============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. PHE 12 1.000 27.198 58.879 82.424 -99.200 -91.000 TYR 18 0.840 15.114 58.262 76.148 -99.200 -91.000 TRP 20 1.040 22.287 59.419 68.086 -99.200 -91.000 TRP6 20 1.020 23.145 57.270 68.566 -99.200 -91.000 PHE 33 1.000 22.896 49.693 85.489 -99.200 -91.000 HIS 40 0.900 28.793 47.303 96.485 -99.200 -91.000 HIS 50 0.900 40.847 54.708 79.216 -99.200 -91.000 TYR 51 0.840 45.882 48.399 76.456 -99.200 -91.000 TRP 70 1.040 19.293 39.140 72.730 -99.200 -91.000 TRP6 70 1.020 21.251 39.123 74.049 -99.200 -91.000 HIS 79 0.900 33.230 52.733 83.069 -99.200 -91.000 TRP 85 1.040 34.655 62.487 94.708 -99.200 -91.000 TRP6 85 1.020 35.809 62.675 96.758 -99.200 -91.000 PHE 92 1.000 22.829 55.993 79.111 -99.200 -91.000 HIS 99 0.900 8.755 41.843 73.024 -99.200 -91.000 PHE 104 1.000 13.442 45.610 80.535 -99.200 -91.000 PHE 109 1.000 26.320 39.471 75.982 -99.200 -91.000 TYR 113 0.840 31.619 39.954 76.559 -99.200 -91.000 PHE 120 1.000 36.326 50.971 81.590 -99.200 -91.000 TRP 121 1.040 43.853 49.676 86.094 -99.200 -91.000 TRP6 121 1.020 43.966 49.558 83.745 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nvjC1 ALA 2 HA -0.01 -0.19 0.16 -0.75 4.34 3.55 1nvjC1 ALA 2 HB3 -0.00 0.02 -0.09 -0.04 1.41 1.30 1nvjC1 GLU 3 H 0.03 0.00 0.05 -0.55 8.60 8.14 1nvjC1 GLU 3 HA 0.13 0.12 0.49 -0.75 4.29 4.29 1nvjC1 GLU 3 HB2 0.51 -0.03 0.01 -0.04 2.09 2.54 1nvjC1 GLU 3 HB3 0.33 0.01 0.04 -0.04 1.99 2.33 1nvjC1 GLU 3 HG2 0.21 -0.01 -0.00 -0.04 2.34 2.50 1nvjC1 GLU 3 HG3 0.11 0.05 -0.07 -0.04 2.34 2.40 1nvjC1 THR 4 H 0.15 0.19 0.21 -0.55 8.28 8.29 1nvjC1 THR 4 HA 0.21 0.30 1.00 -0.75 4.39 5.14 1nvjC1 THR 4 HB 0.07 -0.07 0.11 -0.04 4.32 4.40 1nvjC1 THR 4 HG23 0.07 -0.02 -0.14 -0.04 1.22 1.09 1nvjC1 LYS 5 H 0.15 0.73 0.40 -0.55 8.42 9.15 1nvjC1 LYS 5 HA -0.11 0.13 0.97 -0.75 4.32 4.56 1nvjC1 LYS 5 HB2 -0.66 0.01 -0.01 -0.04 1.87 1.17 1nvjC1 LYS 5 HB3 -0.10 -0.02 0.22 -0.04 1.79 1.84 1nvjC1 LYS 5 HG2 -0.13 -0.02 -0.32 -0.04 1.46 0.96 1nvjC1 LYS 5 HG3 -0.27 0.02 -0.04 -0.04 1.46 1.13 1nvjC1 LYS 5 HD2 -0.68 0.01 -0.06 -0.04 1.69 0.92 1nvjC1 LYS 5 HD3 -0.17 -0.04 -0.08 -0.04 1.68 1.35 1nvjC1 LYS 5 HE2 -0.14 -0.01 -0.12 -0.04 2.99 2.68 1nvjC1 LYS 5 HE3 -0.26 0.02 -0.07 -0.04 2.99 2.64 1nvjC1 ILE 6 H -0.04 0.23 0.15 -0.55 8.25 8.05 1nvjC1 ILE 6 HA 0.01 0.34 1.09 -0.75 4.18 4.87 1nvjC1 ILE 6 HB 0.00 -0.03 0.14 -0.04 1.89 1.96 1nvjC1 ILE 6 HG12 0.02 -0.06 -0.39 -0.04 1.49 1.02 1nvjC1 ILE 6 HG13 0.02 0.00 -0.10 -0.04 1.21 1.09 1nvjC1 ILE 6 HG23 0.02 0.00 -0.13 -0.04 0.93 0.78 1nvjC1 ILE 6 HD13 0.03 0.02 -0.14 -0.04 0.88 0.76 1nvjC1 VAL 7 H 0.02 0.69 0.37 -0.55 8.24 8.78 1nvjC1 VAL 7 HA 0.00 0.12 0.98 -0.75 4.13 4.48 1nvjC1 VAL 7 HB -0.01 -0.04 0.06 -0.04 2.12 2.10 1nvjC1 VAL 7 HG13 0.01 0.00 -0.17 -0.04 0.97 0.77 1nvjC1 VAL 7 HG23 -0.05 -0.01 -0.29 -0.04 0.95 0.56 1nvjC1 VAL 8 H 0.02 0.19 0.19 -0.55 8.24 8.09 1nvjC1 VAL 8 HA 0.07 0.49 0.95 -0.75 4.13 4.89 1nvjC1 VAL 8 HB -0.03 -0.11 0.09 -0.04 2.12 2.03 1nvjC1 VAL 8 HG13 -0.24 0.02 -0.17 -0.04 0.97 0.54 1nvjC1 VAL 8 HG23 0.13 -0.02 -0.20 -0.04 0.95 0.83 1nvjC1 GLY 9 H 0.02 0.58 0.30 -0.55 8.43 8.78 1nvjC1 GLY 9 HA2 -0.02 0.04 0.44 -0.51 4.01 3.95 1nvjC1 GLY 9 HA3 0.01 0.03 0.37 -0.51 4.01 3.91 1nvjC1 PRO 10 HA -0.00 0.28 0.67 -0.51 4.44 4.88 1nvjC1 PRO 10 HB2 0.01 0.03 0.03 -0.04 2.28 2.31 1nvjC1 PRO 10 HB3 0.01 -0.01 0.05 -0.04 2.02 2.03 1nvjC1 PRO 10 HG2 0.01 0.03 0.05 -0.04 2.03 2.08 1nvjC1 PRO 10 HG3 0.02 0.02 0.07 -0.04 2.03 2.09 1nvjC1 PRO 10 HD2 0.01 0.10 0.25 -0.04 3.68 4.00 1nvjC1 PRO 10 HD3 0.01 0.10 0.15 -0.04 3.65 3.87 1nvjC1 GLN 11 H 0.01 -0.03 -0.26 -0.55 8.47 7.65 1nvjC1 GLN 11 HA -0.01 0.06 0.30 -0.75 4.36 3.96 1nvjC1 GLN 11 HB2 0.02 -0.03 -0.05 -0.04 2.15 2.05 1nvjC1 GLN 11 HB3 0.00 0.09 0.02 -0.04 2.02 2.10 1nvjC1 GLN 11 HG2 0.00 0.01 0.01 -0.04 2.40 2.38 1nvjC1 GLN 11 HG3 0.00 -0.01 0.01 -0.04 2.39 2.35 1nvjC1 GLN 11 HE21 0.01 0.00 0.04 -0.04 6.97 6.98 1nvjC1 GLN 11 HE22 0.01 0.01 0.02 -0.04 7.69 7.68 1nvjC1 PRO 12 HA -0.22 0.11 0.61 -0.51 4.44 4.43 1nvjC1 PRO 12 HB2 -0.10 -0.03 -0.02 -0.04 2.28 2.09 1nvjC1 PRO 12 HB3 -0.16 0.02 0.14 -0.04 2.02 1.99 1nvjC1 PRO 12 HG2 -0.05 -0.02 0.09 -0.04 2.03 2.01 1nvjC1 PRO 12 HG3 -0.06 0.07 0.12 -0.04 2.03 2.12 1nvjC1 PRO 12 HD2 -0.03 0.02 0.21 -0.04 3.68 3.84 1nvjC1 PRO 12 HD3 -0.03 0.20 0.22 -0.04 3.65 4.00 1nvjC1 PHE 13 H -0.70 0.16 0.12 -0.55 8.34 7.37 1nvjC1 PHE 13 HA -0.06 0.20 0.78 -0.75 4.62 4.79 1nvjC1 PHE 13 HB2 -0.12 -0.09 -0.04 -0.04 3.15 2.86 1nvjC1 PHE 13 HB3 -0.06 0.09 -0.10 -0.04 3.06 2.96 1nvjC1 PHE 13 HD2 -0.11 -0.02 -0.37 -0.04 7.28 6.74 1nvjC1 PHE 13 HE2 -0.07 0.03 -0.39 -0.04 7.38 6.92 1nvjC1 PHE 13 HZ -0.01 -0.05 -0.52 -0.04 7.32 6.70 1nvjC1 SER 14 H 0.10 0.24 0.03 -0.55 8.46 8.28 1nvjC1 SER 14 HA -0.00 0.18 0.79 -0.75 4.49 4.70 1nvjC1 SER 14 HB2 -0.02 0.16 -0.11 -0.04 3.95 3.94 1nvjC1 SER 14 HB3 -0.00 0.03 0.07 -0.04 3.93 3.99 1nvjC1 VAL 15 H -0.01 0.26 0.09 -0.55 8.24 8.03 1nvjC1 VAL 15 HA -0.41 0.09 0.32 -0.75 4.13 3.38 1nvjC1 VAL 15 HB -0.03 0.01 0.08 -0.04 2.12 2.14 1nvjC1 VAL 15 HG13 0.04 0.02 -0.10 -0.04 0.97 0.89 1nvjC1 VAL 15 HG23 -0.10 0.03 -0.04 -0.04 0.95 0.79 1nvjC1 GLY 16 H -0.02 0.08 -0.18 -0.55 8.43 7.76 1nvjC1 GLY 16 HA2 0.02 0.12 0.42 -0.51 4.01 4.06 1nvjC1 GLY 16 HA3 -0.00 0.06 0.23 -0.51 4.01 3.80 1nvjC1 GLU 17 H -0.01 0.11 -0.38 -0.55 8.60 7.78 1nvjC1 GLU 17 HA 0.03 0.15 0.70 -0.75 4.29 4.42 1nvjC1 GLU 17 HB2 -0.01 0.07 0.06 -0.04 2.09 2.17 1nvjC1 GLU 17 HB3 0.00 0.02 -0.01 -0.04 1.99 1.96 1nvjC1 GLU 17 HG2 0.00 0.04 -0.03 -0.04 2.34 2.31 1nvjC1 GLU 17 HG3 -0.00 -0.11 -0.03 -0.04 2.34 2.16 1nvjC1 GLU 18 H -0.05 0.24 -0.16 -0.55 8.60 8.08 1nvjC1 GLU 18 HA 0.03 0.10 0.49 -0.75 4.29 4.16 1nvjC1 GLU 18 HB2 -0.39 0.01 0.07 -0.04 2.09 1.74 1nvjC1 GLU 18 HB3 -0.05 -0.01 -0.05 -0.04 1.99 1.83 1nvjC1 GLU 18 HG2 -0.13 0.10 -0.03 -0.04 2.34 2.24 1nvjC1 GLU 18 HG3 -0.36 -0.03 -0.12 -0.04 2.34 1.78 1nvjC1 TYR 19 H 0.14 0.52 -0.05 -0.55 8.29 8.35 1nvjC1 TYR 19 HA 0.14 -0.01 0.22 -0.75 4.56 4.15 1nvjC1 TYR 19 HB2 0.06 -0.01 0.04 -0.04 3.06 3.11 1nvjC1 TYR 19 HB3 0.03 0.06 0.05 -0.04 2.98 3.08 1nvjC1 TYR 19 HD2 0.07 0.01 -0.25 -0.04 7.15 6.94 1nvjC1 TYR 19 HE2 0.01 0.02 -0.12 -0.04 6.85 6.73 1nvjC1 PRO 20 HA 0.08 0.07 0.35 -0.51 4.44 4.42 1nvjC1 PRO 20 HB2 0.12 0.03 -0.02 -0.04 2.28 2.37 1nvjC1 PRO 20 HB3 0.09 0.02 0.00 -0.04 2.02 2.09 1nvjC1 PRO 20 HG2 0.10 0.08 0.04 -0.04 2.03 2.21 1nvjC1 PRO 20 HG3 0.17 -0.01 0.02 -0.04 2.03 2.17 1nvjC1 PRO 20 HD2 0.14 0.13 -0.61 -0.04 3.68 3.29 1nvjC1 PRO 20 HD3 0.25 0.08 -0.03 -0.04 3.65 3.92 1nvjC1 TRP 21 H 0.24 0.26 -0.30 -0.55 7.97 7.63 1nvjC1 TRP 21 HA -0.03 0.03 0.27 -0.75 4.62 4.14 1nvjC1 TRP 21 HB2 -0.01 -0.01 0.03 -0.04 3.23 3.20 1nvjC1 TRP 21 HB3 -0.02 0.09 0.03 -0.04 3.23 3.29 1nvjC1 TRP 21 HD1 -0.01 -0.01 -0.02 -0.04 7.22 7.14 1nvjC1 TRP 21 HE1 -0.01 -0.02 -0.04 -0.04 10.20 10.10 1nvjC1 TRP 21 HE3 -0.01 0.05 -0.29 -0.04 7.59 7.29 1nvjC1 TRP 21 HZ2 -0.00 -0.03 -0.10 -0.04 7.44 7.26 1nvjC1 TRP 21 HZ3 -0.00 0.04 -0.28 -0.04 7.13 6.86 1nvjC1 TRP 21 HH2 -0.00 0.04 -0.39 -0.04 7.19 6.79 1nvjC1 LEU 22 H 0.13 0.34 -0.24 -0.55 8.37 8.06 1nvjC1 LEU 22 HA -0.23 -0.02 0.26 -0.75 4.35 3.61 1nvjC1 LEU 22 HB2 0.19 -0.03 -0.03 -0.04 1.64 1.73 1nvjC1 LEU 22 HB3 -0.17 0.14 0.07 -0.04 1.64 1.64 1nvjC1 LEU 22 HG -0.16 0.04 -0.32 -0.04 1.64 1.16 1nvjC1 LEU 22 HD13 0.01 -0.03 -0.38 -0.04 0.93 0.49 1nvjC1 LEU 22 HD23 0.06 -0.02 -0.13 -0.04 0.89 0.75 1nvjC1 ALA 23 H -0.37 0.46 -0.33 -0.55 8.40 7.62 1nvjC1 ALA 23 HA -0.26 0.11 0.36 -0.75 4.34 3.79 1nvjC1 ALA 23 HB3 -0.46 -0.02 -0.01 -0.04 1.41 0.88 1nvjC1 GLU 24 H -0.31 0.30 -0.43 -0.55 8.60 7.61 1nvjC1 GLU 24 HA -0.11 0.03 0.26 -0.75 4.29 3.73 1nvjC1 GLU 24 HB2 -0.24 0.10 0.14 -0.04 2.09 2.05 1nvjC1 GLU 24 HB3 -0.30 -0.06 0.05 -0.04 1.99 1.64 1nvjC1 GLU 24 HG2 -0.09 -0.06 -0.10 -0.04 2.34 2.05 1nvjC1 GLU 24 HG3 -0.06 -0.01 -0.00 -0.04 2.34 2.23 1nvjC1 ARG 25 H -0.23 0.14 -0.11 -0.55 8.46 7.71 1nvjC1 ARG 25 HA -0.10 0.04 0.38 -0.75 4.34 3.91 1nvjC1 ARG 25 HB2 -0.14 -0.01 0.09 -0.04 1.90 1.79 1nvjC1 ARG 25 HB3 -0.10 -0.09 0.06 -0.04 1.80 1.63 1nvjC1 ARG 25 HG2 -0.16 0.02 0.00 -0.04 1.67 1.49 1nvjC1 ARG 25 HG3 -0.28 0.07 0.07 -0.04 1.67 1.49 1nvjC1 ARG 25 HD2 -0.10 0.01 0.02 -0.04 3.22 3.10 1nvjC1 ARG 25 HD3 -0.17 0.02 0.03 -0.04 3.22 3.05 1nvjC1 ASP 26 H -0.05 0.11 0.20 -0.55 8.40 8.11 1nvjC1 ASP 26 HA -0.04 0.21 0.38 -0.75 4.63 4.42 1nvjC1 ASP 26 HB2 -0.03 -0.07 0.11 -0.04 2.71 2.68 1nvjC1 ASP 26 HB3 -0.02 0.01 0.00 -0.04 2.70 2.65 1nvjC1 GLU 27 H -0.05 0.02 -0.20 -0.55 8.60 7.82 1nvjC1 GLU 27 HA -0.02 0.12 0.54 -0.75 4.29 4.17 1nvjC1 GLU 27 HB2 -0.02 0.02 0.08 -0.04 2.09 2.12 1nvjC1 GLU 27 HB3 -0.03 -0.01 0.06 -0.04 1.99 1.97 1nvjC1 GLU 27 HG2 -0.06 0.01 -0.15 -0.04 2.34 2.10 1nvjC1 GLU 27 HG3 -0.03 0.05 -0.07 -0.04 2.34 2.24 1nvjC1 ASP 28 H -0.07 0.28 -0.56 -0.55 8.40 7.51 1nvjC1 ASP 28 HA -0.05 0.02 0.49 -0.75 4.63 4.33 1nvjC1 ASP 28 HB2 -0.12 0.22 0.15 -0.04 2.71 2.92 1nvjC1 ASP 28 HB3 -0.11 0.00 0.08 -0.04 2.70 2.63 1nvjC1 GLY 29 H -0.03 0.24 -0.03 -0.55 8.43 8.06 1nvjC1 GLY 29 HA2 -0.03 0.11 0.23 -0.51 4.01 3.81 1nvjC1 GLY 29 HA3 -0.02 -0.01 0.30 -0.51 4.01 3.77 1nvjC1 ALA 30 H -0.06 0.37 -0.18 -0.55 8.40 7.98 1nvjC1 ALA 30 HA -0.07 0.11 0.81 -0.75 4.34 4.43 1nvjC1 ALA 30 HB3 -0.11 -0.02 -0.29 -0.04 1.41 0.95 1nvjC1 VAL 31 H -0.07 0.23 0.12 -0.55 8.24 7.97 1nvjC1 VAL 31 HA -0.10 0.30 1.08 -0.75 4.13 4.65 1nvjC1 VAL 31 HB 0.09 -0.06 0.04 -0.04 2.12 2.15 1nvjC1 VAL 31 HG13 -0.10 -0.00 -0.21 -0.04 0.97 0.62 1nvjC1 VAL 31 HG23 -0.08 0.02 -0.20 -0.04 0.95 0.65 1nvjC1 VAL 32 H -0.14 0.77 0.33 -0.55 8.24 8.65 1nvjC1 VAL 32 HA -0.17 0.13 0.93 -0.75 4.13 4.28 1nvjC1 VAL 32 HB -0.26 0.04 -0.02 -0.04 2.12 1.83 1nvjC1 VAL 32 HG13 -0.13 -0.00 -0.20 -0.04 0.97 0.59 1nvjC1 VAL 32 HG23 -0.89 -0.02 -0.28 -0.04 0.95 -0.29 1nvjC1 THR 33 H 0.02 0.19 0.18 -0.55 8.28 8.12 1nvjC1 THR 33 HA -0.13 0.37 1.12 -0.75 4.39 5.00 1nvjC1 THR 33 HB 0.01 0.04 0.07 -0.04 4.32 4.39 1nvjC1 THR 33 HG23 0.25 -0.01 -0.19 -0.04 1.22 1.24 1nvjC1 PHE 34 H -0.12 0.77 0.40 -0.55 8.34 8.84 1nvjC1 PHE 34 HA 0.03 0.15 0.72 -0.75 4.62 4.75 1nvjC1 PHE 34 HB2 -0.01 0.04 -0.02 -0.04 3.15 3.12 1nvjC1 PHE 34 HB3 -0.07 -0.02 0.09 -0.04 3.06 3.02 1nvjC1 PHE 34 HD2 0.02 -0.02 -0.17 -0.04 7.28 7.07 1nvjC1 PHE 34 HE2 0.04 -0.03 -0.10 -0.04 7.38 7.24 1nvjC1 PHE 34 HZ 0.04 -0.03 -0.07 -0.04 7.32 7.22 1nvjC1 THR 35 H -0.77 0.26 0.14 -0.55 8.28 7.35 1nvjC1 THR 35 HA -0.02 0.42 1.15 -0.75 4.39 5.19 1nvjC1 THR 35 HB -0.12 -0.02 0.10 -0.04 4.32 4.24 1nvjC1 THR 35 HG23 0.19 0.01 -0.10 -0.04 1.22 1.27 1nvjC1 GLY 36 H 0.02 0.60 0.33 -0.55 8.43 8.84 1nvjC1 GLY 36 HA2 -0.07 0.15 0.96 -0.51 4.01 4.54 1nvjC1 GLY 36 HA3 0.22 0.05 0.33 -0.51 4.01 4.11 1nvjC1 LYS 37 H 0.01 0.19 0.17 -0.55 8.42 8.25 1nvjC1 LYS 37 HA -0.02 0.22 1.05 -0.75 4.32 4.82 1nvjC1 LYS 37 HB2 -0.02 -0.05 -0.03 -0.04 1.87 1.73 1nvjC1 LYS 37 HB3 -0.02 0.00 -0.06 -0.04 1.79 1.67 1nvjC1 LYS 37 HG2 -0.04 0.10 -0.40 -0.04 1.46 1.07 1nvjC1 LYS 37 HG3 -0.04 -0.11 -0.33 -0.04 1.46 0.94 1nvjC1 LYS 37 HD2 -0.03 -0.04 -0.04 -0.04 1.69 1.54 1nvjC1 LYS 37 HD3 -0.03 -0.01 -0.03 -0.04 1.68 1.58 1nvjC1 LYS 37 HE2 -0.04 0.18 -0.00 -0.04 2.99 3.09 1nvjC1 LYS 37 HE3 -0.04 -0.06 -0.05 -0.04 2.99 2.80 1nvjC1 VAL 38 H -0.02 0.46 0.15 -0.55 8.24 8.29 1nvjC1 VAL 38 HA -0.02 0.04 0.49 -0.75 4.13 3.88 1nvjC1 VAL 38 HB 0.00 -0.05 -0.06 -0.04 2.12 1.97 1nvjC1 VAL 38 HG13 -0.03 0.02 -0.27 -0.04 0.97 0.65 1nvjC1 VAL 38 HG23 -0.03 0.02 -0.20 -0.04 0.95 0.69 1nvjC1 ARG 39 H -0.09 0.15 0.21 -0.55 8.46 8.17 1nvjC1 ARG 39 HA -0.11 0.17 0.81 -0.75 4.34 4.45 1nvjC1 ARG 39 HB2 -0.78 -0.14 0.02 -0.04 1.90 0.95 1nvjC1 ARG 39 HB3 -0.43 -0.01 0.13 -0.04 1.80 1.45 1nvjC1 ARG 39 HG2 -0.08 0.11 0.09 -0.04 1.67 1.75 1nvjC1 ARG 39 HG3 -0.14 0.01 0.03 -0.04 1.67 1.53 1nvjC1 ARG 39 HD2 -0.06 -0.04 -0.00 -0.04 3.22 3.07 1nvjC1 ARG 39 HD3 -0.02 0.12 -0.15 -0.04 3.22 3.14 1nvjC1 ASN 40 H -0.11 0.17 0.15 -0.55 8.53 8.19 1nvjC1 ASN 40 HA -0.02 0.16 0.40 -0.75 4.76 4.54 1nvjC1 ASN 40 HB2 -0.02 -0.06 0.17 -0.04 2.88 2.94 1nvjC1 ASN 40 HB3 0.01 0.07 -0.00 -0.04 2.79 2.83 1nvjC1 ASN 40 HD21 0.01 0.03 0.03 -0.04 7.03 7.06 1nvjC1 ASN 40 HD22 0.00 -0.03 0.05 -0.04 7.74 7.72 1nvjC1 HIS 41 H -0.26 0.01 -0.16 -0.55 8.41 7.45 1nvjC1 HIS 41 HA 0.02 0.19 0.36 -0.75 4.63 4.45 1nvjC1 HIS 41 HB2 0.02 0.06 0.07 -0.04 3.26 3.37 1nvjC1 HIS 41 HB3 0.02 -0.02 0.06 -0.04 3.20 3.22 1nvjC1 HIS 41 HD2 0.02 0.00 0.01 -0.04 6.97 6.96 1nvjC1 HIS 41 HE1 0.04 0.04 -0.05 -0.04 7.75 7.72 1nvjC1 ASN 42 H -0.13 0.10 -0.43 -0.55 8.53 7.53 1nvjC1 ASN 42 HA 0.14 0.08 0.49 -0.75 4.76 4.71 1nvjC1 ASN 42 HB2 -0.02 0.14 0.01 -0.04 2.88 2.96 1nvjC1 ASN 42 HB3 0.03 -0.01 0.06 -0.04 2.79 2.82 1nvjC1 ASN 42 HD21 0.22 0.01 -0.04 -0.04 7.03 7.19 1nvjC1 ASN 42 HD22 0.27 0.07 -0.12 -0.04 7.74 7.92 1nvjC1 LEU 43 H 0.02 0.36 -0.46 -0.55 8.37 7.75 1nvjC1 LEU 43 HA -0.01 0.01 0.61 -0.75 4.35 4.21 1nvjC1 LEU 43 HB2 0.01 0.07 0.05 -0.04 1.64 1.74 1nvjC1 LEU 43 HB3 -0.01 0.06 -0.34 -0.04 1.64 1.31 1nvjC1 LEU 43 HG -0.01 -0.01 -0.09 -0.04 1.64 1.49 1nvjC1 LEU 43 HD13 0.01 0.01 -0.17 -0.04 0.93 0.73 1nvjC1 LEU 43 HD23 -0.05 -0.02 -0.36 -0.04 0.89 0.41 1nvjC1 GLY 44 H 0.00 0.08 0.06 -0.55 8.43 8.04 1nvjC1 GLY 44 HA2 0.02 0.13 0.31 -0.51 4.01 3.96 1nvjC1 GLY 44 HA3 0.01 0.02 0.20 -0.51 4.01 3.73 1nvjC1 ASN 48 HA 0.05 -0.07 0.19 -0.75 4.76 4.17 1nvjC1 ASN 48 HB2 -0.07 -0.11 0.26 -0.04 2.88 2.92 1nvjC1 ASN 48 HB3 -0.00 -0.04 0.05 -0.04 2.79 2.76 1nvjC1 ASN 48 HD21 -0.00 0.25 0.07 -0.04 7.03 7.31 1nvjC1 ASN 48 HD22 -0.01 -0.08 -0.01 -0.04 7.74 7.60 1nvjC1 ALA 49 H -0.25 0.10 0.17 -0.55 8.40 7.88 1nvjC1 ALA 49 HA -0.39 0.23 0.90 -0.75 4.34 4.33 1nvjC1 ALA 49 HB3 -1.43 -0.01 -0.03 -0.04 1.41 -0.10 1nvjC1 LEU 50 H -0.35 0.61 0.34 -0.55 8.37 8.42 1nvjC1 LEU 50 HA -0.11 0.10 0.77 -0.75 4.35 4.35 1nvjC1 LEU 50 HB2 -0.11 0.03 0.03 -0.04 1.64 1.55 1nvjC1 LEU 50 HB3 -0.11 -0.02 0.02 -0.04 1.64 1.49 1nvjC1 LEU 50 HG -0.03 -0.05 -0.11 -0.04 1.64 1.41 1nvjC1 LEU 50 HD13 -0.02 0.01 -0.01 -0.04 0.93 0.87 1nvjC1 LEU 50 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.72 