.02 0.38 -0.75 4.56 3.67 1ujdA14 TYR 9 HB2 -1.36 0.11 0.10 -0.04 3.06 1.87 1ujdA14 TYR 9 HB3 -2.80 -0.17 0.06 -0.04 2.98 0.03 1ujdA14 TYR 9 HD2 -0.37 -0.00 0.01 -0.04 7.15 6.74 1ujdA14 TYR 9 HE2 0.16 -0.00 -0.05 -0.04 6.85 6.92 1ujdA14 ILE 10 H -0.29 0.07 0.18 -0.55 8.25 7.66 1ujdA14 ILE 10 HA -0.23 0.15 0.46 -0.75 4.18 3.81 1ujdA14 ILE 10 HB -0.02 0.01 0.10 -0.04 1.89 1.94 1ujdA14 ILE 10 HG12 0.06 -0.01 0.08 -0.04 1.49 1.58 1ujdA14 ILE 10 HG13 0.12 -0.10 0.08 -0.04 1.21 1.27 1ujdA14 ILE 10 HG23 -0.05 0.01 0.06 -0.04 0.93 0.90 1ujdA14 ILE 10 HD13 0.10 0.01 -0.05 -0.04 0.88 0.89 1ujdA14 PHE 11 H -0.93 -0.08 -0.34 -0.55 8.34 6.43 1ujdA14 PHE 11 HA -0.01 0.24 0.84 -0.75 4.62 4.94 1ujdA14 PHE 11 HB2 0.01 0.10 0.01 -0.04 3.15 3.23 1ujdA14 PHE 11 HB3 -0.03 0.00 -0.01 -0.04 3.06 2.98 1ujdA14 PHE 11 HD2 -0.02 0.05 -0.26 -0.04 7.28 7.01 1ujdA14 PHE 11 HE2 -0.26 0.01 -0.06 -0.04 7.38 7.03 1ujdA14 PHE 11 HZ -1.91 0.01 -0.04 -0.04 7.32 5.33 1ujdA14 PRO 12 HA 0.31 0.15 0.59 -0.51 4.44 4.98 1ujdA14 PRO 12 HB2 0.16 -0.03 0.06 -0.04 2.28 2.43 1ujdA14 PRO 12 HB3 0.15 0.09 0.11 -0.04 2.02 2.33 1ujdA14 PRO 12 HG2 0.13 -0.14 0.18 -0.04 2.03 2.16 1ujdA14 PRO 12 HG3 0.11 0.09 0.12 -0.04 2.03 2.31 1ujdA14 PRO 12 HD2 0.23 0.08 0.23 -0.04 3.68 4.18 1ujdA14 PRO 12 HD3 0.16 0.21 0.25 -0.04 3.65 4.22 1ujdA14 HIS 13 H 0.53 0.31 0.29 -0.55 8.41 9.00 1ujdA14 HIS 13 HA 0.20 -0.06 0.88 -0.75 4.63 4.90 1ujdA14 HIS 13 HB2 0.32 0.32 0.25 -0.04 3.26 4.11 1ujdA14 HIS 13 HB3 0.50 -0.01 -0.23 -0.04 3.20 3.42 1ujdA14 HIS 13 HD2 0.44 -0.01 -0.07 -0.04 6.97 7.28 1ujdA14 HIS 13 HE1 0.05 0.08 0.00 -0.04 7.75 7.84 1ujdA14 ALA 14 H -0.02 0.39 0.20 -0.55 8.40 8.43 1ujdA14 ALA 14 HA -0.24 0.12 0.64 -0.75 4.34 4.11 1ujdA14 ALA 14 HB3 -0.02 0.03 -0.09 -0.04 1.41 1.30 1ujdA14 ARG 15 H -0.20 0.21 0.11 -0.55 8.46 8.03 1ujdA14 ARG 15 HA -0.09 0.23 1.04 -0.75 4.34 4.77 1ujdA14 ARG 15 HB2 -0.13 -0.02 0.18 -0.04 1.90 1.89 1ujdA14 ARG 15 HB3 -0.08 0.01 0.17 -0.04 1.80 1.85 1ujdA14 ARG 15 HG2 -0.04 0.11 -0.03 -0.04 1.67 1.67 1ujdA14 ARG 15 HG3 -0.06 -0.04 -0.03 -0.04 1.67 1.50 1ujdA14 ARG 15 HD2 -0.03 0.02 -0.02 -0.04 3.22 3.15 1ujdA14 ARG 15 HD3 -0.05 -0.01 -0.06 -0.04 3.22 3.06 1ujdA14 ILE 16 H -0.04 0.24 0.18 -0.55 8.25 8.08 1ujdA14 ILE 16 HA -0.05 0.15 0.78 -0.75 4.18 4.30 1ujdA14 ILE 16 HB -0.01 -0.02 0.06 -0.04 1.89 1.88 1ujdA14 ILE 16 HG12 -0.01 -0.01 -0.00 -0.04 1.49 1.42 1ujdA14 ILE 16 HG13 -0.03 0.06 -0.10 -0.04 1.21 1.10 1ujdA14 ILE 16 HG23 -0.01 -0.01 0.05 -0.04 0.93 0.91 1ujdA14 ILE 16 HD13 -0.01 0.01 -0.19 -0.04 0.88 0.66 1ujdA14 LYS 17 H -0.05 0.13 0.21 -0.55 8.42 8.16 1ujdA14 LYS 17 HA -0.15 0.16 1.12 -0.75 4.32 4.69 1ujdA14 LYS 17 HB2 -0.10 0.01 0.10 -0.04 1.87 1.84 1ujdA14 LYS 17 HB3 -0.09 0.03 -0.02 -0.04 1.79 1.67 1ujdA14 LYS 17 HG2 -0.05 -0.00 0.06 -0.04 1.46 1.43 1ujdA14 LYS 17 HG3 -0.04 -0.03 -0.18 -0.04 1.46 1.16 1ujdA14 LYS 17 HD2 -0.04 -0.03 -0.12 -0.04 1.69 1.47 1ujdA14 LYS 17 HD3 -0.05 0.03 -0.05 -0.04 1.68 1.57 1ujdA14 LYS 17 HE2 -0.03 0.02 -0.03 -0.04 2.99 2.90 1ujdA14 LYS 17 HE3 -0.04 0.02 -0.01 -0.04 2.99 2.92 1ujdA14 ILE 18 H -0.12 0.46 0.28 -0.55 8.25 8.32 1ujdA14 ILE 18 HA -0.00 0.15 0.84 -0.75 4.18 4.42 1ujdA14 ILE 18 HB -0.00 -0.06 0.05 -0.04 1.89 1.84 1ujdA14 ILE 18 HG12 -0.09 -0.06 -0.72 -0.04 1.49 0.57 1ujdA14 ILE 18 HG13 0.20 -0.04 -0.24 -0.04 1.21 1.10 1ujdA14 ILE 18 HG23 0.12 0.01 -0.24 -0.04 0.93 0.77 1ujdA14 ILE 18 HD13 0.07 -0.01 -0.06 -0.04 0.88 0.85 1ujdA14 THR 19 H 0.00 0.21 0.10 -0.55 8.28 8.04 1ujdA14 THR 19 HA -0.01 0.12 0.84 -0.75 4.39 4.59 1ujdA14 THR 19 HB 0.00 0.16 -0.01 -0.04 4.32 4.43 1ujdA14 THR 19 HG23 -0.01 0.00 -0.04 -0.04 1.22 1.12 1ujdA14 ARG 20 H 0.01 0.12 0.14 -0.55 8.46 8.17 1ujdA14 ARG 20 HA 0.03 -0.08 0.34 -0.75 4.34 3.88 1ujdA14 ARG 20 HB2 0.01 -0.06 0.15 -0.04 1.90 1.97 1ujdA14 ARG 20 HB3 0.01 0.13 0.03 -0.04 1.80 1.93 1ujdA14 ARG 20 HG2 0.02 0.21 0.00 -0.04 1.67 1.86 1ujdA14 ARG 20 HG3 0.02 -0.19 0.10 -0.04 1.67 1.56 1ujdA14 ARG 20 HD2 0.02 -0.01 0.06 -0.04 3.22 3.24 