============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 17 0.900 64.722 171.356 101.219 -99.200 -91.000 HIS 30 0.900 48.588 187.103 110.777 -99.200 -91.000 HIS 34 0.900 44.915 187.508 112.372 -99.200 -91.000 PHE 35 1.000 43.945 193.050 107.352 -99.200 -91.000 TRP 53 1.040 61.479 184.040 98.783 -99.200 -91.000 TRP6 53 1.020 62.248 182.029 97.822 -99.200 -91.000 PHE 71 1.000 41.075 198.102 98.184 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1njiY1 GLU 7 HA 0.21 0.23 0.55 -0.75 4.29 4.53 1njiY1 GLU 7 HB2 0.11 -0.10 0.13 -0.04 2.09 2.19 1njiY1 GLU 7 HB3 0.08 -0.05 0.07 -0.04 1.99 2.05 1njiY1 GLU 7 HG2 0.07 -0.04 -0.26 -0.04 2.34 2.07 1njiY1 GLU 7 HG3 0.09 0.08 0.01 -0.04 2.34 2.48 1njiY1 ARG 8 H 0.18 0.50 0.36 -0.55 8.46 8.95 1njiY1 ARG 8 HA 0.08 0.01 0.44 -0.75 4.34 4.12 1njiY1 ARG 8 HB2 0.05 -0.06 0.18 -0.04 1.90 2.03 1njiY1 ARG 8 HB3 0.08 0.22 -0.28 -0.04 1.80 1.78 1njiY1 ARG 8 HG2 0.40 -0.02 -0.19 -0.04 1.67 1.81 1njiY1 ARG 8 HG3 0.14 -0.01 -0.48 -0.04 1.67 1.28 1njiY1 ARG 8 HD2 -0.13 -0.04 -0.14 -0.04 3.22 2.87 1njiY1 ARG 8 HD3 -0.06 -0.02 -0.05 -0.04 3.22 3.05 1njiY1 VAL 9 H 0.06 0.19 0.19 -0.55 8.24 8.13 1njiY1 VAL 9 HA 0.07 0.20 1.00 -0.75 4.13 4.65 1njiY1 VAL 9 HB 0.03 -0.02 0.14 -0.04 2.12 2.23 1njiY1 VAL 9 HG13 0.02 -0.02 -0.24 -0.04 0.97 0.70 1njiY1 VAL 9 HG23 0.03 -0.00 -0.08 -0.04 0.95 0.86 1njiY1 VAL 10 H 0.07 0.78 0.35 -0.55 8.24 8.89 1njiY1 VAL 10 HA 0.03 0.19 1.06 -0.75 4.13 4.66 1njiY1 VAL 10 HB 0.16 0.03 0.01 -0.04 2.12 2.28 1njiY1 VAL 10 HG13 0.11 -0.02 -0.24 -0.04 0.97 0.78 1njiY1 VAL 10 HG23 0.15 0.01 -0.28 -0.04 0.95 0.78 1njiY1 THR 11 H -0.01 0.21 0.13 -0.55 8.28 8.07 1njiY1 THR 11 HA -0.03 0.11 0.76 -0.75 4.39 4.47 1njiY1 THR 11 HB -0.03 0.02 0.14 -0.04 4.32 4.41 1njiY1 THR 11 HG23 -0.03 -0.01 -0.21 -0.04 1.22 0.93 1njiY1 ILE 12 H -0.10 0.60 0.23 -0.55 8.25 8.43 1njiY1 ILE 12 HA -0.51 0.20 0.78 -0.75 4.18 3.90 1njiY1 ILE 12 HB -0.14 -0.05 0.01 -0.04 1.89 1.66 1njiY1 ILE 12 HG12 -0.10 0.19 0.08 -0.04 1.49 1.62 1njiY1 ILE 12 HG13 -0.08 -0.04 -0.06 -0.04 1.21 0.99 1njiY1 ILE 12 HG23 -0.47 0.03 -0.10 -0.04 0.93 0.35 1njiY1 ILE 12 HD13 -0.19 -0.01 -0.28 -0.04 0.88 0.36 1njiY1 PRO 13 HA -0.05 0.17 0.73 -0.51 4.44 4.78 1njiY1 PRO 13 HB2 -0.01 -0.10 0.09 -0.04 2.28 2.22 1njiY1 PRO 13 HB3 -0.02 0.05 0.10 -0.04 2.02 2.11 1njiY1 PRO 13 HG2 0.02 -0.02 0.13 -0.04 2.03 2.12 1njiY1 PRO 13 HG3 0.04 0.06 0.10 -0.04 2.03 2.19 1njiY1 PRO 13 HD2 -0.28 0.08 0.27 -0.04 3.68 3.70 1njiY1 PRO 13 HD3 -0.09 0.29 0.24 -0.04 3.65 4.04 1njiY1 LEU 14 H -0.03 0.76 0.30 -0.55 8.37 8.85 1njiY1 LEU 14 HA -0.03 0.14 0.81 -0.75 4.35 4.52 1njiY1 LEU 14 HB2 -0.04 0.17 -0.03 -0.04 1.64 1.70 1njiY1 LEU 14 HB3 -0.04 -0.09 0.09 -0.04 1.64 1.55 1njiY1 LEU 14 HG -0.05 0.06 -0.54 -0.04 1.64 1.07 1njiY1 LEU 14 HD13 -0.04 0.03 -0.25 -0.04 0.93 0.63 1njiY1 LEU 14 HD23 -0.04 0.02 -0.21 -0.04 0.89 0.62 1njiY1 ARG 15 H -0.01 0.14 -0.03 -0.55 8.46 8.00 1njiY1 ARG 15 HA -0.02 0.13 0.46 -0.75 4.34 4.16 1njiY1 ARG 15 HB2 -0.01 0.04 0.08 -0.04 1.90 1.97 1njiY1 ARG 15 HB3 -0.01 0.03 0.13 -0.04 