============================================================================= 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 5.532 -10.219 4.271 -99.200 -91.000 HIS 34 0.900 8.349 -3.943 13.138 -99.200 -91.000 HIS 54 0.900 -10.636 -5.736 -2.265 -99.200 -91.000 PHE 58 1.000 -7.729 -0.263 3.107 -99.200 -91.000 PHE 63 1.000 -1.350 7.794 0.113 -99.200 -91.000 HIS 80 0.900 8.802 -6.460 -0.964 -99.200 -91.000 HIS 103 0.900 11.909 12.085 17.134 -99.200 -91.000 HIS 104 0.900 8.990 18.622 19.661 -99.200 -91.000 HIS 105 0.900 8.962 11.791 26.342 -99.200 -91.000 HIS 106 0.900 3.333 8.696 24.011 -99.200 -91.000 HIS 107 0.900 3.224 14.610 18.010 -99.200 -91.000 HIS 108 0.900 -1.656 10.280 17.299 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n91A5 MET 1 HA 0.00 0.01 0.20 -0.75 4.52 3.98 1n91A5 MET 1 HB2 0.00 -0.15 0.02 -0.04 2.15 1.99 1n91A5 MET 1 HB3 0.00 0.03 -0.01 -0.04 2.03 2.01 1n91A5 MET 1 HG2 0.00 0.04 0.04 -0.04 2.63 2.67 1n91A5 MET 1 HG3 0.00 -0.03 0.04 -0.04 2.56 2.53 1n91A5 MET 1 HE3 0.01 -0.01 -0.00 -0.04 2.10 2.05 1n91A5 ASP 2 H 0.00 0.04 0.02 -0.55 8.40 7.91 1n91A5 ASP 2 HA 0.00 0.14 0.55 -0.75 4.63 4.56 1n91A5 ASP 2 HB2 0.00 0.14 -0.24 -0.04 2.71 2.57 1n91A5 ASP 2 HB3 0.00 -0.13 -0.01 -0.04 2.70 2.52 1n91A5 GLY 3 H 0.01 0.10 0.02 -0.55 8.43 8.01 1n91A5 GLY 3 HA2 0.01 0.08 0.40 -0.51 4.01 3.98 1n91A5 GLY 3 HA3 0.01 0.12 0.46 -0.51 4.01 4.09 1n91A5 VAL 4 H 0.01 0.21 0.12 -0.55 8.24 8.03 1n91A5 VAL 4 HA 0.02 0.20 0.77 -0.75 4.13 4.37 1n91A5 VAL 4 HB 0.01 -0.06 0.09 -0.04 2.12 2.12 1n91A5 VAL 4 HG13 0.01 0.01 -0.06 -0.04 0.97 0.89 1n91A5 VAL 4 HG23 0.02 0.01 0.12 -0.04 0.95 1.06 1n91A5 MET 5 H 0.01 -0.03 -0.30 -0.55 8.47 7.61 1n91A5 MET 5 HA 0.02 0.12 0.63 -0.75 4.52 4.54 1n91A5 MET 5 HB2 -0.00 -0.08 -0.26 -0.04 2.15 1.77 1n91A5 MET 5 HB3 -0.01 -0.00 0.19 -0.04 2.03 2.17 1n91A5 MET 5 HG2 -0.03 0.33 0.16 -0.04 2.63 3.05 1n91A5 MET 5 HG3 -0.03 -0.07 0.01 -0.04 2.56 2.44 1n91A5 MET 5 HE3 -0.02 -0.02 -0.01 -0.04 2.10 2.00 1n91A5 SER 6 H 0.03 0.13 0.01 -0.55 8.46 8.08 1n91A5 SER 6 HA 0.01 0.24 0.89 -0.75 4.49 4.89 1n91A5 SER 6 HB2 0.02 -0.04 0.08 -0.04 3.95 3.97 1n91A5 SER 6 HB3 0.03 0.08 0.07 -0.04 3.93 4.08 1n91A5 ALA 7 H 0.03 0.04 0.21 -0.55 8.40 8.14 1n91A5 ALA 7 HA 0.04 0.05 0.35 -0.75 4.34 4.03 1n91A5 ALA 7 HB3 0.04 -0.00 -0.11 -0.04 1.41 1.30 1n91A5 VAL 8 H 0.02 0.14 0.25 -0.55 8.24 8.10 1n91A5 VAL 8 HA 0.01 0.17 0.67 -0.75 4.13 4.22 1n91A5 VAL 8 HB 0.03 0.07 0.11 -0.04 2.12 2.28 1n91A5 VAL 8 HG13 0.02 0.01 -0.16 -0.04 0.97 0.80 1n91A5 VAL 8 HG23 0.03 -0.03 -0.08 -0.04 0.95 0.83 1n91A5 THR 9 H 0.01 0.33 0.32 -0.55 8.28 8.39 1n91A5 THR 9 HA 0.01 0.19 0.79 -0.75 4.39 4.62 1n91A5 THR 9 HB 0.01 -0.07 -0.00 -0.04 4.32 4.22 1n91A5 THR 9 HG23 0.01 -0.01 -0.21 -0.04 1.22 0.96 1n91A5 VAL 10 H 0.01 0.24 0.14 -0.55 8.24 8.08 1n91A5 VAL 10 HA 0.01 0.18 1.11 -0.75 4.13 4.68 1n91A5 VAL 10 HB 0.02 0.12 0.12 -0.04 2.12 2.34 1n91A5 VAL 10 HG13 0.02 -0.00 -0.05 -0.04 0.97 0.89 1n91A5 VAL 10 HG23 0.01 -0.00 0.18 -0.04 0.95 1.10 1n91A5 ASN 11 H 0.00 0.19 0.06 -0.55 8.53 8.24 1n91A5 ASN 11 HA 0.00 0.20 0.59 -0.75 4.76 4.80 1n91A5 ASN 11 HB2 -0.00 -0.21 0.10 -0.04 2.88 2.73 1n91A5 ASN 11 HB3 0.00 -0.01 0.18 -0.04 2.79 2.92 1n91A5 ASN 11 HD21 -0.01 -0.05 -0.14 -0.04 7.03 6.79 1n91A5 ASN 11 HD22 -0.00 0.04 -0.11 -0.04 7.74 7.63 1n91A5 ASP 12 H 0.00 0.12 0.16 -0.55 8.40 8.13 1n91A5 ASP 12 HA 0.01 0.29 0.82 -0.75 4.63 4.99 1n91A5 ASP 12 HB2 0.00 -0.04 0.08 -0.04 2.71 2.71 1n91A5 ASP 12 HB3 0.00 0.04 0.15 -0.04 2.70 2.84 1n91A5 ASP 13 H 0.00 -0.11 -0.05 -0.55 8.40 7.69 1n91A5 ASP 13 HA 0.00 0.24 0.86 -0.75 4.63 4.97 1n91A5 ASP 13 HB2 -0.00 0.00 -0.01 -0.04 2.71 2.66 1n91A5 ASP 13 HB3 -0.01 -0.04 -0.02 -0.04 2.70 2.60 1n91A5 GLY 14 H 0.00 -0.08 -0.16 -0.55 8.43 7.64 1n91A5 GLY 14 HA2 0.01 0.07 0.26 -0.51 4.01 3.84 1n91A5 GLY 14 HA3 -0.01 0.33 0.68 -0.51 4.01 4.51 1n91A5 LEU 15 H -0.04 0.55 0.23 -0.55 8.37 8.57 1n91A5 LEU 15 HA -0.00 0.22 0.99 -0.75 4.35 4.79 1n91A5 LEU 15 HB2 0.01 0.03 -0.07 -0.04 1.64 1.57 1n91A5 LEU 15 HB3 0.04 0.06 -0.08 -0.04 1.64 1.62 1n91A5 LEU 15 HG -0.08 0.06 0.17 -0.04 1.64 1.75 1n91A5 LEU 15 HD13 -0.19 -0.00 -0.15 -0.04 0.93 0.55 