============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 9 0.840 -27.195 17.437 -19.716 -99.200 -91.000 HIS 26 0.900 -32.127 -7.617 -15.359 -99.200 -91.000 PHE 29 1.000 -29.138 -8.623 -7.756 -99.200 -91.000 PHE 36 1.000 -25.556 -22.124 -7.594 -99.200 -91.000 HIS 41 0.900 -23.260 -27.505 -15.920 -99.200 -91.000 PHE 43 1.000 -19.009 -27.372 -5.883 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3he4H1 ASN 1 HA 0.01 0.01 0.18 -0.75 4.76 4.20 3he4H1 ASN 1 HB2 -0.00 0.03 0.05 -0.04 2.88 2.92 3he4H1 ASN 1 HB3 -0.00 -0.06 0.04 -0.04 2.79 2.73 3he4H1 ASN 1 HD21 0.00 0.01 -0.01 -0.04 7.03 6.99 3he4H1 ASN 1 HD22 0.00 0.01 -0.00 -0.04 7.74 7.71 3he4H1 THR 2 H 0.00 0.16 0.10 -0.55 8.28 8.00 3he4H1 THR 2 HA 0.01 0.08 0.26 -0.75 4.39 3.97 3he4H1 THR 2 HB 0.00 -0.02 0.19 -0.04 4.32 4.46 3he4H1 THR 2 HG23 0.01 -0.07 0.01 -0.04 1.22 1.13 3he4H1 VAL 3 H 0.01 0.18 0.22 -0.55 8.24 8.10 3he4H1 VAL 3 HA 0.02 0.14 0.45 -0.75 4.13 3.98 3he4H1 VAL 3 HB 0.01 -0.04 0.15 -0.04 2.12 2.19 3he4H1 VAL 3 HG13 0.01 0.01 -0.07 -0.04 0.97 0.88 3he4H1 VAL 3 HG23 0.01 0.03 0.10 -0.04 0.95 1.04 3he4H1 LYS 4 H 0.01 0.06 -0.16 -0.55 8.42 7.77 3he4H1 LYS 4 HA 0.01 0.12 0.48 -0.75 4.32 4.18 3he4H1 LYS 4 HB2 0.01 0.03 0.08 -0.04 1.87 1.95 3he4H1 LYS 4 HB3 0.01 -0.04 0.07 -0.04 1.79 1.78 3he4H1 LYS 4 HG2 0.01 0.02 -0.19 -0.04 1.46 1.25 3he4H1 LYS 4 HG3 0.01 0.01 0.03 -0.04 1.46 1.47 3he4H1 LYS 4 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 3he4H1 LYS 4 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.64 3he4H1 LYS 4 HE2 0.01 0.00 -0.03 -0.04 2.99 2.92 3he4H1 LYS 4 HE3 0.01 0.01 -0.01 -0.04 2.99 2.95 3he4H1 GLU 5 H 0.01 0.03 -0.21 -0.55 8.60 7.89 3he4H1 GLU 5 HA 0.02 0.05 0.40 -0.75 4.29 4.00 3he4H1 GLU 5 HB2 0.01 0.17 0.11 -0.04 2.09 2.34 3he4H1 GLU 5 HB3 0.00 0.03 0.02 -0.04 1.99 2.01 3he4H1 GLU 5 HG2 -0.00 0.03 0.05 -0.04 2.34 2.38 3he4H1 GLU 5 HG3 0.00 -0.14 0.09 -0.04 2.34 2.26 3he4H1 LEU 6 H 0.04 0.65 -0.15 -0.55 8.37 8.36 3he4H1 LEU 6 HA 0.12 0.02 0.36 -0.75 4.35 4.09 3he4H1 LEU 6 HB2 0.03 0.08 0.10 -0.04 1.64 1.82 3he4H1 LEU 6 HB3 0.05 -0.04 -0.04 -0.04 1.64 1.57 3he4H1 LEU 6 HG 0.04 0.07 -0.14 -0.04 1.64 1.57 