============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 5 1.000 9.544 1.262 -7.080 -99.200 -91.000 HIS 14 0.900 17.693 6.917 3.027 -99.200 -91.000 PHE 26 1.000 14.956 -8.350 -8.742 -99.200 -91.000 TYR 28 0.840 19.902 0.993 -13.379 -99.200 -91.000 HIS 30 0.900 13.353 -6.390 -11.193 -99.200 -91.000 TYR 31 0.840 14.429 3.582 -8.464 -99.200 -91.000 PHE 49 1.000 31.500 -3.326 -14.117 -99.200 -91.000 TRP 55 1.040 19.861 1.243 -21.569 -99.200 -91.000 TRP6 55 1.020 19.030 0.059 -23.423 -99.200 -91.000 TRP 58 1.040 14.104 -0.135 -17.268 -99.200 -91.000 TRP6 58 1.020 14.495 2.091 -17.860 -99.200 -91.000 TYR 73 0.840 13.208 -1.114 -5.922 -99.200 -91.000 TYR 84 0.840 24.182 -5.566 1.803 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nvlA14 SER 1 HA -0.00 -0.01 0.16 -0.75 4.49 3.88 1nvlA14 SER 1 HB2 0.00 -0.01 0.15 -0.04 3.95 4.06 1nvlA14 SER 1 HB3 0.00 -0.01 0.11 -0.04 3.93 3.99 1nvlA14 GLN 2 H 0.00 0.22 0.02 -0.55 8.47 8.17 1nvlA14 GLN 2 HA 0.04 0.18 0.81 -0.75 4.36 4.64 1nvlA14 GLN 2 HB2 0.01 0.08 0.03 -0.04 2.15 2.23 1nvlA14 GLN 2 HB3 0.02 0.00 0.20 -0.04 2.02 2.20 1nvlA14 GLN 2 HG2 0.07 -0.14 -0.04 -0.04 2.40 2.25 1nvlA14 GLN 2 HG3 0.04 0.07 0.03 -0.04 2.39 2.49 1nvlA14 GLN 2 HE21 0.15 -0.20 -0.04 -0.04 6.97 6.84 1nvlA14 GLN 2 HE22 0.14 0.06 -0.11 -0.04 7.69 7.74 1nvlA14 ALA 3 H 0.05 0.37 -0.11 -0.55 8.40 8.16 1nvlA14 ALA 3 HA 0.08 0.04 0.33 -0.75 4.34 4.04 1nvlA14 ALA 3 HB3 0.04 0.04 0.06 -0.04 1.41 1.51 1nvlA14 GLU 4 H 0.08 0.13 -0.22 -0.55 8.60 8.05 1nvlA14 GLU 4 HA 0.07 0.01 0.35 -0.75 4.29 3.97 1nvlA14 GLU 4 HB2 0.09 0.01 0.02 -0.04 2.09 2.17 1nvlA14 GLU 4 HB3 0.11 0.05 -0.04 -0.04 1.99 2.06 1nvlA14 GLU 4 HG2 0.05 0.04 0.01 -0.04 2.34 2.40 1nvlA14 GLU 4 HG3 0.05 0.03 0.05 -0.04 2.34 2.42 1nvlA14 PHE 5 H 0.26 0.57 -0.50 -0.55 8.34 8.12 1nvlA14 PHE 5 HA 0.21 0.07 0.52 -0.75 4.62 4.66 1nvlA14 PHE 5 HB2 0.06 -0.02 0.11 -0.04 3.15 3.26 1nvlA14 PHE 5 HB3 0.03 0.02 0.16 -0.04 3.06 3.23 1nvlA14 PHE 5 HD2 0.06 -0.04 -0.01 -0.04 7.28 7.25 1nvlA14 PHE 5 HE2 -0.55 0.02 -0.17 -0.04 7.38 6.63 1nvlA14 PHE 5 HZ -0.63 0.12 -0.04 -0.04 7.32 6.73 1nvlA14 ASP 6 H 0.24 0.21 0.08 -0.55 8.40 8.38 1nvlA14 ASP 6 HA -0.13 0.05 0.40 -0.75 4.63 4.21 1nvlA14 ASP 6 HB2 0.08 0.03 0.18 -0.04 2.71 2.96 1nvlA14 ASP 6 HB3 0.05 0.02 0.03 -0.04 2.70 2.76 1nvlA14 LYS 7 H 0.04 0.63 -0.29 -0.55 8.42 8.25 1nvlA14 LYS 7 HA 0.02 0.02 0.29 -0.75 4.32 3.89 1nvlA14 LYS 7 HB2 0.03 -0.05 -0.12 -0.04 1.87 1.69 1nvlA14 LYS 7 HB3 0.04 0.06 -0.04 -0.04 1.79 1.81 1nvlA14 LYS 7 HG2 0.01 0.03 -0.24 -0.04 1.46 1.22 1nvlA14 LYS 7 HG3 0.01 -0.01 -0.02 -0.04 1.46 1.40 1nvlA14 LYS 7 HD2 0.02 -0.04 -0.07 -0.04 1.69 1.56 1nvlA14 LYS 7 HD3 0.03 -0.01 -0.05 -0.04 1.68 1.61 1nvlA14 LYS 7 HE2 0.00 0.01 -0.04 -0.04 2.99 2.91 1nvlA14 LYS 7 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 1nvlA14 ALA 8 H 0.01 0.39 -0.41 -0.55 8.40 7.85 1nvlA14 ALA 8 HA -0.01 -0.03 0.39 -0.75 4.34 3.94 1nvlA14 ALA 8 HB3 0.04 0.03 0.21 -0.04 1.41 1.65 1nvlA14 ALA 9 H -0.06 0.71 -0.05 -0.55 8.40 8.46 1nvlA14 ALA 9 HA 0.03 -0.04 0.38 -0.75 4.34 3.96 1nvlA14 ALA 9 HB3 -0.22 0.02 0.09 -0.04 1.41 1.27 1nvlA14 GLU 10 H -0.01 0.79 -0.07 -0.55 8.60 8.76 1nvlA14 GLU 10 HA 0.01 -0.01 0.37 -0.75 4.29 3.91 1nvlA14 GLU 10 HB2 0.06 0.08 0.15 -0.04 2.09 2.35 1nvlA14 GLU 10 HB3 0.19 -0.03 -0.01 -0.04 1.99 2.09 1nvlA14 GLU 10 HG2 0.05 -0.04 0.01 -0.04 2.34 2.32 1nvlA14 GLU 10 HG3 0.03 0.18 -0.07 -0.04 2.34 2.43 1nvlA14 GLU 11 H 0.04 0.64 -0.13 -0.55 8.60 8.60 1nvlA14 GLU 11 HA 0.10 -0.03 0.28 -0.75 4.29 3.90 1nvlA14 