1n91A5 LEU 15 HD23 0.15 0.00 -0.18 -0.04 0.89 0.82 1n91A5 VAL 16 H -0.01 0.61 0.40 -0.55 8.24 8.69 1n91A5 VAL 16 HA -0.05 0.35 1.05 -0.75 4.13 4.72 1n91A5 VAL 16 HB -0.00 -0.10 0.19 -0.04 2.12 2.17 1n91A5 VAL 16 HG13 -0.01 0.02 -0.19 -0.04 0.97 0.75 1n91A5 VAL 16 HG23 -0.01 -0.02 -0.10 -0.04 0.95 0.78 1n91A5 LEU 17 H -0.06 0.85 0.25 -0.55 8.37 8.87 1n91A5 LEU 17 HA -0.01 0.24 1.00 -0.75 4.35 4.83 1n91A5 LEU 17 HB2 -0.10 -0.00 0.03 -0.04 1.64 1.53 1n91A5 LEU 17 HB3 -0.04 -0.07 0.05 -0.04 1.64 1.54 1n91A5 LEU 17 HG -0.02 -0.04 -0.09 -0.04 1.64 1.46 1n91A5 LEU 17 HD13 0.04 0.02 -0.10 -0.04 0.93 0.84 1n91A5 LEU 17 HD23 -0.02 -0.00 -0.27 -0.04 0.89 0.55 1n91A5 ARG 18 H -0.00 0.67 0.22 -0.55 8.46 8.80 1n91A5 ARG 18 HA -0.09 0.36 0.85 -0.75 4.34 4.71 1n91A5 ARG 18 HB2 0.02 -0.05 -0.08 -0.04 1.90 1.76 1n91A5 ARG 18 HB3 0.04 -0.03 0.04 -0.04 1.80 1.80 1n91A5 ARG 18 HG2 0.02 0.14 0.11 -0.04 1.67 1.90 1n91A5 ARG 18 HG3 -0.01 -0.12 -0.07 -0.04 1.67 1.43 1n91A5 ARG 18 HD2 0.04 -0.08 -0.14 -0.04 3.22 3.00 1n91A5 ARG 18 HD3 0.10 0.00 -0.05 -0.04 3.22 3.23 1n91A5 LEU 19 H -0.10 0.25 0.21 -0.55 8.37 8.18 1n91A5 LEU 19 HA 0.06 0.08 0.80 -0.75 4.35 4.54 1n91A5 LEU 19 HB2 0.04 0.10 0.05 -0.04 1.64 1.79 1n91A5 LEU 19 HB3 0.02 0.03 -0.30 -0.04 1.64 1.35 1n91A5 LEU 19 HG -0.04 -0.04 -0.14 -0.04 1.64 1.37 1n91A5 LEU 19 HD13 -0.03 -0.01 -0.46 -0.04 0.93 0.39 1n91A5 LEU 19 HD23 0.00 -0.01 -0.21 -0.04 0.89 0.63 1n91A5 TYR 20 H 0.14 0.94 0.35 -0.55 8.29 9.17 1n91A5 TYR 20 HA -0.02 0.41 0.99 -0.75 4.56 5.18 1n91A5 TYR 20 HB2 0.01 -0.08 0.03 -0.04 3.06 2.98 1n91A5 TYR 20 HB3 -0.00 -0.10 0.19 -0.04 2.98 3.02 1n91A5 TYR 20 HD2 0.03 -0.01 -0.12 -0.04 7.15 7.01 1n91A5 TYR 20 HE2 0.04 -0.02 -0.06 -0.04 6.85 6.76 1n91A5 ILE 21 H -0.18 0.65 0.16 -0.55 8.25 8.33 1n91A5 ILE 21 HA -0.06 0.05 0.61 -0.75 4.18 4.02 1n91A5 ILE 21 HB -0.10 0.01 0.03 -0.04 1.89 1.79 1n91A5 ILE 21 HG12 -0.06 -0.01 -0.10 -0.04 1.49 1.28 1n91A5 ILE 21 HG13 -0.07 -0.03 -0.02 -0.04 1.21 1.05 1n91A5 ILE 21 HG23 -0.12 0.01 -0.11 -0.04 0.93 0.66 1n91A5 ILE 21 HD13 -0.06 -0.02 -0.11 -0.04 0.88 0.65 1n91A5 GLN 22 H -0.05 0.56 0.34 -0.55 8.47 8.77 1n91A5 GLN 22 HA -0.06 0.22 0.95 -0.75 4.36 4.71 1n91A5 GLN 22 HB2 0.01 -0.02 -0.06 -0.04 2.15 2.04 1n91A5 GLN 22 HB3 -0.01 -0.10 0.16 -0.04 2.02 2.03 1n91A5 GLN 22 HG2 0.05 -0.07 -0.04 -0.04 2.40 2.29 1n91A5 GLN 22 HG3 0.01 0.08 0.01 -0.04 2.39 2.44 1n91A5 GLN 22 HE21 -0.08 -0.05 -0.27 -0.04 6.97 6.53 1n91A5 GLN 22 HE22 0.08 -0.00 -0.43 -0.04 7.69 7.30 1n91A5 PRO 23 HA -0.04 0.03 0.58 -0.51 4.44 4.50 1n91A5 PRO 23 HB2 -0.04 0.00 -0.08 -0.04 2.28 2.12 1n91A5 PRO 23 HB3 -0.05 0.09 0.09 -0.04 2.02 2.11 1n91A5 PRO 23 HG2 -0.05 0.02 0.01 -0.04 2.03 1.96 1n91A5 PRO 23 HG3 -0.06 0.04 -0.05 -0.04 2.03 1.92 1n91A5 PRO 23 HD2 -0.06 0.08 0.17 -0.04 3.68 3.83 1n91A5 PRO 23 HD3 -0.09 0.32 -0.21 -0.04 3.65 3.63 1n91A5 LYS 24 H -0.03 0.21 0.23 -0.55 8.42 8.28 1n91A5 LYS 24 HA -0.02 -0.01 0.23 -0.75 4.32 3.76 1n91A5 LYS 24 HB2 -0.02 0.28 0.32 -0.04 1.87 2.41 1n91A5 LYS 24 HB3 -0.01 -0.07 0.18 -0.04 1.79 1.85 1n91A5 LYS 24 HG2 -0.02 -0.05 -0.06 -0.04 1.46 1.28 1n91A5 LYS 24 HG3 -0.03 -0.05 -0.48 -0.04 1.46 0.86 1n91A5 LYS 24 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 1n91A5 LYS 24 HD3 -0.02 -0.06 -0.03 -0.04 1.68 1.53 1n91A5 LYS 24 HE2 -0.02 0.23 -0.13 -0.04 2.99 3.02 1n91A5 LYS 24 HE3 -0.02 -0.05 -0.03 -0.04 2.99 2.85 1n91A5 ALA 25 H -0.02 0.38 0.06 -0.55 8.40 8.28 1n91A5 ALA 25 HA -0.01 0.20 0.74 -0.75 4.34 4.52 1n91A5 ALA 25 HB3 -0.01 0.04 -0.20 -0.04 1.41 1.20 1n91A5 SER 26 H 0.00 0.17 0.10 -0.55 8.46 8.19 1n91A5 SER 26 HA 0.01 0.14 0.47 -0.75 4.49 4.35 1n91A5 SER 26 HB2 0.00 0.02 0.09 -0.04 3.95 4.02 1n91A5 SER 26 HB3 0.01 -0.01 0.02 -0.04 3.93 3.91 1n91A5 ARG 27 H -0.00 0.10 -0.45 -0.55 8.46 7.55 1n91A5 ARG 27 HA 0.02 0.07 0.34 -0.75 4.34 4.02 1n91A5 ARG 27 HB2 0.02 0.27 -0.11 -0.04 1.90 2.04 1n91A5 ARG 27 HB3 0.01 -0.05 -0.26 -0.04 1.80 1.46 1n91A5 ARG 27 HG2 0.03 0.08 -0.24 -0.04 1.67 1.49 1n91A5 ARG 27 HG3 0.04 -0.11 0.13 -0.04 1.67 1.68 1n91A5 ARG 27 HD2 0.05 0.01 -0.02 -0.04 3.22 3.22 1n91A5 ARG 27 HD3 0.04 0.04 0.02 -0.04 3.22 3.28 1n91A5 ASP 28 H -0.01 0.18 0.09 -0.55 