3he4H1 LEU 6 HD13 0.03 -0.01 -0.08 -0.04 0.93 0.83 3he4H1 LEU 6 HD23 0.09 -0.02 -0.02 -0.04 0.89 0.90 3he4H1 LYS 7 H 0.03 0.46 -0.19 -0.55 8.42 8.17 3he4H1 LYS 7 HA 0.02 0.03 0.44 -0.75 4.32 4.06 3he4H1 LYS 7 HB2 0.02 0.08 0.09 -0.04 1.87 2.02 3he4H1 LYS 7 HB3 0.01 -0.03 0.07 -0.04 1.79 1.80 3he4H1 LYS 7 HG2 0.01 -0.06 0.05 -0.04 1.46 1.42 3he4H1 LYS 7 HG3 0.02 0.46 0.18 -0.04 1.46 2.07 3he4H1 LYS 7 HD2 0.01 -0.02 0.00 -0.04 1.69 1.64 3he4H1 LYS 7 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 3he4H1 LYS 7 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 3he4H1 LYS 7 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 3he4H1 ASN 8 H 0.05 0.41 -0.22 -0.55 8.53 8.22 3he4H1 ASN 8 HA 0.03 0.05 0.56 -0.75 4.76 4.65 3he4H1 ASN 8 HB2 0.05 0.18 0.22 -0.04 2.88 3.29 3he4H1 ASN 8 HB3 0.06 -0.02 -0.03 -0.04 2.79 2.76 3he4H1 ASN 8 HD21 0.02 -0.02 -0.00 -0.04 7.03 6.99 3he4H1 ASN 8 HD22 0.02 -0.01 0.00 -0.04 7.74 7.72 3he4H1 TYR 9 H 0.17 0.54 -0.02 -0.55 8.29 8.42 3he4H1 TYR 9 HA -0.00 0.02 0.48 -0.75 4.56 4.31 3he4H1 TYR 9 HB2 -0.00 0.04 0.11 -0.04 3.06 3.16 3he4H1 TYR 9 HB3 -0.00 0.13 0.14 -0.04 2.98 3.21 3he4H1 TYR 9 HD2 -0.00 -0.00 0.04 -0.04 7.15 7.15 3he4H1 TYR 9 HE2 -0.00 0.01 -0.01 -0.04 6.85 6.80 3he4H1 ILE 10 H 0.03 0.56 -0.15 -0.55 8.25 8.14 3he4H1 ILE 10 HA -0.21 0.00 0.48 -0.75 4.18 3.69 3he4H1 ILE 10 HB -0.02 0.09 0.19 -0.04 1.89 2.12 3he4H1 ILE 10 HG12 -0.08 -0.06 0.04 -0.04 1.49 1.36 3he4H1 ILE 10 HG13 -0.02 0.19 0.08 -0.04 1.21 1.42 3he4H1 ILE 10 HG23 -0.04 -0.01 -0.12 -0.04 0.93 0.71 3he4H1 ILE 10 HD13 -0.01 -0.02 -0.05 -0.04 0.88 0.76 3he4H1 GLN 11 H -0.01 0.50 -0.25 -0.55 8.47 8.17 3he4H1 GLN 11 HA -0.02 -0.01 0.44 -0.75 4.36 4.02 3he4H1 GLN 11 HB2 0.00 0.04 0.19 -0.04 2.15 2.34 3he4H1 GLN 11 HB3 0.02 0.30 0.25 -0.04 2.02 2.54 3he4H1 GLN 11 HG2 0.01 -0.02 0.02 -0.04 2.40 2.37 3he4H1 GLN 11 HG3 0.01 -0.02 -0.22 -0.04 2.39 2.12 3he4H1 GLN 11 HE21 -0.00 -0.00 0.02 -0.04 6.97 6.94 3he4H1 GLN 11 HE22 0.00 -0.00 -0.01 -0.04 7.69 7.63 3he4H1 GLU 12 H 0.01 0.38 -0.27 -0.55 8.60 8.17 3he4H1 GLU 12 HA 0.01 0.02 0.51 -0.75 4.29 4.08 3he4H1 GLU 12 HB2 0.10 0.16 0.19 -0.04 2.09 2.50 3he4H1 GLU 12 