============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 7 0.840 99.870 45.807 -12.953 -99.200 -91.000 TYR 8 0.840 92.360 48.123 -13.572 -99.200 -91.000 TRP 12 1.040 94.367 50.845 -7.007 -99.200 -91.000 TRP6 12 1.020 95.363 52.741 -6.021 -99.200 -91.000 HIS 32 0.900 101.388 33.328 -24.620 -99.200 -91.000 TYR 34 0.840 96.524 38.382 -16.225 -99.200 -91.000 TRP 37 1.040 85.491 40.368 -18.502 -99.200 -91.000 TRP6 37 1.020 87.056 39.558 -20.069 -99.200 -91.000 TRP 52 1.040 98.765 33.377 -18.782 -99.200 -91.000 TRP6 52 1.020 97.641 33.501 -16.715 -99.200 -91.000 PHE 56 1.000 97.720 24.244 -23.623 -99.200 -91.000 TYR 59 0.840 102.008 28.506 -27.310 -99.200 -91.000 TYR 74 0.840 82.573 36.651 -17.784 -99.200 -91.000 PHE 75 1.000 93.086 33.880 -18.483 -99.200 -91.000 PHE 82 1.000 101.844 48.122 -25.187 -99.200 -91.000 PHE 87 1.000 87.665 43.328 -21.138 -99.200 -91.000 HIS 89 0.900 81.389 35.517 -23.082 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nysA1 GLU 25 HA 0.01 -0.11 0.21 -0.75 4.29 3.65 1nysA1 THR 26 H -0.00 0.04 0.08 -0.55 8.28 7.85 1nysA1 THR 26 HA -0.01 -0.09 0.37 -0.75 4.39 3.90 1nysA1 ARG 27 H -0.03 -0.01 0.16 -0.55 8.46 8.03 1nysA1 ARG 27 HA -0.07 -0.12 0.51 -0.75 4.34 3.91 1nysA1 ARG 27 HB2 -0.03 -0.03 0.00 -0.04 1.90 1.79 1nysA1 ARG 27 HB3 -0.03 0.03 -0.03 -0.04 1.80 1.73 1nysA1 ARG 27 HG2 -0.04 0.14 -0.03 -0.04 1.67 1.70 1nysA1 ARG 27 HG3 -0.03 -0.01 -0.17 -0.04 1.67 1.42 1nysA1 ARG 27 HD2 -0.09 -0.04 -0.02 -0.04 3.22 3.03 1nysA1 ARG 27 HD3 -0.06 -0.01 0.22 -0.04 3.22 3.32 1nysA1 GLU 28 H -0.20 0.10 0.21 -0.55 8.60 8.16 1nysA1 GLU 28 HA -0.11 0.12 0.94 -0.75 4.29 4.49 1nysA1 GLU 28 HB2 -0.33 -0.07 0.05 -0.04 2.09 1.70 1nysA1 GLU 28 HB3 -0.21 0.03 -0.08 -0.04 1.99 1.69 1nysA1 GLU 28 HG2 -0.02 0.18 -0.02 -0.04 2.34 2.45 1nysA1 GLU 28 HG3 0.01 0.06 -0.19 -0.04 2.34 2.18 1nysA1 CYS 29 H -0.09 1.06 0.39 -0.55 8.50 9.31 1nysA1 CYS 29 HA -0.39 0.04 1.22 -0.75 4.58 4.70 1nysA1 CYS 29 HB2 0.02 -0.00 -0.12 -0.04 2.97 2.83 1nysA1 CYS 29 HB3 0.01 0.14 -0.03 -0.04 2.97 3.04 1nysA1 ILE 30 H 0.05 0.07 0.15 -0.55 8.25 7.97 1nysA1 ILE 30 HA 0.21 0.14 0.73 -0.75 4.18 4.50 1nysA1 ILE 30 HB 0.07 -0.01 -0.03 -0.04 1.89 1.88 1nysA1 ILE 30 HG12 0.29 -0.18 0.08 -0.04 1.49 1.65 1nysA1 ILE 30 HG13 0.13 0.05 -0.02 -0.04 1.21 1.34 1nysA1 ILE 30 HG23 0.09 0.04 -0.09 -0.04 0.93 0.93 1nysA1 ILE 30 HD13 0.19 0.02 0.01 -0.04 0.88 1.06 1nysA1 TYR 31 H 0.23 0.64 0.35 -0.55 8.29 8.96 1nysA1 TYR 31 HA 0.05 0.25 0.64 -0.75 4.56 4.74 1nysA1 TYR 31 HB2 0.06 -0.13 -0.21 -0.04 3.06 2.74 1nysA1 TYR 31 HB3 0.05 -0.03 -0.45 -0.04 2.98 2.52 1nysA1 TYR 31 HD2 0.04 -0.09 -0.32 -0.04 7.15 6.73 1nysA1 TYR 31 HE2 0.04 0.11 -0.08 -0.04 6.85 6.88 1nysA1 TYR 32 H -0.82 0.46 0.15 -0.55 8.29 7.54 1nysA1 TYR 32 HA -0.02 0.22 0.44 -0.75 4.56 4.45 1nysA1 TYR 32 HB2 -0.06 0.15 -0.16 -0.04 3.06 2.95 1nysA1 TYR 32 HB3 -0.13 -0.12 -0.12 -0.04 2.98 2.56 1nysA1 TYR 32 HD2 -0.02 -0.07 -0.16 -0.04 7.15 6.86 1nysA1 TYR 32 HE2 0.02 -0.01 -0.13 -0.04 6.85 6.68 1nysA1 ASN 33 H -0.51 0.55 0.10 -0.55 8.53 8.12 1nysA1 ASN 33 HA -0.14 0.20 1.09 -0.75 4.76 5.15 1nysA1 ASN 33 HB2 0.10 0.03 -0.03 -0.04 2.88 2.94 1nysA1 ASN 33 HB3 0.18 0.04 0.20 -0.04 2.79 3.16 1nysA1 ASN 33 HD21 0.07 0.03 -0.05 -0.04 7.03 7.05 1nysA1 ASN 33 HD22 0.02 0.12 0.17 -0.04 7.74 8.01 1nysA1 ALA 34 H -0.01 0.64 0.17 -0.55 8.40 8.65 1nysA1 ALA 34 HA 0.08 0.05 0.43 -0.75 4.34 4.15 1nysA1 ALA 34 HB3 0.18 0.03 0.15 -0.04 1.41 1.73 1nysA1 ASN 35 H 0.07 0.11 -0.22 -0.55 8.53 7.94 1nysA1 ASN 35 HA -0.03 0.21 0.74 -0.75 4.76 4.93 1nysA1 ASN 35 HB2 0.03 0.04 0.03 -0.04 2.88 2.95 1nysA1 ASN 35 HB3 0.03 0.02 -0.01 -0.04 2.79 2.79 1nysA1 ASN 35 HD21 -0.05 -0.00 0.05 -0.04 7.03 6.99 1nysA1 ASN 35 HD22 -0.02 0.06 0.02 -0.04 7.74 7.77 1nysA1 TRP 36 H 0.30 0.54 -0.53 -0.55 7.97 7.73 1nysA1 TRP 36 HA 0.02 -0.02 0.16 -0.75 4.62 4.02 1nysA1 TRP 36 HB2 0.00 0.03 -0.58 -0.04 3.23 2.65 1nysA1 TRP 36 HB3 -0.06 0.22 0.04 -0.04 3.23 3.39 1nysA1 TRP 36 HD1 -0.09 0.29 0.03 -0.04 7.22 7.40 1nysA1 TRP 36 HE1 0.01 0.02 0.03 -0.04 10.20 10.22 1nysA1 TRP 36 HE3 0.01 0.25 -0.24 -0.04 7.59 7.56 1nysA1 TRP 36 HZ2 0.02 0.01 0.00 -0.04 7.44 7.43 1nysA1 TRP 36 HZ3 0.01 0.03 -0.02 -0.04 7.13 7.10 1nysA1 TRP 36 HH2 0.01 0.00 -0.00 -0.04 7.19 7.16 1nysA1 GLU 37 H -1.24 0.12 -0.31 -0.55 8.60 6.62 1nysA1 GLU 37 HA -0.55 0.09 0.44 -0.75 4.29 3.52 1nysA1 GLU 37 HB2 -0.63 -0.04 0.11 -0.04 2.09 1.49 1nysA1 GLU 37 HB3 -0.53 0.03 -0.01 -0.04 1.99 1.44 1nysA1 GLU 37 HG2 -2.89 0.01 0.01 -0.04 2.34 -0.57 1nysA1 GLU 37 HG3 -2.12 0.02 0.03 -0.04 2.34 0.23 1nysA1 LEU 38 H -0.23 0.20 0.07 -0.55 8.37 7.86 1nysA1 LEU 38 HA -0.10 0.08 0.51 -0.75 4.35 4.09 1nysA1 LEU 38 HB2 -0.08 0.02 0.15 -0.04 1.64 1.69 1nysA1 LEU 38 HB3 -0.05 0.02 0.01 -0.04 1.64 1.58 1nysA1 LEU 38 HG -0.13 -0.05 0.07 -0.04 1.64 1.49 1nysA1 LEU 38 HD13 -0.05 0.00 0.03 -0.04 0.93 0.86 1nysA1 LEU 38 HD23 -0.06 0.01 0.04 -0.04 0.89 0.83 1nysA1 GLU 39 H -0.04 0.28 -0.28 -0.55 8.60 8.01 1nysA1 GLU 39 HA 0.02 0.08 0.35 -0.75 4.29 3.98 1nysA1 GLU 39 HB2 0.08 -0.01 -0.19 -0.04 2.09 1.93 1nysA1 GLU 39 HB3 0.07 -0.01 -0.00 -0.04 1.99 2.01 1nysA1 GLU 39 HG2 0.02 0.02 -0.09 -0.04 2.34 2.26 1nysA1 GLU 39 HG3 0.01 -0.00 -0.07 -0.04 2.34 2.23 1nysA1 ARG 40 H -0.01 0.24 -0.86 -0.55 8.46 7.27 1nysA1 ARG 40 HA 0.07 0.02 0.33 -0.75 4.34 4.01 1nysA1 THR 41 H 0.22 0.52 0.03 -0.55 8.28 8.49 1nysA1 THR 41 HA 0.09 0.13 0.70 -0.75 4.39 4.56 1nysA1 THR 41 HB 0.17 0.01 -0.29 -0.04 4.32 4.18 1nysA1 THR 41 HG23 0.33 0.06 -0.08 -0.04 1.22 1.49 1nysA1 ASN 42 H 0.01 0.11 0.11 -0.55 8.53 8.21 1nysA1 ASN 42 HA -0.04 0.12 0.65 -0.75 4.76 4.73 1nysA1 ASN 42 HB2 -0.14 -0.02 0.03 -0.04 2.88 2.71 1nysA1 ASN 42 HB3 -0.10 0.07 0.15 -0.04 2.79 2.88 1nysA1 ASN 42 HD21 -0.09 0.02 0.01 -0.04 7.03 6.93 