1ujdA14 ARG 20 HD3 0.02 -0.09 0.07 -0.04 3.22 3.18 1ujdA14 ASP 21 H 0.02 -0.01 -0.00 -0.55 8.40 7.86 1ujdA14 ASP 21 HA 0.02 0.08 0.27 -0.75 4.63 4.23 1ujdA14 ASP 21 HB2 0.02 -0.04 -0.06 -0.04 2.71 2.59 1ujdA14 ASP 21 HB3 0.02 0.08 -0.22 -0.04 2.70 2.54 1ujdA14 SER 22 H 0.01 0.14 0.01 -0.55 8.46 8.08 1ujdA14 SER 22 HA 0.01 0.24 0.90 -0.75 4.49 4.89 1ujdA14 SER 22 HB2 0.01 -0.02 0.10 -0.04 3.95 4.00 1ujdA14 SER 22 HB3 0.01 0.00 0.20 -0.04 3.93 4.10 1ujdA14 LYS 23 H 0.01 0.45 -0.09 -0.55 8.42 8.25 1ujdA14 LYS 23 HA 0.02 0.09 0.45 -0.75 4.32 4.12 1ujdA14 LYS 23 HB2 0.01 0.03 -0.46 -0.04 1.87 1.41 1ujdA14 LYS 23 HB3 0.01 -0.14 -0.10 -0.04 1.79 1.53 1ujdA14 LYS 23 HG2 0.02 -0.01 0.18 -0.04 1.46 1.61 1ujdA14 LYS 23 HG3 0.01 0.08 0.10 -0.04 1.46 1.60 1ujdA14 LYS 23 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.64 1ujdA14 LYS 23 HD3 0.01 -0.14 -0.08 -0.04 1.68 1.43 1ujdA14 LYS 23 HE2 0.03 0.00 -0.09 -0.04 2.99 2.89 1ujdA14 LYS 23 HE3 0.02 0.06 0.03 -0.04 2.99 3.05 1ujdA14 ASP 24 H 0.04 0.30 0.15 -0.55 8.40 8.34 1ujdA14 ASP 24 HA 0.05 0.22 0.63 -0.75 4.63 4.78 1ujdA14 ASP 24 HB2 0.03 -0.07 -0.22 -0.04 2.71 2.41 1ujdA14 ASP 24 HB3 0.02 0.24 0.00 -0.04 2.70 2.92 1ujdA14 HIS 25 H 0.11 0.01 -0.17 -0.55 8.41 7.82 1ujdA14 HIS 25 HA 0.00 0.28 0.97 -0.75 4.63 5.13 1ujdA14 HIS 25 HB2 0.00 0.00 -0.04 -0.04 3.26 3.18 1ujdA14 HIS 25 HB3 0.00 -0.16 0.12 -0.04 3.20 3.12 1ujdA14 HIS 25 HD2 0.00 0.05 0.05 -0.04 6.97 7.03 1ujdA14 HIS 25 HE1 0.00 0.01 -0.03 -0.04 7.75 7.69 1ujdA14 THR 26 H 0.05 -0.10 0.05 -0.55 8.28 7.74 1ujdA14 THR 26 HA -0.10 0.27 0.85 -0.75 4.39 4.66 1ujdA14 THR 26 HB -0.08 0.05 0.00 -0.04 4.32 4.25 1ujdA14 THR 26 HG23 -0.40 0.06 -0.26 -0.04 1.22 0.57 1ujdA14 VAL 27 H 0.03 0.04 0.08 -0.55 8.24 7.83 1ujdA14 VAL 27 HA 0.00 0.25 0.96 -0.75 4.13 4.59 1ujdA14 VAL 27 HB 0.01 0.06 0.09 -0.04 2.12 2.24 1ujdA14 VAL 27 HG13 -0.00 0.07 -0.08 -0.04 0.97 0.91 1ujdA14 VAL 27 HG23 0.02 -0.01 0.13 -0.04 0.95 1.05 1ujdA14 SER 28 H 0.01 0.25 -0.04 -0.55 8.46 8.13 1ujdA14 SER 28 HA 0.02 0.06 0.39 -0.75 4.49 4.21 1ujdA14 SER 28 HB2 0.02 0.14 0.34 -0.04 3.95 4.41 1ujdA14 SER 28 HB3 0.02 0.05 0.06 -0.04 3.93 4.02 1ujdA14 GLY 29 H 0.03 0.66 0.34 -0.55 8.43 8.91 1ujdA14 GLY 29 HA2 0.05 -0.08 0.25 -0.51 4.01 3.73 1ujdA14 GLY 29 HA3 0.05 0.05 0.72 -0.51 4.01 4.31 1ujdA14 ASN 30 H 0.02 0.04 -0.02 -0.55 8.53 8.03 1ujdA14 ASN 30 HA 0.01 0.01 0.30 -0.75 4.76 4.32 1ujdA14 ASN 30 HB2 0.01 -0.02 0.05 -0.04 2.88 2.87 1ujdA14 ASN 30 HB3 0.01 -0.00 -0.12 -0.04 2.79 2.64 1ujdA14 ASN 30 HD21 0.00 0.02 -0.01 -0.04 7.03 7.00 1ujdA14 ASN 30 HD22 -0.00 0.03 0.02 -0.04 7.74 7.74 1ujdA14 GLY 31 H 0.01 0.09 0.14 -0.55 8.43 8.13 1ujdA14 GLY 31 HA2 0.02 0.23 0.84 -0.51 4.01 4.59 1ujdA14 GLY 31 HA3 0.02 0.08 0.30 -0.51 4.01 3.90 1ujdA14 LEU 32 H 0.03 0.21 0.11 -0.55 8.37 8.17 1ujdA14 LEU 32 HA 0.05 -0.01 0.39 -0.75 4.35 4.02 1ujdA14 LEU 32 HB2 0.07 0.03 0.17 -0.04 1.64 1.87 1ujdA14 LEU 32 HB3 0.08 0.05 0.13 -0.04 1.64 1.86 1ujdA14 LEU 32 HG 0.11 -0.02 -0.13 -0.04 1.64 1.56 1ujdA14 LEU 32 HD13 0.06 0.00 -0.16 -0.04 0.93 0.79 1ujdA14 LEU 32 HD23 0.24 0.02 -0.11 -0.04 0.89 1.01 1ujdA14 GLY 33 H 0.02 0.15 0.40 -0.55 8.43 8.46 1ujdA14 GLY 33 HA2 -0.00 0.14 0.42 -0.51 4.01 4.06 1ujdA14 GLY 33 HA3 0.00 -0.01 0.45 -0.51 4.01 3.95 1ujdA14 ILE 34 H -0.02 0.73 0.28 -0.55 8.25 8.69 1ujdA14 ILE 34 HA -0.03 0.03 0.86 -0.75 4.18 4.28 1ujdA14 ILE 34 HB 0.05 -0.13 -0.28 -0.04 1.89 1.50 1ujdA14 ILE 34 HG12 -0.16 0.03 -0.28 -0.04 1.49 1.03 1ujdA14 ILE 34 HG13 -0.04 -0.02 -0.03 -0.04 1.21 1.09 1ujdA14 ILE 34 HG23 -0.02 0.06 -0.08 -0.04 0.93 0.85 1ujdA14 ILE 34 HD13 0.18 -0.00 -0.13 -0.04 0.88 0.89 1ujdA14 ARG 35 H -0.09 0.30 0.17 -0.55 8.46 8.29 1ujdA14 ARG 35 HA -0.15 0.25 1.06 -0.75 4.34 4.75 1ujdA14 ARG 35 HB2 -0.09 0.22 0.29 -0.04 1.90 2.28 1ujdA14 ARG 35 HB3 -0.11 -0.02 0.05 -0.04 1.80 1.69 1ujdA14 ARG 35 HG2 -0.06 -0.06 -0.32 -0.04 1.67 1.19 1ujdA14 ARG 35 HG3 -0.04 -0.00 -0.09 -0.04 1.67 1.50 1ujdA14 ARG 35 HD2 -0.04 -0.01 -0.03 -0.04 