============================================================================= 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 13.431 -3.871 -8.446 -99.200 -91.000 PHE 31 1.000 19.356 -14.507 -3.642 -99.200 -91.000 HIS 41 0.900 7.265 -2.528 -17.670 -99.200 -91.000 TRP 51 1.040 7.513 3.725 -14.217 -99.200 -91.000 TRP6 51 1.020 7.920 4.877 -12.202 -99.200 -91.000 PHE 56 1.000 15.096 4.688 -20.703 -99.200 -91.000 TYR 61 0.840 23.817 11.273 -24.167 -99.200 -91.000 TYR 81 0.840 22.655 15.764 -25.802 -99.200 -91.000 TYR 101 0.840 7.345 -1.949 -14.610 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n02A23 GLY -1 HA2 -0.02 -0.16 0.17 -0.51 4.01 3.50 1n02A23 GLY -1 HA3 -0.02 0.02 0.11 -0.51 4.01 3.61 1n02A23 LEU 1 H -0.03 0.02 0.06 -0.55 8.37 7.88 1n02A23 LEU 1 HA -0.05 0.09 0.44 -0.75 4.35 4.09 1n02A23 LEU 1 HB2 -0.04 -0.19 0.17 -0.04 1.64 1.54 1n02A23 LEU 1 HB3 -0.08 0.18 0.05 -0.04 1.64 1.75 1n02A23 LEU 1 HG -0.04 0.01 0.05 -0.04 1.64 1.62 1n02A23 LEU 1 HD13 -0.04 -0.03 0.02 -0.04 0.93 0.84 1n02A23 LEU 1 HD23 -0.07 0.01 0.01 -0.04 0.89 0.80 1n02A23 GLY 2 H -0.02 -0.14 -0.16 -0.55 8.43 7.56 1n02A23 GLY 2 HA2 -0.02 0.09 0.39 -0.51 4.01 3.96 1n02A23 GLY 2 HA3 -0.02 0.27 0.20 -0.51 4.01 3.95 1n02A23 LYS 3 H 0.02 0.48 0.28 -0.55 8.42 8.65 1n02A23 LYS 3 HA -0.04 -0.12 0.41 -0.75 4.32 3.81 1n02A23 LYS 3 HB2 -0.01 0.28 0.21 -0.04 1.87 2.31 1n02A23 LYS 3 HB3 -0.03 -0.07 0.13 -0.04 1.79 1.77 1n02A23 LYS 3 HG2 -0.02 -0.18 -0.21 -0.04 1.46 1.01 1n02A23 LYS 3 HG3 -0.02 0.09 -0.15 -0.04 1.46 1.35 1n02A23 LYS 3 HD2 -0.03 0.03 -0.01 -0.04 1.69 1.65 1n02A23 LYS 3 HD3 -0.03 -0.06 -0.00 -0.04 1.68 1.54 1n02A23 LYS 3 HE2 -0.02 -0.05 -0.02 -0.04 2.99 2.87 1n02A23 LYS 3 HE3 -0.02 0.06 -0.02 -0.04 2.99 2.97 1n02A23 PHE 4 H 0.10 0.23 0.12 -0.55 8.34 8.24 1n02A23 PHE 4 HA -0.02 0.21 0.57 -0.75 4.62 4.62 1n02A23 PHE 4 HB2 -0.02 0.02 -0.40 -0.04 3.15 2.71 1n02A23 PHE 4 HB3 -0.05 0.28 -0.66 -0.04 3.06 2.59 1n02A23 PHE 4 HD2 -0.03 0.20 -0.25 -0.04 7.28 7.16 1n02A23 PHE 4 HE2 0.00 -0.02 -0.38 -0.04 7.38 6.93 1n02A23 PHE 4 HZ 0.02 0.05 -0.10 -0.04 7.32 7.25 1n02A23 ILE 5 H -1.13 0.06 0.04 -0.55 8.25 6.67 1n02A23 ILE 5 HA -0.40 0.16 0.29 -0.75 4.18 3.48 1n02A23 ILE 5 HB -0.95 -0.04 0.01 -0.04 1.89 0.87 1n02A23 ILE 5 HG12 -0.18 -0.12 -0.06 -0.04 1.49 1.09 1n02A23 ILE 5 HG13 -0.16 0.15 0.05 -0.04 1.21 1.21 1n02A23 ILE 5 HG23 -0.27 -0.03 -0.07 -0.04 0.93 0.52 1n02A23 ILE 5 HD13 -0.12 0.04 -0.30 -0.04 0.88 0.46 1n02A23 GLU 6 H -0.17 -0.00 -0.70 -0.55 8.60 7.17 1n02A23 GLU 6 HA -0.06 0.10 0.44 -0.75 4.29 4.02 1n02A23 GLU 6 HB2 -0.05 0.06 -0.06 -0.04 2.09 2.00 1n02A23 GLU 6 HB3 -0.03 0.07 -0.04 -0.04 1.99 1.96 1n02A23 GLU 6 HG2 -0.08 -0.11 -0.06 -0.04 2.34 2.06 1n02A23 GLU 6 HG3 -0.05 0.01 -0.01 -0.04 2.34 2.25 1n02A23 THR 7 H -0.02 0.27 -0.43 -0.55 8.28 7.55 1n02A23 THR 7 HA 0.04 0.19 0.85 -0.75 4.39 4.72 1n02A23 THR 7 HB -0.03 -0.02 0.18 -0.04 4.32 4.40 1n02A23 THR 7 HG23 -0.01 0.05 -0.11 -0.04 1.22 1.11 1n02A23 CYS 8 H 0.03 0.18 -0.30 -0.55 8.50 7.87 1n02A23 CYS 8 HA 0.21 0.17 1.05 -0.75 4.58 5.26 1n02A23 CYS 8 HB2 0.13 -0.14 -0.19 -0.04 2.97 2.74 1n02A23 CYS 8 HB3 0.18 0.05 -0.12 -0.04 2.97 3.04 1n02A23 ARG 9 H 0.16 0.66 0.29 -0.55 8.46 9.03 1n02A23 ARG 9 HA 0.03 0.17 0.87 -0.75 4.34 4.66 1n02A23 ARG 9 HB2 -0.06 -0.10 0.11 -0.04 1.90 1.82 1n02A23 ARG 9 HB3 -0.03 0.08 -0.12 -0.04 1.80 1.69 1n02A23 ARG 9 HG2 0.04 0.05 -0.05 -0.04 1.67 1.67 1n02A23 ARG 9 HG3 -0.05 -0.02 -0.18 -0.04 1.67 1.38 1n02A23 ARG 9 HD2 -0.56 -0.01 -0.10 -0.04 3.22 2.50 1n02A23 ARG 9 HD3 -0.27 -0.01 -0.06 -0.04 3.22 2.84 1n02A23 ASN 10 H -0.00 0.14 0.15 -0.55 8.53 8.27 1n02A23 ASN 10 HA 0.01 0.04 0.36 -0.75 4.76 4.42 1n02A23 ASN 10 HB2 0.01 0.03 0.12 -0.04 