============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 6 1.000 36.620 -4.373 -15.796 -99.200 -91.000 PHE 44 1.000 24.553 -21.159 -13.332 -99.200 -91.000 TYR 47 0.840 24.028 -25.519 -20.780 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hs2H1 MET 1 HA 0.02 0.21 0.41 -0.75 4.52 4.41 3hs2H1 MET 1 HB2 0.03 -0.05 0.05 -0.04 2.15 2.15 3hs2H1 MET 1 HB3 0.02 -0.04 0.05 -0.04 2.03 2.02 3hs2H1 MET 1 HG2 0.02 -0.06 -0.30 -0.04 2.63 2.25 3hs2H1 MET 1 HG3 0.02 0.12 -0.20 -0.04 2.56 2.47 3hs2H1 MET 1 HE3 0.03 0.00 -0.05 -0.04 2.10 2.04 3hs2H1 GLN 2 H 0.01 0.36 0.29 -0.55 8.47 8.59 3hs2H1 GLN 2 HA 0.01 0.16 0.97 -0.75 4.36 4.75 3hs2H1 GLN 2 HB2 0.01 -0.00 0.07 -0.04 2.15 2.19 3hs2H1 GLN 2 HB3 0.01 0.01 0.04 -0.04 2.02 2.04 3hs2H1 SER 3 H 0.01 0.16 0.17 -0.55 8.46 8.25 3hs2H1 SER 3 HA 0.01 0.18 0.87 -0.75 4.49 4.80 3hs2H1 SER 3 HB2 0.01 0.04 0.00 -0.04 3.95 3.96 3hs2H1 SER 3 HB3 0.01 -0.02 0.09 -0.04 3.93 3.97 3hs2H1 ILE 4 H 0.02 0.68 0.31 -0.55 8.25 8.71 3hs2H1 ILE 4 HA 0.01 0.07 0.84 -0.75 4.18 4.35 3hs2H1 ILE 4 HB 0.00 0.10 -0.11 -0.04 1.89 1.84 3hs2H1 ILE 4 HG23 -0.01 -0.05 -0.22 -0.04 0.93 0.62 3hs2H1 ASN 5 H 0.02 0.12 0.16 -0.55 8.53 8.28 3hs2H1 ASN 5 HA 0.06 0.19 0.83 -0.75 4.76 5.09 3hs2H1 ASN 5 HB2 0.07 -0.04 0.16 -0.04 2.88 3.04 3hs2H1 ASN 5 HB3 0.04 0.11 0.10 -0.04 2.79 2.99 3hs2H1 ASN 5 HD21 0.02 0.10 0.00 -0.04 7.03 7.11 3hs2H1 ASN 5 HD22 0.06 -0.11 -0.04 -0.04 7.74 7.61 3hs2H1 PHE 6 H 0.20 0.44 0.31 -0.55 8.34 8.73 3hs2H1 PHE 6 HA -0.00 0.08 0.30 -0.75 4.62 4.25 3hs2H1 PHE 6 HB2 -0.00 0.11 0.11 -0.04 3.15 3.32 3hs2H1 PHE 6 HB3 -0.00 -0.06 0.23 -0.04 3.06 3.19 3hs2H1 PHE 6 HD2 -0.00 -0.02 -0.05 -0.04 7.28 7.17 3hs2H1 PHE 6 HE2 -0.00 0.03 -0.04 -0.04 7.38 7.33 3hs2H1 PHE 6 HZ -0.00 0.04 -0.03 -0.04 7.32 7.28 3hs2H1 ARG 7 H 0.13 0.10 -0.06 -0.55 8.46 8.08 3hs2H1 ARG 7 HA -0.28 0.10 0.39 -0.75 4.34 3.80 3hs2H1 THR 8 H -0.03 0.06 -0.24 -0.55 8.28 7.52 3hs2H1 THR 8 HA -0.05 0.08 0.40 -0.75 4.39 4.07 3hs2H1 THR 