============================================================================= 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 13.580 -3.870 -8.590 -99.200 -91.000 PHE 31 1.000 19.632 -14.727 -3.424 -99.200 -91.000 HIS 41 0.900 7.071 -2.510 -17.708 -99.200 -91.000 TRP 51 1.040 7.263 3.810 -14.071 -99.200 -91.000 TRP6 51 1.020 7.598 4.949 -12.034 -99.200 -91.000 PHE 56 1.000 15.039 4.542 -20.761 -99.200 -91.000 TYR 61 0.840 23.769 11.230 -24.215 -99.200 -91.000 TYR 81 0.840 22.740 15.606 -25.839 -99.200 -91.000 TYR 101 0.840 4.269 -1.384 -14.249 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n02A5 GLY -1 HA2 -0.02 -0.04 0.20 -0.51 4.01 3.63 1n02A5 GLY -1 HA3 -0.02 -0.08 0.17 -0.51 4.01 3.57 1n02A5 LEU 1 H -0.03 0.09 0.09 -0.55 8.37 7.97 1n02A5 LEU 1 HA -0.06 0.15 0.83 -0.75 4.35 4.51 1n02A5 LEU 1 HB2 -0.04 -0.05 0.06 -0.04 1.64 1.56 1n02A5 LEU 1 HB3 -0.04 0.05 -0.01 -0.04 1.64 1.60 1n02A5 LEU 1 HG -0.08 -0.02 0.18 -0.04 1.64 1.68 1n02A5 LEU 1 HD13 -0.07 0.00 0.03 -0.04 0.93 0.84 1n02A5 LEU 1 HD23 -0.04 -0.02 0.01 -0.04 0.89 0.80 1n02A5 GLY 2 H -0.08 0.12 0.22 -0.55 8.43 8.14 1n02A5 GLY 2 HA2 -0.03 -0.07 0.39 -0.51 4.01 3.79 1n02A5 GLY 2 HA3 -0.05 0.30 0.29 -0.51 4.01 4.04 1n02A5 LYS 3 H 0.03 0.04 0.12 -0.55 8.42 8.05 1n02A5 LYS 3 HA -0.01 0.14 0.73 -0.75 4.32 4.43 1n02A5 LYS 3 HB2 -0.02 0.19 -0.23 -0.04 1.87 1.77 1n02A5 LYS 3 HB3 -0.02 -0.04 0.19 -0.04 1.79 1.88 1n02A5 LYS 3 HG2 -0.04 0.01 -0.01 -0.04 1.46 1.39 1n02A5 LYS 3 HG3 -0.07 -0.22 0.01 -0.04 1.46 1.14 1n02A5 LYS 3 HD2 -0.04 -0.11 -0.01 -0.04 1.69 1.48 1n02A5 LYS 3 HD3 -0.03 0.37 0.05 -0.04 1.68 2.03 1n02A5 LYS 3 HE2 -0.02 0.09 -0.12 -0.04 2.99 2.90 1n02A5 LYS 3 HE3 -0.03 -0.02 -0.04 -0.04 2.99 2.86 1n02A5 PHE 4 H 0.17 0.40 0.10 -0.55 8.34 8.45 1n02A5 PHE 4 HA -0.02 0.15 0.62 -0.75 4.62 4.62 1n02A5 PHE 4 HB2 -0.00 0.03 -0.33 -0.04 3.15 2.81 1n02A5 PHE 4 HB3 -0.02 0.09 -0.59 -0.04 3.06 2.50 1n02A5 PHE 4 HD2 0.00 0.22 -0.26 -0.04 7.28 7.21 1n02A5 PHE 4 HE2 0.03 -0.00 -0.38 -0.04 7.38 6.99 1n02A5 PHE 4 HZ 0.04 0.05 -0.10 -0.04 7.32 7.26 1n02A5 ILE 5 H -1.13 0.12 0.04 -0.55 8.25 6.73 1n02A5 ILE 5 HA -0.42 0.15 0.30 -0.75 4.18 3.46 1n02A5 ILE 5 HB -0.91 -0.04 0.02 -0.04 1.89 0.93 1n02A5 ILE 5 HG12 -0.17 -0.10 -0.04 -0.04 1.49 1.14 1n02A5 ILE 5 HG13 -0.16 0.14 0.01 -0.04 1.21 1.15 1n02A5 ILE 5 HG23 -0.27 -0.02 -0.04 -0.04 0.93 0.55 1n02A5 ILE 5 HD13 -0.13 0.03 -0.26 -0.04 0.88 0.48 1n02A5 GLU 6 H -0.17 -0.00 -0.65 -0.55 8.60 7.23 1n02A5 GLU 6 HA -0.06 0.11 0.45 -0.75 4.29 4.04 1n02A5 GLU 6 HB2 -0.06 -0.01 -0.06 -0.04 2.09 1.93 1n02A5 GLU 6 HB3 -0.04 0.07 -0.07 -0.04 1.99 1.92 1n02A5 GLU 6 HG2 -0.07 -0.09 -0.05 -0.04 2.34 2.09 1n02A5 GLU 6 HG3 -0.04 0.04 -0.01 -0.04 2.34 2.29 1n02A5 THR 7 H -0.04 0.18 -0.37 -0.55 8.28 7.51 1n02A5 THR 7 HA -0.01 0.20 0.88 -0.75 4.39 4.71 1n02A5 THR 7 HB -0.06 -0.03 0.15 -0.04 4.32 4.34 1n02A5 THR 7 HG23 -0.02 0.03 -0.09 -0.04 1.22 1.10 1n02A5 CYS 8 H -0.01 0.18 -0.04 -0.55 8.50 8.09 1n02A5 CYS 8 HA 0.09 0.16 1.11 -0.75 4.58 5.19 1n02A5 CYS 8 HB2 0.16 -0.12 -0.21 -0.04 2.97 2.75 1n02A5 CYS 8 HB3 0.17 0.08 -0.12 -0.04 2.97 3.05 1n02A5 ARG 9 H 0.17 0.69 0.31 -0.55 8.46 9.07 1n02A5 ARG 9 HA 0.07 0.18 0.86 -0.75 4.34 4.70 1n02A5 ARG 9 HB2 0.04 -0.09 0.10 -0.04 1.90 1.91 1n02A5 ARG 9 HB3 0.12 0.09 -0.11 -0.04 1.80 1.86 1n02A5 ARG 9 HG2 0.38 0.03 -0.10 -0.04 1.67 1.94 1n02A5 ARG 9 HG3 0.18 -0.00 -0.03 -0.04 1.67 1.78 1n02A5 ARG 9 HD2 -0.01 -0.01 -0.12 -0.04 3.22 3.04 1n02A5 ARG 9 HD3 -0.14 0.02 -0.06 -0.04 3.22 2.99 1n02A5 ASN 10 H 0.04 0.14 0.14 -0.55 8.53 8.31 1n02A5 ASN 10 HA 0.03 0.04 0.36 -0.75 4.76 4.44 1n02A5 ASN 10 HB2 0.03 0.04 