============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 20 0.840 5.323 -10.251 5.120 -99.200 -91.000 HIS 34 0.900 8.375 -3.886 13.452 -99.200 -91.000 HIS 54 0.900 -10.906 -5.535 -1.665 -99.200 -91.000 PHE 58 1.000 -7.909 -0.212 3.403 -99.200 -91.000 PHE 63 1.000 -1.198 7.931 -0.033 -99.200 -91.000 HIS 80 0.900 8.017 -10.420 -2.469 -99.200 -91.000 HIS 103 0.900 12.612 17.823 16.104 -99.200 -91.000 HIS 104 0.900 17.253 12.496 15.098 -99.200 -91.000 HIS 105 0.900 10.619 9.142 17.790 -99.200 -91.000 HIS 106 0.900 14.034 10.466 23.276 -99.200 -91.000 HIS 107 0.900 10.953 4.026 18.704 -99.200 -91.000 HIS 108 0.900 11.094 -1.380 22.430 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n91A4 MET 1 HA -0.00 -0.06 0.19 -0.75 4.52 3.90 1n91A4 MET 1 HB2 -0.00 0.04 -0.09 -0.04 2.15 2.06 1n91A4 MET 1 HB3 -0.00 -0.07 0.07 -0.04 2.03 1.99 1n91A4 MET 1 HG2 -0.00 0.02 0.03 -0.04 2.63 2.63 1n91A4 MET 1 HG3 -0.00 0.00 0.00 -0.04 2.56 2.52 1n91A4 MET 1 HE3 0.00 0.01 0.01 -0.04 2.10 2.08 1n91A4 ASP 2 H -0.00 0.11 0.05 -0.55 8.40 8.01 1n91A4 ASP 2 HA -0.00 -0.01 0.23 -0.75 4.63 4.09 1n91A4 ASP 2 HB2 -0.00 0.18 0.14 -0.04 2.71 2.98 1n91A4 ASP 2 HB3 -0.00 -0.03 0.12 -0.04 2.70 2.74 1n91A4 GLY 3 H -0.00 -0.05 -0.55 -0.55 8.43 7.29 1n91A4 GLY 3 HA2 -0.00 0.15 0.35 -0.51 4.01 4.00 1n91A4 GLY 3 HA3 -0.00 -0.09 0.30 -0.51 4.01 3.71 1n91A4 VAL 4 H -0.00 -0.04 0.12 -0.55 8.24 7.76 1n91A4 VAL 4 HA -0.01 0.26 0.85 -0.75 4.13 4.47 1n91A4 VAL 4 HB 0.00 -0.02 0.05 -0.04 2.12 2.10 1n91A4 VAL 4 HG13 0.00 -0.00 -0.01 -0.04 0.97 0.92 1n91A4 VAL 4 HG23 -0.00 -0.01 -0.20 -0.04 0.95 0.70 1n91A4 MET 5 H -0.01 -0.10 0.13 -0.55 8.47 7.95 1n91A4 MET 5 HA -0.04 0.29 0.86 -0.75 4.52 4.88 1n91A4 MET 5 HB2 -0.01 0.05 0.06 -0.04 2.15 2.21 1n91A4 MET 5 HB3 -0.02 0.04 0.09 -0.04 2.03 2.11 1n91A4 MET 5 HG2 -0.00 -0.12 0.26 -0.04 2.63 2.72 1n91A4 MET 5 HG3 -0.00 0.08 0.13 -0.04 2.56 2.72 1n91A4 MET 5 HE3 0.01 0.02 0.03 -0.04 2.10 2.13 1n91A4 SER 6 H -0.04 0.38 0.18 -0.55 8.46 8.43 1n91A4 SER 6 HA -0.01 0.11 1.01 -0.75 4.49 4.85 1n91A4 SER 6 HB2 -0.01 0.07 -0.06 -0.04 3.95 3.91 1n91A4 SER 6 HB3 -0.01 -0.06 -0.03 -0.04 3.93 3.79 1n91A4 ALA 7 H 0.01 0.06 0.19 -0.55 8.40 8.12 1n91A4 ALA 7 HA 0.03 0.03 0.31 -0.75 4.34 3.96 1n91A4 ALA 7 HB3 0.02 -0.01 -0.13 -0.04 1.41 1.24 1n91A4 VAL 8 H 0.01 0.11 0.23 -0.55 8.24 8.03 1n91A4 VAL 8 HA 0.01 0.34 0.80 -0.75 4.13 4.54 1n91A4 VAL 8 HB 0.03 0.09 -0.13 -0.04 2.12 2.07 1n91A4 VAL 8 HG13 0.02 -0.01 -0.18 -0.04 0.97 0.76 1n91A4 VAL 8 HG23 0.02 0.02 -0.12 -0.04 0.95 0.83 1n91A4 THR 9 H 0.00 0.40 0.25 -0.55 8.28 8.39 1n91A4 THR 9 HA 0.00 0.15 0.76 -0.75 4.39 4.55 1n91A4 THR 9 HB 0.00 -0.03 0.05 -0.04 4.32 4.30 1n91A4 THR 9 HG23 -0.00 -0.00 -0.19 -0.04 1.22 0.99 1n91A4 VAL 10 H 0.01 0.22 0.13 -0.55 8.24 8.05 1n91A4 VAL 10 HA 0.01 0.12 0.96 -0.75 4.13 4.46 1n91A4 VAL 10 HB 0.01 0.15 0.14 -0.04 2.12 2.37 1n91A4 VAL 10 HG13 0.02 -0.01 -0.01 -0.04 0.97 0.94 1n91A4 VAL 10 HG23 0.01 -0.00 0.18 -0.04 0.95 1.09 1n91A4 ASN 11 H -0.00 0.16 0.12 -0.55 8.53 8.26 1n91A4 ASN 11 HA -0.00 0.17 0.49 -0.75 4.76 4.67 1n91A4 ASN 11 HB2 -0.01 -0.21 0.03 -0.04 2.88 2.66 1n91A4 ASN 11 HB3 -0.00 -0.04 0.16 -0.04 2.79 2.87 1n91A4 ASN 11 HD21 -0.00 0.01 -0.03 -0.04 7.03 6.97 1n91A4 ASN 11 HD22 -0.01 0.03 -0.07 -0.04 7.74 7.65 1n91A4 ASP 12 H -0.00 0.13 0.13 -0.55 8.40 8.11 1n91A4 ASP 12 HA 0.00 0.29 0.81 -0.75 4.63 4.98 1n91A4 ASP 12 HB2 -0.00 -0.04 0.08 -0.04 2.71 2.71 1n91A4 ASP 12 HB3 0.00 0.04 0.18 -0.04 2.70 2.88 1n91A4 ASP 13 H -0.00 -0.14 -0.16 -0.55 8.40 7.55 1n91A4 ASP 13 HA -0.00 0.26 0.88 -0.75 4.63 5.02 1n91A4 ASP 13 HB2 -0.00 0.02 -0.08 -0.04 2.71 2.61 1n91A4 ASP 13 HB3 -0.01 -0.05 -0.04 -0.04 2.70 2.56 1n91A4 GLY 14 H -0.00 -0.11 -0.14 -0.55 8.43 7.63 1n91A4 GLY 14 HA2 0.01 0.11 0.29 -0.51 4.01 3.91 1n91A4 GLY 14 HA3 -0.02 0.24 0.56 -0.51 4.01 4.29 1n91A4 LEU 15 H -0.05 0.44 0.16 -0.55 8.37 8.38 1n91A4 LEU 15 HA -0.01 0.14 0.97 -0.75 4.35 4.69 1n91A4 LEU 15 HB2 -0.01 -0.02 -0.11 -0.04 1.64 1.46 1n91A4 LEU 15 HB3 0.02 0.09 -0.07 -0.04 1.64 1.64 1n91A4 LEU 15 HG -0.12 0.05 0.22 -0.04 1.64 1.75 1n91A4 LEU 15 HD13 -0.25 -0.01 -0.07 -0.04 0.93 0.57 1n91A4 LEU 