1nvjC1 THR 51 H -0.07 0.18 0.15 -0.55 8.28 7.99 1nvjC1 THR 51 HA -0.10 0.31 0.75 -0.75 4.39 4.60 1nvjC1 THR 51 HB -0.04 -0.05 0.21 -0.04 4.32 4.40 1nvjC1 THR 51 HG23 -0.04 -0.01 -0.14 -0.04 1.22 0.99 1nvjC1 LEU 52 H -0.06 0.64 0.11 -0.55 8.37 8.51 1nvjC1 LEU 52 HA -0.08 0.20 0.86 -0.75 4.35 4.59 1nvjC1 LEU 52 HB2 -0.02 0.05 0.12 -0.04 1.64 1.74 1nvjC1 LEU 52 HB3 0.02 0.07 0.00 -0.04 1.64 1.69 1nvjC1 LEU 52 HG -0.02 -0.08 -0.16 -0.04 1.64 1.33 1nvjC1 LEU 52 HD13 0.04 0.02 -0.08 -0.04 0.93 0.86 1nvjC1 LEU 52 HD23 0.03 0.01 -0.22 -0.04 0.89 0.67 1nvjC1 GLU 53 H -0.47 0.78 0.40 -0.55 8.60 8.76 1nvjC1 GLU 53 HA -0.18 0.09 0.87 -0.75 4.29 4.31 1nvjC1 GLU 53 HB2 -0.94 0.07 0.01 -0.04 2.09 1.19 1nvjC1 GLU 53 HB3 -0.56 0.00 0.10 -0.04 1.99 1.49 1nvjC1 GLU 53 HG2 -0.06 -0.02 0.03 -0.04 2.34 2.25 1nvjC1 GLU 53 HG3 -0.10 -0.03 -0.30 -0.04 2.34 1.87 1nvjC1 HIS 54 H -0.36 0.25 0.20 -0.55 8.41 7.96 1nvjC1 HIS 54 HA -0.80 0.26 0.64 -0.75 4.63 3.98 1nvjC1 HIS 54 HB2 -0.53 0.08 0.09 -0.04 3.26 2.87 1nvjC1 HIS 54 HB3 -0.18 0.06 -0.33 -0.04 3.20 2.71 1nvjC1 HIS 54 HD2 -0.08 -0.03 -0.03 -0.04 6.97 6.78 1nvjC1 HIS 54 HE1 0.01 -0.08 -0.07 -0.04 7.75 7.57 1nvjC1 TYR 55 H 0.05 0.36 0.13 -0.55 8.29 8.28 1nvjC1 TYR 55 HA -0.01 0.20 0.81 -0.75 4.56 4.81 1nvjC1 TYR 55 HB2 0.24 0.06 0.08 -0.04 3.06 3.40 1nvjC1 TYR 55 HB3 0.01 -0.09 0.19 -0.04 2.98 3.05 1nvjC1 TYR 55 HD2 -0.00 0.09 -0.06 -0.04 7.15 7.14 1nvjC1 TYR 55 HE2 -0.01 0.02 0.01 -0.04 6.85 6.84 1nvjC1 PRO 56 HA -0.01 -0.02 0.40 -0.51 4.44 4.30 1nvjC1 PRO 56 HB2 0.02 0.03 0.09 -0.04 2.28 2.38 1nvjC1 PRO 56 HB3 0.01 0.04 0.09 -0.04 2.02 2.13 1nvjC1 PRO 56 HG2 -0.07 0.05 0.10 -0.04 2.03 2.08 1nvjC1 PRO 56 HG3 -0.36 0.05 0.05 -0.04 2.03 1.73 1nvjC1 PRO 56 HD2 0.03 0.08 0.24 -0.04 3.68 3.99 1nvjC1 PRO 56 HD3 -0.29 0.52 0.22 -0.04 3.65 4.06 1nvjC1 GLY 57 H 0.05 0.13 0.18 -0.55 8.43 8.25 1nvjC1 GLY 57 HA2 -0.01 0.04 0.44 -0.51 4.01 3.97 1nvjC1 GLY 57 HA3 -0.03 0.21 0.60 -0.51 4.01 4.28 1nvjC1 MET 58 H -0.28 0.48 -0.38 -0.55 8.47 7.74 1nvjC1 MET 58 HA -0.23 0.06 0.44 -0.75 4.52 4.04 1nvjC1 MET 58 HB2 -1.09 0.06 0.03 -0.04 2.15 1.11 1nvjC1 MET 58 HB3 -0.53 0.03 0.04 -0.04 2.03 1.53 1nvjC1 MET 58 HG2 -0.67 0.03 0.04 -0.04 2.63 2.00 1nvjC1 MET 58 HG3 -1.58 0.03 0.02 -0.04 2.56 0.99 1nvjC1 MET 58 HE3 -0.18 0.00 0.03 -0.04 2.10 1.91 1nvjC1 THR 59 H -0.10 0.40 -0.12 -0.55 8.28 7.91 1nvjC1 THR 59 HA -0.15 0.14 0.54 -0.75 4.39 4.16 1nvjC1 THR 59 HB -0.28 0.00 -0.03 -0.04 4.32 3.97 1nvjC1 THR 59 HG23 -0.24 0.03 0.18 -0.04 1.22 1.15 1nvjC1 GLU 60 H -0.02 0.04 -0.18 -0.55 8.60 7.89 1nvjC1 GLU 60 HA 0.00 0.07 0.30 -0.75 4.29 3.91 1nvjC1 GLU 60 HB2 -0.01 0.06 0.14 -0.04 2.09 2.24 1nvjC1 GLU 60 HB3 -0.00 0.06 0.01 -0.04 1.99 2.01 1nvjC1 GLU 60 HG2 0.02 0.09 0.01 -0.04 2.34 2.42 1nvjC1 GLU 60 HG3 0.03 0.02 -0.07 -0.04 2.34 2.28 1nvjC1 LYS 61 H -0.06 0.42 -0.17 -0.55 8.42 8.06 1nvjC1 LYS 61 HA -0.03 0.03 0.51 -0.75 4.32 4.07 1nvjC1 LYS 61 HB2 -0.06 0.04 0.12 -0.04 1.87 1.94 1nvjC1 LYS 61 HB3 -0.09 0.08 0.15 -0.04 1.79 1.89 1nvjC1 LYS 61 HG2 -0.05 0.02 -0.19 -0.04 1.46 1.20 1nvjC1 LYS 61 HG3 -0.04 -0.03 0.04 -0.04 1.46 1.39 1nvjC1 LYS 61 HD2 -0.04 -0.01 -0.01 -0.04 1.69 1.58 1nvjC1 LYS 61 HD3 -0.08 -0.01 -0.00 -0.04 1.68 1.54 1nvjC1 LYS 61 HE2 -0.05 -0.01 -0.02 -0.04 2.99 2.88 1nvjC1 LYS 61 HE3 -0.04 0.02 -0.05 -0.04 2.99 2.88 1nvjC1 ALA 62 H -0.08 0.55 -0.17 -0.55 8.40 8.15 1nvjC1 ALA 62 HA -0.07 0.01 0.48 -0.75 4.34 4.01 1nvjC1 ALA 62 HB3 -0.07 0.04 0.13 -0.04 1.41 1.47 1nvjC1 LEU 63 H -0.04 0.55 -0.10 -0.55 8.37 8.23 1nvjC1 LEU 63 HA -0.05 0.03 0.50 -0.75 4.35 4.08 1nvjC1 LEU 63 HB2 0.01 0.08 0.14 -0.04 1.64 1.82 1nvjC1 LEU 63 HB3 0.02 -0.04 -0.02 -0.04 1.64 1.56 1nvjC1 LEU 63 HG 0.02 0.16 0.01 -0.04 1.64 1.80 1nvjC1 LEU 63 HD13 0.14 -0.03 -0.16 -0.04 0.93 0.84 1nvjC1 LEU 63 HD23 0.09 -0.01 -0.04 -0.04 0.89 0.89 1nvjC1 ALA 64 H -0.02 0.66 -0.07 -0.55 8.40 8.43 1nvjC1 ALA 64 HA 0.01 0.01 0.40 -0.75 4.34 4.00 1nvjC1 ALA 64 HB3 -0.00 0.02 0.10 -0.04 1.41 1.49 1nvjC1 GLU 65 H -0.04 0.48 -0.27 -0.55 8.60 8.22 1nvjC1 GLU 65 HA 0.01 0.02 0.48 -0.75 4.29 4.04 1nvjC1 GLU 65 HB2 -0.05 0.13 0.17 -0.04 2.09 2.29 1nvjC1 GLU 65 HB3 -0.01 -0.04 0.01 -0.04 1.99 1.91 1nvjC1 GLU 65 HG2 0.00 -0.05 0.03 -0.04 2.34 2.28 1nvjC1 GLU 65 HG3 -0.02 0.07 0.04 -0.04 2.34 2.40 1nvjC1 ILE 66 H -0.13 0.53 -0.14 -0.55 8.25 7.96 1nvjC1 ILE 66 HA -0.20 0.02 0.57 -0.75 4.18 3.82 1nvjC1 ILE 66 HB -0.17 0.13 0.20 -0.04 1.89 2.02 1nvjC1 ILE 66 HG12 -1.91 -0.06 -0.05 -0.04 1.49 -0.57 1nvjC1 ILE 66 HG13 -0.55 0.15 0.03 -0.04 1.21 0.79 1nvjC1 ILE 66 HG23 -0.11 -0.00 -0.13 -0.04 0.93 0.65 1nvjC1 ILE 66 HD13 -0.31 -0.02 -0.24 -0.04 0.88 0.27 1nvjC1 VAL 67 H 0.02 0.59 -0.06 -0.55 8.24 8.24 1nvjC1 VAL 67 HA 0.14 0.00 0.42 -0.75 4.13 3.94 1nvjC1 VAL 67 HB 0.05 0.12 0.10 -0.04 2.12 2.35 1nvjC1 VAL 67 HG13 0.08 -0.01 -0.13 -0.04 0.97 0.86 1nvjC1 VAL 67 HG23 0.05 0.02 -0.02 -0.04 0.95 0.96 1nvjC1 ASP 68 H 0.05 0.44 -0.30 -0.55 8.40 8.05 1nvjC1 ASP 68 HA 0.05 0.04 0.43 -0.75 4.63 4.40 1nvjC1 ASP 68 HB2 0.03 0.16 0.15 -0.04 2.71 3.01 1nvjC1 ASP 68 HB3 0.04 0.07 0.17 -0.04 2.70 2.94 1nvjC1 GLU 69 H 0.12 0.56 -0.12 -0.55 8.60 8.61 1nvjC1 GLU 69 HA 0.04 0.00 0.55 -0.75 4.29 4.13 1nvjC1 GLU 69 HB2 0.18 0.01 0.13 -0.04 2.09 2.37 1nvjC1 GLU 69 HB3 0.38 0.12 0.17 -0.04 1.99 2.62 1nvjC1 GLU 69 HG2 0.33 -0.02 -0.00 -0.04 2.34 2.60 1nvjC1 GLU 69 HG3 0.21 -0.01 -0.12 -0.04 2.34 2.38 1nvjC1 ALA 70 H 0.25 0.48 -0.24 -0.55 8.40 8.34 1nvjC1 ALA 70 HA 0.08 -0.05 0.43 -0.75 4.34 4.05 1nvjC1 ALA 70 HB3 0.38 0.03 0.12 -0.04 1.41 1.89 1nvjC1 ARG 71 H 0.09 0.47 -0.22 -0.55 8.46 8.25 1nvjC1 ARG 71 HA 0.10 0.11 0.49 -0.75 4.34 4.28 1nvjC1 ARG 71 HB2 0.04 0.09 0.17 -0.04 1.90 2.17 1nvjC1 ARG 71 HB3 0.04 -0.04 0.06 -0.04 1.80 1.81 1nvjC1 ARG 71 HG2 0.07 -0.04 0.03 -0.04 1.67 1.69 1nvjC1 ARG 71 HG3 0.08 0.14 0.01 -0.04 1.67 1.86 1nvjC1 ARG 71 HD2 0.05 -0.07 -0.02 -0.04 3.22 3.14 1nvjC1 ARG 71 HD3 0.04 0.02 0.00 -0.04 3.22 3.24 1nvjC1 ASN 72 H -0.01 0.44 -0.11 -0.55 8.53 8.31 1nvjC1 ASN 72 HA -0.06 -0.00 0.53 -0.75 4.76 4.48 1nvjC1 ASN 72 HB2 -0.09 0.17 0.17 -0.04 2.88 3.10 1nvjC1 ASN 72 HB3 -0.09 -0.09 0.02 -0.04 2.79 2.58 1nvjC1 ASN 72 HD21 0.01 -0.07 -0.07 -0.04 7.03 6.86 1nvjC1 ASN 72 HD22 -0.01 -0.04 0.01 -0.04 7.74 7.67 1nvjC1 ARG 73 H -0.27 0.32 -0.39 -0.55 8.46 7.57 1nvjC1 ARG 73 HA -0.48 0.05 0.65 -0.75 4.34 3.82 1nvjC1 ARG 73 HB2 -1.42 0.10 0.14 -0.04 1.90 0.68 1nvjC1 ARG 73 HB3 -2.01 -0.12 -0.03 -0.04 1.80 -0.40 1nvjC1 ARG 73 HG2 -0.63 -0.06 -0.02 -0.04 1.67 0.91 1nvjC1 ARG 73 HG3 -0.52 0.13 -0.02 -0.04 1.67 1.22 1nvjC1 ARG 73 HD2 -1.38 0.00 -0.07 -0.04 3.22 1.73 1nvjC1 ARG 73 HD3 -1.12 -0.07 -0.04 -0.04 3.22 1.94 1nvjC1 TRP 74 H -0.02 0.61 0.15 -0.55 7.97 8.15 1nvjC1 TRP 74 HA -0.03 0.12 0.82 -0.75 4.62 4.77 1nvjC1 TRP 74 HB2 -0.04 0.09 0.04 -0.04 3.23 3.29 1nvjC1 TRP 74 HB3 -0.01 -0.08 -0.07 -0.04 3.23 3.02 1nvjC1 TRP 74 HD1 -0.01 -0.02 -0.01 -0.04 7.22 7.13 1nvjC1 TRP 74 HE1 -0.02 -0.04 -0.07 -0.04 10.20 10.03 1nvjC1 TRP 74 HE3 -0.12 0.13 0.10 -0.04 7.59 7.67 1nvjC1 TRP 74 HZ2 -0.06 -0.02 -0.08 -0.04 7.44 7.24 1nvjC1 TRP 74 HZ3 -0.73 -0.01 -0.02 -0.04 7.13 6.33 1nvjC1 TRP 74 HH2 -0.30 -0.01 -0.08 -0.04 7.19 6.76 1nvjC1 PRO 75 HA 0.07 0.20 0.70 -0.51 4.44 4.91 1nvjC1 PRO 75 HB2 0.05 -0.05 0.17 -0.04 2.28 2.41 1nvjC1 PRO 75 HB3 0.05 0.07 0.13 -0.04 2.02 2.22 1nvjC1 PRO 75 HG2 0.11 -0.13 0.22 -0.04 2.03 2.18 1nvjC1 PRO 75 HG3 0.08 0.01 0.14 -0.04 2.03 2.22 1nvjC1 PRO 75 HD2 0.29 0.00 0.23 -0.04 3.68 4.16 1nvjC1 PRO 75 HD3 0.12 0.21 0.17 -0.04 3.65 4.12 1nvjC1 LEU 76 H 0.08 0.37 0.27 -0.55 8.37 8.55 1nvjC1 LEU 76 HA 0.03 0.21 0.77 -0.75 4.35 4.61 1nvjC1 LEU 76 HB2 0.07 0.04 0.06 -0.04 1.64 1.77 1nvjC1 LEU 76 HB3 0.04 0.01 -0.02 -0.04 1.64 1.64 1nvjC1 LEU 76 HG 0.19 0.20 -0.23 -0.04 1.64 1.76 1nvjC1 LEU 76 HD13 0.15 -0.02 -0.16 -0.04 0.93 0.86 1nvjC1 LEU 76 HD23 0.05 -0.03 -0.31 -0.04 0.89 0.56 1nvjC1 GLY 77 H -0.03 0.41 0.02 -0.55 8.43 8.29 1nvjC1 GLY 77 HA2 -0.03 0.16 0.75 -0.51 4.01 4.39 1nvjC1 GLY 77 HA3 -0.07 -0.12 0.34 -0.51 4.01 3.65 1nvjC1 ARG 78 H -0.16 0.05 0.15 -0.55 8.46 7.95 1nvjC1 ARG 78 HA -0.05 0.34 0.66 -0.75 4.34 4.54 1nvjC1 ARG 78 HB2 -0.40 0.15 0.19 -0.04 1.90 1.80 1nvjC1 ARG 78 HB3 -0.52 -0.01 -0.00 -0.04 1.80 1.22 1nvjC1 ARG 78 HG2 -0.39 -0.04 0.08 -0.04 1.67 1.28 1nvjC1 ARG 78 HG3 -0.34 -0.12 0.09 -0.04 1.67 1.26 1nvjC1 ARG 78 HD2 -0.83 0.04 0.08 -0.04 3.22 2.47 1nvjC1 ARG 78 HD3 -2.40 0.04 -0.03 -0.04 3.22 0.78 1nvjC1 VAL 79 H 0.15 0.49 0.37 -0.55 8.24 8.69 1nvjC1 VAL 79 HA 0.05 0.25 0.97 -0.75 4.13 4.64 1nvjC1 VAL 79 HB 0.09 -0.01 0.11 -0.04 2.12 2.26 1nvjC1 VAL 79 HG13 0.05 -0.00 -0.13 -0.04 0.97 0.85 1nvjC1 VAL 79 HG23 0.04 0.02 -0.15 -0.04 0.95 0.82 1nvjC1 THR 80 H 0.07 0.64 0.35 -0.55 8.28 8.79 1nvjC1 THR 80 HA 0.13 0.24 1.01 -0.75 4.39 5.01 1nvjC1 THR 80 HB 0.24 -0.08 0.10 -0.04 4.32 4.54 1nvjC1 THR 80 HG23 0.16 -0.01 -0.16 -0.04 1.22 1.16 1nvjC1 VAL 81 H 0.04 0.76 0.38 -0.55 8.24 8.88 1nvjC1 VAL 81 HA -0.01 0.31 1.02 -0.75 4.13 4.70 1nvjC1 VAL 81 HB 0.04 -0.06 0.18 -0.04 2.12 2.23 1nvjC1 VAL 81 HG13 0.05 -0.00 -0.12 -0.04 0.97 0.86 1nvjC1 VAL 81 HG23 0.02 -0.01 -0.09 -0.04 0.95 0.82 1nvjC1 ILE 82 H 0.00 0.70 0.34 -0.55 8.25 8.75 1nvjC1 ILE 82 HA 0.02 0.31 1.05 -0.75 4.18 4.80 1nvjC1 ILE 82 HB -0.36 -0.09 0.08 -0.04 1.89 1.48 1nvjC1 ILE 82 HG12 -0.04 0.02 -0.09 -0.04 1.49 1.34 1nvjC1 ILE 82 HG13 0.02 -0.08 -0.47 -0.04 1.21 0.65 1nvjC1 ILE 82 HG23 -0.03 -0.00 -0.19 -0.04 0.93 0.67 1nvjC1 ILE 82 HD13 -0.13 -0.02 -0.13 -0.04 0.88 0.56 1nvjC1 HIS 83 H 0.12 0.67 0.40 -0.55 8.41 9.05 1nvjC1 HIS 83 HA 0.01 0.26 0.96 -0.75 4.63 5.10 1nvjC1 HIS 83 HB2 -0.05 -0.06 -0.13 -0.04 3.26 2.99 1nvjC1 HIS 83 HB3 0.03 -0.08 0.04 -0.04 3.20 3.15 1nvjC1 HIS 83 HD2 -0.20 -0.08 -0.02 -0.04 6.97 6.61 1nvjC1 HIS 83 HE1 -0.52 -0.03 -0.03 -0.04 7.75 7.13 1nvjC1 ARG 84 H -0.38 0.63 0.32 -0.55 8.46 8.48 1nvjC1 ARG 84 HA 0.03 0.31 0.99 -0.75 4.34 4.92 1nvjC1 ARG 84 HB2 -0.11 -0.06 0.17 -0.04 1.90 1.86 1nvjC1 ARG 84 HB3 -0.05 0.10 0.01 -0.04 1.80 1.82 1nvjC1 ARG 84 HG2 0.04 0.23 -0.09 -0.04 1.67 1.81 1nvjC1 ARG 84 HG3 0.20 -0.18 -0.13 -0.04 1.67 1.52 1nvjC1 ARG 84 HD2 -0.23 -0.24 0.05 -0.04 3.22 2.76 1nvjC1 ARG 84 HD3 -0.18 0.13 0.11 -0.04 3.22 3.24 1nvjC1 ILE 85 H -0.00 0.29 0.03 -0.55 8.25 8.02 1nvjC1 ILE 85 HA 0.02 0.15 0.67 -0.75 4.18 4.26 1nvjC1 ILE 85 HB 0.01 0.07 0.08 -0.04 1.89 2.02 1nvjC1 ILE 85 HG12 -0.05 -0.06 -0.32 -0.04 1.49 1.02 1nvjC1 ILE 85 HG13 -0.01 0.01 -0.35 -0.04 1.21 0.83 1nvjC1 ILE 85 HG23 0.06 -0.01 -0.40 -0.04 0.93 0.54 1nvjC1 ILE 85 HD13 -0.11 -0.01 -0.11 -0.04 0.88 0.61 1nvjC1 GLY 86 H -0.02 0.67 0.31 -0.55 8.43 8.84 1nvjC1 GLY 86 HA2 -0.02 -0.00 0.39 -0.51 4.01 3.87 1nvjC1 GLY 86 HA3 -0.01 0.09 0.68 -0.51 4.01 4.26 1nvjC1 GLU 87 H -0.01 0.10 0.22 -0.55 8.60 8.36 1nvjC1 GLU 87 HA -0.15 0.24 0.58 -0.75 4.29 4.21 1nvjC1 GLU 87 HB2 -0.04 -0.06 0.13 -0.04 2.09 2.08 1nvjC1 GLU 87 HB3 0.03 -0.00 0.17 -0.04 1.99 2.15 1nvjC1 GLU 87 HG2 -0.35 0.01 -0.17 -0.04 2.34 1.80 1nvjC1 GLU 87 HG3 -0.30 0.02 -0.03 -0.04 2.34 1.98 1nvjC1 LEU 88 H -0.31 0.55 0.36 -0.55 8.37 8.43 1nvjC1 LEU 88 HA 0.01 0.10 0.85 -0.75 4.35 4.56 1nvjC1 LEU 88 HB2 -0.10 -0.05 0.00 -0.04 1.64 1.45 1nvjC1 LEU 88 HB3 -0.05 -0.03 -0.11 -0.04 1.64 1.41 1nvjC1 LEU 88 HG -0.06 0.09 -0.86 -0.04 1.64 0.77 1nvjC1 LEU 88 HD13 -0.07 -0.03 -0.28 -0.04 0.93 0.50 1nvjC1 LEU 88 HD23 -0.04 0.05 -0.13 -0.04 0.89 0.73 1nvjC1 TRP 89 H 0.28 0.15 0.17 -0.55 7.97 8.03 1nvjC1 TRP 89 HA -0.03 0.21 0.85 -0.75 4.62 4.90 1nvjC1 TRP 89 HB2 -0.04 -0.04 0.05 -0.04 3.23 3.16 1nvjC1 TRP 89 HB3 -0.03 0.12 0.09 -0.04 3.23 3.37 1nvjC1 TRP 89 HD1 -0.04 0.01 -0.04 -0.04 7.22 7.11 1nvjC1 TRP 89 HE1 -0.02 0.00 -0.11 -0.04 10.20 10.04 1nvjC1 TRP 89 HE3 -0.02 0.13 -0.02 -0.04 7.59 7.64 1nvjC1 TRP 89 HZ2 -0.01 -0.02 -0.06 -0.04 7.44 7.31 1nvjC1 TRP 89 HZ3 -0.01 0.04 -0.10 -0.04 7.13 7.02 1nvjC1 TRP 89 HH2 -0.01 -0.02 -0.05 -0.04 7.19 7.07 1nvjC1 PRO 90 HA 0.02 0.02 0.36 -0.51 4.44 4.33 1nvjC1 PRO 90 HB2 0.07 0.00 0.04 -0.04 2.28 2.36 1nvjC1 PRO 90 HB3 0.02 -0.03 -0.07 -0.04 2.02 1.91 1nvjC1 PRO 90 HG2 0.09 0.11 0.07 -0.04 2.03 2.26 1nvjC1 PRO 90 HG3 0.03 0.06 -0.05 -0.04 2.03 2.03 1nvjC1 PRO 90 HD2 0.31 0.12 0.26 -0.04 3.68 4.33 1nvjC1 PRO 90 HD3 0.04 0.19 0.25 -0.04 3.65 4.08 1nvjC1 GLY 91 H 0.00 0.40 0.23 -0.55 8.43 8.51 1nvjC1 GLY 91 HA2 -0.01 -0.03 0.36 -0.51 4.01 3.82 1nvjC1 GLY 91 HA3 0.00 0.13 0.64 -0.51 4.01 4.27 1nvjC1 ASP 92 H 0.04 0.61 -0.22 -0.55 8.40 8.28 1nvjC1 ASP 92 HA -0.06 0.04 0.65 -0.75 4.63 4.51 1nvjC1 ASP 92 HB2 0.01 -0.01 0.08 -0.04 2.71 2.75 1nvjC1 ASP 92 HB3 -0.05 0.09 0.02 -0.04 2.70 2.72 1nvjC1 GLU 93 H -0.18 0.13 0.20 -0.55 8.60 8.21 1nvjC1 GLU 93 HA -0.06 0.10 0.64 -0.75 4.29 4.23 1nvjC1 GLU 93 HB2 -0.55 -0.01 0.16 -0.04 2.09 1.64 1nvjC1 GLU 93 HB3 -0.08 -0.00 -0.03 -0.04 1.99 1.83 1nvjC1 GLU 93 HG2 -0.06 0.04 -0.06 -0.04 2.34 2.21 1nvjC1 GLU 93 HG3 -0.14 0.03 0.10 -0.04 2.34 2.29 1nvjC1 ILE 94 H 0.01 0.67 0.43 -0.55 8.25 8.81 1nvjC1 ILE 94 HA -0.08 0.21 0.97 -0.75 4.18 4.54 1nvjC1 ILE 94 HB -0.24 0.05 0.01 -0.04 1.89 1.66 1nvjC1 ILE 94 HG12 -0.03 0.00 -0.21 -0.04 1.49 1.21 1nvjC1 ILE 94 HG13 -0.14 0.01 -0.23 -0.04 1.21 0.80 1nvjC1 ILE 94 HG23 -0.08 0.04 -0.31 -0.04 0.93 0.54 1nvjC1 ILE 94 HD13 -0.04 -0.00 -0.17 -0.04 0.88 0.62 1nvjC1 VAL 95 H 0.14 0.33 0.29 -0.55 8.24 8.44 1nvjC1 VAL 95 HA -0.03 0.34 1.03 -0.75 4.13 4.72 1nvjC1 VAL 95 HB -0.09 0.05 -0.12 -0.04 2.12 1.92 1nvjC1 VAL 95 HG13 0.21 -0.03 0.01 -0.04 0.97 1.12 1nvjC1 VAL 95 HG23 0.17 0.02 -0.06 -0.04 0.95 1.04 1nvjC1 PHE 96 H -0.05 0.80 0.36 -0.55 8.34 8.89 1nvjC1 PHE 96 HA -0.06 0.35 1.07 -0.75 4.62 5.22 1nvjC1 PHE 96 HB2 -0.81 -0.04 -0.10 -0.04 3.15 2.16 1nvjC1 PHE 96 HB3 -0.67 -0.05 0.11 -0.04 3.06 2.40 1nvjC1 PHE 96 HD2 -0.12 -0.01 -0.14 -0.04 7.28 6.97 1nvjC1 PHE 96 HE2 0.02 -0.02 -0.15 -0.04 7.38 7.20 1nvjC1 PHE 96 HZ 0.08 0.01 -0.14 -0.04 7.32 7.22 1nvjC1 VAL 97 H -0.30 0.60 0.33 -0.55 8.24 8.33 1nvjC1 VAL 97 HA -0.25 0.34 1.12 -0.75 4.13 4.58 1nvjC1 VAL 97 HB -0.03 -0.07 0.16 -0.04 2.12 2.15 1nvjC1 VAL 97 HG13 -0.07 0.01 -0.11 -0.04 0.97 0.77 