3.22 3.10 1ujdA14 ARG 35 HD3 -0.07 0.06 0.02 -0.04 3.22 3.19 1ujdA14 ILE 36 H -0.30 0.32 0.12 -0.55 8.25 7.84 1ujdA14 ILE 36 HA -0.32 0.04 1.00 -0.75 4.18 4.15 1ujdA14 ILE 36 HB -0.56 0.03 -0.02 -0.04 1.89 1.31 1ujdA14 ILE 36 HG12 -0.21 -0.01 -0.15 -0.04 1.49 1.08 1ujdA14 ILE 36 HG13 -0.31 -0.11 -0.43 -0.04 1.21 0.32 1ujdA14 ILE 36 HG23 -0.35 0.02 -0.23 -0.04 0.93 0.33 1ujdA14 ILE 36 HD13 -0.48 0.02 -0.16 -0.04 0.88 0.22 1ujdA14 VAL 37 H -0.41 0.32 0.17 -0.55 8.24 7.77 1ujdA14 VAL 37 HA -0.79 0.26 0.93 -0.75 4.13 3.78 1ujdA14 VAL 37 HB -0.09 -0.05 0.24 -0.04 2.12 2.18 1ujdA14 VAL 37 HG13 -0.13 -0.01 -0.05 -0.04 0.97 0.74 1ujdA14 VAL 37 HG23 -0.39 -0.05 0.04 -0.04 0.95 0.51 1ujdA14 GLY 38 H -0.22 0.29 0.29 -0.55 8.43 8.24 1ujdA14 GLY 38 HA2 -0.03 0.15 0.51 -0.51 4.01 4.13 1ujdA14 GLY 38 HA3 -0.11 0.09 0.12 -0.51 4.01 3.60 1ujdA14 GLY 39 H 0.02 0.25 -0.11 -0.55 8.43 8.04 1ujdA14 GLY 39 HA2 0.03 0.21 0.38 -0.51 4.01 4.13 1ujdA14 GLY 39 HA3 0.07 -0.23 0.56 -0.51 4.01 3.91 1ujdA14 LYS 40 H 0.11 0.21 -0.50 -0.55 8.42 7.68 1ujdA14 LYS 40 HA 0.07 0.09 0.67 -0.75 4.32 4.40 1ujdA14 LYS 40 HB2 0.30 -0.08 -0.02 -0.04 1.87 2.02 1ujdA14 LYS 40 HB3 0.15 0.03 -0.12 -0.04 1.79 1.81 1ujdA14 LYS 40 HG2 -0.05 0.06 -0.04 -0.04 1.46 1.39 1ujdA14 LYS 40 HG3 0.02 -0.03 0.07 -0.04 1.46 1.48 1ujdA14 LYS 40 HD2 0.21 -0.00 0.00 -0.04 1.69 1.86 1ujdA14 LYS 40 HD3 0.43 -0.04 0.02 -0.04 1.68 2.05 1ujdA14 LYS 40 HE2 0.06 -0.02 0.02 -0.04 2.99 3.01 1ujdA14 LYS 40 HE3 0.09 0.04 0.01 -0.04 2.99 3.09 1ujdA14 GLU 41 H -0.01 0.11 0.14 -0.55 8.60 8.30 1ujdA14 GLU 41 HA -0.02 0.04 0.27 -0.75 4.29 3.84 1ujdA14 GLU 41 HB2 -0.02 -0.01 0.11 -0.04 2.09 2.14 1ujdA14 GLU 41 HB3 -0.04 0.01 -0.04 -0.04 1.99 1.87 1ujdA14 GLU 41 HG2 -0.02 0.06 -0.05 -0.04 2.34 2.29 1ujdA14 GLU 41 HG3 -0.01 -0.01 -0.08 -0.04 2.34 2.20 1ujdA14 ILE 42 H -0.03 0.46 0.27 -0.55 8.25 8.40 1ujdA14 ILE 42 HA -0.08 0.19 0.63 -0.75 4.18 4.17 1ujdA14 ILE 42 HB -0.04 -0.07 0.00 -0.04 1.89 1.74 1ujdA14 ILE 42 HG12 -0.12 -0.04 -0.17 -0.04 1.49 1.13 1ujdA14 ILE 42 HG13 -0.08 -0.00 -0.05 -0.04 1.21 1.03 1ujdA14 ILE 42 HG23 -0.08 0.01 -0.26 -0.04 0.93 0.56 1ujdA14 ILE 42 HD13 -0.34 -0.01 -0.35 -0.04 0.88 0.14 1ujdA14 PRO 43 HA -0.03 0.03 0.51 -0.51 4.44 4.43 1ujdA14 PRO 43 HB2 -0.03 0.05 0.24 -0.04 2.28 2.50 1ujdA14 PRO 43 HB3 -0.06 -0.02 0.14 -0.04 2.02 2.05 1ujdA14 PRO 43 HG2 -0.04 0.11 0.18 -0.04 2.03 2.23 1ujdA14 PRO 43 HG3 -0.09 -0.02 0.19 -0.04 2.03 2.07 1ujdA14 PRO 43 HD2 -0.05 0.09 0.07 -0.04 3.68 3.74 1ujdA14 PRO 43 HD3 -0.10 0.18 0.18 -0.04 3.65 3.87 1ujdA14 GLY 44 H 0.01 0.28 0.19 -0.55 8.43 8.37 1ujdA14 GLY 44 HA2 -0.00 -0.09 0.38 -0.51 4.01 3.79 1ujdA14 GLY 44 HA3 -0.00 0.22 0.75 -0.51 4.01 4.46 1ujdA14 HIS 45 H 0.05 -0.05 0.09 -0.55 8.41 7.95 1ujdA14 HIS 45 HA -0.04 0.19 0.43 -0.75 4.63 4.46 1ujdA14 HIS 45 HB2 -0.05 0.01 -0.51 -0.04 3.26 2.68 1ujdA14 HIS 45 HB3 -0.03 -0.09 0.10 -0.04 3.20 3.14 1ujdA14 HIS 45 HD2 -0.10 0.12 -0.02 -0.04 6.97 6.93 1ujdA14 HIS 45 HE1 -0.05 -0.00 -0.04 -0.04 7.75 7.61 1ujdA14 SER 46 H -0.03 0.14 0.07 -0.55 8.46 8.10 1ujdA14 SER 46 HA -0.01 0.02 0.33 -0.75 4.49 4.07 1ujdA14 SER 46 HB2 -0.04 0.02 -0.34 -0.04 3.95 3.55 1ujdA14 SER 46 HB3 -0.00 0.08 0.21 -0.04 3.93 4.17 1ujdA14 GLY 47 H 0.02 -0.16 -0.32 -0.55 8.43 7.43 1ujdA14 GLY 47 HA2 0.01 -0.04 0.29 -0.51 4.01 3.77 1ujdA14 GLY 47 HA3 0.01 0.06 0.40 -0.51 4.01 3.97 1ujdA14 GLU 48 H 0.05 0.03 0.02 -0.55 8.60 8.16 1ujdA14 GLU 48 HA 0.02 0.21 0.99 -0.75 4.29 4.76 1ujdA14 GLU 48 HB2 0.14 0.24 -0.12 -0.04 2.09 2.31 1ujdA14 GLU 48 HB3 0.06 -0.10 0.01 -0.04 1.99 1.91 1ujdA14 GLU 48 HG2 -0.00 -0.03 -0.06 -0.04 2.34 2.20 1ujdA14 GLU 48 HG3 -0.01 -0.01 0.05 -0.04 2.34 2.33 1ujdA14 ILE 49 H -0.00 0.18 0.14 -0.55 8.25 8.01 1ujdA14 ILE 49 HA -0.02 0.13 0.44 -0.75 4.18 3.99 1ujdA14 ILE 49 HB 0.01 -0.04 -0.10 -0.04 1.89 1.71 1ujdA14 ILE 49 HG12 0.01 0.03 0.12 -0.04 1.49 1.60 1ujdA14 ILE 49 HG13 0.00 -0.15 0.18 -0.04 1.21 1.19 1ujdA14 ILE 49 HG23 0.01 0.05 -0.15 -0.04 0.93 0.80 1ujdA14 