============================================================================= 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. TYR 56 0.840 47.227 -15.591 -16.881 -99.200 -91.000 PHE 70 1.000 62.653 -10.661 -9.453 -99.200 -91.000 PHE 71 1.000 66.009 -12.639 -12.486 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sc5B1 ASN 3 HA -0.00 0.08 0.23 -0.75 4.76 4.31 1sc5B1 ASN 3 HB2 -0.00 0.07 0.08 -0.04 2.88 2.99 1sc5B1 ASN 3 HB3 -0.00 -0.17 0.15 -0.04 2.79 2.74 1sc5B1 ASN 3 HD21 -0.00 0.07 -0.05 -0.04 7.03 7.01 1sc5B1 ASN 3 HD22 -0.00 -0.04 -0.01 -0.04 7.74 7.65 1sc5B1 ARG 4 H -0.00 0.21 0.14 -0.55 8.46 8.25 1sc5B1 ARG 4 HA -0.00 0.09 0.45 -0.75 4.34 4.13 1sc5B1 ARG 4 HB2 -0.00 0.05 0.12 -0.04 1.90 2.03 1sc5B1 ARG 4 HB3 -0.00 0.01 0.06 -0.04 1.80 1.83 1sc5B1 ARG 4 HG2 -0.00 -0.05 -0.00 -0.04 1.67 1.58 1sc5B1 ARG 4 HG3 -0.00 0.04 0.03 -0.04 1.67 1.69 1sc5B1 ARG 4 HD2 -0.00 0.03 -0.01 -0.04 3.22 3.20 1sc5B1 ARG 4 HD3 -0.00 -0.00 -0.02 -0.04 3.22 3.16 1sc5B1 ILE 5 H -0.00 0.15 -0.07 -0.55 8.25 7.79 1sc5B1 ILE 5 HA -0.00 0.06 0.33 -0.75 4.18 3.82 1sc5B1 GLU 6 H -0.00 0.18 -0.37 -0.55 8.60 7.87 1sc5B1 GLU 6 HA -0.00 0.08 0.55 -0.75 4.29 4.16 1sc5B1 GLU 6 HB2 -0.00 -0.00 0.04 -0.04 2.09 2.08 1sc5B1 GLU 6 HB3 -0.00 0.09 0.11 -0.04 1.99 2.14 1sc5B1 GLU 6 HG2 -0.00 0.04 -0.04 -0.04 2.34 2.30 1sc5B1 GLU 6 HG3 -0.00 -0.01 -0.33 -0.04 2.34 1.96 1sc5B1 LEU 7 H -0.00 0.88 0.09 -0.55 8.37 8.79 1sc5B1 LEU 7 HA -0.00 -0.01 0.37 -0.75 4.35 3.96 1sc5B1 LEU 7 HB2 -0.00 0.19 0.23 -0.04 1.64 2.01 1sc5B1 LEU 7 HB3 -0.00 -0.04 -0.03 -0.04 1.64 1.53 1sc5B1 LEU 7 HG -0.00 0.01 0.04 -0.04 1.64 1.65 1sc5B1 LEU 7 HD13 -0.00 -0.01 -0.10 -0.04 0.93 0.78 1sc5B1 LEU 7 HD23 -0.00 -0.01 0.04 -0.04 0.89 0.88 1sc5B1 SER 8 H -0.00 0.86 -0.31 -0.55 8.46 8.46 1sc5B1 SER 8 HA -0.00 -0.02 0.39 -0.75 4.49 4.11 1sc5B1 SER 8 HB2 -0.00 -0.07 -0.00 -0.04 3.95 3.84 1sc5B1 SER 