============================================================================= 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 13.705 -3.688 -8.431 -99.200 -91.000 PHE 31 1.000 19.690 -14.886 -3.471 -99.200 -91.000 HIS 41 0.900 7.321 -2.711 -17.937 -99.200 -91.000 TRP 51 1.040 7.453 3.910 -14.005 -99.200 -91.000 TRP6 51 1.020 7.879 5.172 -12.061 -99.200 -91.000 PHE 56 1.000 15.053 4.536 -21.009 -99.200 -91.000 TYR 61 0.840 23.806 11.124 -24.221 -99.200 -91.000 TYR 81 0.840 22.826 15.767 -25.685 -99.200 -91.000 TYR 101 0.840 5.204 -1.133 -14.773 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n02A1 GLY -1 HA2 -0.03 -0.13 0.18 -0.51 4.01 3.52 1n02A1 GLY -1 HA3 -0.02 -0.01 0.13 -0.51 4.01 3.60 1n02A1 LEU 1 H -0.04 0.03 0.01 -0.55 8.37 7.82 1n02A1 LEU 1 HA -0.06 0.17 0.69 -0.75 4.35 4.41 1n02A1 LEU 1 HB2 -0.06 -0.00 -0.21 -0.04 1.64 1.33 1n02A1 LEU 1 HB3 -0.09 -0.07 0.10 -0.04 1.64 1.53 1n02A1 LEU 1 HG -0.11 0.15 0.17 -0.04 1.64 1.80 1n02A1 LEU 1 HD13 -0.07 0.01 0.04 -0.04 0.93 0.87 1n02A1 LEU 1 HD23 -0.15 -0.01 0.01 -0.04 0.89 0.69 1n02A1 GLY 2 H -0.03 0.07 -0.05 -0.55 8.43 7.87 1n02A1 GLY 2 HA2 -0.02 -0.09 0.27 -0.51 4.01 3.66 1n02A1 GLY 2 HA3 -0.02 0.42 0.76 -0.51 4.01 4.65 1n02A1 LYS 3 H 0.04 0.85 0.31 -0.55 8.42 9.06 1n02A1 LYS 3 HA -0.03 -0.10 0.47 -0.75 4.32 3.90 1n02A1 LYS 3 HB2 -0.01 0.26 0.31 -0.04 1.87 2.38 1n02A1 LYS 3 HB3 -0.04 -0.10 0.11 -0.04 1.79 1.72 1n02A1 LYS 3 HG2 -0.03 -0.01 -0.07 -0.04 1.46 1.31 1n02A1 LYS 3 HG3 -0.02 -0.16 -0.40 -0.04 1.46 0.84 1n02A1 LYS 3 HD2 -0.02 0.06 -0.03 -0.04 1.69 1.65 1n02A1 LYS 3 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.58 1n02A1 LYS 3 HE2 -0.03 -0.03 -0.04 -0.04 2.99 2.85 1n02A1 LYS 3 HE3 -0.03 -0.04 -0.02 -0.04 2.99 2.86 1n02A1 PHE 4 H 0.11 0.19 0.14 -0.55 8.34 8.23 1n02A1 PHE 4 HA -0.00 0.19 0.56 -0.75 4.62 4.61 1n02A1 PHE 4 HB2 0.02 0.03 -0.32 -0.04 3.15 2.84 1n02A1 PHE 4 HB3 -0.00 0.08 -0.53 -0.04 3.06 2.56 1n02A1 PHE 4 HD2 0.02 0.17 -0.24 -0.04 7.28 7.18 1n02A1 PHE 4 HE2 0.04 -0.01 -0.33 -0.04 7.38 7.03 1n02A1 PHE 4 HZ 0.04 0.07 -0.04 -0.04 7.32 7.35 1n02A1 ILE 5 H -1.10 0.04 0.04 -0.55 8.25 6.68 1n02A1 ILE 5 HA -0.35 0.16 0.30 -0.75 4.18 3.54 1n02A1 ILE 5 HB -0.90 -0.05 0.04 -0.04 1.89 0.94 1n02A1 ILE 5 HG12 -0.16 -0.04 -0.02 -0.04 1.49 1.23 1n02A1 ILE 5 HG13 -0.15 0.17 0.11 -0.04 1.21 1.30 1n02A1 ILE 5 HG23 -0.26 -0.02 -0.07 -0.04 0.93 0.54 1n02A1 ILE 5 HD13 -0.12 -0.01 -0.31 -0.04 0.88 0.40 1n02A1 GLU 6 H -0.15 0.00 -0.70 -0.55 8.60 7.20 1n02A1 GLU 6 HA -0.05 0.11 0.47 -0.75 4.29 4.07 1n02A1 GLU 6 HB2 -0.04 0.13 -0.03 -0.04 2.09 2.10 1n02A1 GLU 6 HB3 -0.03 0.05 -0.00 -0.04 1.99 1.97 1n02A1 GLU 6 HG2 -0.08 -0.14 -0.08 -0.04 2.34 2.00 1n02A1 GLU 6 HG3 -0.05 0.03 -0.01 -0.04 2.34 2.27 1n02A1 THR 7 H -0.01 0.23 -0.34 -0.55 8.28 7.61 1n02A1 THR 7 HA 0.03 0.21 0.87 -0.75 4.39 4.74 1n02A1 THR 7 HB -0.02 -0.02 0.20 -0.04 4.32 4.44 1n02A1 THR 7 HG23 -0.01 0.04 -0.11 -0.04 1.22 1.09 1n02A1 CYS 8 H 0.03 0.16 -0.27 -0.55 8.50 7.88 1n02A1 CYS 8 HA 0.18 0.20 1.07 -0.75 4.58 5.27 1n02A1 CYS 8 HB2 0.17 -0.12 -0.21 -0.04 2.97 2.77 1n02A1 CYS 8 HB3 0.19 0.03 -0.14 -0.04 2.97 3.02 1n02A1 ARG 9 H 0.15 0.62 0.29 -0.55 8.46 8.97 1n02A1 ARG 9 HA 0.04 0.17 0.87 -0.75 4.34 4.66 1n02A1 ARG 9 HB2 -0.03 -0.09 0.12 -0.04 1.90 1.86 1n02A1 ARG 9 HB3 0.01 0.08 -0.09 -0.04 1.80 1.77 1n02A1 ARG 9 HG2 0.10 0.03 -0.05 -0.04 1.67 1.71 1n02A1 ARG 9 HG3 -0.02 -0.01 -0.12 -0.04 1.67 1.48 1n02A1 ARG 9 HD2 -0.22 -0.00 -0.05 -0.04 3.22 2.90 1n02A1 ARG 9 HD3 -0.76 0.01 -0.09 -0.04 3.22 2.34 1n02A1 ASN 10 H 0.01 0.14 0.16 -0.55 8.53 8.29 1n02A1 ASN 10 HA 0.01 0.04 0.36 -0.75 4.76 4.43 1n02A1 