============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. HIS 3 0.900 38.523 16.025 33.941 -99.200 -91.000 HIS 9 0.900 33.242 6.197 31.384 -99.200 -91.000 PHE 34 1.000 31.913 2.079 8.715 -99.200 -91.000 TRP 36 1.040 34.906 6.210 16.961 -99.200 -91.000 TRP6 36 1.020 32.631 6.140 17.601 -99.200 -91.000 TYR 37 0.840 36.109 10.759 10.299 -99.200 -91.000 PHE 38 1.000 34.279 16.454 17.325 -99.200 -91.000 PHE 51 1.000 33.891 20.715 21.874 -99.200 -91.000 TYR 57 0.840 44.307 3.300 14.745 -99.200 -91.000 PHE 58 1.000 47.640 6.107 21.141 -99.200 -91.000 HIS 72 0.900 44.003 6.676 23.151 -99.200 -91.000 PHE 73 1.000 38.220 11.546 18.503 -99.200 -91.000 HIS 74 0.900 44.758 13.504 24.910 -99.200 -91.000 HIS 83 0.900 30.979 23.955 26.381 -99.200 -91.000 TYR 89 0.840 33.709 2.935 13.659 -99.200 -91.000 TRP 93 1.040 33.889 6.321 1.291 -99.200 -91.000 TRP6 93 1.020 35.773 5.767 2.596 -99.200 -91.000 HIS 98 0.900 18.926 3.404 8.561 -99.200 -91.000 PHE 103 1.000 31.523 8.593 23.709 -99.200 -91.000 TYR 106 0.840 25.097 15.734 26.805 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nnrB1 MET 1 HA -0.10 -0.08 0.21 -0.75 4.52 3.80 2nnrB1 MET 1 HB2 -0.18 0.03 0.10 -0.04 2.15 2.06 2nnrB1 MET 1 HB3 -0.08 -0.04 0.07 -0.04 2.03 1.94 2nnrB1 MET 1 HG2 -0.04 -0.05 0.01 -0.04 2.63 2.50 2nnrB1 MET 1 HG3 -0.37 0.00 -0.26 -0.04 2.56 1.89 2nnrB1 MET 1 HE3 -0.23 0.03 -0.00 -0.04 2.10 1.86 2nnrB1 SER 2 H -0.19 0.07 0.16 -0.55 8.46 7.95 2nnrB1 SER 2 HA -0.22 0.30 0.97 -0.75 4.49 4.79 2nnrB1 SER 2 HB2 -0.10 0.04 0.17 -0.04 3.95 4.02 2nnrB1 SER 2 HB3 -0.09 -0.03 0.05 -0.04 3.93 3.82 2nnrB1 HIS 3 H 0.02 0.43 0.40 -0.55 8.41 8.72 2nnrB1 HIS 3 HA -0.06 0.17 0.94 -0.75 4.63 4.93 2nnrB1 HIS 3 HB2 -0.06 -0.07 0.00 -0.04 3.26 3.10 2nnrB1 HIS 3 HB3 -0.07 -0.00 0.02 -0.04 3.20 3.10 2nnrB1 HIS 3 HD2 -0.03 -0.00 -0.08 -0.04 6.97 6.81 2nnrB1 HIS 3 HE1 -0.01 0.00 -0.08 -0.04 7.75 7.61 2nnrB1 LYS 4 H -0.03 0.22 0.18 -0.55 8.42 8.25 2nnrB1 LYS 4 HA -0.06 0.30 1.13 -0.75 4.32 4.93 2nnrB1 LYS 4 HB2 -0.05 0.00 0.11 -0.04 1.87 1.89 2nnrB1 LYS 4 HB3 -0.06 0.00 -0.01 -0.04 1.79 1.67 2nnrB1 LYS 4 HG2 -0.06 0.06 -0.13 -0.04 1.46 1.30 2nnrB1 LYS 4 HG3 -0.06 -0.03 -0.29 -0.04 1.46 1.04 2nnrB1 LYS 4 HD2 -0.04 -0.00 -0.06 -0.04 1.69 1.54 2nnrB1 LYS 4 HD3 -0.05 -0.00 -0.06 -0.04 1.68 1.53 2nnrB1 LYS 4 HE2 -0.03 0.01 -0.07 -0.04 2.99 2.85 2nnrB1 LYS 4 HE3 -0.04 -0.00 -0.08 -0.04 2.99 2.84 2nnrB1 VAL 5 H -0.08 0.87 0.46 -0.55 8.24 8.95 2nnrB1 VAL 5 HA -0.29 0.12 0.97 -0.75 4.13 4.18 2nnrB1 VAL 5 HB -0.13 -0.01 0.11 -0.04 2.12 2.04 2nnrB1 VAL 5 HG13 -0.12 0.04 -0.32 -0.04 0.97 0.52 2nnrB1 VAL 5 HG23 0.07 0.02 -0.17 -0.04 0.95 0.83 2nnrB1 THR 6 H 0.63 0.13 0.21 -0.55 8.28 8.70 2nnrB1 THR 6 HA -0.15 0.44 0.97 -0.75 4.39 4.90 2nnrB1 THR 6 HB -0.07 -0.04 0.25 -0.04 4.32 4.43 2nnrB1 THR 6 HG23 -0.01 0.03 -0.12 -0.04 1.22 1.08 2nnrB1 LYS 7 H -0.15 0.25 0.24 -0.55 8.42 8.21 2nnrB1 LYS 7 HA -0.01 0.11 0.48 -0.75 4.32 4.15 2nnrB1 LYS 7 HB2 -0.15 0.03 0.24 -0.04 1.87 1.95 2nnrB1 LYS 7 HB3 -0.04 0.01 0.11 -0.04 1.79 1.83 2nnrB1 LYS 7 HG2 0.06 0.02 0.06 -0.04 1.46 1.57 2nnrB1 LYS 7 HG3 0.06 0.00 0.13 -0.04 1.46 1.61 2nnrB1 LYS 7 HD2 0.16 0.03 0.00 -0.04 1.69 1.85 2nnrB1 LYS 7 HD3 -0.09 -0.00 0.06 -0.04 1.68 1.60 2nnrB1 LYS 7 HE2 -0.01 -0.02 0.07 -0.04 2.99 2.99 2nnrB1 LYS 7 HE3 0.02 -0.00 0.03 -0.04 2.99 3.00 2nnrB1 ALA 8 H -0.06 0.04 -0.19 -0.55 8.40 7.64 2nnrB1 ALA 8 HA -0.07 0.10 0.40 -0.75 4.34 4.01 2nnrB1 ALA 8 HB3 -0.26 0.00 0.05 -0.04 1.41 1.17 2nnrB1 HIS 9 H 0.08 0.33 -0.47 -0.55 8.41 7.81 2nnrB1 HIS 9 HA 0.03 0.18 0.72 -0.75 4.63 4.80 2nnrB1 HIS 9 HB2 0.11 0.07 0.11 -0.04 3.26 3.52 2nnrB1 HIS 9 HB3 0.04 -0.02 0.16 -0.04 3.20 3.33 2nnrB1 HIS 9 HD2 0.01 0.04 0.00 -0.04 6.97 6.98 2nnrB1 HIS 9 HE1 -0.02 0.02 0.02 -0.04 7.75 7.74 2nnrB1 ASN 10 H 0.11 0.43 -0.27 -0.55 8.53 8.26 2nnrB1 ASN 10 HA -0.52 0.05 0.45 -0.75 4.76 3.99 2nnrB1 ASN 10 HB2 0.15 0.11 0.27 -0.04 2.88 3.36 2nnrB1 ASN 10 HB3 0.01 -0.01 0.19 -0.04 2.79 2.94 2nnrB1 ASN 10 HD21 0.02 0.01 0.04 -0.04 7.03 