1nysA1 ASN 42 HD22 -0.21 -0.02 -0.00 -0.04 7.74 7.47 1nysA1 GLN 43 H -0.56 0.15 0.14 -0.55 8.47 7.66 1nysA1 GLN 43 HA -0.37 0.15 0.63 -0.75 4.36 4.03 1nysA1 GLN 43 HB2 -2.65 0.01 0.08 -0.04 2.15 -0.46 1nysA1 GLN 43 HB3 -0.86 -0.02 0.08 -0.04 2.02 1.18 1nysA1 GLN 43 HG2 -0.23 -0.01 -0.28 -0.04 2.40 1.84 1nysA1 GLN 43 HG3 -0.53 0.08 0.06 -0.04 2.39 1.95 1nysA1 GLN 43 HE21 -0.05 0.01 -0.01 -0.04 6.97 6.87 1nysA1 GLN 43 HE22 -0.49 -0.02 -0.01 -0.04 7.69 7.13 1nysA1 SER 44 H -0.13 0.14 -0.04 -0.55 8.46 7.88 1nysA1 SER 44 HA 0.24 0.19 0.20 -0.75 4.49 4.36 1nysA1 SER 44 HB2 0.19 0.03 -0.32 -0.04 3.95 3.81 1nysA1 SER 44 HB3 0.06 -0.04 -0.04 -0.04 3.93 3.87 1nysA1 GLY 45 H 0.14 0.34 0.24 -0.55 8.43 8.60 1nysA1 GLY 45 HA2 0.05 0.04 0.33 -0.51 4.01 3.92 1nysA1 GLY 45 HA3 0.03 0.18 0.90 -0.51 4.01 4.61 1nysA1 LEU 46 H 0.06 0.23 0.17 -0.55 8.37 8.27 1nysA1 LEU 46 HA 0.19 0.08 1.26 -0.75 4.35 5.13 1nysA1 LEU 46 HB2 0.30 0.16 -0.03 -0.04 1.64 2.03 1nysA1 LEU 46 HB3 0.24 -0.04 -0.12 -0.04 1.64 1.67 1nysA1 LEU 46 HG 0.10 -0.06 0.06 -0.04 1.64 1.70 1nysA1 LEU 46 HD13 0.11 0.00 -0.17 -0.04 0.93 0.82 1nysA1 LEU 46 HD23 0.26 0.00 -0.08 -0.04 0.89 1.02 1nysA1 GLU 47 H 0.15 0.48 0.15 -0.55 8.60 8.83 1nysA1 GLU 47 HA 0.03 0.17 0.86 -0.75 4.29 4.60 1nysA1 GLU 47 HB2 0.21 0.03 -0.05 -0.04 2.09 2.24 1nysA1 GLU 47 HB3 0.22 -0.05 -0.03 -0.04 1.99 2.10 1nysA1 GLU 47 HG2 0.11 -0.04 -0.40 -0.04 2.34 1.97 1nysA1 GLU 47 HG3 0.08 0.09 -0.03 -0.04 2.34 2.44 1nysA1 ARG 48 H 0.02 0.21 0.18 -0.55 8.46 8.32 1nysA1 ARG 48 HA -0.00 0.08 1.02 -0.75 4.34 4.69 1nysA1 ARG 48 HB2 0.02 -0.05 0.08 -0.04 1.90 1.92 1nysA1 ARG 48 HB3 0.01 -0.02 0.16 -0.04 1.80 1.91 1nysA1 ARG 48 HG2 0.00 0.26 0.08 -0.04 1.67 1.97 1nysA1 ARG 48 HG3 0.01 -0.04 0.08 -0.04 1.67 1.68 1nysA1 ARG 48 HD2 0.02 0.04 -0.01 -0.04 3.22 3.23 1nysA1 ARG 48 HD3 0.02 -0.07 0.01 -0.04 3.22 3.14 1nysA1 CYS 49 H -0.00 0.22 0.11 -0.55 8.50 8.28 1nysA1 CYS 49 HA 0.03 0.05 0.59 -0.75 4.58 4.49 1nysA1 CYS 49 HB2 0.00 0.03 -0.12 -0.04 2.97 2.84 1nysA1 CYS 49 HB3 0.03 0.01 0.02 -0.04 2.97 2.99 1nysA1 GLU 50 H 0.01 0.14 0.20 -0.55 8.60 8.41 1nysA1 GLU 50 HA -0.00 0.25 0.84 -0.75 4.29 4.63 1nysA1 GLU 50 HB2 0.00 -0.05 0.01 -0.04 2.09 2.01 1nysA1 GLU 50 HB3 -0.00 -0.03 0.09 -0.04 1.99 2.01 1nysA1 GLU 50 HG2 0.00 0.07 -0.02 -0.04 2.34 2.35 1nysA1 GLU 50 HG3 0.01 0.03 -0.14 -0.04 2.34 2.19 1nysA1 GLY 51 H -0.01 0.36 0.07 -0.55 8.43 8.31 1nysA1 GLY 51 HA2 -0.01 0.08 0.24 -0.51 4.01 3.81 1nysA1 GLY 51 HA3 -0.01 0.13 0.22 -0.51 4.01 3.85 1nysA1 ASP 54 HA -0.01 -0.08 -0.62 -0.75 4.63 3.17 1nysA1 ASP 54 HB2 -0.01 -0.02 -0.14 -0.04 2.71 2.50 1nysA1 ASP 54 HB3 -0.01 0.00 0.02 -0.04 2.70 2.68 1nysA1 LYS 55 H -0.01 0.25 0.06 -0.55 8.42 8.17 1nysA1 LYS 55 HA 0.01 0.12 0.69 -0.75 4.32 4.38 1nysA1 LYS 55 HB2 0.01 -0.05 0.05 -0.04 1.87 1.83 1nysA1 LYS 55 HB3 0.04 -0.04 0.12 -0.04 1.79 1.87 1nysA1 LYS 55 HG2 