8 HB -0.02 0.08 0.07 -0.04 4.32 4.40 3hs2H1 THR 8 HG23 -0.02 0.02 -0.07 -0.04 1.22 1.11 3hs2H1 ALA 9 H -0.10 0.50 -0.22 -0.55 8.40 8.03 3hs2H1 ALA 9 HA -0.07 0.04 0.27 -0.75 4.34 3.83 3hs2H1 ALA 9 HB3 -0.09 0.04 -0.02 -0.04 1.41 1.30 3hs2H1 ARG 10 H -0.36 0.58 -0.06 -0.55 8.46 8.06 3hs2H1 ARG 10 HA -0.17 0.01 0.42 -0.75 4.34 3.84 3hs2H1 ARG 10 HB2 -0.57 -0.01 0.11 -0.04 1.90 1.39 3hs2H1 ARG 10 HB3 -0.36 0.08 0.15 -0.04 1.80 1.63 3hs2H1 ARG 10 HG2 -0.12 0.00 -0.14 -0.04 1.67 1.37 3hs2H1 ARG 10 HG3 -0.13 -0.03 0.04 -0.04 1.67 1.51 3hs2H1 ARG 10 HD2 -0.10 -0.02 -0.01 -0.04 3.22 3.05 3hs2H1 ARG 10 HD3 -0.14 0.01 -0.01 -0.04 3.22 3.03 3hs2H1 GLY 11 H -0.13 0.46 -0.26 -0.55 8.43 7.95 3hs2H1 GLY 11 HA2 -0.06 0.03 0.39 -0.51 4.01 3.86 3hs2H1 GLY 11 HA3 -0.06 0.02 0.32 -0.51 4.01 3.78 3hs2H1 ASN 12 H -0.07 0.37 -0.58 -0.55 8.53 7.70 3hs2H1 ASN 12 HA -0.03 0.10 0.73 -0.75 4.76 4.81 3hs2H1 ASN 12 HB2 -0.03 0.08 0.05 -0.04 2.88 2.94 3hs2H1 ASN 12 HB3 -0.03 -0.13 0.17 -0.04 2.79 2.76 3hs2H1 ASN 12 HD21 -0.03 -0.06 -0.13 -0.04 7.03 6.77 3hs2H1 ASN 12 HD22 -0.04 0.53 -0.08 -0.04 7.74 8.10 3hs2H1 LEU 13 H -0.05 0.33 -0.02 -0.55 8.37 8.07 3hs2H1 LEU 13 HA -0.04 0.08 0.29 -0.75 4.35 3.92 3hs2H1 LEU 13 HB2 -0.06 0.16 0.18 -0.04 1.64 1.88 3hs2H1 LEU 13 HB3 -0.04 -0.04 0.11 -0.04 1.64 1.62 3hs2H1 LEU 13 HG -0.03 -0.06 -0.10 -0.04 1.64 1.41 3hs2H1 LEU 13 HD13 -0.04 -0.01 -0.04 -0.04 0.93 0.80 3hs2H1 LEU 13 HD23 -0.03 -0.00 -0.03 -0.04 0.89 0.79 3hs2H1 SER 14 H -0.03 0.14 -0.11 -0.55 8.46 7.91 3hs2H1 SER 14 HA -0.02 0.08 0.40 -0.75 4.49 4.20 3hs2H1 SER 14 HB2 -0.02 0.04 0.09 -0.04 3.95 4.01 3hs2H1 SER 14 HB3 -0.02 -0.02 0.06 -0.04 3.93 3.92 3hs2H1 GLU 15 H -0.02 0.13 -0.20 -0.55 8.60 7.97 3hs2H1 GLU 15 HA -0.01 0.05 0.46 -0.75 4.29 4.03 3hs2H1 VAL 16 H -0.02 0.60 -0.10 -0.55 8.24 8.18 3hs2H1 VAL 16 HA -0.01 0.01 0.40 -0.75 4.13 3.76 3hs2H1 VAL 16 HB -0.02 0.14 0.17 -0.04 2.12 2.36 3hs2H1 VAL 16 HG13 -0.02 -0.02 -0.20 -0.04 0.97 0.69 3hs2H1 VAL 