7.05 2nnrB1 ASN 10 HD22 0.04 -0.00 0.07 -0.04 7.74 7.80 2nnrB1 GLY 11 H -0.32 0.89 0.48 -0.55 8.43 8.93 2nnrB1 GLY 11 HA2 0.04 -0.08 0.34 -0.51 4.01 3.79 2nnrB1 GLY 11 HA3 -0.00 0.07 0.55 -0.51 4.01 4.11 2nnrB1 ALA 12 H -0.01 0.65 -0.13 -0.55 8.40 8.36 2nnrB1 ALA 12 HA 0.03 0.03 0.48 -0.75 4.34 4.13 2nnrB1 ALA 12 HB3 0.07 -0.00 0.07 -0.04 1.41 1.52 2nnrB1 THR 13 H 0.02 0.16 0.20 -0.55 8.28 8.11 2nnrB1 THR 13 HA 0.08 0.25 1.06 -0.75 4.39 5.02 2nnrB1 THR 13 HB -0.02 -0.03 0.10 -0.04 4.32 4.33 2nnrB1 THR 13 HG23 -0.01 -0.02 -0.27 -0.04 1.22 0.88 2nnrB1 LEU 14 H -0.01 0.74 0.33 -0.55 8.37 8.88 2nnrB1 LEU 14 HA -0.04 0.14 0.86 -0.75 4.35 4.55 2nnrB1 LEU 14 HB2 -0.10 0.03 0.08 -0.04 1.64 1.61 2nnrB1 LEU 14 HB3 -0.19 0.04 -0.16 -0.04 1.64 1.29 2nnrB1 LEU 14 HG -0.08 0.02 -0.06 -0.04 1.64 1.47 2nnrB1 LEU 14 HD13 -0.06 0.03 -0.27 -0.04 0.93 0.59 2nnrB1 LEU 14 HD23 -0.10 -0.01 -0.17 -0.04 0.89 0.57 2nnrB1 THR 15 H -0.04 0.18 0.15 -0.55 8.28 8.02 2nnrB1 THR 15 HA -0.04 0.23 0.87 -0.75 4.39 4.69 2nnrB1 THR 15 HB -0.01 -0.02 0.17 -0.04 4.32 4.41 2nnrB1 THR 15 HG23 -0.01 0.01 -0.10 -0.04 1.22 1.08 2nnrB1 VAL 16 H -0.05 0.71 0.30 -0.55 8.24 8.65 2nnrB1 VAL 16 HA -0.06 0.20 0.89 -0.75 4.13 4.40 2nnrB1 VAL 16 HB -0.16 0.05 -0.03 -0.04 2.12 1.95 2nnrB1 VAL 16 HG13 -0.58 0.00 -0.46 -0.04 0.97 -0.10 2nnrB1 VAL 16 HG23 -0.05 -0.02 -0.37 -0.04 0.95 0.48 2nnrB1 ALA 17 H 0.07 0.24 0.14 -0.55 8.40 8.29 2nnrB1 ALA 17 HA 0.03 -0.08 0.90 -0.75 4.34 4.43 2nnrB1 ALA 17 HB3 0.05 0.06 0.06 -0.04 1.41 1.53 2nnrB1 VAL 18 H 0.04 -0.05 0.11 -0.55 8.24 7.78 2nnrB1 VAL 18 HA 0.05 0.06 0.33 -0.75 4.13 3.83 2nnrB1 VAL 18 HB 0.04 -0.02 0.04 -0.04 2.12 2.14 2nnrB1 VAL 18 HG13 0.04 0.03 -0.31 -0.04 0.97 0.68 2nnrB1 VAL 18 HG23 0.06 -0.04 -0.29 -0.04 0.95 0.64 2nnrB1 GLY 19 H 0.04 0.73 0.28 -0.55 8.43 8.94 2nnrB1 GLY 19 HA2 0.04 0.01 0.34 -0.51 4.01 3.89 2nnrB1 GLY 19 HA3 0.03 0.09 0.66 -0.51 4.01 4.29 2nnrB1 GLU 20 H 0.06 0.41 -0.19 -0.55 8.60 8.33 2nnrB1 GLU 20 HA 0.06 0.14 0.62 -0.75 4.29 4.36 2nnrB1 GLU 20 HB2 0.12 0.00 0.16 -0.04 2.09 2.33 2nnrB1 GLU 20 HB3 0.30 0.00 0.05 -0.04 1.99 2.30 2nnrB1 GLU 20 HG2 0.07 0.25 0.10 -0.04 2.34 2.72 2nnrB1 GLU 20 HG3 0.07 -0.05 -0.12 -0.04 2.34 2.20 2nnrB1 LEU 21 H 0.05 0.21 0.25 -0.55 8.37 8.34 2nnrB1 LEU 21 HA 0.04 0.27 0.84 -0.75 4.35 4.76 2nnrB1 LEU 21 HB2 0.01 0.03 0.02 -0.04 1.64 1.66 2nnrB1 LEU 21 HB3 -0.03 -0.04 0.15 -0.04 1.64 1.68 2nnrB1 LEU 21 HG -0.06 0.01 -0.16 -0.04 1.64 1.39 2nnrB1 LEU 21 HD13 -0.06 -0.01 -0.08 -0.04 0.93 0.75 2nnrB1 LEU 21 HD23 -0.40 -0.03 -0.41 -0.04 0.89 0.01 2nnrB1 VAL 22 H 0.03 0.73 0.37 -0.55 8.24 8.82 2nnrB1 VAL 22 HA 0.09 0.10 0.98 -0.75 4.13 4.55 2nnrB1 VAL 22 HB -0.02 -0.02 0.14 -0.04 2.12 2.19 2nnrB1 VAL 22 HG13 -0.03 -0.02 -0.27 -0.04 0.97 0.61 2nnrB1 VAL 22 HG23 -0.11 0.01 -0.18 -0.04 0.95 0.63 2nnrB1 GLU 23 H -0.04 0.90 0.40 -0.55 8.60 9.31 2nnrB1 GLU 23 HA 0.05 0.28 1.12 -0.75 4.29 4.98 2nnrB1 GLU 23 HB2 -0.21 -0.03 0.06 -0.04 2.09 1.87 2nnrB1 GLU 23 HB3 -0.07 -0.01 0.25 -0.04 1.99 2.12 2nnrB1 GLU 23 HG2 -0.06 -0.05 -0.31 -0.04 2.34 1.88 2nnrB1 GLU 23 HG3 0.24 0.04 -0.07 -0.04 2.34 2.51 2nnrB1 ILE 24 H 0.12 0.79 0.38 -0.55 8.25 9.00 2nnrB1 ILE 24 HA -0.09 0.22 0.97 -0.75 4.18 4.53 2nnrB1 ILE 24 HB 0.05 -0.06 0.12 -0.04 1.89 1.96 2nnrB1 ILE 24 HG12 0.02 0.00 -0.18 -0.04 1.49 1.28 2nnrB1 ILE 24 HG13 0.02 -0.00 -0.31 -0.04 1.21 0.88 2nnrB1 ILE 24 HG23 -0.44 -0.01 -0.34 -0.04 0.93 0.09 2nnrB1 ILE 24 HD13 0.00 -0.01 -0.16 -0.04 0.88 0.68 2nnrB1 GLN 25 H -0.21 0.73 0.36 -0.55 8.47 8.80 2nnrB1 GLN 25 HA -0.27 0.35 1.09 -0.75 4.36 4.77 2nnrB1 GLN 25 HB2 -0.23 -0.05 0.16 -0.04 2.15 1.99 2nnrB1 GLN 25 HB3 -0.32 -0.01 -0.02 -0.04 2.02 1.62 2nnrB1 GLN 25 HG2 -1.17 0.04 -0.13 -0.04 2.40 1.09 2nnrB1 GLN 25 HG3 -0.34 -0.01 -0.19 -0.04 2.39 1.81 2nnrB1 GLN 25 HE21 -0.12 -0.01 -0.07 -0.04 6.97 6.73 2nnrB1 GLN 25 HE22 -0.18 0.00 -0.09 -0.04 7.69 7.37 2nnrB1 LEU 26 H -0.15 0.74 0.32 -0.55 8.37 8.73 2nnrB1 LEU 26 HA -0.32 0.10 0.96 -0.75 4.35 4.34 2nnrB1 LEU 26 HB2 -0.74 -0.04 -0.02 -0.04 1.64 0.80 2nnrB1 LEU 26 HB3 -0.85 0.10 -0.04 -0.04 1.64 0.80 2nnrB1 LEU 26 HG -0.79 -0.06 -0.61 -0.04 1.64 0.13 2nnrB1 LEU 26 HD13 -1.82 -0.00 -0.21 -0.04 0.93 -1.15 2nnrB1 LEU 26 HD23 -1.29 0.01 -0.12 -0.04 0.89 -0.54 2nnrB1 PRO 27 HA 0.09 0.25 0.63 -0.51 4.44 4.91 2nnrB1 PRO 27 HB2 0.03 -0.00 -0.04 -0.04 2.28 2.23 2nnrB1 PRO 27 HB3 0.03 0.06 0.09 -0.04 2.02 2.17 2nnrB1 PRO 27 HG2 -0.00 0.03 0.09 -0.04 2.03 2.11 2nnrB1 PRO 27 HG3 -0.02 0.04 0.09 -0.04 2.03 2.10 2nnrB1 PRO 27 HD2 -0.04 0.10 0.22 -0.04 3.68 3.92 2nnrB1 PRO 27 HD3 -0.12 0.08 0.26 -0.04 3.65 3.82 2nnrB1 SER 28 H 0.22 0.62 0.16 -0.55 8.46 8.91 2nnrB1 SER 28 HA 0.29 0.09 0.65 -0.75 4.49 4.76 2nnrB1 SER 28 HB2 0.57 0.09 -0.44 -0.04 3.95 4.13 2nnrB1 SER 28 HB3 0.47 -0.06 -0.18 -0.04 3.93 4.12 2nnrB1 ASN 29 H 0.36 0.26 -0.02 -0.55 8.53 8.58 2nnrB1 ASN 29 HA 0.17 0.17 1.01 -0.75 4.76 5.35 2nnrB1 ASN 29 HB2 0.13 0.00 -0.06 -0.04 2.88 2.91 2nnrB1 ASN 29 HB3 0.15 0.01 0.15 -0.04 2.79 3.06 2nnrB1 ASN 29 HD21 0.07 0.52 -0.09 -0.04 7.03 7.49 2nnrB1 ASN 29 HD22 0.07 -0.04 -0.02 -0.04 7.74 7.71 2nnrB1 PRO 30 HA -0.03 0.25 0.40 -0.51 4.44 4.55 2nnrB1 PRO 30 HB2 -0.12 0.05 -0.04 -0.04 2.28 2.13 2nnrB1 PRO 30 HB3 -0.29 0.05 0.05 -0.04 2.02 1.79 2nnrB1 PRO 30 HG2 -0.11 0.04 0.01 -0.04 2.03 1.94 2nnrB1 PRO 30 HG3 -0.84 0.06 -0.00 -0.04 2.03 1.20 2nnrB1 PRO 30 HD2 0.08 0.12 0.24 -0.04 3.68 4.08 2nnrB1 PRO 30 HD3 -0.31 0.14 -0.09 -0.04 3.65 3.35 2nnrB1 THR 31 H 0.05 0.10 -0.43 -0.55 8.28 7.45 2nnrB1 THR 31 HA 0.04 0.12 0.44 -0.75 4.39 4.25 2nnrB1 THR 31 HB 0.05 0.00 0.10 -0.04 4.32 4.43 2nnrB1 THR 31 HG23 0.04 -0.02 0.00 -0.04 1.22 1.20 2nnrB1 THR 32 H 0.10 0.41 -0.34 -0.55 8.28 7.91 2nnrB1 THR 32 HA 0.14 0.16 0.69 -0.75 4.39 4.61 2nnrB1 THR 32 HB 0.32 -0.01 0.11 -0.04 4.32 4.70 2nnrB1 THR 32 HG23 0.09 -0.01 0.02 -0.04 1.22 1.28 2nnrB1 GLY 33 H 0.10 0.41 -0.38 -0.55 8.43 8.02 2nnrB1 GLY 33 HA2 0.17 0.06 0.32 -0.51 4.01 4.05 2nnrB1 GLY 33 HA3 0.22 0.08 0.57 -0.51 4.01 4.36 2nnrB1 PHE 34 H 0.15 0.02 -0.56 -0.55 8.34 7.40 2nnrB1 PHE 34 HA -0.47 0.16 0.21 -0.75 4.62 3.77 2nnrB1 PHE 34 HB2 -0.67 -0.06 -0.09 -0.04 3.15 2.30 2nnrB1 PHE 34 HB3 -1.88 -0.01 -0.24 -0.04 3.06 0.90 2nnrB1 PHE 34 HD2 -0.42 0.04 -0.34 -0.04 7.28 6.51 2nnrB1 PHE 34 HE2 -0.15 0.05 0.00 -0.04 7.38 7.24 2nnrB1 PHE 34 HZ -0.12 0.00 -0.02 -0.04 7.32 7.14 2nnrB1 ALA 35 H -0.22 0.68 0.26 -0.55 8.40 8.57 2nnrB1 ALA 35 HA -0.07 -0.00 0.17 -0.75 4.34 3.68 2nnrB1 ALA 35 HB3 -0.18 0.02 -0.02 -0.04 1.41 1.19 2nnrB1 TRP 36 H 0.19 0.12 0.06 -0.55 7.97 7.80 2nnrB1 TRP 36 HA 0.06 0.28 0.68 -0.75 4.62 4.89 2nnrB1 TRP 36 HB2 0.27 -0.03 0.02 -0.04 3.23 3.45 2nnrB1 TRP 36 HB3 -0.11 0.01 -0.16 -0.04 3.23 2.93 2nnrB1 TRP 36 HD1 0.20 -0.06 -0.13 -0.04 7.22 7.19 2nnrB1 TRP 36 HE1 -0.16 0.55 -0.09 -0.04 10.20 10.46 2nnrB1 TRP 36 HE3 -0.01 -0.04 -0.43 -0.04 7.59 7.07 2nnrB1 TRP 36 HZ2 -0.27 0.02 -0.08 -0.04 7.44 7.07 2nnrB1 TRP 36 HZ3 0.08 0.03 -0.46 -0.04 7.13 6.75 2nnrB1 TRP 36 HH2 -0.01 0.03 -0.31 -0.04 7.19 6.86 2nnrB1 TYR 37 H 0.22 0.51 0.37 -0.55 8.29 8.84 2nnrB1 TYR 37 HA 0.13 0.16 0.83 -0.75 4.56 4.94 2nnrB1 TYR 37 HB2 0.03 -0.04 -0.05 -0.04 3.06 2.97 2nnrB1 TYR 37 HB3 0.10 0.04 -0.05 -0.04 2.98 3.03 2nnrB1 TYR 37 HD2 0.03 -0.01 -0.37 -0.04 7.15 6.75 2nnrB1 TYR 37 HE2 -0.06 0.03 -0.07 -0.04 6.85 6.71 2nnrB1 PHE 38 H 0.30 0.51 0.27 -0.55 8.34 8.87 2nnrB1 PHE 38 HA 0.13 0.23 0.78 -0.75 4.62 5.00 2nnrB1 PHE 38 HB2 0.14 0.10 0.03 -0.04 3.15 3.38 2nnrB1 PHE 38 HB3 0.10 -0.06 0.13 -0.04 3.06 3.20 2nnrB1 PHE 38 HD2 0.16 0.01 -0.12 -0.04 7.28 7.29 2nnrB1 PHE 38 HE2 0.20 -0.00 -0.16 -0.04 7.38 7.37 2nnrB1 PHE 38 HZ 0.16 -0.04 -0.18 -0.04 7.32 7.22 2nnrB1 GLU 39 H 0.26 0.13 0.16 -0.55 8.60 8.60 2nnrB1 GLU 39 HA 0.12 0.09 0.44 -0.75 4.29 4.18 2nnrB1 GLU 39 HB2 0.11 0.00 0.13 -0.04 2.09 2.29 2nnrB1 GLU 39 HB3 0.07 0.00 0.04 -0.04 1.99 2.06 2nnrB1 GLU 39 HG2 0.09 0.00 -0.07 -0.04 2.34 2.32 2nnrB1 GLU 39 HG3 0.07 0.00 -0.00 -0.04 2.34 2.37 2nnrB1 GLY 40 H 0.04 0.14 0.16 -0.55 8.43 8.23 2nnrB1 GLY 40 HA2 