2.88 3.01 1n02A23 ASN 10 HB3 -0.01 -0.02 -0.01 -0.04 2.79 2.71 1n02A23 ASN 10 HD21 0.03 0.03 0.11 -0.04 7.03 7.17 1n02A23 ASN 10 HD22 0.05 -0.08 -0.04 -0.04 7.74 7.63 1n02A23 THR 11 H 0.03 -0.02 -0.06 -0.55 8.28 7.69 1n02A23 THR 11 HA 0.09 0.22 0.62 -0.75 4.39 4.57 1n02A23 THR 11 HB 0.10 0.09 -0.08 -0.04 4.32 4.40 1n02A23 THR 11 HG23 0.15 0.02 -0.20 -0.04 1.22 1.15 1n02A23 GLN 12 H 0.07 0.46 0.33 -0.55 8.47 8.78 1n02A23 GLN 12 HA 0.04 0.13 0.60 -0.75 4.36 4.38 1n02A23 GLN 12 HB2 0.03 -0.01 0.11 -0.04 2.15 2.24 1n02A23 GLN 12 HB3 0.03 0.08 -0.10 -0.04 2.02 1.99 1n02A23 GLN 12 HG2 0.03 -0.01 -0.13 -0.04 2.40 2.25 1n02A23 GLN 12 HG3 0.05 0.25 0.07 -0.04 2.39 2.72 1n02A23 GLN 12 HE21 0.03 0.03 -0.09 -0.04 6.97 6.89 1n02A23 GLN 12 HE22 0.03 -0.06 -0.11 -0.04 7.69 7.51 1n02A23 LEU 13 H 0.04 0.16 0.22 -0.55 8.37 8.24 1n02A23 LEU 13 HA 0.06 0.17 0.98 -0.75 4.35 4.81 1n02A23 LEU 13 HB2 0.05 -0.12 -0.13 -0.04 1.64 1.40 1n02A23 LEU 13 HB3 0.04 0.02 0.09 -0.04 1.64 1.75 1n02A23 LEU 13 HG 0.07 0.20 -0.17 -0.04 1.64 1.70 1n02A23 LEU 13 HD13 0.12 -0.03 -0.34 -0.04 0.93 0.64 1n02A23 LEU 13 HD23 0.06 0.03 -0.25 -0.04 0.89 0.68 1n02A23 ALA 14 H 0.05 0.93 0.27 -0.55 8.40 9.11 1n02A23 ALA 14 HA 0.03 0.19 0.91 -0.75 4.34 4.72 1n02A23 ALA 14 HB3 0.03 -0.02 -0.10 -0.04 1.41 1.28 1n02A23 GLY 15 H 0.02 0.15 0.12 -0.55 8.43 8.18 1n02A23 GLY 15 HA2 0.01 0.08 0.33 -0.51 4.01 3.92 1n02A23 GLY 15 HA3 0.01 -0.04 0.42 -0.51 4.01 3.89 1n02A23 SER 16 H -0.02 0.07 0.19 -0.55 8.46 8.16 1n02A23 SER 16 HA 0.01 0.18 0.66 -0.75 4.49 4.58 1n02A23 SER 16 HB2 -0.10 -0.06 0.06 -0.04 3.95 3.81 1n02A23 SER 16 HB3 -0.05 0.09 0.09 -0.04 3.93 4.02 1n02A23 SER 17 H -0.04 0.02 0.05 -0.55 8.46 7.94 1n02A23 SER 17 HA 0.20 0.29 0.67 -0.75 4.49 4.90 1n02A23 SER 17 HB2 -0.19 -0.06 0.03 -0.04 3.95 3.69 1n02A23 SER 17 HB3 -1.06 0.07 -0.11 -0.04 3.93 2.78 1n02A23 GLU 18 H 0.06 0.51 0.01 -0.55 8.60 8.63 1n02A23 GLU 18 HA 0.08 -0.07 1.15 -0.75 4.29 4.70 1n02A23 GLU 18 HB2 0.03 0.20 -0.03 -0.04 2.09 2.25 1n02A23 GLU 18 HB3 0.04 0.04 -0.08 -0.04 1.99 1.95 1n02A23 GLU 18 HG2 0.03 0.07 -0.07 -0.04 2.34 2.33 1n02A23 GLU 18 HG3 0.04 -0.12 0.02 -0.04 2.34 2.24 1n02A23 LEU 19 H 0.08 0.60 0.36 -0.55 8.37 8.87 1n02A23 LEU 19 HA 0.07 0.24 1.14 -0.75 4.35 5.05 1n02A23 LEU 19 HB2 0.09 -0.02 -0.11 -0.04 1.64 1.56 1n02A23 LEU 19 HB3 0.07 0.02 0.12 -0.04 1.64 1.81 1n02A23 LEU 19 HG 0.06 -0.05 -0.39 -0.04 1.64 1.22 1n02A23 LEU 19 HD13 0.10 0.04 -0.09 -0.04 0.93 0.94 1n02A23 LEU 19 HD23 0.08 -0.02 -0.18 -0.04 0.89 0.73 1n02A23 ALA 20 H 0.06 0.58 0.29 -0.55 8.40 8.78 1n02A23 ALA 20 HA 0.05 0.12 1.21 -0.75 4.34 4.96 1n02A23 ALA 20 HB3 0.04 -0.01 -0.01 -0.04 1.41 1.39 1n02A23 ALA 21 H 0.06 0.88 0.47 -0.55 8.40 9.27 1n02A23 ALA 21 HA 0.07 0.30 0.62 -0.75 4.34 4.58 1n02A23 ALA 21 HB3 0.13 0.00 -0.21 -0.04 1.41 1.30 1n02A23 GLU 22 H 0.10 0.54 0.21 -0.55 8.60 8.90 1n02A23 GLU 22 HA 0.11 0.25 1.08 -0.75 4.29 4.97 1n02A23 GLU 22 HB2 0.12 -0.05 -0.00 -0.04 2.09 2.12 1n02A23 GLU 22 HB3 0.18 0.00 -0.23 -0.04 1.99 1.90 1n02A23 GLU 22 HG2 0.07 -0.03 -0.34 -0.04 2.34 2.00 1n02A23 GLU 22 HG3 0.05 0.02 -0.12 -0.04 2.34 2.25 1n02A23 CYS 23 H 0.11 0.67 0.26 -0.55 8.50 8.99 1n02A23 CYS 23 HA 0.15 0.21 1.08 -0.75 4.58 5.27 1n02A23 CYS 23 HB2 0.04 -0.05 -0.19 -0.04 2.97 2.72 1n02A23 CYS 23 HB3 0.03 0.10 -0.12 -0.04 2.97 2.95 1n02A23 LYS 24 H -0.31 0.44 0.21 -0.55 8.42 8.20 1n02A23 LYS 24 HA -0.63 0.16 0.41 -0.75 4.32 3.51 1n02A23 LYS 24 HB2 -0.67 -0.05 -0.14 -0.04 1.87 0.97 1n02A23 LYS 24 HB3 -2.17 -0.03 -0.05 -0.04 1.79 -0.50 1n02A23 LYS 24 HG2 -0.29 0.13 0.12 -0.04 1.46 1.38 1n02A23 LYS 24 HG3 -0.24 -0.04 0.04 -0.04 1.46 1.18 1n02A23 LYS 24 HD2 -0.11 -0.01 -0.03 -0.04 1.69 1.49 1n02A23 LYS 24 HD3 -0.22 -0.02 -0.07 -0.04 1.68 1.33 1n02A23 LYS 24 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.95 1n02A23 LYS 24 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.92 1n02A23 THR 25 H -0.20 0.79 0.35 -0.55 8.28 8.67 1n02A23 THR 25 HA -0.08 0.06 0.36 -0.75 4.39 3.99 1n02A23 THR 25 HB -0.04 -0.09 0.13 -0.04 4.32 4.28 1n02A23 THR 25 HG23 -0.04 0.08 -0.02 -0.04 1.22 1.20 1n02A23 ARG 26 H -0.04 0.18 0.15 -0.55 8.46 8.20 1n02A23 ARG 26 HA -0.04 0.15 0.43 -0.75 4.34 4.13 1n02A23 ARG 26 HB2 -0.02 -0.00 0.09 -0.04 1.90 1.92 1n02A23 ARG 26 HB3 -0.02 0.06 0.09 -0.04 1.80 1.89 1n02A23 ARG 26 HG2 -0.03 -0.04 0.13 -0.04 1.67 1.68 1n02A23 ARG 26 HG3 -0.02 0.02 0.12 -0.04 1.67 1.75 1n02A23 ARG 26 HD2 -0.01 0.02 0.05 -0.04 3.22 3.23 1n02A23 ARG 26 HD3 -0.02 0.04 0.06 -0.04 3.22 3.26 1n02A23 ALA 27 H -0.04 0.02 -0.29 -0.55 8.40 7.54 1n02A23 ALA 27 HA -0.02 0.18 0.50 -0.75 4.34 4.24 1n02A23 ALA 27 HB3 -0.02 0.01 0.05 -0.04 1.41 1.41 1n02A23 GLN 28 H -0.07 0.41 -0.71 -0.55 8.47 7.55 1n02A23 GLN 28 HA -0.12 0.07 0.20 -0.75 4.36 3.75 1n02A23 GLN 28 HB2 -0.01 0.20 0.20 -0.04 2.15 2.50 1n02A23 GLN 28 HB3 -0.01 -0.05 0.15 -0.04 2.02 2.07 1n02A23 GLN 28 HG2 -0.03 0.02 -0.08 -0.04 2.40 2.28 1n02A23 GLN 28 HG3 -0.02 -0.00 -0.48 -0.04 2.39 1.84 1n02A23 GLN 28 HE21 -0.01 0.02 -0.02 -0.04 6.97 6.92 1n02A23 GLN 28 HE22 -0.00 -0.03 -0.02 -0.04 7.69 7.60 1n02A23 GLN 29 H -0.11 0.01 -0.16 -0.55 8.47 7.66 1n02A23 GLN 29 HA 0.04 0.22 0.87 -0.75 4.36 4.74 1n02A23 GLN 29 HB2 -0.02 -0.11 -0.04 -0.04 2.15 1.94 1n02A23 GLN 29 HB3 0.02 0.07 -0.08 -0.04 2.02 2.00 1n02A23 GLN 29 HG2 0.02 0.14 -0.21 -0.04 2.40 2.31 1n02A23 GLN 29 HG3 -0.00 0.01 -0.29 -0.04 2.39 2.06 1n02A23 GLN 29 HE21 0.00 -0.06 -0.06 -0.04 6.97 6.81 1n02A23 GLN 29 HE22 0.01 0.00 -0.04 -0.04 7.69 7.63 1n02A23 PHE 30 H 0.25 0.20 0.08 -0.55 8.34 8.31 1n02A23 PHE 30 HA 0.01 0.14 0.52 -0.75 4.62 4.54 1n02A23 PHE 30 HB2 0.01 0.00 0.07 -0.04 3.15 3.19 1n02A23 PHE 30 HB3 0.01 0.01 -0.20 -0.04 3.06 2.85 1n02A23 PHE 30 HD2 0.01 0.01 -0.23 -0.04 7.28 7.03 1n02A23 PHE 30 HE2 0.01 0.05 -0.14 -0.04 7.38 7.26 1n02A23 PHE 30 HZ 0.00 0.05 -0.11 -0.04 7.32 7.22 1n02A23 VAL 31 H 0.07 0.51 0.17 -0.55 8.24 8.44 1n02A23 VAL 31 HA 0.07 0.13 0.91 -0.75 4.13 4.50 1n02A23 VAL 31 HB 0.03 0.06 0.09 -0.04 2.12 2.26 1n02A23 VAL 31 HG13 0.03 -0.00 -0.15 -0.04 0.97 0.80 1n02A23 VAL 31 HG23 0.01 0.02 0.10 -0.04 0.95 1.04 1n02A23 SER 32 H 0.05 0.10 0.16 -0.55 8.46 8.23 1n02A23 SER 32 HA 0.06 0.06 0.60 -0.75 4.49 4.46 1n02A23 SER 32 HB2 0.04 0.03 0.04 -0.04 3.95 4.02 1n02A23 SER 32 HB3 0.04 -0.03 0.11 -0.04 3.93 4.02 1n02A23 THR 33 H 0.06 0.84 0.58 -0.55 8.28 9.21 1n02A23 THR 33 HA 0.03 0.11 0.84 -0.75 4.39 4.62 1n02A23 THR 33 HB 0.03 0.39 0.01 -0.04 4.32 4.72 1n02A23 THR 33 HG23 0.06 -0.05 -0.21 -0.04 1.22 0.98 1n02A23 LYS 34 H 0.03 0.24 0.28 -0.55 8.42 8.42 1n02A23 LYS 34 HA 0.04 0.16 1.04 -0.75 4.32 4.81 1n02A23 LYS 34 HB2 0.03 0.02 -0.18 -0.04 1.87 1.70 1n02A23 LYS 34 HB3 0.03 -0.02 -0.01 -0.04 1.79 1.75 1n02A23 LYS 34 HG2 0.04 -0.02 -0.10 -0.04 1.46 1.34 1n02A23 LYS 34 HG3 0.04 0.01 -0.18 -0.04 1.46 1.29 1n02A23 LYS 34 HD2 0.03 0.01 -0.12 -0.04 1.69 1.56 1n02A23 LYS 34 HD3 0.03 -0.09 -0.17 -0.04 1.68 1.41 1n02A23 LYS 34 HE2 0.03 -0.05 -0.14 -0.04 2.99 2.79 1n02A23 LYS 34 HE3 0.03 0.04 -0.11 -0.04 2.99 2.91 1n02A23 ILE 35 H 0.04 0.92 0.38 -0.55 8.25 9.04 1n02A23 ILE 35 HA 0.08 0.18 0.89 -0.75 4.18 4.57 1n02A23 ILE 35 HB -0.04 0.02 -0.16 -0.04 1.89 1.67 1n02A23 ILE 35 HG12 0.14 -0.05 -0.21 -0.04 1.49 1.33 1n02A23 ILE 35 HG13 0.25 0.03 -0.21 -0.04 1.21 1.24 1n02A23 ILE 35 HG23 -0.04 0.01 -0.03 -0.04 0.93 0.84 1n02A23 ILE 35 HD13 0.13 0.04 -0.22 -0.04 0.88 0.79 1n02A23 ASN 36 H 0.13 0.24 0.13 -0.55 