1.80 1.91 1njiY1 ARG 15 HG2 0.00 -0.02 0.01 -0.04 1.67 1.62 1njiY1 ARG 15 HG3 0.00 0.03 -0.19 -0.04 1.67 1.47 1njiY1 ARG 15 HD2 0.01 0.02 -0.05 -0.04 3.22 3.16 1njiY1 ARG 15 HD3 0.00 0.01 -0.02 -0.04 3.22 3.17 1njiY1 ASP 16 H -0.00 0.13 -0.30 -0.55 8.40 7.68 1njiY1 ASP 16 HA -0.01 0.12 0.47 -0.75 4.63 4.47 1njiY1 ASP 16 HB2 0.01 0.05 -0.02 -0.04 2.71 2.70 1njiY1 ASP 16 HB3 0.00 0.03 0.06 -0.04 2.70 2.75 1njiY1 ALA 17 H -0.02 0.43 -0.55 -0.55 8.40 7.71 1njiY1 ALA 17 HA -0.03 0.07 0.50 -0.75 4.34 4.12 1njiY1 ALA 17 HB3 -0.06 0.04 0.03 -0.04 1.41 1.38 1njiY1 ARG 18 H -0.02 0.35 -0.35 -0.55 8.46 7.89 1njiY1 ARG 18 HA -0.03 0.13 0.48 -0.75 4.34 4.16 1njiY1 ARG 18 HB2 -0.02 0.08 0.07 -0.04 1.90 2.00 1njiY1 ARG 18 HB3 -0.02 -0.04 0.10 -0.04 1.80 1.80 1njiY1 ARG 18 HG2 -0.03 -0.00 0.03 -0.04 1.67 1.63 1njiY1 ARG 18 HG3 -0.03 0.00 0.06 -0.04 1.67 1.67 1njiY1 ARG 18 HD2 -0.01 -0.04 0.04 -0.04 3.22 3.17 1njiY1 ARG 18 HD3 -0.02 -0.05 0.05 -0.04 3.22 3.16 1njiY1 ALA 19 H -0.02 0.21 -0.48 -0.55 8.40 7.57 1njiY1 ALA 19 HA -0.01 0.05 0.46 -0.75 4.34 4.10 1njiY1 ALA 19 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 1njiY1 GLU 20 H -0.03 0.18 -0.45 -0.55 8.60 7.75 1njiY1 GLU 20 HA -0.02 0.08 0.56 -0.75 4.29 4.15 1njiY1 GLU 20 HB2 -0.04 -0.08 0.04 -0.04 2.09 1.97 1njiY1 GLU 20 HB3 -0.06 0.18 0.03 -0.04 1.99 2.10 1njiY1 GLU 20 HG2 -0.08 0.02 -0.04 -0.04 2.34 2.19 1njiY1 GLU 20 HG3 -0.09 0.09 -0.13 -0.04 2.34 2.17 1njiY1 PRO 21 HA 0.02 0.05 0.43 -0.51 4.44 4.43 1njiY1 PRO 21 HB2 0.12 -0.08 -0.03 -0.04 2.28 2.25 1njiY1 PRO 21 HB3 0.08 0.05 0.10 -0.04 2.02 2.21 1njiY1 PRO 21 HG2 -0.13 -0.01 0.05 -0.04 2.03 1.90 1njiY1 PRO 21 HG3 0.01 0.05 0.06 -0.04 2.03 2.11 1njiY1 PRO 21 HD2 -0.04 0.07 0.20 -0.04 3.68 3.87 1njiY1 PRO 21 HD3 -0.00 0.17 0.15 -0.04 3.65 3.92 1njiY1 ASN 22 H 0.04 0.13 0.19 -0.55 8.53 8.34 1njiY1 ASN 22 HA -0.03 0.18 0.39 -0.75 4.76 4.55 1njiY1 ASN 22 HB2 0.04 -0.07 0.17 -0.04 2.88 2.98 1njiY1 ASN 22 HB3 0.01 0.03 0.07 -0.04 2.79 2.86 1njiY1 ASN 22 HD21 0.00 0.04 0.07 -0.04 7.03 7.09 1njiY1 ASN 22 HD22 0.01 -0.05 0.08 -0.04 7.74 7.74 1njiY1 HIS 23 H 0.31 0.08 -0.16 -0.55 8.41 8.10 1njiY1 HIS 23 HA -0.04 0.04 0.35 -0.75 4.63 4.22 1njiY1 HIS 23 HB2 -0.01 -0.01 0.14 -0.04 3.26 3.35 1njiY1 HIS 23 HB3 -0.01 -0.02 0.09 -0.04 3.20 3.22 1njiY1 HIS 23 HD2 0.01 -0.01 -0.05 -0.04 6.97 6.88 1njiY1 HIS 23 HE1 -0.00 0.01 -0.05 -0.04 7.75 7.66 1njiY1 LYS 24 H -0.21 0.54 -0.75 -0.55 8.42 7.44 1njiY1 LYS 24 HA -0.23 0.13 0.90 -0.75 4.32 4.37 1njiY1 LYS 24 HB2 -0.26 0.12 0.00 -0.04 1.87 1.69 1njiY1 LYS 24 HB3 -0.19 -0.10 0.16 -0.04 1.79 1.62 1njiY1 LYS 24 HG2 -0.34 0.02 -0.11 -0.04 1.46 0.99 1njiY1 LYS 24 HG3 -1.35 -0.14 -0.60 -0.04 1.46 -0.66 1njiY1 LYS 24 HD2 -0.28 -0.02 -0.07 -0.04 1.69 1.28 1njiY1 LYS 24 HD3 -0.34 0.01 -0.06 -0.04 1.68 1.25 1njiY1 LYS 24 HE2 -0.12 -0.01 0.01 -0.04 2.99 2.83 1njiY1 LYS 24 HE3 -0.08 -0.01 -0.01 -0.04 2.99 2.85 1njiY1 ARG 25 H -0.17 0.46 0.14 -0.55 8.46 8.34 1njiY1 ARG 25 HA -0.13 0.09 0.44 -0.75 4.34 3.98 1njiY1 ARG 25 HB2 -0.19 -0.01 0.07 -0.04 1.90 1.74 1njiY1 