8 HB3 -0.00 -0.04 0.07 -0.04 3.93 3.92 1sc5B1 ARG 9 H -0.00 0.36 -0.08 -0.55 8.46 8.19 1sc5B1 ARG 9 HA -0.00 -0.03 0.36 -0.75 4.34 3.91 1sc5B1 ARG 9 HB2 -0.00 0.03 0.21 -0.04 1.90 2.09 1sc5B1 ARG 9 HB3 -0.00 0.21 0.27 -0.04 1.80 2.25 1sc5B1 ARG 9 HG2 -0.00 -0.03 -0.33 -0.04 1.67 1.27 1sc5B1 ARG 9 HG3 -0.00 -0.04 0.03 -0.04 1.67 1.62 1sc5B1 ARG 9 HD2 -0.00 -0.02 0.01 -0.04 3.22 3.17 1sc5B1 ARG 9 HD3 -0.00 0.01 0.02 -0.04 3.22 3.21 1sc5B1 LEU 10 H -0.00 0.61 -0.22 -0.55 8.37 8.21 1sc5B1 LEU 10 HA -0.00 -0.02 0.45 -0.75 4.35 4.02 1sc5B1 LEU 10 HB2 -0.00 0.11 0.12 -0.04 1.64 1.82 1sc5B1 LEU 10 HB3 -0.00 -0.01 -0.04 -0.04 1.64 1.55 1sc5B1 LEU 10 HG -0.00 -0.01 -0.02 -0.04 1.64 1.57 1sc5B1 LEU 10 HD13 -0.00 -0.01 -0.18 -0.04 0.93 0.70 1sc5B1 LEU 10 HD23 -0.00 -0.00 -0.03 -0.04 0.89 0.82 1sc5B1 ILE 11 H -0.00 0.75 0.09 -0.55 8.25 8.54 1sc5B1 ILE 11 HA -0.00 -0.03 0.35 -0.75 4.18 3.74 1sc5B1 ILE 11 HB -0.00 0.07 0.15 -0.04 1.89 2.06 1sc5B1 ILE 11 HG12 -0.00 -0.09 0.07 -0.04 1.49 1.43 1sc5B1 ILE 11 HG13 -0.00 0.56 0.22 -0.04 1.21 1.95 1sc5B1 ILE 11 HG23 -0.00 -0.03 -0.03 -0.04 0.93 0.83 1sc5B1 ILE 11 HD13 -0.00 -0.04 -0.05 -0.04 0.88 0.75 1sc5B1 GLY 12 H -0.00 0.64 -0.36 -0.55 8.43 8.17 1sc5B1 GLY 12 HA2 -0.00 0.02 0.48 -0.51 4.01 4.00 1sc5B1 GLY 12 HA3 -0.00 0.05 0.27 -0.51 4.01 3.82 1sc5B1 LEU 13 H -0.00 0.77 0.17 -0.55 8.37 8.76 1sc5B1 LEU 13 HA -0.00 -0.05 0.37 -0.75 4.35 3.91 1sc5B1 LEU 13 HB2 -0.00 0.23 0.21 -0.04 1.64 2.04 1sc5B1 LEU 13 HB3 -0.00 0.03 0.11 -0.04 1.64 1.73 1sc5B1 LEU 13 HG -0.00 -0.03 0.07 -0.04 1.64 1.64 1sc5B1 LEU 13 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.85 1sc5B1 LEU 13 HD23 -0.00 -0.02 -0.03 -0.04 0.89 0.80 1sc5B1 LEU 14 H -0.00 0.74 -0.49 -0.55 8.37 8.08 1sc5B1 LEU 14 HA -0.00 -0.08 0.44 -0.75 4.35 3.96 1sc5B1 LEU 14 HB2 -0.00 -0.05 -0.04 -0.04 1.64 1.51 1sc5B1 LEU 14 HB3 -0.00 0.23 0.10 -0.04 