============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 34 0.840 11.086 17.302 37.521 -99.200 -91.000 TRP 37 1.040 9.610 25.404 48.153 -99.200 -91.000 TRP6 37 1.020 10.355 25.321 50.392 -99.200 -91.000 HIS 44 0.900 -7.647 20.411 58.087 -99.200 -91.000 PHE 46 1.000 -1.889 21.283 53.482 -99.200 -91.000 PHE 64 1.000 4.985 33.636 49.417 -99.200 -91.000 TYR 88 0.840 4.971 29.414 54.131 -99.200 -91.000 PHE 89 1.000 3.362 20.610 55.787 -99.200 -91.000 TRP 93 1.040 9.758 12.666 40.487 -99.200 -91.000 TRP6 93 1.020 7.907 11.304 40.852 -99.200 -91.000 TYR 94 0.840 13.819 12.356 47.173 -99.200 -91.000 HIS 97 0.900 9.752 8.079 47.200 -99.200 -91.000 TRP 98 1.040 5.502 13.716 43.955 -99.200 -91.000 TRP6 98 1.020 6.684 15.696 43.544 -99.200 -91.000 PHE 100 1.000 4.018 16.087 50.347 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a6vM1 GLN 1 HA -0.04 -0.03 0.16 -0.75 4.36 3.70 1a6vM1 GLN 1 HB2 -0.05 0.00 0.11 -0.04 2.15 2.18 1a6vM1 GLN 1 HB3 0.09 -0.01 0.00 -0.04 2.02 2.07 1a6vM1 GLN 1 HG2 0.07 0.00 0.02 -0.04 2.40 2.46 1a6vM1 GLN 1 HG3 0.01 -0.01 0.03 -0.04 2.39 2.38 1a6vM1 GLN 1 HE21 -0.03 -0.02 0.07 -0.04 6.97 6.95 1a6vM1 GLN 1 HE22 -0.08 0.02 0.09 -0.04 7.69 7.68 1a6vM1 ALA 2 H -0.15 0.65 0.10 -0.55 8.40 8.46 1a6vM1 ALA 2 HA -0.20 -0.03 0.43 -0.75 4.34 3.79 1a6vM1 ALA 2 HB3 -0.79 0.00 -0.04 -0.04 1.41 0.55 1a6vM1 VAL 3 H -0.07 0.06 0.07 -0.55 8.24 7.75 1a6vM1 VAL 3 HA -0.02 0.17 0.70 -0.75 4.13 4.22 1a6vM1 VAL 3 HB -0.01 -0.08 0.21 -0.04 2.12 2.20 1a6vM1 VAL 3 HG13 0.01 0.02 -0.05 -0.04 0.97 0.90 1a6vM1 VAL 3 HG23 -0.03 0.03 -0.14 -0.04 0.95 0.77 1a6vM1 VAL 4 H 0.02 0.23 0.00 -0.55 8.24 7.95 1a6vM1 VAL 4 HA 0.06 0.25 0.59 -0.75 4.13 4.28 1a6vM1 VAL 4 HB 0.08 0.07 -0.30 -0.04 2.12 1.94 1a6vM1 VAL 4 HG13 0.05 -0.01 -0.23 -0.04 0.97 0.73 1a6vM1 VAL 4 HG23 0.12 0.03 -0.21 -0.04 0.95 0.85 1a6vM1 THR 5 H 0.06 0.56 0.37 -0.55 8.28 8.72 1a6vM1 THR 5 HA 0.06 0.13 1.06 -0.75 4.39 4.89 1a6vM1 THR 5 HB 0.05 -0.05 0.09 -0.04 4.32 4.37 1a6vM1 THR 5 HG23 0.04 -0.00 -0.08 -0.04 1.22 1.14 1a6vM1 GLN 6 H 0.07 0.25 0.22 -0.55 8.47 8.46 1a6vM1 GLN 6 HA 0.10 0.29 0.95 -0.75 4.36 4.95 1a6vM1 GLN 6 HB2 0.08 0.03 -0.14 -0.04 2.15 2.08 1a6vM1 GLN 6 HB3 0.14 0.09 0.04 -0.04 2.02 2.25 1a6vM1 GLN 6 HG2 0.07 0.19 0.07 -0.04 2.40 2.70 1a6vM1 GLN 6 HG3 0.07 -0.16 -0.27 -0.04 2.39 1.99 1a6vM1 GLN 6 HE21 0.19 0.40 0.21 -0.04 6.97 7.73 1a6vM1 GLN 6 HE22 0.27 0.07 -0.02 -0.04 7.69 7.97 1a6vM1 GLU 7 H 0.10 0.10 0.15 -0.55 8.60 8.39 1a6vM1 GLU 7 HA 0.05 -0.00 0.43 -0.75 4.29 4.01 1a6vM1 GLU 7 HB2 0.06 -0.01 0.08 -0.04 2.09 2.18 1a6vM1 GLU 7 HB3 0.04 0.12 0.01 -0.04 1.99 2.13 1a6vM1 GLU 7 HG2 0.04 0.06 0.08 -0.04 2.34 2.48 1a6vM1 GLU 7 HG3 0.05 -0.00 0.07 -0.04 2.34 2.42 1a6vM1 SER 8 H 0.03 0.05 0.25 -0.55 8.46 8.26 1a6vM1 SER 8 HA 0.03 0.17 0.49 -0.75 4.49 4.42 1a6vM1 SER 8 HB2 0.02 -0.08 0.23 -0.04 3.95 4.09 1a6vM1 SER 8 HB3 0.02 0.01 0.05 -0.04 3.93 3.97 1a6vM1 ALA 9 H 0.02 0.15 0.11 -0.55 8.40 8.13 1a6vM1 ALA 9 HA 0.03 0.32 0.84 -0.75 4.34 4.77 1a6vM1 ALA 9 HB3 0.02 -0.01 0.02 -0.04 1.41 1.40 1a6vM1 LEU 10 H 0.02 0.70 0.40 -0.55 8.37 8.95 1a6vM1 LEU 10 HA 0.01 0.06 0.56 -0.75 4.35 4.23 1a6vM1 LEU 10 HB2 0.00 0.00 -0.03 -0.04 1.64 1.58 1a6vM1 LEU 10 HB3 -0.01 -0.04 0.08 -0.04 1.64 1.63 1a6vM1 LEU 10 HG 0.02 -0.00 -0.43 -0.04 1.64 1.19 1a6vM1 LEU 10 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.82 1a6vM1 LEU 10 HD23 0.01 0.02 0.15 -0.04 0.89 1.03 1a6vM1 THR 11 H -0.00 0.21 0.09 -0.55 8.28 8.03 1a6vM1 THR 11 HA 0.01 0.22 0.90 -0.75 4.39 4.77 1a6vM1 THR 11 HB 0.01 0.02 0.10 -0.04 4.32 4.41 1a6vM1 THR 11 HG23 0.01 -0.02 -0.10 -0.04 1.22 1.06 1a6vM1 THR 12 H -0.01 0.22 0.11 -0.55 8.28 8.05 1a6vM1 THR 12 HA -0.02 0.13 0.67 -0.75 4.39 4.42 1a6vM1 THR 12 HB -0.04 -0.05 -0.09 -0.04 4.32 4.10 1a6vM1 THR 12 HG23 -0.02 0.00 -0.30 -0.04 1.22 0.86 1a6vM1 SER 13 H -0.02 0.17 0.15 -0.55 8.46 8.21 1a6vM1 SER 13 HA -0.01 0.23 0.73 -0.75 4.49 4.69 1a6vM1 SER 13 HB2 -0.01 0.11 0.10 -0.04 3.95 4.11 1a6vM1 SER 13 HB3 -0.01 -0.04 -0.14 -0.04 3.93 3.71 1a6vM1 PRO 14 HA -0.02 0.26 0.44 -0.51 4.44 4.61 1a6vM1 PRO 14 HB2 -0.01 0.01 0.09 -0.04 2.28 2.34 1a6vM1 PRO 14 HB3 -0.01 -0.04 0.13 -0.04 2.02 2.07 1a6vM1 PRO 14 HG2 -0.00 0.03 0.11 -0.04 2.03 2.13 1a6vM1 PRO 14 HG3 -0.00 -0.11 0.15 -0.04 2.03 2.02 1a6vM1 PRO 14 HD2 -0.01 0.10 0.18 -0.04 3.68 3.91 1a6vM1 PRO 14 HD3 -0.00 0.26 0.11 -0.04 3.65 3.97 1a6vM1 GLY 15 H -0.03 0.20 -0.12 -0.55 8.43 7.94 1a6vM1 GLY 15 HA2 -0.03 -0.02 0.30 -0.51 4.01 3.75 1a6vM1 GLY 15 HA3 -0.02 0.11 0.48 -0.51 4.01 4.06 1a6vM1 GLU 16 H -0.03 0.90 -0.35 -0.55 8.60 8.58 1a6vM1 GLU 16 HA -0.04 0.04 0.56 -0.75 4.29 4.09 1a6vM1 GLU 16 HB2 -0.03 -0.04 0.23 -0.04 2.09 2.20 1a6vM1 GLU 16 HB3 -0.04 0.06 -0.00 -0.04 1.99 1.97 1a6vM1 GLU 16 HG2 -0.02 0.01 0.05 -0.04 2.34 2.34 1a6vM1 GLU 16 HG3 -0.02 0.07 0.00 -0.04 2.34 2.35 1a6vM1 THR 17 H -0.05 0.15 0.25 -0.55 8.28 8.07 1a6vM1 THR 17 HA -0.10 0.13 0.83 -0.75 4.39 4.48 1a6vM1 THR 17 HB -0.06 -0.01 0.15 -0.04 4.32 4.36 1a6vM1 THR 17 HG23 -0.08 -0.01 -0.17 -0.04 1.22 0.92 1a6vM1 VAL 18 H -0.14 0.46 0.31 -0.55 8.24 8.32 1a6vM1 VAL 18 HA -0.08 0.11 0.74 -0.75 4.13 4.15 1a6vM1 VAL 18 HB -0.08 0.04 -0.18 -0.04 2.12 1.86 1a6vM1 VAL 18 HG13 -0.16 0.01 0.03 -0.04 0.97 0.82 1a6vM1 VAL 18 HG23 -0.09 -0.00 -0.18 -0.04 0.95 0.64 1a6vM1 THR 19 H -0.08 0.23 0.15 -0.55 8.28 8.04 1a6vM1 THR 19 HA -0.16 0.35 1.19 -0.75 4.39 5.01 1a6vM1 THR 19 HB -0.05 -0.03 -0.02 -0.04 4.32 4.18 1a6vM1 THR 19 HG23 -0.06 -0.00 -0.24 -0.04 1.22 0.87 1a6vM1 LEU 20 H -0.22 0.60 0.32 -0.55 8.37 8.52 1a6vM1 LEU 20 HA 0.02 0.09 0.79 -0.75 4.35 4.49 1a6vM1 LEU 20 HB2 -0.31 0.06 0.14 -0.04 1.64 1.48 1a6vM1 LEU 20 HB3 0.13 0.04 0.01 -0.04 1.64 1.78 1a6vM1 LEU 20 HG 0.01 0.02 -0.05 -0.04 1.64 1.58 1a6vM1 LEU 20 HD13 -0.17 0.02 -0.35 -0.04 0.93 0.40 1a6vM1 LEU 20 HD23 -0.15 0.02 -0.08 -0.04 0.89 0.64 1a6vM1 THR 21 H 0.17 0.12 0.22 -0.55 8.28 8.24 1a6vM1 THR 21 HA 0.31 0.39 1.03 -0.75 4.39 5.37 1a6vM1 THR 21 HB 0.13 0.04 0.06 -0.04 4.32 4.52 1a6vM1 THR 21 HG23 0.06 0.02 -0.26 -0.04 1.22 1.00 1a6vM1 CYS 22 H 0.23 0.45 0.21 -0.55 8.50 8.85 1a6vM1 CYS 22 HA 0.08 0.21 0.76 -0.75 4.58 4.87 1a6vM1 CYS 22 HB2 -0.17 0.03 -0.25 -0.04 2.97 2.53 1a6vM1 CYS 22 HB3 0.08 -0.02 0.11 -0.04 2.97 3.10 1a6vM1 ARG 23 H 0.07 0.59 0.29 -0.55 8.46 8.87 1a6vM1 ARG 23 HA 0.07 0.14 1.05 -0.75 4.34 4.85 1a6vM1 ARG 23 HB2 0.05 0.07 0.07 -0.04 1.90 2.05 1a6vM1 ARG 23 HB3 0.07 -0.05 -0.02 -0.04 1.80 1.75 1a6vM1 ARG 23 HG2 0.06 0.03 0.06 -0.04 1.67 1.78 1a6vM1 ARG 23 HG3 0.05 0.04 -0.16 -0.04 1.67 1.55 1a6vM1 ARG 23 HD2 0.05 -0.03 -0.06 -0.04 3.22 3.13 1a6vM1 ARG 23 HD3 0.04 0.00 -0.07 -0.04 3.22 3.15 1a6vM1 SER 24 H 0.07 0.28 0.23 -0.55 8.46 8.49 1a6vM1 SER 24 HA 0.10 0.10 0.75 -0.75 4.49 4.68 1a6vM1 SER 24 HB2 0.22 -0.02 -0.03 -0.04 3.95 4.08 1a6vM1 SER 24 HB3 0.11 0.38 0.11 -0.04 3.93 4.49 1a6vM1 SER 25 H 0.01 0.16 0.10 -0.55 8.46 8.18 1a6vM1 SER 25 HA 0.02 0.09 0.41 -0.75 4.49 4.25 1a6vM1 SER 25 HB2 -0.01 0.05 0.15 -0.04 3.95 4.10 1a6vM1 SER 25 HB3 -0.01 0.29 0.26 -0.04 3.93 4.44 1a6vM1 THR 26 H 0.03 -0.02 -0.57 -0.55 8.28 7.16 1a6vM1 THR 26 HA 0.00 0.19 0.78 -0.75 4.39 4.61 1a6vM1 THR 26 HB -0.01 0.04 0.13 -0.04 4.32 4.44 1a6vM1 THR 26 HG23 -0.08 -0.01 -0.03 -0.04 1.22 1.06 1a6vM1 GLY 27 H 0.03 0.31 -0.16 -0.55 8.43 8.06 1a6vM1 GLY 27 HA2 0.02 -0.02 0.30 -0.51 4.01 3.81 1a6vM1 GLY 27 HA3 0.03 0.23 0.90 -0.51 4.01 4.65 1a6vM1 ALA 28 H 0.02 0.08 0.16 -0.55 8.40 8.11 1a6vM1 ALA 28 HA 0.03 0.19 0.56 -0.75 4.34 4.37 1a6vM1 ALA 28 HB3 0.02 