8.40 8.11 1n91A5 ASP 28 HA -0.16 0.47 0.88 -0.75 4.63 5.07 1n91A5 ASP 28 HB2 -0.73 0.03 0.15 -0.04 2.71 2.12 1n91A5 ASP 28 HB3 -0.50 -0.01 0.06 -0.04 2.70 2.22 1n91A5 SER 29 H -0.07 0.68 0.33 -0.55 8.46 8.85 1n91A5 SER 29 HA 0.02 0.16 0.88 -0.75 4.49 4.79 1n91A5 SER 29 HB2 -0.00 0.06 0.02 -0.04 3.95 3.98 1n91A5 SER 29 HB3 0.01 -0.02 -0.12 -0.04 3.93 3.76 1n91A5 ILE 30 H 0.05 0.22 0.06 -0.55 8.25 8.03 1n91A5 ILE 30 HA 0.01 0.18 0.83 -0.75 4.18 4.44 1n91A5 ILE 30 HB 0.05 -0.00 0.23 -0.04 1.89 2.12 1n91A5 ILE 30 HG12 0.11 -0.01 0.06 -0.04 1.49 1.61 1n91A5 ILE 30 HG13 0.08 0.02 0.14 -0.04 1.21 1.41 1n91A5 ILE 30 HG23 0.05 0.03 -0.08 -0.04 0.93 0.89 1n91A5 ILE 30 HD13 0.12 0.01 0.02 -0.04 0.88 0.99 1n91A5 VAL 31 H 0.01 0.39 0.01 -0.55 8.24 8.10 1n91A5 VAL 31 HA 0.02 0.20 0.79 -0.75 4.13 4.39 1n91A5 VAL 31 HB 0.02 0.03 0.16 -0.04 2.12 2.29 1n91A5 VAL 31 HG13 0.02 -0.00 -0.07 -0.04 0.97 0.87 1n91A5 VAL 31 HG23 0.01 -0.01 -0.07 -0.04 0.95 0.85 1n91A5 GLY 32 H 0.03 0.19 -0.10 -0.55 8.43 8.01 1n91A5 GLY 32 HA2 0.04 0.22 0.66 -0.51 4.01 4.42 1n91A5 GLY 32 HA3 0.04 -0.02 0.29 -0.51 4.01 3.81 1n91A5 LEU 33 H 0.04 0.10 -0.08 -0.55 8.37 7.88 1n91A5 LEU 33 HA 0.06 -0.11 0.53 -0.75 4.35 4.08 1n91A5 LEU 33 HB2 0.03 -0.00 0.14 -0.04 1.64 1.77 1n91A5 LEU 33 HB3 0.03 0.11 0.03 -0.04 1.64 1.77 1n91A5 LEU 33 HG 0.04 -0.05 0.03 -0.04 1.64 1.63 1n91A5 LEU 33 HD13 0.04 0.01 0.02 -0.04 0.93 0.96 1n91A5 LEU 33 HD23 0.05 0.03 -0.02 -0.04 0.89 0.91 1n91A5 HIS 34 H 0.13 0.08 0.21 -0.55 8.41 8.29 1n91A5 HIS 34 HA 0.00 0.12 0.73 -0.75 4.63 4.73 1n91A5 HIS 34 HB2 -0.00 0.13 0.01 -0.04 3.26 3.36 1n91A5 HIS 34 HB3 -0.00 -0.13 0.02 -0.04 3.20 3.05 1n91A5 HIS 34 HD2 -0.01 0.08 0.05 -0.04 6.97 7.05 1n91A5 HIS 34 HE1 -0.01 0.13 0.03 -0.04 7.75 7.85 1n91A5 GLY 35 H -1.02 0.12 0.18 -0.55 8.43 7.17 1n91A5 GLY 35 HA2 -0.16 0.12 0.44 -0.51 4.01 3.90 1n91A5 GLY 35 HA3 -0.32 0.00 0.35 -0.51 4.01 3.53 1n91A5 ASP 36 H -0.36 -0.11 -0.13 -0.55 8.40 7.25 1n91A5 ASP 36 HA 0.04 0.22 0.80 -0.75 4.63 4.93 1n91A5 ASP 36 HB2 0.31 -0.07 -0.04 -0.04 2.71 2.87 1n91A5 ASP 36 HB3 0.10 -0.03 -0.02 -0.04 2.70 2.70 1n91A5 GLU 37 H 0.31 -0.15 -0.24 -0.55 8.60 7.98 1n91A5 GLU 37 HA 0.09 0.29 0.73 -0.75 4.29 4.65 1n91A5 GLU 37 HB2 0.04 -0.04 -0.05 -0.04 2.09 2.00 1n91A5 GLU 37 HB3 0.02 -0.01 0.07 -0.04 1.99 2.03 1n91A5 GLU 37 HG2 0.06 0.26 -0.55 -0.04 2.34 2.07 1n91A5 GLU 37 HG3 0.11 -0.16 -0.28 -0.04 2.34 1.97 1n91A5 VAL 38 H 0.08 0.19 0.13 -0.55 8.24 8.09 1n91A5 VAL 38 HA 0.08 -0.03 0.89 -0.75 4.13 4.32 1n91A5 VAL 38 HB 0.06 0.07 0.20 -0.04 2.12 2.40 1n91A5 VAL 38 HG13 0.05 -0.01 -0.23 -0.04 0.97 0.74 1n91A5 VAL 38 HG23 0.05 0.03 -0.19 -0.04 0.95 0.79 1n91A5 LYS 39 H 0.07 0.25 -0.24 -0.55 8.42 7.94 1n91A5 LYS 39 HA 0.11 0.33 1.04 -0.75 4.32 5.04 1n91A5 LYS 39 HB2 0.05 0.25 0.15 -0.04 1.87 2.29 1n91A5 LYS 39 HB3 0.06 -0.02 -0.05 -0.04 1.79 1.74 1n91A5 LYS 39 HG2 0.12 0.00 -0.09 -0.04 1.46 1.45 1n91A5 LYS 39 HG3 0.01 -0.00 -0.03 -0.04 1.46 1.40 1n91A5 LYS 39 HD2 0.19 0.14 0.01 -0.04 1.69 1.98 1n91A5 LYS 39 HD3 0.20 -0.02 -0.03 -0.04 1.68 1.79 1n91A5 LYS 39 HE2 0.06 -0.03 -0.08 -0.04 2.99 2.89 1n91A5 LYS 39 HE3 0.07 0.01 -0.04 -0.04 2.99 2.99 1n91A5 VAL 40 H 0.04 0.60 0.19 -0.55 8.24 8.52 1n91A5 VAL 40 HA -0.01 0.09 0.86 -0.75 4.13 4.33 1n91A5 VAL 40 HB -0.01 -0.01 -0.36 -0.04 2.12 1.70 1n91A5 VAL 40 HG13 -0.05 0.02 -0.13 -0.04 0.97 0.76 1n91A5 VAL 40 HG23 -0.13 -0.00 -0.45 -0.04 0.95 0.33 1n91A5 ALA 41 H -0.02 0.30 0.27 -0.55 8.40 8.40 1n91A5 ALA 41 HA -0.03 0.30 0.92 -0.75 4.34 4.79 1n91A5 ALA 41 HB3 -0.01 0.01 0.16 -0.04 1.41 1.52 1n91A5 ILE 42 H -0.05 0.62 0.18 -0.55 8.25 8.45 1n91A5 ILE 42 HA -0.09 0.09 0.76 -0.75 4.18 4.19 1n91A5 ILE 42 HB -0.10 0.05 -0.12 -0.04 1.89 1.68 1n91A5 ILE 42 HG12 0.09 -0.06 -0.12 -0.04 1.49 1.36 1n91A5 ILE 42 HG13 -0.02 -0.04 0.02 -0.04 1.21 1.13 1n91A5 ILE 42 HG23 -0.04 -0.02 -0.14 -0.04 0.93 0.69 1n91A5 ILE 42 HD13 0.03 0.03 -0.08 -0.04 0.88 0.82 1n91A5 THR 43 H 0.03 0.13 -0.10 -0.55 8.28 7.80 1n91A5 THR 43 HA -0.00 0.18 0.65 -0.75 4.39 4.46 1n91A5 THR 43 HB 0.02 -0.04 -0.35 -0.04 4.32 3.91 1n91A5 THR 43 HG23 0.14 -0.03 -0.02 -0.04 1.22 1.26 1n91A5 ALA 44 H -0.03 0.12 -0.70 -0.55 