ASN 10 HB2 0.01 0.03 0.14 -0.04 2.88 3.02 1n02A1 ASN 10 HB3 -0.01 -0.02 0.00 -0.04 2.79 2.72 1n02A1 ASN 10 HD21 0.03 0.03 0.15 -0.04 7.03 7.20 1n02A1 ASN 10 HD22 0.05 -0.09 0.00 -0.04 7.74 7.65 1n02A1 THR 11 H 0.05 -0.02 -0.06 -0.55 8.28 7.69 1n02A1 THR 11 HA 0.10 0.22 0.62 -0.75 4.39 4.57 1n02A1 THR 11 HB 0.13 0.10 -0.08 -0.04 4.32 4.44 1n02A1 THR 11 HG23 0.22 0.01 -0.21 -0.04 1.22 1.19 1n02A1 GLN 12 H 0.07 0.47 0.33 -0.55 8.47 8.80 1n02A1 GLN 12 HA 0.04 0.13 0.59 -0.75 4.36 4.37 1n02A1 GLN 12 HB2 0.03 -0.02 0.13 -0.04 2.15 2.26 1n02A1 GLN 12 HB3 0.03 0.08 -0.16 -0.04 2.02 1.93 1n02A1 GLN 12 HG2 0.04 0.17 -0.10 -0.04 2.40 2.46 1n02A1 GLN 12 HG3 0.04 -0.09 -0.14 -0.04 2.39 2.15 1n02A1 GLN 12 HE21 0.03 0.04 -0.08 -0.04 6.97 6.91 1n02A1 GLN 12 HE22 0.02 -0.04 -0.06 -0.04 7.69 7.58 1n02A1 LEU 13 H 0.03 0.16 0.23 -0.55 8.37 8.25 1n02A1 LEU 13 HA 0.05 0.20 0.99 -0.75 4.35 4.83 1n02A1 LEU 13 HB2 0.04 -0.11 -0.10 -0.04 1.64 1.43 1n02A1 LEU 13 HB3 0.03 0.02 0.10 -0.04 1.64 1.75 1n02A1 LEU 13 HG 0.06 0.16 -0.11 -0.04 1.64 1.71 1n02A1 LEU 13 HD13 0.10 -0.05 -0.28 -0.04 0.93 0.66 1n02A1 LEU 13 HD23 0.05 0.06 -0.25 -0.04 0.89 0.71 1n02A1 ALA 14 H 0.05 1.03 0.34 -0.55 8.40 9.26 1n02A1 ALA 14 HA 0.03 0.19 0.92 -0.75 4.34 4.72 1n02A1 ALA 14 HB3 0.03 -0.03 -0.10 -0.04 1.41 1.26 1n02A1 GLY 15 H 0.02 0.14 0.11 -0.55 8.43 8.15 1n02A1 GLY 15 HA2 0.01 0.07 0.31 -0.51 4.01 3.89 1n02A1 GLY 15 HA3 0.01 -0.03 0.35 -0.51 4.01 3.83 1n02A1 SER 16 H -0.02 0.07 0.16 -0.55 8.46 8.13 1n02A1 SER 16 HA 0.01 0.17 0.66 -0.75 4.49 4.57 1n02A1 SER 16 HB2 -0.11 -0.04 0.06 -0.04 3.95 3.82 1n02A1 SER 16 HB3 -0.07 0.08 0.10 -0.04 3.93 4.00 1n02A1 SER 17 H -0.02 0.04 -0.02 -0.55 8.46 7.91 1n02A1 SER 17 HA 0.30 0.22 0.62 -0.75 4.49 4.87 1n02A1 SER 17 HB2 0.12 -0.08 -0.04 -0.04 3.95 3.92 1n02A1 SER 17 HB3 -0.78 0.08 -0.14 -0.04 3.93 3.05 1n02A1 GLU 18 H 0.10 0.41 -0.03 -0.55 8.60 8.54 1n02A1 GLU 18 HA 0.07 -0.08 0.89 -0.75 4.29 4.41 1n02A1 GLU 18 HB2 0.03 0.25 -0.16 -0.04 2.09 2.16 1n02A1 GLU 18 HB3 0.03 0.02 -0.12 -0.04 1.99 1.88 1n02A1 GLU 18 HG2 0.02 0.03 -0.07 -0.04 2.34 2.29 1n02A1 GLU 18 HG3 0.03 0.03 0.20 -0.04 2.34 2.56 1n02A1 LEU 19 H 0.05 0.67 0.32 -0.55 8.37 8.87 1n02A1 LEU 19 HA 0.05 0.28 1.20 -0.75 4.35 5.12 1n02A1 LEU 19 HB2 0.04 -0.03 -0.09 -0.04 1.64 1.52 1n02A1 LEU 19 HB3 0.01 0.01 0.13 -0.04 1.64 1.75 1n02A1 LEU 19 HG 0.00 -0.06 -0.36 -0.04 1.64 1.19 1n02A1 LEU 19 HD13 0.08 0.05 -0.09 -0.04 0.93 0.93 1n02A1 LEU 19 HD23 -0.03 -0.02 -0.17 -0.04 0.89 0.63 1n02A1 ALA 20 H 0.04 0.58 0.29 -0.55 8.40 8.77 1n02A1 ALA 20 HA 0.03 0.14 1.23 -0.75 4.34 4.99 1n02A1 ALA 20 HB3 0.03 -0.00 -0.01 -0.04 1.41 1.39 1n02A1 ALA 21 H 0.05 0.86 0.47 -0.55 8.40 9.24 1n02A1 ALA 21 HA 0.07 0.30 0.62 -0.75 4.34 4.57 1n02A1 ALA 21 HB3 0.12 -0.01 -0.28 -0.04 1.41 1.20 1n02A1 GLU 22 H 0.10 0.50 0.22 -0.55 8.60 8.87 1n02A1 GLU 22 HA 0.10 0.31 1.17 -0.75 4.29 5.12 1n02A1 GLU 22 HB2 0.09 -0.04 0.04 -0.04 2.09 2.14 1n02A1 GLU 22 HB3 0.17 -0.01 -0.16 -0.04 1.99 1.95 1n02A1 GLU 22 HG2 0.07 -0.00 -0.22 -0.04 2.34 2.15 1n02A1 GLU 22 HG3 0.05 -0.00 -0.16 -0.04 2.34 2.19 1n02A1 CYS 23 H 0.11 0.63 0.28 -0.55 8.50 8.97 1n02A1 CYS 23 HA 0.16 0.24 1.10 -0.75 4.58 5.32 1n02A1 CYS 23 HB2 0.05 -0.09 -0.17 -0.04 2.97 2.72 1n02A1 CYS 23 HB3 0.05 0.11 -0.10 -0.04 2.97 3.00 1n02A1 LYS 24 H -0.15 0.45 0.22 -0.55 8.42 8.38 1n02A1 LYS 24 HA -0.52 0.17 0.38 -0.75 4.32 3.60 1n02A1 LYS 24 HB2 -0.62 -0.04 -0.13 -0.04 1.87 1.04 1n02A1 LYS 24 HB3 -1.75 -0.03 -0.05 -0.04 1.79 -0.07 1n02A1 LYS 24 HG2 -0.21 0.13 0.14 -0.04 1.46 1.47 1n02A1 LYS 24 HG3 -0.19 -0.05 0.09 -0.04 1.46 1.27 1n02A1 LYS 24 HD2 -0.11 -0.01 -0.02 -0.04 1.69 1.50 1n02A1 LYS 24 HD3 -0.24 -0.02 -0.06 -0.04 1.68 1.32 1n02A1 LYS 24 HE2 -0.08 -0.02 -0.03 -0.04 2.99 2.81 1n02A1 LYS 24 HE3 -0.02 0.03 0.03 -0.04 2.99 2.99 1n02A1 THR 25 H -0.18 0.84 0.36 -0.55 8.28 8.75 1n02A1 THR 25 HA -0.06 0.06 0.41 -0.75 4.39 4.04 1n02A1 THR 25 HB -0.03 -0.07 0.13 -0.04 4.32 4.31 1n02A1 THR 25 HG23 -0.03 0.08 -0.05 -0.04 1.22 1.18 1n02A1 ARG 26 H -0.04 0.18 0.15 -0.55 8.46 8.20 1n02A1 ARG 26 HA -0.04 0.14 0.43 -0.75 4.34 4.12 1n02A1 ARG 26 HB2 -0.02 -0.00 0.08 -0.04 1.90 1.91 1n02A1 ARG 26 HB3 -0.02 0.06 0.09 -0.04 1.80 1.89 1n02A1 ARG 26 HG2 -0.03 -0.10 0.16 -0.04 1.67 1.66 1n02A1 ARG 26 HG3 -0.02 0.04 0.10 -0.04 1.67 1.75 1n02A1 ARG 26 HD2 -0.01 0.03 0.05 -0.04 3.22 3.24 1n02A1 ARG 26 HD3 -0.02 0.03 0.06 -0.04 3.22 3.26 1n02A1 ALA 27 H -0.04 0.03 -0.24 -0.55 8.40 7.61 1n02A1 ALA 27 HA -0.02 0.19 0.55 -0.75 4.34 4.31 1n02A1 ALA 27 HB3 -0.02 0.01 0.05 -0.04 1.41 1.40 1n02A1 GLN 28 H -0.08 0.37 -0.72 -0.55 8.47 7.49 1n02A1 GLN 28 HA -0.16 0.07 0.19 -0.75 4.36 3.71 1n02A1 GLN 28 HB2 -0.02 0.21 0.22 -0.04 2.15 2.51 1n02A1 GLN 28 HB3 -0.04 -0.05 0.14 -0.04 2.02 2.03 1n02A1 GLN 28 HG2 -0.05 0.03 -0.09 -0.04 2.40 2.26 1n02A1 GLN 28 HG3 -0.03 -0.00 -0.48 -0.04 2.39 1.83 1n02A1 GLN 28 HE21 -0.02 0.02 -0.02 -0.04 6.97 6.91 1n02A1 GLN 28 HE22 -0.00 -0.03 -0.01 -0.04 7.69 7.60 1n02A1 GLN 29 H -0.13 0.00 -0.14 -0.55 8.47 7.65 1n02A1 GLN 29 HA 0.02 0.23 0.85 -0.75 4.36 4.70 1n02A1 GLN 29 HB2 -0.03 -0.12 -0.01 -0.04 2.15 1.94 1n02A1 GLN 29 HB3 0.02 0.09 -0.08 -0.04 2.02 2.01 1n02A1 GLN 29 HG2 0.01 0.17 -0.31 -0.04 2.40 2.23 1n02A1 GLN 29 HG3 -0.01 -0.08 -0.25 -0.04 2.39 2.00 1n02A1 GLN 29 HE21 0.01 0.07 -0.06 -0.04 6.97 6.95 1n02A1 GLN 29 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.62 1n02A1 PHE 30 H 0.24 0.20 0.08 -0.55 8.34 8.30 1n02A1 PHE 30 HA 0.02 0.13 0.46 -0.75 4.62 4.47 1n02A1 PHE 30 HB2 0.01 0.00 0.07 -0.04 3.15 3.19 1n02A1 PHE 30 HB3 0.02 0.02 -0.18 -0.04 3.06 2.88 1n02A1 PHE 30 HD2 0.01 0.01 -0.17 -0.04 7.28 7.10 1n02A1 PHE 30 HE2 0.01 0.05 -0.11 -0.04 7.38 7.28 1n02A1 PHE 30 HZ 0.01 0.03 -0.09 -0.04 7.32 7.23 1n02A1 VAL 31 H 0.08 0.56 0.20 -0.55 8.24 8.53 1n02A1 VAL 31 HA 0.07 0.16 0.94 -0.75 4.13 4.55 1n02A1 VAL 31 HB 0.03 0.05 0.11 -0.04 2.12 2.27 1n02A1 VAL 31 HG13 0.02 0.00 -0.12 -0.04 0.97 0.84 1n02A1 VAL 31 HG23 0.02 0.08 0.11 -0.04 0.95 1.11 1n02A1 SER 32 H 0.05 0.12 0.18 -0.55 8.46 8.27 1n02A1 SER 32 HA 0.06 0.11 0.71 -0.75 4.49 4.62 1n02A1 SER 32 HB2 0.04 -0.03 0.14 -0.04 3.95 4.05 1n02A1 SER 32 HB3 0.03 -0.00 0.08 -0.04 3.93 4.00 1n02A1 THR 33 H 0.05 0.77 0.54 -0.55 8.28 9.09 1n02A1 THR 33 HA 0.03 0.14 0.89 -0.75 4.39 4.70 1n02A1 THR 33 HB 0.03 0.46 -0.01 -0.04 4.32 4.76 1n02A1 THR 33 HG23 0.06 -0.05 -0.22 -0.04 1.22 0.97 1n02A1 LYS 34 H 0.02 0.24 0.25 -0.55 8.42 8.39 1n02A1 LYS 34 HA 0.02 0.19 1.04 -0.75 4.32 4.81 1n02A1 LYS 34 HB2 0.03 0.02 -0.20 -0.04 1.87 1.67 1n02A1 LYS 34 HB3 0.02 -0.02 -0.01 -0.04 1.79 1.75 1n02A1 LYS 34 HG2 0.03 -0.04 -0.28 -0.04 1.46 1.13 1n02A1 LYS 34 HG3 0.03 0.05 -0.35 -0.04 1.46 1.15 1n02A1 LYS 34 HD2 0.02 -0.08 -0.21 -0.04 1.69 1.38 1n02A1 LYS 34 HD3 0.02 0.02 -0.14 -0.04 1.68 1.54 1n02A1 LYS 34 HE2 0.02 0.03 -0.10 -0.04 2.99 2.90 1n02A1 LYS 34 HE3 0.02 -0.04 -0.16 -0.04 2.99 2.77 1n02A1 ILE 35 H 0.01 0.94 0.38 -0.55 8.25 9.02 1n02A1 ILE 35 HA 0.05 0.20 0.96 -0.75 4.18 4.63 1n02A1 ILE 35 HB -0.07 -0.02 -0.10 -0.04 1.89 1.66 1n02A1 ILE 35 HG12 -0.01 -0.04 -0.21 -0.04 1.49 1.19 1n02A1 ILE 35 HG13 0.15 0.05 -0.23 -0.04 1.21 1.14 1n02A1 ILE 35 HG23 -0.08 0.02 -0.00 -0.04 0.93 0.83 1n02A1 ILE 35 HD13 0.01 0.02 -0.23 -0.04 0.88 0.63 1n02A1 ASN 