============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 32 0.840 55.498 42.198 30.489 -99.200 -91.000 TRP 35 1.040 49.669 33.552 20.667 -99.200 -91.000 TRP6 35 1.020 50.865 31.753 19.772 -99.200 -91.000 TYR 36 0.840 53.438 39.860 16.351 -99.200 -91.000 TYR 49 0.840 47.007 44.261 23.812 -99.200 -91.000 TYR 50 0.840 50.772 41.381 30.470 -99.200 -91.000 HIS 55 0.900 45.967 45.703 17.066 -99.200 -91.000 PHE 62 1.000 41.720 34.304 15.506 -99.200 -91.000 TYR 71 0.840 53.168 32.517 28.423 -99.200 -91.000 TYR 86 0.840 47.227 31.554 13.248 -99.200 -91.000 PHE 87 1.000 55.675 33.754 12.165 -99.200 -91.000 PHE 92 1.000 60.888 39.391 31.909 -99.200 -91.000 PHE 96 1.000 61.057 43.871 21.404 -99.200 -91.000 PHE 98 1.000 58.878 38.519 15.967 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nmaL1 ASP 1 HA 0.00 -0.02 0.06 -0.75 4.63 3.92 1nmaL1 ASP 1 HB2 0.01 -0.02 -0.01 -0.04 2.71 2.65 1nmaL1 ASP 1 HB3 0.02 -0.05 -0.22 -0.04 2.70 2.41 1nmaL1 ILE 2 H 0.02 0.27 0.04 -0.55 8.25 8.03 1nmaL1 ILE 2 HA 0.04 0.11 0.59 -0.75 4.18 4.17 1nmaL1 ILE 2 HB 0.04 -0.03 0.09 -0.04 1.89 1.95 1nmaL1 ILE 2 HG12 0.07 -0.07 -0.04 -0.04 1.49 1.40 1nmaL1 ILE 2 HG13 0.04 0.07 -0.08 -0.04 1.21 1.19 1nmaL1 ILE 2 HG23 0.08 -0.02 -0.00 -0.04 0.93 0.94 1nmaL1 ILE 2 HD13 -0.00 0.02 -0.22 -0.04 0.88 0.64 1nmaL1 GLN 3 H 0.04 0.14 -0.05 -0.55 8.47 8.04 1nmaL1 GLN 3 HA 0.04 0.10 0.62 -0.75 4.36 4.36 1nmaL1 GLN 3 HB2 0.03 0.04 0.04 -0.04 2.15 2.22 1nmaL1 GLN 3 HB3 0.04 -0.07 0.07 -0.04 2.02 2.02 1nmaL1 GLN 3 HG2 0.04 0.04 -0.39 -0.04 2.40 2.05 1nmaL1 GLN 3 HG3 0.04 0.03 -0.03 -0.04 2.39 2.38 1nmaL1 GLN 3 HE21 0.03 -0.02 -0.09 -0.04 6.97 6.85 1nmaL1 GLN 3 HE22 0.04 -0.01 -0.21 -0.04 7.69 7.46 1nmaL1 MET 4 H 0.04 0.25 0.20 -0.55 8.47 8.42 1nmaL1 MET 4 HA 0.03 0.18 0.83 -0.75 4.52 4.81 1nmaL1 MET 4 HB2 0.03 0.02 -0.12 -0.04 2.15 2.05 1nmaL1 MET 4 HB3 0.05 0.03 -0.40 -0.04 2.03 1.68 1nmaL1 MET 4 HG2 -0.04 0.07 -0.28 -0.04 2.63 2.34 1nmaL1 MET 4 HG3 -0.02 -0.05 -0.18 -0.04 2.56 2.27 1nmaL1 MET 4 HE3 -0.04 0.02 -0.26 -0.04 2.10 1.78 1nmaL1 THR 5 H 0.05 0.66 0.31 -0.55 8.28 8.75 1nmaL1 THR 5 HA 0.07 0.18 1.03 -0.75 4.39 4.92 1nmaL1 THR 5 HB 0.07 -0.09 -0.01 -0.04 4.32 4.25 1nmaL1 THR 5 HG23 0.06 0.00 -0.05 -0.04 1.22 1.19 1nmaL1 GLN 6 H 0.10 0.33 0.18 -0.55 8.47 8.53 1nmaL1 GLN 6 HA 0.15 0.32 0.87 -0.75 4.36 4.95 1nmaL1 GLN 6 HB2 0.16 -0.25 0.13 -0.04 2.15 2.15 1nmaL1 GLN 6 HB3 0.17 0.21 -0.06 -0.04 2.02 2.29 1nmaL1 GLN 6 HG2 0.29 0.16 0.03 -0.04 2.40 2.83 1nmaL1 GLN 6 HG3 0.15 -0.04 -0.12 -0.04 2.39 2.34 1nmaL1 GLN 6 HE21 0.27 0.47 0.10 -0.04 6.97 7.76 1nmaL1 GLN 6 HE22 0.25 0.13 -0.16 -0.04 7.69 7.88 1nmaL1 THR 7 H 0.10 0.25 0.16 -0.55 8.28 8.24 1nmaL1 THR 7 HA 0.06 -0.01 0.77 -0.75 4.39 4.46 1nmaL1 THR 7 HB 0.06 0.02 0.24 -0.04 4.32 4.60 1nmaL1 THR 7 HG23 0.04 0.00 -0.02 -0.04 1.22 1.20 1nmaL1 THR 8 H 0.06 0.13 0.27 -0.55 8.28 8.18 1nmaL1 THR 8 HA 0.05 -0.05 0.47 -0.75 4.39 4.10 1nmaL1 THR 8 HB 0.04 0.24 0.09 -0.04 4.32 4.64 1nmaL1 THR 8 HG23 0.03 -0.06 0.08 -0.04 1.22 1.23 1nmaL1 SER 9 H 0.05 0.07 0.18 -0.55 8.46 8.21 1nmaL1 SER 9 HA 0.06 0.28 0.89 -0.75 4.49 4.97 1nmaL1 SER 9 HB2 0.04 -0.07 0.19 -0.04 3.95 4.08 1nmaL1 SER 9 HB3 0.06 0.13 0.11 -0.04 3.93 4.19 1nmaL1 SER 10 H 0.03 0.23 -0.13 -0.55 8.46 8.05 1nmaL1 SER 10 HA 0.03 0.58 0.96 -0.75 4.49 5.30 1nmaL1 SER 10 HB2 0.02 -0.04 -0.07 -0.04 3.95 3.81 1nmaL1 SER 10 HB3 0.02 0.03 0.05 -0.04 3.93 3.99 1nmaL1 LEU 11 H 0.02 0.42 0.39 -0.55 8.37 8.66 1nmaL1 LEU 11 HA 0.01 0.09 0.50 -0.75 4.35 4.19 1nmaL1 LEU 11 HB2 0.00 -0.02 0.05 -0.04 1.64 1.63 1nmaL1 LEU 11 HB3 -0.01 0.10 0.17 -0.04 1.64 1.86 1nmaL1 LEU 11 HG 0.01 0.06 -0.11 -0.04 1.64 1.56 1nmaL1 LEU 11 HD13 -0.04 -0.00 0.04 -0.04 0.93 0.89 1nmaL1 LEU 11 HD23 -0.00 0.00 0.20 -0.04 0.89 1.05 1nmaL1 SER 12 H -0.00 0.11 0.18 -0.55 8.46 8.21 1nmaL1 SER 12 HA 0.00 0.41 0.93 -0.75 4.49 5.08 1nmaL1 SER 12 HB2 -0.00 -0.06 0.04 -0.04 3.95 3.88 1nmaL1 