HB3 0.07 -0.06 0.06 -0.04 1.99 2.01 3he4H1 GLU 12 HG2 0.05 -0.05 0.04 -0.04 2.34 2.34 3he4H1 GLU 12 HG3 0.07 0.24 0.12 -0.04 2.34 2.73 3he4H1 LEU 13 H -0.20 0.66 0.03 -0.55 8.37 8.31 3he4H1 LEU 13 HA -0.12 -0.01 0.46 -0.75 4.35 3.92 3he4H1 LEU 13 HB2 -0.27 0.10 0.24 -0.04 1.64 1.67 3he4H1 LEU 13 HB3 -0.18 -0.05 0.04 -0.04 1.64 1.41 3he4H1 LEU 13 HG -0.96 0.11 0.07 -0.04 1.64 0.82 3he4H1 LEU 13 HD13 -0.60 -0.02 -0.04 -0.04 0.93 0.24 3he4H1 LEU 13 HD23 -0.16 -0.02 0.03 -0.04 0.89 0.70 3he4H1 GLU 14 H -0.08 0.65 -0.16 -0.55 8.60 8.48 3he4H1 GLU 14 HA -0.04 0.02 0.50 -0.75 4.29 4.01 3he4H1 GLU 14 HB2 -0.04 0.15 0.13 -0.04 2.09 2.29 3he4H1 GLU 14 HB3 -0.03 -0.04 0.02 -0.04 1.99 1.91 3he4H1 GLU 14 HG2 -0.03 -0.04 0.04 -0.04 2.34 2.27 3he4H1 GLU 14 HG3 -0.05 -0.02 0.01 -0.04 2.34 2.23 3he4H1 GLU 15 H -0.03 0.37 -0.28 -0.55 8.60 8.12 3he4H1 GLU 15 HA -0.01 0.04 0.57 -0.75 4.29 4.13 3he4H1 GLU 15 HB2 -0.01 0.16 0.28 -0.04 2.09 2.49 3he4H1 GLU 15 HB3 -0.00 -0.06 0.03 -0.04 1.99 1.91 3he4H1 GLU 15 HG2 -0.00 -0.06 0.07 -0.04 2.34 2.30 3he4H1 GLU 15 HG3 -0.01 0.26 0.13 -0.04 2.34 2.68 3he4H1 ARG 16 H -0.02 0.62 0.02 -0.55 8.46 8.53 3he4H1 ARG 16 HA -0.00 0.01 0.50 -0.75 4.34 4.09 3he4H1 ARG 16 HB2 0.00 0.01 0.12 -0.04 1.90 2.00 3he4H1 ARG 16 HB3 -0.02 0.12 0.15 -0.04 1.80 2.02 3he4H1 ARG 16 HG2 -0.01 0.01 -0.14 -0.04 1.67 1.50 3he4H1 ARG 16 HG3 -0.00 -0.08 0.08 -0.04 1.67 1.62 3he4H1 ARG 16 HD2 0.01 -0.00 0.02 -0.04 3.22 3.21 3he4H1 ARG 16 HD3 0.01 0.02 0.00 -0.04 3.22 3.21 3he4H1 ASN 17 H -0.03 0.56 -0.17 -0.55 8.53 8.35 3he4H1 ASN 17 HA -0.02 -0.00 0.50 -0.75 4.76 4.48 3he4H1 ASN 17 HB2 -0.03 0.15 0.18 -0.04 2.88 3.14 3he4H1 ASN 17 HB3 -0.02 0.12 0.13 -0.04 2.79 2.98 3he4H1 ASN 17 HD21 -0.02 -0.01 0.02 -0.04 7.03 6.98 3he4H1 ASN 17 HD22 -0.02 0.00 0.06 -0.04 7.74 7.74 3he4H1 ALA 18 H -0.01 0.49 -0.26 -0.55 8.40 8.07 3he4H1 ALA 18 HA -0.01 -0.01 0.47 -0.75 4.34 4.05 3he4H1 ALA 18 HB3 -0.01 0.06 0.16 -0.04 1.41 1.59 3he4H1 GLU 19 H -0.01 0.50 -0.08 -0.55 8.60 8.46 3he4H1 GLU 19 HA -0.00 0.00 0.46 -0.75 4.29 3.99 3he4H1 GLU 19 HB2 -0.00 0.09 0.24 -0.04 2.09 2.37 3he4H1 GLU 19 HB3 -0.01 -0.05 0.02 -0.04 1.99 1.91 