ILE 49 HD13 0.02 0.01 -0.02 -0.04 0.88 0.85 1ujdA14 GLY 50 H -0.01 0.78 0.08 -0.55 8.43 8.73 1ujdA14 GLY 50 HA2 -0.04 0.03 0.69 -0.51 4.01 4.19 1ujdA14 GLY 50 HA3 -0.07 0.09 0.24 -0.51 4.01 3.75 1ujdA14 ALA 51 H -0.01 0.33 0.10 -0.55 8.40 8.28 1ujdA14 ALA 51 HA 0.04 0.03 0.83 -0.75 4.34 4.49 1ujdA14 ALA 51 HB3 -0.03 0.05 0.02 -0.04 1.41 1.41 1ujdA14 TYR 52 H 0.05 0.20 -0.00 -0.55 8.29 7.99 1ujdA14 TYR 52 HA -0.03 0.17 0.84 -0.75 4.56 4.79 1ujdA14 TYR 52 HB2 -0.02 0.04 -0.34 -0.04 3.06 2.70 1ujdA14 TYR 52 HB3 -0.03 0.00 -0.45 -0.04 2.98 2.46 1ujdA14 TYR 52 HD2 -0.01 -0.04 -0.26 -0.04 7.15 6.80 1ujdA14 TYR 52 HE2 0.04 0.04 -0.09 -0.04 6.85 6.80 1ujdA14 ILE 53 H -0.01 0.65 0.18 -0.55 8.25 8.52 1ujdA14 ILE 53 HA -0.26 0.03 0.61 -0.75 4.18 3.80 1ujdA14 ILE 53 HB -0.01 -0.05 0.21 -0.04 1.89 1.99 1ujdA14 ILE 53 HG12 -0.06 -0.03 -0.08 -0.04 1.49 1.28 1ujdA14 ILE 53 HG13 -0.04 -0.03 0.01 -0.04 1.21 1.11 1ujdA14 ILE 53 HG23 -0.06 -0.01 -0.27 -0.04 0.93 0.56 1ujdA14 ILE 53 HD13 0.04 0.01 -0.05 -0.04 0.88 0.85 1ujdA14 ALA 54 H -0.45 0.18 0.34 -0.55 8.40 7.92 1ujdA14 ALA 54 HA -0.44 0.06 0.36 -0.75 4.34 3.57 1ujdA14 ALA 54 HB3 -0.18 -0.00 0.04 -0.04 1.41 1.23 1ujdA14 LYS 55 H -0.11 0.33 0.09 -0.55 8.42 8.17 1ujdA14 LYS 55 HA -0.01 0.12 0.52 -0.75 4.32 4.20 1ujdA14 LYS 55 HB2 0.00 0.18 -0.02 -0.04 1.87 1.98 1ujdA14 LYS 55 HB3 -0.02 -0.07 -0.15 -0.04 1.79 1.51 1ujdA14 LYS 55 HG2 -0.01 -0.01 -0.17 -0.04 1.46 1.23 1ujdA14 LYS 55 HG3 -0.01 -0.04 -0.61 -0.04 1.46 0.75 1ujdA14 LYS 55 HD2 0.01 -0.14 0.10 -0.04 1.69 1.62 1ujdA14 LYS 55 HD3 0.01 0.03 0.01 -0.04 1.68 1.69 1ujdA14 LYS 55 HE2 -0.00 0.21 -0.18 -0.04 2.99 2.97 1ujdA14 LYS 55 HE3 0.01 0.00 0.00 -0.04 2.99 2.96 1ujdA14 ILE 56 H -0.00 0.23 0.05 -0.55 8.25 7.98 1ujdA14 ILE 56 HA -0.02 0.03 0.89 -0.75 4.18 4.33 1ujdA14 ILE 56 HB 0.01 0.02 0.07 -0.04 1.89 1.94 1ujdA14 ILE 56 HG12 -0.01 -0.02 -0.27 -0.04 1.49 1.15 1ujdA14 ILE 56 HG13 0.00 -0.03 -0.37 -0.04 1.21 0.78 1ujdA14 ILE 56 HG23 0.01 0.06 -0.19 -0.04 0.93 0.78 1ujdA14 ILE 56 HD13 0.02 0.04 -0.47 -0.04 0.88 0.43 1ujdA14 LEU 57 H -0.01 0.11 0.08 -0.55 8.37 8.00 1ujdA14 LEU 57 HA -0.01 0.09 0.25 -0.75 4.35 3.93 1ujdA14 LEU 57 HB2 -0.00 0.13 0.13 -0.04 1.64 1.85 1ujdA14 LEU 57 HB3 -0.00 0.09 -0.07 -0.04 1.64 1.62 1ujdA14 LEU 57 HG -0.01 -0.19 -0.13 -0.04 1.64 1.27 1ujdA14 LEU 57 HD13 -0.01 0.03 -0.03 -0.04 0.93 0.88 1ujdA14 LEU 57 HD23 -0.02 -0.01 -0.19 -0.04 0.89 0.62 1ujdA14 PRO 58 HA 0.00 0.09 0.59 -0.51 4.44 4.62 1ujdA14 PRO 58 HB2 0.00 0.05 0.08 -0.04 2.28 2.37 1ujdA14 PRO 58 HB3 0.00 0.04 0.10 -0.04 2.02 2.13 1ujdA14 PRO 58 HG2 -0.00 0.04 0.11 -0.04 2.03 2.13 1ujdA14 PRO 58 HG3 -0.00 0.04 0.08 -0.04 2.03 2.10 1ujdA14 PRO 58 HD2 -0.00 0.06 0.12 -0.04 3.68 3.82 1ujdA14 PRO 58 HD3 -0.00 0.10 0.14 -0.04 3.65 3.85 1ujdA14 GLY 59 H 0.01 0.19 0.20 -0.55 8.43 8.28 1ujdA14 GLY 59 HA2 0.01 0.05 0.29 -0.51 4.01 3.85 1ujdA14 GLY 59 HA3 0.00 0.08 0.41 -0.51 4.01 3.99 1ujdA14 GLY 60 H 0.01 0.04 -0.14 -0.55 8.43 7.80 1ujdA14 GLY 60 HA2 0.01 0.29 0.77 -0.51 4.01 4.56 1ujdA14 GLY 60 HA3 0.01 -0.01 0.29 -0.51 4.01 3.79 1ujdA14 SER 61 H 0.02 0.10 0.17 -0.55 8.46 8.20 1ujdA14 SER 61 HA 0.02 0.24 0.53 -0.75 4.49 4.53 1ujdA14 SER 61 HB2 0.05 -0.14 0.03 -0.04 3.95 3.85 1ujdA14 SER 61 HB3 0.04 0.27 0.01 -0.04 3.93 4.22 1ujdA14 ALA 62 H 0.04 0.14 -0.04 -0.55 8.40 7.99 1ujdA14 ALA 62 HA 0.06 0.14 0.41 -0.75 4.34 4.20 1ujdA14 ALA 62 HB3 0.05 0.03 0.01 -0.04 1.41 1.45 1ujdA14 GLU 63 H 0.02 -0.02 -0.28 -0.55 8.60 7.78 1ujdA14 GLU 63 HA 0.02 0.22 0.37 -0.75 4.29 4.14 1ujdA14 GLU 63 HB2 0.01 0.13 0.04 -0.04 2.09 2.24 1ujdA14 GLU 63 HB3 0.01 -0.19 0.02 -0.04 1.99 1.78 1ujdA14 GLU 63 HG2 0.01 -0.11 0.08 -0.04 2.34 2.27 1ujdA14 GLU 63 HG3 0.01 0.08 0.05 -0.04 2.34 2.45 1ujdA14 GLN 64 H 0.02 -0.01 -0.80 -0.55 8.47 7.13 1ujdA14 GLN 64 HA 0.01 0.05 0.32 -0.75 4.36 3.98 1ujdA14 GLN 64 HB2 0.02 -0.04 0.27 -0.04 2.15 2.36 1ujdA14 GLN 64 HB3 0.01 -0.03 -0.04 -0.04 2.02 1.92 1ujdA14 GLN 64 HG2 0.01 -0.04 -0.00 -0.04 2.40 2.32 