1.64 1.93 1sc5B1 LEU 14 HG -0.00 0.01 -0.27 -0.04 1.64 1.33 1sc5B1 LEU 14 HD13 -0.00 -0.04 -0.02 -0.04 0.93 0.82 1sc5B1 LEU 14 HD23 -0.00 -0.00 -0.05 -0.04 0.89 0.79 1sc5B1 LEU 15 H -0.00 0.49 0.00 -0.55 8.37 8.31 1sc5B1 LEU 15 HA -0.00 0.02 0.55 -0.75 4.35 4.16 1sc5B1 LEU 15 HB2 -0.00 0.12 0.26 -0.04 1.64 1.98 1sc5B1 LEU 15 HB3 -0.00 -0.06 0.07 -0.04 1.64 1.61 1sc5B1 LEU 15 HG -0.00 -0.04 0.06 -0.04 1.64 1.62 1sc5B1 LEU 15 HD13 -0.00 0.08 0.00 -0.04 0.93 0.97 1sc5B1 LEU 15 HD23 -0.00 -0.02 -0.00 -0.04 0.89 0.83 1sc5B1 GLU 16 H -0.00 0.42 -0.35 -0.55 8.60 8.12 1sc5B1 GLU 16 HA -0.00 0.03 0.42 -0.75 4.29 3.98 1sc5B1 THR 17 H -0.00 0.25 -0.61 -0.55 8.28 7.36 1sc5B1 THR 17 HA -0.00 0.20 0.70 -0.75 4.39 4.53 1sc5B1 THR 17 HB -0.00 -0.07 0.07 -0.04 4.32 4.27 1sc5B1 THR 17 HG23 -0.00 -0.01 -0.21 -0.04 1.22 0.96 1sc5B1 LYS 32 HA -0.00 -0.08 0.31 -0.75 4.32 3.79 1sc5B1 ILE 33 H -0.00 0.12 0.13 -0.55 8.25 7.94 1sc5B1 ILE 33 HA -0.00 0.22 0.63 -0.75 4.18 4.28 1sc5B1 GLU 34 H -0.00 0.16 0.14 -0.55 8.60 8.35 1sc5B1 GLU 34 HA -0.00 0.10 0.39 -0.75 4.29 4.03 1sc5B1 ASP 35 H -0.00 0.05 -0.33 -0.55 8.40 7.57 1sc5B1 ASP 35 HA -0.00 0.11 0.44 -0.75 4.63 4.42 1sc5B1 LYS 36 H -0.00 0.30 -0.41 -0.55 8.42 7.76 1sc5B1 LYS 36 HA -0.00 -0.01 0.32 -0.75 4.32 3.87 1sc5B1 VAL 37 H -0.00 0.26 -0.73 -0.55 8.24 7.21 1sc5B1 VAL 37 HA -0.00 0.04 0.53 -0.75 4.13 3.95 1sc5B1 VAL 37 HB -0.00 0.22 0.27 -0.04 2.12 2.56 1sc5B1 VAL 37 HG13 -0.00 -0.02 -0.13 -0.04 0.97 0.78 1sc5B1 VAL 37 HG23 -0.00 0.06 -0.03 -0.04 0.95 0.94 1sc5B1 THR 38 H -0.00 0.99 0.29 -0.55 8.28 9.01 1sc5B1 THR 38 HA -0.00 -0.03 0.38 -0.75 4.39 3.98 1sc5B1 THR 38 HB -0.00 0.04 0.13 -0.04 4.32 4.45 1sc5B1 THR 38 HG23 -0.00 -0.02 -0.11 -0.04 1.22 1.05 1sc5B1 LEU 39 H -0.00 1.22 -0.22 -0.55 8.37 8.82 1sc5B1 LEU 39 HA -0.00 -0.02 0.37 -0.75 4.35 3.95 1sc5B1 LEU 39 HB2 -0.00 0.13 -0.06 -0.04 1.64 1.66 1sc5B1 