0.01 0.12 -0.04 1.41 1.51 1a6vM1 VAL 29 H 0.04 0.56 0.33 -0.55 8.24 8.62 1a6vM1 VAL 29 HA 0.00 0.03 0.49 -0.75 4.13 3.90 1a6vM1 VAL 29 HB 0.05 -0.03 -0.08 -0.04 2.12 2.02 1a6vM1 VAL 29 HG13 0.02 -0.02 -0.09 -0.04 0.97 0.84 1a6vM1 VAL 29 HG23 0.06 0.07 0.24 -0.04 0.95 1.28 1a6vM1 THR 30 H -0.04 0.18 0.22 -0.55 8.28 8.10 1a6vM1 THR 30 HA -0.02 0.24 0.63 -0.75 4.39 4.49 1a6vM1 THR 30 HB -0.03 -0.03 0.15 -0.04 4.32 4.37 1a6vM1 THR 30 HG23 -0.01 0.10 -0.24 -0.04 1.22 1.03 1a6vM1 THR 31 H -0.07 0.27 0.13 -0.55 8.28 8.06 1a6vM1 THR 31 HA -0.16 0.04 0.36 -0.75 4.39 3.87 1a6vM1 THR 31 HB -0.20 0.06 0.12 -0.04 4.32 4.26 1a6vM1 THR 31 HG23 -0.05 0.03 0.04 -0.04 1.22 1.19 1a6vM1 SER 32 H -0.12 0.06 -0.54 -0.55 8.46 7.32 1a6vM1 SER 32 HA -0.15 0.11 0.39 -0.75 4.49 4.09 1a6vM1 SER 32 HB2 -0.04 -0.02 -0.02 -0.04 3.95 3.82 1a6vM1 SER 32 HB3 0.02 0.06 0.02 -0.04 3.93 3.99 1a6vM1 ASN 33 H -0.12 0.37 -0.36 -0.55 8.53 7.88 1a6vM1 ASN 33 HA -0.05 0.37 0.82 -0.75 4.76 5.14 1a6vM1 ASN 33 HB2 -0.07 0.08 0.08 -0.04 2.88 2.93 1a6vM1 ASN 33 HB3 -0.16 -0.11 0.14 -0.04 2.79 2.62 1a6vM1 ASN 33 HD21 -0.26 0.02 -0.05 -0.04 7.03 6.70 1a6vM1 ASN 33 HD22 -0.65 0.34 0.02 -0.04 7.74 7.40 1a6vM1 TYR 34 H -0.25 0.36 -0.22 -0.55 8.29 7.63 1a6vM1 TYR 34 HA 0.07 -0.01 0.31 -0.75 4.56 4.17 1a6vM1 TYR 34 HB2 0.03 0.06 -0.26 -0.04 3.06 2.86 1a6vM1 TYR 34 HB3 0.11 -0.08 0.15 -0.04 2.98 3.12 1a6vM1 TYR 34 HD2 0.03 -0.03 -0.17 -0.04 7.15 6.94 1a6vM1 TYR 34 HE2 0.03 0.02 0.02 -0.04 6.85 6.88 1a6vM1 ALA 35 H 0.08 0.03 -0.19 -0.55 8.40 7.78 1a6vM1 ALA 35 HA 0.11 0.31 0.59 -0.75 4.34 4.60 1a6vM1 ALA 35 HB3 0.07 -0.00 0.00 -0.04 1.41 1.45 1a6vM1 ASN 36 H -0.00 0.68 0.48 -0.55 8.53 9.14 1a6vM1 ASN 36 HA 0.13 0.31 0.95 -0.75 4.76 5.39 1a6vM1 ASN 36 HB2 -0.10 0.02 0.18 -0.04 2.88 2.94 1a6vM1 ASN 36 HB3 -0.08 -0.00 -0.02 -0.04 2.79 2.65 1a6vM1 ASN 36 HD21 0.14 -0.16 0.03 -0.04 7.03 6.99 1a6vM1 ASN 36 HD22 0.26 0.31 -0.04 -0.04 7.74 8.22 1a6vM1 TRP 37 H 0.29 0.67 0.37 -0.55 7.97 8.75 1a6vM1 TRP 37 HA 0.18 0.28 0.92 -0.75 4.62 5.25 1a6vM1 TRP 37 HB2 0.12 -0.10 0.08 -0.04 3.23 3.29 1a6vM1 TRP 37 HB3 0.19 0.03 -0.08 -0.04 3.23 3.33 1a6vM1 TRP 37 HD1 0.10 0.02 -0.37 -0.04 7.22 6.93 1a6vM1 TRP 37 HE1 0.08 -0.00 -0.28 -0.04 10.20 9.95 1a6vM1 TRP 37 HE3 0.21 0.05 -0.26 -0.04 7.59 7.54 1a6vM1 TRP 37 HZ2 0.07 0.03 -0.62 -0.04 7.44 6.87 1a6vM1 TRP 37 HZ3 0.11 0.03 -0.25 -0.04 7.13 6.98 1a6vM1 TRP 37 HH2 0.06 -0.02 -0.59 -0.04 7.19 6.60 1a6vM1 VAL 38 H 0.40 0.79 0.35 -0.55 8.24 9.23 1a6vM1 VAL 38 HA 0.22 0.17 0.98 -0.75 4.13 4.74 1a6vM1 VAL 38 HB 0.33 -0.02 0.02 -0.04 2.12 2.41 1a6vM1 VAL 38 HG13 0.33 0.04 -0.17 -0.04 0.97 1.13 1a6vM1 VAL 38 HG23 0.11 -0.03 -0.22 -0.04 0.95 0.76 1a6vM1 GLN 39 H 0.14 0.63 0.34 -0.55 8.47 9.02 1a6vM1 GLN 39 HA -0.18 0.22 0.98 -0.75 4.36 4.63 1a6vM1 GLN 39 HB2 -0.06 -0.04 -0.06 -0.04 2.15 1.94 1a6vM1 GLN 39 HB3 -0.08 -0.04 0.06 -0.04 2.02 1.92 1a6vM1 GLN 39 HG2 -0.32 0.02 -0.26 -0.04 2.40 1.80 1a6vM1 GLN 39 HG3 -0.87 0.03 -0.13 -0.04 2.39 1.38 1a6vM1 GLN 39 HE21 0.06 -0.02 -0.12 -0.04 6.97 6.85 1a6vM1 GLN 39 HE22 0.15 0.03 -0.17 -0.04 7.69 7.67 1a6vM1 GLU 40 H -0.26 0.66 0.31 -0.55 8.60 8.76 1a6vM1 GLU 40 HA -0.72 0.21 0.91 -0.75 4.29 3.94 1a6vM1 GLU 40 HB2 -0.76 -0.01 -0.06 -0.04 2.09 1.22 1a6vM1 GLU 40 HB3 -0.14 -0.04 0.16 -0.04 1.99 1.93 1a6vM1 GLU 40 HG2 -0.23 -0.04 -0.35 -0.04 2.34 1.69 1a6vM1 GLU 40 HG3 -0.65 -0.03 -0.13 -0.04 2.34 1.49 1a6vM1 LYS 41 H -0.24 0.87 0.29 -0.55 8.42 8.79 1a6vM1 LYS 41 HA -0.14 0.21 0.98 -0.75 4.32 4.62 1a6vM1 LYS 41 HB2 -0.09 -0.01 0.04 -0.04 1.87 1.77 1a6vM1 LYS 41 HB3 -0.08 0.05 0.12 -0.04 1.79 1.84 1a6vM1 LYS 41 HG2 -0.13 -0.06 -0.14 -0.04 1.46 1.08 1a6vM1 LYS 41 HG3 -0.07 -0.02 -0.04 -0.04 1.46 1.29 1a6vM1 LYS 41 HD2 -0.09 0.14 0.03 -0.04 1.69 