============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 5 1.000 13.639 -3.717 -8.448 -99.200 -91.000 PHE 31 1.000 19.596 -15.001 -3.267 -99.200 -91.000 HIS 41 0.900 6.912 -2.364 -17.635 -99.200 -91.000 TRP 51 1.040 7.667 3.810 -14.093 -99.200 -91.000 TRP6 51 1.020 8.058 5.015 -12.107 -99.200 -91.000 PHE 56 1.000 15.075 4.529 -20.711 -99.200 -91.000 TYR 61 0.840 23.768 11.174 -24.276 -99.200 -91.000 TYR 81 0.840 22.902 15.838 -25.855 -99.200 -91.000 TYR 101 0.840 4.389 -1.294 -14.065 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n02A6 GLY -1 HA2 -0.03 -0.11 0.13 -0.51 4.01 3.50 1n02A6 GLY -1 HA3 -0.02 0.01 0.15 -0.51 4.01 3.64 1n02A6 LEU 1 H -0.04 0.05 0.06 -0.55 8.37 7.88 1n02A6 LEU 1 HA -0.08 0.07 0.45 -0.75 4.35 4.04 1n02A6 LEU 1 HB2 -0.07 -0.17 0.18 -0.04 1.64 1.54 1n02A6 LEU 1 HB3 -0.13 0.19 0.06 -0.04 1.64 1.71 1n02A6 LEU 1 HG -0.06 0.01 0.05 -0.04 1.64 1.60 1n02A6 LEU 1 HD13 -0.08 -0.03 0.02 -0.04 0.93 0.80 1n02A6 LEU 1 HD23 -0.10 0.01 0.02 -0.04 0.89 0.78 1n02A6 GLY 2 H -0.05 -0.12 -0.13 -0.55 8.43 7.59 1n02A6 GLY 2 HA2 -0.04 0.09 0.44 -0.51 4.01 3.99 1n02A6 GLY 2 HA3 -0.04 0.26 0.19 -0.51 4.01 3.91 1n02A6 LYS 3 H 0.03 0.65 0.33 -0.55 8.42 8.88 1n02A6 LYS 3 HA -0.02 -0.12 0.43 -0.75 4.32 3.85 1n02A6 LYS 3 HB2 -0.01 0.30 0.28 -0.04 1.87 2.40 1n02A6 LYS 3 HB3 -0.03 -0.09 0.13 -0.04 1.79 1.76 1n02A6 LYS 3 HG2 -0.02 -0.19 -0.34 -0.04 1.46 0.87 1n02A6 LYS 3 HG3 -0.02 0.07 -0.11 -0.04 1.46 1.35 1n02A6 LYS 3 HD2 -0.03 -0.02 -0.00 -0.04 1.69 1.60 1n02A6 LYS 3 HD3 -0.02 -0.04 -0.03 -0.04 1.68 1.54 1n02A6 LYS 3 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.89 1n02A6 LYS 3 HE3 -0.02 0.04 -0.02 -0.04 2.99 2.94 1n02A6 PHE 4 H 0.18 0.23 0.15 -0.55 8.34 8.34 1n02A6 PHE 4 HA -0.02 0.18 0.56 -0.75 4.62 4.59 1n02A6 PHE 4 HB2 -0.01 0.01 -0.38 -0.04 3.15 2.73 1n02A6 PHE 4 HB3 -0.03 0.26 -0.74 -0.04 3.06 2.51 1n02A6 PHE 4 HD2 -0.01 0.16 -0.21 -0.04 7.28 7.19 1n02A6 PHE 4 HE2 0.03 -0.03 -0.36 -0.04 7.38 6.97 1n02A6 PHE 4 HZ 0.03 0.05 -0.08 -0.04 7.32 7.29 1n02A6 ILE 5 H -1.08 0.06 0.05 -0.55 8.25 6.73 1n02A6 ILE 5 HA -0.45 0.17 0.32 -0.75 4.18 3.46 1n02A6 ILE 5 HB -1.00 -0.04 0.02 -0.04 1.89 0.83 1n02A6 ILE 5 HG12 -0.18 -0.12 -0.04 -0.04 1.49 1.11 1n02A6 ILE 5 HG13 -0.17 0.15 0.09 -0.04 1.21 1.24 1n02A6 ILE 5 HG23 -0.26 -0.01 -0.08 -0.04 0.93 0.54 1n02A6 ILE 5 HD13 -0.14 0.03 -0.30 -0.04 0.88 0.43 1n02A6 GLU 6 H -0.17 0.01 -0.78 -0.55 8.60 7.10 1n02A6 GLU 6 HA -0.07 0.12 0.48 -0.75 4.29 4.06 1n02A6 GLU 6 HB2 -0.05 0.17 -0.05 -0.04 2.09 2.12 1n02A6 GLU 6 HB3 -0.04 0.04 0.03 -0.04 1.99 1.98 1n02A6 GLU 6 HG2 -0.10 -0.22 -0.09 -0.04 2.34 1.89 1n02A6 GLU 6 HG3 -0.05 0.06 -0.01 -0.04 2.34 2.30 1n02A6 THR 7 H -0.05 0.21 -0.28 -0.55 8.28 7.61 1n02A6 THR 7 HA -0.01 0.20 0.86 -0.75 4.39 4.69 1n02A6 THR 7 HB -0.06 -0.03 0.15 -0.04 4.32 4.33 1n02A6 THR 7 HG23 -0.03 -0.01 -0.10 -0.04 1.22 1.04 1n02A6 CYS 8 H -0.02 0.08 -0.13 -0.55 8.50 7.88 1n02A6 CYS 8 HA 0.09 0.18 1.10 -0.75 4.58 5.20 1n02A6 CYS 8 HB2 0.09 -0.12 -0.20 -0.04 2.97 2.70 1n02A6 CYS 8 HB3 0.16 0.04 -0.14 -0.04 2.97 2.98 1n02A6 ARG 9 H 0.14 0.71 0.31 -0.55 8.46 9.06 1n02A6 ARG 9 HA 0.05 0.17 0.85 -0.75 4.34 4.66 1n02A6 ARG 9 HB2 0.04 -0.09 0.09 -0.04 1.90 1.90 1n02A6 ARG 9 HB3 0.10 0.09 -0.11 -0.04 1.80 1.84 1n02A6 ARG 9 HG2 0.36 0.03 -0.12 -0.04 1.67 1.90 1n02A6 ARG 9 HG3 0.17 0.02 -0.03 -0.04 1.67 1.79 1n02A6 ARG 9 HD2 -0.02 -0.02 -0.09 -0.04 3.22 3.04 1n02A6 ARG 9 HD3 -0.17 0.02 -0.08 -0.04 3.22 2.95 1n02A6 ASN 10 H 0.03 0.14 0.14 -0.55 8.53 8.30 1n02A6 ASN 10 HA 0.03 0.04 0.36 -0.75 4.76 4.43 1n02A6 ASN 10 HB2 0.03 0.03 0.13 -0.04 2.88 3.03 1n02A6 ASN 