SER 12 HB3 0.00 0.01 -0.07 -0.04 3.93 3.83 1nmaL1 ALA 13 H -0.00 0.27 0.23 -0.55 8.40 8.35 1nmaL1 ALA 13 HA -0.02 0.08 0.32 -0.75 4.34 3.97 1nmaL1 ALA 13 HB3 -0.02 0.05 0.06 -0.04 1.41 1.46 1nmaL1 SER 14 H -0.02 0.18 0.07 -0.55 8.46 8.15 1nmaL1 SER 14 HA -0.01 0.16 0.80 -0.75 4.49 4.69 1nmaL1 SER 14 HB2 -0.01 0.09 0.29 -0.04 3.95 4.27 1nmaL1 SER 14 HB3 -0.01 0.01 0.15 -0.04 3.93 4.03 1nmaL1 LEU 15 H -0.01 0.10 -0.68 -0.55 8.37 7.23 1nmaL1 LEU 15 HA -0.01 0.02 0.34 -0.75 4.35 3.94 1nmaL1 LEU 15 HB2 -0.01 -0.08 -0.18 -0.04 1.64 1.33 1nmaL1 LEU 15 HB3 -0.01 0.13 0.27 -0.04 1.64 1.98 1nmaL1 LEU 15 HG -0.01 0.09 -0.01 -0.04 1.64 1.66 1nmaL1 LEU 15 HD13 -0.00 -0.03 0.03 -0.04 0.93 0.89 1nmaL1 LEU 15 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.82 1nmaL1 GLY 16 H -0.03 0.09 0.09 -0.55 8.43 8.03 1nmaL1 GLY 16 HA2 -0.03 0.03 0.21 -0.51 4.01 3.71 1nmaL1 GLY 16 HA3 -0.02 0.21 0.68 -0.51 4.01 4.37 1nmaL1 ASP 17 H -0.03 -0.05 0.03 -0.55 8.40 7.81 1nmaL1 ASP 17 HA -0.04 0.18 0.64 -0.75 4.63 4.66 1nmaL1 ASP 17 HB2 -0.04 0.09 0.07 -0.04 2.71 2.79 1nmaL1 ASP 17 HB3 -0.03 0.00 0.02 -0.04 2.70 2.65 1nmaL1 ARG 18 H -0.05 0.07 0.25 -0.55 8.46 8.17 1nmaL1 ARG 18 HA -0.09 0.30 0.85 -0.75 4.34 4.64 1nmaL1 ARG 18 HB2 -0.07 0.00 0.23 -0.04 1.90 2.02 1nmaL1 ARG 18 HB3 -0.06 -0.08 0.24 -0.04 1.80 1.86 1nmaL1 ARG 18 HG2 -0.08 0.01 -0.26 -0.04 1.67 1.30 1nmaL1 ARG 18 HG3 -0.09 0.02 -0.07 -0.04 1.67 1.49 1nmaL1 ARG 18 HD2 -0.06 -0.02 -0.01 -0.04 3.22 3.09 1nmaL1 ARG 18 HD3 -0.05 -0.03 0.00 -0.04 3.22 3.10 1nmaL1 VAL 19 H -0.11 0.56 0.45 -0.55 8.24 8.58 1nmaL1 VAL 19 HA -0.07 0.08 0.80 -0.75 4.13 4.19 1nmaL1 VAL 19 HB -0.09 0.03 0.03 -0.04 2.12 2.05 1nmaL1 VAL 19 HG13 -0.14 -0.01 -0.08 -0.04 0.97 0.70 1nmaL1 VAL 19 HG23 -0.05 0.00 0.02 -0.04 0.95 0.88 1nmaL1 THR 20 H -0.08 0.20 0.23 -0.55 8.28 8.08 1nmaL1 THR 20 HA -0.16 0.37 1.15 -0.75 4.39 5.01 1nmaL1 THR 20 HB -0.06 -0.04 0.06 -0.04 4.32 4.24 1nmaL1 THR 20 HG23 -0.06 -0.01 -0.18 -0.04 1.22 0.93 1nmaL1 ILE 21 H -0.24 0.68 0.38 -0.55 8.25 8.53 1nmaL1 ILE 21 HA -0.05 0.17 0.87 -0.75 4.18 4.42 1nmaL1 ILE 21 HB -0.20 0.05 -0.10 -0.04 1.89 1.60 1nmaL1 ILE 21 HG12 0.14 -0.02 -0.16 -0.04 1.49 1.41 1nmaL1 ILE 21 HG13 0.05 0.08 0.07 -0.04 1.21 1.36 1nmaL1 ILE 21 HG23 -0.74 0.01 0.01 -0.04 0.93 0.16 1nmaL1 ILE 21 HD13 0.11 -0.00 -0.08 -0.04 0.88 0.87 1nmaL1 SER 22 H 0.10 0.24 0.18 -0.55 8.46 8.44 1nmaL1 SER 22 HA 0.27 0.25 1.00 -0.75 4.49 5.25 1nmaL1 SER 22 HB2 0.09 -0.02 0.05 -0.04 3.95 4.03 1nmaL1 SER 22 HB3 0.10 0.00 -0.07 -0.04 3.93 3.92 1nmaL1 CYS 23 H 0.41 0.67 0.35 -0.55 8.50 9.37 1nmaL1 CYS 23 HA 0.18 0.31 1.15 -0.75 4.58 5.46 1nmaL1 CYS 23 HB2 -0.08 -0.05 0.08 -0.04 2.97 2.88 1nmaL1 CYS 23 HB3 0.08 -0.02 0.14 -0.04 2.97 3.13 1nmaL1 ARG 24 H 0.09 0.56 0.37 -0.55 8.46 8.92 1nmaL1 ARG 24 HA 0.10 0.42 1.19 -0.75 4.34 5.30 1nmaL1 ARG 24 HB2 0.06 -0.11 0.04 -0.04 1.90 1.86 1nmaL1 ARG 24 HB3 0.05 0.11 -0.04 -0.04 1.80 1.89 1nmaL1 ARG 24 HG2 0.04 0.13 0.09 -0.04 1.67 1.89 1nmaL1 ARG 24 HG3 0.06 -0.09 -0.17 -0.04 1.67 1.43 1nmaL1 ARG 24 HD2 0.03 0.06 -0.03 -0.04 3.22 3.24 1nmaL1 ARG 24 HD3 0.02 -0.05 -0.06 -0.04 3.22 3.09 1nmaL1 ALA 25 H 0.10 0.51 0.34 -0.55 8.40 8.81 1nmaL1 ALA 25 HA 0.05 0.17 0.79 -0.75 4.34 4.60 1nmaL1 ALA 25 HB3 0.09 -0.03 0.14 -0.04 1.41 1.57 1nmaL1 SER 26 H 0.05 0.16 0.19 -0.55 8.46 8.32 1nmaL1 SER 26 HA 0.04 0.22 1.01 -0.75 4.49 5.00 1nmaL1 SER 26 HB2 0.03 0.02 0.16 -0.04 3.95 4.13 1nmaL1 SER 26 HB3 0.04 0.01 0.13 -0.04 3.93 4.06 1nmaL1 GLN 27 H 0.06 0.21 0.02 -0.55 8.47 8.21 1nmaL1 GLN 27 HA 0.04 0.18 0.66 -0.75 4.36 4.47 1nmaL1 GLN 27 HB2 0.06 -0.02 0.10 -0.04 2.15 2.25 1nmaL1 GLN 27 HB3 0.06 0.07 -0.18 -0.04 2.02 1.93 1nmaL1 GLN 27 HG2 0.13 -0.06 -0.11 -0.04 2.40 2.31 1nmaL1 GLN 27 HG3 0.11 -0.01 -0.52 -0.04 2.39 1.93 1nmaL1 GLN 27 HE21 0.11 0.02 -0.06 -0.04 6.97 7.00 1nmaL1 GLN 27 HE22 0.10 0.00 -0.06 -0.04 7.69 7.69 1nmaL1 ASP 28 H 0.01 0.16 0.10 -0.55 