0.01 0.03 0.35 -0.51 4.01 3.89 2nnrB1 GLY 40 HA3 0.03 0.15 0.72 -0.51 4.01 4.40 2nnrB1 GLY 41 H 0.06 0.32 -0.18 -0.55 8.43 8.08 2nnrB1 GLY 41 HA2 -0.18 0.02 0.20 -0.51 4.01 3.54 2nnrB1 GLY 41 HA3 -0.24 0.06 0.19 -0.51 4.01 3.51 2nnrB1 THR 42 H 0.22 0.33 -0.04 -0.55 8.28 8.24 2nnrB1 THR 42 HA 0.21 0.17 0.76 -0.75 4.39 4.77 2nnrB1 THR 42 HB 0.09 0.12 -0.18 -0.04 4.32 4.31 2nnrB1 THR 42 HG23 0.17 0.04 -0.21 -0.04 1.22 1.18 2nnrB1 LYS 43 H 0.29 0.16 0.13 -0.55 8.42 8.45 2nnrB1 LYS 43 HA 0.51 0.15 0.74 -0.75 4.32 4.97 2nnrB1 LYS 43 HB2 0.23 -0.00 -0.03 -0.04 1.87 2.02 2nnrB1 LYS 43 HB3 0.31 -0.00 0.05 -0.04 1.79 2.11 2nnrB1 LYS 43 HG2 0.30 -0.03 -0.02 -0.04 1.46 1.66 2nnrB1 LYS 43 HG3 0.14 -0.00 -0.02 -0.04 1.46 1.54 2nnrB1 LYS 43 HD2 0.12 -0.05 -0.02 -0.04 1.69 1.70 2nnrB1 LYS 43 HD3 0.18 0.15 -0.01 -0.04 1.68 1.95 2nnrB1 LYS 43 HE2 0.07 -0.00 -0.08 -0.04 2.99 2.93 2nnrB1 LYS 43 HE3 -0.01 -0.06 -0.06 -0.04 2.99 2.82 2nnrB1 GLU 44 H 0.25 -0.02 -0.19 -0.55 8.60 8.09 2nnrB1 GLU 44 HA 0.12 0.11 0.55 -0.75 4.29 4.32 2nnrB1 GLU 44 HB2 0.05 0.02 -0.03 -0.04 2.09 2.09 2nnrB1 GLU 44 HB3 -0.00 0.06 0.04 -0.04 1.99 2.04 2nnrB1 GLU 44 HG2 0.11 -0.15 0.03 -0.04 2.34 2.29 2nnrB1 GLU 44 HG3 0.05 0.04 0.02 -0.04 2.34 2.41 2nnrB1 SER 45 H -0.11 0.06 0.15 -0.55 8.46 8.01 2nnrB1 SER 45 HA -0.83 0.11 0.36 -0.75 4.49 3.38 2nnrB1 SER 45 HB2 -0.30 -0.03 0.04 -0.04 3.95 3.62 2nnrB1 SER 45 HB3 -0.31 -0.09 0.07 -0.04 3.93 3.56 2nnrB1 PRO 46 HA -0.15 0.13 0.52 -0.51 4.44 4.43 2nnrB1 PRO 46 HB2 -0.12 0.00 0.01 -0.04 2.28 2.14 2nnrB1 PRO 46 HB3 -0.05 0.03 0.13 -0.04 2.02 2.09 2nnrB1 PRO 46 HG2 0.01 0.04 0.13 -0.04 2.03 2.18 2nnrB1 PRO 46 HG3 -0.08 0.04 0.14 -0.04 2.03 2.09 2nnrB1 PRO 46 HD2 -0.63 0.06 0.20 -0.04 3.68 3.27 2nnrB1 PRO 46 HD3 -1.26 0.18 0.21 -0.04 3.65 2.74 2nnrB1 ASN 47 H -0.58 0.16 -0.26 -0.55 8.53 7.32 2nnrB1 ASN 47 HA -0.18 0.16 0.75 -0.75 4.76 4.74 2nnrB1 ASN 47 HB2 -0.14 0.09 -0.21 -0.04 2.88 2.58 2nnrB1 ASN 47 HB3 -0.26 -0.05 0.15 -0.04 2.79 2.60 2nnrB1 ASN 47 HD21 -0.03 0.02 -0.02 -0.04 7.03 6.96 2nnrB1 ASN 47 HD22 -0.03 0.04 -0.02 -0.04 7.74 7.68 2nnrB1 GLU 48 H -0.17 0.24 0.03 -0.55 8.60 8.15 2nnrB1 GLU 48 HA -0.23 0.31 0.36 -0.75 4.29 3.98 2nnrB1 GLU 48 HB2 -0.08 -0.00 0.00 -0.04 2.09 1.97 2nnrB1 GLU 48 HB3 -0.08 0.02 0.06 -0.04 1.99 1.96 2nnrB1 GLU 48 HG2 -0.13 0.01 0.03 -0.04 2.34 2.21 2nnrB1 GLU 48 HG3 -0.07 0.02 0.03 -0.04 2.34 2.28 2nnrB1 SER 49 H -0.11 0.03 -0.31 -0.55 8.46 7.52 2nnrB1 SER 49 HA -0.05 0.18 0.57 -0.75 4.49 4.43 2nnrB1 SER 49 HB2 -0.02 0.05 0.05 -0.04 3.95 3.98 2nnrB1 SER 49 HB3 -0.04 -0.01 0.03 -0.04 3.93 3.86 2nnrB1 MET 50 H -0.20 0.29 -0.28 -0.55 8.47 7.73 2nnrB1 MET 50 HA -0.12 0.14 0.80 -0.75 4.52 4.59 2nnrB1 MET 50 HB2 -0.23 0.08 0.14 -0.04 2.15 2.09 2nnrB1 MET 50 HB3 -0.30 -0.01 -0.02 -0.04 2.03 1.66 2nnrB1 MET 50 HG2 -0.04 -0.10 -0.09 -0.04 2.63 2.36 2nnrB1 MET 50 HG3 0.08 -0.00 -0.02 -0.04 2.56 2.58 2nnrB1 MET 50 HE3 0.03 0.03 -0.23 -0.04 2.10 1.89 2nnrB1 PHE 51 H -0.45 0.54 0.21 -0.55 8.34 8.08 2nnrB1 PHE 51 HA -0.10 0.12 0.59 -0.75 4.62 4.48 2nnrB1 PHE 51 HB2 -0.05 0.08 -0.09 -0.04 3.15 3.04 2nnrB1 PHE 51 HB3 -0.19 0.02 -0.09 -0.04 3.06 2.76 2nnrB1 PHE 51 HD2 -0.15 0.03 -0.34 -0.04 7.28 6.77 2nnrB1 PHE 51 HE2 -0.10 0.02 -0.10 -0.04 7.38 7.16 2nnrB1 PHE 51 HZ -0.07 0.03 0.04 -0.04 7.32 7.28 2nnrB1 THR 52 H 0.14 0.60 0.32 -0.55 8.28 8.79 2nnrB1 THR 52 HA -0.02 0.12 1.02 -0.75 4.39 4.75 2nnrB1 THR 52 HB 0.04 0.00 0.12 -0.04 4.32 4.44 2nnrB1 THR 52 HG23 -0.01 0.00 -0.06 -0.04 1.22 1.11 2nnrB1 VAL 53 H 0.10 0.19 0.24 -0.55 8.24 8.21 2nnrB1 VAL 53 HA 0.26 0.35 1.09 -0.75 4.13 5.07 2nnrB1 VAL 53 HB 0.26 -0.05 0.11 -0.04 2.12 2.41 2nnrB1 VAL 53 HG13 0.60 -0.00 -0.16 -0.04 0.97 1.36 2nnrB1 VAL 53 HG23 0.34 -0.01 -0.29 -0.04 0.95 0.94 2nnrB1 GLU 54 H 0.21 0.66 0.40 -0.55 8.60 9.32 2nnrB1 GLU 54 HA 0.09 0.15 0.74 -0.75 4.29 4.51 2nnrB1 GLU 54 HB2 0.10 -0.02 0.13 -0.04 2.09 2.26 2nnrB1 GLU 54 HB3 0.01 0.02 0.09 -0.04 1.99 2.06 2nnrB1 GLU 54 HG2 0.06 0.05 0.10 -0.04 2.34 2.51 2nnrB1 GLU 54 