10 HB3 0.02 -0.01 0.00 -0.04 2.79 2.77 1n02A6 ASN 10 HD21 0.05 0.04 0.12 -0.04 7.03 7.20 1n02A6 ASN 10 HD22 0.06 -0.09 -0.04 -0.04 7.74 7.63 1n02A6 THR 11 H 0.05 -0.01 -0.06 -0.55 8.28 7.71 1n02A6 THR 11 HA 0.10 0.21 0.63 -0.75 4.39 4.58 1n02A6 THR 11 HB 0.12 0.11 -0.07 -0.04 4.32 4.44 1n02A6 THR 11 HG23 0.15 0.01 -0.21 -0.04 1.22 1.13 1n02A6 GLN 12 H 0.07 0.50 0.34 -0.55 8.47 8.84 1n02A6 GLN 12 HA 0.04 0.14 0.61 -0.75 4.36 4.40 1n02A6 GLN 12 HB2 0.03 -0.02 0.13 -0.04 2.15 2.25 1n02A6 GLN 12 HB3 0.03 0.07 -0.22 -0.04 2.02 1.86 1n02A6 GLN 12 HG2 0.05 0.22 0.05 -0.04 2.40 2.67 1n02A6 GLN 12 HG3 0.04 -0.03 -0.22 -0.04 2.39 2.13 1n02A6 GLN 12 HE21 0.04 -0.00 -0.13 -0.04 6.97 6.84 1n02A6 GLN 12 HE22 0.03 -0.06 -0.07 -0.04 7.69 7.56 1n02A6 LEU 13 H 0.04 0.16 0.22 -0.55 8.37 8.24 1n02A6 LEU 13 HA 0.06 0.17 0.98 -0.75 4.35 4.79 1n02A6 LEU 13 HB2 0.05 -0.11 -0.13 -0.04 1.64 1.41 1n02A6 LEU 13 HB3 0.04 0.02 0.09 -0.04 1.64 1.74 1n02A6 LEU 13 HG 0.07 0.19 -0.16 -0.04 1.64 1.70 1n02A6 LEU 13 HD13 0.11 -0.02 -0.33 -0.04 0.93 0.64 1n02A6 LEU 13 HD23 0.06 0.04 -0.25 -0.04 0.89 0.70 1n02A6 ALA 14 H 0.05 1.00 0.30 -0.55 8.40 9.21 1n02A6 ALA 14 HA 0.03 0.19 0.93 -0.75 4.34 4.74 1n02A6 ALA 14 HB3 0.03 -0.03 -0.10 -0.04 1.41 1.27 1n02A6 GLY 15 H 0.02 0.15 0.13 -0.55 8.43 8.18 1n02A6 GLY 15 HA2 0.01 0.08 0.33 -0.51 4.01 3.93 1n02A6 GLY 15 HA3 0.01 -0.04 0.42 -0.51 4.01 3.89 1n02A6 SER 16 H -0.01 0.07 0.20 -0.55 8.46 8.17 1n02A6 SER 16 HA 0.02 0.18 0.67 -0.75 4.49 4.61 1n02A6 SER 16 HB2 -0.09 -0.06 0.06 -0.04 3.95 3.83 1n02A6 SER 16 HB3 -0.04 0.09 0.10 -0.04 3.93 4.04 1n02A6 SER 17 H -0.04 0.02 0.06 -0.55 8.46 7.96 1n02A6 SER 17 HA 0.27 0.29 0.68 -0.75 4.49 4.98 1n02A6 SER 17 HB2 -0.24 -0.06 0.05 -0.04 3.95 3.66 1n02A6 SER 17 HB3 -1.18 0.06 -0.11 -0.04 3.93 2.66 1n02A6 GLU 18 H 0.06 0.52 0.01 -0.55 8.60 8.66 1n02A6 GLU 18 HA 0.08 -0.07 1.17 -0.75 4.29 4.72 1n02A6 GLU 18 HB2 0.03 0.20 -0.02 -0.04 2.09 2.27 1n02A6 GLU 18 HB3 0.04 0.04 -0.09 -0.04 1.99 1.95 1n02A6 GLU 18 HG2 0.02 0.07 -0.07 -0.04 2.34 2.33 1n02A6 GLU 18 HG3 0.04 -0.12 0.02 -0.04 2.34 2.24 1n02A6 LEU 19 H 0.06 0.64 0.37 -0.55 8.37 8.90 1n02A6 LEU 19 HA 0.06 0.23 1.14 -0.75 4.35 5.03 1n02A6 LEU 19 HB2 0.07 -0.02 -0.11 -0.04 1.64 1.54 1n02A6 LEU 19 HB3 0.04 0.03 0.12 -0.04 1.64 1.78 1n02A6 LEU 19 HG 0.03 -0.05 -0.38 -0.04 1.64 1.20 1n02A6 LEU 19 HD13 0.10 0.04 -0.09 -0.04 0.93 0.94 1n02A6 LEU 19 HD23 0.03 -0.02 -0.18 -0.04 0.89 0.69 1n02A6 ALA 20 H 0.05 0.60 0.30 -0.55 8.40 8.81 1n02A6 ALA 20 HA 0.04 0.11 1.22 -0.75 4.34 4.96 1n02A6 ALA 20 HB3 0.04 -0.00 -0.00 -0.04 1.41 1.40 1n02A6 ALA 21 H 0.06 0.87 0.47 -0.55 8.40 9.25 1n02A6 ALA 21 HA 0.08 0.32 0.62 -0.75 4.34 4.60 1n02A6 ALA 21 HB3 0.14 -0.01 -0.28 -0.04 1.41 1.22 1n02A6 GLU 22 H 0.10 0.57 0.22 -0.55 8.60 8.94 1n02A6 GLU 22 HA 0.08 0.22 1.12 -0.75 4.29 4.96 1n02A6 GLU 22 HB2 0.14 -0.03 -0.01 -0.04 2.09 2.14 1n02A6 GLU 22 HB3 0.16 -0.00 -0.26 -0.04 1.99 1.85 1n02A6 GLU 22 HG2 0.08 -0.03 -0.26 -0.04 2.34 2.08 1n02A6 GLU 22 HG3 0.07 -0.04 -0.34 -0.04 2.34 1.98 1n02A6 CYS 23 H 0.06 0.67 0.24 -0.55 8.50 8.93 1n02A6 CYS 23 HA 0.03 0.22 1.06 -0.75 4.58 5.13 1n02A6 CYS 23 HB2 0.02 -0.09 -0.18 -0.04 2.97 2.68 1n02A6 CYS 23 HB3 0.01 0.08 -0.14 -0.04 2.97 2.87 1n02A6 LYS 24 H -0.31 0.44 0.19 -0.55 8.42 8.19 1n02A6 LYS 24 HA -0.54 0.17 0.45 -0.75 4.32 3.64 1n02A6 LYS 24 HB2 -0.64 -0.04 -0.13 -0.04 1.87 1.01 1n02A6 LYS 24 HB3 -1.84 -0.02 -0.03 -0.04 1.79 -0.14 1n02A6 LYS 24 HG2 -0.31 0.17 0.14 -0.04 1.46 1.42 1n02A6 LYS 24 HG3 -0.23 -0.07 0.08 -0.04 1.46 1.19 1n02A6 LYS 24 HD2 -0.13 -0.02 -0.04 -0.04 1.69 1.47 1n02A6 LYS 24 HD3 -0.22 -0.01 -0.07 -0.04 1.68 1.33 1n02A6 LYS 24 HE2 -0.10 -0.02 -0.03 -0.04 2.99 2.80 1n02A6 LYS 24 HE3 -0.07 0.03 0.03 -0.04 2.99 2.95 1n02A6 THR 25 H -0.17 0.81 0.34 -0.55 8.28 8.71 1n02A6 THR 25 HA -0.07 0.05 0.40 -0.75 4.39 4.01 1n02A6 THR 25 HB -0.03 -0.14 0.16 -0.04 4.32 4.26 1n02A6 THR 25 HG23 -0.03 0.07 -0.11 -0.04 1.22 1.11 1n02A6 ARG 26 H -0.04 0.18 0.16 -0.55 8.46 8.21 1n02A6 ARG 26 HA -0.04 0.16 0.45 -0.75 4.34 4.16 1n02A6 ARG 26 HB2 -0.02 -0.01 0.09 -0.04 1.90 1.93 1n02A6 ARG 26 HB3 -0.02 0.06 0.09 -0.04 1.80 1.90 1n02A6 ARG 26 HG2 -0.02 0.06 0.09 -0.04 1.67 1.76 1n02A6 ARG 26 HG3 -0.02 -0.10 0.17 -0.04 1.67 1.67 1n02A6 ARG 26 HD2 -0.01 0.01 0.06 -0.04 3.22 3.23 1n02A6 ARG 26 HD3 -0.01 0.03 0.04 -0.04 3.22 3.23 1n02A6 ALA 27 H -0.03 0.03 -0.23 -0.55 8.40 7.62 1n02A6 ALA 27 HA -0.01 0.18 0.51 -0.75 4.34 4.27 1n02A6 ALA 27 HB3 -0.00 0.01 0.05 -0.04 1.41 1.42 1n02A6 GLN 28 H -0.06 0.34 -0.78 -0.55 8.47 7.43 1n02A6 GLN 28 HA -0.09 0.08 0.19 -0.75 4.36 3.78 1n02A6 GLN 28 HB2 0.02 0.21 0.19 -0.04 2.15 2.53 1n02A6 GLN 28 HB3 0.03 -0.05 0.15 -0.04 2.02 2.11 1n02A6 GLN 28 HG2 -0.02 0.08 -0.21 -0.04 2.40 2.21 1n02A6 GLN 28 HG3 0.00 0.02 -0.25 -0.04 2.39 2.12 1n02A6 GLN 28 HE21 0.01 0.00 -0.03 -0.04 6.97 6.92 1n02A6 GLN 28 HE22 0.01 -0.03 -0.01 -0.04 7.69 7.63 1n02A6 GLN 29 H -0.07 -0.01 -0.17 -0.55 8.47 7.67 1n02A6 GLN 29 HA 0.13 0.23 0.87 -0.75 4.36 4.84 1n02A6 GLN 29 HB2 0.00 -0.10 -0.03 -0.04 2.15 1.98 1n02A6 GLN 29 HB3 0.05 0.07 -0.05 -0.04 2.02 2.05 1n02A6 GLN 29 HG2 0.05 0.13 -0.21 -0.04 2.40 2.32 1n02A6 GLN 29 HG3 0.01 -0.02 -0.35 -0.04 2.39 2.00 1n02A6 GLN 29 HE21 0.03 0.06 -0.05 -0.04 6.97 6.97 1n02A6 GLN 29 HE22 0.02 -0.02 -0.03 -0.04 7.69 7.62 1n02A6 PHE 30 H 0.38 0.20 0.09 -0.55 8.34 8.45 1n02A6 PHE 30 HA 0.01 0.13 0.55 -0.75 4.62 4.56 1n02A6 PHE 30 HB2 0.01 0.00 0.07 -0.04 3.15 3.19 1n02A6 PHE 30 HB3 0.01 0.01 -0.19 -0.04 3.06 2.86 1n02A6 PHE 30 HD2 0.01 -0.01 -0.14 -0.04 7.28 7.10 1n02A6 PHE 30 HE2 0.00 0.06 -0.11 -0.04 7.38 7.29 1n02A6 PHE 30 HZ 0.00 0.03 -0.07 -0.04 7.32 7.24 1n02A6 VAL 31 H 0.05 0.46 0.12 -0.55 8.24 8.32 1n02A6 VAL 31 HA 0.07 0.13 0.89 -0.75 4.13 4.48 1n02A6 VAL 31 HB 0.03 0.08 0.08 -0.04 2.12 2.27 1n02A6 VAL 31 HG13 0.03 -0.00 -0.13 -0.04 0.97 0.84 1n02A6 VAL 31 HG23 0.01 0.02 0.09 -0.04 0.95 1.03 1n02A6 SER 32 H 0.05 0.10 0.16 -0.55 8.46 8.23 1n02A6 SER 32 HA 0.06 0.05 0.60 -0.75 4.49 4.45 1n02A6 SER 32 HB2 0.04 0.03 0.03 -0.04 3.95 4.01 1n02A6 SER 32 HB3 0.04 -0.03 0.10 -0.04 3.93 4.01 1n02A6 THR 33 H 0.05 0.88 0.59 -0.55 8.28 9.25 1n02A6 THR 33 HA 0.03 0.12 0.84 -0.75 4.39 4.62 1n02A6 THR 33 HB 0.03 0.46 0.02 -0.04 4.32 4.78 1n02A6 THR 33 HG23 0.05 -0.06 -0.22 -0.04 1.22 0.95 1n02A6 LYS 34 H 0.02 0.23 0.29 -0.55 8.42 8.41 1n02A6 LYS 34 HA 0.03 0.17 1.06 -0.75 4.32 4.82 1n02A6 LYS 34 HB2 0.03 0.02 -0.17 -0.04 1.87 1.70 1n02A6 LYS 34 HB3 0.03 -0.01 -0.01 -0.04 1.79 1.75 1n02A6 LYS 34 HG2 0.03 -0.02 -0.10 -0.04 1.46 1.33 1n02A6 LYS 34 HG3 0.03 0.01 -0.16 -0.04 1.46 1.30 1n02A6 LYS 34 HD2 0.02 0.02 -0.11 -0.04 1.69 1.58 1n02A6 LYS 34 HD3 0.03 -0.09 -0.16 -0.04 1.68 1.42 1n02A6 LYS 34 HE2 0.03 -0.06 -0.17 -0.04 2.99 2.75 1n02A6 LYS 34 HE3 0.03 0.04 -0.11 -0.04 2.99 2.91 1n02A6 ILE 35 H 0.02 0.91 0.38 -0.55 8.25 9.01 1n02A6 ILE 35 HA 0.04 0.17 0.86 -0.75 4.18 4.49 1n02A6 ILE 35 HB -0.07 0.02 -0.18 -0.04 1.89 1.61 1n02A6 ILE 35 HG12 -0.08 -0.04 -0.20 -0.04 1.49 1.12 1n02A6 ILE 35 HG13 0.09 0.03 -0.22 -0.04 1.21 1.06 1n02A6 ILE 35 HG23 -0.08 0.04 -0.01 -0.04 0.93 0.84 1n02A6 ILE 35 HD13 -0.05 0.01 -0.23 -0.04 0.88 0.57 1n02A6 ASN 36 H 0.11 0.23 0.13 -0.55 8.53 8.46 1n02A6 ASN 36 HA 0.08 