0.12 -0.04 2.88 3.03 1n02A5 ASN 10 HB3 0.02 -0.01 0.01 -0.04 2.79 2.77 1n02A5 ASN 10 HD21 0.05 0.04 0.12 -0.04 7.03 7.20 1n02A5 ASN 10 HD22 0.06 -0.09 -0.04 -0.04 7.74 7.64 1n02A5 THR 11 H 0.05 -0.01 -0.05 -0.55 8.28 7.72 1n02A5 THR 11 HA 0.10 0.19 0.60 -0.75 4.39 4.53 1n02A5 THR 11 HB 0.15 0.09 -0.03 -0.04 4.32 4.49 1n02A5 THR 11 HG23 0.08 -0.04 -0.20 -0.04 1.22 1.02 1n02A5 GLN 12 H 0.07 0.47 0.33 -0.55 8.47 8.80 1n02A5 GLN 12 HA 0.04 0.13 0.61 -0.75 4.36 4.40 1n02A5 GLN 12 HB2 0.03 -0.01 0.11 -0.04 2.15 2.24 1n02A5 GLN 12 HB3 0.03 0.08 -0.13 -0.04 2.02 1.96 1n02A5 GLN 12 HG2 0.05 0.24 -0.01 -0.04 2.40 2.63 1n02A5 GLN 12 HG3 0.04 -0.10 -0.18 -0.04 2.39 2.11 1n02A5 GLN 12 HE21 0.04 0.01 -0.11 -0.04 6.97 6.87 1n02A5 GLN 12 HE22 0.03 -0.05 -0.06 -0.04 7.69 7.56 1n02A5 LEU 13 H 0.03 0.16 0.23 -0.55 8.37 8.24 1n02A5 LEU 13 HA 0.05 0.17 0.98 -0.75 4.35 4.80 1n02A5 LEU 13 HB2 0.04 -0.12 -0.12 -0.04 1.64 1.40 1n02A5 LEU 13 HB3 0.03 0.03 0.08 -0.04 1.64 1.74 1n02A5 LEU 13 HG 0.07 0.20 -0.13 -0.04 1.64 1.73 1n02A5 LEU 13 HD13 0.10 -0.07 -0.33 -0.04 0.93 0.59 1n02A5 LEU 13 HD23 0.05 0.03 -0.28 -0.04 0.89 0.65 1n02A5 ALA 14 H 0.05 0.93 0.27 -0.55 8.40 9.10 1n02A5 ALA 14 HA 0.03 0.20 0.92 -0.75 4.34 4.73 1n02A5 ALA 14 HB3 0.03 -0.02 -0.10 -0.04 1.41 1.27 1n02A5 GLY 15 H 0.02 0.15 0.12 -0.55 8.43 8.18 1n02A5 GLY 15 HA2 0.01 0.08 0.33 -0.51 4.01 3.93 1n02A5 GLY 15 HA3 0.01 -0.04 0.41 -0.51 4.01 3.88 1n02A5 SER 16 H -0.00 0.07 0.19 -0.55 8.46 8.18 1n02A5 SER 16 HA 0.04 0.18 0.65 -0.75 4.49 4.61 1n02A5 SER 16 HB2 -0.06 -0.06 0.06 -0.04 3.95 3.86 1n02A5 SER 16 HB3 -0.00 0.09 0.09 -0.04 3.93 4.08 1n02A5 SER 17 H -0.03 0.01 0.05 -0.55 8.46 7.95 1n02A5 SER 17 HA 0.27 0.29 0.68 -0.75 4.49 4.98 1n02A5 SER 17 HB2 -0.40 -0.06 0.06 -0.04 3.95 3.51 1n02A5 SER 17 HB3 -1.02 0.07 -0.11 -0.04 3.93 2.83 1n02A5 GLU 18 H 0.06 0.54 0.02 -0.55 8.60 8.67 1n02A5 GLU 18 HA 0.06 -0.07 1.15 -0.75 4.29 4.68 1n02A5 GLU 18 HB2 0.03 0.19 -0.03 -0.04 2.09 2.24 1n02A5 GLU 18 HB3 0.03 0.05 -0.08 -0.04 1.99 1.95 1n02A5 GLU 18 HG2 0.02 0.07 -0.07 -0.04 2.34 2.32 1n02A5 GLU 18 HG3 0.02 -0.12 0.03 -0.04 2.34 2.23 1n02A5 LEU 19 H 0.05 0.63 0.37 -0.55 8.37 8.88 1n02A5 LEU 19 HA 0.05 0.25 1.13 -0.75 4.35 5.03 1n02A5 LEU 19 HB2 0.06 -0.02 -0.11 -0.04 1.64 1.54 1n02A5 LEU 19 HB3 0.03 0.01 0.13 -0.04 1.64 1.77 1n02A5 LEU 19 HG 0.02 -0.05 -0.36 -0.04 1.64 1.20 1n02A5 LEU 19 HD13 0.10 0.04 -0.09 -0.04 0.93 0.93 1n02A5 LEU 19 HD23 0.02 -0.02 -0.18 -0.04 0.89 0.67 1n02A5 ALA 20 H 0.05 0.61 0.30 -0.55 8.40 8.80 1n02A5 ALA 20 HA 0.03 0.11 1.22 -0.75 4.34 4.95 1n02A5 ALA 20 HB3 0.03 -0.01 -0.01 -0.04 1.41 1.38 1n02A5 ALA 21 H 0.05 0.88 0.47 -0.55 8.40 9.26 1n02A5 ALA 21 HA 0.08 0.32 0.63 -0.75 4.34 4.61 1n02A5 ALA 21 HB3 0.13 0.00 -0.21 -0.04 1.41 1.30 1n02A5 GLU 22 H 0.11 0.58 0.22 -0.55 8.60 8.96 1n02A5 GLU 22 HA 0.09 0.21 1.06 -0.75 4.29 4.90 1n02A5 GLU 22 HB2 0.17 -0.04 0.00 -0.04 2.09 2.18 1n02A5 GLU 22 HB3 0.18 -0.00 -0.22 -0.04 1.99 1.91 1n02A5 GLU 22 HG2 0.07 -0.04 -0.32 -0.04 2.34 2.02 1n02A5 GLU 22 HG3 0.07 0.02 -0.11 -0.04 2.34 2.27 1n02A5 CYS 23 H 0.06 0.73 0.26 -0.55 8.50 8.99 1n02A5 CYS 23 HA 0.01 0.21 1.02 -0.75 4.58 5.06 1n02A5 CYS 23 HB2 0.01 -0.05 -0.19 -0.04 2.97 2.71 1n02A5 CYS 23 HB3 -0.00 0.05 -0.16 -0.04 2.97 2.82 1n02A5 LYS 24 H -0.37 0.44 0.18 -0.55 8.42 8.11 1n02A5 LYS 24 HA -0.55 0.14 0.42 -0.75 4.32 3.58 1n02A5 LYS 24 HB2 -0.56 -0.03 -0.12 -0.04 1.87 1.12 1n02A5 LYS 24 HB3 -1.79 -0.02 -0.02 -0.04 1.79 -0.07 1n02A5 LYS 24 HG2 -0.33 0.23 0.16 -0.04 1.46 1.48 1n02A5 LYS 24 HG3 -0.23 -0.09 0.08 -0.04 1.46 1.18 1n02A5 LYS 24 HD2 -0.12 -0.02 -0.04 -0.04 1.69 1.47 