HG3 0.09 -0.03 -0.14 -0.04 2.34 2.23 2nnrB1 ASN 55 H -0.02 0.25 0.22 -0.55 8.53 8.43 2nnrB1 ASN 55 HA -0.22 0.31 1.01 -0.75 4.76 5.11 2nnrB1 ASN 55 HB2 -0.72 0.04 0.08 -0.04 2.88 2.23 2nnrB1 ASN 55 HB3 -0.29 0.02 -0.14 -0.04 2.79 2.34 2nnrB1 ASN 55 HD21 -0.04 -0.03 -0.11 -0.04 7.03 6.81 2nnrB1 ASN 55 HD22 -0.18 -0.01 -0.27 -0.04 7.74 7.24 2nnrB1 LYS 56 H -0.20 0.64 0.39 -0.55 8.42 8.69 2nnrB1 LYS 56 HA -0.15 0.09 0.70 -0.75 4.32 4.21 2nnrB1 LYS 56 HB2 -0.21 0.06 -0.10 -0.04 1.87 1.58 2nnrB1 LYS 56 HB3 -0.21 -0.04 -0.00 -0.04 1.79 1.49 2nnrB1 LYS 56 HG2 -1.05 0.05 -0.28 -0.04 1.46 0.14 2nnrB1 LYS 56 HG3 -0.38 -0.01 0.11 -0.04 1.46 1.14 2nnrB1 LYS 56 HD2 -0.28 -0.01 -0.00 -0.04 1.69 1.36 2nnrB1 LYS 56 HD3 -0.39 -0.04 -0.06 -0.04 1.68 1.15 2nnrB1 LYS 56 HE2 -1.37 0.00 -0.05 -0.04 2.99 1.53 2nnrB1 LYS 56 HE3 -0.48 0.03 0.02 -0.04 2.99 2.52 2nnrB1 TYR 57 H -0.06 0.17 0.19 -0.55 8.29 8.04 2nnrB1 TYR 57 HA 0.00 0.19 1.06 -0.75 4.56 5.06 2nnrB1 TYR 57 HB2 -0.03 -0.02 0.04 -0.04 3.06 3.01 2nnrB1 TYR 57 HB3 -0.08 -0.01 0.12 -0.04 2.98 2.97 2nnrB1 TYR 57 HD2 0.03 -0.01 -0.19 -0.04 7.15 6.93 2nnrB1 TYR 57 HE2 0.07 0.05 -0.11 -0.04 6.85 6.82 2nnrB1 PHE 58 H -0.38 0.73 0.34 -0.55 8.34 8.47 2nnrB1 PHE 58 HA -0.34 0.21 0.95 -0.75 4.62 4.67 2nnrB1 PHE 58 HB2 -0.26 -0.02 0.21 -0.04 3.15 3.04 2nnrB1 PHE 58 HB3 -0.23 0.06 0.03 -0.04 3.06 2.88 2nnrB1 PHE 58 HD2 -0.34 0.06 -0.06 -0.04 7.28 6.90 2nnrB1 PHE 58 HE2 -0.45 -0.01 -0.07 -0.04 7.38 6.80 2nnrB1 PHE 58 HZ -0.29 -0.01 -0.08 -0.04 7.32 6.90 2nnrB1 PRO 59 HA -0.11 0.07 0.56 -0.51 4.44 4.45 2nnrB1 PRO 59 HB2 0.06 0.12 -0.01 -0.04 2.28 2.41 2nnrB1 PRO 59 HB3 0.20 -0.01 0.07 -0.04 2.02 2.24 2nnrB1 PRO 59 HG2 -0.00 0.04 -0.00 -0.04 2.03 2.02 2nnrB1 PRO 59 HG3 0.03 0.03 0.04 -0.04 2.03 2.10 2nnrB1 PRO 59 HD2 -0.13 0.08 0.23 -0.04 3.68 3.83 2nnrB1 PRO 59 HD3 -0.14 0.17 0.08 -0.04 3.65 3.72 2nnrB1 PRO 60 HA 0.01 0.06 0.47 -0.51 4.44 4.48 2nnrB1 PRO 60 HB2 0.03 -0.20 0.03 -0.04 2.28 2.11 2nnrB1 PRO 60 HB3 0.05 0.31 0.18 -0.04 2.02 2.52 2nnrB1 PRO 60 HG2 0.06 -0.14 0.02 -0.04 2.03 1.93 2nnrB1 PRO 60 HG3 0.08 0.15 -0.18 -0.04 2.03 2.04 2nnrB1 PRO 60 HD2 0.12 0.06 0.13 -0.04 3.68 3.96 2nnrB1 PRO 60 HD3 0.14 0.14 -0.12 -0.04 3.65 3.76 2nnrB1 ASP 61 H 0.01 0.15 0.18 -0.55 8.40 8.19 2nnrB1 ASP 61 HA 0.01 0.14 0.36 -0.75 4.63 4.39 2nnrB1 ASP 61 HB2 0.00 -0.04 0.11 -0.04 2.71 2.74 2nnrB1 ASP 61 HB3 0.01 0.03 0.03 -0.04 2.70 2.72 2nnrB1 SER 62 H 0.02 0.02 -0.30 -0.55 8.46 7.66 2nnrB1 SER 62 HA 0.01 0.10 0.34 -0.75 4.49 4.19 2nnrB1 SER 62 HB2 0.02 0.04 0.06 -0.04 3.95 4.02 2nnrB1 SER 62 HB3 0.02 -0.00 0.07 -0.04 3.93 3.97 2nnrB1 LYS 63 H 0.03 0.37 -0.45 -0.55 8.42 7.81 2nnrB1 LYS 63 HA 0.04 0.07 0.19 -0.75 4.32 3.86 2nnrB1 LYS 63 HB2 0.02 0.15 -0.07 -0.04 1.87 1.92 2nnrB1 LYS 63 HB3 0.02 -0.07 0.15 -0.04 1.79 1.85 2nnrB1 LYS 63 HG2 0.02 -0.02 -0.03 -0.04 1.46 1.40 2nnrB1 LYS 63 HG3 0.02 0.18 -0.22 -0.04 1.46 1.41 2nnrB1 LYS 63 HD2 0.01 0.01 -0.05 -0.04 1.69 1.62 2nnrB1 LYS 63 HD3 0.02 -0.06 -0.01 -0.04 1.68 1.59 2nnrB1 LYS 63 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.92 2nnrB1 LYS 63 HE3 0.01 0.06 -0.01 -0.04 2.99 3.01 2nnrB1 LEU 64 H 0.03 -0.06 -0.47 -0.55 8.37 7.33 2nnrB1 LEU 64 HA 0.02 0.09 0.36 -0.75 4.35 4.06 2nnrB1 LEU 64 HB2 0.03 -0.08 0.00 -0.04 1.64 1.55 2nnrB1 LEU 64 HB3 0.03 0.08 -0.05 -0.04 1.64 1.65 2nnrB1 LEU 64 HG 0.02 0.10 -0.13 -0.04 1.64 1.59 2nnrB1 LEU 64 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.87 2nnrB1 LEU 64 HD23 0.02 0.01 -0.01 -0.04 0.89 0.86 2nnrB1 LEU 65 H 0.03 0.12 0.19 -0.55 8.37 8.15 2nnrB1 LEU 65 HA 0.04 0.03 0.47 -0.75 4.35 4.14 2nnrB1 LEU 65 HB2 0.02 -0.01 0.15 -0.04 1.64 1.76 2nnrB1 LEU 65 HB3 0.03 0.01 0.04 -0.04 1.64 1.67 2nnrB1 LEU 65 HG 0.02 0.05 0.13 -0.04 1.64 1.80 2nnrB1 LEU 65 HD13 0.02 -0.00 0.04 -0.04 0.93 0.95 2nnrB1 LEU 65 HD23 0.03 0.00 0.03 -0.04 0.89 0.91 2nnrB1 GLY 66 H 0.05 0.14 0.19 -0.55 8.43 8.25 2nnrB1 GLY 66 HA2 0.05 -0.03 0.31 -0.51 4.01 3.83 2nnrB1 GLY 66 HA3 0.04 0.11 0.44 -0.51 4.01 4.09 2nnrB1 ALA 67 