LEU 39 HB3 -0.00 0.11 0.02 -0.04 1.64 1.73 1sc5B1 LEU 39 HG -0.00 -0.00 -0.05 -0.04 1.64 1.54 1sc5B1 LEU 39 HD13 -0.00 0.00 -0.05 -0.04 0.93 0.83 1sc5B1 LEU 39 HD23 -0.00 -0.02 -0.00 -0.04 0.89 0.82 1sc5B1 SER 40 H -0.00 0.60 -0.12 -0.55 8.46 8.39 1sc5B1 SER 40 HA -0.00 -0.05 0.45 -0.75 4.49 4.13 1sc5B1 SER 40 HB2 -0.00 0.13 0.27 -0.04 3.95 4.30 1sc5B1 SER 40 HB3 -0.00 0.07 0.29 -0.04 3.93 4.25 1sc5B1 LYS 41 H -0.00 0.58 -0.52 -0.55 8.42 7.92 1sc5B1 LYS 41 HA -0.00 -0.01 0.48 -0.75 4.32 4.04 1sc5B1 LYS 41 HB2 -0.00 0.25 0.17 -0.04 1.87 2.25 1sc5B1 LYS 41 HB3 -0.00 -0.09 -0.01 -0.04 1.79 1.64 1sc5B1 LYS 41 HG2 -0.00 -0.05 -0.02 -0.04 1.46 1.35 1sc5B1 LYS 41 HG3 -0.00 0.04 -0.10 -0.04 1.46 1.37 1sc5B1 LYS 41 HD2 -0.00 -0.01 -0.13 -0.04 1.69 1.50 1sc5B1 LYS 41 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.58 1sc5B1 LYS 41 HE2 -0.00 -0.01 -0.05 -0.04 2.99 2.89 1sc5B1 LYS 41 HE3 -0.00 -0.02 -0.10 -0.04 2.99 2.84 1sc5B1 ILE 42 H -0.00 0.47 -0.01 -0.55 8.25 8.16 1sc5B1 ILE 42 HA -0.00 -0.01 0.49 -0.75 4.18 3.90 1sc5B1 ILE 42 HB -0.00 0.12 0.21 -0.04 1.89 2.18 1sc5B1 ILE 42 HG12 -0.00 -0.10 -0.03 -0.04 1.49 1.31 1sc5B1 ILE 42 HG13 -0.00 0.35 0.13 -0.04 1.21 1.65 1sc5B1 ILE 42 HG23 -0.00 -0.02 -0.08 -0.04 0.93 0.78 1sc5B1 ILE 42 HD13 -0.00 -0.03 -0.08 -0.04 0.88 0.72 1sc5B1 ALA 43 H -0.00 0.73 -0.02 -0.55 8.40 8.56 1sc5B1 ALA 43 HA -0.00 -0.01 0.32 -0.75 4.34 3.89 1sc5B1 ALA 43 HB3 -0.00 0.04 0.08 -0.04 1.41 1.48 1sc5B1 GLN 44 H -0.00 0.47 -0.31 -0.55 8.47 8.08 1sc5B1 GLN 44 HA -0.00 -0.02 0.36 -0.75 4.36 3.94 1sc5B1 GLN 44 HB2 -0.00 0.09 0.17 -0.04 2.15 2.37 1sc5B1 GLN 44 HB3 -0.00 0.18 0.16 -0.04 2.02 2.32 1sc5B1 GLN 44 HG2 -0.00 -0.03 -0.00 -0.04 2.40 2.33 1sc5B1 GLN 44 HG3 -0.00 -0.04 -0.18 -0.04 2.39 2.13 1sc5B1 GLN 44 HE21 -0.00 -0.01 0.02 -0.04 6.97 6.94 1sc5B1 GLN 44 HE22 -0.00 -0.04 0.04 -0.04 7.69 7.64 1sc5B1 GLU 45 H -0.00 