15 HD23 0.13 0.00 -0.16 -0.04 0.89 0.82 1n91A4 VAL 16 H -0.02 0.86 0.38 -0.55 8.24 8.92 1n91A4 VAL 16 HA -0.04 0.31 1.00 -0.75 4.13 4.65 1n91A4 VAL 16 HB -0.01 -0.02 0.23 -0.04 2.12 2.28 1n91A4 VAL 16 HG13 -0.00 0.00 -0.20 -0.04 0.97 0.72 1n91A4 VAL 16 HG23 -0.01 -0.02 -0.10 -0.04 0.95 0.77 1n91A4 LEU 17 H -0.06 0.82 0.39 -0.55 8.37 8.97 1n91A4 LEU 17 HA 0.00 0.10 0.79 -0.75 4.35 4.49 1n91A4 LEU 17 HB2 -0.05 -0.00 0.03 -0.04 1.64 1.58 1n91A4 LEU 17 HB3 -0.06 -0.02 0.19 -0.04 1.64 1.71 1n91A4 LEU 17 HG 0.02 -0.05 -0.35 -0.04 1.64 1.22 1n91A4 LEU 17 HD13 0.05 0.05 -0.10 -0.04 0.93 0.90 1n91A4 LEU 17 HD23 0.05 -0.02 -0.10 -0.04 0.89 0.79 1n91A4 ARG 18 H 0.02 0.69 0.45 -0.55 8.46 9.07 1n91A4 ARG 18 HA 0.04 0.43 1.11 -0.75 4.34 5.16 1n91A4 ARG 18 HB2 0.04 -0.13 0.02 -0.04 1.90 1.78 1n91A4 ARG 18 HB3 0.05 0.01 0.04 -0.04 1.80 1.85 1n91A4 ARG 18 HG2 0.02 -0.05 -0.33 -0.04 1.67 1.28 1n91A4 ARG 18 HG3 0.02 0.12 -0.26 -0.04 1.67 1.50 1n91A4 ARG 18 HD2 0.02 -0.09 -0.16 -0.04 3.22 2.95 1n91A4 ARG 18 HD3 0.02 0.01 -0.13 -0.04 3.22 3.08 1n91A4 LEU 19 H 0.07 0.45 0.33 -0.55 8.37 8.67 1n91A4 LEU 19 HA 0.10 0.09 0.80 -0.75 4.35 4.58 1n91A4 LEU 19 HB2 0.09 0.01 0.06 -0.04 1.64 1.76 1n91A4 LEU 19 HB3 0.07 0.06 -0.24 -0.04 1.64 1.49 1n91A4 LEU 19 HG 0.05 0.01 -0.20 -0.04 1.64 1.46 1n91A4 LEU 19 HD13 0.05 -0.01 -0.23 -0.04 0.93 0.70 1n91A4 LEU 19 HD23 0.05 -0.01 -0.30 -0.04 0.89 0.59 1n91A4 TYR 20 H 0.18 0.73 0.35 -0.55 8.29 9.00 1n91A4 TYR 20 HA 0.02 0.26 0.86 -0.75 4.56 4.94 1n91A4 TYR 20 HB2 0.04 -0.15 0.06 -0.04 3.06 2.97 1n91A4 TYR 20 HB3 0.02 -0.04 0.24 -0.04 2.98 3.16 1n91A4 TYR 20 HD2 0.03 -0.01 -0.09 -0.04 7.15 7.03 1n91A4 TYR 20 HE2 0.03 -0.04 -0.05 -0.04 6.85 6.75 1n91A4 ILE 21 H -0.11 0.59 0.17 -0.55 8.25 8.35 1n91A4 ILE 21 HA -0.06 -0.03 0.57 -0.75 4.18 3.91 1n91A4 ILE 21 HB -0.11 0.19 0.11 -0.04 1.89 2.04 1n91A4 ILE 21 HG12 -0.01 -0.06 -0.13 -0.04 1.49 1.26 1n91A4 ILE 21 HG13 -0.02 0.02 -0.08 -0.04 1.21 1.08 1n91A4 ILE 21 HG23 -0.09 -0.02 -0.21 -0.04 0.93 0.57 1n91A4 ILE 21 HD13 -0.02 -0.03 -0.07 -0.04 0.88 0.72 1n91A4 GLN 22 H -0.07 0.36 0.30 -0.55 8.47 8.52 1n91A4 GLN 22 HA -0.14 0.21 0.90 -0.75 4.36 4.57 1n91A4 GLN 22 HB2 -0.04 0.02 -0.05 -0.04 2.15 2.04 1n91A4 GLN 22 HB3 -0.04 -0.12 0.17 -0.04 2.02 1.99 1n91A4 GLN 22 HG2 -0.09 0.00 -0.02 -0.04 2.40 2.26 1n91A4 GLN 22 HG3 -0.00 -0.06 -0.05 -0.04 2.39 2.23 1n91A4 GLN 22 HE21 -0.03 -0.20 -0.26 -0.04 6.97 6.44 1n91A4 GLN 22 HE22 -0.04 0.30 -0.25 -0.04 7.69 7.67 1n91A4 PRO 23 HA -0.05 0.04 0.53 -0.51 4.44 4.44 1n91A4 PRO 23 HB2 -0.06 0.04 -0.17 -0.04 2.28 2.05 1n91A4 PRO 23 HB3 -0.06 -0.03 -0.04 -0.04 2.02 1.85 1n91A4 PRO 23 HG2 -0.08 0.05 -0.06 -0.04 2.03 1.91 1n91A4 PRO 23 HG3 -0.08 0.00 -0.10 -0.04 2.03 1.81 1n91A4 PRO 23 HD2 -0.10 0.11 0.12 -0.04 3.68 3.77 1n91A4 PRO 23 HD3 -0.13 0.25 -0.29 -0.04 3.65 3.44 1n91A4 LYS 24 H -0.05 0.20 0.18 -0.55 8.42 8.20 1n91A4 LYS 24 HA -0.03 -0.04 0.21 -0.75 4.32 3.70 1n91A4 LYS 24 HB2 -0.03 0.26 0.29 -0.04 1.87 2.35 1n91A4 LYS 24 HB3 -0.03 -0.05 0.14 -0.04 1.79 1.81 1n91A4 LYS 24 HG2 -0.04 -0.06 -0.07 -0.04 1.46 1.25 1n91A4 LYS 24 HG3 -0.04 -0.04 -0.51 -0.04 1.46 0.82 1n91A4 LYS 24 HD2 -0.03 -0.00 -0.03 -0.04 1.69 1.59 1n91A4 LYS 24 HD3 -0.03 -0.08 -0.05 -0.04 1.68 1.48 1n91A4 LYS 24 HE2 -0.05 -0.06 -0.12 -0.04 2.99 2.73 1n91A4 LYS 24 HE3 -0.04 0.29 -0.18 -0.04 2.99 3.01 1n91A4 ALA 25 H -0.03 0.11 -0.01 -0.55 8.40 7.92 1n91A4 ALA 25 HA -0.02 0.23 0.75 -0.75 4.34 4.55 1n91A4 ALA 25 HB3 -0.03 -0.01 -0.03 -0.04 1.41 1.30 1n91A4 SER 26 H -0.02 0.01 -0.02 -0.55 8.46 7.88 1n91A4 SER 26 HA -0.01 0.04 0.29 -0.75 4.49 4.06 1n91A4 SER 26 HB2 -0.01 0.17 0.41 -0.04 3.95 4.47 1n91A4 SER 26 HB3 -0.01 -0.03 -0.27 -0.04 3.93 3.58 1n91A4 ARG 27 H -0.03 0.22 0.07 -0.55 8.46 8.16 1n91A4 ARG 27 HA -0.02 0.05 0.58 -0.75 4.34 4.19 1n91A4 ARG 27 HB2 -0.01 -0.01 -0.12 -0.04 1.90 1.72 1n91A4 ARG 27 HB3 -0.02 0.03 -0.06 -0.04 1.80 1.71 1n91A4 ARG 27 HG2 0.00 0.09 0.21 -0.04 1.67 1.93 1n91A4 ARG 27 HG3 -0.00 -0.03 -0.55 -0.04 1.67 1.04 1n91A4 ARG 27 HD2 0.01 -0.03 -0.08 -0.04 3.22 3.08 1n91A4 ARG 27 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 1n91A4 ASP 28 H -0.13 