3he4H1 GLU 19 HG2 -0.01 -0.04 0.05 -0.04 2.34 2.30 3he4H1 GLU 19 HG3 -0.00 0.18 0.08 -0.04 2.34 2.56 3he4H1 LEU 20 H -0.01 0.81 -0.03 -0.55 8.37 8.60 3he4H1 LEU 20 HA -0.00 -0.02 0.46 -0.75 4.35 4.04 3he4H1 LEU 20 HB2 -0.01 0.09 0.21 -0.04 1.64 1.89 3he4H1 LEU 20 HB3 -0.01 -0.05 0.03 -0.04 1.64 1.57 3he4H1 LEU 20 HG -0.00 0.13 0.08 -0.04 1.64 1.81 3he4H1 LEU 20 HD13 -0.00 -0.02 -0.04 -0.04 0.93 0.83 3he4H1 LEU 20 HD23 0.00 -0.02 0.01 -0.04 0.89 0.84 3he4H1 LYS 21 H -0.01 0.68 -0.04 -0.55 8.42 8.50 3he4H1 LYS 21 HA -0.01 -0.02 0.42 -0.75 4.32 3.95 3he4H1 LYS 21 HB2 -0.01 0.14 0.19 -0.04 1.87 2.15 3he4H1 LYS 21 HB3 -0.01 -0.05 0.01 -0.04 1.79 1.70 3he4H1 LYS 21 HG2 -0.01 -0.06 0.06 -0.04 1.46 1.40 3he4H1 LYS 21 HG3 -0.01 0.11 0.10 -0.04 1.46 1.62 3he4H1 LYS 21 HD2 -0.01 0.02 -0.04 -0.04 1.69 1.61 3he4H1 LYS 21 HD3 -0.01 -0.03 0.00 -0.04 1.68 1.61 3he4H1 LYS 21 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.92 3he4H1 LYS 21 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.92 3he4H1 ASN 22 H 0.00 0.53 -0.23 -0.55 8.53 8.29 3he4H1 ASN 22 HA 0.02 -0.00 0.50 -0.75 4.76 4.53 3he4H1 ASN 22 HB2 0.00 0.25 0.25 -0.04 2.88 3.34 3he4H1 ASN 22 HB3 0.00 -0.02 0.03 -0.04 2.79 2.76 3he4H1 ASN 22 HD21 0.01 -0.03 0.01 -0.04 7.03 6.98 3he4H1 ASN 22 HD22 0.00 0.00 0.01 -0.04 7.74 7.71 3he4H1 LEU 23 H 0.00 0.67 0.07 -0.55 8.37 8.56 3he4H1 LEU 23 HA 0.03 -0.02 0.48 -0.75 4.35 4.08 3he4H1 LEU 23 HB2 -0.00 0.04 0.17 -0.04 1.64 1.81 3he4H1 LEU 23 HB3 0.01 0.11 0.21 -0.04 1.64 1.92 3he4H1 LEU 23 HG 0.03 -0.02 -0.15 -0.04 1.64 1.46 3he4H1 LEU 23 HD13 0.03 -0.02 0.08 -0.04 0.93 0.97 3he4H1 LEU 23 HD23 0.01 -0.00 0.00 -0.04 0.89 0.86 3he4H1 LYS 24 H 0.00 0.77 -0.13 -0.55 8.42 8.51 3he4H1 LYS 24 HA -0.01 -0.03 0.38 -0.75 4.32 3.91 3he4H1 LYS 24 HB2 -0.01 0.01 0.10 -0.04 1.87 1.93 3he4H1 LYS 24 HB3 -0.03 0.15 0.17 -0.04 1.79 2.05 3he4H1 LYS 24 HG2 -0.06 -0.01 -0.21 -0.04 1.46 1.13 3he4H1 LYS 24 HG3 -0.03 -0.05 0.03 -0.04 1.46 1.37 3he4H1 LYS 24 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 3he4H1 LYS 24 HD3 -0.03 0.02 -0.01 -0.04 1.68 1.62 3he4H1 LYS 24 HE2 -0.05 -0.01 -0.03 -0.04 2.99 2.86 3he4H1 LYS 24 