1.73 1a6vM1 LYS 41 HD3 -0.14 -0.11 -0.22 -0.04 1.68 1.17 1a6vM1 LYS 41 HE2 0.00 -0.03 -0.04 -0.04 2.99 2.88 1a6vM1 LYS 41 HE3 -0.02 -0.12 -0.01 -0.04 2.99 2.80 1a6vM1 PRO 42 HA -0.08 -0.15 0.42 -0.51 4.44 4.13 1a6vM1 PRO 42 HB2 -0.06 0.04 0.10 -0.04 2.28 2.33 1a6vM1 PRO 42 HB3 -0.05 0.01 0.08 -0.04 2.02 2.02 1a6vM1 PRO 42 HG2 -0.04 0.08 0.12 -0.04 2.03 2.15 1a6vM1 PRO 42 HG3 -0.04 0.02 0.12 -0.04 2.03 2.09 1a6vM1 PRO 42 HD2 -0.07 0.18 0.30 -0.04 3.68 4.05 1a6vM1 PRO 42 HD3 -0.07 0.14 0.26 -0.04 3.65 3.94 1a6vM1 ASP 43 H -0.12 0.03 0.14 -0.55 8.40 7.90 1a6vM1 ASP 43 HA -0.33 -0.04 0.33 -0.75 4.63 3.84 1a6vM1 ASP 43 HB2 -0.13 0.19 -0.13 -0.04 2.71 2.60 1a6vM1 ASP 43 HB3 -0.22 0.02 0.22 -0.04 2.70 2.68 1a6vM1 HIS 44 H -0.14 -0.04 -0.01 -0.55 8.41 7.67 1a6vM1 HIS 44 HA -0.23 -0.04 0.22 -0.75 4.63 3.84 1a6vM1 HIS 44 HB2 0.14 0.01 0.12 -0.04 3.26 3.49 1a6vM1 HIS 44 HB3 0.06 -0.03 0.03 -0.04 3.20 3.23 1a6vM1 HIS 44 HD2 0.03 -0.01 -0.04 -0.04 6.97 6.91 1a6vM1 HIS 44 HE1 0.01 -0.00 -0.04 -0.04 7.75 7.68 1a6vM1 LEU 45 H -0.16 0.46 -0.08 -0.55 8.37 8.04 1a6vM1 LEU 45 HA 0.03 0.04 0.68 -0.75 4.35 4.35 1a6vM1 LEU 45 HB2 -0.07 0.23 -0.13 -0.04 1.64 1.63 1a6vM1 LEU 45 HB3 -0.05 -0.09 0.04 -0.04 1.64 1.50 1a6vM1 LEU 45 HG -0.01 -0.07 0.01 -0.04 1.64 1.52 1a6vM1 LEU 45 HD13 0.01 0.07 -0.03 -0.04 0.93 0.93 1a6vM1 LEU 45 HD23 -0.04 0.04 -0.04 -0.04 0.89 0.82 1a6vM1 PHE 46 H 0.19 0.23 0.07 -0.55 8.34 8.27 1a6vM1 PHE 46 HA 0.00 0.41 1.11 -0.75 4.62 5.39 1a6vM1 PHE 46 HB2 -0.03 -0.01 0.06 -0.04 3.15 3.13 1a6vM1 PHE 46 HB3 -0.03 -0.00 -0.13 -0.04 3.06 2.86 1a6vM1 PHE 46 HD2 -0.00 0.06 -0.19 -0.04 7.28 7.11 1a6vM1 PHE 46 HE2 -0.06 -0.01 -0.15 -0.04 7.38 7.12 1a6vM1 PHE 46 HZ -0.26 0.00 -0.10 -0.04 7.32 6.92 1a6vM1 THR 47 H 0.11 0.66 0.35 -0.55 8.28 8.85 1a6vM1 THR 47 HA 0.05 0.12 0.80 -0.75 4.39 4.61 1a6vM1 THR 47 HB -0.02 -0.06 -0.01 -0.04 4.32 4.19 1a6vM1 THR 47 HG23 -0.03 0.03 -0.15 -0.04 1.22 1.04 1a6vM1 GLY 48 H 0.03 0.20 0.15 -0.55 8.43 8.26 1a6vM1 GLY 48 HA2 0.09 0.09 0.78 -0.51 4.01 4.46 1a6vM1 GLY 48 HA3 0.03 0.01 0.30 -0.51 4.01 3.85 1a6vM1 LEU 49 H 0.14 0.57 0.39 -0.55 8.37 8.92 1a6vM1 LEU 49 HA -0.01 0.22 1.00 -0.75 4.35 4.81 1a6vM1 LEU 49 HB2 0.17 -0.01 -0.02 -0.04 1.64 1.73 1a6vM1 LEU 49 HB3 -0.08 -0.01 -0.08 -0.04 1.64 1.43 1a6vM1 LEU 49 HG 0.06 -0.03 -0.25 -0.04 1.64 1.37 1a6vM1 LEU 49 HD13 -0.01 -0.01 -0.20 -0.04 0.93 0.67 1a6vM1 LEU 49 HD23 -0.26 0.03 -0.21 -0.04 0.89 0.40 1a6vM1 ILE 50 H 0.23 0.35 0.33 -0.55 8.25 8.61 1a6vM1 ILE 50 HA 0.12 0.35 0.71 -0.75 4.18 4.61 1a6vM1 ILE 50 HB 0.33 -0.09 -0.09 -0.04 1.89 1.99 1a6vM1 ILE 50 HG12 0.10 -0.02 -0.32 -0.04 1.49 1.21 1a6vM1 ILE 50 HG13 0.10 0.24 -0.58 -0.04 1.21 0.93 1a6vM1 ILE 50 HG23 0.25 -0.01 -0.41 -0.04 0.93 0.72 1a6vM1 ILE 50 HD13 0.03 0.01 -0.47 -0.04 0.88 0.41 1a6vM1 GLY 51 H 0.12 0.67 0.21 -0.55 8.43 8.89 1a6vM1 GLY 51 HA2 0.14 0.16 0.65 -0.51 4.01 4.45 1a6vM1 GLY 51 HA3 0.09 0.04 0.24 -0.51 4.01 3.87 1a6vM1 GLY 52 H 0.21 0.30 -0.06 -0.55 8.43 8.34 1a6vM1 GLY 52 HA2 0.25 -0.01 0.31 -0.51 4.01 4.04 1a6vM1 GLY 52 HA3 0.16 0.09 0.39 -0.51 4.01 4.14 1a6vM1 THR 53 H 0.16 0.51 -0.39 -0.55 8.28 8.01 1a6vM1 THR 53 HA 0.17 0.03 0.27 -0.75 4.39 4.10 1a6vM1 THR 53 HB 0.04 0.16 0.20 -0.04 4.32 4.68 1a6vM1 THR 53 HG23 0.08 -0.00 -0.29 -0.04 1.22 0.96 1a6vM1 ASN 54 H 0.09 0.39 -0.37 -0.55 8.53 8.10 1a6vM1 ASN 54 HA 0.10 0.04 0.57 -0.75 4.76 4.71 1a6vM1 ASN 54 HB2 0.04 0.04 0.17 -0.04 2.88 3.09 1a6vM1 ASN 54 HB3 0.06 0.02 -0.37 -0.04 2.79 2.46 1a6vM1 ASN 54 HD21 0.02 -0.01 -0.01 -0.04 7.03 6.98 1a6vM1 ASN 54 HD22 0.03 -0.01 -0.05 -0.04 7.74 7.67 1a6vM1 ASN 55 H 0.10 0.55 0.03 -0.55 8.53 8.67 1a6vM1 ASN 55 HA 0.05 0.08 0.75 -0.75 4.76 4.90 1a6vM1 ASN 55 HB2 0.08 0.07 0.13 -0.04 2.88 3.12 1a6vM1 ASN 55 HB3 