H 0.06 0.38 -0.26 -0.55 8.40 8.03 2nnrB1 ALA 67 HA 0.05 0.05 0.52 -0.75 4.34 4.21 2nnrB1 ALA 67 HB3 0.05 0.01 0.01 -0.04 1.41 1.44 2nnrB1 GLY 68 H 0.07 0.09 0.18 -0.55 8.43 8.21 2nnrB1 GLY 68 HA2 0.15 -0.01 0.57 -0.51 4.01 4.21 2nnrB1 GLY 68 HA3 0.11 -0.00 0.29 -0.51 4.01 3.90 2nnrB1 GLY 69 H 0.32 0.51 0.35 -0.55 8.43 9.06 2nnrB1 GLY 69 HA2 0.07 0.11 0.83 -0.51 4.01 4.51 2nnrB1 GLY 69 HA3 0.06 0.10 0.53 -0.51 4.01 4.18 2nnrB1 THR 70 H -0.14 0.59 0.32 -0.55 8.28 8.50 2nnrB1 THR 70 HA 0.16 0.17 0.99 -0.75 4.39 4.95 2nnrB1 THR 70 HB 0.04 0.00 -0.18 -0.04 4.32 4.15 2nnrB1 THR 70 HG23 0.06 -0.01 -0.04 -0.04 1.22 1.19 2nnrB1 GLU 71 H 0.23 0.64 0.29 -0.55 8.60 9.21 2nnrB1 GLU 71 HA 0.23 0.19 1.20 -0.75 4.29 5.16 2nnrB1 GLU 71 HB2 0.31 -0.00 0.09 -0.04 2.09 2.44 2nnrB1 GLU 71 HB3 -0.03 0.06 -0.08 -0.04 1.99 1.89 2nnrB1 GLU 71 HG2 0.26 0.01 -0.03 -0.04 2.34 2.54 2nnrB1 GLU 71 HG3 0.43 -0.06 -0.10 -0.04 2.34 2.57 2nnrB1 HIS 72 H 0.17 0.77 0.39 -0.55 8.41 9.19 2nnrB1 HIS 72 HA 0.03 0.34 1.09 -0.75 4.63 5.34 2nnrB1 HIS 72 HB2 0.15 -0.02 0.15 -0.04 3.26 3.50 2nnrB1 HIS 72 HB3 0.07 0.00 -0.04 -0.04 3.20 3.19 2nnrB1 HIS 72 HD2 -0.01 -0.01 -0.09 -0.04 6.97 6.82 2nnrB1 HIS 72 HE1 -0.37 -0.02 -0.11 -0.04 7.75 7.20 2nnrB1 PHE 73 H 0.26 0.72 0.34 -0.55 8.34 9.10 2nnrB1 PHE 73 HA 0.11 0.28 1.02 -0.75 4.62 5.28 2nnrB1 PHE 73 HB2 -0.01 -0.06 0.14 -0.04 3.15 3.18 2nnrB1 PHE 73 HB3 0.11 0.02 -0.04 -0.04 3.06 3.12 2nnrB1 PHE 73 HD2 0.01 0.06 -0.15 -0.04 7.28 7.16 2nnrB1 PHE 73 HE2 -0.00 -0.02 -0.12 -0.04 7.38 7.20 2nnrB1 PHE 73 HZ 0.02 0.20 -0.11 -0.04 7.32 7.38 2nnrB1 HIS 74 H 0.24 0.70 0.26 -0.55 8.41 9.07 2nnrB1 HIS 74 HA 0.11 0.28 1.04 -0.75 4.63 5.31 2nnrB1 HIS 74 HB2 0.10 -0.06 0.15 -0.04 3.26 3.41 2nnrB1 HIS 74 HB3 0.09 0.01 -0.03 -0.04 3.20 3.23 2nnrB1 HIS 74 HD2 0.11 0.08 -0.46 -0.04 6.97 6.65 2nnrB1 HIS 74 HE1 0.07 -0.00 -0.08 -0.04 7.75 7.70 2nnrB1 VAL 75 H 0.13 0.74 0.29 -0.55 8.24 8.85 2nnrB1 VAL 75 HA 0.21 0.31 1.01 -0.75 4.13 4.90 2nnrB1 VAL 75 HB 0.01 -0.03 0.12 -0.04 2.12 2.19 2nnrB1 VAL 75 HG13 -0.09 -0.01 -0.23 -0.04 0.97 0.60 2nnrB1 VAL 75 HG23 0.16 -0.01 -0.18 -0.04 0.95 0.88 2nnrB1 THR 76 H 0.15 0.64 0.30 -0.55 8.28 8.81 2nnrB1 THR 76 HA 0.06 0.40 1.02 -0.75 4.39 5.11 2nnrB1 THR 76 HB 0.08 -0.10 0.07 -0.04 4.32 4.33 2nnrB1 THR 76 HG23 0.05 0.04 -0.30 -0.04 1.22 0.98 2nnrB1 VAL 77 H 0.05 0.39 0.15 -0.55 8.24 8.27 2nnrB1 VAL 77 HA 0.07 0.11 0.74 -0.75 4.13 4.29 2nnrB1 VAL 77 HB 0.05 -0.03 0.08 -0.04 2.12 2.17 2nnrB1 VAL 77 HG13 0.08 -0.01 -0.09 -0.04 0.97 0.91 2nnrB1 VAL 77 HG23 0.01 0.01 -0.08 -0.04 0.95 0.85 2nnrB1 LYS 78 H -0.01 0.77 0.33 -0.55 8.42 8.96 2nnrB1 LYS 78 HA 0.03 0.08 0.80 -0.75 4.32 4.48 2nnrB1 LYS 78 HB2 -0.03 0.04 -0.47 -0.04 1.87 1.37 2nnrB1 LYS 78 HB3 -0.00 -0.03 -0.02 -0.04 1.79 1.70 2nnrB1 LYS 78 HG2 0.03 0.02 -0.25 -0.04 1.46 1.21 2nnrB1 LYS 78 HG3 -0.01 0.10 -0.15 -0.04 1.46 1.37 2nnrB1 LYS 78 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.60 2nnrB1 LYS 78 HD3 0.03 0.04 -0.13 -0.04 1.68 1.57 2nnrB1 LYS 78 HE2 0.04 -0.01 -0.15 -0.04 2.99 2.84 2nnrB1 LYS 78 HE3 0.02 -0.02 -0.07 -0.04 2.99 2.88 2nnrB1 ALA 79 H 0.01 0.28 0.22 -0.55 8.40 8.36 2nnrB1 ALA 79 HA 0.06 0.09 0.75 -0.75 4.34 4.50 2nnrB1 ALA 79 HB3 0.07 0.02 0.07 -0.04 1.41 1.53 2nnrB1 ALA 80 H 0.08 0.09 0.13 -0.55 8.40 8.16 2nnrB1 ALA 80 HA 0.09 0.02 0.32 -0.75 4.34 4.02 2nnrB1 ALA 80 HB3 0.04 0.01 0.11 -0.04 1.41 1.52 2nnrB1 GLY 81 H -0.02 0.54 0.36 -0.55 8.43 8.76 2nnrB1 GLY 81 HA2 -0.10 -0.02 0.37 -0.51 4.01 3.74 2nnrB1 GLY 81 HA3 -0.21 0.18 0.72 -0.51 4.01 4.20 2nnrB1 THR 82 H -0.19 0.17 0.15 -0.55 8.28 7.86 2nnrB1 THR 82 HA -0.15 0.29 1.08 -0.75 4.39 4.85 2nnrB1 THR 82 HB -0.05 -0.01 0.16 -0.04 4.32 4.38 2nnrB1 THR 82 HG23 0.04 -0.01 -0.28 -0.04 1.22 0.94 2nnrB1 HIS 83 H -0.05 0.75 0.25 -0.55 8.41 8.82 2nnrB1 HIS 83 HA 0.09 0.11 0.58 -0.75 4.63 4.66 2nnrB1 HIS 83 HB2 -0.06 -0.03 0.04 -0.04 3.26 3.17 2nnrB1 HIS 83 HB3 0.18 0.02 -0.09 -0.04 3.20 3.26 2nnrB1 HIS 83 HD2 0.03 -0.02 -0.00 -0.04 6.97 6.94 2nnrB1 HIS 83 