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 3he4H1 GLU 25 H -0.02 0.55 -0.15 -0.55 8.60 8.43 3he4H1 GLU 25 HA -0.26 -0.00 0.47 -0.75 4.29 3.74 3he4H1 GLU 25 HB2 -0.06 0.12 0.19 -0.04 2.09 2.30 3he4H1 GLU 25 HB3 0.01 0.08 0.16 -0.04 1.99 2.19 3he4H1 GLU 25 HG2 -0.31 -0.05 -0.02 -0.04 2.34 1.93 3he4H1 GLU 25 HG3 -0.33 -0.04 0.09 -0.04 2.34 2.02 3he4H1 HIS 26 H 0.11 0.60 -0.07 -0.55 8.41 8.51 3he4H1 HIS 26 HA 0.17 -0.00 0.52 -0.75 4.63 4.56 3he4H1 HIS 26 HB2 0.06 0.02 0.14 -0.04 3.26 3.44 3he4H1 HIS 26 HB3 0.02 0.16 0.26 -0.04 3.20 3.59 3he4H1 HIS 26 HD2 0.08 -0.00 0.03 -0.04 6.97 7.03 3he4H1 HIS 26 HE1 0.03 -0.00 -0.03 -0.04 7.75 7.70 3he4H1 LEU 27 H 0.09 0.70 0.02 -0.55 8.37 8.63 3he4H1 LEU 27 HA -0.05 -0.02 0.44 -0.75 4.35 3.97 3he4H1 LEU 27 HB2 -0.00 0.13 0.10 -0.04 1.64 1.83 3he4H1 LEU 27 HB3 0.01 -0.06 0.04 -0.04 1.64 1.58 3he4H1 LEU 27 HG 0.11 0.22 0.08 -0.04 1.64 2.01 3he4H1 LEU 27 HD13 0.03 -0.02 -0.03 -0.04 0.93 0.87 3he4H1 LEU 27 HD23 0.11 -0.02 0.01 -0.04 0.89 0.94 3he4H1 LYS 28 H -0.13 0.46 -0.36 -0.55 8.42 7.83 3he4H1 LYS 28 HA -0.09 -0.01 0.46 -0.75 4.32 3.93 3he4H1 LYS 28 HB2 -0.19 0.16 0.19 -0.04 1.87 1.99 3he4H1 LYS 28 HB3 -0.49 0.17 0.25 -0.04 1.79 1.68 3he4H1 LYS 28 HG2 -0.20 -0.04 -0.09 -0.04 1.46 1.09 3he4H1 LYS 28 HG3 -0.12 -0.04 0.05 -0.04 1.46 1.31 3he4H1 LYS 28 HD2 -0.15 -0.03 -0.00 -0.04 1.69 1.46 3he4H1 LYS 28 HD3 -0.19 -0.00 0.01 -0.04 1.68 1.46 3he4H1 LYS 28 HE2 -0.78 0.12 0.13 -0.04 2.99 2.42 3he4H1 LYS 28 HE3 -0.66 -0.03 -0.00 -0.04 2.99 2.26 3he4H1 PHE 29 H -0.29 0.59 -0.02 -0.55 8.34 8.07 3he4H1 PHE 29 HA -0.04 -0.00 0.42 -0.75 4.62 4.25 3he4H1 PHE 29 HB2 -0.11 0.12 0.22 -0.04 3.15 3.35 3he4H1 PHE 29 HB3 -0.07 -0.06 0.04 -0.04 3.06 2.94 3he4H1 PHE 29 HD2 -0.02 -0.03 0.03 -0.04 7.28 7.22 3he4H1 PHE 29 HE2 -0.00 -0.03 -0.01 -0.04 7.38 7.29 3he4H1 PHE 29 HZ -0.01 -0.02 0.01 -0.04 7.32 7.26 3he4H1 ALA 30 H -0.05 0.62 -0.04 -0.55 8.40 8.39 3he4H1 ALA 30 HA -0.02 -0.01 0.43 -0.75 4.34 3.98 3he4H1 ALA 30 HB3 -0.12 0.02 0.10 -0.04 1.41 1.37 3he4H1 LYS 31 H -0.01 0.69 -0.16 -0.55 8.42 8.38 3he4H1 LYS 31 HA 0.02 -0.01 0.51 -0.75 4.32 4.07 3he4H1 LYS 31 HB2 -0.00 0.02 0.16 -0.04 1.87 