8.40 8.13 1nmaL1 ASP 28 HA -0.01 0.35 0.67 -0.75 4.63 4.88 1nmaL1 ASP 28 HB2 -0.02 0.01 0.07 -0.04 2.71 2.73 1nmaL1 ASP 28 HB3 -0.02 0.02 0.22 -0.04 2.70 2.88 1nmaL1 ILE 29 H -0.03 0.58 0.38 -0.55 8.25 8.62 1nmaL1 ILE 29 HA -0.86 0.05 0.27 -0.75 4.18 2.89 1nmaL1 ILE 29 HB -0.00 0.21 0.13 -0.04 1.89 2.18 1nmaL1 ILE 29 HG12 0.04 -0.10 0.05 -0.04 1.49 1.44 1nmaL1 ILE 29 HG13 0.15 -0.03 0.04 -0.04 1.21 1.33 1nmaL1 ILE 29 HG23 0.01 0.03 -0.15 -0.04 0.93 0.78 1nmaL1 ILE 29 HD13 0.01 -0.00 -0.02 -0.04 0.88 0.82 1nmaL1 SER 30 H -0.33 0.32 -0.48 -0.55 8.46 7.43 1nmaL1 SER 30 HA -0.06 0.02 0.28 -0.75 4.49 3.98 1nmaL1 SER 30 HB2 -0.08 0.05 0.01 -0.04 3.95 3.88 1nmaL1 SER 30 HB3 0.17 -0.13 0.33 -0.04 3.93 4.26 1nmaL1 ASN 31 H -0.14 0.14 0.16 -0.55 8.53 8.14 1nmaL1 ASN 31 HA -0.09 0.15 0.56 -0.75 4.76 4.64 1nmaL1 ASN 31 HB2 -0.86 0.00 0.03 -0.04 2.88 2.01 1nmaL1 ASN 31 HB3 -0.45 -0.00 0.09 -0.04 2.79 2.38 1nmaL1 ASN 31 HD21 -0.05 -0.00 -0.12 -0.04 7.03 6.82 1nmaL1 ASN 31 HD22 -0.10 -0.06 -0.24 -0.04 7.74 7.30 1nmaL1 TYR 32 H 0.15 0.62 0.07 -0.55 8.29 8.58 1nmaL1 TYR 32 HA 0.24 0.13 0.60 -0.75 4.56 4.77 1nmaL1 TYR 32 HB2 0.13 0.00 0.12 -0.04 3.06 3.27 1nmaL1 TYR 32 HB3 0.11 -0.05 -0.03 -0.04 2.98 2.98 1nmaL1 TYR 32 HD2 0.12 0.08 0.08 -0.04 7.15 7.39 1nmaL1 TYR 32 HE2 0.06 -0.00 0.04 -0.04 6.85 6.90 1nmaL1 LEU 33 H -0.30 0.37 -0.17 -0.55 8.37 7.72 1nmaL1 LEU 33 HA -0.23 0.36 1.10 -0.75 4.35 4.83 1nmaL1 LEU 33 HB2 -0.87 -0.04 -0.15 -0.04 1.64 0.54 1nmaL1 LEU 33 HB3 -0.47 0.03 -0.15 -0.04 1.64 1.01 1nmaL1 LEU 33 HG -0.37 0.19 0.04 -0.04 1.64 1.46 1nmaL1 LEU 33 HD13 -0.40 0.00 -0.27 -0.04 0.93 0.23 1nmaL1 LEU 33 HD23 -0.40 -0.00 -0.16 -0.04 0.89 0.29 1nmaL1 ASN 34 H -0.34 0.47 0.33 -0.55 8.53 8.44 1nmaL1 ASN 34 HA -0.14 0.14 0.70 -0.75 4.76 4.71 1nmaL1 ASN 34 HB2 -0.32 -0.02 -0.07 -0.04 2.88 2.42 1nmaL1 ASN 34 HB3 -0.26 0.18 0.14 -0.04 2.79 2.81 1nmaL1 ASN 34 HD21 -0.11 -0.01 -0.24 -0.04 7.03 6.63 1nmaL1 ASN 34 HD22 -0.13 0.03 -0.24 -0.04 7.74 7.35 1nmaL1 TRP 35 H -0.04 0.40 0.28 -0.55 7.97 8.06 1nmaL1 TRP 35 HA -0.04 0.37 1.14 -0.75 4.62 5.34 1nmaL1 TRP 35 HB2 -0.07 -0.07 0.05 -0.04 3.23 3.10 1nmaL1 TRP 35 HB3 0.02 0.02 -0.08 -0.04 3.23 3.15 1nmaL1 TRP 35 HD1 -0.05 0.02 -0.25 -0.04 7.22 6.90 1nmaL1 TRP 35 HE1 0.02 0.02 -0.32 -0.04 10.20 9.88 1nmaL1 TRP 35 HE3 0.15 0.01 -0.27 -0.04 7.59 7.43 1nmaL1 TRP 35 HZ2 0.06 0.30 0.04 -0.04 7.44 7.80 1nmaL1 TRP 35 HZ3 0.11 0.00 -0.31 -0.04 7.13 6.89 1nmaL1 TRP 35 HH2 0.06 -0.04 -0.31 -0.04 7.19 6.86 1nmaL1 TYR 36 H 0.42 0.63 0.36 -0.55 8.29 9.15 1nmaL1 TYR 36 HA 0.16 0.26 0.94 -0.75 4.56 5.16 1nmaL1 TYR 36 HB2 0.42 -0.05 0.07 -0.04 3.06 3.45 1nmaL1 TYR 36 HB3 0.25 0.04 -0.12 -0.04 2.98 3.12 1nmaL1 TYR 36 HD2 0.19 0.12 -0.25 -0.04 7.15 7.16 1nmaL1 TYR 36 HE2 -0.05 -0.03 -0.20 -0.04 6.85 6.53 1nmaL1 GLN 37 H 0.15 0.42 0.23 -0.55 8.47 8.73 1nmaL1 GLN 37 HA -0.23 0.23 0.98 -0.75 4.36 4.59 1nmaL1 GLN 37 HB2 -0.12 -0.05 -0.15 -0.04 2.15 1.79 1nmaL1 GLN 37 HB3 -0.07 -0.07 0.02 -0.04 2.02 1.86 1nmaL1 GLN 37 HG2 -0.29 0.14 -0.46 -0.04 2.40 1.75 1nmaL1 GLN 37 HG3 -1.08 -0.00 -0.25 -0.04 2.39 1.01 1nmaL1 GLN 37 HE21 0.25 -0.06 -0.13 -0.04 6.97 6.99 1nmaL1 GLN 37 HE22 0.39 -0.00 -0.16 -0.04 7.69 7.88 1nmaL1 GLN 38 H -0.18 0.69 0.26 -0.55 8.47 8.69 1nmaL1 GLN 38 HA 0.04 0.20 0.84 -0.75 4.36 4.68 1nmaL1 GLN 38 HB2 0.26 -0.08 0.02 -0.04 2.15 2.30 1nmaL1 GLN 38 HB3 -0.02 -0.08 0.17 -0.04 2.02 2.06 1nmaL1 GLN 38 HG2 0.04 0.01 -0.10 -0.04 2.40 2.31 1nmaL1 GLN 38 HG3 0.05 0.51 0.05 -0.04 2.39 2.96 1nmaL1 GLN 38 HE21 0.01 -0.09 -0.02 -0.04 6.97 6.83 1nmaL1 GLN 38 HE22 0.02 0.18 0.01 -0.04 7.69 7.86 1nmaL1 ASN 39 H -0.01 0.72 0.11 -0.55 8.53 8.80 1nmaL1 ASN 39 HA -0.04 0.10 0.52 -0.75 4.76 4.59 1nmaL1 ASN 39 HB2 -0.00 -0.02 0.05 -0.04 2.88 2.86 1nmaL1 ASN 39 HB3 0.00 0.12 -0.01 -0.04 2.79 2.86 1nmaL1 ASN 39 HD21 0.01 -0.06 0.03 -0.04 7.03 6.97 1nmaL1 ASN 39 HD22 0.01 0.05 0.05 -0.04 7.74 7.81 1nmaL1 