0.14 0.14 -0.55 8.40 8.00 1n91A4 ASP 28 HA -0.23 0.22 0.46 -0.75 4.63 4.32 1n91A4 ASP 28 HB2 -1.41 0.05 0.10 -0.04 2.71 1.41 1n91A4 ASP 28 HB3 -0.72 -0.06 0.07 -0.04 2.70 1.95 1n91A4 SER 29 H -0.10 0.58 0.46 -0.55 8.46 8.86 1n91A4 SER 29 HA 0.00 0.16 0.91 -0.75 4.49 4.81 1n91A4 SER 29 HB2 0.01 -0.00 -0.00 -0.04 3.95 3.91 1n91A4 SER 29 HB3 -0.01 0.06 -0.12 -0.04 3.93 3.82 1n91A4 ILE 30 H 0.06 0.26 0.04 -0.55 8.25 8.06 1n91A4 ILE 30 HA 0.04 0.15 0.77 -0.75 4.18 4.38 1n91A4 ILE 30 HB 0.07 0.01 0.22 -0.04 1.89 2.15 1n91A4 ILE 30 HG12 0.14 -0.01 0.04 -0.04 1.49 1.62 1n91A4 ILE 30 HG13 0.09 0.04 0.10 -0.04 1.21 1.40 1n91A4 ILE 30 HG23 0.10 0.01 -0.11 -0.04 0.93 0.89 1n91A4 ILE 30 HD13 0.13 0.01 0.00 -0.04 0.88 0.99 1n91A4 VAL 31 H 0.02 0.43 -0.28 -0.55 8.24 7.86 1n91A4 VAL 31 HA 0.03 0.16 0.68 -0.75 4.13 4.25 1n91A4 VAL 31 HB 0.02 -0.07 -0.03 -0.04 2.12 2.00 1n91A4 VAL 31 HG13 0.01 0.02 -0.06 -0.04 0.97 0.90 1n91A4 VAL 31 HG23 0.02 0.01 0.08 -0.04 0.95 1.01 1n91A4 GLY 32 H 0.04 0.10 -0.29 -0.55 8.43 7.74 1n91A4 GLY 32 HA2 0.02 0.20 0.71 -0.51 4.01 4.43 1n91A4 GLY 32 HA3 0.04 0.03 0.36 -0.51 4.01 3.92 1n91A4 LEU 33 H 0.06 0.16 -0.10 -0.55 8.37 7.94 1n91A4 LEU 33 HA 0.09 -0.14 0.51 -0.75 4.35 4.05 1n91A4 LEU 33 HB2 0.06 0.03 0.12 -0.04 1.64 1.81 1n91A4 LEU 33 HB3 0.06 0.09 0.02 -0.04 1.64 1.77 1n91A4 LEU 33 HG 0.06 0.11 0.04 -0.04 1.64 1.81 1n91A4 LEU 33 HD13 0.06 0.01 0.02 -0.04 0.93 0.99 1n91A4 LEU 33 HD23 0.08 -0.01 -0.08 -0.04 0.89 0.84 1n91A4 HIS 34 H 0.14 0.33 0.28 -0.55 8.41 8.62 1n91A4 HIS 34 HA 0.01 0.18 0.91 -0.75 4.63 4.97 1n91A4 HIS 34 HB2 0.00 0.16 -0.05 -0.04 3.26 3.34 1n91A4 HIS 34 HB3 -0.00 -0.14 0.08 -0.04 3.20 3.10 1n91A4 HIS 34 HD2 -0.04 0.08 -0.06 -0.04 6.97 6.91 1n91A4 HIS 34 HE1 -0.03 0.03 0.05 -0.04 7.75 7.75 1n91A4 GLY 35 H 0.03 0.15 0.17 -0.55 8.43 8.24 1n91A4 GLY 35 HA2 -0.09 0.14 0.42 -0.51 4.01 3.97 1n91A4 GLY 35 HA3 -0.16 -0.02 0.34 -0.51 4.01 3.66 1n91A4 ASP 36 H -0.98 -0.12 -0.25 -0.55 8.40 6.51 1n91A4 ASP 36 HA -0.14 0.15 0.99 -0.75 4.63 4.87 1n91A4 ASP 36 HB2 -0.24 -0.06 0.00 -0.04 2.71 2.38 1n91A4 ASP 36 HB3 -0.11 0.05 0.18 -0.04 2.70 2.78 1n91A4 GLU 37 H -0.11 -0.09 -0.16 -0.55 8.60 7.70 1n91A4 GLU 37 HA 0.03 0.28 0.71 -0.75 4.29 4.55 1n91A4 GLU 37 HB2 0.15 -0.04 -0.05 -0.04 2.09 2.11 1n91A4 GLU 37 HB3 0.03 -0.05 0.10 -0.04 1.99 2.02 1n91A4 GLU 37 HG2 0.00 0.27 -0.16 -0.04 2.34 2.41 1n91A4 GLU 37 HG3 0.11 -0.21 -0.58 -0.04 2.34 1.61 1n91A4 VAL 38 H 0.10 0.19 0.14 -0.55 8.24 8.13 1n91A4 VAL 38 HA 0.10 -0.01 0.89 -0.75 4.13 4.34 1n91A4 VAL 38 HB 0.09 0.02 0.25 -0.04 2.12 2.44 1n91A4 VAL 38 HG13 0.09 -0.02 -0.20 -0.04 0.97 0.79 1n91A4 VAL 38 HG23 0.06 0.06 -0.15 -0.04 0.95 0.88 1n91A4 LYS 39 H 0.10 0.27 -0.34 -0.55 8.42 7.89 1n91A4 LYS 39 HA 0.16 0.42 1.07 -0.75 4.32 5.21 1n91A4 LYS 39 HB2 0.08 0.29 0.15 -0.04 1.87 2.35 1n91A4 LYS 39 HB3 0.08 -0.05 0.05 -0.04 1.79 1.83 1n91A4 LYS 39 HG2 0.29 0.13 0.01 -0.04 1.46 1.85 1n91A4 LYS 39 HG3 0.24 -0.07 -0.08 -0.04 1.46 1.50 1n91A4 LYS 39 HD2 0.17 -0.00 -0.04 -0.04 1.69 1.78 1n91A4 LYS 39 HD3 0.04 -0.01 -0.01 -0.04 1.68 1.66 1n91A4 LYS 39 HE2 0.05 -0.03 -0.03 -0.04 2.99 2.94 1n91A4 LYS 39 HE3 0.10 0.04 -0.08 -0.04 2.99 3.02 1n91A4 VAL 40 H 0.06 0.50 0.13 -0.55 8.24 8.37 1n91A4 VAL 40 HA 0.02 0.18 1.00 -0.75 4.13 4.58 1n91A4 VAL 40 HB 0.05 -0.03 -0.19 -0.04 2.12 1.91 1n91A4 VAL 40 HG13 0.01 0.02 -0.11 -0.04 0.97 0.84 1n91A4 VAL 40 HG23 -0.04 -0.02 -0.43 -0.04 0.95 0.42 1n91A4 ALA 41 H -0.02 0.67 0.29 -0.55 8.40 8.79 1n91A4 ALA 41 HA -0.04 0.45 0.98 -0.75 4.34 4.98 1n91A4 ALA 41 HB3 -0.02 0.01 0.19 -0.04 1.41 1.55 1n91A4 ILE 42 H -0.06 0.31 -0.04 -0.55 8.25 7.91 1n91A4 ILE 42 HA -0.13 0.01 0.50 -0.75 4.18 3.81 1n91A4 ILE 42 HB -0.07 0.04 -0.05 -0.04 1.89 1.78 1n91A4 ILE 42 HG12 0.05 -0.16 -0.07 -0.04 1.49 1.27 1n91A4 ILE 42 HG13 -0.00 -0.04 0.05 -0.04 1.21 1.18 1n91A4 ILE 42 HG23 -0.04 0.02 -0.16 -0.04 0.93 0.71 1n91A4 ILE 42 HD13 0.06 0.04 -0.04 -0.04 0.88 0.89 1n91A4 THR 43 H 0.00 0.16 0.05 -0.55 8.28 7.94 1n91A4 THR 43 HA -0.03 -0.02 0.63 -0.75 4.39 4.21 1n91A4 THR 43 HB -0.01 -0.10 -0.44 -0.04 4.32 3.73 1n91A4 THR 43 HG23 0.12 0.00 0.01 -0.04 1.22 1.31 1n91A4 ALA 