ARG 25 HB3 -0.13 -0.07 -0.02 -0.04 1.80 1.53 1njiY1 ARG 25 HG2 -0.08 0.10 0.01 -0.04 1.67 1.66 1njiY1 ARG 25 HG3 -0.10 0.26 0.29 -0.04 1.67 2.08 1njiY1 ARG 25 HD2 -0.06 0.01 0.15 -0.04 3.22 3.28 1njiY1 ARG 25 HD3 -0.09 -0.13 -0.04 -0.04 3.22 2.92 1njiY1 ALA 26 H -0.44 0.60 0.03 -0.55 8.40 8.04 1njiY1 ALA 26 HA -0.51 0.07 0.27 -0.75 4.34 3.41 1njiY1 ALA 26 HB3 -1.84 0.02 0.02 -0.04 1.41 -0.44 1njiY1 ASP 27 H -0.28 0.15 -0.34 -0.55 8.40 7.38 1njiY1 ASP 27 HA 0.13 0.02 0.34 -0.75 4.63 4.37 1njiY1 ASP 27 HB2 -0.03 0.10 0.07 -0.04 2.71 2.81 1njiY1 ASP 27 HB3 0.07 -0.02 0.03 -0.04 2.70 2.75 1njiY1 LYS 28 H -0.10 0.43 -0.05 -0.55 8.42 8.15 1njiY1 LYS 28 HA -0.02 -0.01 0.39 -0.75 4.32 3.92 1njiY1 LYS 28 HB2 -0.06 0.06 0.17 -0.04 1.87 1.99 1njiY1 LYS 28 HB3 -0.07 0.10 0.18 -0.04 1.79 1.95 1njiY1 LYS 28 HG2 -0.03 0.03 0.03 -0.04 1.46 1.44 1njiY1 LYS 28 HG3 -0.03 -0.08 -0.12 -0.04 1.46 1.19 1njiY1 LYS 28 HD2 -0.01 -0.06 0.09 -0.04 1.69 1.66 1njiY1 LYS 28 HD3 -0.02 0.02 0.02 -0.04 1.68 1.66 1njiY1 LYS 28 HE2 -0.01 0.04 -0.03 -0.04 2.99 2.94 1njiY1 LYS 28 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.87 1njiY1 ALA 29 H -0.10 0.87 -0.08 -0.55 8.40 8.54 1njiY1 ALA 29 HA -0.04 -0.04 0.37 -0.75 4.34 3.87 1njiY1 ALA 29 HB3 -0.10 0.04 0.01 -0.04 1.41 1.32 1njiY1 MET 30 H -0.02 0.69 -0.12 -0.55 8.47 8.47 1njiY1 MET 30 HA 0.05 -0.05 0.27 -0.75 4.52 4.04 1njiY1 MET 30 HB2 0.16 0.17 0.13 -0.04 2.15 2.57 1njiY1 MET 30 HB3 0.11 0.09 0.02 -0.04 2.03 2.20 1njiY1 MET 30 HG2 0.19 -0.03 -0.02 -0.04 2.63 2.73 1njiY1 MET 30 HG3 0.09 -0.03 0.00 -0.04 2.56 2.58 1njiY1 MET 30 HE3 0.39 0.03 0.02 -0.04 2.10 2.50 1njiY1 ILE 31 H 0.02 0.40 -0.55 -0.55 8.25 7.57 1njiY1 ILE 31 HA 0.03 0.05 0.57 -0.75 4.18 4.07 1njiY1 ILE 31 HB 0.01 0.18 0.18 -0.04 1.89 2.21 1njiY1 ILE 31 HG12 0.03 -0.05 -0.01 -0.04 1.49 1.42 1njiY1 ILE 31 HG13 0.03 0.26 0.03 -0.04 1.21 1.48 1njiY1 ILE 31 HG23 0.02 -0.03 -0.11 -0.04 0.93 0.77 1njiY1 ILE 31 HD13 0.01 -0.03 -0.04 -0.04 0.88 0.78 1njiY1 LEU 32 H 0.01 0.67 0.12 -0.55 8.37 8.63 1njiY1 LEU 32 HA 0.04 -0.03 0.41 -0.75 4.35 4.02 1njiY1 LEU 32 HB2 0.00 0.18 0.19 -0.04 1.64 1.97 1njiY1 LEU 32 HB3 0.02 -0.02 0.01 -0.04 1.64 1.61 1njiY1 LEU 32 HG -0.00 0.22 -0.01 -0.04 1.64 1.81 1njiY1 LEU 32 HD13 -0.01 -0.02 -0.19 -0.04 0.93 0.67 1njiY1 LEU 32 HD23 0.02 -0.02 -0.04 -0.04 0.89 0.81 1njiY1 ILE 33 H 0.02 0.61 -0.25 -0.55 8.25 8.09 1njiY1 ILE 33 HA 0.04 0.01 0.31 -0.75 4.18 3.79 1njiY1 ILE 33 HB 0.03 0.15 -0.03 -0.04 1.89 2.00 1njiY1 ILE 33 HG12 -0.02 -0.04 -0.10 -0.04 1.49 1.29 1njiY1 ILE 33 HG13 -0.00 0.14 -0.10 -0.04 1.21 1.21 1njiY1 ILE 33 HG23 0.02 -0.02 -0.22 -0.04 0.93 0.66 1njiY1 ILE 33 HD13 0.01 -0.02 -0.17 -0.04 0.88 0.66 1njiY1 ARG 34 H 0.04 0.36 -0.40 -0.55 8.46 7.91 1njiY1 ARG 34 HA 0.03 0.02 0.42 -0.75 4.34 4.05 1njiY1 ARG 34 HB2 0.02 0.02 0.10 -0.04 1.90 2.01 1njiY1 ARG 34 HB3 0.03 0.14 0.19 -0.04 1.80 2.11 1njiY1 ARG 34 HG2 0.02 -0.10 -0.17 -0.04 1.67 1.37 1njiY1 ARG 34 HG3 0.01 0.02 0.10 -0.04 1.67 1.75 1njiY1 ARG 34 HD2 0.02 -0.05 0.01 -0.04 3.22 3.15 1njiY1 ARG 34 HD3 0.01 