============================================================================= 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. TYR 3 0.840 19.739 -7.459 -8.853 -99.200 -91.000 HIS 8 0.900 19.570 -3.365 0.529 -99.200 -91.000 TRP 31 1.040 39.800 19.242 20.985 -99.200 -91.000 TRP6 31 1.020 40.822 19.881 23.042 -99.200 -91.000 TRP 35 1.040 40.608 28.895 19.556 -99.200 -91.000 TRP6 35 1.020 42.517 27.820 18.634 -99.200 -91.000 TRP 37 1.040 32.105 27.662 25.438 -99.200 -91.000 TRP6 37 1.020 31.534 25.327 25.627 -99.200 -91.000 PHE 38 1.000 41.453 28.596 27.828 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h00A1 ASN 1 HA -0.85 0.01 0.24 -0.75 4.76 3.40 3h00A1 ASN 1 HB2 -0.14 0.06 0.07 -0.04 2.88 2.82 3h00A1 ASN 1 HB3 -0.22 -0.03 -0.11 -0.04 2.79 2.38 3h00A1 ASN 1 HD21 0.01 0.03 0.04 -0.04 7.03 7.07 3h00A1 ASN 1 HD22 -0.03 0.04 0.05 -0.04 7.74 7.75 3h00A1 ASN 2 H -0.20 0.29 0.11 -0.55 8.53 8.18 3h00A1 ASN 2 HA -0.17 -0.06 0.24 -0.75 4.76 4.01 3h00A1 ASN 2 HB2 -0.08 0.05 0.16 -0.04 2.88 2.98 3h00A1 ASN 2 HB3 -0.07 0.06 0.08 -0.04 2.79 2.81 3h00A1 ASN 2 HD21 -0.02 0.02 0.03 -0.04 7.03 7.02 3h00A1 ASN 2 HD22 -0.05 -0.00 0.09 -0.04 7.74 7.73 3h00A1 TYR 3 H -0.46 0.13 -0.50 -0.55 8.29 6.91 3h00A1 TYR 3 HA -0.02 0.05 0.56 -0.75 4.56 4.40 3h00A1 TYR 3 HB2 -0.03 0.00 0.02 -0.04 3.06 3.02 3h00A1 TYR 3 HB3 -0.02 0.01 0.08 -0.04 2.98 3.02 3h00A1 TYR 3 HD2 -0.03 -0.02 -0.12 -0.04 7.15 6.94 3h00A1 TYR 3 HE2 -0.01 0.01 0.02 -0.04 6.85 6.83 3h00A1 THR 4 H -0.48 0.87 0.01 -0.55 8.28 8.14 3h00A1 THR 4 HA 0.02 0.07 0.41 -0.75 4.39 4.13 3h00A1 THR 4 HB -0.12 -0.06 0.08 -0.04 4.32 4.18 3h00A1 THR 4 HG23 0.05 0.00 -0.09 -0.04 1.22 1.13 3h00A1 SER 5 H -0.06 0.17 -0.05 -0.55 8.46 7.98 3h00A1 SER 5 HA 0.11 0.05 0.51 -0.75 4.49 4.40 3h00A1 SER 5 HB2 0.02 0.01 0.04 -0.04 3.95 3.98 3h00A1 SER 5 HB3 0.01 0.01 0.09 -0.04 3.93 4.00 3h00A1 LEU 6 H -0.01 0.41 -0.38 -0.55 8.37 7.84 3h00A1 LEU 6 