0.04 0.03 0.08 -0.04 1.46 1.57 1nysA1 LYS 55 HG3 0.02 0.08 -0.33 -0.04 1.46 1.19 1nysA1 LYS 55 HD2 0.02 -0.04 -0.01 -0.04 1.69 1.62 1nysA1 LYS 55 HD3 0.05 -0.02 0.02 -0.04 1.68 1.69 1nysA1 LYS 55 HE2 0.04 -0.00 0.01 -0.04 2.99 3.00 1nysA1 LYS 55 HE3 0.02 0.05 -0.02 -0.04 2.99 2.99 1nysA1 ARG 56 H 0.01 0.09 0.10 -0.55 8.46 8.11 1nysA1 ARG 56 HA -0.10 0.10 0.42 -0.75 4.34 4.01 1nysA1 ARG 56 HB2 0.08 -0.06 -0.02 -0.04 1.90 1.86 1nysA1 ARG 56 HB3 -0.17 0.02 0.02 -0.04 1.80 1.63 1nysA1 ARG 56 HG2 -0.15 0.04 -0.00 -0.04 1.67 1.52 1nysA1 ARG 56 HG3 -0.18 0.01 0.04 -0.04 1.67 1.49 1nysA1 ARG 56 HD2 -0.65 -0.01 -0.06 -0.04 3.22 2.46 1nysA1 ARG 56 HD3 -0.22 0.01 -0.00 -0.04 3.22 2.97 1nysA1 LEU 57 H -0.22 0.20 0.15 -0.55 8.37 7.95 1nysA1 LEU 57 HA -0.15 0.11 0.93 -0.75 4.35 4.49 1nysA1 LEU 57 HB2 -0.07 -0.10 0.12 -0.04 1.64 1.55 1nysA1 LEU 57 HB3 -0.04 0.03 -0.04 -0.04 1.64 1.56 1nysA1 LEU 57 HG -0.06 0.05 -0.41 -0.04 1.64 1.18 1nysA1 LEU 57 HD13 -0.03 -0.02 -0.26 -0.04 0.93 0.59 1nysA1 LEU 57 HD23 -0.03 0.02 -0.15 -0.04 0.89 0.69 1nysA1 HIS 58 H 0.01 0.66 0.28 -0.55 8.41 8.82 1nysA1 HIS 58 HA 0.12 0.18 1.07 -0.75 4.63 5.24 1nysA1 HIS 58 HB2 0.40 -0.04 -0.02 -0.04 3.26 3.57 1nysA1 HIS 58 HB3 0.18 0.09 0.21 -0.04 3.20 3.63 1nysA1 HIS 58 HD2 0.34 -0.05 -0.42 -0.04 6.97 6.80 1nysA1 HIS 58 HE1 0.33 -0.05 -0.25 -0.04 7.75 7.73 1nysA1 CYS 59 H 0.25 0.53 0.45 -0.55 8.50 9.18 1nysA1 CYS 59 HA 0.33 0.10 0.90 -0.75 4.58 5.15 1nysA1 CYS 59 HB2 0.07 0.01 -0.05 -0.04 2.97 2.95 1nysA1 CYS 59 HB3 0.05 0.05 0.09 -0.04 2.97 3.12 1nysA1 TYR 60 H 0.17 0.47 0.30 -0.55 8.29 8.67 1nysA1 TYR 60 HA -0.37 0.38 1.09 -0.75 4.56 4.91 1nysA1 TYR 60 HB2 -0.90 0.02 0.13 -0.04 3.06 2.27 1nysA1 TYR 60 HB3 -0.47 -0.08 -0.18 -0.04 2.98 2.20 1nysA1 TYR 60 HD2 0.20 0.01 -0.32 -0.04 7.15 7.00 1nysA1 TYR 60 HE2 0.22 -0.01 -0.32 -0.04 6.85 6.70 1nysA1 ALA 61 H -0.35 0.30 0.22 -0.55 8.40 8.02 1nysA1 ALA 61 HA -0.28 0.24 0.78 -0.75 4.34 4.33 1nysA1 ALA 61 HB3 -0.11 0.03 -0.05 -0.04 1.41 1.23 1nysA1 SER 62 H 0.01 0.79 0.39 -0.55 8.46 9.11 1nysA1 SER 62 HA -0.09 0.39 1.00 -0.75 4.49 5.04 1nysA1 SER 62 HB2 0.10 0.07 0.09 -0.04 3.95 4.17 1nysA1 SER 62 HB3 0.29 -0.02 0.03 -0.04 3.93 4.19 1nysA1 TRP 63 H -0.39 0.33 0.18 -0.55 7.97 7.55 1nysA1 TRP 63 HA -0.02 0.21 0.88 -0.75 4.62 4.94 1nysA1 TRP 63 HB2 -0.09 0.02 -0.18 -0.04 3.23 2.94 1nysA1 TRP 63 HB3 -0.41 -0.01 -0.36 -0.04 3.23 2.41 1nysA1 TRP 63 HD1 -0.19 0.07 -0.57 -0.04 7.22 6.49 1nysA1 TRP 63 HE1 -0.54 0.03 -0.24 -0.04 10.20 9.41 1nysA1 TRP 63 HE3 -0.70 -0.12 -0.60 -0.04 7.59 6.13 1nysA1 TRP 63 HZ2 0.20 0.05 -0.23 -0.04 7.44 7.42 1nysA1 TRP 63 HZ3 -0.31 0.04 -0.24 -0.04 7.13 6.58 1nysA1 TRP 63 HH2 0.13 0.07 -0.19 -0.04 7.19 7.15 1nysA1 ARG 64 H 0.33 0.42 0.24 -0.55 8.46 8.90 1nysA1 ARG 64 HA 0.29 0.21 0.92 -0.75 4.34 5.01 1nysA1 ARG 64 HB2 0.15 -0.08 0.20 -0.04 1.90 2.12 1nysA1 ARG 64 HB3 0.14 