0.02 0.82 -0.75 4.76 4.93 1n02A6 ASN 36 HB2 0.04 0.08 0.10 -0.04 2.88 3.06 1n02A6 ASN 36 HB3 0.06 0.02 0.16 -0.04 2.79 2.99 1n02A6 ASN 36 HD21 0.00 0.08 0.00 -0.04 7.03 7.07 1n02A6 ASN 36 HD22 -0.01 0.01 -0.02 -0.04 7.74 7.69 1n02A6 LEU 37 H 0.13 0.41 0.50 -0.55 8.37 8.87 1n02A6 LEU 37 HA 0.28 0.07 0.69 -0.75 4.35 4.64 1n02A6 LEU 37 HB2 0.35 0.20 0.02 -0.04 1.64 2.17 1n02A6 LEU 37 HB3 0.31 -0.05 0.09 -0.04 1.64 1.94 1n02A6 LEU 37 HG 0.14 -0.01 -0.16 -0.04 1.64 1.57 1n02A6 LEU 37 HD13 0.12 0.13 -0.16 -0.04 0.93 0.97 1n02A6 LEU 37 HD23 0.07 0.00 -0.14 -0.04 0.89 0.78 1n02A6 ASP 38 H 0.06 0.13 0.03 -0.55 8.40 8.07 1n02A6 ASP 38 HA -0.16 0.01 0.46 -0.75 4.63 4.18 1n02A6 ASP 38 HB2 -0.14 -0.00 0.06 -0.04 2.71 2.60 1n02A6 ASP 38 HB3 -0.08 -0.05 0.10 -0.04 2.70 2.62 1n02A6 ASP 39 H -0.01 0.03 -0.28 -0.55 8.40 7.59 1n02A6 ASP 39 HA -0.05 0.16 0.53 -0.75 4.63 4.51 1n02A6 ASP 39 HB2 -0.18 0.05 0.01 -0.04 2.71 2.55 1n02A6 ASP 39 HB3 -0.09 -0.00 -0.02 -0.04 2.70 2.55 1n02A6 HIS 40 H 0.12 -0.08 -0.57 -0.55 8.41 7.33 1n02A6 HIS 40 HA 0.04 0.13 0.69 -0.75 4.63 4.74 1n02A6 HIS 40 HB2 0.16 -0.01 0.26 -0.04 3.26 3.63 1n02A6 HIS 40 HB3 0.33 -0.03 -0.01 -0.04 3.20 3.45 1n02A6 HIS 40 HD2 0.07 0.20 0.05 -0.04 6.97 7.23 1n02A6 HIS 40 HE1 -0.45 -0.02 -0.02 -0.04 7.75 7.21 1n02A6 ILE 41 H 0.32 0.07 0.27 -0.55 8.25 8.35 1n02A6 ILE 41 HA 0.02 0.02 0.67 -0.75 4.18 4.13 1n02A6 ILE 41 HB 0.26 -0.02 0.13 -0.04 1.89 2.22 1n02A6 ILE 41 HG12 -0.11 -0.03 -0.05 -0.04 1.49 1.25 1n02A6 ILE 41 HG13 -0.41 0.02 -0.09 -0.04 1.21 0.69 1n02A6 ILE 41 HG23 -0.32 -0.01 -0.07 -0.04 0.93 0.49 1n02A6 ILE 41 HD13 0.36 -0.05 -0.01 -0.04 0.88 1.14 1n02A6 ALA 42 H -0.03 0.70 0.50 -0.55 8.40 9.02 1n02A6 ALA 42 HA 0.20 0.13 0.88 -0.75 4.34 4.80 1n02A6 ALA 42 HB3 0.07 0.06 -0.06 -0.04 1.41 1.44 1n02A6 ASN 43 H 0.10 0.21 -0.03 -0.55 8.53 8.27 1n02A6 ASN 43 HA 0.03 0.24 0.83 -0.75 4.76 5.11 1n02A6 ASN 43 HB2 0.19 -0.04 0.00 -0.04 2.88 2.99 1n02A6 ASN 43 HB3 0.10 0.03 0.16 -0.04 2.79 3.03 1n02A6 ASN 43 HD21 0.04 0.01 -0.19 -0.04 7.03 6.85 1n02A6 ASN 43 HD22 0.03 0.09 -0.35 -0.04 7.74 7.47 1n02A6 ILE 44 H -0.01 0.90 0.14 -0.55 8.25 8.73 1n02A6 ILE 44 HA 0.02 0.17 0.90 -0.75 4.18 4.51 1n02A6 ILE 44 HB -0.00 0.05 0.10 -0.04 1.89 2.00 1n02A6 ILE 44 HG12 0.01 -0.06 -0.37 -0.04 1.49 1.03 1n02A6 ILE 44 HG13 0.02 0.02 -0.16 -0.04 1.21 1.05 1n02A6 ILE 44 HG23 0.02 0.00 -0.09 -0.04 0.93 0.82 1n02A6 ILE 44 HD13 0.03 0.02 -0.18 -0.04 0.88 0.71 1n02A6 ASP 45 H 0.02 0.28 0.01 -0.55 8.40 8.16 1n02A6 ASP 45 HA 0.02 -0.01 0.35 -0.75 4.63 4.23 1n02A6 ASP 45 HB2 0.01 0.00 -0.13 -0.04 2.71 2.55 1n02A6 ASP 45 HB3 0.00 0.27 0.24 -0.04 2.70 3.18 1n02A6 GLY 46 H 0.03 0.06 -0.26 -0.55 8.43 7.71 1n02A6 GLY 46 HA2 0.03 0.01 -0.05 -0.51 4.01 3.50 1n02A6 GLY 46 HA3 0.02 0.11 0.24 -0.51 4.01 3.87 1n02A6 THR 47 H -0.01 0.13 -0.83 -0.55 8.28 7.02 1n02A6 THR 47 HA -0.05 0.16 0.84 -0.75 4.39 4.58 1n02A6 THR 47 HB -0.03 0.05 -0.04 -0.04 4.32 4.27 1n02A6 THR 47 HG23 -0.05 0.02 -0.05 -0.04 1.22 1.10 1n02A6 LEU 48 H -0.13 0.14 0.05 -0.55 8.37 7.88 1n02A6 LEU 48 HA -0.19 0.23 0.66 -0.75 4.35 4.30 1n02A6 LEU 48 HB2 -0.25 -0.02 -0.02 -0.04 1.64 1.31 1n02A6 LEU 48 HB3 -0.40 -0.02 -0.09 -0.04 1.64 1.09 1n02A6 LEU 48 HG -0.24 -0.03 -0.14 -0.04 1.64 1.19 1n02A6 LEU 48 HD13 -0.28 -0.01 -0.14 -0.04 0.93 0.46 1n02A6 LEU 48 HD23 -0.70 0.03 -0.13 -0.04 0.89 0.05 1n02A6 LYS 49 H -0.17 0.64 0.37 -0.55 8.42 8.71 1n02A6 LYS 49 HA -0.32 0.13 0.77 -0.75 4.32 4.15 1n02A6 LYS 49 HB2 -0.01 -0.01 -0.13 -0.04 1.87 1.67 1n02A6 LYS 49 HB3 0.03 0.01 0.04 -0.04 1.79 1.82 1n02A6 LYS 49 HG2 -0.08 0.16 -0.45 -0.04 1.46 1.05 1n02A6 LYS 49 