1n02A5 LYS 24 HD3 -0.20 -0.03 -0.06 -0.04 1.68 1.35 1n02A5 LYS 24 HE2 -0.09 0.01 0.01 -0.04 2.99 2.88 1n02A5 LYS 24 HE3 -0.05 0.01 0.04 -0.04 2.99 2.94 1n02A5 THR 25 H -0.16 0.80 0.34 -0.55 8.28 8.72 1n02A5 THR 25 HA -0.07 0.05 0.42 -0.75 4.39 4.04 1n02A5 THR 25 HB -0.03 -0.10 0.14 -0.04 4.32 4.29 1n02A5 THR 25 HG23 -0.03 0.10 -0.07 -0.04 1.22 1.18 1n02A5 ARG 26 H -0.03 0.17 0.16 -0.55 8.46 8.21 1n02A5 ARG 26 HA -0.03 0.16 0.45 -0.75 4.34 4.16 1n02A5 ARG 26 HB2 -0.02 0.00 0.09 -0.04 1.90 1.93 1n02A5 ARG 26 HB3 -0.02 0.07 0.10 -0.04 1.80 1.91 1n02A5 ARG 26 HG2 -0.02 -0.12 0.15 -0.04 1.67 1.64 1n02A5 ARG 26 HG3 -0.01 0.04 0.09 -0.04 1.67 1.75 1n02A5 ARG 26 HD2 -0.01 0.03 0.05 -0.04 3.22 3.24 1n02A5 ARG 26 HD3 -0.02 0.04 0.07 -0.04 3.22 3.27 1n02A5 ALA 27 H -0.02 0.02 -0.26 -0.55 8.40 7.59 1n02A5 ALA 27 HA -0.01 0.18 0.50 -0.75 4.34 4.26 1n02A5 ALA 27 HB3 -0.00 0.01 0.04 -0.04 1.41 1.42 1n02A5 GLN 28 H -0.04 0.36 -0.73 -0.55 8.47 7.51 1n02A5 GLN 28 HA -0.06 0.08 0.20 -0.75 4.36 3.81 1n02A5 GLN 28 HB2 0.02 0.18 0.23 -0.04 2.15 2.54 1n02A5 GLN 28 HB3 0.03 -0.05 0.14 -0.04 2.02 2.11 1n02A5 GLN 28 HG2 -0.01 0.01 -0.07 -0.04 2.40 2.29 1n02A5 GLN 28 HG3 -0.00 -0.02 -0.54 -0.04 2.39 1.78 1n02A5 GLN 28 HE21 0.01 0.09 -0.11 -0.04 6.97 6.92 1n02A5 GLN 28 HE22 0.01 -0.05 -0.03 -0.04 7.69 7.59 1n02A5 GLN 29 H -0.05 -0.00 -0.17 -0.55 8.47 7.70 1n02A5 GLN 29 HA 0.13 0.23 0.86 -0.75 4.36 4.83 1n02A5 GLN 29 HB2 0.01 -0.10 -0.04 -0.04 2.15 1.98 1n02A5 GLN 29 HB3 0.05 0.07 -0.05 -0.04 2.02 2.06 1n02A5 GLN 29 HG2 0.04 0.07 -0.13 -0.04 2.40 2.34 1n02A5 GLN 29 HG3 0.02 0.09 -0.58 -0.04 2.39 1.89 1n02A5 GLN 29 HE21 0.02 0.05 -0.05 -0.04 6.97 6.95 1n02A5 GLN 29 HE22 0.02 -0.02 -0.03 -0.04 7.69 7.61 1n02A5 PHE 30 H 0.35 0.20 0.09 -0.55 8.34 8.42 1n02A5 PHE 30 HA 0.02 0.12 0.54 -0.75 4.62 4.55 1n02A5 PHE 30 HB2 0.01 0.00 0.08 -0.04 3.15 3.20 1n02A5 PHE 30 HB3 0.01 0.01 -0.18 -0.04 3.06 2.86 1n02A5 PHE 30 HD2 0.01 -0.02 -0.16 -0.04 7.28 7.07 1n02A5 PHE 30 HE2 0.01 0.05 -0.12 -0.04 7.38 7.28 1n02A5 PHE 30 HZ 0.00 0.04 -0.08 -0.04 7.32 7.25 1n02A5 VAL 31 H 0.04 0.48 0.15 -0.55 8.24 8.36 1n02A5 VAL 31 HA 0.07 0.13 0.90 -0.75 4.13 4.48 1n02A5 VAL 31 HB 0.03 0.05 0.10 -0.04 2.12 2.26 1n02A5 VAL 31 HG13 0.03 0.01 -0.17 -0.04 0.97 0.80 1n02A5 VAL 31 HG23 0.01 0.10 0.10 -0.04 0.95 1.11 1n02A5 SER 32 H 0.05 0.10 0.17 -0.55 8.46 8.23 1n02A5 SER 32 HA 0.06 0.06 0.62 -0.75 4.49 4.47 1n02A5 SER 32 HB2 0.04 -0.03 0.10 -0.04 3.95 4.03 1n02A5 SER 32 HB3 0.03 -0.01 0.10 -0.04 3.93 4.01 1n02A5 THR 33 H 0.05 0.84 0.57 -0.55 8.28 9.18 1n02A5 THR 33 HA 0.02 0.11 0.81 -0.75 4.39 4.58 1n02A5 THR 33 HB 0.02 0.47 0.05 -0.04 4.32 4.82 1n02A5 THR 33 HG23 0.04 -0.03 -0.22 -0.04 1.22 0.97 1n02A5 LYS 34 H 0.01 0.24 0.29 -0.55 8.42 8.41 1n02A5 LYS 34 HA 0.01 0.17 1.05 -0.75 4.32 4.80 1n02A5 LYS 34 HB2 0.02 0.01 -0.20 -0.04 1.87 1.66 1n02A5 LYS 34 HB3 0.02 -0.02 -0.04 -0.04 1.79 1.71 1n02A5 LYS 34 HG2 0.02 -0.00 -0.09 -0.04 1.46 1.35 1n02A5 LYS 34 HG3 0.03 -0.01 -0.15 -0.04 1.46 1.28 1n02A5 LYS 34 HD2 0.02 -0.06 -0.20 -0.04 1.69 1.42 1n02A5 LYS 34 HD3 0.02 0.03 -0.12 -0.04 1.68 1.57 1n02A5 LYS 34 HE2 0.02 0.03 -0.12 -0.04 2.99 2.88 1n02A5 LYS 34 HE3 0.02 -0.06 -0.20 -0.04 2.99 2.71 1n02A5 ILE 35 H 0.01 0.96 0.40 -0.55 8.25 9.07 1n02A5 ILE 35 HA 0.03 0.18 0.89 -0.75 4.18 4.52 1n02A5 ILE 35 HB -0.10 0.01 -0.16 -0.04 1.89 1.59 1n02A5 ILE 35 HG12 -0.07 -0.05 -0.20 -0.04 1.49 1.12 1n02A5 ILE 35 HG13 0.08 0.03 -0.17 -0.04 1.21 1.12 1n02A5 ILE 35 HG23 -0.10 0.05 -0.01 -0.04 0.93 0.83 1n02A5 ILE 35 HD13 -0.06 0.00 -0.21 -0.04 0.88 0.57 1n02A5 ASN 36 H 0.10 0.24 0.14 -0.55 8.53 8.45 1n02A5 