0.05 0.05 0.01 -0.04 2.79 2.86 1a6vM1 ASN 55 HD21 0.07 -0.02 0.06 -0.04 7.03 7.09 1a6vM1 ASN 55 HD22 0.09 -0.04 0.00 -0.04 7.74 7.75 1a6vM1 ARG 56 H 0.05 0.16 0.17 -0.55 8.46 8.29 1a6vM1 ARG 56 HA 0.06 0.18 0.60 -0.75 4.34 4.43 1a6vM1 ARG 56 HB2 0.05 -0.01 0.14 -0.04 1.90 2.04 1a6vM1 ARG 56 HB3 0.04 -0.07 0.01 -0.04 1.80 1.75 1a6vM1 ARG 56 HG2 0.05 0.12 -0.01 -0.04 1.67 1.79 1a6vM1 ARG 56 HG3 0.07 0.03 -0.02 -0.04 1.67 1.72 1a6vM1 ARG 56 HD2 0.05 -0.03 -0.02 -0.04 3.22 3.17 1a6vM1 ARG 56 HD3 0.07 0.05 -0.02 -0.04 3.22 3.28 1a6vM1 ALA 57 H 0.04 0.51 0.24 -0.55 8.40 8.64 1a6vM1 ALA 57 HA 0.02 0.05 0.55 -0.75 4.34 4.21 1a6vM1 ALA 57 HB3 0.02 -0.00 -0.03 -0.04 1.41 1.35 1a6vM1 PRO 58 HA 0.01 -0.01 0.48 -0.51 4.44 4.41 1a6vM1 PRO 58 HB2 0.01 0.02 0.06 -0.04 2.28 2.33 1a6vM1 PRO 58 HB3 0.01 0.01 0.11 -0.04 2.02 2.11 1a6vM1 PRO 58 HG2 0.01 0.01 0.08 -0.04 2.03 2.09 1a6vM1 PRO 58 HG3 0.01 0.07 0.07 -0.04 2.03 2.14 1a6vM1 PRO 58 HD2 0.01 0.08 0.18 -0.04 3.68 3.91 1a6vM1 PRO 58 HD3 0.02 0.21 0.27 -0.04 3.65 4.11 1a6vM1 GLY 59 H 0.01 0.12 0.12 -0.55 8.43 8.14 1a6vM1 GLY 59 HA2 0.01 -0.05 0.31 -0.51 4.01 3.76 1a6vM1 GLY 59 HA3 0.00 0.14 0.56 -0.51 4.01 4.20 1a6vM1 VAL 60 H 0.00 0.37 -0.29 -0.55 8.24 7.77 1a6vM1 VAL 60 HA -0.04 0.09 0.56 -0.75 4.13 3.99 1a6vM1 VAL 60 HB 0.01 -0.02 0.06 -0.04 2.12 2.13 1a6vM1 VAL 60 HG13 -0.20 0.00 -0.10 -0.04 0.97 0.63 1a6vM1 VAL 60 HG23 -0.05 0.07 0.07 -0.04 0.95 1.01 1a6vM1 PRO 61 HA 0.07 0.03 0.43 -0.51 4.44 4.46 1a6vM1 PRO 61 HB2 0.15 -0.08 0.01 -0.04 2.28 2.32 1a6vM1 PRO 61 HB3 0.08 0.05 0.10 -0.04 2.02 2.21 1a6vM1 PRO 61 HG2 0.31 -0.00 0.07 -0.04 2.03 2.37 1a6vM1 PRO 61 HG3 0.11 0.06 0.08 -0.04 2.03 2.24 1a6vM1 PRO 61 HD2 -0.01 0.08 0.21 -0.04 3.68 3.92 1a6vM1 PRO 61 HD3 0.03 0.33 0.28 -0.04 3.65 4.25 1a6vM1 ALA 62 H 0.06 0.14 0.19 -0.55 8.40 8.25 1a6vM1 ALA 62 HA 0.08 0.17 0.29 -0.75 4.34 4.13 1a6vM1 ALA 62 HB3 0.03 0.01 0.12 -0.04 1.41 1.53 1a6vM1 ARG 63 H 0.09 0.11 -0.83 -0.55 8.46 7.27 1a6vM1 ARG 63 HA -0.07 0.07 0.44 -0.75 4.34 4.02 1a6vM1 ARG 63 HB2 -0.12 0.11 -0.00 -0.04 1.90 1.85 1a6vM1 ARG 63 HB3 -0.02 -0.07 -0.04 -0.04 1.80 1.64 1a6vM1 ARG 63 HG2 0.09 0.10 -0.10 -0.04 1.67 1.71 1a6vM1 ARG 63 HG3 -0.52 -0.04 -0.31 -0.04 1.67 0.76 1a6vM1 ARG 63 HD2 -0.18 -0.07 -0.36 -0.04 3.22 2.57 1a6vM1 ARG 63 HD3 -0.04 0.02 -0.11 -0.04 3.22 3.05 1a6vM1 PHE 64 H 0.18 0.23 -0.46 -0.55 8.34 7.74 1a6vM1 PHE 64 HA -0.09 0.27 0.86 -0.75 4.62 4.90 1a6vM1 PHE 64 HB2 -0.01 0.04 -0.05 -0.04 3.15 3.09 1a6vM1 PHE 64 HB3 -0.05 -0.05 -0.15 -0.04 3.06 2.78 1a6vM1 PHE 64 HD2 -0.05 0.12 -0.11 -0.04 7.28 7.20 1a6vM1 PHE 64 HE2 -0.01 -0.02 -0.11 -0.04 7.38 7.19 1a6vM1 PHE 64 HZ 0.11 -0.01 -0.08 -0.04 7.32 7.29 1a6vM1 SER 65 H -0.06 0.46 0.26 -0.55 8.46 8.58 1a6vM1 SER 65 HA 0.03 0.08 0.65 -0.75 4.49 4.49 1a6vM1 SER 65 HB2 -0.00 0.04 0.11 -0.04 3.95 4.06 1a6vM1 SER 65 HB3 -0.01 0.13 -0.22 -0.04 3.93 3.80 1a6vM1 GLY 66 H 0.02 0.18 0.22 -0.55 8.43 8.30 1a6vM1 GLY 66 HA2 -0.10 0.35 0.96 -0.51 4.01 4.71 1a6vM1 GLY 66 HA3 0.07 0.16 0.44 -0.51 4.01 4.17 1a6vM1 SER 67 H 0.09 0.47 0.39 -0.55 8.46 8.86 1a6vM1 SER 67 HA 0.05 0.05 0.33 -0.75 4.49 4.16 1a6vM1 SER 67 HB2 0.02 -0.02 0.03 -0.04 3.95 3.94 1a6vM1 SER 67 HB3 0.01 0.16 -0.12 -0.04 3.93 3.94 1a6vM1 LEU 68 H 0.04 0.24 0.09 -0.55 8.37 8.20 1a6vM1 LEU 68 HA 0.08 0.30 0.82 -0.75 4.35 4.79 1a6vM1 LEU 68 HB2 0.03 -0.05 0.11 -0.04 1.64 1.69 1a6vM1 LEU 68 HB3 0.04 0.15 -0.07 -0.04 1.64 1.71 1a6vM1 LEU 68 HG 0.03 -0.05 -0.14 -0.04 1.64 1.44 1a6vM1 LEU 68 HD13 0.01 0.00 -0.25 -0.04 0.93 0.65 1a6vM1 LEU 68 HD23 0.08 0.01 -0.31 -0.04 0.89 0.62 1a6vM1 ILE 69 H 0.06 0.72 0.04 -0.55 8.25 8.52 1a6vM1 ILE 69 HA 0.02 0.11 0.74 -0.75 4.18 4.29 1a6vM1 ILE 69 HB 0.04 0.01 0.02 -0.04 1.89 1.91 1a6vM1 ILE 69 HG12 0.01 