0.09 0.03 -0.04 3.22 3.31 1njiY1 GLU 35 H 0.06 0.51 -0.14 -0.55 8.60 8.48 1njiY1 GLU 35 HA 0.03 0.04 0.53 -0.75 4.29 4.13 1njiY1 GLU 35 HB2 0.06 0.07 0.08 -0.04 2.09 2.26 1njiY1 GLU 35 HB3 0.03 -0.06 0.06 -0.04 1.99 1.98 1njiY1 GLU 35 HG2 0.02 -0.07 -0.02 -0.04 2.34 2.23 1njiY1 GLU 35 HG3 0.03 0.44 0.02 -0.04 2.34 2.79 1njiY1 HIS 36 H 0.18 0.54 -0.20 -0.55 8.41 8.38 1njiY1 HIS 36 HA 0.14 0.02 0.42 -0.75 4.63 4.45 1njiY1 HIS 36 HB2 0.08 0.13 0.10 -0.04 3.26 3.53 1njiY1 HIS 36 HB3 0.10 0.07 0.09 -0.04 3.20 3.42 1njiY1 HIS 36 HD2 0.14 -0.01 0.03 -0.04 6.97 7.09 1njiY1 HIS 36 HE1 -0.23 -0.02 -0.13 -0.04 7.75 7.33 1njiY1 LEU 37 H 0.19 0.48 -0.15 -0.55 8.37 8.35 1njiY1 LEU 37 HA 0.35 0.03 0.27 -0.75 4.35 4.24 1njiY1 LEU 37 HB2 0.02 0.08 -0.02 -0.04 1.64 1.69 1njiY1 LEU 37 HB3 -0.11 -0.02 -0.14 -0.04 1.64 1.32 1njiY1 LEU 37 HG 0.12 0.17 0.03 -0.04 1.64 1.92 1njiY1 LEU 37 HD13 -0.05 -0.02 -0.18 -0.04 0.93 0.64 1njiY1 LEU 37 HD23 0.04 -0.02 -0.15 -0.04 0.89 0.73 1njiY1 ALA 38 H 0.07 0.35 -0.48 -0.55 8.40 7.79 1njiY1 ALA 38 HA 0.04 -0.00 0.13 -0.75 4.34 3.75 1njiY1 ALA 38 HB3 0.01 0.05 0.00 -0.04 1.41 1.44 1njiY1 LYS 39 H -0.01 0.38 -0.37 -0.55 8.42 7.87 1njiY1 LYS 39 HA -0.08 0.06 0.59 -0.75 4.32 4.14 1njiY1 LYS 39 HB2 -0.13 -0.03 0.10 -0.04 1.87 1.77 1njiY1 LYS 39 HB3 -0.25 0.12 0.21 -0.04 1.79 1.82 1njiY1 LYS 39 HG2 -0.60 0.04 -0.43 -0.04 1.46 0.43 1njiY1 LYS 39 HG3 -0.22 -0.05 -0.02 -0.04 1.46 1.12 1njiY1 LYS 39 HD2 -0.43 0.01 -0.00 -0.04 1.69 1.23 1njiY1 LYS 39 HD3 -0.36 -0.03 -0.04 -0.04 1.68 1.21 1njiY1 LYS 39 HE2 -0.12 -0.02 -0.01 -0.04 2.99 2.80 1njiY1 LYS 39 HE3 -0.11 0.03 -0.00 -0.04 2.99 2.87 1njiY1 HIS 40 H -0.05 0.63 0.05 -0.55 8.41 8.50 1njiY1 HIS 40 HA -0.12 0.05 0.45 -0.75 4.63 4.25 1njiY1 HIS 40 HB2 0.00 0.07 0.03 -0.04 3.26 3.32 1njiY1 HIS 40 HB3 -0.20 -0.03 0.03 -0.04 3.20 2.96 1njiY1 HIS 40 HD2 -0.13 0.00 0.02 -0.04 6.97 6.82 1njiY1 HIS 40 HE1 -0.30 -0.04 0.01 -0.04 7.75 7.39 1njiY1 PHE 41 H 0.25 0.36 -0.56 -0.55 8.34 7.84 1njiY1 PHE 41 HA 0.02 0.17 0.78 -0.75 4.62 4.83 1njiY1 PHE 41 HB2 0.01 0.21 -0.11 -0.04 3.15 3.22 1njiY1 PHE 41 HB3 -0.00 -0.05 -0.02 -0.04 3.06 2.94 1njiY1 PHE 41 HD2 0.04 0.03 -0.15 -0.04 7.28 7.16 1njiY1 PHE 41 HE2 0.05 0.00 -0.18 -0.04 7.38 7.21 1njiY1 PHE 41 HZ 0.04 -0.02 -0.14 -0.04 7.32 7.15 1njiY1 SER 42 H 0.02 0.32 -0.45 -0.55 8.46 7.81 1njiY1 SER 42 HA -0.00 0.06 0.38 -0.75 4.49 4.17 1njiY1 SER 42 HB2 0.01 0.03 -0.19 -0.04 3.95 3.76 1njiY1 SER 42 HB3 0.00 -0.07 0.12 -0.04 3.93 3.94 1njiY1 VAL 43 H 0.03 0.81 0.14 -0.55 8.24 8.66 1njiY1 VAL 43 HA 0.01 0.11 0.66 -0.75 4.13 4.15 1njiY1 VAL 43 HB 0.02 -0.04 -0.28 -0.04 2.12 1.79 1njiY1 VAL 43 HG13 -0.03 0.03 -0.11 -0.04 0.97 0.81 1njiY1 VAL 43 HG23 0.03 0.12 -0.36 -0.04 0.95 0.70 1njiY1 ASP 44 H -0.01 0.21 0.13 -0.55 8.40 8.17 1njiY1 ASP 44 HA -0.01 0.14 0.66 -0.75 4.63 4.67 1njiY1 ASP 44 HB2 -0.01 0.11 0.19 -0.04 2.71 2.95 1njiY1 ASP 44 HB3 -0.01 -0.18 0.07 -0.04 2.70 2.53 1njiY1 GLU 45 H -0.00 0.19 0.18 -0.55 8.60 8.42 1njiY1 GLU 45 HA -0.00 0.15 0.35 -0.75 4.29 4.04 1njiY1 GLU 45 HB2 0.00 -0.01 -0.00 -0.04 2.09 2.04 1njiY1 GLU 45 HB3 0.01 0.05 0.05 -0.04 1.99 2.06 1njiY1 GLU 45 HG2 0.00 0.07 0.09 -0.04 2.34 2.47 1njiY1 GLU 45 HG3 -0.00 -0.05 0.14 -0.04 2.34 2.39 1njiY1 ASP 46 H -0.01 -0.02 -0.45 -0.55 8.40 7.38 1njiY1 ASP 46 HA -0.01 0.10 0.43 -0.75 4.63 4.41 1njiY1 ASP 46 HB2 -0.01 0.01 -0.03 -0.04 2.71 2.64 1njiY1 ASP 46 HB3 -0.01 0.03 0.02 -0.04 2.70 2.69 1njiY1 ALA 47 H -0.02 0.37 -0.25 -0.55 8.40 7.95 1njiY1 ALA 47 HA -0.04 0.10 0.59 -0.75 4.34 4.23 1njiY1 ALA 47 HB3 -0.05 -0.01 0.20 -0.04 1.41 1.51 1njiY1 VAL 48 H -0.03 0.24 -0.42 -0.55 8.24 7.49 1njiY1 VAL 48 HA -0.08 0.13 0.74 -0.75 4.13 4.16 1njiY1 VAL 48 HB -0.02 0.06 0.12 -0.04 2.12 2.24 1njiY1 VAL 48 HG13 -0.05 -0.03 -0.21 -0.04 0.97 0.64 1njiY1 VAL 48 HG23 -0.03 0.03 -0.17 -0.04 0.95 0.74 1njiY1 ARG 49 H -0.08 0.75 0.42 -0.55 8.46 9.00 1njiY1 ARG 49 HA -0.03 0.18 0.99 -0.75 4.34 4.73 1njiY1 ARG 49 HB2 -0.03 0.03 0.03 -0.04 1.90 1.89 1njiY1 ARG 49 HB3 -0.05 0.08 0.20 -0.04 1.80 1.99 1njiY1 ARG 49 HG2 -0.02 -0.12 -0.04 -0.04 1.67 1.45 1njiY1 ARG 49 HG3 -0.02 0.05 -0.59 -0.04 1.67 1.07 1njiY1 ARG 49 HD2 -0.01 0.03 -0.04 -0.04 3.22 3.16 1njiY1 ARG 49 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.14 1njiY1 LEU 50 H -0.01 0.22 0.11 -0.55 8.37 8.14 1njiY1 LEU 50 HA -0.02 0.17 0.93 -0.75 4.35 4.68 1njiY1 LEU 50 HB2 0.01 -0.02 0.07 -0.04 1.64 1.66 1njiY1 LEU 50 HB3 0.01 -0.03 -0.08 -0.04 1.64 1.50 1njiY1 LEU 50 HG -0.00 0.06 -0.17 -0.04 1.64 1.49 1njiY1 LEU 50 HD13 0.03 -0.01 -0.10 -0.04 0.93 0.80 1njiY1 LEU 50 HD23 -0.01 0.02 -0.33 -0.04 0.89 0.53 1njiY1 ASP 51 H -0.01 0.89 0.43 -0.55 8.40 9.16 1njiY1 ASP 51 HA -0.00 0.14 0.56 -0.75 4.63 4.57 1njiY1 ASP 51 HB2 0.00 0.10 0.17 -0.04 2.71 2.95 1njiY1 ASP 51 HB3 0.00 -0.07 0.40 -0.04 2.70 3.00 1njiY1 PRO 52 HA -0.01 0.06 0.38 -0.51 4.44 4.36 1njiY1 PRO 52 HB2 -0.01 0.01 0.05 -0.04 2.28 2.29 1njiY1 PRO 52 HB3 -0.03 0.05 0.11 -0.04 2.02 2.11 1njiY1 PRO 52 HG2 -0.02 0.06 0.11 -0.04 2.03 2.15 1njiY1 PRO 52 HG3 -0.02 0.09 0.15 -0.04 2.03 2.21 1njiY1 PRO 52 HD2 -0.00 0.08 0.23 -0.04 3.68 3.94 1njiY1 PRO 52 HD3 -0.01 0.25 0.31 -0.04 3.65 4.16 1njiY1 SER 53 H 0.00 0.09 -0.53 -0.55 8.46 7.48 1njiY1 SER 53 HA 0.01 0.08 0.38 -0.75 4.49 4.21 1njiY1 SER 53 HB2 0.01 0.02 0.07 -0.04 3.95 4.01 1njiY1 SER 53 HB3 0.01 0.06 0.10 -0.04 3.93 4.06 1njiY1 ILE 54 H 0.02 0.61 -0.02 -0.55 8.25 8.32 1njiY1 ILE 54 HA 0.03 0.03 0.39 -0.75 4.18 3.88 1njiY1 ILE 54 HB 0.02 0.11 -0.04 -0.04 1.89 1.95 1njiY1 ILE 54 HG12 0.01 0.04 -0.21 -0.04 1.49 1.28 1njiY1 ILE 54 HG13 0.01 -0.18 -0.01 -0.04 1.21 0.99 1njiY1 ILE 54 HG23 0.04 0.01 -0.25 -0.04 0.93 0.68 1njiY1 ILE 54 HD13 -0.00 0.01 -0.26 -0.04 0.88 0.59 1njiY1 ASN 55 H 0.04 0.18 -0.32 -0.55 8.53 7.88 1njiY1 ASN 55 HA 0.19 0.05 0.35 -0.75 4.76 4.59 1njiY1 ASN 55 HB2 0.03 0.00 0.04 -0.04 2.88 2.91 1njiY1 ASN 55 HB3 -0.01 0.10 0.17 -0.04 2.79 3.02 1njiY1 ASN 55 HD21 -0.46 -0.01 -0.08 -0.04 7.03 6.44 1njiY1 ASN 55 HD22 -0.16 -0.00 -0.04 -0.04 7.74 7.49 1njiY1 GLU 56 H 0.04 0.70 0.00 -0.55 8.60 8.80 1njiY1 GLU 56 HA 0.10 0.01 0.30 -0.75 4.29 