HG3 -0.05 0.06 -0.37 -0.04 1.46 1.06 1n02A6 LYS 49 HD2 0.02 -0.01 -0.08 -0.04 1.69 1.58 1n02A6 LYS 49 HD3 0.03 -0.01 -0.04 -0.04 1.68 1.63 1n02A6 LYS 49 HE2 -0.01 0.02 -0.11 -0.04 2.99 2.85 1n02A6 LYS 49 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.91 1n02A6 TRP 50 H 0.22 0.14 0.13 -0.55 7.97 7.90 1n02A6 TRP 50 HA 0.09 0.10 0.77 -0.75 4.62 4.84 1n02A6 TRP 50 HB2 0.09 -0.03 0.16 -0.04 3.23 3.41 1n02A6 TRP 50 HB3 0.14 0.08 -0.02 -0.04 3.23 3.39 1n02A6 TRP 50 HD1 0.21 0.06 -0.24 -0.04 7.22 7.21 1n02A6 TRP 50 HE1 0.07 -0.06 -0.08 -0.04 10.20 10.09 1n02A6 TRP 50 HE3 0.05 0.01 0.06 -0.04 7.59 7.66 1n02A6 TRP 50 HZ2 0.01 -0.10 -0.09 -0.04 7.44 7.22 1n02A6 TRP 50 HZ3 0.01 0.01 0.04 -0.04 7.13 7.15 1n02A6 TRP 50 HH2 0.01 0.15 0.07 -0.04 7.19 7.37 1n02A6 GLN 51 H 0.21 0.63 0.29 -0.55 8.47 9.05 1n02A6 GLN 51 HA 0.12 0.05 0.41 -0.75 4.36 4.18 1n02A6 GLN 51 HB2 0.10 0.15 -0.10 -0.04 2.15 2.26 1n02A6 GLN 51 HB3 0.08 -0.10 -0.29 -0.04 2.02 1.66 1n02A6 GLN 51 HG2 0.04 -0.07 -0.22 -0.04 2.40 2.11 1n02A6 GLN 51 HG3 0.04 0.10 -0.27 -0.04 2.39 2.22 1n02A6 GLN 51 HE21 0.03 -0.03 -0.08 -0.04 6.97 6.85 1n02A6 GLN 51 HE22 0.03 -0.02 -0.03 -0.04 7.69 7.63 1n02A6 PRO 52 HA -0.02 0.44 0.41 -0.51 4.44 4.76 1n02A6 PRO 52 HB2 -0.02 -0.04 0.25 -0.04 2.28 2.43 1n02A6 PRO 52 HB3 -0.04 0.04 0.17 -0.04 2.02 2.14 1n02A6 PRO 52 HG2 0.01 -0.00 0.09 -0.04 2.03 2.08 1n02A6 PRO 52 HG3 -0.01 0.01 0.10 -0.04 2.03 2.09 1n02A6 PRO 52 HD2 0.04 0.07 0.16 -0.04 3.68 3.90 1n02A6 PRO 52 HD3 0.02 0.11 0.14 -0.04 3.65 3.89 1n02A6 SER 53 H 0.04 0.94 0.32 -0.55 8.46 9.21 1n02A6 SER 53 HA -0.01 -0.02 0.56 -0.75 4.49 4.26 1n02A6 SER 53 HB2 0.02 -0.07 -0.09 -0.04 3.95 3.77 1n02A6 SER 53 HB3 0.01 0.09 -0.08 -0.04 3.93 3.92 1n02A6 ASN 54 H -0.04 0.06 0.14 -0.55 8.53 8.14 1n02A6 ASN 54 HA -0.14 0.37 0.91 -0.75 4.76 5.14 1n02A6 ASN 54 HB2 -0.16 -0.06 0.16 -0.04 2.88 2.78 1n02A6 ASN 54 HB3 -0.28 -0.12 0.13 -0.04 2.79 2.48 1n02A6 ASN 54 HD21 -0.09 -0.03 0.01 -0.04 7.03 6.87 1n02A6 ASN 54 HD22 -0.06 0.03 -0.04 -0.04 7.74 7.63 1n02A6 PHE 55 H 0.04 0.51 0.18 -0.55 8.34 8.52 1n02A6 PHE 55 HA -0.01 -0.00 0.29 -0.75 4.62 4.15 1n02A6 PHE 55 HB2 -0.03 0.00 -0.21 -0.04 3.15 2.88 1n02A6 PHE 55 HB3 -0.04 0.06 -0.53 -0.04 3.06 2.52 1n02A6 PHE 55 HD2 -0.03 0.12 -0.37 -0.04 7.28 6.97 1n02A6 PHE 55 HE2 -0.01 0.07 -0.15 -0.04 7.38 7.25 1n02A6 PHE 55 HZ -0.00 -0.05 -0.04 -0.04 7.32 7.18 1n02A6 SER 56 H -0.93 0.05 -0.56 -0.55 8.46 6.47 1n02A6 SER 56 HA -0.07 0.14 0.27 -0.75 4.49 4.08 1n02A6 SER 56 HB2 -0.14 0.05 0.02 -0.04 3.95 3.84 1n02A6 SER 56 HB3 -0.44 -0.02 -0.11 -0.04 3.93 3.32 1n02A6 GLN 57 H -0.07 0.49 -0.69 -0.55 8.47 7.65 1n02A6 GLN 57 HA -0.01 0.03 0.43 -0.75 4.36 4.06 1n02A6 GLN 57 HB2 0.01 0.01 0.07 -0.04 2.15 2.20 1n02A6 GLN 57 HB3 0.01 -0.02 0.06 -0.04 2.02 2.03 1n02A6 GLN 57 HG2 -0.05 0.04 0.10 -0.04 2.40 2.44 1n02A6 GLN 57 HG3 -0.02 -0.04 0.06 -0.04 2.39 2.35 1n02A6 GLN 57 HE21 -0.05 -0.05 0.02 -0.04 6.97 6.86 1n02A6 GLN 57 HE22 -0.03 -0.00 0.01 -0.04 7.69 7.63 1n02A6 THR 58 H 0.07 0.55 -0.02 -0.55 8.28 8.32 1n02A6 THR 58 HA 0.10 0.21 0.84 -0.75 4.39 4.78 1n02A6 THR 58 HB 0.11 -0.02 0.18 -0.04 4.32 4.54 1n02A6 THR 58 HG23 0.05 0.04 -0.24 -0.04 1.22 1.03 1n02A6 CYS 59 H 0.12 0.13 -0.03 -0.55 8.50 8.17 1n02A6 CYS 59 HA 0.16 0.28 1.20 -0.75 4.58 5.46 1n02A6 CYS 59 HB2 0.32 -0.13 -0.25 -0.04 2.97 2.86 1n02A6 CYS 59 HB3 0.11 0.13 -0.16 -0.04 2.97 3.00 1n02A6 TYR 60 H -0.18 0.62 0.30 -0.55 8.29 8.48 1n02A6 TYR 60 HA 0.01 0.11 0.75 -0.75 4.56 4.68 1n02A6 TYR 60 HB2 -0.05 -0.05 0.07 -0.04 3.06 2.99 1n02A6 TYR 60 HB3 -0.05 0.10 -0.16 -0.04 2.98 2.83 1n02A6 TYR 60 HD2 -0.09 0.01 -0.19 -0.04 7.15 6.84 1n02A6 TYR 60 HE2 -0.31 0.00 -0.11 -0.04 6.85 6.39 1n02A6 ASN 61 H 0.10 0.15 0.16 -0.55 8.53 8.40 1n02A6 ASN 61 HA 0.02 0.06 0.35 -0.75 4.76 4.44 1n02A6 ASN 61 HB2 -0.23 0.19 0.05 -0.04 2.88 2.84 1n02A6 ASN 61 HB3 -0.05 0.01 0.19 -0.04 2.79 2.91 1n02A6 ASN 61 HD21 0.01 0.01 -0.02 -0.04 7.03 6.99 1n02A6 ASN 61 HD22 0.11 0.00 -0.03 -0.04 7.74 7.78 1n02A6 SER 62 H 0.04 0.01 -0.04 -0.55 8.46 7.93 1n02A6 SER 62 HA -0.01 0.05 0.61 -0.75 4.49 4.39 1n02A6 SER 62 HB2 0.12 0.05 0.10 -0.04 3.95 4.18 1n02A6 SER 62 HB3 0.13 -0.02 -0.08 -0.04 3.93 3.92 1n02A6 ALA 63 H -0.02 0.96 0.52 -0.55 8.40 9.32 1n02A6 ALA 63 HA 0.01 0.09 0.84 -0.75 4.34 4.53 1n02A6 ALA 63 HB3 -0.01 0.01 -0.02 -0.04 1.41 1.35 1n02A6 ILE 64 H 0.02 0.19 0.21 -0.55 8.25 8.13 1n02A6 ILE 64 HA 0.01 0.15 1.06 -0.75 4.18 4.64 1n02A6 ILE 64 HB 0.04 -0.13 -0.19 -0.04 1.89 1.58 1n02A6 ILE 64 HG12 0.02 -0.01 -0.12 -0.04 1.49 1.34 1n02A6 ILE 64 HG13 0.03 -0.05 -0.54 -0.04 1.21 0.61 1n02A6 ILE 64 HG23 0.07 0.02 -0.42 -0.04 0.93 0.56 1n02A6 ILE 64 HD13 0.07 0.01 -0.26 -0.04 0.88 0.65 1n02A6 GLN 65 H 0.02 0.66 0.13 -0.55 8.47 8.73 1n02A6 GLN 65 HA 0.02 0.17 0.84 -0.75 4.36 4.64 1n02A6 GLN 65 HB2 0.00 -0.02 0.10 -0.04 2.15 2.19 1n02A6 GLN 65 HB3 0.00 -0.00 0.03 -0.04 2.02 2.01 1n02A6 GLN 65 HG2 0.00 0.01 -0.70 -0.04 2.40 1.67 1n02A6 GLN 65 HG3 -0.00 -0.01 -0.13 -0.04 2.39 2.21 1n02A6 GLN 65 HE21 0.01 0.26 0.18 -0.04 6.97 7.38 1n02A6 GLN 65 HE22 0.01 -0.03 0.06 -0.04 7.69 7.68 1n02A6 GLY 66 H 0.02 0.26 0.07 -0.55 8.43 8.24 1n02A6 GLY 66 HA2 -0.00 0.06 0.35 -0.51 4.01 3.90 1n02A6 GLY 66 HA3 -0.01 0.02 0.53 -0.51 4.01 4.04 1n02A6 SER 67 H -0.03 0.17 0.25 -0.55 8.46 8.31 1n02A6 SER 67 HA 0.16 0.22 0.73 -0.75 4.49 4.85 1n02A6 SER 67 HB2 -0.12 -0.12 0.17 -0.04 3.95 3.83 1n02A6 SER 67 HB3 -0.27 0.04 0.08 -0.04 3.93 3.74 1n02A6 VAL 68 H 0.04 0.39 0.01 -0.55 8.24 8.13 1n02A6 VAL 68 HA 0.06 0.19 1.07 -0.75 4.13 4.69 1n02A6 VAL 68 HB 0.00 0.06 0.06 -0.04 2.12 2.20 1n02A6 VAL 68 HG13 -0.01 0.00 -0.19 -0.04 0.97 0.73 1n02A6 VAL 68 HG23 0.02 -0.03 -0.06 -0.04 0.95 0.84 1n02A6 LEU 69 H -0.02 0.54 0.34 -0.55 8.37 8.68 1n02A6 LEU 69 HA -0.02 0.12 0.93 -0.75 4.35 4.63 1n02A6 LEU 69 HB2 -0.03 -0.02 -0.07 -0.04 1.64 1.48 1n02A6 LEU 69 HB3 -0.11 -0.02 0.13 -0.04 1.64 1.59 1n02A6 LEU 69 HG -0.27 -0.01 -0.35 -0.04 1.64 0.97 1n02A6 LEU 69 HD13 -0.07 0.06 -0.17 -0.04 0.93 0.71 1n02A6 LEU 69 HD23 -0.34 -0.02 -0.15 -0.04 0.89 0.35 1n02A6 THR 70 H -0.05 0.85 0.45 -0.55 8.28 8.99 1n02A6 THR 70 HA -0.09 0.27 1.10 -0.75 4.39 4.91 1n02A6 THR 70 HB -0.04 -0.01 0.05 -0.04 4.32 4.28 1n02A6 THR 70 HG23 -0.05 0.01 -0.10 -0.04 1.22 1.03 1n02A6 SER 71 H -0.12 0.49 0.29 -0.55 8.46 8.57 1n02A6 SER 71 HA -0.09 0.23 0.68 -0.75 4.49 4.55 1n02A6 SER 71 HB2 -0.07 -0.02 -0.09 -0.04 3.95 3.74 1n02A6 SER 71 HB3 -0.23 -0.02 -0.17 -0.04 3.93 3.47 1n02A6 THR 72 H -0.21 0.40 0.07 -0.55 8.28 8.00 1n02A6 THR 72 HA -0.14 0.05 0.73 -0.75 4.39 4.28 1n02A6 THR 72 HB -0.95 0.11 0.16 -0.04 4.32 3.60 1n02A6 THR 72 HG23 -0.26 -0.01 -0.18 -0.04 1.22 0.74 1n02A6 CYS 73 H -0.03 0.86 0.22 -0.55 8.50 9.01 1n02A6 CYS 73 HA 0.09 0.20 1.02 -0.75 4.58 5.14 1n02A6 CYS 73 HB2 0.01 0.33 0.03 -0.04 2.97 3.30 1n02A6 CYS 73 HB3 0.06 -0.07 -0.13 -0.04 2.97 2.79 1n02A6 GLU 74 H 0.18 0.51 0.21 -0.55 8.60 8.95 1n02A6 GLU 74 HA 0.21 0.18 0.72 -0.75 4.29 4.64 1n02A6 GLU 74 HB2 0.30 0.10 0.23 -0.04 2.09 2.67 1n02A6 GLU 74 HB3 0.12 -0.11 0.11 -0.04 1.99 2.07 1n02A6 GLU 74 HG2 -0.00 0.05 0.11 -0.04 2.34 2.46 1n02A6 GLU 74 HG3 0.04 -0.03 0.13 -0.04 2.34 2.44 1n02A6 ARG 75 H 0.02 0.30 -0.07 -0.55 8.46 8.15 1n02A6 ARG 75 HA 0.02 0.14 0.33 -0.75 4.34 4.07 1n02A6 ARG 75 HB2 -0.01 0.01 -0.17 -0.04 1.90 1.69 1n02A6 ARG 75 HB3 0.00 0.04 -0.03 -0.04 1.80 1.77 1n02A6 ARG 75 HG2 0.02 0.11 -0.15 -0.04 1.67 1.61 1n02A6 ARG 75 HG3 0.02 -0.04 -0.24 -0.04 1.67 1.37 1n02A6 ARG 75 HD2 -0.00 -0.02 -0.10 -0.04 3.22 3.05 1n02A6 ARG 75 HD3 0.01 0.01 -0.13 -0.04 3.22 3.07 1n02A6 THR 76 H 0.01 0.18 0.04 -0.55 8.28 7.97 1n02A6 THR 76 HA 0.01 0.09 0.31 -0.75 4.39 4.05 1n02A6 THR 76 HB 0.00 0.02 0.06 -0.04 4.32 4.36 1n02A6 THR 76 HG23 0.00 0.01 0.02 -0.04 1.22 1.21 1n02A6 ASN 77 H -0.01 0.02 -0.54 -0.55 8.53 7.46 1n02A6 ASN 77 HA -0.01 0.12 0.55 -0.75 4.76 4.67 1n02A6 ASN 77 HB2 -0.01 -0.03 -0.00 -0.04 2.88 2.79 1n02A6 ASN 77 HB3 -0.02 0.05 0.10 -0.04 2.79 2.88 1n02A6 ASN 77 HD21 -0.01 0.02 0.05 -0.04 7.03 7.05 1n02A6 ASN 77 HD22 -0.01 -0.02 0.00 -0.04 7.74 7.68 1n02A6 GLY 78 H -0.03 0.59 -0.51 -0.55 8.43 7.93 1n02A6 GLY 78 HA2 -0.08 -0.03 0.37 -0.51 4.01 3.77 1n02A6 GLY 78 HA3 -0.06 0.12 0.63 -0.51 4.01 4.19 1n02A6 GLY 79 H -0.24 0.13 0.18 -0.55 8.43 7.95 1n02A6 GLY 79 HA2 -0.46 0.02 0.32 -0.51 4.01 3.38 1n02A6 GLY 79 HA3 -0.17 0.25 0.90 -0.51 4.01 4.48 1n02A6 TYR 80 H -0.07 0.22 0.18 -0.55 8.29 8.07 1n02A6 TYR 80 HA 0.09 0.20 0.82 -0.75 4.56 4.91 1n02A6 TYR 80 HB2 0.13 -0.01 0.00 -0.04 3.06 3.14 1n02A6 TYR 80 HB3 0.20 0.00 -0.11 -0.04 2.98 3.04 1n02A6 TYR 80 HD2 0.17 0.04 -0.07 -0.04 7.15 7.24 1n02A6 TYR 80 HE2 0.00 0.02 -0.05 -0.04 6.85 6.78 1n02A6 ASN 81 H 0.14 0.73 0.19 -0.55 8.53 9.04 1n02A6 ASN 81 HA 0.04 0.04 0.70 -0.75 4.76 4.78 1n02A6 ASN 81 HB2 0.03 -0.01 -0.25 -0.04 2.88 2.61 1n02A6 ASN 81 HB3 0.02 0.07 0.02 -0.04 2.79 2.86 1n02A6 ASN 81 HD21 0.02 0.07 0.13 -0.04 7.03 7.21 1n02A6 ASN 81 HD22 0.00 -0.02 0.06 -0.04 7.74 7.74 1n02A6 THR 82 H -0.02 0.14 0.18 -0.55 8.28 8.04 1n02A6 THR 82 HA -0.07 0.19 1.17 -0.75 4.39 4.93 1n02A6 THR 82 HB -0.10 -0.08 -0.09 -0.04 4.32 4.01 1n02A6 THR 82 HG23 -0.04 -0.01 0.07 -0.04 1.22 1.20 1n02A6 SER 83 H -0.09 0.44 0.42 -0.55 8.46 8.68 1n02A6 SER 83 HA -0.06 0.18 1.00 -0.75 4.49 4.85 1n02A6 SER 83 HB2 -0.09 0.01 0.17 -0.04 3.95 4.00 1n02A6 SER 83 HB3 -0.06 0.15 0.04 -0.04 3.93 4.02 1n02A6 SER 84 H -0.07 0.19 0.24 -0.55 8.46 8.28 1n02A6 SER 84 HA -0.10 0.41 1.16 -0.75 4.49 5.20 1n02A6 SER 84 HB2 -0.04 -0.02 0.00 -0.04 3.95 3.85 1n02A6 SER 84 HB3 -0.05 0.00 -0.07 -0.04 3.93 3.78 1n02A6 ILE 85 H -0.10 0.42 0.30 -0.55 8.25 8.32 1n02A6 ILE 85 HA -0.08 0.16 0.83 -0.75 4.18 4.33 1n02A6 ILE 85 HB -0.30 0.13 -0.17 -0.04 1.89 1.52 1n02A6 ILE 85 HG12 -0.25 -0.02 -0.26 -0.04 1.49 0.92 1n02A6 ILE 85 HG13 -0.29 0.03 0.10 -0.04 1.21 1.01 1n02A6 ILE 85 HG23 -0.29 0.01 -0.05 -0.04 0.93 0.55 1n02A6 ILE 85 HD13 -1.64 0.00 -0.19 -0.04 0.88 -0.99 1n02A6 ASP 86 H 0.08 0.24 0.16 -0.55 8.40 8.33 1n02A6 ASP 86 HA 0.10 0.13 0.86 -0.75 4.63 4.97 1n02A6 ASP 86 HB2 0.07 0.06 0.06 -0.04 2.71 2.86 1n02A6 ASP 86 HB3 0.14 0.05 0.19 -0.04 2.70 3.04 1n02A6 LEU 87 H 0.22 0.62 0.34 -0.55 8.37 9.01 1n02A6 LEU 87 HA 0.53 0.17 0.77 -0.75 4.35 5.07 1n02A6 LEU 87 HB2 0.29 0.09 0.03 -0.04 1.64 2.01 1n02A6 LEU 87 HB3 0.24 -0.05 0.11 -0.04 1.64 1.90 1n02A6 LEU 87 HG 0.16 0.06 -0.01 -0.04 1.64 1.81 1n02A6 LEU 87 HD13 0.10 0.00 -0.11 -0.04 0.93 0.88 1n02A6 LEU 87 HD23 0.35 -0.00 -0.19 -0.04 0.89 1.01 1n02A6 ASN 88 H 0.22 0.15 -0.01 -0.55 8.53 8.34 1n02A6 ASN 88 HA 0.32 -0.05 0.40 -0.75 4.76 4.67 1n02A6 ASN 88 HB2 -0.03 0.00 0.14 -0.04 2.88 2.95 1n02A6 ASN 88 HB3 0.03 0.08 0.01 -0.04 2.79 2.87 1n02A6 ASN 88 HD21 -0.05 0.05 0.01 -0.04 7.03 6.99 1n02A6 ASN 88 HD22 -0.02 0.08 -0.07 -0.04 7.74 7.69 1n02A6 SER 89 H 0.07 0.04 -0.69 -0.55 8.46 7.32 1n02A6 SER 89 HA -0.05 -0.03 0.57 -0.75 