1ujdA14 GLN 64 HG3 0.01 0.07 -0.06 -0.04 2.39 2.38 1ujdA14 GLN 64 HE21 0.01 0.02 -0.01 -0.04 6.97 6.95 1ujdA14 GLN 64 HE22 0.00 -0.02 -0.03 -0.04 7.69 7.60 1ujdA14 THR 65 H 0.02 0.29 -0.20 -0.55 8.28 7.84 1ujdA14 THR 65 HA 0.01 0.02 0.38 -0.75 4.39 4.04 1ujdA14 THR 65 HB 0.01 -0.10 0.10 -0.04 4.32 4.29 1ujdA14 THR 65 HG23 0.02 0.03 0.19 -0.04 1.22 1.41 1ujdA14 GLY 66 H 0.02 0.19 -0.45 -0.55 8.43 7.65 1ujdA14 GLY 66 HA2 0.01 0.10 0.28 -0.51 4.01 3.90 1ujdA14 GLY 66 HA3 0.01 0.15 0.73 -0.51 4.01 4.39 1ujdA14 LYS 67 H 0.01 0.12 -0.47 -0.55 8.42 7.54 1ujdA14 LYS 67 HA 0.02 0.09 0.35 -0.75 4.32 4.03 1ujdA14 LYS 67 HB2 0.01 -0.03 0.05 -0.04 1.87 1.86 1ujdA14 LYS 67 HB3 0.02 -0.03 -0.08 -0.04 1.79 1.65 1ujdA14 LYS 67 HG2 0.01 -0.02 -0.04 -0.04 1.46 1.37 1ujdA14 LYS 67 HG3 0.01 0.04 -0.02 -0.04 1.46 1.45 1ujdA14 LYS 67 HD2 0.00 0.07 -0.01 -0.04 1.69 1.71 1ujdA14 LYS 67 HD3 -0.00 -0.05 -0.02 -0.04 1.68 1.57 1ujdA14 LYS 67 HE2 0.01 0.00 -0.03 -0.04 2.99 2.93 1ujdA14 LYS 67 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 1ujdA14 LEU 68 H 0.03 -0.02 -0.10 -0.55 8.37 7.73 1ujdA14 LEU 68 HA 0.04 -0.04 0.27 -0.75 4.35 3.87 1ujdA14 LEU 68 HB2 0.04 0.19 0.05 -0.04 1.64 1.88 1ujdA14 LEU 68 HB3 0.05 -0.05 -0.15 -0.04 1.64 1.45 1ujdA14 LEU 68 HG 0.08 -0.03 -0.03 -0.04 1.64 1.63 1ujdA14 LEU 68 HD13 0.10 -0.00 -0.08 -0.04 0.93 0.90 1ujdA14 LEU 68 HD23 0.04 -0.01 -0.02 -0.04 0.89 0.86 1ujdA14 MET 69 H 0.04 0.11 0.17 -0.55 8.47 8.25 1ujdA14 MET 69 HA 0.03 0.16 0.83 -0.75 4.52 4.78 1ujdA14 MET 69 HB2 0.03 -0.03 0.03 -0.04 2.15 2.15 1ujdA14 MET 69 HB3 0.03 0.02 0.08 -0.04 2.03 2.12 1ujdA14 MET 69 HG2 0.03 0.35 -0.41 -0.04 2.63 2.55 1ujdA14 MET 69 HG3 0.03 -0.01 -0.02 -0.04 2.56 2.51 1ujdA14 MET 69 HE3 0.02 0.02 0.11 -0.04 2.10 2.21 1ujdA14 GLU 70 H 0.03 0.14 0.13 -0.55 8.60 8.35 1ujdA14 GLU 70 HA 0.03 0.03 0.43 -0.75 4.29 4.02 1ujdA14 GLU 70 HB2 0.03 0.04 0.09 -0.04 2.09 2.21 1ujdA14 GLU 70 HB3 0.04 0.10 0.09 -0.04 1.99 2.19 1ujdA14 GLU 70 HG2 0.01 -0.20 0.10 -0.04 2.34 2.21 1ujdA14 GLU 70 HG3 0.01 -0.05 -0.00 -0.04 2.34 2.26 1ujdA14 GLY 71 H 0.10 0.39 0.17 -0.55 8.43 8.55 1ujdA14 GLY 71 HA2 0.21 0.08 0.31 -0.51 4.01 4.10 1ujdA14 GLY 71 HA3 0.08 0.15 0.55 -0.51 4.01 4.28 1ujdA14 MET 72 H 0.08 0.10 -0.13 -0.55 8.47 7.97 1ujdA14 MET 72 HA 0.05 0.28 0.83 -0.75 4.52 4.93 1ujdA14 MET 72 HB2 0.05 0.11 0.11 -0.04 2.15 2.38 1ujdA14 MET 72 HB3 0.06 -0.10 -0.12 -0.04 2.03 1.83 1ujdA14 MET 72 HG2 0.05 0.16 -0.34 -0.04 2.63 2.45 1ujdA14 MET 72 HG3 0.04 -0.12 -0.05 -0.04 2.56 2.39 1ujdA14 MET 72 HE3 0.05 -0.04 -0.12 -0.04 2.10 1.95 1ujdA14 GLN 73 H 0.04 0.25 0.04 -0.55 8.47 8.24 1ujdA14 GLN 73 HA 0.09 0.06 0.63 -0.75 4.36 4.38 1ujdA14 GLN 73 HB2 -0.01 0.00 -0.01 -0.04 2.15 2.09 1ujdA14 GLN 73 HB3 -0.03 -0.01 0.12 -0.04 2.02 2.06 1ujdA14 GLN 73 HG2 -0.05 -0.04 -0.44 -0.04 2.40 1.83 1ujdA14 GLN 73 HG3 -0.03 0.09 -0.09 -0.04 2.39 2.32 1ujdA14 GLN 73 HE21 -0.17 -0.02 -0.11 -0.04 6.97 6.63 1ujdA14 GLN 73 HE22 -0.38 0.02 -0.09 -0.04 7.69 7.20 1ujdA14 VAL 74 H 0.05 0.31 0.17 -0.55 8.24 8.21 1ujdA14 VAL 74 HA 0.09 0.08 0.65 -0.75 4.13 4.19 1ujdA14 VAL 74 HB 0.03 -0.06 -0.07 -0.04 2.12 1.97 1ujdA14 VAL 74 HG13 0.21 -0.02 -0.22 -0.04 0.97 0.90 1ujdA14 VAL 74 HG23 0.02 -0.02 -0.11 -0.04 0.95 0.80 1ujdA14 LEU 75 H 0.10 0.50 0.42 -0.55 8.37 8.84 1ujdA14 LEU 75 HA 0.02 -0.01 0.45 -0.75 4.35 4.06 1ujdA14 LEU 75 HB2 0.20 -0.02 0.09 -0.04 1.64 1.87 1ujdA14 LEU 75 HB3 0.13 -0.04 0.01 -0.04 1.64 1.69 1ujdA14 LEU 75 HG 0.05 0.08 -0.04 -0.04 1.64 1.69 1ujdA14 LEU 75 HD13 0.32 -0.01 -0.24 -0.04 0.93 0.96 1ujdA14 LEU 75 HD23 -0.20 -0.01 -0.07 -0.04 0.89 0.57 1ujdA14 GLU 76 H 0.15 0.30 0.19 -0.55 8.60 8.70 1ujdA14 GLU 76 HA 0.13 0.14 0.81 -0.75 4.29 4.62 1ujdA14 GLU 76 HB2 0.13 -0.09 -0.13 -0.04 2.09 1.95 1ujdA14 GLU 76 HB3 0.11 0.11 -0.40 -0.04 1.99 1.76 1ujdA14 GLU 76 HG2 0.11 0.13 -0.19 -0.04 2.34 2.35 1ujdA14 GLU 76 HG3 0.12 0.13 -0.54 -0.04 2.34 2.00 1ujdA14 TRP 77 H 0.21 0.84 -0.02 -0.55 7.97 8.46 1ujdA14 TRP 77 HA 0.01 0.12 