PRO 40 HA -0.01 0.04 0.45 -0.51 4.44 4.40 1nmaL1 PRO 40 HB2 0.00 -0.02 -0.05 -0.04 2.28 2.17 1nmaL1 PRO 40 HB3 -0.00 0.02 0.13 -0.04 2.02 2.13 1nmaL1 PRO 40 HG2 0.00 -0.05 0.11 -0.04 2.03 2.05 1nmaL1 PRO 40 HG3 0.00 0.09 0.15 -0.04 2.03 2.23 1nmaL1 PRO 40 HD2 -0.02 0.08 0.28 -0.04 3.68 3.98 1nmaL1 PRO 40 HD3 -0.02 0.27 0.26 -0.04 3.65 4.12 1nmaL1 ASP 41 H 0.00 0.11 -0.45 -0.55 8.40 7.51 1nmaL1 ASP 41 HA 0.00 0.16 0.78 -0.75 4.63 4.81 1nmaL1 ASP 41 HB2 0.00 -0.00 -0.08 -0.04 2.71 2.59 1nmaL1 ASP 41 HB3 0.00 -0.04 0.11 -0.04 2.70 2.73 1nmaL1 GLY 42 H 0.01 0.22 -0.06 -0.55 8.43 8.05 1nmaL1 GLY 42 HA2 0.00 0.02 0.30 -0.51 4.01 3.82 1nmaL1 GLY 42 HA3 -0.00 -0.05 0.21 -0.51 4.01 3.65 1nmaL1 THR 43 H 0.00 0.13 0.28 -0.55 8.28 8.15 1nmaL1 THR 43 HA 0.01 -0.06 0.43 -0.75 4.39 4.02 1nmaL1 THR 43 HB 0.01 -0.02 0.11 -0.04 4.32 4.38 1nmaL1 THR 43 HG23 0.02 -0.01 -0.11 -0.04 1.22 1.08 1nmaL1 VAL 44 H 0.01 0.07 0.14 -0.55 8.24 7.92 1nmaL1 VAL 44 HA 0.06 0.34 1.04 -0.75 4.13 4.83 1nmaL1 VAL 44 HB -0.02 -0.07 0.10 -0.04 2.12 2.08 1nmaL1 VAL 44 HG13 0.12 0.01 -0.21 -0.04 0.97 0.84 1nmaL1 VAL 44 HG23 -0.00 -0.00 -0.06 -0.04 0.95 0.85 1nmaL1 LYS 45 H 0.08 0.61 0.31 -0.55 8.42 8.88 1nmaL1 LYS 45 HA 0.09 0.18 0.98 -0.75 4.32 4.81 1nmaL1 LYS 45 HB2 0.05 -0.01 0.03 -0.04 1.87 1.89 1nmaL1 LYS 45 HB3 0.08 0.05 0.08 -0.04 1.79 1.96 1nmaL1 LYS 45 HG2 0.05 0.01 -0.18 -0.04 1.46 1.30 1nmaL1 LYS 45 HG3 0.04 0.03 -0.09 -0.04 1.46 1.40 1nmaL1 LYS 45 HD2 0.05 0.02 -0.01 -0.04 1.69 1.71 1nmaL1 LYS 45 HD3 0.08 -0.01 0.03 -0.04 1.68 1.74 1nmaL1 LYS 45 HE2 0.04 0.00 -0.05 -0.04 2.99 2.94 1nmaL1 LYS 45 HE3 0.05 -0.02 -0.02 -0.04 2.99 2.96 1nmaL1 LEU 46 H 0.05 0.16 0.17 -0.55 8.37 8.20 1nmaL1 LEU 46 HA -0.00 0.20 0.90 -0.75 4.35 4.69 1nmaL1 LEU 46 HB2 -0.00 0.01 -0.04 -0.04 1.64 1.57 1nmaL1 LEU 46 HB3 -0.44 -0.05 0.09 -0.04 1.64 1.20 1nmaL1 LEU 46 HG -0.07 0.01 -0.39 -0.04 1.64 1.15 1nmaL1 LEU 46 HD13 -0.29 0.04 -0.07 -0.04 0.93 0.57 1nmaL1 LEU 46 HD23 -0.29 -0.02 -0.13 -0.04 0.89 0.40 1nmaL1 LEU 47 H -0.05 0.61 0.33 -0.55 8.37 8.71 1nmaL1 LEU 47 HA 0.02 0.19 1.13 -0.75 4.35 4.93 1nmaL1 LEU 47 HB2 -0.03 0.03 0.03 -0.04 1.64 1.63 1nmaL1 LEU 47 HB3 -0.20 0.01 -0.08 -0.04 1.64 1.33 1nmaL1 LEU 47 HG -0.10 0.05 -0.38 -0.04 1.64 1.17 1nmaL1 LEU 47 HD13 -0.05 -0.00 -0.21 -0.04 0.93 0.63 1nmaL1 LEU 47 HD23 -0.87 -0.01 -0.04 -0.04 0.89 -0.07 1nmaL1 ILE 48 H 0.03 0.19 0.27 -0.55 8.25 8.19 1nmaL1 ILE 48 HA -0.02 0.56 0.71 -0.75 4.18 4.68 1nmaL1 ILE 48 HB 0.25 -0.18 -0.09 -0.04 1.89 1.83 1nmaL1 ILE 48 HG12 0.02 0.16 -0.45 -0.04 1.49 1.18 1nmaL1 ILE 48 HG13 0.02 -0.20 -0.67 -0.04 1.21 0.32 1nmaL1 ILE 48 HG23 0.01 0.07 -0.68 -0.04 0.93 0.29 1nmaL1 ILE 48 HD13 0.02 -0.01 -0.36 -0.04 0.88 0.49 1nmaL1 TYR 49 H -0.36 0.75 0.19 -0.55 8.29 8.32 1nmaL1 TYR 49 HA -0.05 0.07 0.70 -0.75 4.56 4.53 1nmaL1 TYR 49 HB2 0.02 -0.03 0.01 -0.04 3.06 3.01 1nmaL1 TYR 49 HB3 -0.03 0.00 -0.08 -0.04 2.98 2.83 1nmaL1 TYR 49 HD2 0.06 -0.04 -0.28 -0.04 7.15 6.86 1nmaL1 TYR 49 HE2 0.07 0.10 -0.20 -0.04 6.85 6.78 1nmaL1 TYR 50 H 0.16 0.15 0.04 -0.55 8.29 8.09 1nmaL1 TYR 50 HA -0.10 0.08 0.48 -0.75 4.56 4.27 1nmaL1 TYR 50 HB2 0.09 -0.03 -0.05 -0.04 3.06 3.02 1nmaL1 TYR 50 HB3 -0.06 0.03 0.14 -0.04 2.98 3.06 1nmaL1 TYR 50 HD2 -0.19 -0.03 0.03 -0.04 7.15 6.93 1nmaL1 TYR 50 HE2 -0.88 -0.07 -0.09 -0.04 6.85 5.77 1nmaL1 THR 51 H -0.13 0.68 -0.05 -0.55 8.28 8.24 1nmaL1 THR 51 HA -0.05 -0.02 0.13 -0.75 4.39 3.70 1nmaL1 THR 51 HB -0.22 0.14 -0.03 -0.04 4.32 4.17 1nmaL1 THR 51 HG23 0.14 0.02 -0.27 -0.04 1.22 1.06 1nmaL1 SER 52 H -0.12 0.67 0.27 -0.55 8.46 8.73 1nmaL1 SER 52 HA -0.02 0.19 0.96 -0.75 4.49 4.86 1nmaL1 SER 52 HB2 -0.06 0.00 0.15 -0.04 3.95 4.00 1nmaL1 SER 52 HB3 -0.04 -0.01 0.16 -0.04 3.93 4.00 1nmaL1 ASN 53 H -0.26 0.39 0.05 -0.55 8.53 8.16 1nmaL1 ASN 53 HA -0.17 0.04 0.33 -0.75 4.76 4.20 1nmaL1 ASN 53 HB2 -1.70 -0.03 0.11 -0.04 2.88 1.22 1nmaL1 ASN 53 HB3 -0.45 0.04 0.02 -0.04 2.79 