HE1 0.07 0.03 -0.18 -0.04 7.75 7.63 2nnrB1 ALA 84 H 0.13 0.16 0.18 -0.55 8.40 8.32 2nnrB1 ALA 84 HA -0.39 0.20 0.80 -0.75 4.34 4.19 2nnrB1 ALA 84 HB3 -0.10 0.00 0.03 -0.04 1.41 1.30 2nnrB1 VAL 85 H -0.30 0.71 0.30 -0.55 8.24 8.41 2nnrB1 VAL 85 HA 0.10 0.10 0.78 -0.75 4.13 4.36 2nnrB1 VAL 85 HB -0.16 -0.04 0.17 -0.04 2.12 2.05 2nnrB1 VAL 85 HG13 0.06 -0.00 -0.19 -0.04 0.97 0.80 2nnrB1 VAL 85 HG23 -0.59 0.02 -0.18 -0.04 0.95 0.17 2nnrB1 ASN 86 H 0.24 0.23 0.05 -0.55 8.53 8.50 2nnrB1 ASN 86 HA -0.05 0.26 0.95 -0.75 4.76 5.16 2nnrB1 ASN 86 HB2 0.13 -0.05 0.13 -0.04 2.88 3.05 2nnrB1 ASN 86 HB3 0.05 0.04 -0.02 -0.04 2.79 2.82 2nnrB1 ASN 86 HD21 0.01 -0.01 -0.09 -0.04 7.03 6.90 2nnrB1 ASN 86 HD22 0.08 0.00 -0.03 -0.04 7.74 7.75 2nnrB1 LEU 87 H 0.04 0.72 0.37 -0.55 8.37 8.96 2nnrB1 LEU 87 HA -0.07 0.33 0.82 -0.75 4.35 4.68 2nnrB1 LEU 87 HB2 -0.02 -0.02 -0.02 -0.04 1.64 1.54 2nnrB1 LEU 87 HB3 0.13 -0.04 -0.09 -0.04 1.64 1.59 2nnrB1 LEU 87 HG -0.44 -0.08 -0.56 -0.04 1.64 0.52 2nnrB1 LEU 87 HD13 -0.87 -0.01 -0.23 -0.04 0.93 -0.22 2nnrB1 LEU 87 HD23 -1.30 0.03 -0.36 -0.04 0.89 -0.78 2nnrB1 THR 88 H 0.23 0.54 0.33 -0.55 8.28 8.84 2nnrB1 THR 88 HA 0.24 0.25 0.96 -0.75 4.39 5.08 2nnrB1 THR 88 HB 0.10 -0.01 -0.02 -0.04 4.32 4.35 2nnrB1 THR 88 HG23 0.04 0.02 -0.19 -0.04 1.22 1.05 2nnrB1 TYR 89 H -0.18 0.71 0.21 -0.55 8.29 8.48 2nnrB1 TYR 89 HA -0.77 0.22 0.63 -0.75 4.56 3.88 2nnrB1 TYR 89 HB2 -2.14 -0.01 -0.02 -0.04 3.06 0.86 2nnrB1 TYR 89 HB3 -0.60 -0.07 0.21 -0.04 2.98 2.48 2nnrB1 TYR 89 HD2 -1.19 -0.02 -0.21 -0.04 7.15 5.70 2nnrB1 TYR 89 HE2 -0.32 -0.04 -0.11 -0.04 6.85 6.33 2nnrB1 MET 90 H -0.20 0.76 0.36 -0.55 8.47 8.84 2nnrB1 MET 90 HA -0.09 0.09 0.75 -0.75 4.52 4.52 2nnrB1 MET 90 HB2 -0.23 0.11 -0.18 -0.04 2.15 1.80 2nnrB1 MET 90 HB3 -0.07 0.00 -0.45 -0.04 2.03 1.48 2nnrB1 MET 90 HG2 0.09 0.13 -0.20 -0.04 2.63 2.61 2nnrB1 MET 90 HG3 -0.11 -0.02 -0.39 -0.04 2.56 1.99 2nnrB1 MET 90 HE3 0.03 -0.01 -0.12 -0.04 2.10 1.95 2nnrB1 ARG 91 H -0.99 0.17 0.11 -0.55 8.46 7.19 2nnrB1 ARG 91 HA -0.96 0.41 0.86 -0.75 4.34 3.90 2nnrB1 ARG 91 HB2 -1.27 -0.05 0.14 -0.04 1.90 0.68 2nnrB1 ARG 91 HB3 -2.78 -0.03 0.02 -0.04 1.80 -1.04 2nnrB1 ARG 91 HG2 -1.03 0.10 -0.33 -0.04 1.67 0.36 2nnrB1 ARG 91 HG3 -2.13 -0.11 -0.20 -0.04 1.67 -0.81 2nnrB1 ARG 91 HD2 -0.76 -0.04 -0.01 -0.04 3.22 2.37 2nnrB1 ARG 91 HD3 -0.33 -0.02 -0.01 -0.04 3.22 2.81 2nnrB1 PRO 92 HA -0.47 0.06 0.25 -0.51 4.44 3.77 2nnrB1 PRO 92 HB2 -0.21 0.06 0.01 -0.04 2.28 2.10 2nnrB1 PRO 92 HB3 -0.80 0.10 0.08 -0.04 2.02 1.36 2nnrB1 PRO 92 HG2 0.11 -0.01 0.08 -0.04 2.03 2.17 2nnrB1 PRO 92 HG3 -0.07 0.06 0.06 -0.04 2.03 2.03 2nnrB1 PRO 92 HD2 -0.81 0.15 0.26 -0.04 3.68 3.23 2nnrB1 PRO 92 HD3 -0.24 0.24 0.26 -0.04 3.65 3.87 2nnrB1 TRP 93 H -0.54 0.10 -0.23 -0.55 7.97 6.75 2nnrB1 TRP 93 HA -0.10 0.16 0.60 -0.75 4.62 4.52 2nnrB1 TRP 93 HB2 -0.08 0.02 0.10 -0.04 3.23 3.23 2nnrB1 TRP 93 HB3 -0.09 -0.01 0.06 -0.04 3.23 3.15 2nnrB1 TRP 93 HD1 -0.09 0.02 -0.21 -0.04 7.22 6.90 2nnrB1 TRP 93 HE1 -0.12 0.01 -0.05 -0.04 10.20 10.00 2nnrB1 TRP 93 HE3 -0.10 -0.01 0.02 -0.04 7.59 7.45 2nnrB1 TRP 93 HZ2 -0.14 0.03 0.00 -0.04 7.44 7.29 2nnrB1 TRP 93 HZ3 -0.08 0.02 0.07 -0.04 7.13 7.10 2nnrB1 TRP 93 HH2 -0.11 -0.01 0.08 -0.04 7.19 7.12 2nnrB1 THR 94 H -0.64 0.31 -0.33 -0.55 8.28 7.07 2nnrB1 THR 94 HA -0.08 0.16 0.84 -0.75 4.39 4.56 2nnrB1 THR 94 HB -0.48 0.00 0.12 -0.04 4.32 3.93 2nnrB1 THR 94 HG23 -0.12 0.01 -0.11 -0.04 1.22 0.96 2nnrB1 GLY 95 H -0.32 0.32 0.06 -0.55 8.43 7.94 2nnrB1 GLY 95 HA2 -0.15 -0.03 0.23 -0.51 4.01 3.56 2nnrB1 GLY 95 HA3 -0.09 0.13 0.49 -0.51 4.01 4.03 2nnrB1 PRO 96 HA -0.02 0.03 0.41 -0.51 4.44 4.34 2nnrB1 PRO 96 HB2 0.02 0.06 -0.05 -0.04 2.28 2.27 2nnrB1 PRO 96 HB3 0.02 0.01 0.02 -0.04 2.02 2.02 2nnrB1 PRO 96 HG2 0.01 0.05 0.04 -0.04 2.03 2.09 2nnrB1 PRO 96 HG3 0.02 -0.01 0.04 -0.04 2.03 2.03 2nnrB1 PRO 96 HD2 -0.03 0.16 0.21 -0.04 3.68 3.97 2nnrB1 PRO 96 HD3 -0.03 0.07 0.13 -0.04 3.65 3.77 2nnrB1 SER 97 H 0.00 0.14 0.20 -0.55 8.46 8.25 2nnrB1 SER 97 HA 0.06 0.20 