36 H 0.10 0.24 0.14 -0.55 8.53 8.46 1n02A1 ASN 36 HA 0.06 0.06 0.81 -0.75 4.76 4.93 1n02A1 ASN 36 HB2 0.02 0.08 0.12 -0.04 2.88 3.05 1n02A1 ASN 36 HB3 -0.01 0.01 0.18 -0.04 2.79 2.93 1n02A1 ASN 36 HD21 -0.03 0.06 0.03 -0.04 7.03 7.05 1n02A1 ASN 36 HD22 -0.02 0.02 0.02 -0.04 7.74 7.72 1n02A1 LEU 37 H 0.12 0.30 0.18 -0.55 8.37 8.42 1n02A1 LEU 37 HA 0.23 0.12 0.63 -0.75 4.35 4.57 1n02A1 LEU 37 HB2 0.29 0.00 -0.16 -0.04 1.64 1.72 1n02A1 LEU 37 HB3 0.19 0.00 0.03 -0.04 1.64 1.82 1n02A1 LEU 37 HG 0.12 0.02 -0.21 -0.04 1.64 1.53 1n02A1 LEU 37 HD13 0.10 0.04 -0.21 -0.04 0.93 0.82 1n02A1 LEU 37 HD23 0.02 0.02 -0.15 -0.04 0.89 0.74 1n02A1 ASP 38 H 0.07 0.26 0.04 -0.55 8.40 8.23 1n02A1 ASP 38 HA -0.01 0.00 0.43 -0.75 4.63 4.30 1n02A1 ASP 38 HB2 -0.07 0.03 0.01 -0.04 2.71 2.64 1n02A1 ASP 38 HB3 -0.07 -0.01 0.16 -0.04 2.70 2.74 1n02A1 ASP 39 H -0.07 0.04 -0.27 -0.55 8.40 7.56 1n02A1 ASP 39 HA -0.06 0.16 0.53 -0.75 4.63 4.50 1n02A1 ASP 39 HB2 -0.20 0.05 0.04 -0.04 2.71 2.55 1n02A1 ASP 39 HB3 -0.11 -0.02 -0.01 -0.04 2.70 2.52 1n02A1 HIS 40 H 0.01 -0.07 -0.53 -0.55 8.41 7.28 1n02A1 HIS 40 HA -0.16 0.15 0.69 -0.75 4.63 4.56 1n02A1 HIS 40 HB2 0.04 -0.07 0.22 -0.04 3.26 3.40 1n02A1 HIS 40 HB3 0.05 -0.03 -0.04 -0.04 3.20 3.14 1n02A1 HIS 40 HD2 -0.95 0.05 -0.02 -0.04 6.97 6.00 1n02A1 HIS 40 HE1 -0.01 -0.05 0.01 -0.04 7.75 7.66 1n02A1 ILE 41 H 0.22 0.15 0.24 -0.55 8.25 8.30 1n02A1 ILE 41 HA -0.02 0.04 0.70 -0.75 4.18 4.15 1n02A1 ILE 41 HB 0.03 -0.03 0.05 -0.04 1.89 1.89 1n02A1 ILE 41 HG12 0.14 -0.09 0.08 -0.04 1.49 1.58 1n02A1 ILE 41 HG13 -0.11 -0.04 -0.05 -0.04 1.21 0.97 1n02A1 ILE 41 HG23 -0.45 0.02 -0.03 -0.04 0.93 0.44 1n02A1 ILE 41 HD13 -0.09 0.01 -0.17 -0.04 0.88 0.58 1n02A1 ALA 42 H -0.06 0.52 0.44 -0.55 8.40 8.75 1n02A1 ALA 42 HA 0.20 0.14 0.86 -0.75 4.34 4.79 1n02A1 ALA 42 HB3 0.06 0.03 -0.04 -0.04 1.41 1.43 1n02A1 ASN 43 H 0.10 0.21 -0.05 -0.55 8.53 8.24 1n02A1 ASN 43 HA 0.04 0.22 0.83 -0.75 4.76 5.09 1n02A1 ASN 43 HB2 0.20 -0.04 -0.02 -0.04 2.88 2.97 1n02A1 ASN 43 HB3 0.10 0.03 0.14 -0.04 2.79 3.01 1n02A1 ASN 43 HD21 0.06 0.03 -0.19 -0.04 7.03 6.88 1n02A1 ASN 43 HD22 0.06 0.06 -0.30 -0.04 7.74 7.51 1n02A1 ILE 44 H -0.01 0.81 0.13 -0.55 8.25 8.64 1n02A1 ILE 44 HA 0.02 0.17 0.89 -0.75 4.18 4.50 1n02A1 ILE 44 HB -0.00 0.08 0.11 -0.04 1.89 2.03 1n02A1 ILE 44 HG12 0.01 -0.04 -0.36 -0.04 1.49 1.05 1n02A1 ILE 44 HG13 0.02 0.02 -0.16 -0.04 1.21 1.05 1n02A1 ILE 44 HG23 0.02 0.00 -0.08 -0.04 0.93 0.83 1n02A1 ILE 44 HD13 0.03 0.03 -0.25 -0.04 0.88 0.65 1n02A1 ASP 45 H 0.02 0.28 0.03 -0.55 8.40 8.17 1n02A1 ASP 45 HA 0.01 -0.01 0.35 -0.75 4.63 4.23 1n02A1 ASP 45 HB2 0.01 -0.00 -0.16 -0.04 2.71 2.51 1n02A1 ASP 45 HB3 0.01 0.21 0.21 -0.04 2.70 3.08 1n02A1 GLY 46 H 0.03 0.05 -0.32 -0.55 8.43 7.64 1n02A1 GLY 46 HA2 0.04 0.03 -0.03 -0.51 4.01 3.54 1n02A1 GLY 46 HA3 0.02 0.10 0.29 -0.51 4.01 3.91 1n02A1 THR 47 H -0.00 0.22 -0.75 -0.55 8.28 7.20 1n02A1 THR 47 HA -0.04 0.15 0.85 -0.75 4.39 4.60 1n02A1 THR 47 HB -0.02 0.09 0.01 -0.04 4.32 4.35 1n02A1 THR 47 HG23 -0.04 -0.00 -0.07 -0.04 1.22 1.07 1n02A1 LEU 48 H -0.12 0.14 0.06 -0.55 8.37 7.91 1n02A1 LEU 48 HA -0.18 0.20 0.64 -0.75 4.35 4.25 1n02A1 LEU 48 HB2 -0.24 -0.02 -0.00 -0.04 1.64 1.33 1n02A1 LEU 48 HB3 -0.39 -0.01 -0.08 -0.04 1.64 1.12 1n02A1 LEU 48 HG -0.18 -0.02 -0.12 -0.04 1.64 1.28 1n02A1 LEU 48 HD13 -0.23 -0.02 -0.14 -0.04 0.93 0.50 1n02A1 LEU 48 HD23 -0.54 0.02 -0.13 -0.04 0.89 0.20 1n02A1 LYS 49 H -0.18 0.51 0.34 -0.55 8.42 8.53 1n02A1 LYS 49 HA -0.32 0.14 0.78 -0.75 4.32 4.17 1n02A1 LYS 49 HB2 -0.02 -0.01 -0.13 -0.04 1.87 1.67 1n02A1 LYS 49 HB3 0.03 0.00 0.04 -0.04 1.79 1.82 1n02A1 LYS 49 HG2 -0.08 0.16 -0.53 -0.04 1.46 0.97 1n02A1 LYS 49 HG3 -0.04 0.09 -0.34 -0.04 1.46 1.12 1n02A1 LYS 49 HD2 0.02 -0.02 -0.08 -0.04 1.69 1.57 1n02A1 LYS 49 HD3 0.03 -0.01 -0.05 -0.04 1.68 1.62 1n02A1 LYS 49 HE2 -0.01 -0.00 -0.13 -0.04 2.99 2.80 1n02A1 LYS 49 HE3 0.00 0.04 -0.06 -0.04 2.99 2.93 1n02A1 TRP 50 H 0.22 0.14 0.12 -0.55 7.97 7.90 1n02A1 TRP 50 HA 0.08 0.10 0.73 -0.75 4.62 4.77 1n02A1 TRP 50 HB2 0.09 -0.02 0.17 -0.04 3.23 3.42 1n02A1 TRP 50 HB3 0.16 0.08 -0.01 -0.04 3.23 3.42 1n02A1 TRP 50 HD1 0.25 0.07 -0.17 -0.04 7.22 7.33 1n02A1 TRP 50 HE1 0.14 -0.07 -0.09 -0.04 10.20 10.14 1n02A1 TRP 50 HE3 0.04 0.01 0.06 -0.04 7.59 7.66 1n02A1 TRP 50 HZ2 0.02 -0.08 -0.09 -0.04 7.44 7.25 1n02A1 TRP 50 HZ3 0.01 0.01 0.04 -0.04 7.13 7.15 1n02A1 TRP 50 HH2 0.01 0.10 0.07 -0.04 7.19 7.33 1n02A1 GLN 51 H 0.18 0.54 0.30 -0.55 8.47 8.93 1n02A1 GLN 51 HA 0.13 0.06 0.41 -0.75 4.36 4.21 1n02A1 GLN 51 HB2 0.10 0.16 -0.14 -0.04 2.15 2.23 1n02A1 GLN 51 HB3 0.07 -0.10 -0.26 -0.04 2.02 1.69 1n02A1 GLN 51 HG2 0.05 0.03 -0.36 -0.04 2.40 2.09 1n02A1 GLN 51 HG3 0.06 0.01 0.00 -0.04 2.39 2.42 1n02A1 GLN 51 HE21 0.06 0.06 -0.10 -0.04 6.97 6.94 1n02A1 GLN 51 HE22 0.04 -0.04 -0.11 -0.04 7.69 7.54 1n02A1 PRO 52 HA -0.00 0.42 0.37 -0.51 4.44 4.72 1n02A1 PRO 52 HB2 -0.01 -0.05 0.25 -0.04 2.28 2.43 1n02A1 PRO 52 HB3 -0.02 0.06 0.18 -0.04 2.02 2.20 1n02A1 PRO 52 HG2 0.02 -0.01 0.10 -0.04 2.03 2.10 1n02A1 PRO 52 HG3 0.02 0.01 0.11 -0.04 2.03 2.12 1n02A1 PRO 52 HD2 0.06 0.06 0.15 -0.04 3.68 3.91 1n02A1 PRO 52 HD3 0.06 0.12 0.14 -0.04 3.65 3.93 1n02A1 SER 53 H 0.04 0.91 0.24 -0.55 8.46 9.11 1n02A1 SER 53 HA 0.00 0.01 0.59 -0.75 4.49 4.34 1n02A1 SER 53 HB2 0.03 -0.06 -0.07 -0.04 3.95 3.81 1n02A1 SER 53 HB3 0.02 0.09 -0.09 -0.04 3.93 3.91 1n02A1 ASN 54 H -0.02 0.10 0.13 -0.55 8.53 8.19 1n02A1 ASN 54 HA -0.04 0.36 0.84 -0.75 4.76 5.16 1n02A1 ASN 54 HB2 -0.11 -0.05 0.20 -0.04 2.88 2.89 1n02A1 ASN 54 HB3 -0.21 -0.11 0.10 -0.04 2.79 2.53 1n02A1 ASN 54 HD21 -0.08 -0.03 0.02 -0.04 7.03 6.89 1n02A1 ASN 54 HD22 -0.06 0.03 -0.03 -0.04 7.74 7.64 1n02A1 PHE 55 H 0.23 0.54 0.21 -0.55 8.34 8.76 1n02A1 PHE 55 HA -0.01 0.01 0.29 -0.75 4.62 4.15 1n02A1 PHE 55 HB2 -0.02 0.01 -0.26 -0.04 3.15 2.84 1n02A1 PHE 55 HB3 -0.04 0.03 -0.54 -0.04 3.06 2.48 1n02A1 PHE 55 HD2 -0.02 0.18 -0.32 -0.04 7.28 7.07 1n02A1 PHE 55 HE2 -0.01 0.01 -0.20 -0.04 7.38 7.14 1n02A1 PHE 55 HZ -0.01 -0.03 -0.00 -0.04 7.32 7.23 1n02A1 SER 56 H -1.26 0.08 -0.37 -0.55 8.46 6.37 1n02A1 SER 56 HA -0.28 0.13 0.27 -0.75 4.49 3.86 1n02A1 SER 56 HB2 -0.23 0.05 0.00 -0.04 3.95 3.72 1n02A1 SER 56 HB3 -0.70 -0.01 -0.11 -0.04 3.93 3.07 1n02A1 GLN 57 H -0.13 0.46 -0.61 -0.55 8.47 7.65 1n02A1 GLN 57 HA -0.04 0.04 0.43 -0.75 4.36 4.04 1n02A1 GLN 57 HB2 -0.02 0.09 0.08 -0.04 2.15 2.26 1n02A1 GLN 57 HB3 -0.01 -0.02 0.09 -0.04 2.02 2.04 1n02A1 GLN 57 HG2 -0.06 -0.06 0.03 -0.04 2.40 2.27 1n02A1 GLN 57 HG3 -0.06 0.08 0.12 -0.04 2.39 2.48 1n02A1 GLN 57 HE21 -0.03 -0.05 0.07 -0.04 6.97 6.92 1n02A1 GLN 57 HE22 -0.02 0.00 0.03 -0.04 7.69 7.67 1n02A1 THR 58 H 0.03 0.68 -0.12 -0.55 8.28 8.32 1n02A1 THR 58 HA 0.08 0.19 0.87 -0.75 4.39 4.78 1n02A1 THR 58 HB 0.09 -0.05 0.19 -0.04 4.32 4.51 1n02A1 THR 58 HG23 0.04 0.01 -0.21 -0.04 1.22 1.02 1n02A1 CYS 59 H 0.08 0.19 -0.09 -0.55 8.50 8.14 1n02A1 CYS 59 HA 0.21 0.25 1.17 -0.75 4.58 5.46 1n02A1 CYS 59 HB2 0.30 -0.14 -0.24 -0.04 2.97 2.84 1n02A1 CYS 59 HB3 0.16 0.14 -0.16 -0.04 2.97 3.07 1n02A1 TYR 60 H -0.05 0.63 0.30 -0.55 8.29 8.61 1n02A1 TYR 60 HA -0.00 0.11 0.77 -0.75 4.56 4.68 1n02A1 TYR 60 HB2 -0.05 -0.05 0.08 -0.04 3.06 3.00 1n02A1 TYR 60 HB3 -0.05 0.10 -0.16 -0.04 2.98 2.84 1n02A1 TYR 60 