0.96 -0.75 4.62 4.95 1ujdA14 TRP 77 HB2 -0.01 -0.06 -0.20 -0.04 3.23 2.92 1ujdA14 TRP 77 HB3 -0.01 0.07 -0.04 -0.04 3.23 3.20 1ujdA14 TRP 77 HD1 -0.01 0.14 -0.27 -0.04 7.22 7.03 1ujdA14 TRP 77 HE1 -0.02 0.17 -0.01 -0.04 10.20 10.30 1ujdA14 TRP 77 HE3 -0.02 -0.03 -0.07 -0.04 7.59 7.44 1ujdA14 TRP 77 HZ2 -0.02 -0.00 -0.13 -0.04 7.44 7.25 1ujdA14 TRP 77 HZ3 -0.02 -0.05 -0.18 -0.04 7.13 6.84 1ujdA14 TRP 77 HH2 -0.02 -0.08 -0.18 -0.04 7.19 6.87 1ujdA14 ASN 78 H -0.38 0.83 0.26 -0.55 8.53 8.69 1ujdA14 ASN 78 HA -0.28 -0.10 0.43 -0.75 4.76 4.05 1ujdA14 ASN 78 HB2 -0.15 0.18 -0.37 -0.04 2.88 2.50 1ujdA14 ASN 78 HB3 -0.05 0.01 0.38 -0.04 2.79 3.10 1ujdA14 ASN 78 HD21 0.03 0.23 0.04 -0.04 7.03 7.29 1ujdA14 ASN 78 HD22 -0.09 -0.03 0.11 -0.04 7.74 7.69 1ujdA14 GLY 79 H -0.03 0.04 -0.39 -0.55 8.43 7.49 1ujdA14 GLY 79 HA2 0.02 -0.03 0.21 -0.51 4.01 3.70 1ujdA14 GLY 79 HA3 -0.00 0.16 0.52 -0.51 4.01 4.18 1ujdA14 ILE 80 H 0.05 0.36 -0.75 -0.55 8.25 7.36 1ujdA14 ILE 80 HA 0.06 0.06 0.38 -0.75 4.18 3.93 1ujdA14 ILE 80 HB 0.12 0.11 0.06 -0.04 1.89 2.13 1ujdA14 ILE 80 HG12 0.05 -0.03 0.04 -0.04 1.49 1.51 1ujdA14 ILE 80 HG13 0.04 -0.07 0.02 -0.04 1.21 1.16 1ujdA14 ILE 80 HG23 0.06 0.03 -0.07 -0.04 0.93 0.91 1ujdA14 ILE 80 HD13 0.06 0.11 0.12 -0.04 0.88 1.14 1ujdA14 PRO 81 HA 0.09 0.03 0.62 -0.51 4.44 4.67 1ujdA14 PRO 81 HB2 0.05 0.09 -0.03 -0.04 2.28 2.35 1ujdA14 PRO 81 HB3 0.08 0.00 0.10 -0.04 2.02 2.15 1ujdA14 PRO 81 HG2 0.05 0.03 0.06 -0.04 2.03 2.13 1ujdA14 PRO 81 HG3 0.05 0.02 0.08 -0.04 2.03 2.14 1ujdA14 PRO 81 HD2 0.05 0.06 0.19 -0.04 3.68 3.95 1ujdA14 PRO 81 HD3 0.05 0.18 0.24 -0.04 3.65 4.08 1ujdA14 LEU 82 H 0.06 0.31 0.32 -0.55 8.37 8.51 1ujdA14 LEU 82 HA 0.02 0.18 0.77 -0.75 4.35 4.56 1ujdA14 LEU 82 HB2 0.03 0.15 0.01 -0.04 1.64 1.79 1ujdA14 LEU 82 HB3 -0.01 -0.14 -0.06 -0.04 1.64 1.39 1ujdA14 LEU 82 HG 0.11 0.02 -0.21 -0.04 1.64 1.52 1ujdA14 LEU 82 HD13 0.03 0.00 -0.24 -0.04 0.93 0.68 1ujdA14 LEU 82 HD23 0.01 0.01 -0.20 -0.04 0.89 0.67 1ujdA14 THR 83 H 0.02 0.16 0.19 -0.55 8.28 8.11 1ujdA14 THR 83 HA -0.02 -0.09 0.50 -0.75 4.39 4.02 1ujdA14 THR 83 HB 0.01 0.01 0.16 -0.04 4.32 4.45 1ujdA14 THR 83 HG23 -0.06 0.03 -0.01 -0.04 1.22 1.14 1ujdA14 SER 84 H -0.01 0.26 0.21 -0.55 8.46 8.38 1ujdA14 SER 84 HA 0.01 -0.03 0.37 -0.75 4.49 4.09 1ujdA14 SER 84 HB2 0.01 -0.05 -0.34 -0.04 3.95 3.54 1ujdA14 SER 84 HB3 0.02 0.13 0.36 -0.04 3.93 4.40 1ujdA14 LYS 85 H 0.01 0.02 0.07 -0.55 8.42 7.97 1ujdA14 LYS 85 HA 0.01 0.21 0.82 -0.75 4.32 4.61 1ujdA14 LYS 85 HB2 0.00 0.03 -0.03 -0.04 1.87 1.84 1ujdA14 LYS 85 HB3 0.01 -0.21 0.09 -0.04 1.79 1.64 1ujdA14 LYS 85 HG2 0.02 -0.04 -1.12 -0.04 1.46 0.27 1ujdA14 LYS 85 HG3 0.02 0.08 -0.21 -0.04 1.46 1.30 1ujdA14 LYS 85 HD2 0.02 -0.17 -0.01 -0.04 1.69 1.49 1ujdA14 LYS 85 HD3 0.02 0.11 -0.14 -0.04 1.68 1.63 1ujdA14 LYS 85 HE2 0.03 0.29 -0.09 -0.04 2.99 3.18 1ujdA14 LYS 85 HE3 0.02 -0.09 -0.07 -0.04 2.99 2.82 1ujdA14 THR 86 H 0.02 0.15 0.14 -0.55 8.28 8.04 1ujdA14 THR 86 HA 0.05 0.26 0.92 -0.75 4.39 4.86 1ujdA14 THR 86 HB 0.05 0.02 0.08 -0.04 4.32 4.43 1ujdA14 THR 86 HG23 0.02 0.05 -0.08 -0.04 1.22 1.17 1ujdA14 TYR 87 H 0.17 0.30 -0.01 -0.55 8.29 8.19 1ujdA14 TYR 87 HA -0.02 -0.12 0.26 -0.75 4.56 3.92 1ujdA14 TYR 87 HB2 0.00 0.23 0.24 -0.04 3.06 3.49 1ujdA14 TYR 87 HB3 -0.01 -0.08 0.08 -0.04 2.98 2.93 1ujdA14 TYR 87 HD2 -0.00 0.05 -0.11 -0.04 7.15 7.04 1ujdA14 TYR 87 HE2 -0.03 0.02 0.02 -0.04 6.85 6.82 1ujdA14 GLU 88 H 0.14 -0.02 -0.57 -0.55 8.60 7.60 1ujdA14 GLU 88 HA 0.11 0.12 0.45 -0.75 4.29 4.22 1ujdA14 GLU 88 HB2 0.07 -0.06 0.07 -0.04 2.09 2.12 1ujdA14 GLU 88 HB3 0.04 0.07 -0.02 -0.04 1.99 2.03 1ujdA14 GLU 88 HG2 0.12 0.01 -0.01 -0.04 2.34 2.42 1ujdA14 GLU 88 HG3 0.05 0.01 0.00 -0.04 2.34 2.37 1ujdA14 GLU 89 H 0.02 -0.01 0.01 -0.55 8.60 8.07 1ujdA14 GLU 89 HA 0.00 0.05 0.31 -0.75 4.29 3.90 1ujdA14 GLU 89 HB2 0.01 -0.21 0.20 -0.04 2.09 2.05 1ujdA14 GLU 89 HB3 0.01 0.12 0.01 -0.04 1.99 2.09 1ujdA14 GLU 89 HG2 0.01 0.07 0.06 -0.04 2.34 2.44 1ujdA14 GLU 89 HG3 0.02 -0.09 