HA 0.02 0.01 0.52 -0.75 4.35 4.14 3h00A1 LEU 6 HB2 0.03 0.11 0.20 -0.04 1.64 1.93 3h00A1 LEU 6 HB3 0.02 -0.02 0.07 -0.04 1.64 1.66 3h00A1 LEU 6 HG 0.00 -0.03 0.03 -0.04 1.64 1.60 3h00A1 LEU 6 HD13 0.02 -0.00 -0.04 -0.04 0.93 0.86 3h00A1 LEU 6 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87 3h00A1 ILE 7 H -0.04 0.33 -0.30 -0.55 8.25 7.69 3h00A1 ILE 7 HA -0.02 0.02 0.26 -0.75 4.18 3.69 3h00A1 ILE 7 HB -0.13 0.06 0.26 -0.04 1.89 2.04 3h00A1 ILE 7 HG12 -0.02 -0.04 0.03 -0.04 1.49 1.42 3h00A1 ILE 7 HG13 0.01 0.01 0.00 -0.04 1.21 1.18 3h00A1 ILE 7 HG23 -0.13 -0.02 -0.07 -0.04 0.93 0.67 3h00A1 ILE 7 HD13 0.01 -0.02 -0.05 -0.04 0.88 0.79 3h00A1 HIS 8 H -0.20 0.57 0.08 -0.55 8.41 8.31 3h00A1 HIS 8 HA 0.01 -0.03 0.59 -0.75 4.63 4.45 3h00A1 HIS 8 HB2 0.01 0.04 0.16 -0.04 3.26 3.43 3h00A1 HIS 8 HB3 0.01 -0.03 0.00 -0.04 3.20 3.14 3h00A1 HIS 8 HD2 0.01 -0.06 -0.12 -0.04 6.97 6.76 3h00A1 HIS 8 HE1 0.02 0.01 -0.01 -0.04 7.75 7.72 3h00A1 SER 9 H 0.08 0.79 -0.04 -0.55 8.46 8.74 3h00A1 SER 9 HA 0.05 -0.03 0.64 -0.75 4.49 4.39 3h00A1 SER 9 HB2 0.03 0.11 0.23 -0.04 3.95 4.28 3h00A1 SER 9 HB3 0.02 -0.04 0.04 -0.04 3.93 3.92 3h00A1 LEU 10 H 0.03 0.62 -0.11 -0.55 8.37 8.37 3h00A1 LEU 10 HA 0.02 -0.02 0.49 -0.75 4.35 4.09 3h00A1 LEU 10 HB2 0.01 0.15 0.14 -0.04 1.64 1.90 3h00A1 LEU 10 HB3 0.01 -0.05 0.01 -0.04 1.64 1.57 3h00A1 LEU 10 HG 0.01 0.04 0.06 -0.04 1.64 1.71 3h00A1 LEU 10 HD13 0.01 -0.01 0.00 -0.04 0.93 0.89 3h00A1 LEU 10 HD23 0.01 -0.02 -0.00 -0.04 0.89 0.84 3h00A1 ILE 11 H 0.06 0.46 -0.05 -0.55 8.25 8.17 3h00A1 ILE 11 HA 0.04 0.04 0.62 -0.75 4.18 4.12 3h00A1 ILE 11 HB 0.15 0.00 0.21 -0.04 1.89 2.21 3h00A1 ILE 11 HG12 0.04 -0.03 0.02 -0.04 1.49 1.49 3h00A1 ILE 11 HG13 0.04 0.19 0.00 -0.04 1.21 1.40 3h00A1 ILE 11 HG23 0.06 -0.02 -0.06 -0.04 0.93 0.88 3h00A1 ILE 11 HD13 0.08 -0.03 -0.08 -0.04 0.88 0.81 3h00A1 GLU 12 H 0.06 0.73 0.12 -0.55 8.60 8.97 3h00A1 GLU 12 HA 0.02 -0.01 