2.37 1nmaL1 ASN 53 HD21 0.13 -0.04 0.06 -0.04 7.03 7.14 1nmaL1 ASN 53 HD22 -0.13 -0.05 -0.03 -0.04 7.74 7.48 1nmaL1 LEU 54 H -0.06 0.08 0.23 -0.55 8.37 8.07 1nmaL1 LEU 54 HA 0.02 0.35 0.64 -0.75 4.35 4.61 1nmaL1 LEU 54 HB2 0.04 -0.04 0.11 -0.04 1.64 1.71 1nmaL1 LEU 54 HB3 0.06 -0.01 0.07 -0.04 1.64 1.71 1nmaL1 LEU 54 HG -0.00 0.00 0.16 -0.04 1.64 1.77 1nmaL1 LEU 54 HD13 0.04 -0.02 0.00 -0.04 0.93 0.92 1nmaL1 LEU 54 HD23 0.05 0.05 -0.05 -0.04 0.89 0.90 1nmaL1 HIS 55 H 0.19 0.37 0.13 -0.55 8.41 8.55 1nmaL1 HIS 55 HA 0.23 0.06 0.39 -0.75 4.63 4.55 1nmaL1 HIS 55 HB2 0.11 -0.03 -0.28 -0.04 3.26 3.02 1nmaL1 HIS 55 HB3 0.06 0.13 0.03 -0.04 3.20 3.38 1nmaL1 HIS 55 HD2 0.05 0.10 0.11 -0.04 6.97 7.17 1nmaL1 HIS 55 HE1 -0.00 0.02 0.00 -0.04 7.75 7.72 1nmaL1 SER 56 H -1.21 0.07 0.07 -0.55 8.46 6.84 1nmaL1 SER 56 HA -0.11 0.11 0.51 -0.75 4.49 4.24 1nmaL1 SER 56 HB2 -0.15 0.01 -0.02 -0.04 3.95 3.75 1nmaL1 SER 56 HB3 -0.25 0.01 0.10 -0.04 3.93 3.74 1nmaL1 GLU 57 H -0.08 0.15 -0.11 -0.55 8.60 8.01 1nmaL1 GLU 57 HA 0.00 0.18 0.84 -0.75 4.29 4.56 1nmaL1 GLU 57 HB2 -0.00 -0.07 0.06 -0.04 2.09 2.04 1nmaL1 GLU 57 HB3 0.03 0.00 0.09 -0.04 1.99 2.08 1nmaL1 GLU 57 HG2 0.02 -0.02 -0.02 -0.04 2.34 2.28 1nmaL1 GLU 57 HG3 0.02 0.04 0.03 -0.04 2.34 2.38 1nmaL1 VAL 58 H 0.04 0.32 0.04 -0.55 8.24 8.10 1nmaL1 VAL 58 HA 0.07 0.18 0.72 -0.75 4.13 4.35 1nmaL1 VAL 58 HB 0.11 0.06 -0.05 -0.04 2.12 2.20 1nmaL1 VAL 58 HG13 0.05 -0.01 -0.08 -0.04 0.97 0.89 1nmaL1 VAL 58 HG23 0.06 0.01 -0.19 -0.04 0.95 0.79 1nmaL1 PRO 59 HA 0.10 0.06 0.80 -0.51 4.44 4.89 1nmaL1 PRO 59 HB2 0.21 -0.04 0.09 -0.04 2.28 2.49 1nmaL1 PRO 59 HB3 0.08 0.03 0.08 -0.04 2.02 2.16 1nmaL1 PRO 59 HG2 0.44 0.05 0.02 -0.04 2.03 2.50 1nmaL1 PRO 59 HG3 0.17 0.06 -0.01 -0.04 2.03 2.22 1nmaL1 PRO 59 HD2 0.35 0.12 0.18 -0.04 3.68 4.28 1nmaL1 PRO 59 HD3 0.15 0.18 0.02 -0.04 3.65 3.97 1nmaL1 SER 60 H 0.05 0.19 0.16 -0.55 8.46 8.32 1nmaL1 SER 60 HA 0.05 0.12 0.33 -0.75 4.49 4.24 1nmaL1 SER 60 HB2 0.00 0.03 0.01 -0.04 3.95 3.95 1nmaL1 SER 60 HB3 0.02 0.06 0.15 -0.04 3.93 4.11 1nmaL1 ARG 61 H -0.03 -0.01 -0.75 -0.55 8.46 7.11 1nmaL1 ARG 61 HA -0.08 0.16 0.60 -0.75 4.34 4.27 1nmaL1 ARG 61 HB2 -0.20 -0.27 0.16 -0.04 1.90 1.55 1nmaL1 ARG 61 HB3 -0.12 0.01 0.02 -0.04 1.80 1.67 1nmaL1 ARG 61 HG2 -0.26 -0.00 -0.11 -0.04 1.67 1.25 1nmaL1 ARG 61 HG3 -0.78 0.13 -0.34 -0.04 1.67 0.63 1nmaL1 ARG 61 HD2 -0.31 -0.29 -0.12 -0.04 3.22 2.46 1nmaL1 ARG 61 HD3 -0.19 0.08 -0.02 -0.04 3.22 3.05 1nmaL1 PHE 62 H 0.16 0.48 0.01 -0.55 8.34 8.44 1nmaL1 PHE 62 HA -0.09 0.19 0.98 -0.75 4.62 4.95 1nmaL1 PHE 62 HB2 -0.01 0.06 0.14 -0.04 3.15 3.30 1nmaL1 PHE 62 HB3 -0.05 0.03 -0.08 -0.04 3.06 2.91 1nmaL1 PHE 62 HD2 -0.07 0.12 0.03 -0.04 7.28 7.33 1nmaL1 PHE 62 HE2 0.01 -0.00 -0.05 -0.04 7.38 7.30 1nmaL1 PHE 62 HZ 0.11 0.00 -0.08 -0.04 7.32 7.31 1nmaL1 SER 63 H -0.00 0.69 0.43 -0.55 8.46 9.04 1nmaL1 SER 63 HA 0.01 0.20 0.82 -0.75 4.49 4.76 1nmaL1 SER 63 HB2 -0.03 0.02 -0.07 -0.04 3.95 3.82 1nmaL1 SER 63 HB3 -0.05 -0.01 0.12 -0.04 3.93 3.94 1nmaL1 GLY 64 H -0.00 0.33 0.26 -0.55 8.43 8.47 1nmaL1 GLY 64 HA2 0.01 0.29 0.84 -0.51 4.01 4.63 1nmaL1 GLY 64 HA3 0.07 0.15 0.34 -0.51 4.01 4.06 1nmaL1 SER 65 H 0.10 0.48 0.30 -0.55 8.46 8.80 1nmaL1 SER 65 HA 0.04 0.08 0.30 -0.75 4.49 4.16 1nmaL1 SER 65 HB2 -0.00 -0.04 0.11 -0.04 3.95 3.98 1nmaL1 SER 65 HB3 -0.00 0.14 0.16 -0.04 3.93 4.18 1nmaL1 GLY 66 H 0.03 0.33 0.23 -0.55 8.43 8.48 1nmaL1 GLY 66 HA2 -0.12 0.03 0.31 -0.51 4.01 3.71 1nmaL1 GLY 66 HA3 -0.14 0.14 0.83 -0.51 4.01 4.32 1nmaL1 SER 67 H -0.51 0.46 0.30 -0.55 8.46 8.16 1nmaL1 SER 67 HA -0.07 0.18 0.73 -0.75 4.49 4.58 1nmaL1 SER 67 HB2 -0.14 -0.03 0.08 -0.04 3.95 3.82 1nmaL1 SER 67 HB3 -0.08 0.01 0.09 -0.04 3.93 3.91 1nmaL1 GLY 68 H 0.02 0.36 0.09 -0.55 8.43 8.35 1nmaL1 GLY 68 HA2 -0.01 -0.02 0.40 -0.51 4.01 3.88 1nmaL1 GLY 68 HA3 -0.07 0.05 0.07 -0.51 4.01 3.54 1nmaL1 THR 69 H -0.21 0.43 0.57 -0.55 8.28 8.52 1nmaL1 