4.49 4.22 1n02A6 SER 89 HB2 -0.21 0.10 -0.10 -0.04 3.95 3.71 1n02A6 SER 89 HB3 -0.07 -0.02 0.03 -0.04 3.93 3.82 1n02A6 VAL 90 H -0.15 0.02 -0.01 -0.55 8.24 7.55 1n02A6 VAL 90 HA -0.71 0.16 0.55 -0.75 4.13 3.37 1n02A6 VAL 90 HB -0.87 -0.00 0.03 -0.04 2.12 1.23 1n02A6 VAL 90 HG13 -1.14 -0.02 0.04 -0.04 0.97 -0.19 1n02A6 VAL 90 HG23 0.06 0.03 0.05 -0.04 0.95 1.05 1n02A6 ILE 91 H -0.15 0.22 0.04 -0.55 8.25 7.81 1n02A6 ILE 91 HA -0.24 0.37 0.62 -0.75 4.18 4.18 1n02A6 ILE 91 HB -1.22 -0.11 -0.06 -0.04 1.89 0.45 1n02A6 ILE 91 HG12 -0.34 -0.02 -0.16 -0.04 1.49 0.93 1n02A6 ILE 91 HG13 -0.24 0.04 -0.20 -0.04 1.21 0.76 1n02A6 ILE 91 HG23 -0.49 -0.04 -0.16 -0.04 0.93 0.20 1n02A6 ILE 91 HD13 -0.20 -0.00 -0.08 -0.04 0.88 0.55 1n02A6 GLU 92 H -0.10 0.35 0.37 -0.55 8.60 8.67 1n02A6 GLU 92 HA 0.09 0.09 0.49 -0.75 4.29 4.21 1n02A6 GLU 92 HB2 -0.05 0.24 -0.24 -0.04 2.09 2.00 1n02A6 GLU 92 HB3 -0.02 -0.12 -0.15 -0.04 1.99 1.66 1n02A6 GLU 92 HG2 0.00 -0.10 -0.08 -0.04 2.34 2.12 1n02A6 GLU 92 HG3 0.00 0.15 -0.05 -0.04 2.34 2.41 1n02A6 ASN 93 H 0.04 0.31 -0.02 -0.55 8.53 8.31 1n02A6 ASN 93 HA 0.03 0.20 0.77 -0.75 4.76 5.01 1n02A6 ASN 93 HB2 0.07 -0.01 -0.09 -0.04 2.88 2.81 1n02A6 ASN 93 HB3 0.02 0.08 0.16 -0.04 2.79 3.01 1n02A6 ASN 93 HD21 -0.04 -0.03 0.01 -0.04 7.03 6.94 1n02A6 ASN 93 HD22 -0.08 0.73 0.01 -0.04 7.74 8.36 1n02A6 VAL 94 H 0.00 0.93 0.17 -0.55 8.24 8.80 1n02A6 VAL 94 HA -0.01 0.16 0.81 -0.75 4.13 4.34 1n02A6 VAL 94 HB 0.00 0.03 0.13 -0.04 2.12 2.24 1n02A6 VAL 94 HG13 -0.00 0.00 -0.10 -0.04 0.97 0.83 1n02A6 VAL 94 HG23 -0.00 0.02 -0.15 -0.04 0.95 0.77 1n02A6 ASP 95 H -0.02 0.30 0.09 -0.55 8.40 8.23 1n02A6 ASP 95 HA -0.03 -0.10 0.36 -0.75 4.63 4.11 1n02A6 ASP 95 HB2 -0.01 -0.01 -0.08 -0.04 2.71 2.57 1n02A6 ASP 95 HB3 -0.01 0.20 0.04 -0.04 2.70 2.89 1n02A6 GLY 96 H -0.02 0.03 -0.60 -0.55 8.43 7.30 1n02A6 GLY 96 HA2 -0.02 0.08 -0.02 -0.51 4.01 3.54 1n02A6 GLY 96 HA3 -0.02 0.13 0.56 -0.51 4.01 4.17 1n02A6 SER 97 H 0.00 -0.03 -0.29 -0.55 8.46 7.60 1n02A6 SER 97 HA 0.01 0.10 0.77 -0.75 4.49 4.62 1n02A6 SER 97 HB2 0.00 0.25 -0.05 -0.04 3.95 4.11 1n02A6 SER 97 HB3 0.01 0.00 -0.09 -0.04 3.93 3.81 1n02A6 LEU 98 H 0.01 0.11 0.08 -0.55 8.37 8.02 1n02A6 LEU 98 HA -0.03 0.37 0.64 -0.75 4.35 4.58 1n02A6 LEU 98 HB2 -0.04 0.12 -0.10 -0.04 1.64 1.59 1n02A6 LEU 98 HB3 -0.15 -0.03 -0.11 -0.04 1.64 1.30 1n02A6 LEU 98 HG 0.00 -0.05 -0.24 -0.04 1.64 1.31 1n02A6 LEU 98 HD13 -0.07 -0.01 -0.33 -0.04 0.93 0.48 1n02A6 LEU 98 HD23 0.03 -0.00 -0.32 -0.04 0.89 0.55 1n02A6 LYS 99 H -0.04 0.54 0.40 -0.55 8.42 8.77 1n02A6 LYS 99 HA 0.02 0.15 0.92 -0.75 4.32 4.66 1n02A6 LYS 99 HB2 -0.01 0.01 -0.03 -0.04 1.87 1.80 1n02A6 LYS 99 HB3 0.01 -0.00 -0.08 -0.04 1.79 1.68 1n02A6 LYS 99 HG2 0.01 0.02 -0.07 -0.04 1.46 1.37 1n02A6 LYS 99 HG3 0.03 -0.00 -0.02 -0.04 1.46 1.42 1n02A6 LYS 99 HD2 0.01 0.08 -1.03 -0.04 1.69 0.71 1n02A6 LYS 99 HD3 0.00 0.12 -0.24 -0.04 1.68 1.53 1n02A6 LYS 99 HE2 0.01 0.09 -0.07 -0.04 2.99 2.98 1n02A6 LYS 99 HE3 0.01 -0.02 -0.07 -0.04 2.99 2.87 1n02A6 TYR 100 H 0.11 0.09 0.13 -0.55 8.29 8.07 1n02A6 TYR 100 HA -0.19 0.30 0.65 -0.75 4.56 4.56 1n02A6 TYR 100 HB2 -0.30 -0.05 0.03 -0.04 3.06 2.70 1n02A6 TYR 100 HB3 0.01 -0.08 0.15 -0.04 2.98 3.02 1n02A6 TYR 100 HD2 -0.39 -0.04 -0.17 -0.04 7.15 6.51 1n02A6 TYR 100 HE2 -0.17 -0.03 -0.07 -0.04 6.85 6.54 1n02A6 GLU 101 H 0.18 0.03 0.05 -0.55 8.60 8.31 1n02A6 GLU 101 HA -0.05 0.40 0.76 -0.75 4.29 4.65 1n02A6 GLU 101 HB2 0.26 -0.01 -0.04 -0.04 2.09 2.25 1n02A6 GLU 101 HB3 0.10 -0.04 0.08 -0.04 1.99 2.09 1n02A6 GLU 101 HG2 0.03 -0.03 0.04 -0.04 2.34 2.34 1n02A6 GLU 101 HG3 0.00 0.11 0.07 -0.04 2.34 2.48