8.53 8.48 1n02A23 ASN 36 HA 0.08 0.02 0.82 -0.75 4.76 4.93 1n02A23 ASN 36 HB2 0.04 0.08 0.11 -0.04 2.88 3.06 1n02A23 ASN 36 HB3 0.03 0.03 0.17 -0.04 2.79 2.97 1n02A23 ASN 36 HD21 -0.01 0.08 0.00 -0.04 7.03 7.06 1n02A23 ASN 36 HD22 -0.02 0.01 -0.02 -0.04 7.74 7.68 1n02A23 LEU 37 H 0.14 0.38 0.49 -0.55 8.37 8.83 1n02A23 LEU 37 HA 0.29 0.08 0.69 -0.75 4.35 4.65 1n02A23 LEU 37 HB2 0.32 0.20 0.01 -0.04 1.64 2.13 1n02A23 LEU 37 HB3 0.30 -0.06 0.08 -0.04 1.64 1.93 1n02A23 LEU 37 HG 0.21 -0.02 -0.18 -0.04 1.64 1.61 1n02A23 LEU 37 HD13 0.14 0.14 -0.17 -0.04 0.93 0.99 1n02A23 LEU 37 HD23 0.11 0.00 -0.15 -0.04 0.89 0.82 1n02A23 ASP 38 H 0.05 0.13 0.02 -0.55 8.40 8.06 1n02A23 ASP 38 HA -0.13 0.01 0.47 -0.75 4.63 4.23 1n02A23 ASP 38 HB2 -0.13 -0.01 0.07 -0.04 2.71 2.60 1n02A23 ASP 38 HB3 -0.08 -0.05 0.09 -0.04 2.70 2.62 1n02A23 ASP 39 H -0.05 0.04 -0.28 -0.55 8.40 7.55 1n02A23 ASP 39 HA -0.06 0.16 0.53 -0.75 4.63 4.50 1n02A23 ASP 39 HB2 -0.27 0.03 -0.07 -0.04 2.71 2.36 1n02A23 ASP 39 HB3 -0.14 0.04 0.05 -0.04 2.70 2.61 1n02A23 HIS 40 H 0.04 -0.09 -0.54 -0.55 8.41 7.28 1n02A23 HIS 40 HA -0.09 0.13 0.70 -0.75 4.63 4.62 1n02A23 HIS 40 HB2 -0.01 -0.03 0.25 -0.04 3.26 3.43 1n02A23 HIS 40 HB3 0.03 -0.04 -0.01 -0.04 3.20 3.13 1n02A23 HIS 40 HD2 -0.69 0.02 -0.02 -0.04 6.97 6.24 1n02A23 HIS 40 HE1 -0.15 -0.02 -0.00 -0.04 7.75 7.53 1n02A23 ILE 41 H 0.27 0.21 0.27 -0.55 8.25 8.46 1n02A23 ILE 41 HA -0.03 0.03 0.68 -0.75 4.18 4.12 1n02A23 ILE 41 HB 0.30 -0.02 0.07 -0.04 1.89 2.21 1n02A23 ILE 41 HG12 0.25 -0.09 0.12 -0.04 1.49 1.72 1n02A23 ILE 41 HG13 -0.03 -0.03 -0.03 -0.04 1.21 1.07 1n02A23 ILE 41 HG23 -0.41 0.00 -0.02 -0.04 0.93 0.46 1n02A23 ILE 41 HD13 -0.16 0.01 -0.15 -0.04 0.88 0.54 1n02A23 ALA 42 H -0.03 0.75 0.51 -0.55 8.40 9.08 1n02A23 ALA 42 HA 0.19 0.18 0.88 -0.75 4.34 4.84 1n02A23 ALA 42 HB3 0.07 0.02 -0.11 -0.04 1.41 1.34 1n02A23 ASN 43 H 0.10 0.21 -0.02 -0.55 8.53 8.27 1n02A23 ASN 43 HA 0.04 0.27 0.85 -0.75 4.76 5.16 1n02A23 ASN 43 HB2 0.20 -0.05 0.01 -0.04 2.88 3.00 1n02A23 ASN 43 HB3 0.09 0.02 0.15 -0.04 2.79 3.02 1n02A23 ASN 43 HD21 0.06 0.03 -0.02 -0.04 7.03 7.05 1n02A23 ASN 43 HD22 0.06 0.15 -0.05 -0.04 7.74 7.86 1n02A23 ILE 44 H -0.00 0.83 0.12 -0.55 8.25 8.65 1n02A23 ILE 44 HA 0.02 0.17 0.89 -0.75 4.18 4.50 1n02A23 ILE 44 HB 0.00 0.05 0.10 -0.04 1.89 2.00 1n02A23 ILE 44 HG12 0.02 -0.04 -0.35 -0.04 1.49 1.07 1n02A23 ILE 44 HG13 0.03 0.03 -0.15 -0.04 1.21 1.08 1n02A23 ILE 44 HG23 0.02 0.01 -0.09 -0.04 0.93 0.82 1n02A23 ILE 44 HD13 0.03 0.01 -0.20 -0.04 0.88 0.68 1n02A23 ASP 45 H 0.02 0.28 0.02 -0.55 8.40 8.18 1n02A23 ASP 45 HA 0.02 -0.02 0.36 -0.75 4.63 4.23 1n02A23 ASP 45 HB2 0.01 -0.00 -0.18 -0.04 2.71 2.50 1n02A23 ASP 45 HB3 0.01 0.21 0.25 -0.04 2.70 3.13 1n02A23 GLY 46 H 0.03 0.06 -0.27 -0.55 8.43 7.71 1n02A23 GLY 46 HA2 0.05 0.01 -0.01 -0.51 4.01 3.55 1n02A23 GLY 46 HA3 0.03 0.11 0.21 -0.51 4.01 3.85 1n02A23 THR 47 H -0.00 0.14 -0.88 -0.55 8.28 6.99 1n02A23 THR 47 HA -0.05 0.15 0.82 -0.75 4.39 4.56 1n02A23 THR 47 HB -0.02 0.05 -0.02 -0.04 4.32 4.28 1n02A23 THR 47 HG23 -0.04 0.00 -0.03 -0.04 1.22 1.10 1n02A23 LEU 48 H -0.12 0.13 0.06 -0.55 8.37 7.90 1n02A23 LEU 48 HA -0.20 0.21 0.63 -0.75 4.35 4.24 1n02A23 LEU 48 HB2 -0.24 -0.02 -0.01 -0.04 1.64 1.32 1n02A23 LEU 48 HB3 -0.39 -0.01 -0.09 -0.04 1.64 1.10 1n02A23 LEU 48 HG -0.23 -0.02 -0.11 -0.04 1.64 1.24 1n02A23 LEU 48 HD13 -0.25 -0.02 -0.13 -0.04 0.93 0.49 1n02A23 LEU 48 HD23 -0.69 0.02 -0.12 -0.04 0.89 0.05 1n02A23 LYS 49 H -0.16 0.61 0.37 -0.55 8.42 8.68 1n02A23 LYS 49 HA -0.27 0.14 0.77 -0.75 4.32 4.21 1n02A23 LYS 49 HB2 -0.00 -0.01 -0.15 -0.04 1.87 1.67 1n02A23 LYS 49 HB3 0.04 0.00 0.05 -0.04 1.79 1.84 1n02A23 LYS 49 HG2 -0.06 0.14 -0.51 -0.04 1.46 