3.94 1njiY1 GLU 56 HB2 0.03 0.06 0.12 -0.04 2.09 2.26 1njiY1 GLU 56 HB3 0.04 -0.01 0.01 -0.04 1.99 1.99 1njiY1 GLU 56 HG2 -0.02 -0.01 0.00 -0.04 2.34 2.28 1njiY1 GLU 56 HG3 -0.01 0.07 0.05 -0.04 2.34 2.41 1njiY1 ALA 57 H 0.07 0.42 -0.39 -0.55 8.40 7.96 1njiY1 ALA 57 HA 0.05 -0.01 0.44 -0.75 4.34 4.08 1njiY1 ALA 57 HB3 0.04 0.04 0.14 -0.04 1.41 1.58 1njiY1 ALA 58 H 0.12 0.49 -0.09 -0.55 8.40 8.38 1njiY1 ALA 58 HA -0.01 0.05 0.47 -0.75 4.34 4.09 1njiY1 ALA 58 HB3 0.05 0.00 0.08 -0.04 1.41 1.51 1njiY1 TRP 59 H 0.36 0.39 -0.31 -0.55 7.97 7.87 1njiY1 TRP 59 HA -0.00 0.22 0.74 -0.75 4.62 4.82 1njiY1 TRP 59 HB2 -0.00 0.06 -0.02 -0.04 3.23 3.22 1njiY1 TRP 59 HB3 -0.00 -0.10 0.04 -0.04 3.23 3.12 1njiY1 TRP 59 HD1 -0.01 0.29 -0.03 -0.04 7.22 7.43 1njiY1 TRP 59 HE1 -0.01 0.01 -0.14 -0.04 10.20 10.02 1njiY1 TRP 59 HE3 -0.00 -0.03 -0.09 -0.04 7.59 7.43 1njiY1 TRP 59 HZ2 -0.01 0.01 -0.12 -0.04 7.44 7.27 1njiY1 TRP 59 HZ3 0.00 -0.03 -0.01 -0.04 7.13 7.06 1njiY1 TRP 59 HH2 -0.01 0.01 -0.02 -0.04 7.19 7.13 1njiY1 ALA 60 H 0.12 0.35 -0.34 -0.55 8.40 7.98 1njiY1 ALA 60 HA 0.09 -0.03 0.40 -0.75 4.34 4.05 1njiY1 ALA 60 HB3 0.04 -0.00 0.15 -0.04 1.41 1.56 1njiY1 ARG 61 H 0.02 0.25 -0.24 -0.55 8.46 7.94 1njiY1 ARG 61 HA 0.03 0.17 0.94 -0.75 4.34 4.72 1njiY1 ARG 61 HB2 -0.01 0.36 0.18 -0.04 1.90 2.38 1njiY1 ARG 61 HB3 0.00 -0.10 0.24 -0.04 1.80 1.90 1njiY1 ARG 61 HG2 0.01 -0.02 -0.03 -0.04 1.67 1.59 1njiY1 ARG 61 HG3 0.01 -0.03 -0.05 -0.04 1.67 1.56 1njiY1 ARG 61 HD2 -0.01 0.07 0.01 -0.04 3.22 3.25 1njiY1 ARG 61 HD3 -0.00 -0.06 0.01 -0.04 3.22 3.13 1njiY1 GLY 62 H 0.10 0.62 -0.29 -0.55 8.43 8.32 1njiY1 GLY 62 HA2 0.13 0.03 0.35 -0.51 4.01 4.01 1njiY1 GLY 62 HA3 0.03 0.10 0.78 -0.51 4.01 4.42 1njiY1 ARG 63 H 0.04 0.15 0.16 -0.55 8.46 8.26 1njiY1 ARG 63 HA -0.64 0.10 0.44 -0.75 4.34 3.49 1njiY1 ARG 63 HB2 0.10 -0.00 0.14 -0.04 1.90 2.09 1njiY1 ARG 63 HB3 -0.02 0.06 0.08 -0.04 1.80 1.88 1njiY1 ARG 63 HG2 -0.26 -0.03 -0.03 -0.04 1.67 1.31 1njiY1 ARG 63 HG3 -0.67 -0.10 0.07 -0.04 1.67 0.93 1njiY1 ARG 63 HD2 0.23 -0.04 0.06 -0.04 3.22 3.42 1njiY1 ARG 63 HD3 0.05 0.18 0.13 -0.04 3.22 3.54 1njiY1 ALA 64 H -0.07 0.06 -0.20 -0.55 8.40 7.64 1njiY1 ALA 64 HA -0.11 0.29 1.03 -0.75 4.34 4.80 1njiY1 ALA 64 HB3 -0.01 -0.02 -0.02 -0.04 1.41 1.32 1njiY1 ASN 65 H -0.08 0.18 -0.36 -0.55 8.53 7.72 1njiY1 ASN 65 HA -0.05 0.21 0.94 -0.75 4.76 5.10 1njiY1 ASN 65 HB2 -0.03 0.16 0.17 -0.04 2.88 3.14 1njiY1 ASN 65 HB3 -0.03 -0.02 0.07 -0.04 2.79 2.77 1njiY1 ASN 65 HD21 -0.01 -0.08 -0.00 -0.04 7.03 6.90 1njiY1 ASN 65 HD22 -0.01 0.51 0.16 -0.04 7.74 8.36 1njiY1 THR 66 H -0.10 0.16 -0.16 -0.55 8.28 7.63 1njiY1 THR 66 HA -0.10 0.26 0.70 -0.75 4.39 4.49 1njiY1 THR 66 HB -0.11 -0.07 -0.03 -0.04 4.32 4.07 1njiY1 THR 66 HG23 -0.08 0.04 -0.14 -0.04 1.22 0.99 1njiY1 PRO 67 HA -0.03 0.01 0.48 -0.51 4.44 4.39 1njiY1 PRO 67 HB2 -0.02 0.02 0.11 -0.04 2.28 2.34 1njiY1 PRO 67 HB3 -0.02 0.01 0.14 -0.04 2.02 2.11 1njiY1 PRO 67 HG2 -0.03 0.03 0.03 -0.04 2.03 2.02 1njiY1 PRO 67 HG3 -0.01 0.04 0.06 -0.04 2.03 2.08 1njiY1 PRO 67 HD2 -0.06 0.08 0.26 -0.04 3.68 3.93 1njiY1 PRO 67 HD3 -0.03 0.19 0.24 -0.04 3.65 4.01 1njiY1 SER 68 H -0.02 0.10 0.16 -0.55 8.46 8.15 1njiY1 SER 68 HA -0.03 0.14 0.37 -0.75 4.49 4.22 1njiY1 SER 68 HB2 -0.02 -0.07 0.06 -0.04 3.95 3.88 1njiY1 SER 68 HB3 -0.02 0.06 0.09 -0.04 3.93 4.01 1njiY1 LYS 69 H -0.02 0.14 -0.17 -0.55 8.42 7.80 1njiY1 LYS 69 HA -0.04 0.35 0.86 -0.75 4.32 4.74 1njiY1 LYS 69 HB2 -0.02 -0.05 -0.11 -0.04 1.87 1.65 1njiY1 LYS 69 HB3 -0.03 -0.06 -0.02 -0.04 1.79 1.64 1njiY1 LYS 69 HG2 -0.03 0.05 -0.13 -0.04 1.46 1.32 1njiY1 LYS 69 HG3 -0.02 -0.10 -0.36 -0.04 1.46 0.93 1njiY1 LYS 69 HD2 -0.02 -0.02 -0.10 -0.04 1.69 1.52 1njiY1 LYS 69 HD3 -0.02 0.00 -0.12 -0.04 1.68 1.51 1njiY1 LYS 69 HE2 -0.01 0.02 -0.07 -0.04 2.99 2.88 1njiY1 LYS 69 HE3 -0.01 -0.02 -0.07 -0.04 2.99 2.84 1njiY1 ILE 70 H -0.05 0.28 0.08 -0.55 8.25 8.01 1njiY1 ILE 70 HA -0.02 0.03 0.48 -0.75 4.18 3.91 1njiY1 ILE 70 HB -0.02 0.17 -0.13 -0.04 1.89 1.87 1njiY1 ILE 70 HG12 -0.01 0.03 -0.39 -0.04 1.49 1.09 1njiY1 ILE 70 HG13 -0.00 -0.05 0.04 -0.04 1.21 1.16 1njiY1 ILE 70 HG23 -0.04 0.01 -0.10 -0.04 0.93 0.76 1njiY1 ILE 70 HD13 0.01 -0.02 -0.06 -0.04 0.88 0.77 1njiY1 ARG 71 H -0.01 0.13 0.12 -0.55 8.46 8.15 1njiY1 ARG 71 HA -0.01 0.18 0.71 -0.75 4.34 4.46 1njiY1 ARG 71 HB2 0.00 -0.05 0.15 -0.04 1.90 1.96 1njiY1 ARG 71 HB3 0.01 0.05 -0.07 -0.04 1.80 1.74 1njiY1 ARG 71 HG2 -0.00 0.03 -0.09 -0.04 1.67 1.57 1njiY1 ARG 71 HG3 -0.01 -0.07 -0.04 -0.04 1.67 1.50 1njiY1 ARG 71 HD2 -0.00 -0.02 -0.00 -0.04 3.22 3.16 1njiY1 ARG 71 HD3 0.00 0.04 -0.04 -0.04 3.22 3.19 1njiY1 VAL 72 H 0.01 0.86 0.41 -0.55 8.24 8.96 1njiY1 VAL 72 HA 0.01 0.19 0.95 -0.75 4.13 4.53 1njiY1 VAL 72 HB -0.00 0.01 -0.21 -0.04 2.12 1.88 1njiY1 VAL 72 HG13 0.03 -0.00 -0.17 -0.04 0.97 0.79 1njiY1 VAL 72 HG23 -0.00 -0.00 -0.15 -0.04 0.95 0.75 1njiY1 ARG 73 H 0.01 0.65 0.25 -0.55 8.46 8.82 1njiY1 ARG 73 HA 0.05 0.21 1.02 -0.75 4.34 4.88 1njiY1 ARG 73 HB2 0.03 -0.06 0.04 -0.04 1.90 1.87 1njiY1 ARG 73 HB3 0.02 0.03 0.20 -0.04 1.80 2.00 1njiY1 ARG 73 HG2 0.03 -0.00 -0.22 -0.04 1.67 1.43 1njiY1 ARG 73 HG3 0.05 0.06 -0.05 -0.04 1.67 1.68 1njiY1 ARG 73 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.15 1njiY1 ARG 73 HD3 0.03 -0.00 -0.07 -0.04 3.22 3.14 1njiY1 ALA 74 H 0.06 0.55 0.39 -0.55 8.40 8.86 1njiY1 ALA 74 HA -0.10 0.31 1.21 -0.75 4.34 5.01 1njiY1 ALA 74 HB3 -0.46 -0.01 -0.10 -0.04 1.41 0.80 1njiY1 ALA 75 H -0.09 0.50 0.42 -0.55 8.40 8.68 1njiY1 ALA 75 HA 0.13 0.24 1.04 -0.75 4.34 5.00 1njiY1 ALA 75 HB3 0.19 -0.01 0.07 -0.04 1.41 1.62 1njiY1 ARG 76 H 0.21 0.31 0.25 -0.55 8.46 8.68 1njiY1 ARG 76 HA -0.13 0.44 1.27 -0.75 4.34 5.16 1njiY1 ARG 76 HB2 0.27 0.01 -0.06 -0.04 1.90 2.08 1njiY1 ARG 76 HB3 0.23 0.01 0.12 -0.04 1.80 2.12 1njiY1 ARG 76 HG2 0.10 -0.09 -0.20 -0.04 1.67 1.44 1njiY1 ARG 76 HG3 0.03 -0.01 0.09 -0.04 1.67 1.73 1njiY1 ARG 76 HD2 0.21 0.19 0.00 -0.04 3.22 3.58 1njiY1 ARG 76 HD3 0.15 -0.07 -0.02 -0.04 3.22 3.24 1njiY1 PHE 77 H -0.32 0.46 0.39 -0.55 8.34 8.32 1njiY1 PHE 77 HA 0.03 0.10 0.39 -0.75 4.62 4.38 1njiY1 PHE 77 HB2 0.02 -0.26 0.27 -0.04 3.15 