1nvjC1 VAL 97 HG23 -0.00 -0.01 -0.10 -0.04 0.95 0.79 1nvjC1 GLY 98 H -0.27 0.84 0.42 -0.55 8.43 8.87 1nvjC1 GLY 98 HA2 -0.25 0.26 1.16 -0.51 4.01 4.68 1nvjC1 GLY 98 HA3 -0.19 -0.06 0.35 -0.51 4.01 3.61 1nvjC1 VAL 99 H -0.10 0.67 0.40 -0.55 8.24 8.67 1nvjC1 VAL 99 HA -0.04 0.22 0.99 -0.75 4.13 4.55 1nvjC1 VAL 99 HB -0.10 -0.01 0.04 -0.04 2.12 2.00 1nvjC1 VAL 99 HG13 -0.07 -0.02 -0.14 -0.04 0.97 0.69 1nvjC1 VAL 99 HG23 -0.03 -0.01 -0.30 -0.04 0.95 0.57 1nvjC1 THR 100 H -0.05 0.34 0.25 -0.55 8.28 8.26 1nvjC1 THR 100 HA -0.10 0.30 1.16 -0.75 4.39 4.99 1nvjC1 THR 100 HB -0.10 0.02 0.14 -0.04 4.32 4.34 1nvjC1 THR 100 HG23 -0.14 0.05 -0.15 -0.04 1.22 0.94 1nvjC1 SER 101 H -0.07 0.66 0.35 -0.55 8.46 8.85 1nvjC1 SER 101 HA -0.01 0.22 0.70 -0.75 4.49 4.64 1nvjC1 SER 101 HB2 -0.03 0.07 -0.36 -0.04 3.95 3.59 1nvjC1 SER 101 HB3 -0.04 0.01 -0.09 -0.04 3.93 3.77 1nvjC1 ALA 102 H 0.02 0.27 0.23 -0.55 8.40 8.38 1nvjC1 ALA 102 HA 0.00 0.04 0.79 -0.75 4.34 4.41 1nvjC1 ALA 102 HB3 0.03 0.03 0.18 -0.04 1.41 1.60 1nvjC1 HIS 103 H 0.09 0.12 -0.02 -0.55 8.41 8.06 1nvjC1 HIS 103 HA 0.00 0.30 0.97 -0.75 4.63 5.15 1nvjC1 HIS 103 HB2 0.02 0.11 -0.07 -0.04 3.26 3.27 1nvjC1 HIS 103 HB3 0.02 -0.05 0.07 -0.04 3.20 3.19 1nvjC1 HIS 103 HD2 0.02 0.12 0.08 -0.04 6.97 7.14 1nvjC1 HIS 103 HE1 0.04 0.06 0.03 -0.04 7.75 7.84 1nvjC1 ARG 104 H -0.73 0.23 0.11 -0.55 8.46 7.52 1nvjC1 ARG 104 HA -0.19 0.11 0.24 -0.75 4.34 3.75 1nvjC1 ARG 104 HB2 -0.09 0.05 0.04 -0.04 1.90 1.85 1nvjC1 ARG 104 HB3 -0.19 0.08 0.09 -0.04 1.80 1.74 1nvjC1 ARG 104 HG2 -0.39 -0.07 0.08 -0.04 1.67 1.24 1nvjC1 ARG 104 HG3 0.10 0.01 -0.18 -0.04 1.67 1.56 1nvjC1 ARG 104 HD2 0.15 0.03 -0.01 -0.04 3.22 3.34 1nvjC1 ARG 104 HD3 -0.06 0.04 0.03 -0.04 3.22 3.19 1nvjC1 SER 105 H 0.09 0.10 -0.18 -0.55 8.46 7.92 1nvjC1 SER 105 HA 0.17 0.09 0.27 -0.75 4.49 4.26 1nvjC1 SER 105 HB2 0.13 0.07 0.03 -0.04 3.95 4.14 1nvjC1 SER 105 HB3 0.23 0.03 0.08 -0.04 3.93 4.22 1nvjC1 SER 106 H 0.12 0.10 -0.24 -0.55 8.46 7.90 1nvjC1 SER 106 HA -0.25 0.08 0.36 -0.75 4.49 3.92 1nvjC1 SER 106 HB2 0.05 0.05 0.08 -0.04 3.95 4.09 1nvjC1 SER 106 HB3 0.06 0.08 -0.08 -0.04 3.93 3.95 1nvjC1 ALA 107 H -0.10 0.28 -0.29 -0.55 8.40 7.74 1nvjC1 ALA 107 HA -0.18 0.06 0.24 -0.75 4.34 3.71 1nvjC1 ALA 107 HB3 -0.23 0.03 -0.15 -0.04 1.41 1.02 1nvjC1 PHE 108 H -0.06 0.58 -0.18 -0.55 8.34 8.13 1nvjC1 PHE 108 HA -0.10 0.02 0.37 -0.75 4.62 4.15 1nvjC1 PHE 108 HB2 -0.09 0.06 0.12 -0.04 3.15 3.20 1nvjC1 PHE 108 HB3 -0.08 -0.02 -0.04 -0.04 3.06 2.88 1nvjC1 PHE 108 HD2 -0.05 -0.03 -0.08 -0.04 7.28 7.08 1nvjC1 PHE 108 HE2 -0.02 -0.01 -0.02 -0.04 7.38 7.29 1nvjC1 PHE 108 HZ -0.01 0.01 -0.00 -0.04 7.32 7.27 1nvjC1 GLU 109 H -0.19 0.58 -0.11 -0.55 8.60 8.33 1nvjC1 GLU 109 HA -0.20 -0.00 0.36 -0.75 4.29 3.70 1nvjC1 GLU 109 HB2 -0.95 0.09 0.17 -0.04 2.09 1.36 1nvjC1 GLU 109 HB3 -0.91 -0.02 -0.06 -0.04 1.99 0.96 1nvjC1 GLU 109 HG2 -0.08 0.09 0.06 -0.04 2.34 2.37 1nvjC1 GLU 109 HG3 0.01 -0.04 -0.04 -0.04 2.34 2.24 1nvjC1 ALA 110 H -0.87 0.67 -0.06 -0.55 8.40 7.60 1nvjC1 ALA 110 HA -0.68 0.01 0.45 -0.75 4.34 3.36 1nvjC1 ALA 110 HB3 -0.22 0.02 0.02 -0.04 1.41 1.19 1nvjC1 GLY 111 H -0.17 0.59 -0.22 -0.55 8.43 8.08 1nvjC1 GLY 111 HA2 -0.04 -0.00 0.30 -0.51 4.01 3.76 1nvjC1 GLY 111 HA3 -0.06 0.09 0.21 -0.51 4.01 3.74 1nvjC1 GLN 112 H -0.05 0.52 -0.21 -0.55 8.47 8.17 1nvjC1 GLN 112 HA -0.08 -0.00 0.45 -0.75 4.36 3.97 1nvjC1 GLN 112 HB2 -0.02 0.14 0.14 -0.04 2.15 2.37 1nvjC1 GLN 112 HB3 -0.01 -0.07 0.00 -0.04 2.02 1.90 1nvjC1 GLN 112 HG2 -0.04 -0.06 0.00 -0.04 2.40 2.26 1nvjC1 GLN 112 HG3 0.02 0.11 0.06 -0.04 2.39 2.54 1nvjC1 GLN 112 HE21 -0.03 -0.03 -0.03 -0.04 6.97 6.84 1nvjC1 GLN 112 HE22 -0.03 -0.02 -0.02 -0.04 7.69 7.58 1nvjC1 PHE 113 H 0.09 0.61 -0.07 -0.55 8.34 8.42 1nvjC1 PHE 113 HA 0.10 -0.02 0.44 -0.75 4.62 4.39 1nvjC1 PHE 113 HB2 0.25 0.00 0.08 -0.04 3.15 3.44 1nvjC1 PHE 113 HB3 0.13 0.09 0.18 -0.04 3.06 3.42 1nvjC1 PHE 113 HD2 0.29 0.02 -0.10 -0.04 7.28 7.45 1nvjC1 PHE 113 HE2 0.19 0.05 -0.06 -0.04 7.38 7.52 1nvjC1 PHE 113 HZ 0.27 -0.00 -0.07 -0.04 7.32 7.48 1nvjC1 ILE 114 H 0.18 0.69 -0.16 -0.55 8.25 8.41 1nvjC1 ILE 114 HA 0.04 0.00 0.24 -0.75 4.18 3.71 1nvjC1 ILE 114 HB 0.06 0.10 0.09 -0.04 1.89 2.09 1nvjC1 ILE 114 HG12 0.23 -0.04 -0.14 -0.04 1.49 1.49 1nvjC1 ILE 114 HG13 0.37 0.07 0.01 -0.04 1.21 1.62 1nvjC1 ILE 114 HG23 0.02 -0.02 -0.16 -0.04 0.93 0.73 1nvjC1 ILE 114 HD13 0.10 -0.01 -0.11 -0.04 0.88 0.82 1nvjC1 MET 115 H -0.03 0.52 -0.13 -0.55 8.47 8.28 1nvjC1 MET 115 HA -0.04 0.00 0.53 -0.75 4.52 4.27 1nvjC1 MET 115 HB2 -0.17 0.13 0.15 -0.04 2.15 2.22 1nvjC1 MET 115 HB3 -0.22 -0.04 -0.08 -0.04 2.03 1.65 1nvjC1 MET 115 HG2 -0.10 0.09 0.03 -0.04 2.63 2.60 1nvjC1 MET 115 HG3 -0.58 -0.05 -0.05 -0.04 2.56 1.84 1nvjC1 MET 115 HE3 -0.04 -0.01 -0.07 -0.04 2.10 1.94 1nvjC1 ASP 116 H -0.06 0.74 -0.07 -0.55 8.40 8.47 1nvjC1 ASP 116 HA -0.04 -0.02 0.33 -0.75 4.63 4.16 1nvjC1 ASP 116 HB2 -0.07 0.09 0.17 -0.04 2.71 2.86 1nvjC1 ASP 116 HB3 -0.04 -0.06 0.01 -0.04 2.70 2.57 1nvjC1 TYR 117 H -0.09 0.59 -0.18 -0.55 8.29 8.05 1nvjC1 TYR 117 HA -0.14 0.02 0.34 -0.75 4.56 4.02 1nvjC1 TYR 117 HB2 -0.72 0.00 0.11 -0.04 3.06 2.41 1nvjC1 TYR 117 HB3 -0.34 0.06 0.11 -0.04 2.98 2.77 1nvjC1 TYR 117 HD2 -0.39 -0.01 -0.01 -0.04 7.15 6.70 1nvjC1 TYR 117 HE2 0.10 0.00 -0.03 -0.04 6.85 6.88 1nvjC1 LEU 118 H -0.01 0.62 -0.07 -0.55 8.37 8.36 1nvjC1 LEU 118 HA -0.00 -0.03 0.44 -0.75 4.35 4.00 1nvjC1 LEU 118 HB2 0.04 -0.09 0.08 -0.04 1.64 1.63 1nvjC1 LEU 118 HB3 -0.01 0.15 0.17 -0.04 1.64 1.90 1nvjC1 LEU 118 HG 0.02 0.11 0.11 -0.04 1.64 1.84 1nvjC1 LEU 118 HD13 0.03 -0.01 -0.31 -0.04 0.93 0.60 1nvjC1 LEU 118 HD23 0.05 -0.02 -0.09 -0.04 0.89 0.78 1nvjC1 LYS 119 H 0.03 0.54 -0.24 -0.55 8.42 8.19 1nvjC1 LYS 119 HA 0.06 0.04 0.39 -0.75 4.32 4.06 1nvjC1 LYS 119 HB2 0.02 0.12 0.10 -0.04 1.87 2.07 1nvjC1 LYS 119 HB3 0.04 -0.06 0.02 -0.04 1.79 1.76 1nvjC1 LYS 119 HG2 0.02 0.13 0.05 -0.04 1.46 1.61 1nvjC1 LYS 119 HG3 0.02 -0.08 -0.04 -0.04 1.46 1.32 1nvjC1 LYS 119 HD2 0.04 0.02 -0.09 -0.04 1.69 1.62 1nvjC1 LYS 119 HD3 0.08 -0.07 -0.06 -0.04 1.68 1.59 1nvjC1 LYS 119 HE2 0.07 -0.02 -0.03 -0.04 2.99 2.97 1nvjC1 LYS 119 HE3 0.07 0.05 0.02 -0.04 2.99 3.09 1nvjC1 THR 120 H 0.07 0.32 -0.20 -0.55 8.28 7.92 1nvjC1 THR 120 HA 0.06 0.14 0.80 -0.75 4.39 4.64 1nvjC1 THR 120 HB 0.03 -0.07 0.10 -0.04 4.32 4.35 1nvjC1 THR 120 HG23 0.02 0.00 -0.01 -0.04 1.22 1.19 1nvjC1 ARG 121 H 0.11 0.21 -0.12 -0.55 8.46 8.11 1nvjC1 ARG 121 HA 0.10 0.16 0.96 -0.75 4.34 4.80 1nvjC1 ARG 121 HB2 0.21 0.08 -0.02 -0.04 1.90 2.12 1nvjC1 ARG 121 HB3 0.18 -0.10 0.04 -0.04 1.80 1.89 1nvjC1 ARG 121 HG2 0.19 -0.04 -0.26 -0.04 1.67 1.51 1nvjC1 ARG 121 HG3 0.36 -0.08 -0.06 -0.04 1.67 1.86 1nvjC1 ARG 121 HD2 0.10 -0.06 -0.01 -0.04 3.22 3.21 1nvjC1 ARG 121 HD3 0.07 0.33 -0.21 -0.04 3.22 3.38 1nvjC1 ALA 122 H 0.10 0.42 0.16 -0.55 8.40 8.53 1nvjC1 ALA 122 HA 0.00 0.06 0.60 -0.75 4.34 4.25 1nvjC1 ALA 122 HB3 0.09 0.01 0.07 -0.04 1.41 1.54 1nvjC1 PRO 123 HA 0.21 0.17 0.44 -0.51 4.44 4.75 1nvjC1 PRO 123 HB2 0.25 -0.21 0.20 -0.04 2.28 2.48 1nvjC1 PRO 123 HB3 0.25 0.06 0.07 -0.04 2.02 2.36 1nvjC1 PRO 123 HG2 -0.04 -0.11 -0.04 -0.04 2.03 1.79 1nvjC1 PRO 123 HG3 0.03 0.09 0.05 -0.04 2.03 2.16 1nvjC1 PRO 123 HD2 -0.18 -0.01 0.20 -0.04 3.68 3.65 1nvjC1 PRO 123 HD3 -0.04 0.19 0.28 -0.04 3.65 4.04 1nvjC1 PHE 124 H 0.28 0.61 0.33 -0.55 8.34 9.00 1nvjC1 PHE 124 HA -0.19 0.24 0.71 -0.75 4.62 4.63 1nvjC1 PHE 124 HB2 -0.05 0.05 0.02 -0.04 3.15 3.13 1nvjC1 PHE 124 HB3 -0.10 -0.03 0.02 -0.04 3.06 2.92 1nvjC1 PHE 124 HD2 -0.17 0.10 -0.16 -0.04 7.28 7.00 1nvjC1 PHE 124 HE2 -0.19 -0.05 -0.18 -0.04 7.38 6.92 1nvjC1 PHE 124 HZ -0.15 -0.06 -0.14 -0.04 7.32 6.93 1nvjC1 TRP 125 H -0.44 0.46 0.23 -0.55 7.97 7.68 1nvjC1 TRP 125 HA 0.10 0.13 0.52 -0.75 4.62 4.61 1nvjC1 TRP 125 HB2 0.04 0.02 0.09 -0.04 3.23 3.34 1nvjC1 TRP 125 HB3 0.06 0.11 -0.10 -0.04 3.23 3.25 1nvjC1 TRP 125 HD1 0.03 0.23 -0.38 -0.04 7.22 7.05 1nvjC1 TRP 125 HE1 0.00 0.06 -0.11 -0.04 10.20 10.11 1nvjC1 TRP 125 HE3 0.04 0.04 -0.58 -0.04 7.59 7.05 1nvjC1 TRP 125 HZ2 -0.05 0.02 -0.12 -0.04 7.44 7.24 1nvjC1 TRP 125 HZ3 0.00 -0.04 -0.27 -0.04 7.13 6.79 1nvjC1 TRP 125 HH2 -0.10 0.02 -0.42 -0.04 7.19 6.65 1nvjC1 LYS 126 H 0.24 0.14 0.14 -0.55 8.42 8.40 1nvjC1 LYS 126 HA 0.04 0.20 0.70 -0.75 4.32 4.51 1nvjC1 LYS 126 HB2 0.12 -0.02 0.11 -0.04 1.87 2.03 1nvjC1 LYS 126 HB3 0.06 0.03 0.01 -0.04 1.79 1.85 1nvjC1 LYS 126 HG2 0.03 -0.02 0.01 -0.04 1.46 1.43 1nvjC1 LYS 126 HG3 0.07 -0.04 -0.03 -0.04 1.46 1.42 1nvjC1 LYS 126 HD2 0.05 0.06 0.02 -0.04 1.69 1.79 1nvjC1 LYS 126 HD3 0.08 -0.02 0.04 -0.04 1.68 1.73 1nvjC1 LYS 126 HE2 0.05 -0.04 0.02 -0.04 2.99 2.98 1nvjC1 LYS 126 HE3 0.02 0.00 0.07 -0.04 2.99 3.04 1nvjC1 ARG 127 H 0.04 0.56 0.35 -0.55 8.46 8.85 1nvjC1 ARG 127 HA 0.22 0.05 0.21 -0.75 4.34 4.06 1nvjC1 ARG 127 HB2 0.02 0.02 0.10 -0.04 1.90 2.00 1nvjC1 ARG 127 HB3 0.03 -0.07 0.22 -0.04 1.80 1.94 1nvjC1 ARG 127 HG2 0.07 -0.05 -0.21 -0.04 1.67 1.43 1nvjC1 ARG 127 HG3 0.12 0.10 -0.03 -0.04 1.67 1.82 1nvjC1 ARG 127 HD2 0.03 -0.02 -0.03 -0.04 3.22 3.16 1nvjC1 ARG 127 HD3 0.02 -0.03 -0.02 -0.04 3.22 3.15 1nvjC1 GLU 128 H 0.27 0.29 0.21 -0.55 8.60 8.83 1nvjC1 GLU 128 HA 0.07 0.15 0.01 -0.75 4.29 3.76 1nvjC1 GLU 128 HB2 0.07 0.08 0.11 -0.04 2.09 2.31 1nvjC1 GLU 128 HB3 0.02 -0.02 0.09 -0.04 1.99 2.04 1nvjC1 GLU 128 HG2 0.04 0.03 0.14 -0.04 2.34 2.51 1nvjC1 GLU 128 HG3 0.04 0.02 0.05 -0.04 2.34 2.41