0.99 1n02A23 LYS 49 HG3 -0.04 0.07 -0.36 -0.04 1.46 1.09 1n02A23 LYS 49 HD2 0.02 -0.02 -0.08 -0.04 1.69 1.57 1n02A23 LYS 49 HD3 0.03 -0.00 -0.05 -0.04 1.68 1.62 1n02A23 LYS 49 HE2 -0.01 -0.01 -0.10 -0.04 2.99 2.84 1n02A23 LYS 49 HE3 -0.00 0.09 -0.05 -0.04 2.99 2.98 1n02A23 TRP 50 H 0.23 0.14 0.13 -0.55 7.97 7.92 1n02A23 TRP 50 HA 0.09 0.14 0.77 -0.75 4.62 4.86 1n02A23 TRP 50 HB2 0.07 -0.04 0.17 -0.04 3.23 3.39 1n02A23 TRP 50 HB3 0.10 0.07 -0.01 -0.04 3.23 3.36 1n02A23 TRP 50 HD1 0.23 0.10 -0.22 -0.04 7.22 7.28 1n02A23 TRP 50 HE1 0.23 -0.06 -0.09 -0.04 10.20 10.23 1n02A23 TRP 50 HE3 0.04 0.01 0.06 -0.04 7.59 7.66 1n02A23 TRP 50 HZ2 0.02 -0.11 -0.05 -0.04 7.44 7.25 1n02A23 TRP 50 HZ3 0.02 0.01 0.04 -0.04 7.13 7.16 1n02A23 TRP 50 HH2 0.01 0.20 0.08 -0.04 7.19 7.44 1n02A23 GLN 51 H 0.20 0.67 0.30 -0.55 8.47 9.09 1n02A23 GLN 51 HA 0.12 0.05 0.42 -0.75 4.36 4.20 1n02A23 GLN 51 HB2 0.08 -0.11 -0.35 -0.04 2.15 1.74 1n02A23 GLN 51 HB3 0.06 -0.00 -0.16 -0.04 2.02 1.87 1n02A23 GLN 51 HG2 0.11 0.16 0.29 -0.04 2.40 2.91 1n02A23 GLN 51 HG3 0.09 -0.09 -0.24 -0.04 2.39 2.11 1n02A23 GLN 51 HE21 0.06 0.03 0.04 -0.04 6.97 7.06 1n02A23 GLN 51 HE22 0.04 -0.04 -0.01 -0.04 7.69 7.64 1n02A23 PRO 52 HA -0.02 0.46 0.48 -0.51 4.44 4.85 1n02A23 PRO 52 HB2 -0.02 -0.04 0.25 -0.04 2.28 2.44 1n02A23 PRO 52 HB3 -0.03 0.04 0.16 -0.04 2.02 2.15 1n02A23 PRO 52 HG2 0.01 -0.00 0.09 -0.04 2.03 2.09 1n02A23 PRO 52 HG3 0.01 0.01 0.10 -0.04 2.03 2.10 1n02A23 PRO 52 HD2 0.05 0.07 0.12 -0.04 3.68 3.87 1n02A23 PRO 52 HD3 0.05 0.11 0.14 -0.04 3.65 3.91 1n02A23 SER 53 H 0.04 0.97 0.03 -0.55 8.46 8.96 1n02A23 SER 53 HA -0.01 -0.01 0.57 -0.75 4.49 4.29 1n02A23 SER 53 HB2 0.02 -0.05 -0.08 -0.04 3.95 3.79 1n02A23 SER 53 HB3 0.01 0.09 -0.08 -0.04 3.93 3.91 1n02A23 ASN 54 H -0.04 0.06 0.13 -0.55 8.53 8.13 1n02A23 ASN 54 HA -0.10 0.41 0.90 -0.75 4.76 5.22 1n02A23 ASN 54 HB2 -0.15 -0.06 0.16 -0.04 2.88 2.78 1n02A23 ASN 54 HB3 -0.26 -0.12 0.13 -0.04 2.79 2.50 1n02A23 ASN 54 HD21 -0.09 -0.03 0.01 -0.04 7.03 6.87 1n02A23 ASN 54 HD22 -0.06 0.03 -0.04 -0.04 7.74 7.63 1n02A23 PHE 55 H 0.11 0.52 0.17 -0.55 8.34 8.58 1n02A23 PHE 55 HA -0.00 -0.00 0.27 -0.75 4.62 4.14 1n02A23 PHE 55 HB2 -0.02 -0.00 -0.22 -0.04 3.15 2.87 1n02A23 PHE 55 HB3 -0.03 0.07 -0.53 -0.04 3.06 2.52 1n02A23 PHE 55 HD2 -0.02 0.12 -0.36 -0.04 7.28 6.98 1n02A23 PHE 55 HE2 -0.00 0.04 -0.16 -0.04 7.38 7.22 1n02A23 PHE 55 HZ -0.00 -0.02 -0.06 -0.04 7.32 7.20 1n02A23 SER 56 H -0.95 0.05 -0.54 -0.55 8.46 6.48 1n02A23 SER 56 HA -0.12 0.14 0.27 -0.75 4.49 4.03 1n02A23 SER 56 HB2 -0.16 0.05 0.01 -0.04 3.95 3.82 1n02A23 SER 56 HB3 -0.47 -0.01 -0.12 -0.04 3.93 3.28 1n02A23 GLN 57 H -0.07 0.47 -0.62 -0.55 8.47 7.70 1n02A23 GLN 57 HA -0.02 0.03 0.41 -0.75 4.36 4.02 1n02A23 GLN 57 HB2 0.01 0.01 0.07 -0.04 2.15 2.19 1n02A23 GLN 57 HB3 0.00 -0.02 0.06 -0.04 2.02 2.02 1n02A23 GLN 57 HG2 -0.04 -0.06 0.04 -0.04 2.40 2.30 1n02A23 GLN 57 HG3 -0.04 0.21 0.12 -0.04 2.39 2.64 1n02A23 GLN 57 HE21 -0.01 0.01 0.04 -0.04 6.97 6.96 1n02A23 GLN 57 HE22 -0.01 -0.01 0.02 -0.04 7.69 7.66 1n02A23 THR 58 H 0.07 0.49 -0.07 -0.55 8.28 8.21 1n02A23 THR 58 HA 0.09 0.21 0.89 -0.75 4.39 4.83 1n02A23 THR 58 HB 0.11 -0.02 0.16 -0.04 4.32 4.52 1n02A23 THR 58 HG23 0.05 0.01 -0.15 -0.04 1.22 1.09 1n02A23 CYS 59 H 0.12 0.13 -0.00 -0.55 8.50 8.20 1n02A23 CYS 59 HA 0.22 0.22 1.17 -0.75 4.58 5.44 1n02A23 CYS 59 HB2 0.35 -0.13 -0.23 -0.04 2.97 2.91 1n02A23 CYS 59 HB3 0.16 0.15 -0.17 -0.04 2.97 3.06 1n02A23 TYR 60 H -0.02 0.65 0.31 -0.55 8.29 8.67 1n02A23 TYR 60 HA 0.00 0.11 0.77 -0.75 4.56 4.69 1n02A23 TYR 60 HB2 -0.06 -0.06 0.08 -0.04 3.06 2.98 1n02A23 TYR 60 HB3 -0.05 0.10 -0.16 -0.04 2.98 2.83 1n02A23 TYR 60 HD2 -0.09 0.01 -0.13 -0.04 7.15 