8.40 7.25 1n91A5 ALA 44 HA -0.22 0.22 0.84 -0.75 4.34 4.43 1n91A5 ALA 44 HB3 -0.14 0.02 -0.03 -0.04 1.41 1.22 1n91A5 PRO 45 HA -0.05 0.12 0.34 -0.51 4.44 4.34 1n91A5 PRO 45 HB2 -0.05 -0.10 0.03 -0.04 2.28 2.12 1n91A5 PRO 45 HB3 -0.04 0.08 0.13 -0.04 2.02 2.15 1n91A5 PRO 45 HG2 -0.08 -0.06 0.08 -0.04 2.03 1.93 1n91A5 PRO 45 HG3 -0.06 0.09 0.09 -0.04 2.03 2.11 1n91A5 PRO 45 HD2 -0.17 0.07 0.15 -0.04 3.68 3.68 1n91A5 PRO 45 HD3 -0.12 0.26 0.22 -0.04 3.65 3.97 1n91A5 PRO 46 HA -0.04 0.19 0.42 -0.51 4.44 4.50 1n91A5 PRO 46 HB2 -0.02 -0.01 0.15 -0.04 2.28 2.35 1n91A5 PRO 46 HB3 -0.03 0.07 0.13 -0.04 2.02 2.16 1n91A5 PRO 46 HG2 -0.02 0.03 0.06 -0.04 2.03 2.06 1n91A5 PRO 46 HG3 -0.02 0.09 0.06 -0.04 2.03 2.11 1n91A5 PRO 46 HD2 -0.03 0.08 0.12 -0.04 3.68 3.81 1n91A5 PRO 46 HD3 -0.03 0.12 0.21 -0.04 3.65 3.91 1n91A5 VAL 47 H -0.04 0.20 -0.90 -0.55 8.24 6.95 1n91A5 VAL 47 HA -0.03 0.21 0.94 -0.75 4.13 4.50 1n91A5 VAL 47 HB -0.03 0.10 -0.09 -0.04 2.12 2.07 1n91A5 VAL 47 HG13 -0.04 -0.09 -0.05 -0.04 0.97 0.75 1n91A5 VAL 47 HG23 -0.02 -0.04 -0.01 -0.04 0.95 0.84 1n91A5 ASP 48 H -0.02 0.20 0.14 -0.55 8.40 8.17 1n91A5 ASP 48 HA -0.02 0.31 0.50 -0.75 4.63 4.66 1n91A5 ASP 48 HB2 -0.01 -0.06 0.12 -0.04 2.71 2.72 1n91A5 ASP 48 HB3 -0.01 0.03 0.07 -0.04 2.70 2.75 1n91A5 GLY 49 H -0.02 0.12 -0.04 -0.55 8.43 7.95 1n91A5 GLY 49 HA2 -0.01 0.07 0.33 -0.51 4.01 3.89 1n91A5 GLY 49 HA3 -0.01 0.06 0.27 -0.51 4.01 3.82 1n91A5 GLN 50 H -0.04 0.04 -0.42 -0.55 8.47 7.50 1n91A5 GLN 50 HA -0.06 0.08 0.55 -0.75 4.36 4.18 1n91A5 GLN 50 HB2 -0.07 0.06 0.08 -0.04 2.15 2.17 1n91A5 GLN 50 HB3 -0.13 0.02 0.09 -0.04 2.02 1.96 1n91A5 GLN 50 HG2 -0.04 -0.13 -0.04 -0.04 2.40 2.16 1n91A5 GLN 50 HG3 -0.05 0.01 0.02 -0.04 2.39 2.33 1n91A5 GLN 50 HE21 -0.02 -0.05 -0.10 -0.04 6.97 6.76 1n91A5 GLN 50 HE22 -0.02 0.03 -0.02 -0.04 7.69 7.64 1n91A5 ALA 51 H -0.05 0.62 0.09 -0.55 8.40 8.52 1n91A5 ALA 51 HA -0.06 -0.05 0.48 -0.75 4.34 3.96 1n91A5 ALA 51 HB3 -0.04 0.04 0.10 -0.04 1.41 1.46 1n91A5 ASN 52 H -0.02 0.52 0.22 -0.55 8.53 8.71 1n91A5 ASN 52 HA 0.00 -0.02 0.32 -0.75 4.76 4.30 1n91A5 ASN 52 HB2 -0.01 -0.05 0.09 -0.04 2.88 2.87 1n91A5 ASN 52 HB3 -0.00 0.05 -0.05 -0.04 2.79 2.75 1n91A5 ASN 52 HD21 -0.01 -0.04 0.00 -0.04 7.03 6.94 1n91A5 ASN 52 HD22 -0.00 0.01 0.00 -0.04 7.74 7.71 1n91A5 SER 53 H 0.01 0.36 -0.47 -0.55 8.46 7.82 1n91A5 SER 53 HA 0.05 0.00 0.36 -0.75 4.49 4.14 1n91A5 SER 53 HB2 0.03 0.14 0.19 -0.04 3.95 4.27 1n91A5 SER 53 HB3 0.08 -0.06 0.02 -0.04 3.93 3.93 1n91A5 HIS 54 H 0.13 0.50 -0.05 -0.55 8.41 8.45 1n91A5 HIS 54 HA 0.05 -0.02 0.42 -0.75 4.63 4.33 1n91A5 HIS 54 HB2 -0.00 0.25 0.26 -0.04 3.26 3.73 1n91A5 HIS 54 HB3 -0.00 -0.08 -0.03 -0.04 3.20 3.04 1n91A5 HIS 54 HD2 -0.02 -0.15 -0.10 -0.04 6.97 6.64 1n91A5 HIS 54 HE1 0.02 0.01 0.01 -0.04 7.75 7.76 1n91A5 LEU 55 H 0.11 0.62 -0.16 -0.55 8.37 8.39 1n91A5 LEU 55 HA 0.08 -0.06 0.33 -0.75 4.35 3.94 1n91A5 LEU 55 HB2 0.03 0.17 0.08 -0.04 1.64 1.87 1n91A5 LEU 55 HB3 0.02 -0.04 -0.10 -0.04 1.64 1.47 1n91A5 LEU 55 HG -0.01 0.01 -0.11 -0.04 1.64 1.49 1n91A5 LEU 55 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.82 1n91A5 LEU 55 HD23 0.01 0.02 -0.11 -0.04 0.89 0.76 1n91A5 VAL 56 H 0.06 0.60 -0.23 -0.55 8.24 8.11 1n91A5 VAL 56 HA 0.03 -0.01 0.45 -0.75 4.13 3.84 1n91A5 VAL 56 HB 0.03 0.12 0.17 -0.04 2.12 2.40 1n91A5 VAL 56 HG13 0.03 0.01 -0.10 -0.04 0.97 0.87 1n91A5 VAL 56 HG23 0.01 -0.03 0.13 -0.04 0.95 1.02 1n91A5 LYS 57 H 0.08 0.41 -0.28 -0.55 8.42 8.08 1n91A5 LYS 57 HA 0.03 0.06 0.55 -0.75 4.32 4.20 1n91A5 LYS 57 HB2 0.05 0.02 0.06 -0.04 1.87 1.96 1n91A5 LYS 57 HB3 -0.00 -0.00 0.27 -0.04 1.79 2.01 1n91A5 LYS 57 HG2 -0.03 -0.02 -0.23 -0.04 1.46 1.15 1n91A5 LYS 57 HG3 -0.00 -0.01 0.00 -0.04 1.46 1.41 1n91A5 LYS 57 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 1n91A5 LYS 57 HD3 0.03 0.00 -0.02 -0.04 1.68 1.64 1n91A5 LYS 57 HE2 -0.14 -0.01 -0.00 -0.04 2.99 2.81 1n91A5 LYS 57 HE3 -0.40 -0.01 0.03 -0.04 2.99 2.57 1n91A5 PHE 58 H 0.15 0.83 0.20 -0.55 8.34 8.97 1n91A5 PHE 58 HA -0.04 0.01 0.37 -0.75 4.62 4.21 1n91A5 PHE 58 HB2 -0.05 0.04 0.08 -0.04 3.15 3.17 1n91A5 PHE 58 HB3 -0.00 -0.01 0.06 -0.04 3.06 3.07 1n91A5 PHE 58 HD2 -0.03 -0.00 -0.07 -0.04 7.28 7.14 1n91A5 PHE 58 HE2 -0.00 -0.01 -0.01 -0.04 7.38 7.31 1n91A5 PHE 58 HZ 0.00 0.03 0.00 -0.04 7.32 7.31 1n91A5 LEU 59 H 0.19 0.45 -0.13 -0.55 8.37 8.33 1n91A5 LEU 59 HA 0.16 -0.00 0.47 -0.75 4.35 4.22 1n91A5 LEU 59 HB2 0.07 0.29 0.11 -0.04 1.64 2.08 1n91A5 LEU 59 HB3 0.01 0.02 -0.11 -0.04 1.64 1.51 1n91A5 LEU 59 HG 0.18 -0.01 -0.01 -0.04 1.64 1.75 1n91A5 LEU 59 HD13 0.27 -0.01 -0.10 -0.04 0.93 1.06 1n91A5 LEU 59 HD23 -0.03 -0.00 -0.08 -0.04 0.89 0.73 1n91A5 GLY 60 H 0.05 0.23 -0.44 -0.55 8.43 7.72 1n91A5 GLY 60 HA2 0.04 0.02 0.28 -0.51 4.01 3.85 1n91A5 GLY 60 HA3 0.02 0.22 0.36 -0.51 4.01 4.10 1n91A5 LYS 61 H -0.02 0.50 -0.49 -0.55 8.42 7.85 1n91A5 LYS 61 HA -0.03 0.09 0.58 -0.75 4.32 4.21 1n91A5 LYS 61 HB2 -0.10 0.22 0.14 -0.04 1.87 2.09 1n91A5 LYS 61 HB3 -0.14 -0.04 0.01 -0.04 1.79 1.59 1n91A5 LYS 61 HG2 -0.06 -0.02 0.01 -0.04 1.46 1.35 1n91A5 LYS 61 HG3 -0.04 -0.00 -0.01 -0.04 1.46 1.37 1n91A5 LYS 61 HD2 -0.05 -0.01 -0.03 -0.04 1.69 1.56 1n91A5 LYS 61 HD3 -0.09 -0.02 -0.02 -0.04 1.68 1.51 1n91A5 LYS 61 HE2 -0.03 -0.04 -0.02 -0.04 2.99 2.86 1n91A5 LYS 61 HE3 -0.04 -0.00 -0.01 -0.04 2.99 2.89 1n91A5 GLN 62 H -0.13 0.52 0.14 -0.55 8.47 8.46 1n91A5 GLN 62 HA -0.13 0.00 0.39 -0.75 4.36 3.87 1n91A5 GLN 62 HB2 -0.25 -0.04 0.14 -0.04 2.15 1.96 1n91A5 GLN 62 HB3 -0.02 0.01 0.20 -0.04 2.02 2.16 1n91A5 GLN 62 HG2 -0.05 -0.09 -0.02 -0.04 2.40 2.20 1n91A5 GLN 62 HG3 -0.17 0.08 -0.31 -0.04 2.39 1.95 1n91A5 GLN 62 HE21 -0.14 -0.01 0.02 -0.04 6.97 6.80 1n91A5 GLN 62 HE22 -0.11 -0.02 0.02 -0.04 7.69 7.54 1n91A5 PHE 63 H 0.18 0.77 -0.06 -0.55 8.34 8.68 1n91A5 PHE 63 HA -0.03 0.33 0.69 -0.75 4.62 4.86 1n91A5 PHE 63 HB2 -0.02 0.21 0.06 -0.04 3.15 3.37 1n91A5 PHE 63 HB3 -0.01 -0.14 0.00 -0.04 3.06 2.87 1n91A5 PHE 63 HD2 -0.01 -0.10 0.02 -0.04 7.28 7.16 1n91A5 PHE 63 HE2 0.00 -0.06 -0.06 -0.04 7.38 7.22 1n91A5 PHE 63 HZ -0.00 -0.05 -0.05 -0.04 7.32 7.19 1n91A5 ARG 64 H 0.06 0.11 -0.73 -0.55 8.46 7.34 1n91A5 ARG 64 HA 0.01 0.11 0.41 -0.75 4.34 4.13 1n91A5 ARG 64 HB2 -0.02 0.04 -0.56 -0.04 1.90 1.32 1n91A5 ARG 64 HB3 0.00 -0.11 0.14 -0.04 1.80 1.79 1n91A5 ARG 64 HG2 -0.01 -0.09 0.10 -0.04 1.67 1.62 1n91A5 ARG 64 HG3 -0.03 0.29 0.05 -0.04 1.67 1.94 1n91A5 ARG 64 HD2 -0.04 0.00 -0.09 -0.04 3.22 3.06 1n91A5 ARG 64 HD3 -0.02 -0.07 -0.01 -0.04 3.22 3.08 1n91A5 VAL 65 H 0.14 -0.08 -0.76 -0.55 8.24 6.98 1n91A5 VAL 65 HA 0.05 0.10 0.60 -0.75 4.13 4.13 1n91A5 VAL 65 HB 0.04 0.08 0.09 -0.04 2.12 2.29 1n91A5 VAL 65 HG13 0.17 0.06 -0.00 -0.04 0.97 1.16 1n91A5 VAL 65 HG23 0.02 -0.00 -0.20 -0.04 0.95 0.73 1n91A5 ALA 66 H 0.02 0.16 0.15 -0.55 8.40 8.19 1n91A5 ALA 66 HA 0.01 0.13 0.44 -0.75 4.34 4.17 1n91A5 ALA 66 HB3 0.01 -0.01 0.10 -0.04 1.41 1.46 1n91A5 LYS 67 H 0.01 0.17 0.21 -0.55 8.42 8.25 1n91A5 LYS 67 HA 0.00 0.21 0.55 -0.75 4.32 4.32 1n91A5 LYS 67 HB2 0.01 0.03 0.08 -0.04 1.87 1.94 1n91A5 LYS 67 HB3 0.01 0.09 0.13 -0.04 1.79 1.98 1n91A5 LYS 67 HG2 0.01 0.02 0.14 -0.04 1.46 1.59 1n91A5 LYS 67 HG3 0.00 -0.08 0.06 -0.04 1.46 1.40 1n91A5 LYS 67 HD2 0.01 0.00 -0.04 -0.04 1.69 1.62 1n91A5 LYS 67 HD3 0.01 0.03 0.01 -0.04 1.68 1.69 1n91A5 LYS 67 HE2 0.01 0.02 0.02 -0.04 2.99 3.00 1n91A5 LYS 67 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 1n91A5 SER 68 H 0.00 0.05 -0.13 -0.55 8.46 7.83 1n91A5 SER 68 HA -0.00 0.13 0.40 -0.75 4.49 4.26 1n91A5 SER 68 HB2 0.00 -0.06 0.07 -0.04 3.95 3.92 1n91A5 SER 68 HB3 -0.00 0.06 -0.05 -0.04 3.93 3.90 1n91A5 GLN 69 H -0.01 0.16 -0.88 -0.55 8.47 7.20 1n91A5 GLN 69 HA -0.01 0.12 0.70 -0.75 4.36 4.42 1n91A5 GLN 69 HB2 -0.01 0.19 0.03 -0.04 2.15 2.32 1n91A5 GLN 69 HB3 -0.02 0.05 0.18 -0.04 2.02 2.19 1n91A5 GLN 69 HG2 -0.00 -0.01 -0.11 -0.04 2.40 2.23 1n91A5 GLN 69 HG3 -0.00 -0.19 -0.21 -0.04 2.39 1.95 1n91A5 GLN 69 HE21 0.00 -0.06 -0.03 -0.04 6.97 6.85 1n91A5 GLN 69 HE22 0.01 0.06 0.03 -0.04 7.69 7.75 1n91A5 VAL 70 H -0.02 0.23 -0.40 -0.55 8.24 7.50 1n91A5 VAL 70 HA -0.07 0.24 0.84 -0.75 4.13 4.39 1n91A5 VAL 70 HB -0.01 0.04 0.26 -0.04 2.12 2.37 1n91A5 VAL 70 HG13 -0.04 -0.04 -0.17 -0.04 0.97 0.67 1n91A5 VAL 70 HG23 -0.04 0.03 -0.14 -0.04 0.95 0.76 1n91A5 VAL 71 H -0.04 0.66 0.22 -0.55 8.24 8.53 1n91A5 VAL 71 HA -0.02 0.17 