THR 69 HA 0.09 0.15 0.87 -0.75 4.39 4.75 1nmaL1 THR 69 HB -0.04 0.03 0.01 -0.04 4.32 4.27 1nmaL1 THR 69 HG23 0.02 -0.01 -0.03 -0.04 1.22 1.16 1nmaL1 ASP 70 H -0.49 0.37 0.26 -0.55 8.40 7.99 1nmaL1 ASP 70 HA 0.02 0.39 1.07 -0.75 4.63 5.36 1nmaL1 ASP 70 HB2 -0.11 -0.03 0.10 -0.04 2.71 2.63 1nmaL1 ASP 70 HB3 -0.02 0.04 0.04 -0.04 2.70 2.72 1nmaL1 TYR 71 H 0.20 0.60 0.32 -0.55 8.29 8.86 1nmaL1 TYR 71 HA 0.07 0.17 0.98 -0.75 4.56 5.02 1nmaL1 TYR 71 HB2 0.07 -0.03 0.02 -0.04 3.06 3.08 1nmaL1 TYR 71 HB3 0.13 0.06 -0.13 -0.04 2.98 2.99 1nmaL1 TYR 71 HD2 -0.02 0.08 -0.41 -0.04 7.15 6.76 1nmaL1 TYR 71 HE2 -0.08 0.09 -0.50 -0.04 6.85 6.32 1nmaL1 SER 72 H 0.16 0.53 0.35 -0.55 8.46 8.95 1nmaL1 SER 72 HA 0.19 0.30 1.14 -0.75 4.49 5.37 1nmaL1 SER 72 HB2 0.00 -0.03 0.01 -0.04 3.95 3.89 1nmaL1 SER 72 HB3 -0.01 0.07 -0.04 -0.04 3.93 3.91 1nmaL1 LEU 73 H -0.41 0.50 0.42 -0.55 8.37 8.34 1nmaL1 LEU 73 HA -0.30 0.37 1.11 -0.75 4.35 4.78 1nmaL1 LEU 73 HB2 -1.90 -0.06 0.05 -0.04 1.64 -0.31 1nmaL1 LEU 73 HB3 -0.91 -0.11 0.10 -0.04 1.64 0.68 1nmaL1 LEU 73 HG -0.59 0.05 -0.04 -0.04 1.64 1.02 1nmaL1 LEU 73 HD13 -0.89 -0.03 -0.12 -0.04 0.93 -0.16 1nmaL1 LEU 73 HD23 -0.09 0.02 -0.15 -0.04 0.89 0.63 1nmaL1 THR 74 H -0.15 0.47 0.20 -0.55 8.28 8.25 1nmaL1 THR 74 HA -0.16 0.36 1.07 -0.75 4.39 4.90 1nmaL1 THR 74 HB -0.09 -0.05 0.03 -0.04 4.32 4.18 1nmaL1 THR 74 HG23 -0.09 0.01 -0.14 -0.04 1.22 0.95 1nmaL1 ILE 75 H -0.18 0.63 0.32 -0.55 8.25 8.48 1nmaL1 ILE 75 HA -0.37 0.16 0.76 -0.75 4.18 3.98 1nmaL1 ILE 75 HB -0.20 -0.04 0.13 -0.04 1.89 1.74 1nmaL1 ILE 75 HG12 -0.06 0.02 -0.14 -0.04 1.49 1.27 1nmaL1 ILE 75 HG13 -0.26 0.01 -0.17 -0.04 1.21 0.75 1nmaL1 ILE 75 HG23 -0.46 -0.01 -0.20 -0.04 0.93 0.22 1nmaL1 ILE 75 HD13 -0.28 0.01 -0.10 -0.04 0.88 0.47 1nmaL1 SER 76 H -0.24 0.33 0.11 -0.55 8.46 8.11 1nmaL1 SER 76 HA -0.12 0.16 1.06 -0.75 4.49 4.83 1nmaL1 SER 76 HB2 -0.08 -0.01 -0.00 -0.04 3.95 3.82 1nmaL1 SER 76 HB3 -0.10 0.08 0.02 -0.04 3.93 3.89 1nmaL1 ASN 77 H -0.15 0.09 0.00 -0.55 8.53 7.93 1nmaL1 ASN 77 HA -0.08 0.35 0.78 -0.75 4.76 5.06 1nmaL1 ASN 77 HB2 -0.07 -0.02 0.06 -0.04 2.88 2.80 1nmaL1 ASN 77 HB3 -0.08 -0.05 0.19 -0.04 2.79 2.81 1nmaL1 ASN 77 HD21 -0.03 0.03 -0.03 -0.04 7.03 6.95 1nmaL1 ASN 77 HD22 -0.04 -0.05 -0.01 -0.04 7.74 7.60 1nmaL1 LEU 78 H -0.08 0.51 -0.42 -0.55 8.37 7.82 1nmaL1 LEU 78 HA -0.10 -0.00 0.03 -0.75 4.35 3.53 1nmaL1 LEU 78 HB2 -0.07 0.60 0.03 -0.04 1.64 2.15 1nmaL1 LEU 78 HB3 -0.04 -0.42 0.14 -0.04 1.64 1.27 1nmaL1 LEU 78 HG -0.04 -0.03 -0.00 -0.04 1.64 1.53 1nmaL1 LEU 78 HD13 -0.01 -0.03 -0.16 -0.04 0.93 0.69 1nmaL1 LEU 78 HD23 -0.06 0.03 -0.12 -0.04 0.89 0.70 1nmaL1 GLU 79 H -0.06 0.23 0.18 -0.55 8.60 8.40 1nmaL1 GLU 79 HA -0.02 0.13 0.41 -0.75 4.29 4.06 1nmaL1 GLU 79 HB2 -0.03 0.01 0.20 -0.04 2.09 2.23 1nmaL1 GLU 79 HB3 -0.00 -0.07 0.21 -0.04 1.99 2.10 1nmaL1 GLU 79 HG2 -0.01 -0.03 0.03 -0.04 2.34 2.29 1nmaL1 GLU 79 HG3 -0.02 0.02 -0.05 -0.04 2.34 2.24 1nmaL1 GLN 80 H -0.01 0.50 0.02 -0.55 8.47 8.44 1nmaL1 GLN 80 HA 0.01 0.03 0.28 -0.75 4.36 3.92 1nmaL1 GLN 80 HB2 0.00 0.03 0.01 -0.04 2.15 2.15 1nmaL1 GLN 80 HB3 0.01 -0.03 -0.11 -0.04 2.02 1.84 1nmaL1 GLN 80 HG2 0.01 0.05 -0.30 -0.04 2.40 2.12 1nmaL1 GLN 80 HG3 0.01 -0.02 -0.07 -0.04 2.39 2.27 1nmaL1 GLN 80 HE21 0.00 0.00 -0.03 -0.04 6.97 6.91 1nmaL1 GLN 80 HE22 0.01 -0.02 -0.04 -0.04 7.69 7.59 1nmaL1 GLU 81 H 0.02 0.21 0.26 -0.55 8.60 8.54 1nmaL1 GLU 81 HA 0.03 0.03 0.40 -0.75 4.29 4.00 1nmaL1 GLU 81 HB2 0.03 -0.03 0.18 -0.04 2.09 2.23 1nmaL1 GLU 81 HB3 0.04 0.02 0.10 -0.04 1.99 2.12 1nmaL1 GLU 81 HG2 0.04 0.02 0.01 -0.04 2.34 2.37 1nmaL1 GLU 81 HG3 0.02 -0.01 0.10 -0.04 2.34 2.42 1nmaL1 ASP 82 H 0.06 0.18 -0.59 -0.55 8.40 7.50 1nmaL1 ASP 82 HA 0.16 0.08 0.28 -0.75 4.63 4.39 1nmaL1 ASP 82 HB2 0.31 0.00 -0.00 -0.04 2.71 2.98 1nmaL1 ASP 82 HB3 0.16 -0.02 -0.07 -0.04 2.70 2.73 1nmaL1 ILE 83 H 0.05 0.46 -0.59 -0.55 8.25 7.63 1nmaL1 ILE 83 HA 0.11 0.00 0.67 -0.75 4.18 4.21 1nmaL1 ILE 83 HB 0.04 0.02 -0.11 -0.04 1.89 1.80 1nmaL1 ILE 83 HG12 0.04 0.16 -0.08 -0.04 1.49 1.57 1nmaL1 ILE 83 HG13 0.04 -0.10 -0.26 -0.04 1.21 0.86 1nmaL1 ILE 83 HG23 0.02 -0.02 0.03 -0.04 0.93 0.92 1nmaL1 ILE 83 HD13 0.02 -0.06 -0.09 -0.04 0.88 0.71 1nmaL1 ALA 84 H 0.08 0.20 0.26 -0.55 8.40 8.39 1nmaL1 ALA 84 HA -0.05 0.06 0.57 -0.75 4.34 4.17 1nmaL1 ALA 84 HB3 -0.20 0.16 -0.15 -0.04 1.41 1.18 1nmaL1 THR 85 H -0.22 0.41 0.16 -0.55 8.28 8.09 1nmaL1 THR 85 HA -0.13 0.48 0.74 -0.75 4.39 4.73 1nmaL1 THR 85 HB -0.26 -0.01 0.13 -0.04 4.32 4.14 1nmaL1 THR 85 HG23 -0.35 -0.01 -0.21 -0.04 1.22 0.61 1nmaL1 TYR 86 H 0.08 0.52 0.32 -0.55 8.29 8.65 1nmaL1 TYR 86 HA -0.01 0.32 0.95 -0.75 4.56 5.07 1nmaL1 TYR 86 HB2 0.02 0.00 0.10 -0.04 3.06 3.14 1nmaL1 TYR 86 HB3 0.17 -0.04 -0.03 -0.04 2.98 3.04 1nmaL1 TYR 86 HD2 -0.00 0.08 -0.13 -0.04 7.15 7.06 1nmaL1 TYR 86 HE2 -0.01 0.00 -0.12 -0.04 6.85 6.68 1nmaL1 PHE 87 H 0.49 0.56 0.38 -0.55 8.34 9.21 1nmaL1 PHE 87 HA 0.28 0.08 0.98 -0.75 4.62 5.22 1nmaL1 PHE 87 HB2 0.37 -0.05 0.02 -0.04 3.15 3.46 1nmaL1 PHE 87 HB3 0.30 0.05 -0.03 -0.04 3.06 3.34 1nmaL1 PHE 87 HD2 0.12 -0.06 -0.31 -0.04 7.28 6.98 1nmaL1 PHE 87 HE2 -0.00 0.15 -0.16 -0.04 7.38 7.32 1nmaL1 PHE 87 HZ -0.02 -0.01 -0.09 -0.04 7.32 7.16 1nmaL1 CYS 88 H 0.06 0.05 0.19 -0.55 8.50 8.26 1nmaL1 CYS 88 HA -0.70 0.45 1.07 -0.75 4.58 4.63 1nmaL1 CYS 88 HB2 -0.69 0.02 0.11 -0.04 2.97 2.36 1nmaL1 CYS 88 HB3 -2.04 0.03 0.06 -0.04 2.97 0.97 1nmaL1 GLN 89 H -0.34 0.40 0.38 -0.55 8.47 8.37 1nmaL1 GLN 89 HA -0.21 0.28 0.71 -0.75 4.36 4.40 1nmaL1 GLN 89 HB2 -0.50 0.05 -0.06 -0.04 2.15 1.60 1nmaL1 GLN 89 HB3 -0.10 -0.07 -0.16 -0.04 2.02 1.64 1nmaL1 GLN 89 HG2 -0.58 0.08 0.07 -0.04 2.40 1.93 1nmaL1 GLN 89 HG3 -2.07 -0.05 -0.17 -0.04 2.39 0.06 1nmaL1 GLN 89 HE21 -0.71 -0.10 -0.23 -0.04 6.97 5.89 1nmaL1 GLN 89 HE22 -0.55 0.10 -0.00 -0.04 7.69 7.19 1nmaL1 GLN 90 H -0.16 0.36 0.35 -0.55 8.47 8.47 1nmaL1 GLN 90 HA -0.10 0.35 1.21 -0.75 4.36 5.07 1nmaL1 GLN 90 HB2 0.05 -0.09 0.19 -0.04 2.15 2.26 1nmaL1 GLN 90 HB3 -0.06 -0.00 0.00 -0.04 2.02 1.92 1nmaL1 GLN 90 HG2 0.04 0.01 0.02 -0.04 2.40 2.44 1nmaL1 GLN 90 HG3 0.00 -0.03 0.19 -0.04 2.39 2.51 1nmaL1 GLN 90 HE21 0.10 0.65 0.19 -0.04 6.97 7.86 1nmaL1 GLN 90 HE22 0.09 -0.31 0.26 -0.04 7.69 7.70 1nmaL1 ASP 91 H 0.08 0.44 0.13 -0.55 8.40 8.50 1nmaL1 ASP 91 HA 0.27 0.20 0.51 -0.75 4.63 4.86 1nmaL1 ASP 91 HB2 0.04 0.02 0.12 -0.04 2.71 2.84 1nmaL1 ASP 91 HB3 -0.44 0.06 0.01 -0.04 2.70 2.28 1nmaL1 PHE 92 H 0.21 0.10 0.11 -0.55 8.34 8.20 1nmaL1 PHE 92 HA -0.39 0.09 0.76 -0.75 4.62 4.33 1nmaL1 PHE 92 HB2 0.07 0.02 0.16 -0.04 3.15 3.36 1nmaL1 PHE 92 HB3 0.00 -0.02 0.15 -0.04 3.06 3.15 1nmaL1 PHE 92 HD2 -0.08 -0.00 -0.02 -0.04 7.28 7.14 1nmaL1 PHE 92 HE2 0.04 -0.01 -0.05 -0.04 7.38 7.31 1nmaL1 PHE 92 HZ 0.03 -0.01 -0.02 -0.04 7.32 7.29 1nmaL1 THR 93 H 0.03 0.20 0.06 -0.55 8.28 8.02 1nmaL1 THR 93 HA -0.22 0.10 0.55 -0.75 4.39 4.06 1nmaL1 THR 93 HB -0.68 -0.03 -0.40 -0.04 4.32 3.17 1nmaL1 THR 93 HG23 -0.09 0.00 -0.16 -0.04 1.22 0.93 1nmaL1 LEU 94 H -0.18 0.14 0.08 -0.55 8.37 7.86 1nmaL1 LEU 94 HA -0.36 0.23 0.59 -0.75 4.35 4.07 1nmaL1 LEU 94 HB2 -0.53 -0.03 0.03 -0.04 1.64 1.07 1nmaL1 LEU 94 HB3 -0.79 0.01 -0.03 -0.04 1.64 0.78 1nmaL1 LEU 94 HG -0.20 0.02 -0.02 -0.04 1.64 1.40 1nmaL1 LEU 94 HD13 -0.25 0.00 -0.03 -0.04 0.93 0.61 1nmaL1 LEU 94 HD23 -0.15 -0.01 -0.01 -0.04 0.89 0.68 1nmaL1 PRO 95 HA -0.35 -0.04 0.37 -0.51 4.44 3.90 1nmaL1 PRO 95 HB2 -0.06 0.04 -0.01 -0.04 2.28 2.20 1nmaL1 PRO 95 HB3 -0.09 0.05 0.09 -0.04 2.02 2.02 1nmaL1 PRO 95 HG2 -0.06 0.05 0.06 -0.04 2.03 2.03 1nmaL1 PRO 95 HG3 -0.11 -0.00 0.03 -0.04 2.03 1.91 1nmaL1 PRO 95 HD2 -0.07 0.07 0.09 -0.04 3.68 3.72 1nmaL1 PRO 95 HD3 -0.10 0.17 0.50 -0.04 3.65 4.18 1nmaL1 PHE 96 H -0.39 0.07 0.18 -0.55 8.34 7.64 1nmaL1 PHE 96 HA -0.10 0.21 0.82 -0.75 4.62 4.79 1nmaL1 PHE 96 HB2 -0.09 -0.06 0.11 -0.04 3.15 3.07 1nmaL1 PHE 96 