HD2 -0.08 -0.01 -0.15 -0.04 7.15 6.88 1n02A1 TYR 60 HE2 -0.26 -0.00 -0.12 -0.04 6.85 6.42 1n02A1 ASN 61 H 0.08 0.15 0.17 -0.55 8.53 8.38 1n02A1 ASN 61 HA 0.00 0.06 0.35 -0.75 4.76 4.42 1n02A1 ASN 61 HB2 -0.32 0.19 -0.00 -0.04 2.88 2.71 1n02A1 ASN 61 HB3 -0.09 0.01 0.20 -0.04 2.79 2.87 1n02A1 ASN 61 HD21 -0.06 0.01 -0.03 -0.04 7.03 6.91 1n02A1 ASN 61 HD22 0.09 0.00 -0.04 -0.04 7.74 7.76 1n02A1 SER 62 H 0.03 0.01 -0.03 -0.55 8.46 7.93 1n02A1 SER 62 HA 0.01 0.03 0.59 -0.75 4.49 4.37 1n02A1 SER 62 HB2 0.10 0.04 0.12 -0.04 3.95 4.18 1n02A1 SER 62 HB3 0.14 -0.03 -0.06 -0.04 3.93 3.94 1n02A1 ALA 63 H -0.01 0.82 0.51 -0.55 8.40 9.18 1n02A1 ALA 63 HA 0.01 0.09 0.84 -0.75 4.34 4.53 1n02A1 ALA 63 HB3 -0.01 0.02 0.00 -0.04 1.41 1.38 1n02A1 ILE 64 H 0.02 0.20 0.23 -0.55 8.25 8.14 1n02A1 ILE 64 HA 0.01 0.13 1.07 -0.75 4.18 4.63 1n02A1 ILE 64 HB 0.04 -0.12 -0.17 -0.04 1.89 1.60 1n02A1 ILE 64 HG12 0.02 -0.00 -0.11 -0.04 1.49 1.35 1n02A1 ILE 64 HG13 0.03 -0.04 -0.50 -0.04 1.21 0.65 1n02A1 ILE 64 HG23 0.07 0.01 -0.40 -0.04 0.93 0.57 1n02A1 ILE 64 HD13 0.05 0.01 -0.24 -0.04 0.88 0.66 1n02A1 GLN 65 H 0.03 0.63 0.13 -0.55 8.47 8.71 1n02A1 GLN 65 HA 0.02 0.17 0.83 -0.75 4.36 4.63 1n02A1 GLN 65 HB2 0.01 -0.02 0.11 -0.04 2.15 2.20 1n02A1 GLN 65 HB3 0.01 -0.00 0.04 -0.04 2.02 2.03 1n02A1 GLN 65 HG2 0.01 0.14 -0.13 -0.04 2.40 2.38 1n02A1 GLN 65 HG3 0.00 -0.07 -0.41 -0.04 2.39 1.86 1n02A1 GLN 65 HE21 -0.00 0.02 -0.06 -0.04 6.97 6.89 1n02A1 GLN 65 HE22 -0.00 -0.00 -0.04 -0.04 7.69 7.60 1n02A1 GLY 66 H 0.03 0.25 0.08 -0.55 8.43 8.24 1n02A1 GLY 66 HA2 0.01 0.05 0.35 -0.51 4.01 3.91 1n02A1 GLY 66 HA3 -0.00 0.02 0.52 -0.51 4.01 4.03 1n02A1 SER 67 H -0.02 0.16 0.26 -0.55 8.46 8.31 1n02A1 SER 67 HA 0.19 0.20 0.74 -0.75 4.49 4.87 1n02A1 SER 67 HB2 -0.14 -0.16 0.18 -0.04 3.95 3.78 1n02A1 SER 67 HB3 -0.31 0.02 0.07 -0.04 3.93 3.67 1n02A1 VAL 68 H 0.04 0.35 0.05 -0.55 8.24 8.14 1n02A1 VAL 68 HA 0.06 0.21 1.06 -0.75 4.13 4.71 1n02A1 VAL 68 HB 0.01 0.06 0.04 -0.04 2.12 2.19 1n02A1 VAL 68 HG13 -0.00 -0.01 -0.15 -0.04 0.97 0.77 1n02A1 VAL 68 HG23 0.02 -0.02 -0.06 -0.04 0.95 0.85 1n02A1 LEU 69 H -0.01 0.54 0.34 -0.55 8.37 8.70 1n02A1 LEU 69 HA -0.01 0.11 0.94 -0.75 4.35 4.63 1n02A1 LEU 69 HB2 -0.03 -0.03 -0.07 -0.04 1.64 1.48 1n02A1 LEU 69 HB3 -0.10 -0.01 0.13 -0.04 1.64 1.62 1n02A1 LEU 69 HG -0.21 -0.00 -0.33 -0.04 1.64 1.05 1n02A1 LEU 69 HD13 -0.05 0.05 -0.15 -0.04 0.93 0.73 1n02A1 LEU 69 HD23 -0.33 -0.02 -0.14 -0.04 0.89 0.35 1n02A1 THR 70 H -0.03 0.75 0.44 -0.55 8.28 8.90 1n02A1 THR 70 HA -0.07 0.27 1.09 -0.75 4.39 4.93 1n02A1 THR 70 HB -0.03 -0.01 0.06 -0.04 4.32 4.30 1n02A1 THR 70 HG23 -0.04 -0.00 -0.09 -0.04 1.22 1.05 1n02A1 SER 71 H -0.09 0.49 0.29 -0.55 8.46 8.61 1n02A1 SER 71 HA -0.07 0.23 0.71 -0.75 4.49 4.61 1n02A1 SER 71 HB2 -0.01 -0.03 -0.10 -0.04 3.95 3.77 1n02A1 SER 71 HB3 -0.13 -0.02 -0.14 -0.04 3.93 3.60 1n02A1 THR 72 H -0.18 0.40 0.08 -0.55 8.28 8.03 1n02A1 THR 72 HA -0.10 0.06 0.74 -0.75 4.39 4.34 1n02A1 THR 72 HB -0.88 0.11 0.15 -0.04 4.32 3.67 1n02A1 THR 72 HG23 -0.17 -0.03 -0.21 -0.04 1.22 0.77 1n02A1 CYS 73 H 0.01 0.87 0.28 -0.55 8.50 9.12 1n02A1 CYS 73 HA 0.15 0.24 1.10 -0.75 4.58 5.31 1n02A1 CYS 73 HB2 0.04 0.25 0.02 -0.04 2.97 3.23 1n02A1 CYS 73 HB3 0.09 -0.04 -0.11 -0.04 2.97 2.87 1n02A1 GLU 74 H 0.20 0.71 0.33 -0.55 8.60 9.29 1n02A1 GLU 74 HA 0.16 0.17 0.72 -0.75 4.29 4.59 1n02A1 GLU 74 HB2 0.27 0.02 0.19 -0.04 2.09 2.53 1n02A1 GLU 74 HB3 0.10 -0.08 0.11 -0.04 1.99 2.08 1n02A1 GLU 74 HG2 -0.07 0.06 0.09 -0.04 2.34 2.38 1n02A1 GLU 74 HG3 -0.17 -0.03 0.13 -0.04 2.34 2.22 1n02A1 ARG 75 H -0.02 0.31 -0.04 -0.55 8.46 8.17 1n02A1 ARG 75 HA 0.01 