0.12 -0.04 2.34 2.34 1ujdA14 VAL 90 H -0.03 0.40 -0.26 -0.55 8.24 7.80 1ujdA14 VAL 90 HA -0.05 0.06 0.21 -0.75 4.13 3.60 1ujdA14 VAL 90 HB -0.17 0.03 -0.21 -0.04 2.12 1.73 1ujdA14 VAL 90 HG13 -0.18 0.07 -0.33 -0.04 0.97 0.49 1ujdA14 VAL 90 HG23 -0.04 -0.02 -0.23 -0.04 0.95 0.61 1ujdA14 GLN 91 H -0.18 0.37 -0.26 -0.55 8.47 7.85 1ujdA14 GLN 91 HA -0.24 -0.04 0.33 -0.75 4.36 3.66 1ujdA14 GLN 91 HB2 -0.13 0.20 0.29 -0.04 2.15 2.46 1ujdA14 GLN 91 HB3 -0.07 -0.03 0.11 -0.04 2.02 1.99 1ujdA14 GLN 91 HG2 -0.23 -0.00 0.13 -0.04 2.40 2.25 1ujdA14 GLN 91 HG3 -0.14 -0.03 0.10 -0.04 2.39 2.27 1ujdA14 GLN 91 HE21 -0.13 -0.00 0.06 -0.04 6.97 6.86 1ujdA14 GLN 91 HE22 -0.07 -0.01 0.02 -0.04 7.69 7.59 1ujdA14 SER 92 H -0.05 0.36 -0.09 -0.55 8.46 8.14 1ujdA14 SER 92 HA -0.02 -0.01 0.31 -0.75 4.49 4.01 1ujdA14 SER 92 HB2 -0.01 0.16 0.17 -0.04 3.95 4.23 1ujdA14 SER 92 HB3 0.00 -0.00 -0.07 -0.04 3.93 3.83 1ujdA14 ILE 93 H -0.02 0.42 -0.18 -0.55 8.25 7.92 1ujdA14 ILE 93 HA 0.06 -0.04 0.29 -0.75 4.18 3.74 1ujdA14 ILE 93 HB 0.00 0.16 0.11 -0.04 1.89 2.12 1ujdA14 ILE 93 HG12 0.05 -0.03 -0.01 -0.04 1.49 1.46 1ujdA14 ILE 93 HG13 0.02 -0.05 -0.04 -0.04 1.21 1.10 1ujdA14 ILE 93 HG23 0.16 -0.03 -0.20 -0.04 0.93 0.82 1ujdA14 ILE 93 HD13 0.04 -0.03 -0.13 -0.04 0.88 0.71 1ujdA14 ILE 94 H -0.12 0.49 -0.21 -0.55 8.25 7.86 1ujdA14 ILE 94 HA -0.07 -0.01 0.46 -0.75 4.18 3.81 1ujdA14 ILE 94 HB -0.39 -0.02 0.10 -0.04 1.89 1.54 1ujdA14 ILE 94 HG12 -0.37 -0.01 -0.15 -0.04 1.49 0.92 1ujdA14 ILE 94 HG13 -0.32 0.05 -0.34 -0.04 1.21 0.56 1ujdA14 ILE 94 HG23 -1.60 -0.06 -0.08 -0.04 0.93 -0.85 1ujdA14 ILE 94 HD13 -0.66 -0.05 -0.19 -0.04 0.88 -0.06 1ujdA14 SER 95 H -0.10 0.94 0.11 -0.55 8.46 8.86 1ujdA14 SER 95 HA -0.00 -0.08 0.42 -0.75 4.49 4.07 1ujdA14 SER 95 HB2 -0.07 -0.04 0.03 -0.04 3.95 3.83 1ujdA14 SER 95 HB3 -0.02 0.00 0.17 -0.04 3.93 4.04 1ujdA14 GLN 96 H 0.10 0.72 0.06 -0.55 8.47 8.82 1ujdA14 GLN 96 HA 0.05 -0.09 0.40 -0.75 4.36 3.97 1ujdA14 GLN 96 HB2 0.05 0.39 -0.41 -0.04 2.15 2.14 1ujdA14 GLN 96 HB3 0.05 -0.10 0.13 -0.04 2.02 2.07 1ujdA14 GLN 96 HG2 0.02 0.07 0.33 -0.04 2.40 2.79 1ujdA14 GLN 96 HG3 0.02 -0.07 0.04 -0.04 2.39 2.34 1ujdA14 GLN 96 HE21 0.03 0.02 -0.01 -0.04 6.97 6.97 1ujdA14 GLN 96 HE22 0.02 -0.07 -0.02 -0.04 7.69 7.59 1ujdA14 GLN 97 H 0.07 0.15 0.22 -0.55 8.47 8.36 1ujdA14 GLN 97 HA 0.06 0.25 0.87 -0.75 4.36 4.78 1ujdA14 GLN 97 HB2 0.05 0.12 0.03 -0.04 2.15 2.30 1ujdA14 GLN 97 HB3 0.17 0.16 -0.10 -0.04 2.02 2.21 1ujdA14 GLN 97 HG2 0.07 -0.12 -0.15 -0.04 2.40 2.16 1ujdA14 GLN 97 HG3 0.11 -0.08 -0.19 -0.04 2.39 2.19 1ujdA14 GLN 97 HE21 0.45 -0.05 -0.08 -0.04 6.97 7.25 1ujdA14 GLN 97 HE22 0.28 0.06 -0.03 -0.04 7.69 7.95 1ujdA14 SER 98 H 0.01 0.28 0.05 -0.55 8.46 8.26 1ujdA14 SER 98 HA 0.02 0.16 1.01 -0.75 4.49 4.93 1ujdA14 SER 98 HB2 0.00 0.01 0.16 -0.04 3.95 4.08 1ujdA14 SER 98 HB3 0.00 0.03 0.27 -0.04 3.93 4.19 1ujdA14 GLY 99 H 0.02 0.11 -0.21 -0.55 8.43 7.81 1ujdA14 GLY 99 HA2 0.02 -0.12 0.40 -0.51 4.01 3.80 1ujdA14 GLY 99 HA3 0.01 0.08 0.45 -0.51 4.01 4.04 1ujdA14 GLU 100 H 0.02 -0.04 0.07 -0.55 8.60 8.10 1ujdA14 GLU 100 HA -0.01 0.19 0.51 -0.75 4.29 4.23 1ujdA14 GLU 100 HB2 -0.02 -0.15 -0.16 -0.04 2.09 1.72 1ujdA14 GLU 100 HB3 -0.04 0.23 0.26 -0.04 1.99 2.40 1ujdA14 GLU 100 HG2 -0.08 -0.08 0.16 -0.04 2.34 2.31 1ujdA14 GLU 100 HG3 -0.03 -0.12 -0.06 -0.04 2.34 2.08 1ujdA14 ALA 101 H -0.13 0.37 0.34 -0.55 8.40 8.43 1ujdA14 ALA 101 HA -0.24 0.18 0.62 -0.75 4.34 4.15 1ujdA14 ALA 101 HB3 -0.44 0.03 -0.09 -0.04 1.41 0.87 1ujdA14 GLU 102 H -0.49 0.19 0.20 -0.55 8.60 7.96 1ujdA14 GLU 102 HA -0.30 0.19 1.10 -0.75 4.29 4.52 1ujdA14 GLU 102 HB2 -0.21 -0.01 0.09 -0.04 2.09 1.92 1ujdA14 GLU 102 HB3 -0.19 -0.03 -0.07 -0.04 1.99 1.65 1ujdA14 GLU 102 HG2 -0.11 0.06 -0.11 -0.04 2.34 2.13 1ujdA14 GLU 102 HG3 -0.15 0.02 -0.06 -0.04 2.34 2.11 1ujdA14 ILE 103 H -0.22 0.88 0.40 -0.55 8.25 8.76 1ujdA14 ILE 103 HA -0.09 0.17 1.05 -0.75 4.18 4.56 1ujdA14 ILE 103 HB -0.02 -0.02 -0.15 -0.04 1.89 1.66 1ujdA14 ILE 103 HG12 