44 H -0.03 0.02 -0.63 -0.55 8.40 7.21 1n91A4 ALA 44 HA -0.22 0.21 0.73 -0.75 4.34 4.31 1n91A4 ALA 44 HB3 -0.10 0.00 -0.04 -0.04 1.41 1.23 1n91A4 PRO 45 HA -0.05 0.17 0.43 -0.51 4.44 4.48 1n91A4 PRO 45 HB2 -0.05 -0.16 0.08 -0.04 2.28 2.11 1n91A4 PRO 45 HB3 -0.05 0.10 0.12 -0.04 2.02 2.15 1n91A4 PRO 45 HG2 -0.07 -0.04 0.07 -0.04 2.03 1.94 1n91A4 PRO 45 HG3 -0.08 0.12 0.07 -0.04 2.03 2.10 1n91A4 PRO 45 HD2 -0.11 -0.00 0.05 -0.04 3.68 3.58 1n91A4 PRO 45 HD3 -0.17 0.19 0.20 -0.04 3.65 3.82 1n91A4 PRO 46 HA -0.05 0.19 0.44 -0.51 4.44 4.51 1n91A4 PRO 46 HB2 -0.03 -0.01 0.06 -0.04 2.28 2.25 1n91A4 PRO 46 HB3 -0.04 0.08 0.12 -0.04 2.02 2.14 1n91A4 PRO 46 HG2 -0.03 0.03 0.05 -0.04 2.03 2.04 1n91A4 PRO 46 HG3 -0.03 0.10 0.05 -0.04 2.03 2.10 1n91A4 PRO 46 HD2 -0.04 0.06 0.15 -0.04 3.68 3.82 1n91A4 PRO 46 HD3 -0.04 0.13 0.21 -0.04 3.65 3.92 1n91A4 VAL 47 H -0.04 -0.02 -0.61 -0.55 8.24 7.01 1n91A4 VAL 47 HA -0.03 0.22 0.81 -0.75 4.13 4.38 1n91A4 VAL 47 HB -0.03 0.09 0.01 -0.04 2.12 2.15 1n91A4 VAL 47 HG13 -0.04 -0.10 -0.09 -0.04 0.97 0.71 1n91A4 VAL 47 HG23 -0.02 -0.03 0.06 -0.04 0.95 0.92 1n91A4 ASP 48 H -0.02 0.16 0.17 -0.55 8.40 8.16 1n91A4 ASP 48 HA -0.02 0.23 0.54 -0.75 4.63 4.63 1n91A4 ASP 48 HB2 -0.01 -0.04 0.12 -0.04 2.71 2.74 1n91A4 ASP 48 HB3 -0.01 0.06 0.10 -0.04 2.70 2.80 1n91A4 GLY 49 H -0.01 0.12 0.05 -0.55 8.43 8.05 1n91A4 GLY 49 HA2 -0.00 0.09 0.31 -0.51 4.01 3.90 1n91A4 GLY 49 HA3 -0.01 0.07 0.28 -0.51 4.01 3.83 1n91A4 GLN 50 H -0.03 -0.01 -0.48 -0.55 8.47 7.41 1n91A4 GLN 50 HA -0.05 0.12 0.52 -0.75 4.36 4.19 1n91A4 GLN 50 HB2 -0.07 -0.01 0.06 -0.04 2.15 2.09 1n91A4 GLN 50 HB3 -0.12 0.04 0.04 -0.04 2.02 1.94 1n91A4 GLN 50 HG2 -0.04 -0.09 -0.07 -0.04 2.40 2.17 1n91A4 GLN 50 HG3 -0.05 0.00 0.01 -0.04 2.39 2.31 1n91A4 GLN 50 HE21 -0.07 -0.01 0.03 -0.04 6.97 6.88 1n91A4 GLN 50 HE22 -0.06 0.04 0.01 -0.04 7.69 7.64 1n91A4 ALA 51 H -0.04 0.42 -0.03 -0.55 8.40 8.20 1n91A4 ALA 51 HA -0.03 -0.08 0.45 -0.75 4.34 3.93 1n91A4 ALA 51 HB3 -0.03 0.06 0.12 -0.04 1.41 1.52 1n91A4 ASN 52 H -0.00 0.48 0.16 -0.55 8.53 8.62 1n91A4 ASN 52 HA 0.02 -0.02 0.30 -0.75 4.76 4.30 1n91A4 ASN 52 HB2 0.00 -0.05 0.07 -0.04 2.88 2.87 1n91A4 ASN 52 HB3 0.01 0.05 -0.13 -0.04 2.79 2.68 1n91A4 ASN 52 HD21 0.00 -0.03 0.01 -0.04 7.03 6.96 1n91A4 ASN 52 HD22 0.01 0.01 0.00 -0.04 7.74 7.72 1n91A4 SER 53 H 0.02 0.30 -0.67 -0.55 8.46 7.57 1n91A4 SER 53 HA 0.05 0.00 0.37 -0.75 4.49 4.16 1n91A4 SER 53 HB2 0.03 0.17 0.25 -0.04 3.95 4.35 1n91A4 SER 53 HB3 0.08 -0.08 0.00 -0.04 3.93 3.89 1n91A4 HIS 54 H 0.13 0.56 -0.02 -0.55 8.41 8.54 1n91A4 HIS 54 HA 0.04 0.00 0.42 -0.75 4.63 4.35 1n91A4 HIS 54 HB2 -0.01 0.22 0.28 -0.04 3.26 3.71 1n91A4 HIS 54 HB3 -0.00 -0.09 0.01 -0.04 3.20 3.08 1n91A4 HIS 54 HD2 -0.06 -0.20 -0.07 -0.04 6.97 6.58 1n91A4 HIS 54 HE1 0.01 0.03 -0.00 -0.04 7.75 7.75 1n91A4 LEU 55 H 0.13 0.63 -0.05 -0.55 8.37 8.53 1n91A4 LEU 55 HA 0.12 -0.06 0.31 -0.75 4.35 3.97 1n91A4 LEU 55 HB2 0.05 0.11 0.01 -0.04 1.64 1.77 1n91A4 LEU 55 HB3 0.05 0.07 -0.02 -0.04 1.64 1.70 1n91A4 LEU 55 HG 0.03 0.03 -0.11 -0.04 1.64 1.55 1n91A4 LEU 55 HD13 0.08 -0.01 -0.13 -0.04 0.93 0.83 1n91A4 LEU 55 HD23 0.04 -0.01 -0.08 -0.04 0.89 0.80 1n91A4 VAL 56 H 0.06 0.59 -0.19 -0.55 8.24 8.15 1n91A4 VAL 56 HA 0.03 -0.03 0.32 -0.75 4.13 3.70 1n91A4 VAL 56 HB 0.04 0.22 0.17 -0.04 2.12 2.51 1n91A4 VAL 56 HG13 0.03 -0.02 -0.08 -0.04 0.97 0.85 1n91A4 VAL 56 HG23 0.02 -0.02 0.05 -0.04 0.95 0.96 1n91A4 LYS 57 H 0.08 0.38 -0.65 -0.55 8.42 7.67 1n91A4 LYS 57 HA 0.03 0.07 0.64 -0.75 4.32 4.30 1n91A4 LYS 57 HB2 0.06 0.17 0.14 -0.04 1.87 2.21 1n91A4 LYS 57 HB3 -0.01 -0.09 0.24 -0.04 1.79 1.88 1n91A4 LYS 57 HG2 0.01 -0.04 -0.07 -0.04 1.46 1.32 1n91A4 LYS 57 HG3 0.03 0.00 0.02 -0.04 1.46 1.47 1n91A4 LYS 57 HD2 0.03 -0.01 -0.02 -0.04 1.69 1.65 1n91A4 LYS 57 HD3 0.07 0.01 -0.03 -0.04 1.68 1.69 1n91A4 LYS 57 HE2 -0.09 -0.01 -0.03 -0.04 2.99 2.82 1n91A4 LYS 57 HE3 -0.00 -0.00 -0.03 -0.04 2.99 2.92 1n91A4 PHE 58 H 0.12 0.78 0.24 -0.55 8.34 8.93 1n91A4 PHE 58 HA -0.06 0.03 0.38 -0.75 4.62 4.22 1n91A4 PHE 58 HB2 -0.12 -0.03 0.07 -0.04 3.15 3.03 1n91A4 PHE 58 HB3 -0.02 0.01 0.02 -0.04 3.06 3.03 1n91A4 PHE 58 HD2 -0.04 