0.14 0.36 -0.75 4.34 4.10 1n02A1 ARG 75 HB2 -0.02 0.03 -0.18 -0.04 1.90 1.68 1n02A1 ARG 75 HB3 -0.00 0.01 -0.02 -0.04 1.80 1.74 1n02A1 ARG 75 HG2 0.02 0.11 -0.15 -0.04 1.67 1.60 1n02A1 ARG 75 HG3 0.01 -0.04 -0.25 -0.04 1.67 1.35 1n02A1 ARG 75 HD2 0.01 0.01 -0.15 -0.04 3.22 3.06 1n02A1 ARG 75 HD3 -0.01 0.03 -0.15 -0.04 3.22 3.06 1n02A1 THR 76 H 0.00 0.19 0.04 -0.55 8.28 7.96 1n02A1 THR 76 HA -0.00 0.09 0.32 -0.75 4.39 4.05 1n02A1 THR 76 HB -0.00 0.01 0.06 -0.04 4.32 4.36 1n02A1 THR 76 HG23 -0.00 0.02 -0.01 -0.04 1.22 1.19 1n02A1 ASN 77 H -0.01 0.04 -0.42 -0.55 8.53 7.59 1n02A1 ASN 77 HA -0.02 0.12 0.56 -0.75 4.76 4.68 1n02A1 ASN 77 HB2 -0.01 -0.04 0.02 -0.04 2.88 2.81 1n02A1 ASN 77 HB3 -0.02 0.05 0.11 -0.04 2.79 2.89 1n02A1 ASN 77 HD21 -0.01 0.02 0.01 -0.04 7.03 7.01 1n02A1 ASN 77 HD22 -0.01 -0.01 0.00 -0.04 7.74 7.68 1n02A1 GLY 78 H -0.04 0.51 -0.59 -0.55 8.43 7.76 1n02A1 GLY 78 HA2 -0.10 -0.02 0.37 -0.51 4.01 3.75 1n02A1 GLY 78 HA3 -0.07 0.13 0.65 -0.51 4.01 4.21 1n02A1 GLY 79 H -0.29 0.14 0.18 -0.55 8.43 7.91 1n02A1 GLY 79 HA2 -0.36 0.02 0.32 -0.51 4.01 3.47 1n02A1 GLY 79 HA3 -0.14 0.25 0.89 -0.51 4.01 4.50 1n02A1 TYR 80 H -0.01 0.22 0.18 -0.55 8.29 8.12 1n02A1 TYR 80 HA 0.09 0.21 0.85 -0.75 4.56 4.95 1n02A1 TYR 80 HB2 0.13 -0.01 0.02 -0.04 3.06 3.15 1n02A1 TYR 80 HB3 0.20 0.00 -0.10 -0.04 2.98 3.05 1n02A1 TYR 80 HD2 0.17 0.02 -0.09 -0.04 7.15 7.22 1n02A1 TYR 80 HE2 -0.02 0.02 -0.06 -0.04 6.85 6.75 1n02A1 ASN 81 H 0.16 0.71 0.20 -0.55 8.53 9.05 1n02A1 ASN 81 HA 0.05 0.04 0.70 -0.75 4.76 4.80 1n02A1 ASN 81 HB2 0.04 -0.01 -0.25 -0.04 2.88 2.62 1n02A1 ASN 81 HB3 0.03 0.08 0.02 -0.04 2.79 2.88 1n02A1 ASN 81 HD21 0.01 -0.01 -0.07 -0.04 7.03 6.92 1n02A1 ASN 81 HD22 0.00 -0.02 -0.02 -0.04 7.74 7.66 1n02A1 THR 82 H -0.00 0.14 0.19 -0.55 8.28 8.05 1n02A1 THR 82 HA -0.05 0.20 1.19 -0.75 4.39 4.98 1n02A1 THR 82 HB -0.08 -0.08 -0.13 -0.04 4.32 3.99 1n02A1 THR 82 HG23 -0.03 -0.01 0.06 -0.04 1.22 1.20 1n02A1 SER 83 H -0.06 0.43 0.42 -0.55 8.46 8.69 1n02A1 SER 83 HA -0.04 0.18 1.00 -0.75 4.49 4.87 1n02A1 SER 83 HB2 -0.07 0.01 0.19 -0.04 3.95 4.04 1n02A1 SER 83 HB3 -0.05 0.21 0.07 -0.04 3.93 4.12 1n02A1 SER 84 H -0.06 0.19 0.25 -0.55 8.46 8.29 1n02A1 SER 84 HA -0.08 0.45 1.16 -0.75 4.49 5.26 1n02A1 SER 84 HB2 -0.03 -0.03 -0.01 -0.04 3.95 3.85 1n02A1 SER 84 HB3 -0.04 0.00 0.01 -0.04 3.93 3.86 1n02A1 ILE 85 H -0.08 0.39 0.30 -0.55 8.25 8.31 1n02A1 ILE 85 HA -0.06 0.16 0.81 -0.75 4.18 4.33 1n02A1 ILE 85 HB -0.28 0.14 -0.17 -0.04 1.89 1.53 1n02A1 ILE 85 HG12 -0.17 -0.01 -0.27 -0.04 1.49 1.00 1n02A1 ILE 85 HG13 -0.26 0.03 0.09 -0.04 1.21 1.04 1n02A1 ILE 85 HG23 -0.28 0.00 -0.06 -0.04 0.93 0.55 1n02A1 ILE 85 HD13 -1.71 -0.00 -0.18 -0.04 0.88 -1.05 1n02A1 ASP 86 H 0.10 0.24 0.16 -0.55 8.40 8.35 1n02A1 ASP 86 HA 0.11 0.15 0.88 -0.75 4.63 5.01 1n02A1 ASP 86 HB2 0.07 0.06 0.05 -0.04 2.71 2.84 1n02A1 ASP 86 HB3 0.13 0.05 0.17 -0.04 2.70 3.02 1n02A1 LEU 87 H 0.23 0.58 0.31 -0.55 8.37 8.95 1n02A1 LEU 87 HA 0.49 0.19 0.82 -0.75 4.35 5.10 1n02A1 LEU 87 HB2 0.32 0.06 0.03 -0.04 1.64 2.01 1n02A1 LEU 87 HB3 0.30 -0.04 0.11 -0.04 1.64 1.97 1n02A1 LEU 87 HG 0.19 0.07 -0.03 -0.04 1.64 1.83 1n02A1 LEU 87 HD13 0.10 0.00 -0.10 -0.04 0.93 0.89 1n02A1 LEU 87 HD23 0.38 0.00 -0.22 -0.04 0.89 1.02 1n02A1 ASN 88 H 0.19 0.14 -0.01 -0.55 8.53 8.31 1n02A1 ASN 88 HA 0.18 -0.08 0.41 -0.75 4.76 4.51 1n02A1 ASN 88 HB2 -0.06 -0.00 0.14 -0.04 2.88 2.92 1n02A1 ASN 88 HB3 0.01 0.10 -0.00 -0.04 2.79 2.85 1n02A1 ASN 88 HD21 -0.07 0.04 0.00 -0.04 7.03 6.96 1n02A1 ASN 88 HD22 -0.04 0.10 -0.08 -0.04 7.74 7.67 1n02A1 SER 89 H 0.06 0.00 -0.66 -0.55 8.46 7.32 1n02A1 SER 89 HA -0.05 0.03 