0.52 -0.22 -0.55 8.60 8.35 1sc5B1 GLU 45 HA -0.00 -0.04 0.48 -0.75 4.29 3.97 1sc5B1 GLU 45 HB2 -0.00 0.06 0.18 -0.04 2.09 2.29 1sc5B1 GLU 45 HB3 -0.00 0.13 0.16 -0.04 1.99 2.24 1sc5B1 GLU 45 HG2 -0.00 -0.06 0.02 -0.04 2.34 2.26 1sc5B1 GLU 45 HG3 -0.00 -0.02 -0.05 -0.04 2.34 2.23 1sc5B1 LEU 46 H -0.00 0.54 -0.18 -0.55 8.37 8.18 1sc5B1 LEU 46 HA -0.00 0.02 0.45 -0.75 4.35 4.07 1sc5B1 LEU 46 HB2 -0.00 0.13 0.12 -0.04 1.64 1.84 1sc5B1 LEU 46 HB3 -0.00 -0.04 0.04 -0.04 1.64 1.59 1sc5B1 LEU 46 HG -0.00 -0.04 0.03 -0.04 1.64 1.58 1sc5B1 LEU 46 HD13 -0.00 0.02 -0.11 -0.04 0.93 0.79 1sc5B1 LEU 46 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.79 1sc5B1 SER 47 H -0.00 0.37 -0.35 -0.55 8.46 7.94 1sc5B1 SER 47 HA -0.00 0.20 0.89 -0.75 4.49 4.82 1sc5B1 SER 47 HB2 -0.00 -0.07 -0.02 -0.04 3.95 3.81 1sc5B1 SER 47 HB3 -0.00 -0.00 0.02 -0.04 3.93 3.90 1sc5B1 LYS 48 H -0.00 0.35 -0.02 -0.55 8.42 8.19 1sc5B1 LYS 48 HA -0.00 -0.01 0.35 -0.75 4.32 3.91 1sc5B1 ASN 49 H -0.00 0.17 -0.91 -0.55 8.53 7.25 1sc5B1 ASN 49 HA 0.00 0.03 0.63 -0.75 4.76 4.66 1sc5B1 ASN 49 HB2 -0.00 -0.01 0.02 -0.04 2.88 2.85 1sc5B1 ASN 49 HB3 -0.00 0.13 0.06 -0.04 2.79 2.94 1sc5B1 ASN 49 HD21 0.00 -0.02 0.01 -0.04 7.03 6.98 1sc5B1 ASN 49 HD22 -0.00 0.04 0.03 -0.04 7.74 7.77 1sc5B1 ASP 50 H 0.00 0.34 -0.57 -0.55 8.40 7.62 1sc5B1 ASP 50 HA 0.00 0.09 0.44 -0.75 4.63 4.40 1sc5B1 ASP 50 HB2 0.00 0.08 0.04 -0.04 2.71 2.80 1sc5B1 ASP 50 HB3 0.00 -0.02 0.00 -0.04 2.70 2.64 1sc5B1 VAL 51 H 0.00 0.11 -0.46 -0.55 8.24 7.34 1sc5B1 VAL 51 HA 0.00 0.03 0.32 -0.75 4.13 3.73 1sc5B1 GLU 52 H 0.00 0.31 -0.82 -0.55 8.60 7.55 1sc5B1 GLU 52 HA 0.00 -0.01 0.32 -0.75 4.29 3.85 1sc5B1 GLU 53 H 0.00 0.15 -0.58 -0.55 8.60 7.63 1sc5B1 GLU 53 HA 0.00 0.00 0.29 -0.75 4.29 3.83 1sc5B1 LYS 54 H 0.00 0.13 -0.19 -0.55 8.42 7.82 1sc5B1 LYS 54 HA 0.00 -0.15 0.43 -0.75 4.32 3.84 1sc5B1 ASP 55 H 0.01 0.11 0.16 -0.55 8.40 8.13 1sc5B1 ASP 55 HA 0.01 -0.02 0.38 -0.75 4.63 4.24 1sc5B1 LEU 56 H 0.01 0.07 -0.33 -0.55 8.37 7.56 1sc5B1 LEU 56 HA 0.01 0.20 0.42 -0.75 4.35 4.23 1sc5B1 GLU 57 H 0.01 0.69 0.31 -0.55 8.60 9.06 1sc5B1 GLU 57 HA 0.00 0.03 0.40 -0.75 4.29 3.97 1sc5B1 LYS 58 H 0.01 0.16 -0.30 -0.55 8.42 7.73 1sc5B1 LYS 58 HA 0.01 0.10 0.35 -0.75 4.32 4.03 1sc5B1 LYS 59 H 0.01 0.34 0.03 -0.55 8.42 8.25 1sc5B1 LYS 59 HA 0.02 0.09 0.45 -0.75 4.32 4.13 1sc5B1 VAL 60 H 0.01 0.03 -0.48 -0.55 8.24 7.25 1sc5B1 VAL 60 HA 0.01 0.13 0.64 -0.75 4.13 4.15 1sc5B1 LYS 61 H 0.01 1.33 0.30 -0.55 8.42 9.51 1sc5B1 LYS 61 HA 0.00 -0.01 0.36 -0.75 4.32 3.91 1sc5B1 GLU 62 H 0.02 0.40 -0.53 -0.55 8.60 7.95 1sc5B1 GLU 62 HA 0.02 0.03 0.45 -0.75 4.29 4.04 1sc5B1 LEU 63 H 0.04 0.31 -0.21 -0.55 8.37 7.97 1sc5B1 LEU 63 HA 0.13 0.05 0.32 -0.75 4.35 4.10 1sc5B1 LYS 64 H 0.00 0.68 -0.07 -0.55 8.42 8.47 1sc5B1 LYS 64 HA -0.02 0.01 0.45 -0.75 4.32 4.00 1sc5B1 GLU 65 H 0.02 0.52 -0.32 -0.55 8.60 8.28 1sc5B1 GLU 65 HA 0.01 -0.06 0.41 -0.75 4.29 3.91 1sc5B1 LYS 66 H 0.05 0.32 -0.85 -0.55 8.42 7.38 1sc5B1 LYS 66 HA 0.05 0.14 0.68 -0.75 4.32 4.43 1sc5B1 ILE 67 H 0.03 0.34 -0.20 -0.55 8.25 7.87 1sc5B1 ILE 67 HA 0.03 0.10 0.66 -0.75 4.18 4.21 1sc5B1 GLU 68 H 0.00 0.48 0.19 -0.55 8.60 8.72 1sc5B1 GLU 68 HA 0.00 0.08 0.52 -0.75 4.29 4.14 1sc5B1 LYS 69 H 0.02 0.19 -0.33 -0.55 8.42 7.74 1sc5B1 LYS 69 HA 0.01 0.09 0.48 -0.75 4.32 4.15 1sc5B1 GLY 70 H 0.02 0.43 -0.94 -0.55 8.43 7.39 1sc5B1 GLY 70 HA2 0.04 0.08 0.21 -0.51 4.01 3.83 1sc5B1 GLY 70 HA3 0.02 -0.05 0.29 -0.51 4.01 3.76 1sc5B1 GLU 71 H 0.06 0.27 -0.54 -0.55 8.60 7.84 1sc5B1 GLU 71 HA 0.02 0.10 0.93 -0.75 4.29 4.59 1sc5B1 TYR 72 H 0.11 0.18 -0.25 -0.55 8.29 7.78 1sc5B1 TYR 72 HA 0.00 0.01 0.62 -0.75 4.56 4.44 1sc5B1 TYR 72 HB2 0.00 0.11 -0.33 -0.04 3.06 2.80 1sc5B1 TYR 72 HB3 0.00 -0.02 0.02 -0.04 2.98 2.94 1sc5B1 TYR 72 