0.16 -0.05 -0.25 -0.04 1.49 1.31 1ujdA14 ILE 103 HG13 0.34 0.05 0.04 -0.04 1.21 1.60 1ujdA14 ILE 103 HG23 0.00 -0.02 -0.15 -0.04 0.93 0.72 1ujdA14 ILE 103 HD13 0.39 -0.01 -0.14 -0.04 0.88 1.08 1ujdA14 CYS 104 H 0.14 0.50 0.24 -0.55 8.50 8.83 1ujdA14 CYS 104 HA 0.04 0.25 1.06 -0.75 4.58 5.17 1ujdA14 CYS 104 HB2 0.07 0.03 -0.15 -0.04 2.97 2.87 1ujdA14 CYS 104 HB3 0.14 -0.18 0.17 -0.04 2.97 3.07 1ujdA14 VAL 105 H 0.08 0.33 0.22 -0.55 8.24 8.32 1ujdA14 VAL 105 HA 0.10 0.23 1.05 -0.75 4.13 4.75 1ujdA14 VAL 105 HB 0.07 0.03 -0.04 -0.04 2.12 2.14 1ujdA14 VAL 105 HG13 0.09 0.00 -0.26 -0.04 0.97 0.76 1ujdA14 VAL 105 HG23 0.07 0.00 -0.13 -0.04 0.95 0.85 1ujdA14 ARG 106 H 0.07 0.28 0.09 -0.55 8.46 8.34 1ujdA14 ARG 106 HA 0.24 0.15 1.11 -0.75 4.34 5.08 1ujdA14 ARG 106 HB2 -0.09 -0.05 -0.08 -0.04 1.90 1.64 1ujdA14 ARG 106 HB3 -0.05 -0.02 0.05 -0.04 1.80 1.74 1ujdA14 ARG 106 HG2 0.03 -0.04 -0.51 -0.04 1.67 1.11 1ujdA14 ARG 106 HG3 0.10 0.00 -0.09 -0.04 1.67 1.64 1ujdA14 ARG 106 HD2 -0.18 -0.00 -0.00 -0.04 3.22 3.00 1ujdA14 ARG 106 HD3 -0.21 0.03 0.03 -0.04 3.22 3.03 1ujdA14 LEU 107 H 0.19 0.29 0.16 -0.55 8.37 8.45 1ujdA14 LEU 107 HA 0.08 0.02 0.31 -0.75 4.35 4.00 1ujdA14 LEU 107 HB2 0.12 -0.05 0.09 -0.04 1.64 1.77 1ujdA14 LEU 107 HB3 0.08 0.00 -0.00 -0.04 1.64 1.68 1ujdA14 LEU 107 HG 0.19 0.03 -0.71 -0.04 1.64 1.11 1ujdA14 LEU 107 HD13 0.10 0.00 -0.11 -0.04 0.93 0.88 1ujdA14 LEU 107 HD23 0.08 -0.01 -0.19 -0.04 0.89 0.73 1ujdA14 ASP 108 H 0.11 0.17 -0.02 -0.55 8.40 8.11 1ujdA14 ASP 108 HA 0.04 0.07 0.52 -0.75 4.63 4.50 1ujdA14 ASP 108 HB2 0.08 -0.03 0.18 -0.04 2.71 2.90 1ujdA14 ASP 108 HB3 0.05 -0.01 0.24 -0.04 2.70 2.93 1ujdA14 LEU 109 H 0.02 0.48 0.36 -0.55 8.37 8.68 1ujdA14 LEU 109 HA -0.01 -0.01 0.45 -0.75 4.35 4.03 1ujdA14 LEU 109 HB2 -0.03 0.10 -0.50 -0.04 1.64 1.17 1ujdA14 LEU 109 HB3 0.00 -0.08 0.00 -0.04 1.64 1.53 1ujdA14 LEU 109 HG -0.07 -0.09 0.04 -0.04 1.64 1.49 1ujdA14 LEU 109 HD13 -0.02 0.02 -0.03 -0.04 0.93 0.86 1ujdA14 LEU 109 HD23 -0.05 0.07 0.15 -0.04 0.89 1.02 1ujdA14 ASN 110 H -0.01 0.22 0.20 -0.55 8.53 8.40 1ujdA14 ASN 110 HA 0.02 0.39 0.86 -0.75 4.76 5.29 1ujdA14 ASN 110 HB2 0.01 -0.03 -0.19 -0.04 2.88 2.62 1ujdA14 ASN 110 HB3 -0.00 -0.07 0.02 -0.04 2.79 2.70 1ujdA14 ASN 110 HD21 0.00 -0.06 -0.06 -0.04 7.03 6.88 1ujdA14 ASN 110 HD22 0.01 -0.02 -0.03 -0.04 7.74 7.65 1ujdA14 MET 111 H 0.03 0.46 0.40 -0.55 8.47 8.82 1ujdA14 MET 111 HA -0.07 0.16 1.06 -0.75 4.52 4.92 1ujdA14 MET 111 HB2 0.11 -0.16 -0.15 -0.04 2.15 1.90 1ujdA14 MET 111 HB3 -0.29 0.09 -0.16 -0.04 2.03 1.63 1ujdA14 MET 111 HG2 -0.08 0.12 -0.13 -0.04 2.63 2.49 1ujdA14 MET 111 HG3 0.01 -0.08 -0.32 -0.04 2.56 2.12 1ujdA14 MET 111 HE3 -0.02 -0.01 -0.26 -0.04 2.10 1.77 1ujdA14 SER 112 H -0.10 0.12 0.14 -0.55 8.46 8.08 1ujdA14 SER 112 HA -0.01 0.10 0.59 -0.75 4.49 4.42 1ujdA14 SER 112 HB2 -0.06 -0.03 0.11 -0.04 3.95 3.93 1ujdA14 SER 112 HB3 -0.03 0.06 -0.03 -0.04 3.93 3.89 1ujdA14 GLY 113 H 0.03 0.15 0.21 -0.55 8.43 8.27 1ujdA14 GLY 113 HA2 0.09 0.17 0.89 -0.51 4.01 4.66 1ujdA14 GLY 113 HA3 0.10 0.09 0.33 -0.51 4.01 4.02 1ujdA14 PRO 114 HA 0.01 0.09 0.55 -0.51 4.44 4.59 1ujdA14 PRO 114 HB2 0.02 0.03 -0.04 -0.04 2.28 2.24 1ujdA14 PRO 114 HB3 0.02 0.03 0.08 -0.04 2.02 2.11 1ujdA14 PRO 114 HG2 0.05 0.01 0.05 -0.04 2.03 2.09 1ujdA14 PRO 114 HG3 0.06 0.03 0.07 -0.04 2.03 2.14 1ujdA14 PRO 114 HD2 0.10 0.11 0.22 -0.04 3.68 4.07 1ujdA14 PRO 114 HD3 0.11 0.17 0.23 -0.04 3.65 4.12 1ujdA14 SER 115 H 0.01 0.25 0.22 -0.55 8.46 8.39 1ujdA14 SER 115 HA 0.01 0.16 0.85 -0.75 4.49 4.75 1ujdA14 SER 115 HB2 0.01 0.07 -0.12 -0.04 3.95 3.87 1ujdA14 SER 115 HB3 0.01 0.03 -0.11 -0.04 3.93 3.82 1ujdA14 SER 116 H 0.01 0.00 0.11 -0.55 8.46 8.03 1ujdA14 SER 116 HA 0.00 0.28 1.02 -0.75 4.49 5.04 1ujdA14 SER 116 HB2 0.00 0.04 -0.07 -0.04 3.95 3.88 1ujdA14 SER 116 HB3 0.00 -0.11 0.11 -0.04 3.93 3.89 1ujdA14 GLY 117 H 0.00 0.01 0.08 -0.55 8.43 7.97 1ujdA14 GLY 117 HA2 0.00 0.11 0.16 -0.51 4.01 3.76 1ujdA14 GLY 117 HA3 0.00 0.19 0.36 -0.51 4.01 4.05