0.50 -0.75 4.29 4.05 3h00A1 GLU 12 HB2 0.02 0.03 0.17 -0.04 2.09 2.27 3h00A1 GLU 12 HB3 0.02 0.06 0.20 -0.04 1.99 2.23 3h00A1 GLU 12 HG2 0.01 -0.04 -0.10 -0.04 2.34 2.16 3h00A1 GLU 12 HG3 0.01 -0.03 0.07 -0.04 2.34 2.34 3h00A1 GLU 13 H 0.02 0.65 0.03 -0.55 8.60 8.76 3h00A1 GLU 13 HA 0.01 -0.05 0.48 -0.75 4.29 3.98 3h00A1 GLU 13 HB2 0.01 0.01 0.13 -0.04 2.09 2.20 3h00A1 GLU 13 HB3 0.02 0.11 0.10 -0.04 1.99 2.17 3h00A1 GLU 13 HG2 0.01 -0.01 -0.07 -0.04 2.34 2.22 3h00A1 GLU 13 HG3 0.01 -0.04 0.06 -0.04 2.34 2.32 3h00A1 SER 14 H 0.02 0.40 -0.54 -0.55 8.46 7.80 3h00A1 SER 14 HA 0.01 0.05 0.55 -0.75 4.49 4.35 3h00A1 SER 14 HB2 0.01 -0.08 0.13 -0.04 3.95 3.97 3h00A1 SER 14 HB3 0.02 0.26 0.20 -0.04 3.93 4.36 3h00A1 GLN 15 H 0.02 0.54 -0.09 -0.55 8.47 8.39 3h00A1 GLN 15 HA 0.01 0.04 0.67 -0.75 4.36 4.33 3h00A1 GLN 15 HB2 0.01 0.12 0.25 -0.04 2.15 2.49 3h00A1 GLN 15 HB3 0.01 -0.06 0.05 -0.04 2.02 1.98 3h00A1 GLN 15 HG2 0.01 -0.04 0.02 -0.04 2.40 2.35 3h00A1 GLN 15 HG3 0.02 0.13 0.03 -0.04 2.39 2.53 3h00A1 GLN 15 HE21 0.02 -0.03 -0.03 -0.04 6.97 6.89 3h00A1 GLN 15 HE22 0.02 -0.00 -0.02 -0.04 7.69 7.64 3h00A1 ASN 16 H 0.01 0.55 0.08 -0.55 8.53 8.63 3h00A1 ASN 16 HA 0.01 0.01 0.28 -0.75 4.76 4.30 3h00A1 ASN 16 HB2 0.01 0.07 0.19 -0.04 2.88 3.11 3h00A1 ASN 16 HB3 0.01 -0.03 0.08 -0.04 2.79 2.82 3h00A1 ASN 16 HD21 0.01 -0.02 -0.03 -0.04 7.03 6.95 3h00A1 ASN 16 HD22 0.01 -0.00 0.01 -0.04 7.74 7.72 3h00A1 GLN 17 H 0.01 0.50 -0.27 -0.55 8.47 8.16 3h00A1 GLN 17 HA 0.01 -0.03 0.26 -0.75 4.36 3.84 3h00A1 GLN 17 HB2 0.01 0.21 0.14 -0.04 2.15 2.47 3h00A1 GLN 17 HB3 0.01 -0.03 -0.11 -0.04 2.02 1.84 3h00A1 GLN 17 HG2 0.01 0.05 0.09 -0.04 2.40 2.51 3h00A1 GLN 17 HG3 0.01 -0.01 0.02 -0.04 2.39 2.36 3h00A1 GLN 17 HE21 0.01 -0.02 0.02 -0.04 6.97 6.93 3h00A1 GLN 17 HE22 0.01 0.03 0.00 -0.04 7.69 7.68 3h00A1 GLN 18 H 0.01 0.49 -0.29 -0.55 8.47 8.13 3h00A1 GLN 18 HA 0.01 0.02 0.48 -0.75 4.36 4.11 3h00A1 