6.90 1n02A23 TYR 60 HE2 -0.31 -0.01 -0.12 -0.04 6.85 6.37 1n02A23 ASN 61 H 0.08 0.15 0.16 -0.55 8.53 8.38 1n02A23 ASN 61 HA 0.00 0.06 0.35 -0.75 4.76 4.42 1n02A23 ASN 61 HB2 -0.30 0.19 -0.04 -0.04 2.88 2.68 1n02A23 ASN 61 HB3 -0.09 0.01 0.21 -0.04 2.79 2.88 1n02A23 ASN 61 HD21 -0.10 0.01 -0.07 -0.04 7.03 6.84 1n02A23 ASN 61 HD22 0.11 0.00 -0.04 -0.04 7.74 7.77 1n02A23 SER 62 H 0.04 0.02 -0.02 -0.55 8.46 7.95 1n02A23 SER 62 HA 0.02 0.04 0.59 -0.75 4.49 4.39 1n02A23 SER 62 HB2 0.11 0.04 0.11 -0.04 3.95 4.17 1n02A23 SER 62 HB3 0.16 -0.02 -0.07 -0.04 3.93 3.95 1n02A23 ALA 63 H -0.01 0.90 0.51 -0.55 8.40 9.24 1n02A23 ALA 63 HA 0.02 0.09 0.82 -0.75 4.34 4.51 1n02A23 ALA 63 HB3 -0.01 0.00 -0.03 -0.04 1.41 1.33 1n02A23 ILE 64 H 0.02 0.19 0.21 -0.55 8.25 8.12 1n02A23 ILE 64 HA 0.01 0.14 1.05 -0.75 4.18 4.62 1n02A23 ILE 64 HB 0.05 -0.12 -0.20 -0.04 1.89 1.57 1n02A23 ILE 64 HG12 0.03 -0.01 -0.12 -0.04 1.49 1.35 1n02A23 ILE 64 HG13 0.04 -0.04 -0.57 -0.04 1.21 0.60 1n02A23 ILE 64 HG23 0.07 0.02 -0.47 -0.04 0.93 0.52 1n02A23 ILE 64 HD13 0.08 0.01 -0.27 -0.04 0.88 0.66 1n02A23 GLN 65 H 0.02 0.68 0.13 -0.55 8.47 8.76 1n02A23 GLN 65 HA 0.01 0.18 0.86 -0.75 4.36 4.65 1n02A23 GLN 65 HB2 -0.00 -0.03 0.12 -0.04 2.15 2.20 1n02A23 GLN 65 HB3 -0.00 0.00 0.04 -0.04 2.02 2.02 1n02A23 GLN 65 HG2 0.00 0.15 -0.20 -0.04 2.40 2.31 1n02A23 GLN 65 HG3 -0.00 -0.05 -0.35 -0.04 2.39 1.94 1n02A23 GLN 65 HE21 -0.01 -0.02 -0.08 -0.04 6.97 6.81 1n02A23 GLN 65 HE22 -0.01 0.01 -0.05 -0.04 7.69 7.60 1n02A23 GLY 66 H 0.02 0.26 0.06 -0.55 8.43 8.22 1n02A23 GLY 66 HA2 -0.01 0.06 0.34 -0.51 4.01 3.89 1n02A23 GLY 66 HA3 -0.02 0.02 0.51 -0.51 4.01 4.01 1n02A23 SER 67 H -0.04 0.17 0.26 -0.55 8.46 8.30 1n02A23 SER 67 HA 0.10 0.23 0.74 -0.75 4.49 4.81 1n02A23 SER 67 HB2 -0.18 -0.12 0.16 -0.04 3.95 3.77 1n02A23 SER 67 HB3 -0.29 0.03 0.07 -0.04 3.93 3.70 1n02A23 VAL 68 H 0.02 0.41 0.04 -0.55 8.24 8.17 1n02A23 VAL 68 HA 0.04 0.18 1.06 -0.75 4.13 4.66 1n02A23 VAL 68 HB -0.00 0.06 0.07 -0.04 2.12 2.20 1n02A23 VAL 68 HG13 -0.02 -0.00 -0.15 -0.04 0.97 0.77 1n02A23 VAL 68 HG23 0.01 -0.03 -0.05 -0.04 0.95 0.84 1n02A23 LEU 69 H -0.02 0.51 0.32 -0.55 8.37 8.64 1n02A23 LEU 69 HA -0.01 0.12 0.93 -0.75 4.35 4.63 1n02A23 LEU 69 HB2 -0.01 -0.02 -0.08 -0.04 1.64 1.50 1n02A23 LEU 69 HB3 -0.10 -0.02 0.12 -0.04 1.64 1.60 1n02A23 LEU 69 HG -0.26 -0.02 -0.31 -0.04 1.64 1.01 1n02A23 LEU 69 HD13 -0.04 0.02 -0.19 -0.04 0.93 0.68 1n02A23 LEU 69 HD23 -0.26 -0.02 -0.15 -0.04 0.89 0.42 1n02A23 THR 70 H -0.04 0.79 0.43 -0.55 8.28 8.92 1n02A23 THR 70 HA -0.09 0.25 1.09 -0.75 4.39 4.88 1n02A23 THR 70 HB -0.04 -0.01 0.05 -0.04 4.32 4.28 1n02A23 THR 70 HG23 -0.05 0.01 -0.10 -0.04 1.22 1.04 1n02A23 SER 71 H -0.11 0.49 0.29 -0.55 8.46 8.58 1n02A23 SER 71 HA -0.08 0.23 0.69 -0.75 4.49 4.58 1n02A23 SER 71 HB2 -0.04 -0.01 -0.12 -0.04 3.95 3.75 1n02A23 SER 71 HB3 -0.21 -0.02 -0.16 -0.04 3.93 3.50 1n02A23 THR 72 H -0.17 0.40 0.07 -0.55 8.28 8.02 1n02A23 THR 72 HA -0.12 0.05 0.74 -0.75 4.39 4.31 1n02A23 THR 72 HB -0.92 0.08 0.16 -0.04 4.32 3.60 1n02A23 THR 72 HG23 -0.21 -0.03 -0.18 -0.04 1.22 0.75 1n02A23 CYS 73 H 0.01 0.83 0.24 -0.55 8.50 9.03 1n02A23 CYS 73 HA 0.15 0.17 1.00 -0.75 4.58 5.14 1n02A23 CYS 73 HB2 0.03 0.36 0.07 -0.04 2.97 3.38 1n02A23 CYS 73 HB3 0.09 -0.07 -0.13 -0.04 2.97 2.82 1n02A23 GLU 74 H 0.22 0.45 0.16 -0.55 8.60 8.88 1n02A23 GLU 74 HA 0.21 0.17 0.76 -0.75 4.29 4.67 1n02A23 GLU 74 HB2 0.35 0.07 0.21 -0.04 2.09 2.68 1n02A23 GLU 74 HB3 0.13 -0.10 0.13 -0.04 1.99 2.11 1n02A23 GLU 74 HG2 -0.05 0.09 0.10 -0.04 2.34 2.44 1n02A23 GLU 74 HG3 -0.10 -0.07 0.11 -0.04 2.34 2.24 1n02A23 ARG 75 H -0.01 0.36 -0.05 -0.55 8.46 8.21 1n02A23 ARG 75 HA 0.02 0.12 0.37 -0.75 4.34 4.10 1n02A23 