ASN 36 HA 0.06 0.03 0.85 -0.75 4.76 4.95 1n02A5 ASN 36 HB2 0.03 0.08 0.10 -0.04 2.88 3.05 1n02A5 ASN 36 HB3 0.04 0.02 0.16 -0.04 2.79 2.98 1n02A5 ASN 36 HD21 -0.01 0.08 0.00 -0.04 7.03 7.06 1n02A5 ASN 36 HD22 -0.02 0.02 -0.02 -0.04 7.74 7.68 1n02A5 LEU 37 H 0.10 0.38 0.48 -0.55 8.37 8.78 1n02A5 LEU 37 HA 0.25 0.07 0.72 -0.75 4.35 4.64 1n02A5 LEU 37 HB2 0.31 0.22 0.02 -0.04 1.64 2.15 1n02A5 LEU 37 HB3 0.33 -0.05 0.09 -0.04 1.64 1.97 1n02A5 LEU 37 HG 0.14 -0.03 -0.18 -0.04 1.64 1.53 1n02A5 LEU 37 HD13 0.11 0.14 -0.14 -0.04 0.93 0.99 1n02A5 LEU 37 HD23 0.10 0.00 -0.14 -0.04 0.89 0.81 1n02A5 ASP 38 H 0.00 0.12 0.04 -0.55 8.40 8.01 1n02A5 ASP 38 HA -0.29 0.02 0.47 -0.75 4.63 4.06 1n02A5 ASP 38 HB2 -0.17 0.00 0.07 -0.04 2.71 2.57 1n02A5 ASP 38 HB3 -0.12 -0.05 0.10 -0.04 2.70 2.58 1n02A5 ASP 39 H -0.04 0.03 -0.30 -0.55 8.40 7.54 1n02A5 ASP 39 HA -0.07 0.16 0.55 -0.75 4.63 4.52 1n02A5 ASP 39 HB2 -0.23 0.04 -0.09 -0.04 2.71 2.40 1n02A5 ASP 39 HB3 -0.12 0.04 0.04 -0.04 2.70 2.62 1n02A5 HIS 40 H 0.09 -0.08 -0.52 -0.55 8.41 7.36 1n02A5 HIS 40 HA 0.03 0.14 0.70 -0.75 4.63 4.74 1n02A5 HIS 40 HB2 0.13 0.00 0.26 -0.04 3.26 3.61 1n02A5 HIS 40 HB3 0.31 -0.04 -0.01 -0.04 3.20 3.41 1n02A5 HIS 40 HD2 -0.52 0.02 -0.02 -0.04 6.97 6.42 1n02A5 HIS 40 HE1 0.00 -0.02 0.00 -0.04 7.75 7.69 1n02A5 ILE 41 H 0.29 0.11 0.27 -0.55 8.25 8.37 1n02A5 ILE 41 HA 0.06 0.05 0.69 -0.75 4.18 4.23 1n02A5 ILE 41 HB 0.46 -0.02 0.07 -0.04 1.89 2.35 1n02A5 ILE 41 HG12 0.24 -0.10 0.10 -0.04 1.49 1.70 1n02A5 ILE 41 HG13 0.03 -0.03 -0.04 -0.04 1.21 1.13 1n02A5 ILE 41 HG23 -0.21 0.02 -0.04 -0.04 0.93 0.65 1n02A5 ILE 41 HD13 -0.02 -0.00 -0.17 -0.04 0.88 0.65 1n02A5 ALA 42 H 0.03 0.66 0.48 -0.55 8.40 9.03 1n02A5 ALA 42 HA 0.17 0.16 0.90 -0.75 4.34 4.82 1n02A5 ALA 42 HB3 0.07 0.05 -0.05 -0.04 1.41 1.44 1n02A5 ASN 43 H 0.10 0.21 -0.02 -0.55 8.53 8.27 1n02A5 ASN 43 HA 0.04 0.27 0.83 -0.75 4.76 5.14 1n02A5 ASN 43 HB2 0.19 -0.04 -0.00 -0.04 2.88 2.98 1n02A5 ASN 43 HB3 0.10 0.03 0.16 -0.04 2.79 3.03 1n02A5 ASN 43 HD21 0.06 0.04 -0.03 -0.04 7.03 7.06 1n02A5 ASN 43 HD22 0.06 0.16 -0.05 -0.04 7.74 7.88 1n02A5 ILE 44 H 0.00 0.91 0.14 -0.55 8.25 8.75 1n02A5 ILE 44 HA 0.03 0.17 0.89 -0.75 4.18 4.51 1n02A5 ILE 44 HB 0.00 0.05 0.11 -0.04 1.89 2.01 1n02A5 ILE 44 HG12 0.02 -0.05 -0.36 -0.04 1.49 1.06 1n02A5 ILE 44 HG13 0.03 0.02 -0.15 -0.04 1.21 1.07 1n02A5 ILE 44 HG23 0.02 0.00 -0.08 -0.04 0.93 0.84 1n02A5 ILE 44 HD13 0.04 0.01 -0.21 -0.04 0.88 0.68 1n02A5 ASP 45 H 0.03 0.28 0.00 -0.55 8.40 8.16 1n02A5 ASP 45 HA 0.02 0.00 0.35 -0.75 4.63 4.25 1n02A5 ASP 45 HB2 0.01 0.01 -0.09 -0.04 2.71 2.60 1n02A5 ASP 45 HB3 0.01 0.28 0.20 -0.04 2.70 3.15 1n02A5 GLY 46 H 0.03 0.05 -0.26 -0.55 8.43 7.71 1n02A5 GLY 46 HA2 0.04 0.01 -0.03 -0.51 4.01 3.52 1n02A5 GLY 46 HA3 0.03 0.12 0.25 -0.51 4.01 3.90 1n02A5 THR 47 H -0.00 0.12 -0.77 -0.55 8.28 7.08 1n02A5 THR 47 HA -0.06 0.16 0.86 -0.75 4.39 4.60 1n02A5 THR 47 HB -0.02 0.11 -0.01 -0.04 4.32 4.35 1n02A5 THR 47 HG23 -0.05 0.02 -0.08 -0.04 1.22 1.06 1n02A5 LEU 48 H -0.13 0.14 0.06 -0.55 8.37 7.89 1n02A5 LEU 48 HA -0.16 0.27 0.67 -0.75 4.35 4.37 1n02A5 LEU 48 HB2 -0.25 -0.02 0.02 -0.04 1.64 1.35 1n02A5 LEU 48 HB3 -0.35 -0.01 -0.05 -0.04 1.64 1.18 1n02A5 LEU 48 HG -0.23 -0.03 -0.10 -0.04 1.64 1.25 1n02A5 LEU 48 HD13 -0.28 -0.01 -0.12 -0.04 0.93 0.48 1n02A5 LEU 48 HD23 -0.63 0.02 -0.15 -0.04 0.89 0.09 1n02A5 LYS 49 H -0.12 0.64 0.37 -0.55 8.42 8.75 1n02A5 LYS 49 HA -0.28 0.14 0.80 -0.75 4.32 4.23 1n02A5 LYS 49 HB2 -0.00 -0.02 -0.13 -0.04 1.87 1.68 1n02A5 LYS 49 HB3 0.04 0.01 0.03 -0.04 1.79 1.83 1n02A5 LYS 49 HG2 -0.06 0.11 -0.26 -0.04 1.46 1.21 1n02A5 LYS 49 HG3 -0.04 0.04 -0.42 -0.04 1.46 1.00 1n02A5 LYS 49 HD2 0.02 -0.02 -0.08 -0.04 1.69 1.57 1n02A5 LYS 49 HD3 0.04 0.00 -0.04 -0.04 1.68 1.64 1n02A5 LYS 49 HE2 -0.01 0.00 -0.09 -0.04 2.99 2.85 1n02A5 LYS 49 HE3 0.00 0.05 -0.05 -0.04 2.99 2.95 1n02A5 TRP 50 H 0.20 0.14 0.13 -0.55 7.97 7.89 1n02A5 TRP 50 HA 0.11 0.13 0.74 -0.75 4.62 4.85 1n02A5 TRP 50 HB2 0.09 -0.03 0.18 -0.04 3.23 3.44 1n02A5 TRP 50 HB3 0.15 0.07 0.01 -0.04 3.23 3.41 1n02A5 TRP 50 HD1 0.23 0.09 -0.18 -0.04 7.22 7.32 1n02A5 TRP 50 HE1 0.11 -0.07 -0.07 -0.04 10.20 10.13 1n02A5 TRP 50 HE3 0.05 0.01 0.07 -0.04 7.59 7.68 1n02A5 TRP 50 HZ2 0.03 -0.10 0.03 -0.04 7.44 7.36 1n02A5 TRP 50 HZ3 0.02 0.02 0.05 -0.04 7.13 7.17 1n02A5 TRP 50 HH2 0.01 0.14 0.10 -0.04 7.19 7.40 1n02A5 GLN 51 H 0.21 0.60 0.29 -0.55 8.47 9.02 1n02A5 GLN 51 HA 0.12 0.06 0.42 -0.75 4.36 4.20 1n02A5 GLN 51 HB2 0.10 0.13 -0.15 -0.04 2.15 2.19 1n02A5 GLN 51 HB3 0.08 -0.09 -0.26 -0.04 2.02 1.71 1n02A5 GLN 51 HG2 0.04 0.04 -0.38 -0.04 2.40 2.06 1n02A5 GLN 51 HG3 0.05 0.00 -0.00 -0.04 2.39 2.40 1n02A5 GLN 51 HE21 0.05 0.04 -0.06 -0.04 6.97 6.96 1n02A5 GLN 51 HE22 0.04 -0.04 -0.09 -0.04 7.69 7.56 1n02A5 PRO 52 HA -0.03 0.45 0.43 -0.51 4.44 4.79 1n02A5 PRO 52 HB2 -0.03 -0.04 0.24 -0.04 2.28 2.41 1n02A5 PRO 52 HB3 -0.05 0.04 0.17 -0.04 2.02 2.13 1n02A5 PRO 52 HG2 0.00 -0.00 0.10 -0.04 2.03 2.10 1n02A5 PRO 52 HG3 -0.01 0.01 0.10 -0.04 2.03 2.09 1n02A5 PRO 52 HD2 0.04 0.07 0.15 -0.04 3.68 3.90 1n02A5 PRO 52 HD3 0.03 0.11 0.14 -0.04 3.65 3.89 1n02A5 SER 53 H 0.02 0.83 0.26 -0.55 8.46 9.03 1n02A5 SER 53 HA -0.02 -0.03 0.53 -0.75 4.49 4.22 1n02A5 SER 53 HB2 0.01 -0.07 -0.08 -0.04 3.95 3.77 1n02A5 SER 53 HB3 0.01 0.10 -0.07 -0.04 3.93 3.93 1n02A5 ASN 54 H -0.06 0.05 0.14 -0.55 8.53 8.12 1n02A5 ASN 54 HA -0.23 0.40 0.93 -0.75 4.76 5.10 1n02A5 ASN 54 HB2 -0.18 -0.08 0.15 -0.04 2.88 2.73 1n02A5 ASN 54 HB3 -0.31 -0.12 0.15 -0.04 2.79 2.47 1n02A5 ASN 54 HD21 -0.08 -0.02 0.07 -0.04 7.03 6.95 1n02A5 ASN 54 HD22 -0.06 0.04 0.00 -0.04 7.74 7.67 1n02A5 PHE 55 H -0.17 0.52 0.20 -0.55 8.34 8.33 1n02A5 PHE 55 HA -0.00 -0.00 0.29 -0.75 4.62 4.15 1n02A5 PHE 55 HB2 -0.02 0.00 -0.21 -0.04 3.15 2.88 1n02A5 PHE 55 HB3 -0.03 0.06 -0.52 -0.04 3.06 2.52 1n02A5 PHE 55 HD2 -0.02 0.07 -0.43 -0.04 7.28 6.86 1n02A5 PHE 55 HE2 -0.01 0.08 -0.12 -0.04 7.38 7.29 1n02A5 PHE 55 HZ -0.01 -0.04 -0.06 -0.04 7.32 7.17 1n02A5 SER 56 H -0.83 0.05 -0.53 -0.55 8.46 6.60 1n02A5 SER 56 HA 0.08 0.14 0.28 -0.75 4.49 4.23 1n02A5 SER 56 HB2 -0.08 0.06 0.03 -0.04 3.95 3.92 1n02A5 SER 56 HB3 -0.36 -0.04 -0.11 -0.04 3.93 3.38 1n02A5 GLN 57 H -0.04 0.48 -0.61 -0.55 8.47 7.74 1n02A5 GLN 57 HA -0.00 0.03 0.41 -0.75 4.36 4.04 1n02A5 GLN 57 HB2 0.01 0.01 0.07 -0.04 2.15 2.21 1n02A5 GLN 57 HB3 0.01 -0.01 0.06 -0.04 2.02 2.03 1n02A5 GLN 57 HG2 -0.05 -0.04 0.08 -0.04 2.40 2.35 1n02A5 GLN 57 HG3 -0.02 -0.02 0.06 -0.04 2.39 2.37 1n02A5 GLN 57 HE21 -0.00 0.01 0.03 -0.04 6.97 6.97 1n02A5 GLN 57 HE22 -0.01 -0.01 0.03 -0.04 7.69 7.66 1n02A5 THR 58 H 0.08 0.49 -0.06 -0.55 8.28 8.24 1n02A5 THR 58 HA 0.10 0.22 0.89 -0.75 4.39 4.84 1n02A5 THR 58 HB 0.11 -0.02 0.17 -0.04 4.32 4.54 1n02A5 THR 58 HG23 0.06 0.01 -0.14 -0.04 1.22 1.11 1n02A5 CYS 59 H 0.14 0.12 -0.02 -0.55 8.50 8.19 1n02A5 CYS 59 HA 0.15 0.24 1.17 -0.75 4.58 5.39 1n02A5 CYS 59 HB2 0.33 -0.14 -0.24 -0.04 2.97 2.89 1n02A5 CYS 59 HB3 0.06 0.14 -0.15 -0.04 2.97 2.97 1n02A5 TYR 60 H -0.16 0.63 0.30 -0.55 8.29 8.51 1n02A5 TYR 60 HA -0.00 0.11 0.77 -0.75 4.56 4.69 1n02A5 TYR 60 HB2 -0.07 -0.05 0.07 -0.04 3.06 2.97 1n02A5 TYR 60 HB3 -0.08 0.10 -0.15 -0.04 2.98 2.81 1n02A5 TYR 60 HD2 -0.14 0.01 -0.16 -0.04 7.15 6.82 1n02A5 TYR 60 