16 HG23 -0.02 0.03 -0.04 -0.04 0.95 0.87 3hs2H1 LEU 17 H -0.02 0.62 -0.14 -0.55 8.37 8.28 3hs2H1 LEU 17 HA -0.01 -0.01 0.35 -0.75 4.35 3.93 3hs2H1 LEU 17 HB2 -0.02 0.11 0.12 -0.04 1.64 1.81 3hs2H1 LEU 17 HB3 -0.02 -0.06 0.03 -0.04 1.64 1.55 3hs2H1 LEU 17 HG -0.02 0.26 0.07 -0.04 1.64 1.91 3hs2H1 LEU 17 HD13 -0.02 -0.02 -0.04 -0.04 0.93 0.81 3hs2H1 LEU 17 HD23 -0.02 -0.02 -0.05 -0.04 0.89 0.76 3hs2H1 ASN 18 H -0.01 0.45 -0.17 -0.55 8.53 8.25 3hs2H1 ASN 18 HA -0.01 0.01 0.53 -0.75 4.76 4.53 3hs2H1 ASN 18 HB2 -0.01 0.13 0.20 -0.04 2.88 3.16 3hs2H1 ASN 18 HB3 -0.01 -0.04 0.03 -0.04 2.79 2.73 3hs2H1 ASN 18 HD21 -0.01 -0.06 -0.08 -0.04 7.03 6.84 3hs2H1 ASN 18 HD22 -0.01 -0.03 -0.01 -0.04 7.74 7.65 3hs2H1 ASN 19 H -0.01 0.58 -0.08 -0.55 8.53 8.47 3hs2H1 ASN 19 HA -0.00 0.02 0.41 -0.75 4.76 4.44 3hs2H1 ASN 19 HB2 -0.00 0.16 0.15 -0.04 2.88 3.14 3hs2H1 ASN 19 HB3 -0.00 -0.05 -0.03 -0.04 2.79 2.67 3hs2H1 ASN 19 HD21 -0.00 -0.02 -0.01 -0.04 7.03 6.96 3hs2H1 ASN 19 HD22 0.00 -0.01 0.02 -0.04 7.74 7.71 3hs2H1 VAL 20 H -0.01 0.53 -0.15 -0.55 8.24 8.07 3hs2H1 VAL 20 HA -0.00 0.23 0.46 -0.75 4.13 4.07 3hs2H1 VAL 20 HB -0.01 0.07 0.10 -0.04 2.12 2.24 3hs2H1 VAL 20 HG13 -0.01 -0.04 -0.38 -0.04 0.97 0.50 3hs2H1 VAL 20 HG23 -0.01 0.05 -0.11 -0.04 0.95 0.84 3hs2H1 GLU 21 H -0.01 0.57 -0.23 -0.55 8.60 8.39 3hs2H1 GLU 21 HA -0.01 -0.11 0.38 -0.75 4.29 3.79 3hs2H1 GLU 21 HB2 -0.01 0.21 0.25 -0.04 2.09 2.50 3hs2H1 GLU 21 HB3 -0.01 0.06 0.05 -0.04 1.99 2.05 3hs2H1 GLU 21 HG2 -0.01 -0.03 0.08 -0.04 2.34 2.35 3hs2H1 GLU 21 HG3 -0.01 -0.10 0.11 -0.04 2.34 2.30 3hs2H1 ALA 22 H -0.00 0.35 -0.52 -0.55 8.40 7.68 3hs2H1 ALA 22 HA -0.00 0.08 0.61 -0.75 4.34 4.27 3hs2H1 ALA 22 HB3 0.00 0.01 0.13 -0.04 1.41 1.51 3hs2H1 GLY 23 H -0.00 0.62 -0.29 -0.55 8.43 8.21 3hs2H1 GLY 23 HA2 -0.00 -0.10 0.30 -0.51 4.01 3.70 3hs2H1 GLY 23 HA3 0.01 0.15 0.82 -0.51 4.01 4.48 3hs2H1 GLU 24 H 0.01 0.26 0.03 -0.55 8.60 8.35 3hs2H1 GLU 24 HA 0.02 0.07 0.48 -0.75 4.29 4.11 