2.00 3he4H1 LYS 31 HB3 -0.01 0.18 0.22 -0.04 1.79 2.15 3he4H1 LYS 31 HG2 0.02 -0.03 -0.25 -0.04 1.46 1.16 3he4H1 LYS 31 HG3 0.02 -0.05 0.05 -0.04 1.46 1.43 3he4H1 LYS 31 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.65 3he4H1 LYS 31 HD3 -0.00 0.03 0.01 -0.04 1.68 1.68 3he4H1 LYS 31 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 3he4H1 LYS 31 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.94 3he4H1 ALA 32 H 0.04 0.56 -0.08 -0.55 8.40 8.37 3he4H1 ALA 32 HA 0.06 -0.02 0.44 -0.75 4.34 4.07 3he4H1 ALA 32 HB3 0.08 0.05 0.15 -0.04 1.41 1.64 3he4H1 GLU 33 H 0.05 0.54 -0.16 -0.55 8.60 8.49 3he4H1 GLU 33 HA 0.07 0.01 0.46 -0.75 4.29 4.08 3he4H1 GLU 33 HB2 0.03 0.16 0.15 -0.04 2.09 2.39 3he4H1 GLU 33 HB3 0.03 -0.05 0.04 -0.04 1.99 1.97 3he4H1 GLU 33 HG2 -0.02 -0.05 0.03 -0.04 2.34 2.25 3he4H1 GLU 33 HG3 0.02 0.21 0.04 -0.04 2.34 2.57 3he4H1 LEU 34 H 0.05 0.48 -0.13 -0.55 8.37 8.23 3he4H1 LEU 34 HA 0.07 0.03 0.61 -0.75 4.35 4.30 3he4H1 LEU 34 HB2 0.04 0.16 0.25 -0.04 1.64 2.04 3he4H1 LEU 34 HB3 0.04 -0.05 0.03 -0.04 1.64 1.63 3he4H1 LEU 34 HG 0.03 0.05 0.07 -0.04 1.64 1.75 3he4H1 LEU 34 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.89 3he4H1 LEU 34 HD23 0.04 -0.01 0.03 -0.04 0.89 0.91 3he4H1 GLU 35 H 0.07 0.66 -0.01 -0.55 8.60 8.78 3he4H1 GLU 35 HA 0.06 0.00 0.39 -0.75 4.29 3.98 3he4H1 GLU 35 HB2 0.08 0.12 0.18 -0.04 2.09 2.44 3he4H1 GLU 35 HB3 0.07 -0.05 0.03 -0.04 1.99 2.00 3he4H1 GLU 35 HG2 0.04 -0.05 0.04 -0.04 2.34 2.33 3he4H1 GLU 35 HG3 0.04 0.16 0.06 -0.04 2.34 2.56 3he4H1 PHE 36 H 0.20 0.40 -0.36 -0.55 8.34 8.03 3he4H1 PHE 36 HA 0.02 0.05 0.56 -0.75 4.62 4.49 3he4H1 PHE 36 HB2 0.00 0.05 0.11 -0.04 3.15 3.27 3he4H1 PHE 36 HB3 -0.00 0.09 0.16 -0.04 3.06 3.27 3he4H1 PHE 36 HD2 -0.02 0.02 -0.08 -0.04 7.28 7.16 3he4H1 PHE 36 HE2 -0.07 -0.01 -0.04 -0.04 7.38 7.23 3he4H1 PHE 36 HZ -0.08 -0.01 -0.03 -0.04 7.32 7.16 3he4H1 GLU 37 H 0.16 0.56 -0.00 -0.55 8.60 8.77 3he4H1 GLU 37 HA -0.06 0.01 0.39 -0.75 4.29 3.87 3he4H1 GLU 37 HB2 0.08 0.03 0.19 -0.04 2.09 2.35 3he4H1 GLU 37 HB3 0.06 0.07 0.21 -0.04 1.99 2.30 3he4H1 GLU 37 HG2 -0.01 0.01 -0.17 -0.04 2.34 2.13 3he4H1 GLU 37 HG3 -0.02 -0.03 