HE2 -0.44 0.00 -0.12 -0.04 6.85 6.25 1n02A5 ASN 61 H 0.09 0.15 0.16 -0.55 8.53 8.39 1n02A5 ASN 61 HA 0.01 0.06 0.35 -0.75 4.76 4.43 1n02A5 ASN 61 HB2 -0.26 0.18 -0.01 -0.04 2.88 2.76 1n02A5 ASN 61 HB3 -0.07 0.01 0.20 -0.04 2.79 2.89 1n02A5 ASN 61 HD21 -0.02 0.01 -0.08 -0.04 7.03 6.91 1n02A5 ASN 61 HD22 0.16 0.01 -0.05 -0.04 7.74 7.81 1n02A5 SER 62 H 0.03 0.02 -0.04 -0.55 8.46 7.92 1n02A5 SER 62 HA -0.04 0.03 0.59 -0.75 4.49 4.31 1n02A5 SER 62 HB2 0.11 0.06 0.10 -0.04 3.95 4.17 1n02A5 SER 62 HB3 0.10 -0.03 -0.06 -0.04 3.93 3.90 1n02A5 ALA 63 H -0.05 0.87 0.51 -0.55 8.40 9.18 1n02A5 ALA 63 HA 0.00 0.08 0.82 -0.75 4.34 4.49 1n02A5 ALA 63 HB3 -0.02 0.02 -0.00 -0.04 1.41 1.36 1n02A5 ILE 64 H 0.01 0.19 0.21 -0.55 8.25 8.11 1n02A5 ILE 64 HA 0.00 0.13 1.07 -0.75 4.18 4.62 1n02A5 ILE 64 HB 0.04 -0.13 -0.20 -0.04 1.89 1.57 1n02A5 ILE 64 HG12 0.02 -0.01 -0.12 -0.04 1.49 1.34 1n02A5 ILE 64 HG13 0.03 -0.05 -0.56 -0.04 1.21 0.59 1n02A5 ILE 64 HG23 0.07 0.03 -0.46 -0.04 0.93 0.53 1n02A5 ILE 64 HD13 0.07 0.01 -0.26 -0.04 0.88 0.65 1n02A5 GLN 65 H 0.01 0.69 0.14 -0.55 8.47 8.77 1n02A5 GLN 65 HA 0.01 0.17 0.87 -0.75 4.36 4.66 1n02A5 GLN 65 HB2 -0.00 -0.03 0.12 -0.04 2.15 2.19 1n02A5 GLN 65 HB3 -0.00 0.01 0.04 -0.04 2.02 2.03 1n02A5 GLN 65 HG2 -0.00 0.15 -0.25 -0.04 2.40 2.25 1n02A5 GLN 65 HG3 -0.01 -0.05 -0.33 -0.04 2.39 1.96 1n02A5 GLN 65 HE21 -0.02 0.00 -0.12 -0.04 6.97 6.79 1n02A5 GLN 65 HE22 -0.01 0.01 -0.06 -0.04 7.69 7.58 1n02A5 GLY 66 H 0.02 0.25 0.06 -0.55 8.43 8.22 1n02A5 GLY 66 HA2 -0.00 0.05 0.35 -0.51 4.01 3.90 1n02A5 GLY 66 HA3 -0.01 0.02 0.51 -0.51 4.01 4.02 1n02A5 SER 67 H -0.03 0.17 0.25 -0.55 8.46 8.30 1n02A5 SER 67 HA 0.09 0.21 0.74 -0.75 4.49 4.77 1n02A5 SER 67 HB2 -0.17 -0.13 0.17 -0.04 3.95 3.78 1n02A5 SER 67 HB3 -0.25 0.04 0.07 -0.04 3.93 3.75 1n02A5 VAL 68 H 0.02 0.40 0.02 -0.55 8.24 8.13 1n02A5 VAL 68 HA 0.04 0.19 1.06 -0.75 4.13 4.67 1n02A5 VAL 68 HB -0.01 0.05 0.05 -0.04 2.12 2.18 1n02A5 VAL 68 HG13 -0.02 -0.01 -0.17 -0.04 0.97 0.72 1n02A5 VAL 68 HG23 0.00 -0.03 -0.04 -0.04 0.95 0.84 1n02A5 LEU 69 H -0.03 0.59 0.35 -0.55 8.37 8.74 1n02A5 LEU 69 HA -0.02 0.11 0.92 -0.75 4.35 4.60 1n02A5 LEU 69 HB2 -0.02 -0.03 -0.07 -0.04 1.64 1.48 1n02A5 LEU 69 HB3 -0.10 -0.01 0.13 -0.04 1.64 1.61 1n02A5 LEU 69 HG -0.27 -0.01 -0.32 -0.04 1.64 1.00 1n02A5 LEU 69 HD13 -0.09 0.02 -0.19 -0.04 0.93 0.63 1n02A5 LEU 69 HD23 -0.26 -0.02 -0.15 -0.04 0.89 0.42 1n02A5 THR 70 H -0.06 0.78 0.44 -0.55 8.28 8.89 1n02A5 THR 70 HA -0.10 0.27 1.08 -0.75 4.39 4.88 1n02A5 THR 70 HB -0.05 -0.02 0.04 -0.04 4.32 4.25 1n02A5 THR 70 HG23 -0.06 -0.00 -0.11 -0.04 1.22 1.01 1n02A5 SER 71 H -0.14 0.49 0.29 -0.55 8.46 8.54 1n02A5 SER 71 HA -0.13 0.24 0.69 -0.75 4.49 4.54 1n02A5 SER 71 HB2 -0.16 -0.02 -0.10 -0.04 3.95 3.62 1n02A5 SER 71 HB3 -0.31 -0.02 -0.16 -0.04 3.93 3.40 1n02A5 THR 72 H -0.24 0.40 0.06 -0.55 8.28 7.96 1n02A5 THR 72 HA -0.17 0.05 0.72 -0.75 4.39 4.23 1n02A5 THR 72 HB -1.08 0.09 0.16 -0.04 4.32 3.46 1n02A5 THR 72 HG23 -0.29 -0.03 -0.17 -0.04 1.22 0.69 1n02A5 CYS 73 H -0.04 0.71 0.16 -0.55 8.50 8.78 1n02A5 CYS 73 HA 0.08 0.19 0.99 -0.75 4.58 5.09 1n02A5 CYS 73 HB2 -0.00 0.36 0.06 -0.04 2.97 3.35 1n02A5 CYS 73 HB3 0.06 -0.07 -0.13 -0.04 2.97 2.78 1n02A5 GLU 74 H 0.19 0.43 0.17 -0.55 8.60 8.84 1n02A5 GLU 74 HA 0.29 0.19 0.73 -0.75 4.29 4.75 1n02A5 GLU 74 HB2 0.38 0.06 0.21 -0.04 2.09 2.70 1n02A5 GLU 74 HB3 0.16 -0.10 0.13 -0.04 1.99 2.13 1n02A5 GLU 74 HG2 0.04 0.06 0.11 -0.04 2.34 2.51 1n02A5 GLU 74 HG3 0.11 -0.06 0.12 -0.04 2.34 2.47 1n02A5 ARG 75 H 0.05 0.29 -0.07 -0.55 8.46 8.17 1n02A5 ARG 75 HA 0.03 0.15 0.32 -0.75 4.34 4.08 1n02A5 ARG 75 HB2 