0.02 0.07 -0.04 1.80 2.00 1nysA1 ARG 64 HG2 0.10 0.08 -0.04 -0.04 1.67 1.77 1nysA1 ARG 64 HG3 0.11 0.00 -0.07 -0.04 1.67 1.68 1nysA1 ARG 64 HD2 0.08 -0.05 0.01 -0.04 3.22 3.22 1nysA1 ARG 64 HD3 0.08 0.09 0.06 -0.04 3.22 3.42 1nysA1 ASN 65 H 0.39 0.30 -0.02 -0.55 8.53 8.66 1nysA1 ASN 65 HA 0.05 0.29 0.83 -0.75 4.76 5.18 1nysA1 ASN 65 HB2 -0.57 -0.03 -0.13 -0.04 2.88 2.11 1nysA1 ASN 65 HB3 -0.21 0.06 0.16 -0.04 2.79 2.75 1nysA1 ASN 65 HD21 -0.10 -0.02 -0.06 -0.04 7.03 6.81 1nysA1 ASN 65 HD22 -0.20 0.06 -0.02 -0.04 7.74 7.53 1nysA1 SER 66 H 0.08 0.47 -0.02 -0.55 8.46 8.45 1nysA1 SER 66 HA 0.07 0.14 0.94 -0.75 4.49 4.89 1nysA1 SER 67 H 0.04 0.16 0.09 -0.55 8.46 8.20 1nysA1 SER 67 HA 0.02 0.00 0.34 -0.75 4.49 4.10 1nysA1 GLY 68 H 0.01 0.07 -0.07 -0.55 8.43 7.89 1nysA1 GLY 68 HA2 -0.01 -0.00 0.22 -0.51 4.01 3.71 1nysA1 GLY 68 HA3 -0.00 0.03 0.31 -0.51 4.01 3.84 1nysA1 THR 69 H 0.02 0.11 -0.43 -0.55 8.28 7.42 1nysA1 THR 69 HA 0.00 0.07 0.66 -0.75 4.39 4.37 1nysA1 ILE 70 H -0.00 0.19 0.08 -0.55 8.25 7.97 1nysA1 ILE 70 HA 0.10 0.46 1.04 -0.75 4.18 5.02 1nysA1 ILE 70 HB -0.04 -0.02 0.19 -0.04 1.89 1.97 1nysA1 ILE 70 HG12 -0.17 0.04 -0.06 -0.04 1.49 1.26 1nysA1 ILE 70 HG13 -0.04 0.02 -0.16 -0.04 1.21 1.00 1nysA1 ILE 70 HG23 -0.01 -0.01 -0.20 -0.04 0.93 0.67 1nysA1 ILE 70 HD13 -0.08 -0.03 -0.08 -0.04 0.88 0.65 1nysA1 GLU 71 H 0.14 0.46 0.21 -0.55 8.60 8.87 1nysA1 GLU 71 HA 0.08 0.13 0.88 -0.75 4.29 4.62 1nysA1 GLU 71 HB2 0.09 0.01 0.00 -0.04 2.09 2.15 1nysA1 GLU 71 HB3 0.12 -0.04 0.18 -0.04 1.99 2.20 1nysA1 GLU 71 HG2 0.13 0.23 -0.22 -0.04 2.34 2.45 1nysA1 GLU 71 HG3 0.10 -0.02 0.02 -0.04 2.34 2.41 1nysA1 LEU 72 H 0.06 0.17 0.15 -0.55 8.37 8.20 1nysA1 LEU 72 HA 0.09 0.03 0.46 -0.75 4.35 4.17 1nysA1 LEU 72 HB2 -0.07 -0.03 0.11 -0.04 1.64 1.61 1nysA1 LEU 72 HB3 0.05 0.01 -0.19 -0.04 1.64 1.47 1nysA1 LEU 72 HG -0.15 0.01 0.01 -0.04 1.64 1.48 1nysA1 LEU 72 HD13 -0.87 0.00 -0.06 -0.04 0.93 -0.04 1nysA1 LEU 72 HD23 -0.18 0.01 -0.08 -0.04 0.89 0.59 1nysA1 VAL 73 H 0.15 0.86 0.55 -0.55 8.24 9.25 1nysA1 VAL 73 HA 0.16 0.12 0.97 -0.75 4.13 4.62 1nysA1 VAL 73 HB 0.12 -0.03 0.03 -0.04 2.12 2.20 1nysA1 VAL 73 HG13 0.10 -0.02 -0.06 -0.04 0.97 0.95 1nysA1 VAL 73 HG23 0.12 -0.00 -0.18 -0.04 0.95 0.85 1nysA1 LYS 74 H 0.12 0.38 0.43 -0.55 8.42 8.80 1nysA1 LYS 74 HA 0.06 0.38 0.80 -0.75 4.32 4.82 1nysA1 LYS 74 HB2 0.32 -0.07 -0.02 -0.04 1.87 2.05 1nysA1 LYS 74 HB3 0.15 0.03 0.09 -0.04 1.79 2.02 1nysA1 LYS 74 HG2 0.08 0.16 0.11 -0.04 1.46 1.77 1nysA1 LYS 74 HG3 0.14 -0.09 -0.39 -0.04 1.46 1.07 1nysA1 LYS 74 HD2 0.17 -0.02 -0.06 -0.04 1.69 1.74 1nysA1 LYS 74 HD3 0.16 0.02 -0.01 -0.04 1.68 1.82 1nysA1 LYS 74 HE2 0.07 -0.07 0.04 -0.04 2.99 2.99 1nysA1 LYS 74 HE3 0.09 -0.01 -0.03 -0.04 2.99 3.00 1nysA1 LYS 75 H -0.25 0.53 0.34 -0.55 8.42 8.50 1nysA1 LYS 75 HA -0.70 0.17 0.59 -0.75 4.32 3.62 1nysA1 LYS 75 HB2 -0.05 -0.10 -0.19 -0.04 