HD2 0.00 -0.01 -0.36 -0.04 7.15 6.74 1sc5B1 TYR 72 HE2 0.00 -0.03 -0.09 -0.04 6.85 6.70 1sc5B1 GLU 73 H -0.16 0.16 0.11 -0.55 8.60 8.17 1sc5B1 GLU 73 HA 0.11 0.23 0.96 -0.75 4.29 4.84 1sc5B1 VAL 74 H 0.08 0.22 0.07 -0.55 8.24 8.06 1sc5B1 VAL 74 HA 0.13 0.17 0.78 -0.75 4.13 4.46 1sc5B1 SER 75 H 0.03 0.32 -0.03 -0.55 8.46 8.23 1sc5B1 SER 75 HA 0.01 0.15 0.61 -0.75 4.49 4.51 1sc5B1 SER 75 HB2 0.00 0.01 0.10 -0.04 3.95 4.01 1sc5B1 SER 75 HB3 -0.00 0.12 0.06 -0.04 3.93 4.07 1sc5B1 ASP 76 H 0.01 0.25 0.19 -0.55 8.40 8.30 1sc5B1 ASP 76 HA 0.02 0.10 0.30 -0.75 4.63 4.29 1sc5B1 ASP 76 HB2 0.01 -0.01 0.05 -0.04 2.71 2.71 1sc5B1 ASP 76 HB3 0.01 0.06 0.07 -0.04 2.70 2.79 1sc5B1 GLU 77 H 0.01 0.01 -0.52 -0.55 8.60 7.56 1sc5B1 GLU 77 HA 0.01 0.12 0.37 -0.75 4.29 4.03 1sc5B1 LYS 78 H 0.01 0.11 0.02 -0.55 8.42 8.01 1sc5B1 LYS 78 HA 0.02 0.02 0.41 -0.75 4.32 4.01 1sc5B1 LYS 78 HB2 0.03 0.07 0.17 -0.04 1.87 2.09 1sc5B1 LYS 78 HB3 0.03 0.04 0.04 -0.04 1.79 1.86 1sc5B1 LYS 78 HG2 -0.02 0.04 0.09 -0.04 1.46 1.53 1sc5B1 LYS 78 HG3 -0.01 -0.09 0.13 -0.04 1.46 1.45 1sc5B1 LYS 78 HD2 -0.03 -0.15 0.14 -0.04 1.69 1.60 1sc5B1 LYS 78 HD3 -0.05 0.11 0.13 -0.04 1.68 1.83 1sc5B1 LYS 78 HE2 -0.07 -0.02 0.06 -0.04 2.99 2.91 1sc5B1 LYS 78 HE3 -0.14 0.01 0.08 -0.04 2.99 2.90 1sc5B1 VAL 79 H 0.03 0.45 -0.34 -0.55 8.24 7.83 1sc5B1 VAL 79 HA 0.04 0.02 0.36 -0.75 4.13 3.80 1sc5B1 VAL 80 H 0.02 0.53 -0.16 -0.55 8.24 8.08 1sc5B1 VAL 80 HA 0.02 0.02 0.52 -0.75 4.13 3.94 1sc5B1 VAL 80 HB 0.02 0.01 0.18 -0.04 2.12 2.29 1sc5B1 VAL 80 HG13 0.02 -0.03 -0.05 -0.04 0.97 0.87 1sc5B1 VAL 80 HG23 0.01 0.08 0.02 -0.04 0.95 1.02 1sc5B1 LYS 81 H 0.03 0.79 0.04 -0.55 8.42 8.72 1sc5B1 LYS 81 HA 0.04 -0.02 0.40 -0.75 4.32 3.99 1sc5B1 GLY 82 H 0.05 0.43 0.05 -0.55 8.43 8.42 1sc5B1 GLY 82 HA2 0.09 -0.02 0.27 -0.51 4.01 3.83 1sc5B1 GLY 82 HA3 0.07 0.07 0.28 -0.51 4.01 3.91 1sc5B1 LEU 83 H 0.08 