HB3 -0.27 0.08 0.06 -0.04 3.06 2.89 1nmaL1 PHE 96 HD2 -0.06 0.08 0.08 -0.04 7.28 7.34 1nmaL1 PHE 96 HE2 -0.05 -0.01 -0.07 -0.04 7.38 7.21 1nmaL1 PHE 96 HZ -0.04 -0.00 -0.05 -0.04 7.32 7.19 1nmaL1 THR 97 H 0.01 0.16 0.27 -0.55 8.28 8.17 1nmaL1 THR 97 HA 0.07 0.17 0.92 -0.75 4.39 4.80 1nmaL1 THR 97 HB 0.02 -0.09 0.12 -0.04 4.32 4.33 1nmaL1 THR 97 HG23 0.05 0.11 0.12 -0.04 1.22 1.45 1nmaL1 PHE 98 H 0.26 0.17 0.19 -0.55 8.34 8.41 1nmaL1 PHE 98 HA -0.00 0.20 1.20 -0.75 4.62 5.27 1nmaL1 PHE 98 HB2 -0.12 0.02 0.10 -0.04 3.15 3.11 1nmaL1 PHE 98 HB3 -0.11 0.03 0.13 -0.04 3.06 3.07 1nmaL1 PHE 98 HD2 -0.05 0.01 -0.11 -0.04 7.28 7.09 1nmaL1 PHE 98 HE2 -0.40 -0.01 -0.12 -0.04 7.38 6.80 1nmaL1 PHE 98 HZ -0.28 -0.02 -0.10 -0.04 7.32 6.88 1nmaL1 GLY 99 H 0.21 0.46 0.23 -0.55 8.43 8.79 1nmaL1 GLY 99 HA2 0.12 0.16 0.43 -0.51 4.01 4.21 1nmaL1 GLY 99 HA3 0.17 -0.12 0.29 -0.51 4.01 3.85 1nmaL1 GLY 100 H 0.17 0.04 0.13 -0.55 8.43 8.22 1nmaL1 GLY 100 HA2 0.16 0.16 0.67 -0.51 4.01 4.49 1nmaL1 GLY 100 HA3 0.14 0.02 0.36 -0.51 4.01 4.02 1nmaL1 GLY 101 H 0.25 -0.09 -0.01 -0.55 8.43 8.04 1nmaL1 GLY 101 HA2 0.04 0.29 0.41 -0.51 4.01 4.23 1nmaL1 GLY 101 HA3 0.06 0.18 0.65 -0.51 4.01 4.38 1nmaL1 THR 102 H -0.05 0.34 0.20 -0.55 8.28 8.22 1nmaL1 THR 102 HA 0.05 0.07 0.80 -0.75 4.39 4.56 1nmaL1 THR 102 HB 0.10 -0.10 0.07 -0.04 4.32 4.35 1nmaL1 THR 102 HG23 0.05 0.03 -0.21 -0.04 1.22 1.05 1nmaL1 LYS 103 H 0.02 0.62 0.26 -0.55 8.42 8.76 1nmaL1 LYS 103 HA -0.00 0.21 0.57 -0.75 4.32 4.35 1nmaL1 LYS 103 HB2 0.00 -0.03 0.12 -0.04 1.87 1.92 1nmaL1 LYS 103 HB3 0.02 -0.03 0.06 -0.04 1.79 1.80 1nmaL1 LYS 103 HG2 -0.02 -0.05 -0.09 -0.04 1.46 1.26 1nmaL1 LYS 103 HG3 0.00 -0.04 -0.02 -0.04 1.46 1.36 1nmaL1 LYS 103 HD2 0.01 -0.09 -0.12 -0.04 1.69 1.45 1nmaL1 LYS 103 HD3 0.02 0.14 -0.02 -0.04 1.68 1.77 1nmaL1 LYS 103 HE2 -0.01 -0.07 -0.02 -0.04 2.99 2.86 1nmaL1 LYS 103 HE3 0.00 -0.07 -0.01 -0.04 2.99 2.88 1nmaL1 LEU 104 H 0.05 0.26 0.29 -0.55 8.37 8.42 1nmaL1 LEU 104 HA 0.04 0.10 0.89 -0.75 4.35 4.63 1nmaL1 LEU 104 HB2 0.15 0.10 0.05 -0.04 1.64 1.89 1nmaL1 LEU 104 HB3 0.09 -0.16 0.15 -0.04 1.64 1.69 1nmaL1 LEU 104 HG 0.04 -0.04 -0.15 -0.04 1.64 1.44 1nmaL1 LEU 104 HD13 0.00 0.04 -0.15 -0.04 0.93 0.78 1nmaL1 LEU 104 HD23 0.05 0.01 -0.07 -0.04 0.89 0.84 1nmaL1 GLU 105 H 0.02 0.85 0.44 -0.55 8.60 9.36 1nmaL1 GLU 105 HA 0.02 0.15 0.90 -0.75 4.29 4.60 1nmaL1 GLU 105 HB2 0.01 -0.01 0.13 -0.04 2.09 2.18 1nmaL1 GLU 105 HB3 0.01 0.00 -0.06 -0.04 1.99 1.91 1nmaL1 GLU 105 HG2 0.01 0.31 0.00 -0.04 2.34 2.62 1nmaL1 GLU 105 HG3 0.01 -0.08 -0.21 -0.04 2.34 2.02 1nmaL1 ILE 106 H 0.01 0.20 0.22 -0.55 8.25 8.13 1nmaL1 ILE 106 HA 0.00 0.25 0.94 -0.75 4.18 4.62 1nmaL1 ILE 106 HB 0.01 0.01 0.05 -0.04 1.89 1.92 1nmaL1 ILE 106 HG12 0.00 -0.00 0.08 -0.04 1.49 1.52 1nmaL1 ILE 106 HG13 0.01 0.14 -0.44 -0.04 1.21 0.88 1nmaL1 ILE 106 HG23 0.00 -0.02 -0.09 -0.04 0.93 0.77 1nmaL1 ILE 106 HD13 0.01 -0.00 -0.11 -0.04 0.88 0.73 1nmaL1 ARG 107 H -0.00 0.38 0.19 -0.55 8.46 8.48 1nmaL1 ARG 107 HA 0.00 0.07 0.71 -0.75 4.34 4.38 1nmaL1 ARG 107 HB2 -0.00 0.04 -0.00 -0.04 1.90 1.90 1nmaL1 ARG 107 HB3 0.00 0.09 -0.11 -0.04 1.80 1.74 1nmaL1 ARG 107 HG2 -0.00 -0.08 -0.14 -0.04 1.67 1.41 1nmaL1 ARG 107 HG3 -0.00 0.00 -0.06 -0.04 1.67 1.57 1nmaL1 ARG 107 HD2 -0.00 0.06 -0.07 -0.04 3.22 3.17 1nmaL1 ARG 107 HD3 -0.00 -0.02 -0.09 -0.04 3.22 3.06 1nmaL1 ARG 108 H -0.00 0.01 0.03 -0.55 8.46 7.95 1nmaL1 ARG 108 HA -0.00 0.17 0.76 -0.75 4.34 4.51 1nmaL1 ARG 108 HB2 -0.00 0.20 -0.13 -0.04 1.90 1.92 1nmaL1 ARG 108 HB3 -0.00 -0.12 -0.09 -0.04 1.80 1.55 1nmaL1 ARG 108 HG2 -0.00 -0.00 -0.30 -0.04 1.67 1.32 1nmaL1 ARG 108 HG3 -0.00 0.09 -0.00 -0.04 1.67 1.71 1nmaL1 ARG 108 HD2 -0.00 -0.05 -0.06 -0.04 3.22 3.07 1nmaL1 ARG 108 HD3 -0.00 -0.03 -0.06 -0.04 3.22 3.09 1nmaL1 ALA 109 H -0.00 0.11 0.05 -0.55 8.40 8.01 1nmaL1 ALA 109 HA -0.00 0.28 0.55 -0.75 4.34 4.41 1nmaL1 ALA 109 HB3 0.00 0.03 0.05 -0.04 1.41 1.45