0.05 -0.08 -0.04 1.49 1.43 1a6vM1 ILE 69 HG13 0.02 -0.05 -0.39 -0.04 1.21 0.75 1a6vM1 ILE 69 HG23 0.02 -0.01 -0.10 -0.04 0.93 0.79 1a6vM1 ILE 69 HD13 -0.01 0.00 -0.15 -0.04 0.88 0.68 1a6vM1 GLY 70 H 0.02 0.22 -0.04 -0.55 8.43 8.08 1a6vM1 GLY 70 HA2 0.02 0.06 0.32 -0.51 4.01 3.90 1a6vM1 GLY 70 HA3 0.02 -0.00 0.37 -0.51 4.01 3.89 1a6vM1 ASN 71 H 0.03 0.14 0.27 -0.55 8.53 8.42 1a6vM1 ASN 71 HA 0.03 0.22 0.82 -0.75 4.76 5.07 1a6vM1 ASN 71 HB2 0.03 -0.07 0.22 -0.04 2.88 3.01 1a6vM1 ASN 71 HB3 0.02 0.00 0.06 -0.04 2.79 2.84 1a6vM1 ASN 71 HD21 0.03 0.03 -0.02 -0.04 7.03 7.02 1a6vM1 ASN 71 HD22 0.03 -0.02 -0.01 -0.04 7.74 7.69 1a6vM1 LYS 72 H 0.05 0.54 -0.02 -0.55 8.42 8.44 1a6vM1 LYS 72 HA 0.07 0.16 1.09 -0.75 4.32 4.89 1a6vM1 LYS 72 HB2 0.08 0.05 0.00 -0.04 1.87 1.97 1a6vM1 LYS 72 HB3 0.12 0.02 0.04 -0.04 1.79 1.92 1a6vM1 LYS 72 HG2 0.07 -0.02 -0.13 -0.04 1.46 1.34 1a6vM1 LYS 72 HG3 0.05 -0.12 -0.26 -0.04 1.46 1.09 1a6vM1 LYS 72 HD2 0.06 0.05 -0.05 -0.04 1.69 1.71 1a6vM1 LYS 72 HD3 0.07 -0.03 -0.09 -0.04 1.68 1.59 1a6vM1 LYS 72 HE2 0.04 -0.05 -0.05 -0.04 2.99 2.89 1a6vM1 LYS 72 HE3 0.04 0.01 -0.04 -0.04 2.99 2.96 1a6vM1 ALA 73 H 0.13 0.47 0.35 -0.55 8.40 8.81 1a6vM1 ALA 73 HA 0.19 0.24 0.80 -0.75 4.34 4.82 1a6vM1 ALA 73 HB3 0.20 -0.01 0.10 -0.04 1.41 1.66 1a6vM1 ALA 74 H 0.24 0.63 0.36 -0.55 8.40 9.09 1a6vM1 ALA 74 HA 0.21 0.29 0.87 -0.75 4.34 4.95 1a6vM1 ALA 74 HB3 0.03 -0.03 -0.14 -0.04 1.41 1.23 1a6vM1 LEU 75 H -0.50 0.51 0.25 -0.55 8.37 8.08 1a6vM1 LEU 75 HA -0.60 0.26 0.86 -0.75 4.35 4.12 1a6vM1 LEU 75 HB2 -2.13 0.02 -0.08 -0.04 1.64 -0.59 1a6vM1 LEU 75 HB3 -2.24 -0.05 0.02 -0.04 1.64 -0.68 1a6vM1 LEU 75 HG -0.67 -0.07 -0.11 -0.04 1.64 0.75 1a6vM1 LEU 75 HD13 -0.13 0.01 -0.40 -0.04 0.93 0.37 1a6vM1 LEU 75 HD23 -0.15 -0.00 -0.17 -0.04 0.89 0.52 1a6vM1 THR 76 H -0.23 0.80 0.30 -0.55 8.28 8.60 1a6vM1 THR 76 HA -0.22 0.25 1.11 -0.75 4.39 4.77 1a6vM1 THR 76 HB -0.13 0.04 0.03 -0.04 4.32 4.23 1a6vM1 THR 76 HG23 -0.12 -0.02 -0.19 -0.04 1.22 0.84 1a6vM1 ILE 77 H -0.25 0.70 0.32 -0.55 8.25 8.47 1a6vM1 ILE 77 HA -0.56 0.42 0.88 -0.75 4.18 4.17 1a6vM1 ILE 77 HB -0.30 -0.08 0.25 -0.04 1.89 1.72 1a6vM1 ILE 77 HG12 -1.03 0.05 -0.14 -0.04 1.49 0.34 1a6vM1 ILE 77 HG13 -0.44 -0.03 -0.39 -0.04 1.21 0.30 1a6vM1 ILE 77 HG23 -0.42 -0.04 -0.13 -0.04 0.93 0.30 1a6vM1 ILE 77 HD13 -0.40 -0.00 -0.11 -0.04 0.88 0.33 1a6vM1 THR 78 H -0.24 0.58 0.05 -0.55 8.28 8.12 1a6vM1 THR 78 HA -0.12 -0.02 0.50 -0.75 4.39 3.99 1a6vM1 THR 78 HB -0.12 0.07 0.20 -0.04 4.32 4.44 1a6vM1 THR 78 HG23 -0.06 -0.00 0.03 -0.04 1.22 1.15 1a6vM1 GLY 79 H -0.12 0.28 0.07 -0.55 8.43 8.11 1a6vM1 GLY 79 HA2 -0.07 0.07 -0.00 -0.51 4.01 3.50 1a6vM1 GLY 79 HA3 -0.07 0.15 0.75 -0.51 4.01 4.33 1a6vM1 ALA 80 H -0.12 0.30 0.06 -0.55 8.40 8.09 1a6vM1 ALA 80 HA -0.09 -0.07 0.29 -0.75 4.34 3.72 1a6vM1 ALA 80 HB3 -0.08 0.05 0.02 -0.04 1.41 1.36 1a6vM1 GLN 81 H 0.00 0.10 0.20 -0.55 8.47 8.23 1a6vM1 GLN 81 HA 0.00 0.15 0.75 -0.75 4.36 4.52 1a6vM1 GLN 81 HB2 0.01 0.20 0.14 -0.04 2.15 2.46 1a6vM1 GLN 81 HB3 0.04 -0.16 0.11 -0.04 2.02 1.97 1a6vM1 GLN 81 HG2 0.02 0.07 0.05 -0.04 2.40 2.50 1a6vM1 GLN 81 HG3 0.02 -0.10 0.07 -0.04 2.39 2.34 1a6vM1 GLN 81 HE21 0.00 0.05 0.05 -0.04 6.97 7.03 1a6vM1 GLN 81 HE22 0.01 -0.03 0.06 -0.04 7.69 7.69 1a6vM1 THR 82 H 0.01 0.23 0.18 -0.55 8.28 8.15 1a6vM1 THR 82 HA 0.02 0.10 0.39 -0.75 4.39 4.15 1a6vM1 THR 82 HB 0.01 0.04 0.21 -0.04 4.32 4.54 1a6vM1 THR 82 HG23 0.01 0.13 0.15 -0.04 1.22 1.47 1a6vM1 GLU 83 H 0.04 -0.09 -0.74 -0.55 8.60 7.26 1a6vM1 GLU 83 HA 0.03 0.17 0.60 -0.75 4.29 4.33 1a6vM1 GLU 83 HB2 0.03 0.02 0.05 -0.04 2.09 2.14 1a6vM1 GLU 83 HB3 0.05 -0.11 0.02 -0.04 1.99 1.91 1a6vM1 GLU 83 HG2 0.08 0.05 -0.32 -0.04 2.34 2.10 1a6vM1 GLU 83 HG3 0.04 0.03 -0.01 -0.04 2.34 2.36 