0.00 -0.06 -0.04 7.28 7.14 1n91A4 PHE 58 HE2 -0.01 -0.01 -0.03 -0.04 7.38 7.30 1n91A4 PHE 58 HZ -0.00 0.04 0.00 -0.04 7.32 7.31 1n91A4 LEU 59 H 0.13 0.72 -0.17 -0.55 8.37 8.51 1n91A4 LEU 59 HA 0.05 0.05 0.63 -0.75 4.35 4.32 1n91A4 LEU 59 HB2 0.12 -0.04 0.01 -0.04 1.64 1.69 1n91A4 LEU 59 HB3 0.05 0.08 -0.07 -0.04 1.64 1.66 1n91A4 LEU 59 HG 0.18 -0.05 -0.01 -0.04 1.64 1.72 1n91A4 LEU 59 HD13 0.16 -0.01 -0.05 -0.04 0.93 0.99 1n91A4 LEU 59 HD23 -0.12 0.00 -0.13 -0.04 0.89 0.60 1n91A4 GLY 60 H 0.04 0.24 -0.40 -0.55 8.43 7.77 1n91A4 GLY 60 HA2 0.05 -0.06 0.32 -0.51 4.01 3.81 1n91A4 GLY 60 HA3 0.03 0.33 0.38 -0.51 4.01 4.24 1n91A4 LYS 61 H -0.02 0.65 -0.31 -0.55 8.42 8.18 1n91A4 LYS 61 HA -0.02 0.11 0.57 -0.75 4.32 4.22 1n91A4 LYS 61 HB2 -0.05 -0.05 0.04 -0.04 1.87 1.76 1n91A4 LYS 61 HB3 -0.04 0.04 0.06 -0.04 1.79 1.82 1n91A4 LYS 61 HG2 -0.20 0.11 0.08 -0.04 1.46 1.41 1n91A4 LYS 61 HG3 -0.18 -0.04 -0.22 -0.04 1.46 0.98 1n91A4 LYS 61 HD2 -0.05 -0.02 -0.21 -0.04 1.69 1.38 1n91A4 LYS 61 HD3 -0.21 -0.06 0.02 -0.04 1.68 1.38 1n91A4 LYS 61 HE2 -0.07 0.01 -0.04 -0.04 2.99 2.85 1n91A4 LYS 61 HE3 -0.03 -0.01 -0.04 -0.04 2.99 2.87 1n91A4 GLN 62 H -0.11 0.24 -0.21 -0.55 8.47 7.84 1n91A4 GLN 62 HA -0.15 0.06 0.51 -0.75 4.36 4.03 1n91A4 GLN 62 HB2 -0.12 0.04 0.27 -0.04 2.15 2.30 1n91A4 GLN 62 HB3 -0.17 -0.09 0.03 -0.04 2.02 1.76 1n91A4 GLN 62 HG2 -0.30 -0.03 0.02 -0.04 2.40 2.05 1n91A4 GLN 62 HG3 -0.67 0.25 0.16 -0.04 2.39 2.08 1n91A4 GLN 62 HE21 -0.17 0.05 0.03 -0.04 6.97 6.85 1n91A4 GLN 62 HE22 -0.12 -0.08 0.02 -0.04 7.69 7.47 1n91A4 PHE 63 H 0.13 0.79 0.05 -0.55 8.34 8.76 1n91A4 PHE 63 HA -0.04 0.39 0.72 -0.75 4.62 4.94 1n91A4 PHE 63 HB2 -0.03 0.20 0.13 -0.04 3.15 3.41 1n91A4 PHE 63 HB3 -0.02 -0.16 0.03 -0.04 3.06 2.87 1n91A4 PHE 63 HD2 -0.02 -0.09 0.06 -0.04 7.28 7.19 1n91A4 PHE 63 HE2 -0.01 -0.07 -0.03 -0.04 7.38 7.23 1n91A4 PHE 63 HZ -0.01 -0.06 -0.02 -0.04 7.32 7.20 1n91A4 ARG 64 H 0.05 0.10 -0.59 -0.55 8.46 7.47 1n91A4 ARG 64 HA 0.02 0.16 0.40 -0.75 4.34 4.16 1n91A4 ARG 64 HB2 -0.01 0.05 -0.56 -0.04 1.90 1.35 1n91A4 ARG 64 HB3 0.01 -0.09 0.13 -0.04 1.80 1.81 1n91A4 ARG 64 HG2 -0.01 -0.06 0.08 -0.04 1.67 1.64 1n91A4 ARG 64 HG3 -0.03 0.25 -0.05 -0.04 1.67 1.80 1n91A4 ARG 64 HD2 -0.03 -0.03 -0.02 -0.04 3.22 3.09 1n91A4 ARG 64 HD3 -0.04 0.00 -0.11 -0.04 3.22 3.04 1n91A4 VAL 65 H 0.14 -0.12 -0.79 -0.55 8.24 6.92 1n91A4 VAL 65 HA 0.05 0.11 0.43 -0.75 4.13 3.97 1n91A4 VAL 65 HB 0.02 -0.03 0.10 -0.04 2.12 2.16 1n91A4 VAL 65 HG13 0.12 0.08 -0.03 -0.04 0.97 1.10 1n91A4 VAL 65 HG23 0.01 -0.01 -0.19 -0.04 0.95 0.72 1n91A4 ALA 66 H 0.02 0.15 0.16 -0.55 8.40 8.18 1n91A4 ALA 66 HA 0.01 0.25 0.69 -0.75 4.34 4.53 1n91A4 ALA 66 HB3 0.01 -0.01 0.11 -0.04 1.41 1.48 1n91A4 LYS 67 H 0.01 0.21 0.19 -0.55 8.42 8.27 1n91A4 LYS 67 HA 0.01 0.17 0.49 -0.75 4.32 4.24 1n91A4 LYS 67 HB2 0.01 0.03 0.10 -0.04 1.87 1.98 1n91A4 LYS 67 HB3 0.01 0.07 0.13 -0.04 1.79 1.95 1n91A4 LYS 67 HG2 0.01 0.05 0.07 -0.04 1.46 1.54 1n91A4 LYS 67 HG3 0.01 -0.19 0.10 -0.04 1.46 1.33 1n91A4 LYS 67 HD2 0.00 -0.00 -0.06 -0.04 1.69 1.59 1n91A4 LYS 67 HD3 0.00 0.02 -0.20 -0.04 1.68 1.47 1n91A4 LYS 67 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.93 1n91A4 LYS 67 HE3 0.01 0.02 0.00 -0.04 2.99 2.98 1n91A4 SER 68 H 0.00 0.02 -0.23 -0.55 8.46 7.70 1n91A4 SER 68 HA -0.00 0.18 0.56 -0.75 4.49 4.48 1n91A4 SER 68 HB2 0.00 -0.06 0.07 -0.04 3.95 3.92 1n91A4 SER 68 HB3 -0.00 0.05 -0.05 -0.04 3.93 3.89 1n91A4 GLN 69 H -0.00 0.15 -0.53 -0.55 8.47 7.54 1n91A4 GLN 69 HA -0.01 0.14 0.74 -0.75 4.36 4.47 1n91A4 GLN 69 HB2 -0.01 -0.02 0.12 -0.04 2.15 2.20 1n91A4 GLN 69 HB3 -0.02 0.16 0.20 -0.04 2.02 2.32 1n91A4 GLN 69 HG2 -0.00 -0.00 -0.12 -0.04 2.40 2.23 1n91A4 GLN 69 HG3 -0.00 -0.18 -0.16 -0.04 2.39 2.01 1n91A4 GLN 69 HE21 0.01 -0.06 -0.03 -0.04 6.97 6.84 1n91A4 GLN 69 HE22 0.01 0.08 0.02 -0.04 7.69 7.76 1n91A4 VAL 70 H -0.01 0.15 -0.44 -0.55 8.24 7.39 1n91A4 VAL 70 HA -0.06 0.24 0.89 -0.75 4.13 4.45 1n91A4 VAL 70 HB -0.03 0.04 -0.08 -0.04 2.12 2.01 1n91A4 VAL 70 HG13 -0.00 -0.00 0.14 -0.04 0.97 1.06 1n91A4 VAL 70 HG23 -0.02 -0.04 -0.18 -0.04 0.95 0.67 1n91A4 VAL 71 H -0.04 0.55 0.16 -0.55 8.24 8.36 1n91A4 VAL 