GLN 18 HB2 0.01 -0.04 0.17 -0.04 2.15 2.24 3h00A1 GLN 18 HB3 0.01 0.26 0.31 -0.04 2.02 2.56 3h00A1 GLN 18 HG2 0.01 -0.02 0.00 -0.04 2.40 2.35 3h00A1 GLN 18 HG3 0.01 0.02 -0.42 -0.04 2.39 1.95 3h00A1 GLN 18 HE21 0.00 -0.02 0.03 -0.04 6.97 6.95 3h00A1 GLN 18 HE22 0.00 0.01 -0.03 -0.04 7.69 7.64 3h00A1 GLU 19 H 0.01 0.55 -0.24 -0.55 8.60 8.37 3h00A1 GLU 19 HA 0.01 0.03 0.60 -0.75 4.29 4.18 3h00A1 GLU 19 HB2 0.01 -0.02 0.07 -0.04 2.09 2.10 3h00A1 GLU 19 HB3 0.01 0.28 0.23 -0.04 1.99 2.46 3h00A1 GLU 19 HG2 0.01 0.00 -0.02 -0.04 2.34 2.28 3h00A1 GLU 19 HG3 0.01 -0.08 -0.14 -0.04 2.34 2.09 3h00A1 LYS 20 H 0.01 0.43 0.01 -0.55 8.42 8.31 3h00A1 LYS 20 HA 0.01 0.03 0.57 -0.75 4.32 4.18 3h00A1 LYS 20 HB2 0.01 0.15 0.14 -0.04 1.87 2.14 3h00A1 LYS 20 HB3 0.01 -0.03 0.03 -0.04 1.79 1.76 3h00A1 LYS 20 HG2 0.01 -0.03 0.03 -0.04 1.46 1.43 3h00A1 LYS 20 HG3 0.01 0.09 0.05 -0.04 1.46 1.56 3h00A1 LYS 20 HD2 0.01 -0.03 -0.07 -0.04 1.69 1.56 3h00A1 LYS 20 HD3 0.01 -0.01 -0.12 -0.04 1.68 1.52 3h00A1 LYS 20 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.94 3h00A1 LYS 20 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 3h00A1 ASN 21 H 0.01 0.37 -0.31 -0.55 8.53 8.05 3h00A1 ASN 21 HA 0.01 0.06 0.39 -0.75 4.76 4.46 3h00A1 ASN 21 HB2 0.00 0.09 0.16 -0.04 2.88 3.10 3h00A1 ASN 21 HB3 0.00 -0.03 0.04 -0.04 2.79 2.76 3h00A1 ASN 21 HD21 0.00 -0.07 -0.01 -0.04 7.03 6.91 3h00A1 ASN 21 HD22 0.00 -0.00 0.01 -0.04 7.74 7.71 3h00A1 GLU 22 H 0.01 0.39 -0.19 -0.55 8.60 8.26 3h00A1 GLU 22 HA 0.00 0.04 0.54 -0.75 4.29 4.12 3h00A1 GLU 22 HB2 0.00 0.14 0.20 -0.04 2.09 2.40 3h00A1 GLU 22 HB3 0.01 0.09 0.21 -0.04 1.99 2.25 3h00A1 GLU 22 HG2 0.01 -0.04 -0.13 -0.04 2.34 2.14 3h00A1 GLU 22 HG3 0.00 -0.03 0.07 -0.04 2.34 2.34 3h00A1 GLN 23 H 0.01 0.62 -0.06 -0.55 8.47 8.50 3h00A1 GLN 23 HA 0.01 -0.02 0.52 -0.75 4.36 4.11 3h00A1 GLN 23 HB2 0.01 0.18 0.21 -0.04 2.15 2.51 3h00A1 GLN 23 HB3 0.02 0.08 0.10 -0.04 2.02 2.17 3h00A1 GLN 23 HG2 0.01 0.00 0.04 -0.04 2.40 2.41 3h00A1 GLN 23 HG3 0.02 -0.02 -0.01 -0.04 2.39 2.33 3h00A1 GLN 23 HE21 0.01 0.01 0.01 -0.04 6.97 6.95 3h00A1 GLN 23 HE22 0.02 -0.01 0.03 -0.04 7.69 7.69 3h00A1 GLU 24 H 0.02 0.56 -0.18 -0.55 8.60 8.45 3h00A1 GLU 24 HA 0.04 0.01 0.70 -0.75 4.29 4.28 3h00A1 GLU 24 HB2 0.02 -0.04 0.11 -0.04 2.09 2.15 3h00A1 GLU 24 HB3 0.02 0.15 0.20 -0.04 1.99 2.32 3h00A1 GLU 24 HG2 0.02 -0.03 -0.05 -0.04 2.34 2.24 3h00A1 GLU 24 HG3 0.02 -0.04 0.05 -0.04 2.34 2.33 3h00A1 LEU 25 H 0.01 0.36 -0.39 -0.55 8.37 7.80 3h00A1 LEU 25 HA 0.01 0.03 0.54 -0.75 4.35 4.18 3h00A1 LEU 25 HB2 0.00 0.13 0.24 -0.04 1.64 1.96 3h00A1 LEU 25 HB3 -0.00 -0.07 0.02 -0.04 1.64 1.55 3h00A1 LEU 25 HG 0.00 0.16 0.06 -0.04 1.64 1.82 3h00A1 LEU 25 HD13 -0.00 -0.03 -0.03 -0.04 0.93 0.83 3h00A1 LEU 25 HD23 -0.00 -0.02 0.00 -0.04 0.89 0.83 3h00A1 LEU 26 H 0.01 0.76 0.13 -0.55 8.37 8.72 3h00A1 LEU 26 HA -0.00 0.02 0.70 -0.75 4.35 4.30 3h00A1 LEU 26 HB2 0.01 0.05 0.15 -0.04 1.64 1.81 3h00A1 LEU 26 HB3 -0.00 -0.04 0.02 -0.04 1.64 1.58 3h00A1 LEU 26 HG 0.00 0.12 0.08 -0.04 1.64 1.80 3h00A1 LEU 26 HD13 0.00 -0.02 -0.06 -0.04 0.93 0.82 3h00A1 LEU 26 HD23 -0.00 -0.01 0.04 -0.04 0.89 0.88 3h00A1 GLU 27 H 0.03 0.56 -0.08 -0.55 8.60 8.57 3h00A1 GLU 27 HA 0.03 0.02 0.64 -0.75 4.29 4.22 3h00A1 GLU 27 HB2 0.09 0.11 0.14 -0.04 2.09 2.39 3h00A1 GLU 27 HB3 0.17 -0.04 0.05 -0.04 1.99 2.12 3h00A1 GLU 27 HG2 0.04 0.22 0.09 -0.04 2.34 2.65 3h00A1 GLU 27 HG3 0.07 -0.03 0.03 -0.04 2.34 2.38 3h00A1 LEU 28 H 0.07 0.49 -0.12 -0.55 8.37 8.26 3h00A1 LEU 28 HA 0.19 0.01 0.71 -0.75 4.35 4.52 3h00A1 LEU 28 HB2 0.02 0.17 0.16 -0.04 1.64 1.95 3h00A1 LEU 28 HB3 0.02 -0.07 0.06 -0.04 1.64 1.61 3h00A1 LEU 28 HG 0.07 0.05 0.14 -0.04 1.64 1.86 3h00A1 LEU 28 HD13 0.01 -0.01 0.02 -0.04 0.93 0.90 3h00A1 LEU 28 HD23 0.04 -0.02 0.04 -0.04 0.89 0.91 3h00A1 ASP 29 H 0.01 0.41 -0.21 -0.55 8.40 8.06 3h00A1 