ARG 75 HB2 -0.02 0.04 -0.20 -0.04 1.90 1.68 1n02A23 ARG 75 HB3 -0.00 0.01 -0.05 -0.04 1.80 1.71 1n02A23 ARG 75 HG2 0.02 0.11 -0.17 -0.04 1.67 1.59 1n02A23 ARG 75 HG3 0.02 -0.04 -0.28 -0.04 1.67 1.33 1n02A23 ARG 75 HD2 0.00 0.01 -0.09 -0.04 3.22 3.10 1n02A23 ARG 75 HD3 0.01 0.01 -0.18 -0.04 3.22 3.03 1n02A23 THR 76 H 0.01 0.17 0.04 -0.55 8.28 7.94 1n02A23 THR 76 HA 0.00 0.10 0.31 -0.75 4.39 4.05 1n02A23 THR 76 HB 0.00 0.03 0.04 -0.04 4.32 4.35 1n02A23 THR 76 HG23 0.00 0.02 0.02 -0.04 1.22 1.22 1n02A23 ASN 77 H -0.01 0.01 -0.54 -0.55 8.53 7.44 1n02A23 ASN 77 HA -0.02 0.12 0.54 -0.75 4.76 4.65 1n02A23 ASN 77 HB2 -0.01 -0.07 0.02 -0.04 2.88 2.78 1n02A23 ASN 77 HB3 -0.02 0.08 -0.04 -0.04 2.79 2.77 1n02A23 ASN 77 HD21 -0.01 -0.02 0.01 -0.04 7.03 6.97 1n02A23 ASN 77 HD22 -0.01 -0.01 0.02 -0.04 7.74 7.70 1n02A23 GLY 78 H -0.04 0.58 -0.53 -0.55 8.43 7.89 1n02A23 GLY 78 HA2 -0.10 -0.03 0.37 -0.51 4.01 3.74 1n02A23 GLY 78 HA3 -0.07 0.12 0.64 -0.51 4.01 4.20 1n02A23 GLY 79 H -0.28 0.13 0.18 -0.55 8.43 7.91 1n02A23 GLY 79 HA2 -0.43 0.02 0.32 -0.51 4.01 3.42 1n02A23 GLY 79 HA3 -0.16 0.26 0.90 -0.51 4.01 4.49 1n02A23 TYR 80 H -0.04 0.22 0.19 -0.55 8.29 8.11 1n02A23 TYR 80 HA 0.09 0.19 0.85 -0.75 4.56 4.94 1n02A23 TYR 80 HB2 0.15 -0.01 -0.01 -0.04 3.06 3.14 1n02A23 TYR 80 HB3 0.23 0.00 -0.12 -0.04 2.98 3.05 1n02A23 TYR 80 HD2 0.16 0.03 -0.08 -0.04 7.15 7.22 1n02A23 TYR 80 HE2 -0.02 0.03 -0.04 -0.04 6.85 6.77 1n02A23 ASN 81 H 0.16 0.81 0.23 -0.55 8.53 9.19 1n02A23 ASN 81 HA 0.05 0.04 0.69 -0.75 4.76 4.79 1n02A23 ASN 81 HB2 0.03 0.03 -0.17 -0.04 2.88 2.73 1n02A23 ASN 81 HB3 0.03 0.06 0.01 -0.04 2.79 2.84 1n02A23 ASN 81 HD21 0.00 0.01 -0.13 -0.04 7.03 6.87 1n02A23 ASN 81 HD22 -0.01 -0.02 -0.08 -0.04 7.74 7.60 1n02A23 THR 82 H -0.01 0.14 0.19 -0.55 8.28 8.05 1n02A23 THR 82 HA -0.06 0.18 1.20 -0.75 4.39 4.96 1n02A23 THR 82 HB -0.09 -0.08 -0.09 -0.04 4.32 4.02 1n02A23 THR 82 HG23 -0.04 -0.01 0.07 -0.04 1.22 1.20 1n02A23 SER 83 H -0.08 0.42 0.41 -0.55 8.46 8.66 1n02A23 SER 83 HA -0.05 0.18 1.00 -0.75 4.49 4.86 1n02A23 SER 83 HB2 -0.07 0.01 0.19 -0.04 3.95 4.04 1n02A23 SER 83 HB3 -0.06 0.19 0.06 -0.04 3.93 4.09 1n02A23 SER 84 H -0.07 0.19 0.24 -0.55 8.46 8.28 1n02A23 SER 84 HA -0.10 0.38 1.14 -0.75 4.49 5.16 1n02A23 SER 84 HB2 -0.04 -0.02 0.01 -0.04 3.95 3.85 1n02A23 SER 84 HB3 -0.05 -0.00 0.01 -0.04 3.93 3.85 1n02A23 ILE 85 H -0.10 0.42 0.29 -0.55 8.25 8.30 1n02A23 ILE 85 HA -0.08 0.16 0.83 -0.75 4.18 4.33 1n02A23 ILE 85 HB -0.29 0.13 -0.17 -0.04 1.89 1.52 1n02A23 ILE 85 HG12 -0.24 -0.01 -0.25 -0.04 1.49 0.95 1n02A23 ILE 85 HG13 -0.24 0.03 0.10 -0.04 1.21 1.06 1n02A23 ILE 85 HG23 -0.30 0.01 -0.06 -0.04 0.93 0.53 1n02A23 ILE 85 HD13 -1.62 -0.00 -0.17 -0.04 0.88 -0.95 1n02A23 ASP 86 H 0.07 0.24 0.16 -0.55 8.40 8.32 1n02A23 ASP 86 HA 0.08 0.13 0.86 -0.75 4.63 4.95 1n02A23 ASP 86 HB2 0.06 0.06 0.06 -0.04 2.71 2.85 1n02A23 ASP 86 HB3 0.13 0.04 0.18 -0.04 2.70 3.01 1n02A23 LEU 87 H 0.19 0.59 0.32 -0.55 8.37 8.93 1n02A23 LEU 87 HA 0.51 0.19 0.82 -0.75 4.35 5.11 1n02A23 LEU 87 HB2 0.29 0.08 0.01 -0.04 1.64 1.98 1n02A23 LEU 87 HB3 0.23 -0.04 0.10 -0.04 1.64 1.89 1n02A23 LEU 87 HG 0.16 0.03 -0.04 -0.04 1.64 1.75 1n02A23 LEU 87 HD13 0.13 0.01 -0.11 -0.04 0.93 0.92 1n02A23 LEU 87 HD23 0.30 0.01 -0.18 -0.04 0.89 0.98 1n02A23 ASN 88 H 0.17 0.14 0.01 -0.55 8.53 8.30 1n02A23 ASN 88 HA 0.14 -0.03 0.39 -0.75 4.76 4.51 1n02A23 ASN 88 HB2 -0.07 0.00 0.14 -0.04 2.88 2.91 1n02A23 ASN 88 HB3 0.01 0.07 0.02 -0.04 2.79 2.85 1n02A23 ASN 88 HD21 -0.06 0.04 0.01 -0.04 7.03 6.98 1n02A23 ASN 88 HD22 -0.03 0.08 -0.07 -0.04 7.74 7.68 1n02A23 SER 89 H 0.07 0.03 -0.69 -0.55 8.46 7.32 1n02A23 SER 89 HA -0.03 -0.05 0.55 -0.75 4.49 4.20 1n02A23 SER 89 HB2 -0.12 0.04 -0.01 -0.04 3.95 3.83 1n02A23 SER 89 HB3 -0.09 0.07 -0.00 -0.04 3.93 3.86 1n02A23 VAL 90 H -0.14 0.01 -0.02 -0.55 8.24 7.54 1n02A23 VAL 90 HA -0.40 0.20 0.53 -0.75 4.13 3.70 1n02A23 VAL 90 HB -0.88 -0.03 0.05 -0.04 2.12 1.21 1n02A23 VAL 90 HG13 -1.03 -0.00 0.05 -0.04 0.97 -0.05 1n02A23 VAL 90 HG23 -0.45 0.04 0.04 -0.04 0.95 0.53 1n02A23 ILE 91 H -0.33 0.26 0.01 -0.55 8.25 7.64 1n02A23 ILE 91 HA -0.51 0.32 0.56 -0.75 4.18 3.80 1n02A23 ILE 91 HB -1.24 -0.09 -0.07 -0.04 1.89 0.45 1n02A23 ILE 91 HG12 -0.38 -0.01 -0.18 -0.04 1.49 0.87 1n02A23 ILE 91 HG13 -0.95 0.02 -0.24 -0.04 1.21 -0.00 1n02A23 ILE 91 HG23 -0.62 -0.04 -0.19 -0.04 0.93 0.04 1n02A23 ILE 91 HD13 -0.27 -0.01 -0.10 -0.04 0.88 0.46 1n02A23 GLU 92 H -0.16 0.33 0.38 -0.55 8.60 8.60 1n02A23 GLU 92 HA 0.08 0.11 0.53 -0.75 4.29 4.26 1n02A23 GLU 92 HB2 -0.05 0.18 -0.21 -0.04 2.09 1.96 1n02A23 GLU 92 HB3 -0.02 -0.08 -0.12 -0.04 1.99 1.73 1n02A23 GLU 92 HG2 0.00 -0.10 -0.06 -0.04 2.34 2.14 1n02A23 GLU 92 HG3 0.01 0.19 -0.00 -0.04 2.34 2.50 1n02A23 ASN 93 H 0.04 0.30 -0.01 -0.55 8.53 8.32 1n02A23 ASN 93 HA 0.03 0.27 0.81 -0.75 4.76 5.10 1n02A23 ASN 93 HB2 0.08 -0.01 -0.10 -0.04 2.88 2.82 1n02A23 ASN 93 HB3 0.02 0.07 0.17 -0.04 2.79 3.01 1n02A23 ASN 93 HD21 -0.03 -0.02 0.02 -0.04 7.03 6.97 1n02A23 ASN 93 HD22 -0.07 0.59 -0.07 -0.04 7.74 8.16 1n02A23 VAL 94 H 0.00 0.96 0.19 -0.55 8.24 8.84 1n02A23 VAL 94 HA -0.01 0.16 0.81 -0.75 4.13 4.34 1n02A23 VAL 94 HB 0.00 0.02 0.12 -0.04 2.12 2.22 1n02A23 VAL 94 HG13 -0.00 0.01 -0.10 -0.04 0.97 0.83 1n02A23 VAL 94 HG23 -0.00 0.01 -0.15 -0.04 0.95 0.77 1n02A23 ASP 95 H -0.01 0.30 0.11 -0.55 8.40 8.26 1n02A23 ASP 95 HA -0.03 -0.10 0.37 -0.75 4.63 4.12 1n02A23 ASP 95 HB2 -0.01 -0.01 -0.08 -0.04 2.71 2.57 1n02A23 ASP 95 HB3 -0.01 0.20 0.05 -0.04 2.70 2.90 1n02A23 GLY 96 H -0.02 0.04 -0.59 -0.55 8.43 7.31 1n02A23 GLY 96 HA2 -0.02 0.08 -0.08 -0.51 4.01 3.47 1n02A23 GLY 96 HA3 -0.02 0.13 0.56 -0.51 4.01 4.18 1n02A23 SER 97 H 0.00 -0.04 -0.28 -0.55 8.46 7.60 1n02A23 SER 97 HA 0.02 0.11 0.79 -0.75 4.49 4.66 1n02A23 SER 97 HB2 0.01 -0.00 -0.02 -0.04 3.95 3.90 1n02A23 SER 97 HB3 0.01 -0.01 0.03 -0.04 3.93 3.93 1n02A23 LEU 98 H 0.01 0.11 0.06 -0.55 8.37 8.01 1n02A23 LEU 98 HA -0.06 0.36 0.61 -0.75 4.35 4.51 1n02A23 LEU 98 HB2 -0.03 0.09 -0.09 -0.04 1.64 1.56 1n02A23 LEU 98 HB3 -0.18 -0.05 -0.12 -0.04 1.64 1.25 1n02A23 LEU 98 HG 0.00 -0.02 -0.24 -0.04 1.64 1.33 1n02A23 LEU 98 HD13 -0.09 -0.01 -0.30 -0.04 0.93 0.49 1n02A23 LEU 98 HD23 -0.03 -0.00 -0.34 -0.04 0.89 0.47 1n02A23 LYS 99 H -0.07 0.60 0.44 -0.55 8.42 8.84 1n02A23 LYS 99 HA 0.05 0.14 0.93 -0.75 4.32 4.69 1n02A23 LYS 99 HB2 -0.01 -0.02 -0.02 -0.04 1.87 1.78 1n02A23 LYS 99 HB3 0.01 0.11 -0.07 -0.04 1.79 1.80 1n02A23 LYS 99 HG2 0.03 0.09 -0.17 -0.04 1.46 1.36 1n02A23 LYS 99 HG3 0.01 -0.01 -0.17 -0.04 1.46 1.25 1n02A23 LYS 99 HD2 0.01 0.02 -0.04 -0.04 1.69 1.64 1n02A23 LYS 99 HD3 0.03 -0.01 0.01 -0.04 1.68 1.68 1n02A23 LYS 99 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 1n02A23 LYS 99 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1n02A23 TYR 100 H 0.15 0.12 0.15 -0.55 8.29 8.16 1n02A23 TYR 100 HA -0.18 0.36 0.71 -0.75 4.56 4.70 1n02A23 TYR 100 HB2 -0.07 -0.04 0.11 -0.04 3.06 3.01 1n02A23 TYR 100 HB3 -0.09 0.02 -0.07 -0.04 2.98 2.81 1n02A23 TYR 100 HD2 -0.37 -0.00 -0.12 -0.04 7.15 6.62 1n02A23 TYR 100 HE2 -0.26 -0.02 -0.12 -0.04 6.85 6.41 1n02A23 GLU 101 H -0.18 0.56 0.24 -0.55 8.60 8.67 1n02A23 GLU 101 HA -0.01 0.12 0.60 -0.75 4.29 4.25 1n02A23 GLU 101 HB2 -0.08 0.20 0.03 -0.04 2.09 2.20 1n02A23 GLU 101 HB3 -0.05 0.01 0.11 -0.04 1.99 2.02 1n02A23 GLU 101 HG2 -0.01 0.14 -0.41 -0.04 2.34 2.01 1n02A23 GLU 101 HG3 -0.03 -0.02 -0.16 -0.04 2.34 2.09