0.06 -0.04 2.34 2.31 3he4H1 LEU 38 H 0.04 0.53 -0.34 -0.55 8.37 8.06 3he4H1 LEU 38 HA 0.22 0.01 0.41 -0.75 4.35 4.24 3he4H1 LEU 38 HB2 0.06 0.14 0.11 -0.04 1.64 1.90 3he4H1 LEU 38 HB3 0.05 0.08 0.05 -0.04 1.64 1.78 3he4H1 LEU 38 HG 0.06 -0.02 -0.01 -0.04 1.64 1.64 3he4H1 LEU 38 HD13 0.06 -0.01 0.01 -0.04 0.93 0.95 3he4H1 LEU 38 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.84 3he4H1 ALA 39 H -0.04 0.42 -0.16 -0.55 8.40 8.08 3he4H1 ALA 39 HA 0.02 -0.04 0.50 -0.75 4.34 4.08 3he4H1 ALA 39 HB3 -0.02 0.00 0.16 -0.04 1.41 1.51 3he4H1 ALA 40 H -0.34 0.65 -0.17 -0.55 8.40 7.99 3he4H1 ALA 40 HA -0.15 -0.03 0.30 -0.75 4.34 3.70 3he4H1 ALA 40 HB3 -0.43 0.01 0.07 -0.04 1.41 1.02 3he4H1 HIS 41 H -0.09 0.23 -0.46 -0.55 8.41 7.55 3he4H1 HIS 41 HA -0.01 -0.04 0.39 -0.75 4.63 4.22 3he4H1 HIS 41 HB2 -0.02 0.11 0.14 -0.04 3.26 3.45 3he4H1 HIS 41 HB3 -0.02 -0.09 0.06 -0.04 3.20 3.10 3he4H1 HIS 41 HD2 -0.01 -0.03 0.04 -0.04 6.97 6.92 3he4H1 HIS 41 HE1 -0.00 -0.08 -0.05 -0.04 7.75 7.57 3he4H1 LYS 42 H 0.05 0.18 -0.13 -0.55 8.42 7.96 3he4H1 LYS 42 HA -0.06 -0.02 0.61 -0.75 4.32 4.10 3he4H1 LYS 42 HB2 -0.29 0.13 0.07 -0.04 1.87 1.74 3he4H1 LYS 42 HB3 -0.34 -0.17 0.17 -0.04 1.79 1.41 3he4H1 LYS 42 HG2 -0.09 -0.06 0.06 -0.04 1.46 1.32 3he4H1 LYS 42 HG3 -0.03 -0.00 0.08 -0.04 1.46 1.47 3he4H1 LYS 42 HD2 -0.07 0.08 0.10 -0.04 1.69 1.75 3he4H1 LYS 42 HD3 -0.15 -0.07 0.05 -0.04 1.68 1.47 3he4H1 LYS 42 HE2 -0.05 -0.05 0.02 -0.04 2.99 2.88 3he4H1 LYS 42 HE3 -0.01 0.06 0.03 -0.04 2.99 3.02 3he4H1 PHE 43 H -0.26 -0.05 0.10 -0.55 8.34 7.58 3he4H1 PHE 43 HA -0.02 -0.08 0.36 -0.75 4.62 4.13 3he4H1 PHE 43 HB2 -0.06 0.55 0.15 -0.04 3.15 3.74 3he4H1 PHE 43 HB3 -0.03 -0.17 0.11 -0.04 3.06 2.93 3he4H1 PHE 43 HD2 -0.06 0.13 -0.15 -0.04 7.28 7.16 3he4H1 PHE 43 HE2 -0.03 -0.02 -0.06 -0.04 7.38 7.23 3he4H1 PHE 43 HZ -0.01 -0.03 -0.03 -0.04 7.32 7.20 3he4H1 GLU 44 H 0.18 0.12 0.06 -0.55 8.60 8.41 3he4H1 GLU 44 HA 0.06 0.28 0.56 -0.75 4.29 4.43 3he4H1 GLU 44 HB2 0.05 -0.07 -0.09 -0.04 2.09 1.94 3he4H1 GLU 44 HB3 0.04 -0.02 0.04 -0.04 1.99 2.01 3he4H1 GLU 44 HG2 0.03 -0.00 0.01 -0.04 2.34 2.34 3he4H1 GLU 44 HG3 0.03 0.31 -0.28 -0.04 2.34 2.36