71 HA -0.01 0.19 0.92 -0.75 4.13 4.48 1n91A4 VAL 71 HB -0.02 -0.02 0.15 -0.04 2.12 2.19 1n91A4 VAL 71 HG13 -0.01 -0.02 -0.18 -0.04 0.97 0.73 1n91A4 VAL 71 HG23 -0.01 0.02 -0.20 -0.04 0.95 0.72 1n91A4 ILE 72 H -0.00 0.24 0.08 -0.55 8.25 8.02 1n91A4 ILE 72 HA -0.00 0.32 0.85 -0.75 4.18 4.59 1n91A4 ILE 72 HB 0.00 -0.01 0.19 -0.04 1.89 2.03 1n91A4 ILE 72 HG12 0.00 0.03 -0.13 -0.04 1.49 1.35 1n91A4 ILE 72 HG13 -0.00 0.01 -0.12 -0.04 1.21 1.06 1n91A4 ILE 72 HG23 0.01 -0.06 -0.19 -0.04 0.93 0.64 1n91A4 ILE 72 HD13 0.01 0.00 -0.06 -0.04 0.88 0.79 1n91A4 GLU 73 H 0.00 0.50 0.24 -0.55 8.60 8.80 1n91A4 GLU 73 HA 0.01 0.06 0.42 -0.75 4.29 4.02 1n91A4 GLU 73 HB2 0.00 0.05 0.06 -0.04 2.09 2.16 1n91A4 GLU 73 HB3 0.01 -0.02 0.12 -0.04 1.99 2.06 1n91A4 GLU 73 HG2 0.00 -0.03 -0.09 -0.04 2.34 2.18 1n91A4 GLU 73 HG3 -0.00 -0.00 -0.03 -0.04 2.34 2.27 1n91A4 LYS 74 H 0.02 0.12 -0.92 -0.55 8.42 7.08 1n91A4 LYS 74 HA 0.06 -0.04 0.36 -0.75 4.32 3.94 1n91A4 LYS 74 HB2 0.06 0.02 -0.50 -0.04 1.87 1.41 1n91A4 LYS 74 HB3 0.14 0.03 -0.25 -0.04 1.79 1.67 1n91A4 LYS 74 HG2 0.19 -0.09 0.08 -0.04 1.46 1.59 1n91A4 LYS 74 HG3 0.06 0.09 0.26 -0.04 1.46 1.83 1n91A4 LYS 74 HD2 0.02 0.10 0.02 -0.04 1.69 1.80 1n91A4 LYS 74 HD3 0.03 -0.05 -0.08 -0.04 1.68 1.54 1n91A4 LYS 74 HE2 -0.03 0.00 0.00 -0.04 2.99 2.92 1n91A4 LYS 74 HE3 -0.07 -0.04 -0.00 -0.04 2.99 2.83 1n91A4 GLY 75 H 0.04 0.04 0.18 -0.55 8.43 8.15 1n91A4 GLY 75 HA2 -0.08 0.59 0.34 -0.51 4.01 4.35 1n91A4 GLY 75 HA3 -0.01 0.08 0.89 -0.51 4.01 4.46 1n91A4 GLU 76 H 0.00 0.04 -0.05 -0.55 8.60 8.05 1n91A4 GLU 76 HA -0.01 0.03 0.31 -0.75 4.29 3.87 1n91A4 GLU 76 HB2 0.00 0.05 0.12 -0.04 2.09 2.22 1n91A4 GLU 76 HB3 -0.00 -0.04 0.05 -0.04 1.99 1.96 1n91A4 GLU 76 HG2 -0.01 -0.03 0.03 -0.04 2.34 2.29 1n91A4 GLU 76 HG3 -0.00 0.02 0.06 -0.04 2.34 2.37 1n91A4 LEU 77 H -0.04 -0.20 -0.30 -0.55 8.37 7.27 1n91A4 LEU 77 HA -0.06 0.26 0.81 -0.75 4.35 4.60 1n91A4 LEU 77 HB2 -0.02 -0.10 -0.12 -0.04 1.64 1.35 1n91A4 LEU 77 HB3 -0.03 -0.03 -0.03 -0.04 1.64 1.51 1n91A4 LEU 77 HG -0.02 -0.06 0.01 -0.04 1.64 1.53 1n91A4 LEU 77 HD13 -0.05 0.00 0.01 -0.04 0.93 0.86 1n91A4 LEU 77 HD23 -0.03 0.00 0.05 -0.04 0.89 0.87 1n91A4 GLY 78 H -0.11 -0.18 0.06 -0.55 8.43 7.66 1n91A4 GLY 78 HA2 -0.25 0.08 0.47 -0.51 4.01 3.80 1n91A4 GLY 78 HA3 -0.68 -0.02 0.35 -0.51 4.01 3.14 1n91A4 ARG 79 H -0.34 0.08 0.20 -0.55 8.46 7.85 1n91A4 ARG 79 HA -0.34 0.23 0.45 -0.75 4.34 3.94 1n91A4 ARG 79 HB2 -0.19 -0.09 0.12 -0.04 1.90 1.70 1n91A4 ARG 79 HB3 -1.19 0.03 0.09 -0.04 1.80 0.69 1n91A4 ARG 79 HG2 -0.33 0.17 0.12 -0.04 1.67 1.59 1n91A4 ARG 79 HG3 -0.19 -0.10 0.17 -0.04 1.67 1.51 1n91A4 ARG 79 HD2 0.04 -0.06 0.05 -0.04 3.22 3.21 1n91A4 ARG 79 HD3 -0.39 0.03 0.03 -0.04 3.22 2.85 1n91A4 HIS 80 H -0.76 -0.08 -0.21 -0.55 8.41 6.81 1n91A4 HIS 80 HA 0.13 0.15 0.52 -0.75 4.63 4.67 1n91A4 HIS 80 HB2 0.05 0.03 -0.09 -0.04 3.26 3.22 1n91A4 HIS 80 HB3 0.09 0.02 0.05 -0.04 3.20 3.32 1n91A4 HIS 80 HD2 0.02 -0.04 -0.05 -0.04 6.97 6.86 1n91A4 HIS 80 HE1 0.02 0.04 0.06 -0.04 7.75 7.83 1n91A4 LYS 81 H 0.12 0.37 0.35 -0.55 8.42 8.70 1n91A4 LYS 81 HA 0.05 0.12 0.36 -0.75 4.32 4.09 1n91A4 LYS 81 HB2 -0.02 0.10 -0.09 -0.04 1.87 1.82 1n91A4 LYS 81 HB3 0.03 0.03 0.09 -0.04 1.79 1.90 1n91A4 LYS 81 HG2 0.02 -0.02 -0.30 -0.04 1.46 1.12 1n91A4 LYS 81 HG3 0.01 0.09 0.05 -0.04 1.46 1.58 1n91A4 LYS 81 HD2 0.01 -0.02 -0.11 -0.04 1.69 1.53 1n91A4 LYS 81 HD3 0.02 -0.05 -0.14 -0.04 1.68 1.47 1n91A4 LYS 81 HE2 0.01 -0.08 -0.13 -0.04 2.99 2.75 1n91A4 LYS 81 HE3 0.00 -0.03 -0.13 -0.04 2.99 2.80 1n91A4 GLN 82 H 0.04 0.84 0.17 -0.55 8.47 8.97 1n91A4 GLN 82 HA 0.02 0.30 0.84 -0.75 4.36 4.77 1n91A4 GLN 82 HB2 0.02 -0.10 -0.06 -0.04 2.15 1.97 1n91A4 GLN 82 HB3 0.02 0.02 -0.10 -0.04 2.02 1.92 1n91A4 GLN 82 HG2 0.07 -0.17 -0.62 -0.04 2.40 1.63 1n91A4 GLN 82 HG3 0.04 0.05 -0.27 -0.04 2.39 2.17 1n91A4 GLN 82 HE21 0.02 0.00 -0.14 -0.04 6.97 6.81 1n91A4 GLN 82 HE22 0.03 -0.00 -0.13 -0.04 7.69 7.55 1n91A4 ILE 83 H -0.01 0.82 0.26 -0.55 8.25 8.78 1n91A4 ILE 83 HA -0.02 0.27 1.05 -0.75 4.18 4.73 1n91A4 ILE 83 HB -0.06 -0.04 0.04 -0.04 1.89 1.79 1n91A4 ILE 83 HG12 -0.00 0.00 -0.28 -0.04 1.49 1.17 1n91A4 ILE 83 HG13 