ASP 29 HA -0.04 0.05 0.65 -0.75 4.63 4.53 3h00A1 ASP 29 HB2 -0.03 0.02 0.13 -0.04 2.71 2.79 3h00A1 ASP 29 HB3 -0.03 0.10 0.20 -0.04 2.70 2.93 3h00A1 LYS 30 H -0.07 0.52 -0.06 -0.55 8.42 8.25 3h00A1 LYS 30 HA -0.24 0.03 0.64 -0.75 4.32 4.00 3h00A1 LYS 30 HB2 -0.15 0.04 0.18 -0.04 1.87 1.89 3h00A1 LYS 30 HB3 -0.23 0.27 0.24 -0.04 1.79 2.02 3h00A1 LYS 30 HG2 -0.89 -0.01 -0.25 -0.04 1.46 0.26 3h00A1 LYS 30 HG3 -0.34 -0.04 0.02 -0.04 1.46 1.06 3h00A1 LYS 30 HD2 -0.24 -0.03 0.00 -0.04 1.69 1.38 3h00A1 LYS 30 HD3 -0.14 -0.00 0.04 -0.04 1.68 1.53 3h00A1 LYS 30 HE2 -0.09 0.09 0.11 -0.04 2.99 3.06 3h00A1 LYS 30 HE3 -0.64 -0.02 -0.00 -0.04 2.99 2.28 3h00A1 TRP 31 H -0.02 0.45 -0.06 -0.55 7.97 7.80 3h00A1 TRP 31 HA 0.00 0.05 0.68 -0.75 4.62 4.60 3h00A1 TRP 31 HB2 0.01 0.07 0.13 -0.04 3.23 3.40 3h00A1 TRP 31 HB3 0.09 -0.02 0.03 -0.04 3.23 3.29 3h00A1 TRP 31 HD1 0.01 0.18 0.08 -0.04 7.22 7.44 3h00A1 TRP 31 HE1 0.01 -0.02 0.01 -0.04 10.20 10.17 3h00A1 TRP 31 HE3 0.04 -0.03 0.07 -0.04 7.59 7.63 3h00A1 TRP 31 HZ2 0.02 -0.01 -0.00 -0.04 7.44 7.41 3h00A1 TRP 31 HZ3 -0.02 0.01 -0.01 -0.04 7.13 7.07 3h00A1 TRP 31 HH2 0.02 0.00 -0.01 -0.04 7.19 7.16 3h00A1 ALA 32 H 0.05 0.45 -0.22 -0.55 8.40 8.13 3h00A1 ALA 32 HA 0.04 0.08 0.73 -0.75 4.34 4.43 3h00A1 ALA 32 HB3 -0.10 0.02 0.10 -0.04 1.41 1.39 3h00A1 SER 33 H -0.24 0.53 -0.10 -0.55 8.46 8.11 3h00A1 SER 33 HA -0.65 0.02 0.54 -0.75 4.49 3.65 3h00A1 SER 33 HB2 -0.50 0.18 0.33 -0.04 3.95 3.92 3h00A1 SER 33 HB3 -1.50 -0.04 0.02 -0.04 3.93 2.36 3h00A1 LEU 34 H -0.32 0.55 -0.08 -0.55 8.37 7.98 3h00A1 LEU 34 HA 0.05 0.01 0.42 -0.75 4.35 4.07 3h00A1 LEU 34 HB2 -0.03 0.07 0.13 -0.04 1.64 1.76 3h00A1 LEU 34 HB3 0.06 -0.03 0.00 -0.04 1.64 1.63 3h00A1 LEU 34 HG -0.39 0.18 0.05 -0.04 1.64 1.43 3h00A1 LEU 34 HD13 -1.04 -0.02 -0.04 -0.04 0.93 -0.21 3h00A1 LEU 34 HD23 0.08 -0.01 -0.01 -0.04 0.89 0.91 3h00A1 TRP 35 H 0.21 0.31 -0.41 -0.55 7.97 7.53 3h00A1 TRP 