GLU 11 HB2 -0.00 0.12 0.22 -0.04 2.09 2.39 1nvlA14 GLU 11 HB3 0.00 -0.09 0.02 -0.04 1.99 1.88 1nvlA14 GLU 11 HG2 0.01 -0.08 0.02 -0.04 2.34 2.24 1nvlA14 GLU 11 HG3 0.01 0.11 -0.00 -0.04 2.34 2.41 1nvlA14 VAL 12 H -0.03 0.71 -0.13 -0.55 8.24 8.24 1nvlA14 VAL 12 HA -0.05 -0.03 0.44 -0.75 4.13 3.74 1nvlA14 VAL 12 HB -0.12 0.08 0.11 -0.04 2.12 2.14 1nvlA14 VAL 12 HG13 -0.10 0.03 -0.03 -0.04 0.97 0.83 1nvlA14 VAL 12 HG23 -0.10 -0.03 0.02 -0.04 0.95 0.79 1nvlA14 LYS 13 H -0.09 0.74 0.03 -0.55 8.42 8.55 1nvlA14 LYS 13 HA -0.14 -0.05 0.37 -0.75 4.32 3.75 1nvlA14 LYS 13 HB2 -0.17 0.16 0.18 -0.04 1.87 2.00 1nvlA14 LYS 13 HB3 -0.35 -0.01 -0.02 -0.04 1.79 1.36 1nvlA14 LYS 13 HG2 -0.15 -0.02 0.05 -0.04 1.46 1.30 1nvlA14 LYS 13 HG3 -0.15 -0.04 0.03 -0.04 1.46 1.25 1nvlA14 LYS 13 HD2 -0.11 -0.05 -0.02 -0.04 1.69 1.47 1nvlA14 LYS 13 HD3 -0.14 -0.02 -0.06 -0.04 1.68 1.42 1nvlA14 LYS 13 HE2 -0.12 -0.00 -0.03 -0.04 2.99 2.80 1nvlA14 LYS 13 HE3 -0.07 -0.05 -0.03 -0.04 2.99 2.80 1nvlA14 HIS 14 H -0.04 0.36 -0.64 -0.55 8.41 7.54 1nvlA14 HIS 14 HA -0.03 0.02 0.50 -0.75 4.63 4.36 1nvlA14 HIS 14 HB2 -0.03 0.08 0.07 -0.04 3.26 3.34 1nvlA14 HIS 14 HB3 -0.02 -0.12 0.06 -0.04 3.20 3.07 1nvlA14 HIS 14 HD2 -0.02 -0.01 -0.03 -0.04 6.97 6.87 1nvlA14 HIS 14 HE1 -0.02 -0.10 -0.07 -0.04 7.75 7.52 1nvlA14 LEU 15 H -0.02 0.60 -0.26 -0.55 8.37 8.14 1nvlA14 LEU 15 HA 0.01 -0.10 0.41 -0.75 4.35 3.92 1nvlA14 LEU 15 HB2 -0.11 0.21 0.12 -0.04 1.64 1.82 1nvlA14 LEU 15 HB3 -0.12 -0.19 0.05 -0.04 1.64 1.34 1nvlA14 LEU 15 HG -0.02 0.14 0.22 -0.04 1.64 1.94 1nvlA14 LEU 15 HD13 -0.01 -0.04 0.01 -0.04 0.93 0.85 1nvlA14 LEU 15 HD23 0.06 -0.04 -0.03 -0.04 0.89 0.83 1nvlA14 LYS 16 H 0.00 0.08 0.12 -0.55 8.42 8.07 1nvlA14 LYS 16 HA -0.02 0.11 0.41 -0.75 4.32 4.07 1nvlA14 LYS 16 HB2 0.01 0.02 0.13 -0.04 1.87 2.00 1nvlA14 LYS 16 HB3 0.01 -0.01 0.05 -0.04 1.79 1.80 1nvlA14 LYS 16 HG2 0.00 0.00 0.07 -0.04 1.46 1.49 1nvlA14 LYS 16 HG3 0.01 -0.01 0.03 -0.04 1.46 1.45 1nvlA14 LYS 16 HD2 -0.01 -0.02 -0.17 -0.04 1.69 1.45 1nvlA14 LYS 16 HD3 -0.02 0.04 0.09 -0.04 1.68 1.75 1nvlA14 LYS 16 HE2 -0.00 -0.00 0.02 -0.04 2.99 2.97 1nvlA14 LYS 16 HE3 0.00 -0.01 0.00 -0.04 2.99 2.95 1nvlA14 THR 17 H -0.16 -0.01 -0.25 -0.55 8.28 7.31 1nvlA14 THR 17 HA -0.14 0.16 0.84 -0.75 4.39 4.49 1nvlA14 THR 17 HB -0.32 -0.02 -0.05 -0.04 4.32 3.88 1nvlA14 THR 17 HG23 -0.30 -0.04 -0.36 -0.04 1.22 0.48 1nvlA14 LYS 18 H -0.15 0.13 0.08 -0.55 8.42 7.93 1nvlA14 LYS 18 HA -0.14 0.17 0.59 -0.75 4.32 4.18 1nvlA14 LYS 18 HB2 -0.06 -0.03 0.15 -0.04 1.87 1.90 1nvlA14 LYS 18 HB3 -0.06 -0.00 0.07 -0.04 1.79 1.76 1nvlA14 LYS 18 HG2 -0.05 -0.01 0.03 -0.04 1.46 1.40 1nvlA14 LYS 18 HG3 -0.08 0.07 0.00 -0.04 1.46 1.41 1nvlA14 LYS 18 HD2 -0.05 0.07 0.09 -0.04 1.69 1.76 1nvlA14 LYS 18 HD3 -0.06 -0.05 0.15 -0.04 1.68 1.68 1nvlA14 LYS 18 HE2 -0.02 -0.02 0.04 -0.04 2.99 2.95 1nvlA14 LYS 18 HE3 -0.02 0.01 0.03 -0.04 2.99 2.97 1nvlA14 PRO 19 HA -0.05 0.08 0.31 -0.51 4.44 4.27 1nvlA14 PRO 19 HB2 0.06 -0.06 -0.01 -0.04 2.28 2.23 1nvlA14 PRO 19 HB3 0.30 -0.01 0.09 -0.04 2.02 2.37 1nvlA14 PRO 19 HG2 -0.03 0.01 0.02 -0.04 2.03 1.99 1nvlA14 PRO 19 HG3 -0.54 0.11 -0.04 -0.04 2.03 1.51 1nvlA14 PRO 19 HD2 -0.07 0.01 0.11 -0.04 3.68 3.68 1nvlA14 PRO 19 HD3 -0.20 0.45 0.37 -0.04 3.65 4.22 1nvlA14 ALA 20 H 0.12 0.08 0.12 -0.55 8.40 8.17 1nvlA14 ALA 20 HA 0.06 0.18 0.48 -0.75 4.34 4.30 1nvlA14 ALA 20 HB3 0.07 0.00 0.10 -0.04 1.41 1.54 1nvlA14 ASP 21 H 0.08 0.18 0.13 -0.55 8.40 8.25 1nvlA14 ASP 21 HA 0.07 0.12 0.34 -0.75 4.63 4.41 1nvlA14 ASP 21 HB2 0.12 -0.04 0.15 -0.04 2.71 2.90 1nvlA14 ASP 21 HB3 0.15 0.05 0.02 -0.04 2.70 2.88 1nvlA14 GLU 22 H 0.08 0.11 -0.11 -0.55 8.60 8.14 1nvlA14 GLU 22 HA 0.11 0.04 0.30 -0.75 4.29 3.99 1nvlA14 GLU 22 HB2 0.07 -0.01 0.01 -0.04 2.09 2.12 1nvlA14 GLU 22 HB3 0.08 0.07 0.01 -0.04 1.99 2.11 1nvlA14 GLU 22 HG2 0.06 0.07 0.02 -0.04 2.34 2.45 1nvlA14 GLU 22 HG3 0.08 -0.01 0.05 -0.04 2.34 2.42 1nvlA14 GLU 23 H 0.08 0.11 -0.41 -0.55 8.60 7.84 1nvlA14 GLU 23 HA 0.07 0.06 0.50 -0.75 4.29 4.16 1nvlA14 GLU 23 HB2 0.08 0.04 0.09 -0.04 2.09 2.25 1nvlA14 GLU 23 HB3 0.05 0.06 0.00 -0.04 1.99 2.06 1nvlA14 GLU 23 HG2 0.03 -0.10 -0.06 -0.04 2.34 2.18 1nvlA14 GLU 23 HG3 0.04 0.00 0.01 -0.04 2.34 2.36 1nvlA14 MET 24 H 0.08 0.64 -0.08 -0.55 8.47 8.56 1nvlA14 MET 24 HA 0.08 0.03 0.29 -0.75 4.52 4.17 1nvlA14 MET 24 HB2 0.06 0.03 0.12 -0.04 2.15 2.32 1nvlA14 MET 24 HB3 0.03 -0.02 -0.07 -0.04 2.03 1.93 1nvlA14 MET 24 HG2 0.04 0.01 -0.37 -0.04 2.63 2.27 1nvlA14 MET 24 HG3 0.03 -0.04 -0.42 -0.04 2.56 2.09 1nvlA14 MET 24 HE3 -0.01 -0.01 -0.06 -0.04 2.10 1.97 1nvlA14 LEU 25 H 0.12 0.78 -0.30 -0.55 8.37 8.41 1nvlA14 LEU 25 HA 0.15 -0.03 0.32 -0.75 4.35 4.04 1nvlA14 LEU 25 HB2 0.14 0.14 0.10 -0.04 1.64 1.97 1nvlA14 LEU 25 HB3 0.16 -0.01 -0.06 -0.04 1.64 1.69 1nvlA14 LEU 25 HG 0.08 0.03 -0.18 -0.04 1.64 1.52 1nvlA14 LEU 25 HD13 0.10 -0.03 -0.14 -0.04 0.93 0.82 1nvlA14 LEU 25 HD23 0.05 -0.01 -0.17 -0.04 0.89 0.73 1nvlA14 PHE 26 H 0.28 0.64 0.01 -0.55 8.34 8.71 1nvlA14 PHE 26 HA 0.23 -0.01 0.38 -0.75 4.62 4.47 1nvlA14 PHE 26 HB2 0.04 0.01 0.15 -0.04 3.15 3.31 1nvlA14 PHE 26 HB3 0.01 0.05 0.19 -0.04 3.06 3.27 1nvlA14 PHE 26 HD2 -0.08 0.02 -0.33 -0.04 7.28 6.85 1nvlA14 PHE 26 HE2 -0.22 -0.01 -0.25 -0.04 7.38 6.85 1nvlA14 PHE 26 HZ -0.26 -0.05 -0.09 -0.04 7.32 6.88 1nvlA14 ILE 27 H 0.34 0.64 -0.13 -0.55 8.25 8.55 1nvlA14 ILE 27 HA 0.45 -0.04 0.32 -0.75 4.18 4.15 1nvlA14 ILE 27 HB 0.17 0.13 0.09 -0.04 1.89 2.23 1nvlA14 ILE 27 HG12 0.09 -0.03 0.04 -0.04 1.49 1.55 1nvlA14 ILE 27 HG13 0.01 -0.04 -0.13 -0.04 1.21 1.00 1nvlA14 ILE 27 HG23 0.06 -0.01 -0.09 -0.04 0.93 0.84 1nvlA14 ILE 27 HD13 -0.23 -0.02 -0.10 -0.04 0.88 0.49 1nvlA14 TYR 28 H 0.33 0.72 -0.16 -0.55 8.29 8.64 1nvlA14 TYR 28 HA 0.13 -0.05 0.38 -0.75 4.56 4.27 1nvlA14 TYR 28 HB2 0.08 0.09 0.11 -0.04 3.06 3.30 1nvlA14 TYR 28 HB3 0.11 0.01 0.23 -0.04 2.98 3.28 1nvlA14 TYR 28 HD2 0.07 0.05 -0.07 -0.04 7.15 7.16 1nvlA14 TYR 28 HE2 0.13 0.04 -0.12 -0.04 6.85 6.86 1nvlA14 SER 29 H 0.33 0.73 0.03 -0.55 8.46 9.00 1nvlA14 SER 29 HA 0.10 -0.02 0.33 -0.75 4.49 4.15 1nvlA14 SER 29 HB2 -0.02 0.09 -0.12 -0.04 3.95 3.86 1nvlA14 SER 29 HB3 0.17 -0.11 -0.22 -0.04 3.93 3.73 1nvlA14 HIS 30 H 0.28 0.56 -0.09 -0.55 8.41 8.61 1nvlA14 HIS 30 HA -0.06 -0.05 0.39 -0.75 4.63 4.15 1nvlA14 HIS 30 HB2 0.32 0.20 0.13 -0.04 3.26 3.87 1nvlA14 HIS 30 HB3 0.31 -0.06 0.01 -0.04 3.20 3.42 1nvlA14 HIS 30 HD2 -0.01 -0.02 0.06 -0.04 6.97 6.96 1nvlA14 HIS 30 HE1 -0.81 -0.03 -0.00 -0.04 7.75 6.87 1nvlA14 TYR 31 H 0.30 0.81 -0.06 -0.55 8.29 8.79 1nvlA14 TYR 31 HA -0.21 -0.09 0.32 -0.75 4.56 3.82 1nvlA14 TYR 31 HB2 -0.07 0.06 0.12 -0.04 3.06 3.13 1nvlA14 TYR 31 HB3 -0.22 0.10 0.20 -0.04 2.98 3.01 1nvlA14 TYR 31 HD2 -0.66 -0.00 -0.06 -0.04 7.15 6.38 1nvlA14 TYR 31 HE2 -0.24 -0.03 -0.06 -0.04 6.85 6.48 1nvlA14 LYS 32 H -0.53 0.81 -0.09 -0.55 8.42 8.06 1nvlA14 LYS 32 HA -1.03 -0.06 0.41 -0.75 4.32 2.89 1nvlA14 LYS 32 HB2 -1.79 0.19 0.22 -0.04 1.87 0.46 1nvlA14 LYS 32 HB3 -3.95 -0.06 0.03 -0.04 1.79 -2.23 1nvlA14 LYS 32 HG2 -1.03 0.13 0.09 -0.04 1.46 0.61 1nvlA14 LYS 32 HG3 -1.29 -0.04 -0.04 -0.04 1.46 0.05 1nvlA14 LYS 32 HD2 -0.78 -0.04 -0.01 -0.04 1.69 0.82 1nvlA14 LYS 32 HD3 -0.85 -0.03 0.02 -0.04 1.68 0.78 1nvlA14 LYS 32 HE2 -0.29 -0.01 -0.05 -0.04 2.99 2.60 1nvlA14 LYS 32 HE3 -1.17 0.01 -0.03 -0.04 2.99 1.75 1nvlA14 GLN 33 H -0.71 0.61 -0.06 -0.55 8.47 7.76 1nvlA14 GLN 33 HA 0.13 0.30 0.56 -0.75 4.36 4.60 1nvlA14 GLN 33 HB2 -0.05 0.13 0.14 -0.04 2.15 2.32 1nvlA14 GLN 33 HB3 -0.13 -0.11 0.06 -0.04 2.02 1.80 1nvlA14 GLN 33 HG2 0.35 0.17 -0.13 -0.04 2.40 2.75 1nvlA14 GLN 33 HG3 0.02 -0.02 -0.22 -0.04 2.39 2.13 1nvlA14 GLN 33 HE21 0.03 0.55 -0.35 -0.04 6.97 7.16 1nvlA14 GLN 33 HE22 -0.02 0.30 -0.01 -0.04 7.69 7.93 1nvlA14 ALA 34 H -0.29 0.71 0.04 -0.55 8.40 8.31 1nvlA14 ALA 34 HA -0.43 -0.13 0.38 -0.75 4.34 3.41 1nvlA14 ALA 34 HB3 -0.95 -0.04 -0.04 -0.04 1.41 0.34 1nvlA14 THR 35 H -0.47 0.35 -0.73 -0.55 8.28 6.89 1nvlA14 THR 35 HA -0.26 0.03 0.83 -0.75 4.39 4.24 1nvlA14 THR 35 HB -0.28 -0.08 -0.03 -0.04 4.32 3.89 1nvlA14 THR 35 HG23 -0.43 -0.01 -0.07 -0.04 1.22 0.67 1nvlA14 VAL 36 H -0.35 0.56 0.28 -0.55 8.24 8.18 1nvlA14 VAL 36 HA -0.07 0.00 0.63 -0.75 4.13 3.94 1nvlA14 VAL 36 HB -0.08 0.15 0.13 -0.04 2.12 2.27 1nvlA14 VAL 36 HG13 0.21 -0.02 -0.05 -0.04 0.97 1.06 1nvlA14 VAL 36 HG23 -0.22 -0.04 0.05 -0.04 0.95 0.69 1nvlA14 GLY 37 H -0.02 0.36 0.26 -0.55 8.43 8.48 1nvlA14 GLY 37 HA2 0.01 0.05 0.39 -0.51 4.01 3.94 1nvlA14 GLY 37 HA3 0.02 -0.02 0.83 -0.51 4.01 4.32 1nvlA14 ASP 38 H 0.03 0.03 0.14 -0.55 8.40 8.05 1nvlA14 ASP 38 HA -0.16 0.20 0.69 -0.75 4.63 4.61 1nvlA14 ASP 38 HB2 -0.05 -0.03 -0.04 -0.04 2.71 2.54 1nvlA14 ASP 38 HB3 -0.14 -0.07 0.06 -0.04 2.70 2.51 1nvlA14 ILE 39 H -0.47 0.15 0.14 -0.55 8.25 7.53 1nvlA14 ILE 39 HA -0.65 0.14 0.79 -0.75 4.18 3.71 1nvlA14 ILE 39 HB -2.33 0.08 -0.07 -0.04 1.89 -0.46 1nvlA14 ILE 39 HG12 -0.36 0.05 -0.11 -0.04 1.49 1.03 1nvlA14 ILE 39 HG13 -0.96 0.00 -0.02 -0.04 1.21 0.19 1nvlA14 ILE 39 HG23 -0.69 0.00 0.14 -0.04 0.93 0.34 1nvlA14 ILE 39 HD13 -2.26 -0.01 -0.09 -0.04 0.88 -1.52 1nvlA14 ASN 40 H 0.03 0.22 0.05 -0.55 8.53 8.29 1nvlA14 ASN 40 HA -0.00 0.18 0.69 -0.75 4.76 4.87 1nvlA14 ASN 40 HB2 0.04 -0.01 0.14 -0.04 2.88 3.01 1nvlA14 ASN 40 HB3 0.02 0.02 -0.04 -0.04 2.79 2.75 1nvlA14 ASN 40 HD21 0.06 0.02 -0.06 -0.04 7.03 7.01 1nvlA14 ASN 40 HD22 0.11 0.02 -0.01 -0.04 7.74 7.81 1nvlA14 THR 41 H 0.07 0.04 -0.49 -0.55 8.28 7.35 1nvlA14 THR 41 HA 0.12 0.16 0.76 -0.75 4.39 4.69 1nvlA14 THR 41 HB 0.22 -0.00 0.08 -0.04 4.32 4.57 1nvlA14 THR 41 HG23 0.27 -0.01 -0.08 -0.04 1.22 1.36 1nvlA14 GLU 42 H 0.06 0.11 0.11 -0.55 8.60 8.33 1nvlA14 GLU 42 HA -0.01 0.18 0.76 -0.75 4.29 4.46 1nvlA14 GLU 42 HB2 -0.15 0.01 0.07 -0.04 2.09 1.98 1nvlA14 GLU 42 HB3 -0.04 0.01 -0.02 -0.04 1.99 1.90 1nvlA14 GLU 42 HG2 -0.08 -0.07 -0.00 -0.04 2.34 2.14 1nvlA14 GLU 42 HG3 -0.21 0.11 -0.38 -0.04 2.34 1.82 1nvlA14 ARG 43 H -0.76 0.11 0.11 -0.55 8.46 7.36 1nvlA14 ARG 43 HA -2.57 0.07 0.49 -0.75 4.34 1.57 1nvlA14 ARG 43 HB2 -1.29 -0.00 0.13 -0.04 1.90 0.69 1nvlA14 ARG 43 HB3 -0.53 0.01 0.17 -0.04 1.80 1.41 1nvlA14 ARG 43 HG2 -0.35 0.09 -0.05 -0.04 1.67 1.31 1nvlA14 ARG 43 HG3 -0.40 -0.07 0.06 -0.04 1.67 1.22 1nvlA14 ARG 43 HD2 -0.10 0.00 0.03 -0.04 3.22 3.11 1nvlA14 ARG 43 HD3 -0.14 0.03 0.00 -0.04 3.22 3.07 1nvlA14 PRO 44 HA -0.18 0.05 0.30 -0.51 4.44 4.10 1nvlA14 PRO 44 HB2 -0.07 -0.03 -0.12 -0.04 2.28 2.01 1nvlA14 PRO 44 HB3 -0.07 0.05 0.05 -0.04 2.02 2.01 1nvlA14 PRO 44 HG2 -0.05 -0.13 -0.31 -0.04 2.03 1.50 1nvlA14 PRO 44 HG3 0.03 0.23 -0.21 -0.04 2.03 2.04 1nvlA14 PRO 44 HD2 -0.70 -0.01 