0.00 0.13 -0.14 -0.04 1.21 1.16 1n91A4 ILE 83 HG23 -0.04 -0.01 -0.26 -0.04 0.93 0.58 1n91A4 ILE 83 HD13 0.01 -0.01 -0.14 -0.04 0.88 0.70 1n91A4 LYS 84 H -0.04 0.67 0.31 -0.55 8.42 8.81 1n91A4 LYS 84 HA -0.06 0.18 0.97 -0.75 4.32 4.66 1n91A4 LYS 84 HB2 -0.02 0.04 0.12 -0.04 1.87 1.96 1n91A4 LYS 84 HB3 -0.03 -0.01 0.16 -0.04 1.79 1.87 1n91A4 LYS 84 HG2 -0.03 -0.00 -0.10 -0.04 1.46 1.29 1n91A4 LYS 84 HG3 -0.02 -0.01 -0.07 -0.04 1.46 1.32 1n91A4 LYS 84 HD2 -0.02 -0.06 -0.18 -0.04 1.69 1.39 1n91A4 LYS 84 HD3 -0.03 0.03 -0.16 -0.04 1.68 1.48 1n91A4 LYS 84 HE2 -0.05 0.02 -0.93 -0.04 2.99 1.99 1n91A4 LYS 84 HE3 -0.05 0.12 -0.23 -0.04 2.99 2.78 1n91A4 ILE 85 H -0.14 0.67 0.30 -0.55 8.25 8.54 1n91A4 ILE 85 HA -0.14 0.32 0.86 -0.75 4.18 4.46 1n91A4 ILE 85 HB -0.40 0.01 0.24 -0.04 1.89 1.70 1n91A4 ILE 85 HG12 -1.00 -0.03 -0.03 -0.04 1.49 0.39 1n91A4 ILE 85 HG13 -0.36 0.05 -0.07 -0.04 1.21 0.78 1n91A4 ILE 85 HG23 -0.40 0.03 -0.08 -0.04 0.93 0.43 1n91A4 ILE 85 HD13 -0.20 0.02 -0.34 -0.04 0.88 0.32 1n91A4 ILE 86 H -0.05 0.80 0.29 -0.55 8.25 8.74 1n91A4 ILE 86 HA -0.02 0.10 0.53 -0.75 4.18 4.03 1n91A4 ILE 86 HB -0.01 -0.05 0.12 -0.04 1.89 1.90 1n91A4 ILE 86 HG12 -0.02 -0.09 -0.10 -0.04 1.49 1.24 1n91A4 ILE 86 HG13 -0.03 0.16 -0.04 -0.04 1.21 1.27 1n91A4 ILE 86 HG23 -0.01 0.04 0.07 -0.04 0.93 0.99 1n91A4 ILE 86 HD13 -0.01 -0.00 0.01 -0.04 0.88 0.83 1n91A4 ASN 87 H 0.00 0.33 0.27 -0.55 8.53 8.59 1n91A4 ASN 87 HA 0.02 0.05 0.37 -0.75 4.76 4.45 1n91A4 ASN 87 HB2 0.01 -0.06 -0.21 -0.04 2.88 2.58 1n91A4 ASN 87 HB3 0.02 0.01 0.13 -0.04 2.79 2.90 1n91A4 ASN 87 HD21 0.01 -0.01 0.02 -0.04 7.03 7.00 1n91A4 ASN 87 HD22 0.01 -0.00 0.01 -0.04 7.74 7.71 1n91A4 PRO 88 HA 0.16 0.07 0.42 -0.51 4.44 4.58 1n91A4 PRO 88 HB2 0.15 0.00 -0.14 -0.04 2.28 2.25 1n91A4 PRO 88 HB3 0.31 0.02 -0.04 -0.04 2.02 2.27 1n91A4 PRO 88 HG2 0.07 0.01 -0.03 -0.04 2.03 2.05 1n91A4 PRO 88 HG3 0.06 0.09 0.00 -0.04 2.03 2.14 1n91A4 PRO 88 HD2 0.04 0.09 0.11 -0.04 3.68 3.88 1n91A4 PRO 88 HD3 0.02 0.08 0.12 -0.04 3.65 3.83 1n91A4 GLN 89 H 0.13 0.19 0.20 -0.55 8.47 8.44 1n91A4 GLN 89 HA 0.02 0.15 0.82 -0.75 4.36 4.61 1n91A4 GLN 89 HB2 0.03 0.13 0.02 -0.04 2.15 2.29 1n91A4 GLN 89 HB3 0.01 -0.05 0.05 -0.04 2.02 1.99 1n91A4 GLN 89 HG2 0.04 0.10 -0.18 -0.04 2.40 2.32 1n91A4 GLN 89 HG3 0.02 0.00 -0.03 -0.04 2.39 2.35 1n91A4 GLN 89 HE21 0.01 -0.00 -0.01 -0.04 6.97 6.92 1n91A4 GLN 89 HE22 0.01 -0.05 -0.02 -0.04 7.69 7.59 1n91A4 GLN 90 H 0.04 0.11 0.13 -0.55 8.47 8.20 1n91A4 GLN 90 HA -0.11 0.07 0.69 -0.75 4.36 4.25 1n91A4 GLN 90 HB2 -0.08 0.03 -0.16 -0.04 2.15 1.89 1n91A4 GLN 90 HB3 -0.11 0.12 -0.09 -0.04 2.02 1.90 1n91A4 GLN 90 HG2 -0.26 0.15 -0.20 -0.04 2.40 2.05 1n91A4 GLN 90 HG3 -0.17 -0.08 -0.12 -0.04 2.39 1.98 1n91A4 GLN 90 HE21 -0.14 0.24 0.06 -0.04 6.97 7.08 1n91A4 GLN 90 HE22 -0.09 -0.09 -0.01 -0.04 7.69 7.46 1n91A4 ILE 91 H -0.18 0.20 0.02 -0.55 8.25 7.73 1n91A4 ILE 91 HA -1.06 0.20 0.90 -0.75 4.18 3.47 1n91A4 ILE 91 HB -0.02 0.01 -0.12 -0.04 1.89 1.71 1n91A4 ILE 91 HG12 -0.04 -0.03 -0.29 -0.04 1.49 1.09 1n91A4 ILE 91 HG13 -0.06 0.01 -0.06 -0.04 1.21 1.06 1n91A4 ILE 91 HG23 -0.06 -0.00 -0.02 -0.04 0.93 0.80 1n91A4 ILE 91 HD13 0.14 0.00 -0.16 -0.04 0.88 0.82 1n91A4 PRO 92 HA -0.16 0.20 0.41 -0.51 4.44 4.38 1n91A4 PRO 92 HB2 -0.07 -0.23 0.01 -0.04 2.28 1.95 1n91A4 PRO 92 HB3 -0.14 0.12 0.10 -0.04 2.02 2.06 1n91A4 PRO 92 HG2 -0.07 -0.05 0.04 -0.04 2.03 1.92 1n91A4 PRO 92 HG3 -0.28 0.15 -0.03 -0.04 2.03 1.83 1n91A4 PRO 92 HD2 -0.53 0.01 0.17 -0.04 3.68 3.29 1n91A4 PRO 92 HD3 -1.31 0.41 0.12 -0.04 3.65 2.83 1n91A4 PRO 93 HA -0.03 0.11 0.33 -0.51 4.44 4.34 1n91A4 PRO 93 HB2 -0.01 0.04 -0.06 -0.04 2.28 2.21 1n91A4 PRO 93 HB3 -0.02 0.09 0.09 -0.04 2.02 2.14 1n91A4 PRO 93 HG2 -0.03 0.03 0.08 -0.04 2.03 2.07 1n91A4 PRO 93 HG3 -0.04 0.10 0.09 -0.04 2.03 2.15 1n91A4 PRO 93 HD2 -0.07 0.09 0.24 -0.04 3.68 3.90 1n91A4 PRO 93 HD3 -0.07 0.26 0.21 -0.04 3.65 4.00 1n91A4 GLU 94 H -0.02 0.12 -0.43 -0.55 8.60 7.72 1n91A4 GLU 94 HA 0.02 0.10 0.34 -0.75 4.29 4.00 1n91A4 GLU 94 HB2 0.02 0.02 0.06 -0.04 2.09 2.15 1n91A4 GLU 94 HB3 0.04 -0.03 0.02 -0.04 1.99 1.98 1n91A4 GLU 94 HG2 0.04 0.02 0.01 -0.04 2.34 2.37 1n91A4 