35 HA -0.06 -0.02 0.36 -0.75 4.62 4.15 3h00A1 TRP 35 HB2 0.02 0.20 0.27 -0.04 3.23 3.68 3h00A1 TRP 35 HB3 -0.05 0.15 0.25 -0.04 3.23 3.53 3h00A1 TRP 35 HD1 -0.01 0.02 -0.26 -0.04 7.22 6.93 3h00A1 TRP 35 HE1 -0.01 -0.03 -0.01 -0.04 10.20 10.11 3h00A1 TRP 35 HE3 0.01 0.07 0.02 -0.04 7.59 7.65 3h00A1 TRP 35 HZ2 -0.03 -0.02 0.00 -0.04 7.44 7.36 3h00A1 TRP 35 HZ3 -0.07 -0.02 0.00 -0.04 7.13 7.00 3h00A1 TRP 35 HH2 -0.05 -0.02 0.00 -0.04 7.19 7.08 3h00A1 ASN 36 H 0.08 0.52 -0.18 -0.55 8.53 8.40 3h00A1 ASN 36 HA 0.23 -0.04 0.34 -0.75 4.76 4.54 3h00A1 ASN 36 HB2 -0.32 0.11 0.19 -0.04 2.88 2.82 3h00A1 ASN 36 HB3 0.01 -0.05 -0.08 -0.04 2.79 2.62 3h00A1 ASN 36 HD21 -0.07 -0.06 -0.03 -0.04 7.03 6.83 3h00A1 ASN 36 HD22 -0.13 -0.02 -0.01 -0.04 7.74 7.54 3h00A1 TRP 37 H 0.10 0.42 -0.20 -0.55 7.97 7.74 3h00A1 TRP 37 HA 0.09 0.02 0.39 -0.75 4.62 4.36 3h00A1 TRP 37 HB2 0.11 0.04 0.07 -0.04 3.23 3.41 3h00A1 TRP 37 HB3 0.05 -0.05 -0.05 -0.04 3.23 3.15 3h00A1 TRP 37 HD1 0.05 0.00 -0.06 -0.04 7.22 7.17 3h00A1 TRP 37 HE1 0.03 -0.04 -0.01 -0.04 10.20 10.13 3h00A1 TRP 37 HE3 0.02 -0.00 -0.09 -0.04 7.59 7.47 3h00A1 TRP 37 HZ2 0.00 -0.02 -0.01 -0.04 7.44 7.37 3h00A1 TRP 37 HZ3 -0.04 -0.03 -0.05 -0.04 7.13 6.98 3h00A1 TRP 37 HH2 -0.02 -0.03 -0.02 -0.04 7.19 7.09 3h00A1 PHE 38 H 0.55 0.36 -0.03 -0.55 8.34 8.67 3h00A1 PHE 38 HA 0.09 -0.01 0.66 -0.75 4.62 4.60 3h00A1 PHE 38 HB2 0.04 0.25 0.14 -0.04 3.15 3.55 3h00A1 PHE 38 HB3 -0.00 -0.03 0.01 -0.04 3.06 3.00 3h00A1 PHE 38 HD2 0.02 0.03 -0.00 -0.04 7.28 7.28 3h00A1 PHE 38 HE2 0.01 -0.04 -0.00 -0.04 7.38 7.30 3h00A1 PHE 38 HZ 0.00 -0.04 0.00 -0.04 7.32 7.24 3h00A1 ASN 39 H 0.26 0.29 -0.28 -0.55 8.53 8.26 3h00A1 ASN 39 HA 0.17 0.08 -0.44 -0.75 4.76 3.82 3h00A1 ASN 39 HB2 0.18 0.12 0.07 -0.04 2.88 3.21 3h00A1 ASN 39 HB3 0.12 -0.04 0.02 -0.04 2.79 2.85 3h00A1 ASN 39 HD21 -0.45 -0.08 0.05 -0.04 7.03 6.51 3h00A1 ASN 39 HD22 -0.05 0.19 0.08 -0.04 7.74 7.92