3.13 1njiY1 PHE 77 HB3 0.02 0.39 0.25 -0.04 3.06 3.68 1njiY1 PHE 77 HD2 0.01 0.02 -0.33 -0.04 7.28 6.94 1njiY1 PHE 77 HE2 -0.00 -0.02 -0.13 -0.04 7.38 7.18 1njiY1 PHE 77 HZ -0.01 -0.01 -0.10 -0.04 7.32 7.16 1njiY1 GLU 78 H 0.43 0.13 0.16 -0.55 8.60 8.77 1njiY1 GLU 78 HA 0.23 0.06 0.36 -0.75 4.29 4.19 1njiY1 GLU 78 HB2 0.30 0.04 -0.21 -0.04 2.09 2.18 1njiY1 GLU 78 HB3 0.02 0.04 0.19 -0.04 1.99 2.20 1njiY1 GLU 78 HG2 0.07 -0.33 0.20 -0.04 2.34 2.25 1njiY1 GLU 78 HG3 0.15 0.08 0.13 -0.04 2.34 2.65 1njiY1 GLU 79 H 0.07 0.14 0.15 -0.55 8.60 8.42 1njiY1 GLU 79 HA 0.04 0.21 0.64 -0.75 4.29 4.43 1njiY1 GLU 79 HB2 0.02 0.05 0.14 -0.04 2.09 2.26 1njiY1 GLU 79 HB3 0.03 0.01 0.10 -0.04 1.99 2.09 1njiY1 GLU 79 HG2 0.03 0.03 0.03 -0.04 2.34 2.38 1njiY1 GLU 79 HG3 0.05 -0.07 0.12 -0.04 2.34 2.39 1njiY1 GLU 80 H 0.01 -0.05 -0.12 -0.55 8.60 7.90 1njiY1 GLU 80 HA 0.00 0.20 0.87 -0.75 4.29 4.61 1njiY1 GLU 80 HB2 0.00 -0.10 -0.05 -0.04 2.09 1.90 1njiY1 GLU 80 HB3 -0.01 0.10 -0.04 -0.04 1.99 2.00 1njiY1 GLU 80 HG2 -0.01 0.03 0.16 -0.04 2.34 2.48 1njiY1 GLU 80 HG3 0.00 0.00 0.07 -0.04 2.34 2.37 1njiY1 GLY 81 H -0.01 -0.14 -0.19 -0.55 8.43 7.55 1njiY1 GLY 81 HA2 -0.03 0.11 0.41 -0.51 4.01 3.98 1njiY1 GLY 81 HA3 -0.02 0.13 0.60 -0.51 4.01 4.21 1njiY1 GLU 82 H -0.17 0.26 0.37 -0.55 8.60 8.52 1njiY1 GLU 82 HA -0.12 0.07 0.50 -0.75 4.29 3.98 1njiY1 GLU 82 HB2 -0.19 0.23 0.17 -0.04 2.09 2.26 1njiY1 GLU 82 HB3 -0.13 0.06 -0.17 -0.04 1.99 1.71 1njiY1 GLU 82 HG2 -0.34 0.05 -0.14 -0.04 2.34 1.87 1njiY1 GLU 82 HG3 -0.72 -0.04 -0.33 -0.04 2.34 1.21 1njiY1 ALA 83 H -0.17 0.49 0.18 -0.55 8.40 8.34 1njiY1 ALA 83 HA -0.28 0.55 1.16 -0.75 4.34 5.02 1njiY1 ALA 83 HB3 -0.28 -0.02 -0.11 -0.04 1.41 0.96 1njiY1 ILE 84 H -0.15 0.41 0.36 -0.55 8.25 8.32 1njiY1 ILE 84 HA -0.07 0.22 1.08 -0.75 4.18 4.65 1njiY1 ILE 84 HB 0.07 -0.04 0.15 -0.04 1.89 2.03 1njiY1 ILE 84 HG12 -0.05 0.09 -0.01 -0.04 1.49 1.48 1njiY1 ILE 84 HG13 -0.08 -0.02 -0.16 -0.04 1.21 0.91 1njiY1 ILE 84 HG23 0.02 -0.01 -0.06 -0.04 0.93 0.84 1njiY1 ILE 84 HD13 0.10 -0.01 -0.04 -0.04 0.88 0.89 1njiY1 VAL 85 H -0.05 0.61 0.41 -0.55 8.24 8.66 1njiY1 VAL 85 HA -0.05 0.40 1.28 -0.75 4.13 5.00 1njiY1 VAL 85 HB -0.05 -0.08 -0.05 -0.04 2.12 1.91 1njiY1 VAL 85 HG13 -0.05 0.01 -0.31 -0.04 0.97 0.58 1njiY1 VAL 85 HG23 -0.18 0.02 -0.37 -0.04 0.95 0.37 1njiY1 GLU 86 H -0.01 0.70 0.41 -0.55 8.60 9.16 1njiY1 GLU 86 HA 0.00 -0.02 0.83 -0.75 4.29 4.35 1njiY1 GLU 86 HB2 0.01 -0.14 0.18 -0.04 2.09 2.09 1njiY1 GLU 86 HB3 0.00 0.00 -0.07 -0.04 1.99 1.89 1njiY1 GLU 86 HG2 0.01 0.06 0.03 -0.04 2.34 2.40 1njiY1 GLU 86 HG3 0.01 0.25 -0.03 -0.04 2.34 2.52 1njiY1 ALA 87 H 0.01 -0.03 0.13 -0.55 8.40 7.96 1njiY1 ALA 87 HA 0.01 0.21 0.44 -0.75 4.34 4.24 1njiY1 ALA 87 HB3 0.01 -0.01 0.04 -0.04 1.41 1.41 1njiY1 GLU 88 H 0.01 0.15 0.09 -0.55 8.60 8.30 1njiY1 GLU 88 HA 0.01 0.23 0.59 -0.75 4.29 4.36 1njiY1 GLU 88 HB2 0.01 -0.01 -0.04 -0.04 2.09 2.01 1njiY1 GLU 88 HB3 0.01 0.02 -0.01 -0.04 1.99 1.97 1njiY1 GLU 88 HG2 0.02 0.14 -0.26 -0.04 2.34 2.20 1njiY1 GLU 88 HG3 0.01 0.12 -0.57 -0.04 2.34 1.86