1a6vM1 ASP 84 H 0.08 0.32 -0.09 -0.55 8.40 8.16 1a6vM1 ASP 84 HA 0.26 0.11 0.40 -0.75 4.63 4.64 1a6vM1 ASP 84 HB2 0.08 0.06 0.14 -0.04 2.71 2.95 1a6vM1 ASP 84 HB3 0.19 0.00 0.07 -0.04 2.70 2.92 1a6vM1 GLU 85 H 0.08 0.02 -1.07 -0.55 8.60 7.09 1a6vM1 GLU 85 HA 0.12 0.07 0.56 -0.75 4.29 4.29 1a6vM1 GLU 85 HB2 0.05 -0.18 0.04 -0.04 2.09 1.95 1a6vM1 GLU 85 HB3 0.04 0.32 0.04 -0.04 1.99 2.34 1a6vM1 GLU 85 HG2 0.01 -0.01 -0.09 -0.04 2.34 2.22 1a6vM1 GLU 85 HG3 0.03 0.13 0.09 -0.04 2.34 2.55 1a6vM1 ALA 86 H 0.11 0.37 0.38 -0.55 8.40 8.71 1a6vM1 ALA 86 HA -0.07 -0.01 0.48 -0.75 4.34 3.99 1a6vM1 ALA 86 HB3 -0.29 0.12 -0.11 -0.04 1.41 1.09 1a6vM1 ILE 87 H -0.20 0.48 0.34 -0.55 8.25 8.33 1a6vM1 ILE 87 HA -0.08 0.21 0.70 -0.75 4.18 4.25 1a6vM1 ILE 87 HB -0.15 -0.03 0.09 -0.04 1.89 1.76 1a6vM1 ILE 87 HG12 -0.06 0.01 -0.08 -0.04 1.49 1.32 1a6vM1 ILE 87 HG13 -0.07 -0.03 -0.01 -0.04 1.21 1.06 1a6vM1 ILE 87 HG23 -0.54 -0.00 -0.20 -0.04 0.93 0.15 1a6vM1 ILE 87 HD13 0.01 0.00 -0.03 -0.04 0.88 0.82 1a6vM1 TYR 88 H 0.02 0.43 0.27 -0.55 8.29 8.46 1a6vM1 TYR 88 HA 0.15 0.26 1.05 -0.75 4.56 5.26 1a6vM1 TYR 88 HB2 0.16 -0.00 0.13 -0.04 3.06 3.30 1a6vM1 TYR 88 HB3 0.37 -0.03 -0.08 -0.04 2.98 3.21 1a6vM1 TYR 88 HD2 0.13 0.05 -0.16 -0.04 7.15 7.14 1a6vM1 TYR 88 HE2 0.10 0.05 -0.08 -0.04 6.85 6.88 1a6vM1 PHE 89 H 0.43 0.71 0.30 -0.55 8.34 9.23 1a6vM1 PHE 89 HA 0.18 0.01 0.84 -0.75 4.62 4.89 1a6vM1 PHE 89 HB2 0.25 -0.01 0.04 -0.04 3.15 3.39 1a6vM1 PHE 89 HB3 0.26 0.08 -0.05 -0.04 3.06 3.31 1a6vM1 PHE 89 HD2 0.22 0.20 -0.13 -0.04 7.28 7.54 1a6vM1 PHE 89 HE2 0.10 0.04 -0.18 -0.04 7.38 7.30 1a6vM1 PHE 89 HZ 0.10 -0.00 -0.10 -0.04 7.32 7.28 1a6vM1 CYS 90 H 0.06 0.07 0.22 -0.55 8.50 8.30 1a6vM1 CYS 90 HA -0.63 0.40 1.09 -0.75 4.58 4.69 1a6vM1 CYS 90 HB2 -1.07 0.07 0.10 -0.04 2.97 2.03 1a6vM1 CYS 90 HB3 -2.01 -0.01 -0.05 -0.04 2.97 0.86 1a6vM1 ALA 91 H -0.30 0.63 0.34 -0.55 8.40 8.53 1a6vM1 ALA 91 HA -0.26 0.24 0.75 -0.75 4.34 4.31 1a6vM1 ALA 91 HB3 -0.43 -0.00 -0.08 -0.04 1.41 0.86 1a6vM1 LEU 92 H 0.10 0.64 0.32 -0.55 8.37 8.88 1a6vM1 LEU 92 HA 0.09 0.25 0.89 -0.75 4.35 4.83 1a6vM1 LEU 92 HB2 0.13 -0.00 0.06 -0.04 1.64 1.78 1a6vM1 LEU 92 HB3 -0.32 0.04 -0.01 -0.04 1.64 1.31 1a6vM1 LEU 92 HG -0.02 -0.06 -0.30 -0.04 1.64 1.22 1a6vM1 LEU 92 HD13 0.07 0.00 -0.16 -0.04 0.93 0.80 1a6vM1 LEU 92 HD23 -0.03 0.02 0.01 -0.04 0.89 0.85 1a6vM1 TRP 93 H -0.15 0.67 0.25 -0.55 7.97 8.19 1a6vM1 TRP 93 HA -0.93 0.25 0.78 -0.75 4.62 3.98 1a6vM1 TRP 93 HB2 -1.99 0.01 -0.07 -0.04 3.23 1.14 1a6vM1 TRP 93 HB3 -0.45 -0.01 -0.01 -0.04 3.23 2.72 1a6vM1 TRP 93 HD1 -0.11 0.25 -0.01 -0.04 7.22 7.31 1a6vM1 TRP 93 HE1 -0.19 0.05 -0.09 -0.04 10.20 9.93 1a6vM1 TRP 93 HE3 -2.58 0.04 -0.37 -0.04 7.59 4.64 1a6vM1 TRP 93 HZ2 -0.14 0.10 -0.23 -0.04 7.44 7.12 1a6vM1 TRP 93 HZ3 -0.19 0.02 -0.23 -0.04 7.13 6.69 1a6vM1 TRP 93 HH2 -0.07 0.10 -0.25 -0.04 7.19 6.93 1a6vM1 TYR 94 H -0.69 0.84 0.37 -0.55 8.29 8.26 1a6vM1 TYR 94 HA -0.36 0.26 1.08 -0.75 4.56 4.79 1a6vM1 TYR 94 HB2 0.01 0.01 0.10 -0.04 3.06 3.13 1a6vM1 TYR 94 HB3 -0.22 0.03 0.12 -0.04 2.98 2.86 1a6vM1 TYR 94 HD2 -0.08 0.07 -0.09 -0.04 7.15 7.01 1a6vM1 TYR 94 HE2 -0.03 -0.00 -0.10 -0.04 6.85 6.67 1a6vM1 SER 95 H -0.96 0.27 -0.17 -0.55 8.46 7.06 1a6vM1 SER 95 HA -0.34 0.04 0.32 -0.75 4.49 3.75 1a6vM1 SER 95 HB2 -0.18 -0.02 -0.08 -0.04 3.95 3.63 1a6vM1 SER 95 HB3 -0.26 0.26 -0.08 -0.04 3.93 3.81 1a6vM1 ASN 96 H -1.11 -0.28 -0.62 -0.55 8.53 5.97 1a6vM1 ASN 96 HA -0.30 0.07 0.43 -0.75 4.76 4.20 1a6vM1 ASN 96 HB2 -0.17 -0.04 0.15 -0.04 2.88 2.78 1a6vM1 ASN 96 HB3 -0.18 0.16 0.06 -0.04 2.79 2.78 1a6vM1 ASN 96 HD21 -0.32 0.01 -0.07 -0.04 7.03 6.61 1a6vM1 ASN 96 HD22 -0.21 -0.04 -0.06 -0.04 7.74 7.39 1a6vM1 HIS 97 H -1.39 -0.19 0.01 -0.55 8.41 6.29 1a6vM1 HIS 97 HA -0.15 