0.92 -0.75 4.13 4.45 1n91A5 VAL 71 HB -0.02 -0.05 0.09 -0.04 2.12 2.10 1n91A5 VAL 71 HG13 -0.01 -0.00 -0.16 -0.04 0.97 0.75 1n91A5 VAL 71 HG23 -0.02 0.06 -0.27 -0.04 0.95 0.68 1n91A5 ILE 72 H -0.02 0.25 0.04 -0.55 8.25 7.97 1n91A5 ILE 72 HA -0.03 0.12 0.50 -0.75 4.18 4.01 1n91A5 ILE 72 HB -0.02 0.00 0.16 -0.04 1.89 1.99 1n91A5 ILE 72 HG12 -0.03 0.02 -0.14 -0.04 1.49 1.30 1n91A5 ILE 72 HG13 -0.02 0.05 -0.06 -0.04 1.21 1.14 1n91A5 ILE 72 HG23 -0.03 -0.04 -0.34 -0.04 0.93 0.48 1n91A5 ILE 72 HD13 -0.01 0.03 -0.05 -0.04 0.88 0.82 1n91A5 GLU 73 H -0.02 0.55 0.24 -0.55 8.60 8.82 1n91A5 GLU 73 HA -0.00 0.02 0.29 -0.75 4.29 3.85 1n91A5 GLU 73 HB2 -0.01 0.20 0.14 -0.04 2.09 2.39 1n91A5 GLU 73 HB3 0.01 -0.03 0.05 -0.04 1.99 1.99 1n91A5 GLU 73 HG2 -0.01 -0.03 -0.03 -0.04 2.34 2.23 1n91A5 GLU 73 HG3 -0.00 -0.01 0.00 -0.04 2.34 2.29 1n91A5 LYS 74 H -0.01 -0.08 -1.18 -0.55 8.42 6.60 1n91A5 LYS 74 HA 0.02 -0.07 0.33 -0.75 4.32 3.85 1n91A5 LYS 74 HB2 0.07 0.09 -0.47 -0.04 1.87 1.51 1n91A5 LYS 74 HB3 0.16 -0.02 -0.15 -0.04 1.79 1.74 1n91A5 LYS 74 HG2 0.07 -0.11 0.04 -0.04 1.46 1.42 1n91A5 LYS 74 HG3 0.04 0.13 0.23 -0.04 1.46 1.82 1n91A5 LYS 74 HD2 0.05 0.06 0.02 -0.04 1.69 1.78 1n91A5 LYS 74 HD3 0.09 -0.04 -0.05 -0.04 1.68 1.64 1n91A5 LYS 74 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 1n91A5 LYS 74 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.92 1n91A5 GLY 75 H 0.00 -0.03 0.16 -0.55 8.43 8.02 1n91A5 GLY 75 HA2 -0.03 0.45 0.38 -0.51 4.01 4.29 1n91A5 GLY 75 HA3 -0.07 0.05 0.72 -0.51 4.01 4.21 1n91A5 GLU 76 H -0.01 -0.02 0.13 -0.55 8.60 8.15 1n91A5 GLU 76 HA -0.02 0.05 0.35 -0.75 4.29 3.91 1n91A5 GLU 76 HB2 -0.01 -0.03 0.07 -0.04 2.09 2.07 1n91A5 GLU 76 HB3 -0.01 -0.01 0.09 -0.04 1.99 2.01 1n91A5 GLU 76 HG2 -0.01 0.05 0.13 -0.04 2.34 2.46 1n91A5 GLU 76 HG3 -0.01 -0.10 0.13 -0.04 2.34 2.33 1n91A5 LEU 77 H -0.02 -0.19 -0.41 -0.55 8.37 7.20 1n91A5 LEU 77 HA -0.04 0.19 0.82 -0.75 4.35 4.58 1n91A5 LEU 77 HB2 -0.02 -0.09 -0.11 -0.04 1.64 1.37 1n91A5 LEU 77 HB3 -0.02 -0.05 0.02 -0.04 1.64 1.55 1n91A5 LEU 77 HG -0.03 0.06 -0.06 -0.04 1.64 1.56 1n91A5 LEU 77 HD13 -0.03 0.06 -0.01 -0.04 0.93 0.91 1n91A5 LEU 77 HD23 -0.02 -0.00 -0.02 -0.04 0.89 0.81 1n91A5 GLY 78 H -0.02 -0.20 0.03 -0.55 8.43 7.69 1n91A5 GLY 78 HA2 -0.05 0.05 0.45 -0.51 4.01 3.95 1n91A5 GLY 78 HA3 -0.01 -0.03 0.33 -0.51 4.01 3.79 1n91A5 ARG 79 H -0.15 0.06 0.22 -0.55 8.46 8.04 1n91A5 ARG 79 HA -0.32 0.28 0.50 -0.75 4.34 4.05 1n91A5 ARG 79 HB2 -0.84 -0.10 0.11 -0.04 1.90 1.03 1n91A5 ARG 79 HB3 -1.28 0.03 0.08 -0.04 1.80 0.60 1n91A5 ARG 79 HG2 -0.20 0.01 0.10 -0.04 1.67 1.54 1n91A5 ARG 79 HG3 -0.20 0.08 0.15 -0.04 1.67 1.67 1n91A5 ARG 79 HD2 -0.04 0.02 0.08 -0.04 3.22 3.23 1n91A5 ARG 79 HD3 -0.09 -0.12 0.18 -0.04 3.22 3.14 1n91A5 HIS 80 H -0.05 -0.12 -0.24 -0.55 8.41 7.45 1n91A5 HIS 80 HA 0.07 0.13 0.53 -0.75 4.63 4.60 1n91A5 HIS 80 HB2 0.11 -0.02 0.06 -0.04 3.26 3.38 1n91A5 HIS 80 HB3 0.00 -0.10 -0.01 -0.04 3.20 3.05 1n91A5 HIS 80 HD2 0.01 -0.10 -0.31 -0.04 6.97 6.52 1n91A5 HIS 80 HE1 0.04 -0.01 -0.02 -0.04 7.75 7.71 1n91A5 LYS 81 H -0.66 0.27 0.39 -0.55 8.42 7.86 1n91A5 LYS 81 HA -0.22 0.24 1.03 -0.75 4.32 4.61 1n91A5 LYS 81 HB2 -0.14 0.12 -0.18 -0.04 1.87 1.63 1n91A5 LYS 81 HB3 -0.14 -0.12 0.12 -0.04 1.79 1.61 1n91A5 LYS 81 HG2 -0.09 0.06 -0.03 -0.04 1.46 1.36 1n91A5 LYS 81 HG3 -0.10 -0.12 0.09 -0.04 1.46 1.29 1n91A5 LYS 81 HD2 -0.07 -0.00 -0.12 -0.04 1.69 1.46 1n91A5 LYS 81 HD3 -0.04 -0.05 -0.09 -0.04 1.68 1.46 1n91A5 LYS 81 HE2 -0.05 -0.02 -0.12 -0.04 2.99 2.76 1n91A5 LYS 81 HE3 -0.04 -0.10 -0.13 -0.04 2.99 2.68 1n91A5 GLN 82 H -0.12 0.16 0.08 -0.55 8.47 8.04 1n91A5 GLN 82 HA -0.08 0.20 0.36 -0.75 4.36 4.09 1n91A5 GLN 82 HB2 -0.00 -0.05 0.04 -0.04 2.15 2.09 1n91A5 GLN 82 HB3 -0.01 0.06 0.03 -0.04 2.02 2.05 1n91A5 GLN 82 HG2 -0.14 -0.01 -0.59 -0.04 2.40 1.63 1n91A5 GLN 82 HG3 -0.00 -0.12 -0.10 -0.04 2.39 2.13 1n91A5 GLN 82 HE21 0.05 -0.04 -0.10 -0.04 6.97 6.84 1n91A5 GLN 82 HE22 0.08 0.00 -0.09 -0.04 7.69 7.64 1n91A5 ILE 83 H -0.07 0.61 0.24 -0.55 8.25 8.48 1n91A5 ILE 83 HA -0.05 0.08 0.63 -0.75 4.18 4.09 1n91A5 ILE 83 HB -0.08 -0.01 0.03 -0.04 1.89 1.79 1n91A5 ILE 83 HG12 -0.04 -0.05 -0.12 -0.04 1.49 1.24 1n91A5 ILE 83 HG13 -0.06 0.01 0.04 -0.04 1.21 1.17 1n91A5 ILE 83 HG23 -0.07 0.01 -0.25 -0.04 0.93 0.58 1n91A5 ILE 83 HD13 -0.02 0.02 -0.09 -0.04 0.88 0.74 1n91A5 LYS 84 H -0.06 0.37 0.24 -0.55 8.42 8.42 1n91A5 LYS 84 HA -0.07 0.21 1.06 -0.75 4.32 4.76 1n91A5 LYS 84 HB2 -0.03 -0.01 0.00 -0.04 1.87 1.79 1n91A5 LYS 84 HB3 -0.03 0.01 0.28 -0.04 1.79 2.00 1n91A5 LYS 84 HG2 -0.02 -0.03 -0.07 -0.04 1.46 1.30 1n91A5 LYS 84 HG3 -0.04 0.06 -0.30 -0.04 1.46 1.14 1n91A5 LYS 84 HD2 -0.04 0.04 -0.10 -0.04 1.69 1.55 1n91A5 LYS 84 HD3 -0.02 -0.08 -0.18 -0.04 1.68 1.36 1n91A5 LYS 84 HE2 -0.04 0.01 -0.80 -0.04 2.99 2.12 1n91A5 LYS 84 HE3 -0.06 0.16 -0.17 -0.04 2.99 2.88 1n91A5 ILE 85 H -0.13 0.69 0.26 -0.55 8.25 8.52 1n91A5 ILE 85 HA -0.13 0.30 0.86 -0.75 4.18 4.46 1n91A5 ILE 85 HB -0.37 0.01 0.14 -0.04 1.89 1.62 1n91A5 ILE 85 HG12 -1.10 -0.03 -0.10 -0.04 1.49 0.23 1n91A5 ILE 85 HG13 -0.36 0.07 -0.12 -0.04 1.21 0.76 1n91A5 ILE 85 HG23 -0.23 0.02 -0.18 -0.04 0.93 0.50 1n91A5 ILE 85 HD13 -0.23 0.02 -0.38 -0.04 0.88 0.24 1n91A5 ILE 86 H -0.05 0.68 0.26 -0.55 8.25 8.60 1n91A5 ILE 86 HA -0.02 0.19 0.67 -0.75 4.18 4.27 1n91A5 ILE 86 HB -0.01 -0.06 0.11 -0.04 1.89 1.89 1n91A5 ILE 86 HG12 -0.02 -0.07 -0.10 -0.04 1.49 1.27 1n91A5 ILE 86 HG13 -0.03 0.17 -0.03 -0.04 1.21 1.28 1n91A5 ILE 86 HG23 -0.00 0.05 0.09 -0.04 0.93 1.02 1n91A5 ILE 86 HD13 -0.01 -0.01 0.02 -0.04 0.88 0.84 1n91A5 ASN 87 H 0.00 0.34 0.24 -0.55 8.53 8.57 1n91A5 ASN 87 HA 0.02 0.04 0.38 -0.75 4.76 4.45 1n91A5 ASN 87 HB2 0.01 -0.01 -0.15 -0.04 2.88 2.69 1n91A5 ASN 87 HB3 0.02 0.02 0.10 -0.04 2.79 2.88 1n91A5 ASN 87 HD21 0.01 -0.02 0.00 -0.04 7.03 6.98 1n91A5 ASN 87 HD22 0.01 -0.02 0.01 -0.04 7.74 7.70 1n91A5 PRO 88 HA 0.15 0.09 0.38 -0.51 4.44 4.54 1n91A5 PRO 88 HB2 0.11 0.01 -0.20 -0.04 2.28 2.16 1n91A5 PRO 88 HB3 0.25 0.02 -0.07 -0.04 2.02 2.17 1n91A5 PRO 88 HG2 0.06 0.03 -0.06 -0.04 2.03 2.03 1n91A5 PRO 88 HG3 0.07 0.04 -0.07 -0.04 2.03 2.03 1n91A5 PRO 88 HD2 0.04 0.10 0.11 -0.04 3.68 3.88 1n91A5 PRO 88 HD3 0.03 0.07 0.10 -0.04 3.65 3.81 1n91A5 GLN 89 H 0.12 0.10 0.17 -0.55 8.47 8.32 1n91A5 GLN 89 HA 0.02 0.15 0.85 -0.75 4.36 4.63 1n91A5 GLN 89 HB2 0.03 0.17 0.00 -0.04 2.15 2.30 1n91A5 GLN 89 HB3 0.01 -0.06 0.04 -0.04 2.02 1.97 1n91A5 GLN 89 HG2 0.04 0.04 -0.36 -0.04 2.40 2.08 1n91A5 GLN 89 HG3 0.02 0.02 -0.06 -0.04 2.39 2.33 1n91A5 GLN 89 HE21 0.03 0.14 -0.52 -0.04 6.97 6.57 1n91A5 GLN 89 HE22 0.01 -0.11 -0.07 -0.04 7.69 7.49 1n91A5 GLN 90 H 0.01 0.08 0.17 -0.55 8.47 8.18 1n91A5 GLN 90 HA -0.11 0.06 0.71 -0.75 4.36 4.27 1n91A5 GLN 90 HB2 -0.08 0.02 -0.12 -0.04 2.15 1.93 1n91A5 GLN 90 HB3 -0.11 0.17 -0.05 -0.04 2.02 1.98 1n91A5 GLN 90 HG2 -0.28 0.07 -0.22 -0.04 2.40 1.93 1n91A5 GLN 90 HG3 -0.17 -0.09 -0.14 -0.04 2.39 1.95 1n91A5 GLN 90 HE21 -0.15 0.45 0.14 -0.04 6.97 7.37 1n91A5 GLN 90 HE22 -0.09 -0.13 0.00 -0.04 7.69 7.43 1n91A5 ILE 91 H -0.17 0.19 0.02 -0.55 8.25 7.73 1n91A5 ILE 91 HA -0.89 0.22 0.90 -0.75 4.18 3.66 1n91A5 ILE 91 HB -0.01 0.01 -0.12 -0.04 1.89 1.72 1n91A5 ILE 91 HG12 -0.04 -0.03 -0.33 -0.04 1.49 1.05 1n91A5 ILE 91 HG13 -0.05 0.03 -0.11 -0.04 1.21 1.03 1n91A5 ILE 91 HG23 -0.06 -0.01 -0.03 -0.04 0.93 0.80 1n91A5 ILE 91 HD13 0.11 -0.00 -0.17 -0.04 0.88 0.78 1n91A5 PRO 92 HA -0.15 0.16 0.38 -0.51 4.44 4.33 1n91A5 PRO 92 HB2 -0.05 -0.21 0.00 -0.04 2.28 1.99 1n91A5 PRO 92 HB3 -0.10 0.10 0.09 -0.04 2.02 2.06 1n91A5 PRO 92 HG2 -0.01 -0.03 0.04 -0.04 2.03 1.99 1n91A5 PRO 92 HG3 -0.19 0.12 -0.00 -0.04 2.03 1.91 1n91A5 PRO 92 HD2 -0.52 0.06 0.16 -0.04 3.68 3.33 1n91A5 PRO 92 HD3 -1.06 0.39 0.09 -0.04 3.65 3.03 1n91A5 PRO 93 HA -0.07 0.12 0.33 -0.51 4.44 4.32 1n91A5 PRO 93 HB2 -0.06 0.02 -0.06 -0.04 2.28 2.14 1n91A5 PRO 93 HB3 -0.10 0.07 0.09 -0.04 2.02 2.04 1n91A5 PRO 93 HG2 -0.04 0.01 0.08 -0.04 2.03 2.05 1n91A5 PRO 93 HG3 -0.07 0.09 0.09 -0.04 2.03 2.10 1n91A5 PRO 93 HD2 -0.07 0.09 0.23 -0.04 3.68 3.89 1n91A5 PRO 93 HD3 -0.09 0.26 0.21 -0.04 3.65 3.99 1n91A5 GLU 94 H -0.02 0.13 -0.36 -0.55 8.60 7.80 1n91A5 GLU 94 HA 0.00 0.08 0.35 -0.75 4.29 3.96 1n91A5 GLU 94 HB2 0.02 -0.00 0.06 -0.04 2.09 2.13 1n91A5 GLU 94 HB3 0.03 -0.01 0.01 -0.04 1.99 1.98 1n91A5 GLU 94 HG2 0.04 0.01 -0.05 -0.04 2.34 2.30 1n91A5 GLU 94 HG3 0.02 0.06 -0.14 -0.04 2.34 2.24 1n91A5 VAL 95 H 0.01 0.22 -0.18 -0.55 8.24 7.74 1n91A5 VAL 95 HA 0.03 0.12 0.39 -0.75 4.13 3.92 1n91A5 VAL 95 HB 0.08 0.10 -0.07 -0.04 2.12 2.19 1n91A5 VAL 95 HG13 0.09 0.01 -0.06 -0.04 0.97 0.96 1n91A5 VAL 95 HG23 0.13 -0.01 -0.04 -0.04 0.95 0.99 1n91A5 ALA 96 H -0.02 0.20 -0.67 -0.55 8.40 7.37 1n91A5 ALA 96 HA -0.01 0.07 0.43 -0.75 4.34 4.08 1n91A5 ALA 96 HB3 -0.05 0.05 -0.02 -0.04 1.41 1.35 1n91A5 ALA 97 H -0.03 0.47 -0.28 -0.55 8.40 8.02 1n91A5 ALA 97 HA -0.07 0.01 0.38 -0.75 4.34 3.91 1n91A5 ALA 97 HB3 -0.04 0.05 0.09 -0.04 1.41 1.46 1n91A5 LEU 98 H -0.02 0.24 -0.55 -0.55 8.37 7.49 1n91A5 LEU 98 HA -0.05 0.15 0.67 -0.75 4.35 4.37 1n91A5 LEU 98 HB2 -0.00 0.07 -0.04 -0.04 1.64 1.62 1n91A5 LEU 98 HB3 -0.02 0.03 0.09 -0.04 1.64 1.70 1n91A5 LEU 98 HG -0.01 -0.01 -0.04 -0.04 1.64 1.53 1n91A5 LEU 98 HD13 0.00 0.01 -0.10 -0.04 0.93 0.80 1n91A5 LEU 98 HD23 -0.04 0.01 -0.15 -0.04 0.89 0.67 1n91A5 ILE 99 H -0.02 0.11 -0.40 -0.55 8.25 7.38 1n91A5 ILE 99 HA -0.01 0.17 0.78 -0.75 4.18 4.37 1n91A5 ILE 99 HB -0.00 -0.02 0.11 -0.04 1.89 1.93 1n91A5 ILE 99 HG12 0.01 -0.02 -0.08 -0.04 1.49 1.36 1n91A5 ILE 99 HG13 0.01 0.09 -0.12 -0.04 1.21 1.15 1n91A5 ILE 99 HG23 0.00 -0.01 -0.04 -0.04 0.93 0.84 1n91A5 ILE 99 HD13 0.04 -0.04 -0.15 -0.04 0.88 0.69 1n91A5 ASN 100 H -0.03 0.70 0.11 -0.55 8.53 8.76 1n91A5 ASN 100 HA -0.01 0.09 0.56 -0.75 4.76 4.64 1n91A5 ASN 100 HB2 -0.04 0.12 0.09 -0.04 2.88 3.01 1n91A5 ASN 100 HB3 -0.04 0.01 -0.03 -0.04 2.79 2.68 1n91A5 ASN 100 HD21 -0.01 0.05 0.02 -0.04 7.03 7.05 1n91A5 ASN 100 HD22 0.00 -0.03 0.02 -0.04 7.74 7.69 1n91A5 LEU 101 H -0.04 0.24 -0.26 -0.55 8.37 7.76 1n91A5 LEU 101 HA -0.09 0.09 0.26 -0.75 4.35 3.85 1n91A5 LEU 101 HB2 -0.02 0.07 -0.51 -0.04 1.64 1.14 1n91A5 LEU 101 HB3 0.01 0.03 0.17 -0.04 1.64 1.81 1n91A5 LEU 101 HG -0.10 0.03 -0.01 -0.04 1.64 1.52 1n91A5 LEU 101 HD13 -0.01 -0.00 -0.05 -0.04 0.93 0.83 1n91A5 LEU 101 HD23 -0.03 -0.03 -0.09 -0.04 0.89 0.70 1n91A5 GLU 102 H 0.01 0.62 -0.73 -0.55 8.60 7.95 1n91A5 GLU 102 HA -0.04 -0.03 0.30 -0.75 4.29 3.76 1n91A5 GLU 102 HB2 0.03 -0.03 0.05 -0.04 2.09 2.10 1n91A5 GLU 102 HB3 -0.03 -0.07 0.02 -0.04 1.99 1.87 1n91A5 GLU 102 HG2 -0.02 -0.03 0.05 -0.04 2.34 2.31 1n91A5 GLU 102 HG3 0.01 0.26 0.10 -0.04 2.34 2.67 1n91A5 HIS 103 H 0.15 0.14 0.12 -0.55 8.41 8.28 1n91A5 HIS 103 HA 0.07 0.04 0.77 -0.75 4.63 4.76 1n91A5 HIS 103 HB2 0.03 -0.17 0.11 -0.04 3.26 3.19 1n91A5 HIS 103 HB3 -0.01 0.20 -0.09 -0.04 3.20 3.25 1n91A5 HIS 103 HD2 0.04 -0.08 0.07 -0.04 6.97 6.95 1n91A5 HIS 103 HE1 -0.01 -0.03 -0.01 -0.04 7.75 7.66 1n91A5 HIS 104 H -0.21 0.14 -0.12 -0.55 8.41 7.67 1n91A5 HIS 104 HA -0.10 0.08 0.35 -0.75 4.63 4.21 1n91A5 HIS 104 HB2 -0.02 -0.11 0.12 -0.04 3.26 3.21 1n91A5 HIS 104 HB3 -0.00 0.07 0.03 -0.04 3.20 3.25 1n91A5 HIS 104 HD2 -0.05 0.01 -0.02 -0.04 6.97 6.86 1n91A5 HIS 104 HE1 -0.00 0.03 -0.01 -0.04 7.75 7.73 1n91A5 HIS 105 H 0.21 0.11 -0.14 -0.55 8.41 8.05 1n91A5 HIS 105 HA 0.06 0.18 0.69 -0.75 4.63 4.80 1n91A5 HIS 105 HB2 0.04 0.08 -0.18 -0.04 3.26 3.16 1n91A5 HIS 105 HB3 0.05 -0.03 0.06 -0.04 3.20 3.25 1n91A5 HIS 105 HD2 0.02 -0.01 -0.04 -0.04 6.97 6.90 1n91A5 HIS 105 HE1 0.03 -0.00 -0.01 -0.04 7.75 7.73 1n91A5 HIS 106 H 0.17 0.25 -0.00 -0.55 8.41 8.28 1n91A5 HIS 106 HA 0.00 0.05 0.26 -0.75 4.63 4.19 1n91A5 HIS 106 HB2 -0.29 0.04 -0.02 -0.04 3.26 2.94 1n91A5 HIS 106 HB3 -0.34 0.16 -0.11 -0.04 3.20 2.87 1n91A5 HIS 106 HD2 -0.04 0.06 -0.03 -0.04 6.97 6.92 1n91A5 HIS 106 HE1 -0.04 0.01 0.01 -0.04 7.75 7.69 1n91A5 HIS 107 H 0.12 0.15 -0.23 -0.55 8.41 7.90 1n91A5 HIS 107 HA -0.02 0.14 0.52 -0.75 4.63 4.51 1n91A5 HIS 107 HB2 0.05 -0.12 -0.04 -0.04 3.26 3.11 1n91A5 HIS 107 HB3 0.03 0.10 0.16 -0.04 3.20 3.44 1n91A5 HIS 107 HD2 0.03 0.12 -0.05 -0.04 6.97 7.02 1n91A5 HIS 107 HE1 -0.02 -0.01 -0.06 -0.04 7.75 7.61 1n91A5 HIS 108 H 0.15 0.38 0.13 -0.55 8.41 8.53 1n91A5 HIS 108 HA -0.04 0.03 0.18 -0.75 4.63 4.04 1n91A5 HIS 108 HB2 -0.04 -0.05 -0.29 -0.04 3.26 2.85 1n91A5 HIS 108 HB3 -0.15 0.17 0.09 -0.04 3.20 3.27 1n91A5 HIS 108 HD2 0.02 -0.01 0.02 -0.04 6.97 6.96 1n91A5 HIS 108 HE1 -0.03 -0.03 -0.01 -0.04 7.75 7.65