0.51 -0.75 4.49 4.23 1n02A1 SER 89 HB2 -0.13 -0.03 0.02 -0.04 3.95 3.77 1n02A1 SER 89 HB3 -0.16 0.13 -0.04 -0.04 3.93 3.81 1n02A1 VAL 90 H -0.13 -0.05 -0.00 -0.55 8.24 7.52 1n02A1 VAL 90 HA -0.58 0.18 0.54 -0.75 4.13 3.52 1n02A1 VAL 90 HB -1.05 0.00 0.02 -0.04 2.12 1.05 1n02A1 VAL 90 HG13 -1.17 -0.00 0.04 -0.04 0.97 -0.20 1n02A1 VAL 90 HG23 0.19 -0.01 0.04 -0.04 0.95 1.13 1n02A1 ILE 91 H -0.02 0.37 0.05 -0.55 8.25 8.11 1n02A1 ILE 91 HA -0.15 0.29 0.65 -0.75 4.18 4.22 1n02A1 ILE 91 HB -0.56 -0.07 -0.05 -0.04 1.89 1.16 1n02A1 ILE 91 HG12 -0.22 -0.02 -0.17 -0.04 1.49 1.04 1n02A1 ILE 91 HG13 -0.08 0.02 -0.22 -0.04 1.21 0.90 1n02A1 ILE 91 HG23 -0.47 -0.05 -0.17 -0.04 0.93 0.20 1n02A1 ILE 91 HD13 -0.09 -0.01 -0.10 -0.04 0.88 0.63 1n02A1 GLU 92 H -0.05 0.34 0.40 -0.55 8.60 8.73 1n02A1 GLU 92 HA 0.10 0.13 0.53 -0.75 4.29 4.29 1n02A1 GLU 92 HB2 -0.03 0.13 -0.20 -0.04 2.09 1.94 1n02A1 GLU 92 HB3 -0.01 -0.08 -0.07 -0.04 1.99 1.79 1n02A1 GLU 92 HG2 0.01 -0.02 -0.13 -0.04 2.34 2.16 1n02A1 GLU 92 HG3 0.01 0.14 0.00 -0.04 2.34 2.45 1n02A1 ASN 93 H 0.06 0.32 -0.05 -0.55 8.53 8.31 1n02A1 ASN 93 HA 0.05 0.22 0.78 -0.75 4.76 5.05 1n02A1 ASN 93 HB2 0.11 -0.02 -0.09 -0.04 2.88 2.84 1n02A1 ASN 93 HB3 0.04 0.09 0.16 -0.04 2.79 3.04 1n02A1 ASN 93 HD21 0.00 -0.01 0.02 -0.04 7.03 7.01 1n02A1 ASN 93 HD22 -0.03 0.36 -0.07 -0.04 7.74 7.96 1n02A1 VAL 94 H 0.02 0.99 0.18 -0.55 8.24 8.87 1n02A1 VAL 94 HA 0.00 0.16 0.82 -0.75 4.13 4.35 1n02A1 VAL 94 HB 0.01 0.04 0.11 -0.04 2.12 2.24 1n02A1 VAL 94 HG13 0.00 0.01 -0.11 -0.04 0.97 0.83 1n02A1 VAL 94 HG23 0.00 0.02 -0.16 -0.04 0.95 0.77 1n02A1 ASP 95 H -0.01 0.29 0.09 -0.55 8.40 8.23 1n02A1 ASP 95 HA -0.02 -0.07 0.35 -0.75 4.63 4.14 1n02A1 ASP 95 HB2 -0.01 -0.01 -0.08 -0.04 2.71 2.58 1n02A1 ASP 95 HB3 -0.00 0.19 0.03 -0.04 2.70 2.88 1n02A1 GLY 96 H -0.01 0.04 -0.57 -0.55 8.43 7.35 1n02A1 GLY 96 HA2 0.00 0.06 -0.04 -0.51 4.01 3.53 1n02A1 GLY 96 HA3 -0.00 0.14 0.56 -0.51 4.01 4.19 1n02A1 SER 97 H 0.01 -0.02 -0.32 -0.55 8.46 7.59 1n02A1 SER 97 HA 0.02 0.10 0.75 -0.75 4.49 4.60 1n02A1 SER 97 HB2 0.01 0.23 -0.06 -0.04 3.95 4.09 1n02A1 SER 97 HB3 0.02 0.01 -0.11 -0.04 3.93 3.80 1n02A1 LEU 98 H 0.01 0.11 0.03 -0.55 8.37 7.97 1n02A1 LEU 98 HA -0.02 0.37 0.62 -0.75 4.35 4.57 1n02A1 LEU 98 HB2 -0.03 0.02 -0.12 -0.04 1.64 1.46 1n02A1 LEU 98 HB3 -0.15 -0.03 -0.10 -0.04 1.64 1.32 1n02A1 LEU 98 HG -0.00 -0.03 -0.23 -0.04 1.64 1.34 1n02A1 LEU 98 HD13 -0.10 -0.01 -0.22 -0.04 0.93 0.55 1n02A1 LEU 98 HD23 -0.01 0.00 -0.30 -0.04 0.89 0.54 1n02A1 LYS 99 H -0.02 0.62 0.43 -0.55 8.42 8.90 1n02A1 LYS 99 HA 0.04 0.19 0.93 -0.75 4.32 4.73 1n02A1 LYS 99 HB2 -0.00 -0.03 -0.01 -0.04 1.87 1.79 1n02A1 LYS 99 HB3 0.01 0.02 -0.13 -0.04 1.79 1.65 1n02A1 LYS 99 HG2 0.03 0.09 -0.17 -0.04 1.46 1.37 1n02A1 LYS 99 HG3 0.01 0.03 -0.19 -0.04 1.46 1.27 1n02A1 LYS 99 HD2 0.01 -0.02 -0.09 -0.04 1.69 1.55 1n02A1 LYS 99 HD3 0.03 0.01 -0.06 -0.04 1.68 1.62 1n02A1 LYS 99 HE2 0.02 0.03 -0.08 -0.04 2.99 2.91 1n02A1 LYS 99 HE3 0.01 -0.02 -0.06 -0.04 2.99 2.88 1n02A1 TYR 100 H 0.11 0.18 0.06 -0.55 8.29 8.09 1n02A1 TYR 100 HA -0.19 0.28 0.65 -0.75 4.56 4.54 1n02A1 TYR 100 HB2 -0.55 -0.07 0.04 -0.04 3.06 2.44 1n02A1 TYR 100 HB3 -0.07 0.00 0.21 -0.04 2.98 3.08 1n02A1 TYR 100 HD2 -0.31 -0.04 -0.05 -0.04 7.15 6.70 1n02A1 TYR 100 HE2 -0.00 -0.03 -0.07 -0.04 6.85 6.71 1n02A1 GLU 101 H -0.19 0.46 0.02 -0.55 8.60 8.34 1n02A1 GLU 101 HA -0.21 0.08 0.22 -0.75 4.29 3.62 1n02A1 GLU 101 HB2 -0.01 0.07 -0.51 -0.04 2.09 1.59 1n02A1 GLU 101 HB3 -0.04 -0.05 -0.12 -0.04 1.99 1.74 1n02A1 GLU 101 HG2 -0.07 0.01 0.07 -0.04 2.34 2.31 1n02A1 GLU 101 HG3 -0.01 0.03 0.08 -0.04 2.34 2.40