0.00 0.04 -0.17 -0.04 1.90 1.73 1n02A5 ARG 75 HB3 0.01 -0.00 -0.02 -0.04 1.80 1.74 1n02A5 ARG 75 HG2 0.03 0.11 -0.17 -0.04 1.67 1.60 1n02A5 ARG 75 HG3 0.03 -0.03 -0.24 -0.04 1.67 1.39 1n02A5 ARG 75 HD2 0.01 0.00 -0.11 -0.04 3.22 3.08 1n02A5 ARG 75 HD3 0.00 0.00 -0.11 -0.04 3.22 3.07 1n02A5 THR 76 H 0.02 0.19 0.06 -0.55 8.28 8.00 1n02A5 THR 76 HA 0.01 0.09 0.32 -0.75 4.39 4.06 1n02A5 THR 76 HB 0.01 0.02 0.05 -0.04 4.32 4.36 1n02A5 THR 76 HG23 0.01 0.02 0.01 -0.04 1.22 1.21 1n02A5 ASN 77 H -0.00 0.02 -0.53 -0.55 8.53 7.47 1n02A5 ASN 77 HA -0.01 0.12 0.54 -0.75 4.76 4.66 1n02A5 ASN 77 HB2 -0.01 -0.02 -0.01 -0.04 2.88 2.80 1n02A5 ASN 77 HB3 -0.01 0.04 0.11 -0.04 2.79 2.89 1n02A5 ASN 77 HD21 -0.00 0.02 -0.01 -0.04 7.03 7.00 1n02A5 ASN 77 HD22 -0.00 -0.01 -0.01 -0.04 7.74 7.68 1n02A5 GLY 78 H -0.02 0.58 -0.52 -0.55 8.43 7.92 1n02A5 GLY 78 HA2 -0.06 -0.03 0.37 -0.51 4.01 3.78 1n02A5 GLY 78 HA3 -0.06 0.12 0.61 -0.51 4.01 4.17 1n02A5 GLY 79 H -0.22 0.13 0.18 -0.55 8.43 7.97 1n02A5 GLY 79 HA2 -0.44 0.02 0.32 -0.51 4.01 3.40 1n02A5 GLY 79 HA3 -0.16 0.25 0.90 -0.51 4.01 4.50 1n02A5 TYR 80 H -0.07 0.22 0.18 -0.55 8.29 8.07 1n02A5 TYR 80 HA 0.09 0.20 0.82 -0.75 4.56 4.92 1n02A5 TYR 80 HB2 0.14 -0.01 0.00 -0.04 3.06 3.15 1n02A5 TYR 80 HB3 0.22 -0.00 -0.11 -0.04 2.98 3.04 1n02A5 TYR 80 HD2 0.16 0.04 -0.06 -0.04 7.15 7.24 1n02A5 TYR 80 HE2 -0.02 0.02 -0.04 -0.04 6.85 6.77 1n02A5 ASN 81 H 0.15 0.76 0.21 -0.55 8.53 9.10 1n02A5 ASN 81 HA 0.04 0.03 0.69 -0.75 4.76 4.77 1n02A5 ASN 81 HB2 0.03 -0.00 -0.24 -0.04 2.88 2.63 1n02A5 ASN 81 HB3 0.02 0.06 0.02 -0.04 2.79 2.85 1n02A5 ASN 81 HD21 0.02 0.06 0.12 -0.04 7.03 7.20 1n02A5 ASN 81 HD22 0.00 -0.02 0.05 -0.04 7.74 7.73 1n02A5 THR 82 H -0.02 0.14 0.18 -0.55 8.28 8.03 1n02A5 THR 82 HA -0.09 0.18 1.15 -0.75 4.39 4.88 1n02A5 THR 82 HB -0.12 -0.08 -0.11 -0.04 4.32 3.97 1n02A5 THR 82 HG23 -0.05 -0.01 0.07 -0.04 1.22 1.19 1n02A5 SER 83 H -0.10 0.40 0.41 -0.55 8.46 8.62 1n02A5 SER 83 HA -0.06 0.18 0.99 -0.75 4.49 4.84 1n02A5 SER 83 HB2 -0.09 -0.00 0.13 -0.04 3.95 3.95 1n02A5 SER 83 HB3 -0.06 0.10 0.06 -0.04 3.93 4.00 1n02A5 SER 84 H -0.07 0.19 0.24 -0.55 8.46 8.27 1n02A5 SER 84 HA -0.10 0.38 1.12 -0.75 4.49 5.14 1n02A5 SER 84 HB2 -0.05 -0.03 -0.04 -0.04 3.95 3.79 1n02A5 SER 84 HB3 -0.05 0.02 -0.04 -0.04 3.93 3.82 1n02A5 ILE 85 H -0.10 0.41 0.28 -0.55 8.25 8.30 1n02A5 ILE 85 HA -0.08 0.15 0.78 -0.75 4.18 4.27 1n02A5 ILE 85 HB -0.24 0.11 -0.20 -0.04 1.89 1.52 1n02A5 ILE 85 HG12 -0.19 -0.02 0.16 -0.04 1.49 1.40 1n02A5 ILE 85 HG13 -0.62 0.11 -0.04 -0.04 1.21 0.62 1n02A5 ILE 85 HG23 -0.28 0.00 -0.10 -0.04 0.93 0.51 1n02A5 ILE 85 HD13 -0.46 -0.01 -0.30 -0.04 0.88 0.08 1n02A5 ASP 86 H 0.03 0.24 0.16 -0.55 8.40 8.28 1n02A5 ASP 86 HA 0.07 0.15 0.90 -0.75 4.63 5.01 1n02A5 ASP 86 HB2 0.05 0.05 0.05 -0.04 2.71 2.81 1n02A5 ASP 86 HB3 0.11 0.04 0.16 -0.04 2.70 2.98 1n02A5 LEU 87 H 0.19 0.63 0.32 -0.55 8.37 8.97 1n02A5 LEU 87 HA 0.56 0.18 0.84 -0.75 4.35 5.18 1n02A5 LEU 87 HB2 0.30 0.08 0.01 -0.04 1.64 2.00 1n02A5 LEU 87 HB3 0.32 -0.07 0.11 -0.04 1.64 1.96 1n02A5 LEU 87 HG 0.13 0.03 -0.11 -0.04 1.64 1.66 1n02A5 LEU 87 HD13 0.11 0.01 -0.10 -0.04 0.93 0.90 1n02A5 LEU 87 HD23 0.26 0.01 -0.18 -0.04 0.89 0.94 1n02A5 ASN 88 H 0.19 0.14 -0.00 -0.55 8.53 8.30 1n02A5 ASN 88 HA 0.18 -0.08 0.34 -0.75 4.76 4.45 1n02A5 ASN 88 HB2 -0.08 -0.05 0.13 -0.04 2.88 2.84 1n02A5 ASN 88 HB3 0.02 0.06 0.01 -0.04 2.79 2.83 1n02A5 ASN 88 HD21 -0.37 -0.19 0.20 -0.04 7.03 6.63 1n02A5 ASN 88 HD22 -0.16 -0.03 0.07 -0.04 7.74 7.58 1n02A5 SER 89 H 0.10 -0.05 -0.72 -0.55 8.46 7.25 1n02A5 SER 89 HA -0.03 0.37 0.60 -0.75 4.49 4.68 1n02A5 SER 89 HB2 -0.05 -0.03 0.05 -0.04 3.95 3.88 1n02A5 SER 89 HB3 -0.15 0.01 -0.02 -0.04 3.93 3.73 1n02A5 VAL 90 H -0.07 0.08 0.01 -0.55 8.24 7.71 1n02A5 VAL 90 HA -0.61 0.00 0.58 -0.75 4.13 3.35 1n02A5 VAL 90 HB -0.91 -0.04 0.06 -0.04 2.12 1.20 1n02A5 VAL 90 HG13 -0.95 0.01 0.06 -0.04 0.97 0.05 1n02A5 VAL 90 HG23 0.15 0.05 0.04 -0.04 0.95 1.16 1n02A5 ILE 91 H -0.03 0.30 -0.01 -0.55 8.25 7.96 1n02A5 ILE 91 HA -0.18 0.28 0.47 -0.75 4.18 4.00 1n02A5 ILE 91 HB -0.89 -0.05 -0.08 -0.04 1.89 0.82 1n02A5 ILE 91 HG12 -0.30 -0.01 -0.17 -0.04 1.49 0.97 1n02A5 ILE 91 HG13 -0.18 -0.00 -0.24 -0.04 1.21 0.74 1n02A5 ILE 91 HG23 -0.53 -0.02 -0.18 -0.04 0.93 0.15 1n02A5 ILE 91 HD13 -0.07 0.01 -0.09 -0.04 0.88 0.69 1n02A5 GLU 92 H -0.08 0.24 0.34 -0.55 8.60 8.56 1n02A5 GLU 92 HA 0.11 0.03 0.60 -0.75 4.29 4.28 1n02A5 GLU 92 HB2 -0.03 0.14 -0.23 -0.04 2.09 1.92 1n02A5 GLU 92 HB3 -0.01 -0.01 -0.11 -0.04 1.99 1.81 1n02A5 GLU 92 HG2 0.00 0.02 -0.07 -0.04 2.34 2.25 1n02A5 GLU 92 HG3 0.02 -0.20 0.06 -0.04 2.34 2.18 1n02A5 ASN 93 H 0.04 0.24 0.00 -0.55 8.53 8.26 1n02A5 ASN 93 HA 0.03 0.21 0.77 -0.75 4.76 5.02 1n02A5 ASN 93 HB2 0.07 -0.01 -0.06 -0.04 2.88 2.84 1n02A5 ASN 93 HB3 0.01 0.07 0.18 -0.04 2.79 3.01 1n02A5 ASN 93 HD21 -0.04 -0.04 -0.02 -0.04 7.03 6.89 1n02A5 ASN 93 HD22 -0.09 0.63 -0.06 -0.04 7.74 8.17 1n02A5 VAL 94 H 0.00 0.92 0.17 -0.55 8.24 8.78 1n02A5 VAL 94 HA -0.01 0.16 0.83 -0.75 4.13 4.36 1n02A5 VAL 94 HB 0.00 0.04 0.13 -0.04 2.12 2.25 1n02A5 VAL 94 HG13 -0.00 0.01 -0.08 -0.04 0.97 0.85 1n02A5 VAL 94 HG23 -0.00 0.01 -0.15 -0.04 0.95 0.76 1n02A5 ASP 95 H -0.02 0.31 0.08 -0.55 8.40 8.22 1n02A5 ASP 95 HA -0.02 -0.11 0.37 -0.75 4.63 4.11 1n02A5 ASP 95 HB2 -0.01 -0.01 -0.09 -0.04 2.71 2.56 1n02A5 ASP 95 HB3 -0.01 0.20 0.07 -0.04 2.70 2.92 1n02A5 GLY 96 H -0.02 0.02 -0.58 -0.55 8.43 7.30 1n02A5 GLY 96 HA2 -0.03 0.07 -0.04 -0.51 4.01 3.50 1n02A5 GLY 96 HA3 -0.02 0.14 0.56 -0.51 4.01 4.18 1n02A5 SER 97 H -0.00 -0.04 -0.30 -0.55 8.46 7.57 1n02A5 SER 97 HA 0.01 0.12 0.81 -0.75 4.49 4.67 1n02A5 SER 97 HB2 0.00 0.09 -0.25 -0.04 3.95 3.76 1n02A5 SER 97 HB3 0.00 -0.01 -0.01 -0.04 3.93 3.87 1n02A5 LEU 98 H -0.01 0.12 0.07 -0.55 8.37 8.00 1n02A5 LEU 98 HA -0.05 0.34 0.60 -0.75 4.35 4.48 1n02A5 LEU 98 HB2 -0.06 0.12 -0.11 -0.04 1.64 1.55 1n02A5 LEU 98 HB3 -0.19 -0.05 -0.12 -0.04 1.64 1.23 1n02A5 LEU 98 HG -0.02 -0.03 -0.25 -0.04 1.64 1.30 1n02A5 LEU 98 HD13 -0.12 -0.01 -0.31 -0.04 0.93 0.44 1n02A5 LEU 98 HD23 -0.06 -0.01 -0.30 -0.04 0.89 0.48 1n02A5 LYS 99 H -0.04 0.50 0.41 -0.55 8.42 8.73 1n02A5 LYS 99 HA 0.02 0.15 0.96 -0.75 4.32 4.70 1n02A5 LYS 99 HB2 -0.01 -0.05 -0.01 -0.04 1.87 1.77 1n02A5 LYS 99 HB3 0.01 0.13 -0.08 -0.04 1.79 1.81 1n02A5 LYS 99 HG2 0.02 0.09 -0.20 -0.04 1.46 1.33 1n02A5 LYS 99 HG3 0.01 -0.01 -0.14 -0.04 1.46 1.27 1n02A5 LYS 99 HD2 0.02 0.03 -0.04 -0.04 1.69 1.66 1n02A5 LYS 99 HD3 0.03 -0.01 0.01 -0.04 1.68 1.68 1n02A5 LYS 99 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.89 1n02A5 LYS 99 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 1n02A5 TYR 100 H 0.12 0.13 0.14 -0.55 8.29 8.13 1n02A5 TYR 100 HA -0.17 0.25 0.55 -0.75 4.56 4.44 1n02A5 TYR 100 HB2 -0.43 -0.06 0.01 -0.04 3.06 2.54 1n02A5 TYR 100 HB3 0.03 0.01 0.07 -0.04 2.98 3.06 1n02A5 TYR 100 HD2 -0.35 -0.02 -0.24 -0.04 7.15 6.50 1n02A5 TYR 100 HE2 -0.15 0.01 -0.05 -0.04 6.85 6.63 1n02A5 GLU 101 H -0.82 0.29 0.22 -0.55 8.60 7.75 1n02A5 GLU 101 HA -0.06 0.06 0.29 -0.75 4.29 3.83 1n02A5 GLU 101 HB2 -0.06 0.11 -0.36 -0.04 2.09 1.75 1n02A5 GLU 101 HB3 -0.14 0.06 -0.07 -0.04 1.99 1.80 1n02A5 GLU 101 HG2 -0.05 -0.04 0.07 -0.04 2.34 2.28 1n02A5 GLU 101 HG3 -0.03 -0.02 -0.00 -0.04 2.34 2.24