0.41 -0.75 4.49 4.41 2nnrB1 SER 97 HB2 0.14 -0.06 0.20 -0.04 3.95 4.18 2nnrB1 SER 97 HB3 0.03 0.22 -0.13 -0.04 3.93 4.01 2nnrB1 HIS 98 H 0.34 0.19 0.15 -0.55 8.41 8.54 2nnrB1 HIS 98 HA 0.02 0.13 0.34 -0.75 4.63 4.36 2nnrB1 HIS 98 HB2 0.01 0.04 0.11 -0.04 3.26 3.39 2nnrB1 HIS 98 HB3 0.01 0.01 0.12 -0.04 3.20 3.30 2nnrB1 HIS 98 HD2 0.01 0.02 -0.09 -0.04 6.97 6.87 2nnrB1 HIS 98 HE1 0.01 0.03 0.01 -0.04 7.75 7.75 2nnrB1 ASP 99 H -0.41 -0.02 -0.31 -0.55 8.40 7.12 2nnrB1 ASP 99 HA -0.15 0.26 0.81 -0.75 4.63 4.80 2nnrB1 ASP 99 HB2 -0.31 0.00 0.01 -0.04 2.71 2.37 2nnrB1 ASP 99 HB3 -0.15 0.00 0.12 -0.04 2.70 2.63 2nnrB1 SER 100 H -0.04 0.33 -0.30 -0.55 8.46 7.90 2nnrB1 SER 100 HA -0.00 0.07 0.63 -0.75 4.49 4.43 2nnrB1 SER 100 HB2 0.02 0.13 0.12 -0.04 3.95 4.18 2nnrB1 SER 100 HB3 0.02 0.10 -0.02 -0.04 3.93 3.98 2nnrB1 GLU 101 H -0.02 0.14 0.24 -0.55 8.60 8.41 2nnrB1 GLU 101 HA 0.06 0.11 0.69 -0.75 4.29 4.39 2nnrB1 GLU 101 HB2 -0.03 0.03 0.14 -0.04 2.09 2.19 2nnrB1 GLU 101 HB3 -0.12 -0.08 0.14 -0.04 1.99 1.90 2nnrB1 GLU 101 HG2 0.40 0.01 -0.25 -0.04 2.34 2.46 2nnrB1 GLU 101 HG3 0.14 0.03 0.09 -0.04 2.34 2.56 2nnrB1 ARG 102 H 0.15 0.20 0.23 -0.55 8.46 8.50 2nnrB1 ARG 102 HA 0.33 0.24 1.02 -0.75 4.34 5.18 2nnrB1 ARG 102 HB2 0.10 0.00 0.05 -0.04 1.90 2.00 2nnrB1 ARG 102 HB3 0.11 0.00 0.04 -0.04 1.80 1.91 2nnrB1 ARG 102 HG2 0.10 0.00 -0.09 -0.04 1.67 1.64 2nnrB1 ARG 102 HG3 0.09 0.00 -0.57 -0.04 1.67 1.15 2nnrB1 ARG 102 HD2 0.06 0.04 -0.04 -0.04 3.22 3.24 2nnrB1 ARG 102 HD3 0.06 0.00 -0.06 -0.04 3.22 3.18 2nnrB1 PHE 103 H 0.30 0.71 0.30 -0.55 8.34 9.09 2nnrB1 PHE 103 HA -0.02 0.14 0.81 -0.75 4.62 4.80 2nnrB1 PHE 103 HB2 -0.34 0.03 -0.14 -0.04 3.15 2.65 2nnrB1 PHE 103 HB3 -0.35 -0.06 -0.01 -0.04 3.06 2.59 2nnrB1 PHE 103 HD2 -0.25 -0.00 -0.13 -0.04 7.28 6.86 2nnrB1 PHE 103 HE2 -0.15 0.01 -0.18 -0.04 7.38 7.02 2nnrB1 PHE 103 HZ -0.09 -0.00 -0.28 -0.04 7.32 6.91 2nnrB1 THR 104 H -0.68 0.19 0.20 -0.55 8.28 7.44 2nnrB1 THR 104 HA -0.40 0.48 1.03 -0.75 4.39 4.75 2nnrB1 THR 104 HB -0.25 -0.05 0.08 -0.04 4.32 4.05 2nnrB1 THR 104 HG23 -0.59 -0.01 -0.21 -0.04 1.22 0.38 2nnrB1 VAL 105 H -0.38 0.48 0.26 -0.55 8.24 8.05 2nnrB1 VAL 105 HA -0.24 0.22 0.42 -0.75 4.13 3.78 2nnrB1 VAL 105 HB -0.14 -0.00 -0.00 -0.04 2.12 1.94 2nnrB1 VAL 105 HG13 -0.03 -0.01 -0.12 -0.04 0.97 0.76 2nnrB1 VAL 105 HG23 -0.03 0.04 -0.06 -0.04 0.95 0.86 2nnrB1 TYR 106 H 0.08 0.71 0.24 -0.55 8.29 8.78 2nnrB1 TYR 106 HA -0.07 0.26 0.99 -0.75 4.56 4.99 2nnrB1 TYR 106 HB2 -0.06 -0.01 0.05 -0.04 3.06 2.99 2nnrB1 TYR 106 HB3 -0.06 -0.03 -0.17 -0.04 2.98 2.67 2nnrB1 TYR 106 HD2 -0.06 0.10 -0.28 -0.04 7.15 6.87 2nnrB1 TYR 106 HE2 -0.04 0.01 -0.10 -0.04 6.85 6.67 2nnrB1 LEU 107 H 0.01 0.74 0.23 -0.55 8.37 8.80 2nnrB1 LEU 107 HA -0.04 0.22 0.92 -0.75 4.35 4.70 2nnrB1 LEU 107 HB2 0.02 -0.03 0.15 -0.04 1.64 1.73 2nnrB1 LEU 107 HB3 -0.04 0.01 -0.05 -0.04 1.64 1.52 2nnrB1 LEU 107 HG -0.14 0.04 -0.22 -0.04 1.64 1.28 2nnrB1 LEU 107 HD13 -0.18 -0.00 -0.14 -0.04 0.93 0.57 2nnrB1 LEU 107 HD23 -0.10 0.03 -0.24 -0.04 0.89 0.53 2nnrB1 LYS 108 H -0.02 0.76 0.23 -0.55 8.42 8.84 2nnrB1 LYS 108 HA -0.05 0.03 0.72 -0.75 4.32 4.28 2nnrB1 LYS 108 HB2 -0.02 -0.03 -0.02 -0.04 1.87 1.75 2nnrB1 LYS 108 HB3 -0.03 0.04 0.15 -0.04 1.79 1.91 2nnrB1 LYS 108 HG2 -0.02 -0.01 -0.14 -0.04 1.46 1.24 2nnrB1 LYS 108 HG3 -0.04 -0.00 -0.08 -0.04 1.46 1.30 2nnrB1 LYS 108 HD2 -0.04 -0.01 -0.06 -0.04 1.69 1.55 2nnrB1 LYS 108 HD3 -0.03 0.00 -0.08 -0.04 1.68 1.53 2nnrB1 LYS 108 HE2 -0.03 0.00 -0.05 -0.04 2.99 2.88 2nnrB1 LYS 108 HE3 -0.02 -0.02 -0.05 -0.04 2.99 2.86 2nnrB1 ALA 109 H -0.04 0.81 0.37 -0.55 8.40 8.99 2nnrB1 ALA 109 HA 0.01 0.39 0.87 -0.75 4.34 4.86 2nnrB1 ALA 109 HB3 0.12 0.00 -0.10 -0.04 1.41 1.39 2nnrB1 ASN 110 H 0.02 0.33 0.24 -0.55 8.53 8.57 2nnrB1 ASN 110 HA 0.02 0.11 0.46 -0.75 4.76 4.60 2nnrB1 ASN 110 HB2 0.01 0.07 0.00 -0.04 2.88 2.92 2nnrB1 ASN 110 HB3 0.01 0.01 0.09 -0.04 2.79 2.85 2nnrB1 ASN 110 HD21 -0.00 -0.02 0.03 -0.04 7.03 7.00 2nnrB1 ASN 110 HD22 0.01 -0.03 0.09 -0.04 7.74 7.76