0.13 0.47 -0.75 4.63 4.33 1a6vM1 HIS 97 HB2 0.01 0.03 0.15 -0.04 3.26 3.40 1a6vM1 HIS 97 HB3 -0.14 0.20 -0.27 -0.04 3.20 2.95 1a6vM1 HIS 97 HD2 -0.05 0.02 -0.06 -0.04 6.97 6.84 1a6vM1 HIS 97 HE1 -0.27 -0.01 -0.13 -0.04 7.75 7.30 1a6vM1 TRP 98 H 0.34 0.22 0.18 -0.55 7.97 8.17 1a6vM1 TRP 98 HA 0.10 0.30 0.84 -0.75 4.62 5.11 1a6vM1 TRP 98 HB2 0.07 -0.00 0.09 -0.04 3.23 3.34 1a6vM1 TRP 98 HB3 -0.25 0.01 -0.12 -0.04 3.23 2.83 1a6vM1 TRP 98 HD1 0.31 0.02 -0.06 -0.04 7.22 7.45 1a6vM1 TRP 98 HE1 -0.18 0.02 -0.11 -0.04 10.20 9.89 1a6vM1 TRP 98 HE3 -0.12 -0.02 -0.35 -0.04 7.59 7.06 1a6vM1 TRP 98 HZ2 -0.40 -0.01 -0.08 -0.04 7.44 6.90 1a6vM1 TRP 98 HZ3 -0.02 0.14 -0.27 -0.04 7.13 6.94 1a6vM1 TRP 98 HH2 -0.04 0.11 -0.01 -0.04 7.19 7.21 1a6vM1 VAL 99 H 0.17 0.51 0.32 -0.55 8.24 8.69 1a6vM1 VAL 99 HA 0.01 0.17 0.86 -0.75 4.13 4.42 1a6vM1 VAL 99 HB 0.15 -0.09 0.07 -0.04 2.12 2.21 1a6vM1 VAL 99 HG13 -0.01 0.07 0.01 -0.04 0.97 0.99 1a6vM1 VAL 99 HG23 -0.28 0.03 -0.14 -0.04 0.95 0.52 1a6vM1 PHE 100 H 0.29 0.21 0.18 -0.55 8.34 8.47 1a6vM1 PHE 100 HA 0.08 0.20 1.02 -0.75 4.62 5.16 1a6vM1 PHE 100 HB2 -0.01 -0.03 0.08 -0.04 3.15 3.15 1a6vM1 PHE 100 HB3 0.05 0.15 0.01 -0.04 3.06 3.23 1a6vM1 PHE 100 HD2 -0.03 0.03 -0.11 -0.04 7.28 7.13 1a6vM1 PHE 100 HE2 -0.13 0.01 -0.14 -0.04 7.38 7.08 1a6vM1 PHE 100 HZ -0.27 0.00 -0.11 -0.04 7.32 6.90 1a6vM1 GLY 101 H 0.21 0.53 0.29 -0.55 8.43 8.91 1a6vM1 GLY 101 HA2 0.13 0.29 0.54 -0.51 4.01 4.46 1a6vM1 GLY 101 HA3 0.13 -0.07 0.24 -0.51 4.01 3.79 1a6vM1 GLY 102 H 0.12 0.17 0.20 -0.55 8.43 8.38 1a6vM1 GLY 102 HA2 0.21 0.07 0.37 -0.51 4.01 4.14 1a6vM1 GLY 102 HA3 0.11 0.03 0.39 -0.51 4.01 4.03 1a6vM1 GLY 103 H 0.10 -0.15 -0.54 -0.55 8.43 7.29 1a6vM1 GLY 103 HA2 -0.28 0.09 0.28 -0.51 4.01 3.59 1a6vM1 GLY 103 HA3 -0.74 0.07 0.36 -0.51 4.01 3.19 1a6vM1 THR 104 H -0.08 0.36 0.24 -0.55 8.28 8.25 1a6vM1 THR 104 HA 0.02 0.49 0.98 -0.75 4.39 5.12 1a6vM1 THR 104 HB 0.16 -0.10 0.11 -0.04 4.32 4.45 1a6vM1 THR 104 HG23 0.07 -0.01 -0.37 -0.04 1.22 0.86 1a6vM1 LYS 105 H 0.01 0.61 0.31 -0.55 8.42 8.79 1a6vM1 LYS 105 HA 0.01 0.09 0.61 -0.75 4.32 4.28 1a6vM1 LYS 105 HB2 0.02 -0.08 0.22 -0.04 1.87 1.99 1a6vM1 LYS 105 HB3 0.01 -0.00 0.00 -0.04 1.79 1.76 1a6vM1 LYS 105 HG2 -0.02 0.00 0.00 -0.04 1.46 1.40 1a6vM1 LYS 105 HG3 -0.01 0.00 0.11 -0.04 1.46 1.52 1a6vM1 LYS 105 HD2 0.01 0.00 0.01 -0.04 1.69 1.67 1a6vM1 LYS 105 HD3 0.01 0.00 0.02 -0.04 1.68 1.66 1a6vM1 LYS 105 HE2 0.01 0.00 -0.03 -0.04 2.99 2.93 1a6vM1 LYS 105 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 1a6vM1 LEU 106 H 0.12 0.72 0.39 -0.55 8.37 9.05 1a6vM1 LEU 106 HA 0.05 0.21 0.84 -0.75 4.35 4.69 1a6vM1 LEU 106 HB2 0.07 -0.02 -0.09 -0.04 1.64 1.57 1a6vM1 LEU 106 HB3 0.22 0.09 0.16 -0.04 1.64 2.07 1a6vM1 LEU 106 HG 0.04 -0.03 -0.31 -0.04 1.64 1.29 1a6vM1 LEU 106 HD13 -0.03 -0.02 -0.22 -0.04 0.93 0.62 1a6vM1 LEU 106 HD23 -0.07 0.03 -0.12 -0.04 0.89 0.69 1a6vM1 THR 107 H 0.03 0.71 0.36 -0.55 8.28 8.83 1a6vM1 THR 107 HA 0.03 0.12 0.79 -0.75 4.39 4.57 1a6vM1 THR 107 HB 0.01 -0.01 0.19 -0.04 4.32 4.47 1a6vM1 THR 107 HG23 0.01 -0.02 -0.16 -0.04 1.22 1.01 1a6vM1 VAL 108 H 0.02 0.21 -0.00 -0.55 8.24 7.92 1a6vM1 VAL 108 HA 0.01 0.35 0.73 -0.75 4.13 4.47 1a6vM1 VAL 108 HB 0.02 -0.07 0.02 -0.04 2.12 2.06 1a6vM1 VAL 108 HG13 0.00 -0.05 -0.56 -0.04 0.97 0.32 1a6vM1 VAL 108 HG23 0.04 0.04 -0.45 -0.04 0.95 0.54 1a6vM1 LEU 109 H 0.00 0.39 -0.04 -0.55 8.37 8.17 1a6vM1 LEU 109 HA 0.00 0.04 0.07 -0.75 4.35 3.70 1a6vM1 LEU 109 HB2 -0.00 0.18 0.03 -0.04 1.64 1.81 1a6vM1 LEU 109 HB3 -0.00 -0.02 0.04 -0.04 1.64 1.62 1a6vM1 LEU 109 HG 0.00 0.05 -0.05 -0.04 1.64 1.60 1a6vM1 LEU 109 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.86 1a6vM1 LEU 109 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.81