1.87 1.48 1nysA1 LYS 75 HB3 -0.13 0.23 -0.19 -0.04 1.79 1.66 1nysA1 LYS 75 HG2 -0.20 0.20 0.27 -0.04 1.46 1.69 1nysA1 LYS 75 HG3 -0.15 -0.05 -0.07 -0.04 1.46 1.15 1nysA1 LYS 75 HD2 -0.06 -0.08 -0.18 -0.04 1.69 1.34 1nysA1 LYS 75 HD3 -0.03 -0.04 -0.16 -0.04 1.68 1.40 1nysA1 LYS 75 HE2 -0.00 0.37 -0.00 -0.04 2.99 3.32 1nysA1 LYS 75 HE3 -0.15 -0.14 -0.07 -0.04 2.99 2.59 1nysA1 GLY 76 H -0.57 0.34 0.26 -0.55 8.43 7.92 1nysA1 GLY 76 HA2 0.09 0.09 0.28 -0.51 4.01 3.96 1nysA1 GLY 76 HA3 0.17 0.06 0.51 -0.51 4.01 4.23 1nysA1 CYS 77 H 0.27 0.12 0.09 -0.55 8.50 8.43 1nysA1 CYS 77 HA 0.24 0.18 0.66 -0.75 4.58 4.90 1nysA1 CYS 77 HB2 0.16 -0.01 0.06 -0.04 2.97 3.14 1nysA1 CYS 77 HB3 0.13 0.05 -0.08 -0.04 2.97 3.03 1nysA1 TRP 78 H 0.40 0.74 0.02 -0.55 7.97 8.58 1nysA1 TRP 78 HA 0.09 0.16 0.82 -0.75 4.62 4.93 1nysA1 TRP 78 HB2 0.30 0.00 -0.35 -0.04 3.23 3.14 1nysA1 TRP 78 HB3 0.25 -0.10 -0.27 -0.04 3.23 3.06 1nysA1 TRP 78 HD1 0.18 -0.12 -0.33 -0.04 7.22 6.91 1nysA1 TRP 78 HE1 -0.01 -0.05 -0.10 -0.04 10.20 10.00 1nysA1 TRP 78 HE3 -0.74 0.03 -0.17 -0.04 7.59 6.67 1nysA1 TRP 78 HZ2 -0.22 -0.01 -0.07 -0.04 7.44 7.10 1nysA1 TRP 78 HZ3 -0.58 0.00 -0.10 -0.04 7.13 6.42 1nysA1 TRP 78 HH2 -0.30 0.00 -0.07 -0.04 7.19 6.78 1nysA1 LEU 79 H -0.51 0.18 0.05 -0.55 8.37 7.54 1nysA1 LEU 79 HA 0.00 0.11 0.63 -0.75 4.35 4.33 1nysA1 LEU 79 HB2 -0.29 -0.01 0.07 -0.04 1.64 1.37 1nysA1 LEU 79 HB3 -0.08 0.05 -0.06 -0.04 1.64 1.50 1nysA1 LEU 79 HG -0.15 -0.02 -0.02 -0.04 1.64 1.41 1nysA1 LEU 79 HD13 -0.12 0.01 -0.02 -0.04 0.93 0.76 1nysA1 LEU 79 HD23 -0.04 0.01 0.01 -0.04 0.89 0.83 1nysA1 ASP 80 H 0.06 0.36 0.14 -0.55 8.40 8.42 1nysA1 ASP 80 HA 0.51 -0.04 0.16 -0.75 4.63 4.51 1nysA1 ASP 80 HB2 0.10 0.13 0.12 -0.04 2.71 3.02 1nysA1 ASP 80 HB3 0.13 0.01 0.09 -0.04 2.70 2.90 1nysA1 ASP 81 H 0.51 0.13 -0.14 -0.55 8.40 8.35 1nysA1 ASP 81 HA 0.02 0.15 0.79 -0.75 4.63 4.84 1nysA1 ASP 81 HB2 0.51 0.18 -0.05 -0.04 2.71 3.32 1nysA1 ASP 81 HB3 0.15 -0.05 -0.01 -0.04 2.70 2.75 1nysA1 PHE 82 H -0.16 0.24 0.13 -0.55 8.34 8.00 1nysA1 PHE 82 HA -2.06 0.08 0.39 -0.75 4.62 2.28 1nysA1 PHE 82 HB2 -0.38 0.05 0.05 -0.04 3.15 2.82 1nysA1 PHE 82 HB3 -0.34 0.05 0.10 -0.04 3.06 2.83 1nysA1 PHE 82 HD2 -0.10 0.04 -0.08 -0.04 7.28 7.10 1nysA1 PHE 82 HE2 -0.04 0.04 0.00 -0.04 7.38 7.34 1nysA1 PHE 82 HZ -0.03 0.03 0.01 -0.04 7.32 7.28 1nysA1 ASN 83 H -1.22 0.08 -0.22 -0.55 8.53 6.62 1nysA1 ASN 83 HA -0.17 0.12 0.34 -0.75 4.76 4.29 1nysA1 ASN 83 HB2 -0.42 -0.04 -0.02 -0.04 2.88 2.36 1nysA1 ASN 83 HB3 -0.20 0.06 0.09 -0.04 2.79 2.70 1nysA1 ASN 83 HD21 -0.21 0.02 0.01 -0.04 7.03 6.81 1nysA1 ASN 83 HD22 -0.41 0.00 -0.00 -0.04 7.74 7.29 1nysA1 CYS 84 H -0.40 0.26 -1.10 -0.55 8.50 6.71 1nysA1 CYS 84 HA -0.15 0.24 0.67 -0.75 4.58 4.58 1nysA1 CYS 84 HB2 -1.30 0.07 -0.11 -0.04 2.97 1.60 1nysA1 CYS 84 HB3 -0.38 -0.08 -0.04 -0.04 2.97 2.44 1nysA1 TYR 85 H -0.02 0.54 -0.09 -0.55 