0.45 -0.31 -0.55 8.37 8.04 1sc5B1 LEU 83 HA 0.23 -0.05 0.34 -0.75 4.35 4.13 1sc5B1 LEU 83 HB2 0.05 0.09 0.20 -0.04 1.64 1.94 1sc5B1 LEU 83 HB3 0.03 -0.07 0.03 -0.04 1.64 1.60 1sc5B1 LEU 83 HG 0.04 0.09 0.12 -0.04 1.64 1.85 1sc5B1 LEU 83 HD13 -0.01 -0.03 -0.03 -0.04 0.93 0.81 1sc5B1 LEU 83 HD23 0.04 -0.03 0.04 -0.04 0.89 0.90 1sc5B1 ILE 84 H 0.11 0.83 -0.02 -0.55 8.25 8.62 1sc5B1 ILE 84 HA 0.17 0.04 0.65 -0.75 4.18 4.29 1sc5B1 ILE 84 HB 0.07 0.11 0.27 -0.04 1.89 2.30 1sc5B1 ILE 84 HG12 0.05 0.08 0.05 -0.04 1.49 1.62 1sc5B1 ILE 84 HG13 0.04 -0.07 0.01 -0.04 1.21 1.15 1sc5B1 ILE 84 HG23 0.06 -0.02 -0.18 -0.04 0.93 0.74 1sc5B1 ILE 84 HD13 0.05 -0.01 -0.03 -0.04 0.88 0.85 1sc5B1 GLU 85 H 0.10 0.43 0.08 -0.55 8.60 8.65 1sc5B1 GLU 85 HA 0.06 -0.05 0.28 -0.75 4.29 3.83 1sc5B1 GLU 85 HB2 0.09 0.06 -0.12 -0.04 2.09 2.08 1sc5B1 GLU 85 HB3 0.06 -0.01 0.00 -0.04 1.99 2.00 1sc5B1 GLU 85 HG2 0.05 -0.01 -0.01 -0.04 2.34 2.34 1sc5B1 GLU 85 HG3 0.04 -0.04 -0.04 -0.04 2.34 2.26 1sc5B1 PHE 86 H 0.27 0.26 -1.02 -0.55 8.34 7.30 1sc5B1 PHE 86 HA -0.03 0.07 0.72 -0.75 4.62 4.63 1sc5B1 PHE 86 HB2 0.00 -0.06 -0.00 -0.04 3.15 3.05 1sc5B1 PHE 86 HB3 0.09 0.10 0.09 -0.04 3.06 3.30 1sc5B1 PHE 86 HD2 -0.51 0.02 -0.07 -0.04 7.28 6.67 1sc5B1 PHE 86 HE2 -0.63 -0.03 -0.04 -0.04 7.38 6.64 1sc5B1 PHE 86 HZ -0.23 -0.03 -0.03 -0.04 7.32 6.98 1sc5B1 PHE 87 H 0.55 0.47 0.16 -0.55 8.34 8.96 1sc5B1 PHE 87 HA -0.01 0.01 0.45 -0.75 4.62 4.32 1sc5B1 PHE 87 HB2 0.13 0.27 0.33 -0.04 3.15 3.84 1sc5B1 PHE 87 HB3 0.08 -0.09 0.17 -0.04 3.06 3.17 1sc5B1 PHE 87 HD2 0.18 0.16 0.17 -0.04 7.28 7.75 1sc5B1 PHE 87 HE2 0.03 -0.04 0.03 -0.04 7.38 7.35 1sc5B1 PHE 87 HZ 0.07 -0.04 0.01 -0.04 7.32 7.31 1sc5B1 THR 88 H 0.06 0.35 -0.76 -0.55 8.28 7.37 1sc5B1 THR 88 HA 0.02 0.16 0.61 -0.75 4.39 4.42 1sc5B1 THR 88 HB 0.03 -0.06 -0.01 -0.04 4.32 4.24 1sc5B1 THR 88 HG23 0.08 -0.02 -0.23 -0.04 1.22 1.01