3hs2H1 GLU 24 HB2 0.01 0.02 -0.01 -0.04 2.09 2.07 3hs2H1 GLU 24 HB3 0.01 -0.04 -0.34 -0.04 1.99 1.57 3hs2H1 GLU 24 HG2 0.01 -0.07 -0.14 -0.04 2.34 2.10 3hs2H1 GLU 24 HG3 0.01 0.08 -0.24 -0.04 2.34 2.15 3hs2H1 GLU 25 H 0.03 0.21 0.23 -0.55 8.60 8.53 3hs2H1 GLU 25 HA 0.02 0.28 1.03 -0.75 4.29 4.87 3hs2H1 GLU 25 HB2 0.05 0.03 0.16 -0.04 2.09 2.28 3hs2H1 GLU 25 HB3 0.05 -0.03 -0.02 -0.04 1.99 1.95 3hs2H1 GLU 25 HG2 0.07 -0.04 -0.02 -0.04 2.34 2.31 3hs2H1 GLU 25 HG3 0.06 0.08 -0.09 -0.04 2.34 2.35 3hs2H1 VAL 26 H 0.01 0.55 0.23 -0.55 8.24 8.49 3hs2H1 VAL 26 HA 0.01 0.30 1.19 -0.75 4.13 4.88 3hs2H1 VAL 26 HB 0.00 -0.10 0.12 -0.04 2.12 2.11 3hs2H1 VAL 26 HG13 0.00 0.02 -0.19 -0.04 0.97 0.76 3hs2H1 VAL 26 HG23 0.00 0.01 -0.22 -0.04 0.95 0.71 3hs2H1 GLU 27 H 0.02 0.39 0.15 -0.55 8.60 8.61 3hs2H1 GLU 27 HA 0.02 0.21 0.82 -0.75 4.29 4.59 3hs2H1 GLU 27 HB2 0.02 0.01 0.00 -0.04 2.09 2.08 3hs2H1 GLU 27 HB3 0.02 -0.10 0.09 -0.04 1.99 1.96 3hs2H1 GLU 27 HG2 0.02 -0.04 -0.29 -0.04 2.34 1.99 3hs2H1 GLU 27 HG3 0.02 0.10 -0.05 -0.04 2.34 2.37 3hs2H1 ILE 28 H 0.02 0.76 0.35 -0.55 8.25 8.84 3hs2H1 ILE 28 HA 0.03 0.39 1.02 -0.75 4.18 4.87 3hs2H1 ILE 28 HB 0.04 -0.06 0.07 -0.04 1.89 1.90 3hs2H1 ILE 28 HG12 0.01 0.06 -0.19 -0.04 1.49 1.34 3hs2H1 ILE 28 HG13 0.02 0.07 -0.22 -0.04 1.21 1.03 3hs2H1 ILE 28 HG23 0.11 -0.02 -0.21 -0.04 0.93 0.76 3hs2H1 ILE 28 HD13 0.01 -0.02 -0.11 -0.04 0.88 0.72 3hs2H1 THR 29 H 0.06 0.39 0.32 -0.55 8.28 8.50 3hs2H1 THR 29 HA 0.03 0.22 0.98 -0.75 4.39 4.87 3hs2H1 THR 29 HB 0.02 0.12 -0.03 -0.04 4.32 4.40 3hs2H1 THR 29 HG23 0.02 0.03 -0.20 -0.04 1.22 1.03 3hs2H1 ARG 30 H 0.02 0.38 0.08 -0.55 8.46 8.39 3hs2H1 ARG 30 HA 0.02 0.05 0.82 -0.75 4.34 4.48 3hs2H1 ARG 30 HB2 -0.03 0.09 -0.03 -0.04 1.90 1.88 3hs2H1 ARG 30 HB3 -0.08 -0.06 0.02 -0.04 1.80 1.64 3hs2H1 ARG 30 HG2 -0.11 -0.05 0.04 -0.04 1.67 1.51 3hs2H1 ARG 30 HG3 0.01 0.02 -0.29 -0.04 1.67 1.37 3hs2H1 ARG 30 HD2 -0.24 -0.02 -0.02 -0.04 3.22 2.89 3hs2H1 ARG 30 HD3 -0.33 