GLU 94 HG3 0.06 -0.00 -0.03 -0.04 2.34 2.33 1n91A4 VAL 95 H 0.03 0.21 -0.14 -0.55 8.24 7.79 1n91A4 VAL 95 HA 0.05 0.11 0.42 -0.75 4.13 3.95 1n91A4 VAL 95 HB 0.11 0.09 -0.09 -0.04 2.12 2.18 1n91A4 VAL 95 HG13 0.10 -0.00 -0.04 -0.04 0.97 1.00 1n91A4 VAL 95 HG23 0.16 0.00 -0.01 -0.04 0.95 1.06 1n91A4 ALA 96 H -0.00 0.30 -0.51 -0.55 8.40 7.64 1n91A4 ALA 96 HA 0.00 0.06 0.45 -0.75 4.34 4.09 1n91A4 ALA 96 HB3 -0.03 0.08 -0.09 -0.04 1.41 1.33 1n91A4 ALA 97 H -0.00 0.78 -0.12 -0.55 8.40 8.51 1n91A4 ALA 97 HA -0.01 0.03 0.33 -0.75 4.34 3.93 1n91A4 ALA 97 HB3 0.00 0.04 0.07 -0.04 1.41 1.48 1n91A4 LEU 98 H -0.00 0.15 -0.85 -0.55 8.37 7.13 1n91A4 LEU 98 HA -0.03 0.14 0.78 -0.75 4.35 4.48 1n91A4 LEU 98 HB2 0.00 0.10 -0.03 -0.04 1.64 1.68 1n91A4 LEU 98 HB3 -0.01 -0.03 0.02 -0.04 1.64 1.57 1n91A4 LEU 98 HG -0.00 0.02 -0.16 -0.04 1.64 1.46 1n91A4 LEU 98 HD13 0.01 -0.00 -0.09 -0.04 0.93 0.80 1n91A4 LEU 98 HD23 -0.03 0.01 -0.12 -0.04 0.89 0.72 1n91A4 ILE 99 H -0.00 0.16 -0.07 -0.55 8.25 7.79 1n91A4 ILE 99 HA -0.00 0.13 0.75 -0.75 4.18 4.30 1n91A4 ILE 99 HB 0.01 0.00 0.10 -0.04 1.89 1.96 1n91A4 ILE 99 HG12 0.02 -0.04 -0.04 -0.04 1.49 1.39 1n91A4 ILE 99 HG13 0.02 0.01 -0.09 -0.04 1.21 1.11 1n91A4 ILE 99 HG23 0.01 -0.00 -0.05 -0.04 0.93 0.85 1n91A4 ILE 99 HD13 0.05 -0.01 -0.11 -0.04 0.88 0.76 1n91A4 ASN 100 H -0.01 0.93 0.16 -0.55 8.53 9.06 1n91A4 ASN 100 HA -0.02 0.10 0.51 -0.75 4.76 4.60 1n91A4 ASN 100 HB2 -0.02 -0.07 0.05 -0.04 2.88 2.80 1n91A4 ASN 100 HB3 -0.02 -0.01 -0.11 -0.04 2.79 2.60 1n91A4 ASN 100 HD21 -0.02 -0.01 -0.03 -0.04 7.03 6.94 1n91A4 ASN 100 HD22 -0.02 -0.02 -0.00 -0.04 7.74 7.66 1n91A4 LEU 101 H -0.03 0.01 -0.68 -0.55 8.37 7.12 1n91A4 LEU 101 HA -0.06 0.09 0.38 -0.75 4.35 4.02 1n91A4 LEU 101 HB2 -0.10 0.28 0.07 -0.04 1.64 1.86 1n91A4 LEU 101 HB3 -0.08 -0.12 0.08 -0.04 1.64 1.48 1n91A4 LEU 101 HG -0.13 -0.10 -0.09 -0.04 1.64 1.27 1n91A4 LEU 101 HD13 -0.31 0.01 0.01 -0.04 0.93 0.59 1n91A4 LEU 101 HD23 -0.32 -0.02 -0.05 -0.04 0.89 0.46 1n91A4 GLU 102 H -0.04 0.17 -0.07 -0.55 8.60 8.10 1n91A4 GLU 102 HA -0.04 -0.03 0.25 -0.75 4.29 3.71 1n91A4 GLU 102 HB2 -0.00 0.17 -0.09 -0.04 2.09 2.13 1n91A4 GLU 102 HB3 -0.02 -0.07 0.12 -0.04 1.99 1.98 1n91A4 GLU 102 HG2 -0.02 -0.02 -0.74 -0.04 2.34 1.52 1n91A4 GLU 102 HG3 -0.01 -0.01 -0.09 -0.04 2.34 2.19 1n91A4 HIS 103 H -0.04 -0.00 -0.80 -0.55 8.41 7.02 1n91A4 HIS 103 HA -0.20 0.05 0.75 -0.75 4.63 4.49 1n91A4 HIS 103 HB2 -0.08 0.26 -0.17 -0.04 3.26 3.24 1n91A4 HIS 103 HB3 -0.08 -0.05 0.01 -0.04 3.20 3.04 1n91A4 HIS 103 HD2 0.00 0.09 -0.04 -0.04 6.97 6.98 1n91A4 HIS 103 HE1 -0.04 -0.04 0.03 -0.04 7.75 7.66 1n91A4 HIS 104 H -0.59 0.12 0.06 -0.55 8.41 7.46 1n91A4 HIS 104 HA -0.02 -0.03 0.36 -0.75 4.63 4.18 1n91A4 HIS 104 HB2 -0.11 0.01 0.08 -0.04 3.26 3.20 1n91A4 HIS 104 HB3 -0.07 0.02 0.07 -0.04 3.20 3.17 1n91A4 HIS 104 HD2 -0.07 0.01 0.03 -0.04 6.97 6.89 1n91A4 HIS 104 HE1 -0.04 0.01 -0.03 -0.04 7.75 7.65 1n91A4 HIS 105 H 0.27 0.11 0.19 -0.55 8.41 8.43 1n91A4 HIS 105 HA -0.20 0.15 0.52 -0.75 4.63 4.35 1n91A4 HIS 105 HB2 0.07 -0.10 0.19 -0.04 3.26 3.38 1n91A4 HIS 105 HB3 0.06 0.26 -0.17 -0.04 3.20 3.30 1n91A4 HIS 105 HD2 0.05 0.05 -0.05 -0.04 6.97 6.98 1n91A4 HIS 105 HE1 -0.09 -0.03 -0.08 -0.04 7.75 7.51 1n91A4 HIS 106 H 0.01 0.31 0.14 -0.55 8.41 8.32 1n91A4 HIS 106 HA -0.11 0.01 0.81 -0.75 4.63 4.58 1n91A4 HIS 106 HB2 -0.03 0.06 0.04 -0.04 3.26 3.29 1n91A4 HIS 106 HB3 -0.06 -0.06 0.02 -0.04 3.20 3.05 1n91A4 HIS 106 HD2 -0.01 -0.04 -0.04 -0.04 6.97 6.83 1n91A4 HIS 106 HE1 0.08 0.07 -0.10 -0.04 7.75 7.75 1n91A4 HIS 107 H -0.23 -0.12 0.14 -0.55 8.41 7.66 1n91A4 HIS 107 HA -0.04 0.28 0.82 -0.75 4.63 4.94 1n91A4 HIS 107 HB2 0.00 0.07 0.02 -0.04 3.26 3.32 1n91A4 HIS 107 HB3 -0.21 0.10 -0.16 -0.04 3.20 2.89 1n91A4 HIS 107 HD2 0.08 0.06 -0.13 -0.04 6.97 6.94 1n91A4 HIS 107 HE1 0.01 0.09 0.00 -0.04 7.75 7.80 1n91A4 HIS 108 H -1.17 0.03 0.10 -0.55 8.41 6.83 1n91A4 HIS 108 HA -0.18 0.21 0.45 -0.75 4.63 4.35 1n91A4 HIS 108 HB2 -0.08 0.07 -0.29 -0.04 3.26 2.91 1n91A4 HIS 108 HB3 -0.28 -0.00 0.02 -0.04 3.20 2.90 1n91A4 HIS 108 HD2 -0.07 -0.01 0.04 -0.04 6.97 6.89 1n91A4 HIS 108 HE1 0.00 0.00 0.02 -0.04 7.75 7.73