0.23 -0.04 3.68 3.16 1nvlA14 PRO 44 HD3 -0.73 0.29 0.21 -0.04 3.65 3.38 1nvlA14 GLY 45 H -0.08 0.00 0.11 -0.55 8.43 7.92 1nvlA14 GLY 45 HA2 -0.06 0.23 0.84 -0.51 4.01 4.51 1nvlA14 GLY 45 HA3 -0.05 0.02 0.29 -0.51 4.01 3.76 1nvlA14 MET 46 H -0.03 0.04 0.13 -0.55 8.47 8.07 1nvlA14 MET 46 HA -0.01 0.07 0.37 -0.75 4.52 4.20 1nvlA14 MET 46 HB2 -0.00 0.05 0.06 -0.04 2.15 2.22 1nvlA14 MET 46 HB3 -0.01 0.03 0.16 -0.04 2.03 2.17 1nvlA14 MET 46 HG2 -0.01 0.00 0.08 -0.04 2.63 2.65 1nvlA14 MET 46 HG3 -0.01 0.09 0.07 -0.04 2.56 2.67 1nvlA14 MET 46 HE3 -0.02 0.04 0.08 -0.04 2.10 2.15 1nvlA14 LEU 47 H -0.02 0.03 0.00 -0.55 8.37 7.84 1nvlA14 LEU 47 HA 0.05 0.22 0.78 -0.75 4.35 4.64 1nvlA14 LEU 47 HB2 -0.06 0.03 -0.01 -0.04 1.64 1.56 1nvlA14 LEU 47 HB3 -0.09 -0.19 -0.05 -0.04 1.64 1.27 1nvlA14 LEU 47 HG 0.03 0.03 -0.10 -0.04 1.64 1.56 1nvlA14 LEU 47 HD13 -0.01 0.02 -0.05 -0.04 0.93 0.85 1nvlA14 LEU 47 HD23 0.18 0.02 0.03 -0.04 0.89 1.08 1nvlA14 ASP 48 H 0.13 0.13 0.13 -0.55 8.40 8.25 1nvlA14 ASP 48 HA 0.02 0.24 0.93 -0.75 4.63 5.06 1nvlA14 ASP 48 HB2 0.07 0.18 -0.00 -0.04 2.71 2.91 1nvlA14 ASP 48 HB3 0.14 -0.10 0.20 -0.04 2.70 2.90 1nvlA14 PHE 49 H 0.35 0.23 0.18 -0.55 8.34 8.55 1nvlA14 PHE 49 HA 0.03 0.08 0.40 -0.75 4.62 4.38 1nvlA14 PHE 49 HB2 0.02 0.06 0.09 -0.04 3.15 3.28 1nvlA14 PHE 49 HB3 0.02 0.05 0.17 -0.04 3.06 3.25 1nvlA14 PHE 49 HD2 0.01 -0.06 -0.00 -0.04 7.28 7.18 1nvlA14 PHE 49 HE2 0.00 0.04 -0.02 -0.04 7.38 7.37 1nvlA14 PHE 49 HZ 0.00 0.08 -0.02 -0.04 7.32 7.34 1nvlA14 LYS 50 H -0.96 -0.07 -0.48 -0.55 8.42 6.36 1nvlA14 LYS 50 HA -0.59 0.23 0.69 -0.75 4.32 3.90 1nvlA14 LYS 50 HB2 -2.46 -0.03 -0.04 -0.04 1.87 -0.70 1nvlA14 LYS 50 HB3 -0.72 -0.05 -0.07 -0.04 1.79 0.92 1nvlA14 LYS 50 HG2 -0.33 0.05 0.11 -0.04 1.46 1.25 1nvlA14 LYS 50 HG3 -0.29 0.02 -0.01 -0.04 1.46 1.15 1nvlA14 LYS 50 HD2 -0.13 0.00 -0.05 -0.04 1.69 1.47 1nvlA14 LYS 50 HD3 -0.20 -0.03 -0.20 -0.04 1.68 1.21 1nvlA14 LYS 50 HE2 -0.09 0.03 -0.01 -0.04 2.99 2.89 1nvlA14 LYS 50 HE3 -0.07 0.01 -0.02 -0.04 2.99 2.88 1nvlA14 GLY 51 H -0.19 0.08 -0.46 -0.55 8.43 7.30 1nvlA14 GLY 51 HA2 -0.08 0.24 0.76 -0.51 4.01 4.42 1nvlA14 GLY 51 HA3 -0.07 0.03 0.19 -0.51 4.01 3.66 1nvlA14 LYS 52 H -0.02 0.22 0.13 -0.55 8.42 8.19 1nvlA14 LYS 52 HA 0.16 0.09 0.60 -0.75 4.32 4.41 1nvlA14 LYS 52 HB2 0.04 -0.03 0.08 -0.04 1.87 1.92 1nvlA14 LYS 52 HB3 0.08 -0.02 -0.01 -0.04 1.79 1.79 1nvlA14 LYS 52 HG2 -0.05 0.07 -0.03 -0.04 1.46 1.41 1nvlA14 LYS 52 HG3 -0.12 -0.04 -0.05 -0.04 1.46 1.21 1nvlA14 LYS 52 HD2 -0.06 -0.21 -0.55 -0.04 1.69 0.82 1nvlA14 LYS 52 HD3 -0.02 -0.08 0.17 -0.04 1.68 1.71 1nvlA14 LYS 52 HE2 -0.01 -0.13 -0.04 -0.04 2.99 2.77 1nvlA14 LYS 52 HE3 -0.05 0.22 -0.02 -0.04 2.99 3.10 1nvlA14 ALA 53 H 0.03 0.52 -0.08 -0.55 8.40 8.32 1nvlA14 ALA 53 HA 0.11 0.03 0.30 -0.75 4.34 4.03 1nvlA14 ALA 53 HB3 0.06 0.04 0.09 -0.04 1.41 1.56 1nvlA14 LYS 54 H -0.01 0.17 -0.38 -0.55 8.42 7.64 1nvlA14 LYS 54 HA 0.09 0.03 0.30 -0.75 4.32 3.98 1nvlA14 LYS 54 HB2 -0.89 0.03 -0.05 -0.04 1.87 0.92 1nvlA14 LYS 54 HB3 -0.25 -0.02 -0.04 -0.04 1.79 1.44 1nvlA14 LYS 54 HG2 -0.09 -0.26 -0.58 -0.04 1.46 0.49 1nvlA14 LYS 54 HG3 -0.06 0.14 -0.27 -0.04 1.46 1.23 1nvlA14 LYS 54 HD2 -0.32 -0.06 -0.11 -0.04 1.69 1.16 1nvlA14 LYS 54 HD3 -0.18 0.11 -0.08 -0.04 1.68 1.49 1nvlA14 LYS 54 HE2 -1.55 -0.05 -0.09 -0.04 2.99 1.26 1nvlA14 LYS 54 HE3 -0.33 -0.01 -0.02 -0.04 2.99 2.59 1nvlA14 TRP 55 H 0.31 0.18 -0.61 -0.55 7.97 7.30 1nvlA14 TRP 55 HA 0.34 0.09 0.51 -0.75 4.62 4.81 1nvlA14 TRP 55 HB2 0.08 0.14 0.19 -0.04 3.23 3.60 1nvlA14 