0.01 -0.04 -0.04 3.22 2.81 3hs2H1 ARG 31 H -0.02 0.10 0.12 -0.55 8.46 8.10 3hs2H1 ARG 31 HA 0.00 0.07 0.24 -0.75 4.34 3.91 3hs2H1 GLY 32 H -0.03 0.02 -0.07 -0.55 8.43 7.80 3hs2H1 GLY 32 HA2 -0.01 0.24 0.74 -0.51 4.01 4.48 3hs2H1 GLY 32 HA3 -0.02 -0.03 0.32 -0.51 4.01 3.78 3hs2H1 ARG 33 H -0.01 0.34 -0.30 -0.55 8.46 7.93 3hs2H1 ARG 33 HA -0.01 0.20 0.82 -0.75 4.34 4.60 3hs2H1 ARG 33 HB2 -0.02 0.08 0.08 -0.04 1.90 2.00 3hs2H1 ARG 33 HB3 -0.02 0.05 -0.00 -0.04 1.80 1.78 3hs2H1 ARG 33 HG2 -0.03 -0.08 -0.19 -0.04 1.67 1.33 3hs2H1 ARG 33 HG3 -0.04 0.05 -0.10 -0.04 1.67 1.54 3hs2H1 ARG 33 HD2 -0.04 0.07 -0.32 -0.04 3.22 2.89 3hs2H1 ARG 33 HD3 -0.07 -0.14 -0.13 -0.04 3.22 2.84 3hs2H1 GLU 34 H -0.00 0.09 0.13 -0.55 8.60 8.27 3hs2H1 GLU 34 HA 0.00 0.14 0.57 -0.75 4.29 4.25 3hs2H1 PRO 35 HA 0.02 0.08 0.64 -0.51 4.44 4.68 3hs2H1 PRO 35 HB2 0.02 0.00 -0.02 -0.04 2.28 2.24 3hs2H1 PRO 35 HB3 0.02 0.02 0.04 -0.04 2.02 2.06 3hs2H1 PRO 35 HG2 0.02 0.02 0.07 -0.04 2.03 2.10 3hs2H1 PRO 35 HG3 0.01 0.04 0.11 -0.04 2.03 2.15 3hs2H1 PRO 35 HD2 0.01 0.09 0.21 -0.04 3.68 3.95 3hs2H1 PRO 35 HD3 0.01 0.14 0.30 -0.04 3.65 4.06 3hs2H1 ALA 36 H 0.03 0.43 0.37 -0.55 8.40 8.67 3hs2H1 ALA 36 HA 0.02 0.19 0.88 -0.75 4.34 4.67 3hs2H1 ALA 36 HB3 0.01 -0.01 0.07 -0.04 1.41 1.45 3hs2H1 VAL 37 H 0.01 0.24 0.17 -0.55 8.24 8.11 3hs2H1 VAL 37 HA 0.02 0.28 0.93 -0.75 4.13 4.60 3hs2H1 VAL 37 HB 0.04 -0.02 -0.02 -0.04 2.12 2.08 3hs2H1 VAL 37 HG13 0.04 -0.01 -0.30 -0.04 0.97 0.66 3hs2H1 VAL 37 HG23 0.04 -0.00 -0.29 -0.04 0.95 0.65 3hs2H1 ILE 38 H 0.00 0.62 0.25 -0.55 8.25 8.57 3hs2H1 ILE 38 HA -0.04 0.15 0.95 -0.75 4.18 4.49 3hs2H1 ILE 38 HB -0.01 -0.01 0.13 -0.04 1.89 1.96 3hs2H1 ILE 38 HG12 -0.02 -0.02 -0.05 -0.04 1.49 1.37 3hs2H1 ILE 38 HG13 -0.02 0.03 -0.07 -0.04 1.21 1.11 3hs2H1 ILE 38 HG23 -0.03 -0.00 -0.13 -0.04 0.93 0.73 3hs2H1 ILE 38 HD13 -0.00 -0.03 -0.12 -0.04 0.88 0.69 3hs2H1 VAL 39 H -0.05 0.30 0.16 -0.55 8.24 8.10 3hs2H1 VAL 39 HA 0.00 0.28 0.78 -0.75 4.13 4.43 3hs2H1 VAL 39 HB 0.04 0.00 -0.25 -0.04 2.12 1.88 3hs2H1 VAL 39 HG13 0.07 0.04 -0.15 -0.04 0.97 0.90 3hs2H1 VAL 39 HG23 -0.00 0.01 0.00 -0.04 0.95 0.92 3hs2H1 SER 40 H -0.02 0.25 0.10 -0.55 8.46 8.24 3hs2H1 SER 40 HA -0.02 0.09 0.40 -0.75 4.49 4.21 3hs2H1 SER 40 HB2 -0.01 0.02 0.15 -0.04 3.95 4.07 3hs2H1 SER 40 HB3 -0.02 0.30 0.14 -0.04 3.93 4.30 3hs2H1 LYS 41 H -0.01 0.17 0.20 -0.55 8.42 8.24 3hs2H1 LYS 41 HA 0.05 0.14 0.45 -0.75 4.32 4.21 3hs2H1 LYS 41 HB2 -0.00 0.06 0.15 -0.04 1.87 2.04 3hs2H1 LYS 41 HB3 0.01 -0.03 0.16 -0.04 1.79 1.89 3hs2H1 LYS 41 HG2 0.04 -0.00 -0.21 -0.04 1.46 1.25 3hs2H1 LYS 41 HG3 0.07 0.00 0.04 -0.04 1.46 1.53 3hs2H1 LYS 41 HD2 0.00 0.02 0.03 -0.04 1.69 1.70 3hs2H1 LYS 41 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 3hs2H1 LYS 41 HE2 0.03 0.00 -0.02 -0.04 2.99 2.96 3hs2H1 LYS 41 HE3 0.05 0.00 -0.01 -0.04 2.99 2.99 3hs2H1 ALA 42 H -0.00 0.11 -0.04 -0.55 8.40 7.92 3hs2H1 ALA 42 HA -0.00 0.10 0.39 -0.75 4.34 4.08 3hs2H1 ALA 42 HB3 -0.02 0.03 0.07 -0.04 1.41 1.45 3hs2H1 THR 43 H -0.06 0.06 -0.26 -0.55 8.28 7.48 3hs2H1 THR 43 HA -0.23 0.06 0.39 -0.75 4.39 3.85 3hs2H1 THR 43 HB -0.13 0.05 0.06 -0.04 4.32 4.26 3hs2H1 THR 43 HG23 -0.59 0.02 -0.10 -0.04 1.22 0.51 3hs2H1 PHE 44 H 0.05 0.57 -0.20 -0.55 8.34 8.20 3hs2H1 PHE 44 HA -0.13 0.00 0.33 -0.75 4.62 4.07 3hs2H1 PHE 44 HB2 -0.06 0.03 0.03 -0.04 3.15 3.11 3hs2H1 PHE 44 HB3 -0.05 0.09 0.13 -0.04 3.06 3.19 3hs2H1 PHE 44 HD2 -0.00 0.01 -0.06 -0.04 7.28 7.18 3hs2H1 PHE 44 HE2 0.01 0.00 -0.04 -0.04 7.38 7.32 3hs2H1 PHE 44 HZ 0.01 0.01 -0.02 -0.04 7.32 7.28 3hs2H1 GLU 45 H 0.04 0.56 -0.22 -0.55 8.60 8.44 3hs2H1 GLU 45 HA -0.16 -0.00 0.44 -0.75 4.29 3.81 3hs2H1 GLU 45 HB2 -0.01 0.13 0.17 -0.04 2.09 2.35 3hs2H1 GLU 45 HB3 -0.02 -0.05 0.03 -0.04 1.99 1.91 3hs2H1 GLU 45 HG2 0.13 0.20 0.09 -0.04 2.34 2.72 3hs2H1 GLU 45 HG3 0.05 -0.08 -0.02 -0.04 2.34 2.25 3hs2H1 ALA 46 H -0.10 0.57 -0.08 -0.55 8.40 8.24 3hs2H1 ALA 46 HA -0.01 -0.01 0.45 -0.75 4.34 4.01 3hs2H1 ALA 46 HB3 -0.06 0.03 0.14 -0.04 1.41 1.48 3hs2H1 TYR 47 H -0.14 0.60 -0.01 -0.55 8.29 8.19 3hs2H1 TYR 47 HA -0.06 0.02 0.39 -0.75 4.56 4.16 3hs2H1 TYR 47 HB2 -0.11 0.07 0.08 -0.04 3.06 3.06 3hs2H1 TYR 47 HB3 -0.06 -0.02 0.01 -0.04 2.98 2.87 3hs2H1 TYR 47 HD2 -0.00 -0.04 -0.09 -0.04 7.15 6.97 3hs2H1 TYR 47 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.78 3hs2H1 LYS 48 H -0.21 0.55 -0.20 -0.55 8.42 8.00 3hs2H1 LYS 48 HA -0.16 0.02 0.43 -0.75 4.32 3.86 3hs2H1 LYS 48 HB2 -0.79 0.05 0.12 -0.04 1.87 1.21 3hs2H1 LYS 48 HB3 -0.33 0.05 0.20 -0.04 1.79 1.67 3hs2H1 LYS 48 HG2 -0.12 -0.01 -0.21 -0.04 1.46 1.07 3hs2H1 LYS 48 HG3 -0.18 -0.03 0.01 -0.04 1.46 1.22 3hs2H1 LYS 48 HD2 -0.41 -0.00 -0.04 -0.04 1.69 1.19 3hs2H1 LYS 48 HD3 -0.11 -0.01 -0.03 -0.04 1.68 1.48 3hs2H1 LYS 48 HE2 -0.00 -0.00 -0.04 -0.04 2.99 2.91 3hs2H1 LYS 48 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.94 3hs2H1 LYS 49 H -0.08 0.71 -0.02 -0.55 8.42 8.48 3hs2H1 LYS 49 HA -0.04 -0.00 0.46 -0.75 4.32 3.98 3hs2H1 ALA 50 H 0.00 0.49 -0.18 -0.55 8.40 8.17 3hs2H1 ALA 50 HA -0.01 -0.05 0.44 -0.75 4.34 3.97 3hs2H1 ALA 50 HB3 0.01 0.02 0.10 -0.04 1.41 1.49 3hs2H1 ALA 51 H -0.02 0.54 -0.17 -0.55 8.40 8.20 3hs2H1 ALA 51 HA -0.02 0.02 0.40 -0.75 4.34 3.98 3hs2H1 ALA 51 HB3 -0.03 0.01 0.10 -0.04 1.41 1.44 3hs2H1 LEU 52 H -0.03 0.49 -0.18 -0.55 8.37 8.11 3hs2H1 LEU 52 HA -0.01 0.04 0.41 -0.75 4.35 4.03 3hs2H1 LEU 52 HB2 -0.02 0.05 0.19 -0.04 1.64 1.82 3hs2H1 LEU 52 HB3 -0.01 -0.05 -0.04 -0.04 1.64 1.49 3hs2H1 ASP 53 H -0.01 0.82 0.03 -0.55 8.40 8.69 3hs2H1 ASP 53 HA -0.01 -0.06 0.35 -0.75 4.63 4.16 3hs2H1 ASP 53 HB2 -0.01 0.01 0.20 -0.04 2.71 2.88 3hs2H1 ASP 53 HB3 -0.01 -0.08 0.02 -0.04 2.70 2.59 3hs2H1 ALA 54 H -0.01 0.38 -0.03 -0.55 8.40 8.19 3hs2H1 ALA 54 HA -0.01 -0.01 0.58 -0.75 4.34 4.14 3hs2H1 ALA 54 HB3 -0.01 -0.01 0.15 -0.04 1.41 1.49 3hs2H1 GLU 55 H -0.01 0.45 0.01 -0.55 8.60 8.51 3hs2H1 GLU 55 HA -0.01 -0.04 0.20 -0.75 4.29 3.69