TRP 55 HB3 0.05 -0.10 0.28 -0.04 3.23 3.42 1nvlA14 TRP 55 HD1 0.18 0.00 -0.02 -0.04 7.22 7.34 1nvlA14 TRP 55 HE1 0.02 -0.05 -0.28 -0.04 10.20 9.84 1nvlA14 TRP 55 HE3 -0.01 -0.03 -0.10 -0.04 7.59 7.41 1nvlA14 TRP 55 HZ2 -0.12 0.39 -0.27 -0.04 7.44 7.40 1nvlA14 TRP 55 HZ3 -0.06 0.00 -0.03 -0.04 7.13 7.01 1nvlA14 TRP 55 HH2 -0.10 0.04 -0.02 -0.04 7.19 7.07 1nvlA14 ASP 56 H 0.50 0.50 0.16 -0.55 8.40 9.01 1nvlA14 ASP 56 HA 0.22 -0.02 0.39 -0.75 4.63 4.46 1nvlA14 ASP 56 HB2 0.21 0.23 0.20 -0.04 2.71 3.30 1nvlA14 ASP 56 HB3 0.14 -0.02 0.04 -0.04 2.70 2.82 1nvlA14 ALA 57 H 0.14 0.78 -0.12 -0.55 8.40 8.66 1nvlA14 ALA 57 HA 0.07 -0.04 0.28 -0.75 4.34 3.90 1nvlA14 ALA 57 HB3 0.15 0.00 0.00 -0.04 1.41 1.53 1nvlA14 TRP 58 H 0.17 0.50 -0.47 -0.55 7.97 7.62 1nvlA14 TRP 58 HA -0.17 0.04 0.67 -0.75 4.62 4.41 1nvlA14 TRP 58 HB2 -0.08 -0.01 0.11 -0.04 3.23 3.21 1nvlA14 TRP 58 HB3 -0.24 0.09 0.20 -0.04 3.23 3.24 1nvlA14 TRP 58 HD1 -0.23 -0.06 0.12 -0.04 7.22 7.01 1nvlA14 TRP 58 HE1 -0.21 0.41 -0.07 -0.04 10.20 10.29 1nvlA14 TRP 58 HE3 -0.22 0.03 -0.02 -0.04 7.59 7.33 1nvlA14 TRP 58 HZ2 -0.16 0.30 -0.49 -0.04 7.44 7.05 1nvlA14 TRP 58 HZ3 -0.05 -0.05 -0.03 -0.04 7.13 6.96 1nvlA14 TRP 58 HH2 -0.09 -0.04 0.02 -0.04 7.19 7.03 1nvlA14 ASN 59 H -0.45 0.73 0.09 -0.55 8.53 8.35 1nvlA14 ASN 59 HA -1.02 -0.02 0.41 -0.75 4.76 3.38 1nvlA14 ASN 59 HB2 -1.73 -0.04 0.01 -0.04 2.88 1.07 1nvlA14 ASN 59 HB3 -0.37 0.05 0.14 -0.04 2.79 2.56 1nvlA14 ASN 59 HD21 -0.10 0.02 -0.18 -0.04 7.03 6.72 1nvlA14 ASN 59 HD22 -0.09 -0.02 -0.08 -0.04 7.74 7.52 1nvlA14 GLU 60 H -0.18 0.74 -0.21 -0.55 8.60 8.40 1nvlA14 GLU 60 HA -0.10 -0.02 0.32 -0.75 4.29 3.74 1nvlA14 GLU 60 HB2 -0.03 -0.03 0.00 -0.04 2.09 1.99 1nvlA14 GLU 60 HB3 -0.04 0.21 -0.03 -0.04 1.99 2.09 1nvlA14 GLU 60 HG2 -0.03 0.01 -0.09 -0.04 2.34 2.18 1nvlA14 GLU 60 HG3 -0.02 -0.05 0.04 -0.04 2.34 2.27 1nvlA14 LEU 61 H -0.15 0.48 -0.66 -0.55 8.37 7.50 1nvlA14 LEU 61 HA -0.09 0.09 0.75 -0.75 4.35 4.35 1nvlA14 LEU 61 HB2 0.07 0.13 -0.01 -0.04 1.64 1.80 1nvlA14 LEU 61 HB3 -0.12 -0.12 0.05 -0.04 1.64 1.41 1nvlA14 LEU 61 HG -0.07 0.29 0.02 -0.04 1.64 1.84 1nvlA14 LEU 61 HD13 -0.51 -0.03 -0.14 -0.04 0.93 0.21 1nvlA14 LEU 61 HD23 -0.11 -0.00 -0.19 -0.04 0.89 0.54 1nvlA14 LYS 62 H -0.29 0.36 -0.13 -0.55 8.42 7.81 1nvlA14 LYS 62 HA -0.31 0.09 0.42 -0.75 4.32 3.76 1nvlA14 LYS 62 HB2 -0.54 0.00 0.33 -0.04 1.87 1.62 1nvlA14 LYS 62 HB3 -0.25 0.06 0.15 -0.04 1.79 1.71 1nvlA14 LYS 62 HG2 -0.19 0.00 -0.22 -0.04 1.46 1.01 1nvlA14 LYS 62 HG3 -0.38 -0.37 0.19 -0.04 1.46 0.85 1nvlA14 LYS 62 HD2 -0.16 -0.02 0.02 -0.04 1.69 1.49 1nvlA14 LYS 62 HD3 -0.22 0.04 0.06 -0.04 1.68 1.52 1nvlA14 LYS 62 HE2 -0.13 0.02 -0.04 -0.04 2.99 2.79 1nvlA14 LYS 62 HE3 -0.10 -0.03 -0.08 -0.04 2.99 2.74 1nvlA14 GLY 63 H -0.10 0.12 -0.38 -0.55 8.43 7.52 1nvlA14 GLY 63 HA2 -0.06 0.14 0.70 -0.51 4.01 4.29 1nvlA14 GLY 63 HA3 -0.06 -0.07 0.35 -0.51 4.01 3.72 1nvlA14 THR 64 H -0.04 0.39 -0.30 -0.55 8.28 7.78 1nvlA14 THR 64 HA -0.04 0.08 0.76 -0.75 4.39 4.44 1nvlA14 THR 64 HB -0.06 0.01 -0.17 -0.04 4.32 4.06 1nvlA14 THR 64 HG23 -0.04 -0.03 0.05 -0.04 1.22 1.16 1nvlA14 SER 65 H -0.04 0.12 0.13 -0.55 8.46 8.13 1nvlA14 SER 65 HA -0.05 0.17 0.62 -0.75 4.49 4.47 1nvlA14 SER 65 HB2 -0.04 -0.04 0.07 -0.04 3.95 3.89 1nvlA14 SER 65 HB3 -0.03 0.11 0.11 -0.04 3.93 4.09 1nvlA14 LYS 66 H -0.09 0.26 0.14 -0.55 8.42 8.19 1nvlA14 LYS 66 HA -0.19 0.12 0.11 -0.75 4.32 3.60 1nvlA14 LYS 66 HB2 -0.14 -0.15 0.15 -0.04 1.87 1.69 1nvlA14 LYS 66 HB3 -0.27 0.36 0.09 -0.04 1.79 1.93 1nvlA14 LYS 66 HG2 -0.15 0.31 -0.11 -0.04 1.46 1.46 1nvlA14 LYS 66 HG3 -0.10 -0.09 0.07 -0.04 1.46 1.30 1nvlA14 LYS 66 HD2 -0.11 -0.13 -0.01 -0.04 1.69 1.40 1nvlA14 LYS 66 HD3 -0.18 0.17 -0.24 -0.04 1.68 1.39 1nvlA14 LYS 66 HE2 -0.08 0.11 -0.15 -0.04 2.99 2.83 1nvlA14 LYS 66 HE3 -0.08 0.01 -0.84 -0.04 2.99 2.03 1nvlA14 GLU 67 H -0.10 0.12 -0.20 -0.55 8.60 7.87 1nvlA14 GLU 67 HA -0.10 0.06 0.39 -0.75 4.29 3.89 1nvlA14 GLU 67 HB2 -0.05 -0.06 0.03 -0.04 2.09 1.97 1nvlA14 GLU 67 HB3 -0.03 0.04 -0.00 -0.04 1.99 1.96 1nvlA14 GLU 67 HG2 -0.06 0.02 0.06 -0.04 2.34 2.32 1nvlA14 GLU 67 HG3 -0.07 0.00 0.08 -0.04 2.34 2.31 1nvlA14 ASP 68 H -0.04 0.25 -0.17 -0.55 8.40 7.90 1nvlA14 ASP 68 HA 0.03 0.06 0.60 -0.75 4.63 4.56 1nvlA14 ASP 68 HB2 -0.01 0.07 0.17 -0.04 2.71 2.90 1nvlA14 ASP 68 HB3 0.02 0.03 0.05 -0.04 2.70 2.77 1nvlA14 ALA 69 H -0.04 0.41 -0.18 -0.55 8.40 8.04 1nvlA14 ALA 69 HA 0.11 0.00 0.44 -0.75 4.34 4.14 1nvlA14 ALA 69 HB3 -0.11 0.07 0.09 -0.04 1.41 1.42 1nvlA14 MET 70 H -0.11 0.62 -0.16 -0.55 8.47 8.27 1nvlA14 MET 70 HA 0.29 -0.01 0.41 -0.75 4.52 4.46 1nvlA14 MET 70 HB2 -0.02 0.26 0.22 -0.04 2.15 2.57 1nvlA14 MET 70 HB3 0.15 -0.10 0.03 -0.04 2.03 2.07 1nvlA14 MET 70 HG2 -1.31 -0.05 0.01 -0.04 2.63 1.24 1nvlA14 MET 70 HG3 -0.51 0.30 -0.12 -0.04 2.56 2.19 1nvlA14 MET 70 HE3 -0.46 0.03 0.00 -0.04 2.10 1.63 1nvlA14 LYS 71 H 0.09 0.41 -0.17 -0.55 8.42 8.20 1nvlA14 LYS 71 HA 0.13 -0.03 0.35 -0.75 4.32 4.01 1nvlA14 LYS 71 HB2 0.09 0.17 0.24 -0.04 1.87 2.33 1nvlA14 LYS 71 HB3 0.09 -0.02 0.03 -0.04 1.79 1.85 1nvlA14 LYS 71 HG2 0.05 -0.01 0.06 -0.04 1.46 1.52 1nvlA14 LYS 71 HG3 0.07 -0.04 0.07 -0.04 1.46 1.51 1nvlA14 LYS 71 HD2 0.07 -0.07 0.15 -0.04 1.69 1.79 1nvlA14 LYS 71 HD3 0.04 0.00 0.16 -0.04 1.68 1.85 1nvlA14 LYS 71 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.94 1nvlA14 LYS 71 HE3 0.04 -0.04 0.01 -0.04 2.99 2.96 1nvlA14 ALA 72 H 0.19 0.45 -0.08 -0.55 8.40 8.41 1nvlA14 ALA 72 HA 0.18 -0.03 0.32 -0.75 4.34 4.06 1nvlA14 ALA 72 HB3 0.37 0.03 0.12 -0.04 1.41 1.89 1nvlA14 TYR 73 H 0.46 0.78 -0.12 -0.55 8.29 8.86 1nvlA14 TYR 73 HA 0.35 -0.03 0.36 -0.75 4.56 4.49 1nvlA14 TYR 73 HB2 0.44 0.03 -0.01 -0.04 3.06 3.48 1nvlA14 TYR 73 HB3 0.47 0.10 0.21 -0.04 2.98 3.72 1nvlA14 TYR 73 HD2 0.19 0.00 0.01 -0.04 7.15 7.32 1nvlA14 TYR 73 HE2 -0.16 0.03 -0.03 -0.04 6.85 6.65 1nvlA14 ILE 74 H 0.37 0.86 0.01 -0.55 8.25 8.94 1nvlA14 ILE 74 HA -0.01 -0.02 0.46 -0.75 4.18 3.85 1nvlA14 ILE 74 HB 0.15 0.14 0.16 -0.04 1.89 2.30 1nvlA14 ILE 74 HG12 0.25 0.07 -0.08 -0.04 1.49 1.69 1nvlA14 ILE 74 HG13 0.53 0.07 0.11 -0.04 1.21 1.88 1nvlA14 ILE 74 HG23 0.07 -0.02 -0.04 -0.04 0.93 0.89 1nvlA14 ILE 74 HD13 0.24 -0.05 -0.29 -0.04 0.88 0.74 1nvlA14 ASP 75 H 0.08 0.83 -0.08 -0.55 8.40 8.68 1nvlA14 ASP 75 HA -0.03 -0.02 0.41 -0.75 4.63 4.24 1nvlA14 ASP 75 HB2 0.05 0.21 0.10 -0.04 2.71 3.03 1nvlA14 ASP 75 HB3 -0.02 -0.06 0.04 -0.04 2.70 2.62 1nvlA14 LYS 76 H -0.10 0.36 -0.69 -0.55 8.42 7.44 1nvlA14 LYS 76 HA -0.32 0.02 0.66 -0.75 4.32 3.92 1nvlA14 LYS 76 HB2 -0.56 0.14 0.05 -0.04 1.87 1.46 1nvlA14 LYS 76 HB3 -0.25 0.12 0.18 -0.04 1.79 1.80 1nvlA14 LYS 76 HG2 -0.51 -0.05 -0.04 -0.04 1.46 0.82 1nvlA14 LYS 76 HG3 -0.36 -0.07 -0.01 -0.04 1.46 0.97 1nvlA14 LYS 76 HD2 -0.77 0.03 0.01 -0.04 1.69 0.93 1nvlA14 LYS 76 HD3 -2.99 0.01 -0.04 -0.04 1.68 -1.38 1nvlA14 LYS 76 HE2 -0.55 -0.00 -0.01 -0.04 2.99 2.39 1nvlA14 LYS 76 HE3 -0.47 -0.03 0.01 -0.04 2.99 2.47 1nvlA14 VAL 77 H -0.26 0.81 0.19 -0.55 8.24 8.43 1nvlA14 VAL 77 HA -0.17 -0.02 0.42 -0.75 4.13 3.61 1nvlA14 VAL 77 HB -0.16 0.13 0.27 -0.04 2.12 2.31 1nvlA14 VAL 77 HG13 -0.09 -0.01 -0.05 -0.04 0.97 0.77 1nvlA14 VAL 77 HG23 -0.56 0.03 -0.03 -0.04 0.95 0.35 1nvlA14 GLU 78 H -0.09 0.70 -0.21 -0.55 8.60 8.45 1nvlA14 GLU 78 HA -0.05 -0.02 0.37 -0.75 4.29 3.83 1nvlA14 GLU 78 HB2 -0.06 0.08 0.14 -0.04 2.09 2.21 1nvlA14 GLU 78 HB3 -0.05 0.03 0.03 -0.04 1.99 1.96 1nvlA14 GLU 78 HG2 -0.02 -0.02 -0.01 -0.04 2.34 2.25 1nvlA14 GLU 78 HG3 -0.03 -0.03 0.01 -0.04 2.34 2.26 1nvlA14 GLU 79 H -0.11 0.36 -0.25 -0.55 8.60 8.05 1nvlA14 GLU 79 HA -0.09 -0.02 0.36 -0.75 4.29 3.79 1nvlA14 GLU 79 HB2 -0.16 0.21 0.26 -0.04 2.09 2.35 1nvlA14 GLU 79 HB3 -0.12 -0.08 -0.00 -0.04 1.99 1.75 1nvlA14 GLU 79 HG2 -0.10 -0.05 0.07 -0.04 2.34 2.23 1nvlA14 GLU 79 HG3 -0.12 0.11 0.14 -0.04 2.34 2.43 1nvlA14 LEU 80 H -0.08 0.56 -0.35 -0.55 8.37 7.95 1nvlA14 LEU 80 HA 0.00 -0.02 0.51 -0.75 4.35 4.08 1nvlA14 LEU 80 HB2 -0.03 0.14 0.24 -0.04 1.64 1.96 1nvlA14 LEU 80 HB3 0.13 -0.02 0.04 -0.04 1.64 1.76 1nvlA14 LEU 80 HG -0.05 0.05 -0.02 -0.04 1.64 1.58 1nvlA14 LEU 80 HD13 -0.05 -0.01 -0.10 -0.04 0.93 0.73 1nvlA14 LEU 80 HD23 0.17 -0.02 -0.00 -0.04 0.89 0.99 1nvlA14 LYS 81 H -0.02 0.90 0.15 -0.55 8.42 8.90 1nvlA14 LYS 81 HA 0.04 -0.08 0.54 -0.75 4.32 4.07 1nvlA14 LYS 81 HB2 -0.01 -0.03 0.08 -0.04 1.87 1.86 1nvlA14 LYS 81 HB3 -0.03 0.16 0.21 -0.04 1.79 2.09 1nvlA14 LYS 81 HG2 -0.02 0.05 -0.14 -0.04 1.46 1.30 1nvlA14 LYS 81 HG3 -0.00 -0.03 0.01 -0.04 1.46 1.40 1nvlA14 LYS 81 HD2 -0.01 -0.06 -0.02 -0.04 1.69 1.56 1nvlA14 LYS 81 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.58 1nvlA14 LYS 81 HE2 -0.01 -0.05 -0.03 -0.04 2.99 2.86 1nvlA14 LYS 81 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.90 1nvlA14 LYS 82 H -0.05 0.72 -0.14 -0.55 8.42 8.40 1nvlA14 LYS 82 HA -0.05 0.02 0.38 -0.75 4.32 3.92 1nvlA14 LYS 82 HB2 -0.07 0.16 0.11 -0.04 1.87 2.02 1nvlA14 LYS 82 HB3 -0.06 -0.07 0.03 -0.04 1.79 1.65 1nvlA14 LYS 82 HG2 -0.04 -0.05 0.00 -0.04 1.46 1.34 1nvlA14 LYS 82 HG3 -0.04 0.15 0.04 -0.04 1.46 1.56 1nvlA14 LYS 82 HD2 -0.06 -0.02 -0.15 -0.04 1.69 1.43 1nvlA14 LYS 82 HD3 -0.04 -0.03 -0.03 -0.04 1.68 1.53 1nvlA14 LYS 82 HE2 -0.04 -0.03 -0.10 -0.04 2.99 2.77 1nvlA14 LYS 82 HE3 -0.04 -0.03 -0.06 -0.04 2.99 2.82 1nvlA14 LYS 83 H -0.13 0.19 -0.49 -0.55 8.42 7.44 1nvlA14 LYS 83 HA -0.26 0.04 0.64 -0.75 4.32 3.99 1nvlA14 LYS 83 HB2 -0.44 0.01 0.27 -0.04 1.87 1.67 1nvlA14 LYS 83 HB3 -0.81 -0.11 0.03 -0.04 1.79 0.86 1nvlA14 LYS 83 HG2 -0.21 -0.09 0.04 -0.04 1.46 1.15 1nvlA14 LYS 83 HG3 -0.17 0.11 0.04 -0.04 1.46 1.40 1nvlA14 LYS 83 HD2 -0.10 0.01 -0.46 -0.04 1.69 1.09 1nvlA14 LYS 83 HD3 -0.11 -0.13 -0.04 -0.04 1.68 1.35 1nvlA14 LYS 83 HE2 -0.09 -0.06 -0.02 -0.04 2.99 2.79 1nvlA14 LYS 83 HE3 -0.10 0.05 -0.01 -0.04 2.99 2.89 1nvlA14 TYR 84 H -0.14 0.75 0.14 -0.55 8.29 8.49 1nvlA14 TYR 84 HA -0.02 0.11 0.79 -0.75 4.56 4.69 1nvlA14 TYR 84 HB2 -0.02 0.04 0.09 -0.04 3.06 3.13 1nvlA14 TYR 84 HB3 -0.02 -0.13 0.08 -0.04 2.98 2.88 1nvlA14 TYR 84 HD2 -0.02 0.04 0.01 -0.04 7.15 7.13 1nvlA14 TYR 84 HE2 -0.02 -0.05 -0.05 -0.04 6.85 6.69 1nvlA14 GLY 85 H 0.01 0.62 0.11 -0.55 8.43 8.63 1nvlA14 GLY 85 HA2 0.00 0.03 0.27 -0.51 4.01 3.79 1nvlA14 GLY 85 HA3 0.03 0.13 0.85 -0.51 4.01 4.51 1nvlA14 ILE 86 H 0.03 0.12 0.09 -0.55 8.25 7.94 1nvlA14 ILE 86 HA 0.01 0.24 0.65 -0.75 4.18 4.32 1nvlA14 ILE 86 HB 0.03 0.01 -0.07 -0.04 1.89 1.82 1nvlA14 ILE 86 HG12 -0.00 -0.05 0.02 -0.04 1.49 1.42 1nvlA14 ILE 86 HG13 0.00 0.03 0.02 -0.04 1.21 1.21 1nvlA14 ILE 86 HG23 0.02 0.00 0.07 -0.04 0.93 0.98 1nvlA14 ILE 86 HD13 0.02 0.02 -0.08 -0.04 0.88 0.80