8.29 8.16 1nysA1 TYR 85 HA 0.12 0.02 0.56 -0.75 4.56 4.50 1nysA1 TYR 85 HB2 0.09 0.14 0.10 -0.04 3.06 3.34 1nysA1 TYR 85 HB3 0.09 -0.03 0.01 -0.04 2.98 3.01 1nysA1 TYR 85 HD2 0.14 0.00 -0.16 -0.04 7.15 7.10 1nysA1 TYR 85 HE2 0.31 -0.04 -0.18 -0.04 6.85 6.90 1nysA1 ASP 86 H 0.15 0.10 0.14 -0.55 8.40 8.24 1nysA1 ASP 86 HA 0.08 0.02 0.30 -0.75 4.63 4.27 1nysA1 ASP 86 HB2 0.10 0.12 -0.06 -0.04 2.71 2.83 1nysA1 ASP 86 HB3 0.06 -0.00 0.17 -0.04 2.70 2.89 1nysA1 ARG 87 H 0.11 0.11 -0.74 -0.55 8.46 7.39 1nysA1 ARG 87 HA 0.04 0.09 0.81 -0.75 4.34 4.53 1nysA1 ARG 87 HB2 0.04 -0.02 -0.07 -0.04 1.90 1.81 1nysA1 ARG 87 HB3 0.02 0.14 0.07 -0.04 1.80 1.99 1nysA1 ARG 87 HG2 0.04 0.20 -0.18 -0.04 1.67 1.69 1nysA1 ARG 87 HG3 -0.01 0.06 -0.03 -0.04 1.67 1.65 1nysA1 ARG 87 HD2 0.01 0.07 0.11 -0.04 3.22 3.37 1nysA1 ARG 87 HD3 0.02 -0.04 0.04 -0.04 3.22 3.20 1nysA1 GLN 88 H 0.04 0.18 0.11 -0.55 8.47 8.25 1nysA1 GLN 88 HA 0.05 0.28 0.65 -0.75 4.36 4.58 1nysA1 GLU 89 H 0.03 0.05 -0.03 -0.55 8.60 8.10 1nysA1 GLU 89 HA 0.02 0.26 0.97 -0.75 4.29 4.79 1nysA1 GLU 89 HB2 0.02 -0.06 0.03 -0.04 2.09 2.04 1nysA1 GLU 89 HB3 0.02 0.05 -0.15 -0.04 1.99 1.86 1nysA1 GLU 89 HG2 0.01 0.09 -0.05 -0.04 2.34 2.35 1nysA1 GLU 89 HG3 0.02 -0.07 -0.21 -0.04 2.34 2.03 1nysA1 CYS 90 H 0.03 0.30 0.07 -0.55 8.50 8.36 1nysA1 CYS 90 HA 0.00 0.26 0.46 -0.75 4.58 4.55 1nysA1 CYS 90 HB2 0.03 0.09 -0.07 -0.04 2.97 2.98 1nysA1 CYS 90 HB3 0.09 0.06 0.20 -0.04 2.97 3.29 1nysA1 VAL 91 H 0.02 0.31 0.28 -0.55 8.24 8.30 1nysA1 VAL 91 HA 0.18 0.21 0.99 -0.75 4.13 4.75 1nysA1 VAL 91 HB 0.03 0.02 -0.01 -0.04 2.12 2.12 1nysA1 VAL 91 HG13 0.05 -0.02 -0.36 -0.04 0.97 0.60 1nysA1 VAL 91 HG23 0.05 -0.02 -0.41 -0.04 0.95 0.52 1nysA1 ALA 92 H 0.29 0.53 0.27 -0.55 8.40 8.94 1nysA1 ALA 92 HA 0.06 0.21 0.92 -0.75 4.34 4.77 1nysA1 ALA 92 HB3 0.28 -0.02 0.16 -0.04 1.41 1.79 1nysA1 THR 93 H -0.01 0.10 0.26 -0.55 8.28 8.08 1nysA1 THR 93 HA -0.09 0.14 0.65 -0.75 4.39 4.34 1nysA1 THR 93 HB -0.03 0.03 0.01 -0.04 4.32 4.29 1nysA1 THR 93 HG23 -0.01 0.03 -0.08 -0.04 1.22 1.12 1nysA1 GLU 94 H -0.04 -0.04 0.13 -0.55 8.60 8.10 1nysA1 GLU 94 HA -0.04 0.01 0.47 -0.75 4.29 3.97 1nysA1 GLU 94 HB2 -0.08 0.02 0.11 -0.04 2.09 2.10 1nysA1 GLU 94 HB3 -0.07 -0.04 0.03 -0.04 1.99 1.86 1nysA1 GLU 94 HG2 -0.05 -0.03 0.11 -0.04 2.34 2.33 1nysA1 GLU 94 HG3 -0.08 0.02 0.06 -0.04 2.34 2.30 1nysA1 GLU 95 H -0.01 -0.00 0.19 -0.55 8.60 8.23 1nysA1 GLU 95 HA 0.11 0.34 0.69 -0.75 4.29 4.67 1nysA1 GLU 95 HB2 0.02 -0.08 0.16 -0.04 2.09 2.15 1nysA1 GLU 95 HB3 0.06 0.03 0.06 -0.04 1.99 2.09 1nysA1 GLU 95 HG2 0.00 0.05 0.09 -0.04 2.34 2.44 1nysA1 GLU 95 HG3 -0.00 -0.08 0.19 -0.04 2.34 2.41 1nysA1 ASN 96 H -0.01 -0.01 0.05 -0.55 8.53 8.02 1nysA1 ASN 96 HA 0.03 0.29 0.84 -0.75 4.76 5.17 1nysA1 ASN 96 HB2 0.03 0.03 -0.03 -0.04 2.88 2.86 1nysA1 ASN 96 HB3 -0.00 -0.06 0.12 -0.04 2.79 2.80 1nysA1 ASN 96 HD21 -0.01 -0.01 0.05 -0.04 7.03 7.03 1nysA1 ASN 96 HD22 -0.01 -0.03 0.05 -0.04 7.74 7.70 1nysA1 PRO 97 HA -0.19 0.05 0.54 -0.51 4.44 4.33 1nysA1 PRO 97 HB2 -0.49 0.17 -0.15 -0.04 2.28 1.77 1nysA1 PRO 97 HB3 -0.26 -0.05 0.01 -0.04 2.02 1.68 1nysA1 PRO 97 HG2 -1.50 0.04 -0.18 -0.04 2.03 0.36 1nysA1 PRO 97 HG3 -0.38 0.00 -0.13 -0.04 2.03 1.48 1nysA1 PRO 97 HD2 -0.08 0.40 -0.51 -0.04 3.68 3.46 1nysA1 PRO 97 HD3 -0.09 -0.14 -0.54 -0.04 3.65 2.84 1nysA1 GLN 98 H -0.17 0.07 0.16 -0.55 8.47 7.99 1nysA1 GLN 98 HA -0.05 0.14 0.57 -0.75 4.36 4.27 1nysA1 VAL 99 H -0.20 0.08 0.04 -0.55 8.24 7.61 1nysA1 VAL 99 HA -0.03 0.26 0.84 -0.75 4.13 4.44 1nysA1 VAL 99 HB -0.10 -0.09 0.11 -0.04 2.12 2.01 1nysA1 VAL 99 HG13 -0.04 0.01 -0.12 -0.04 0.97 0.78 1nysA1 VAL 99 HG23 -0.01 -0.01 -0.10 -0.04 0.95 0.79 1nysA1 TYR 100 H -0.16 0.93 0.31 -0.55 8.29 8.82 1nysA1 TYR 100 HA -0.39 0.10 0.69 -0.75 4.56 4.21 1nysA1 TYR 100 HB2 -2.66 -0.09 -0.06 -0.04 3.06 0.21 1nysA1 TYR 100 HB3 -1.33 0.01 0.02 -0.04 2.98 1.63 1nysA1 TYR 100 HD2 -0.11 0.10 -0.08 -0.04 7.15 7.01 1nysA1 TYR 100 HE2 -0.10 -0.06 -0.04 -0.04 6.85 6.61 1nysA1 PHE 101 H -0.30 0.25 0.22 -0.55 8.34 7.96 1nysA1 PHE 101 HA -0.34 0.35 0.87 -0.75 4.62 4.74 1nysA1 PHE 101 HB2 -0.24 0.07 -0.17 -0.04 3.15 2.78 1nysA1 PHE 101 HB3 -0.25 -0.07 -0.01 -0.04 3.06 2.69 1nysA1 PHE 101 HD2 -0.22 -0.02 -0.19 -0.04 7.28 6.81 1nysA1 PHE 101 HE2 -0.93 -0.04 -0.16 -0.04 7.38 6.20 1nysA1 PHE 101 HZ -2.10 -0.05 -0.15 -0.04 7.32 4.98 1nysA1 CYS 102 H -0.84 0.40 0.30 -0.55 8.50 7.82 1nysA1 CYS 102 HA -0.22 0.22 0.64 -0.75 4.58 4.46 1nysA1 CYS 102 HB2 0.02 -0.06 -0.27 -0.04 2.97 2.62 1nysA1 CYS 102 HB3 0.21 0.02 -0.52 -0.04 2.97 2.64 1nysA1 CYS 103 H -0.21 0.30 0.25 -0.55 8.50 8.29 1nysA1 CYS 103 HA -0.39 0.27 1.01 -0.75 4.58 4.72 1nysA1 CYS 103 HB2 -0.17 -0.06 -0.12 -0.04 2.97 2.57 1nysA1 CYS 103 HB3 -0.16 0.11 -0.07 -0.04 2.97 2.81 1nysA1 CYS 104 H -0.00 0.29 0.35 -0.55 8.50 8.59 1nysA1 CYS 104 HA 0.02 0.15 0.45 -0.75 4.58 4.45 1nysA1 CYS 104 HB2 0.04 0.17 -0.23 -0.04 2.97 2.91 1nysA1 CYS 104 HB3 0.01 0.10 -0.49 -0.04 2.97 2.54 1nysA1 GLU 105 H 0.11 0.88 0.28 -0.55 8.60 9.33 1nysA1 GLU 105 HA 0.22 0.06 0.96 -0.75 4.29 4.78 1nysA1 GLU 105 HB2 0.34 0.25 0.10 -0.04 2.09 2.74 1nysA1 GLU 105 HB3 0.15 -0.06 0.13 -0.04 1.99 2.16 1nysA1 GLU 105 HG2 0.09 -0.01 -0.05 -0.04 2.34 2.32 1nysA1 GLU 105 HG3 0.14 0.09 0.07 -0.04 2.34 2.59 1nysA1 GLY 106 H 0.05 0.11 0.08 -0.55 8.43 8.13 1nysA1 GLY 106 HA2 0.02 -0.07 0.43 -0.51 4.01 3.88 1nysA1 GLY 106 HA3 0.04 0.28 0.89 -0.51 4.01 4.71 1nysA1 ASN 107 H -0.02 0.09 0.18 -0.55 8.53 8.23 1nysA1 ASN 107 HA -0.24 0.02 0.50 -0.75 4.76 4.29 1nysA1 ASN 107 HB2 0.06 0.01 0.12 -0.04 2.88 3.04 1nysA1 ASN 107 HB3 -0.19 0.09 0.05 -0.04 2.79 2.69 1nysA1 ASN 107 HD21 0.00 0.16 -0.01 -0.04 7.03 7.14 1nysA1 ASN 107 HD22 0.09 0.04 0.02 -0.04 7.74 7.84 1nysA1 PHE 108 H -0.65 0.57 0.45 -0.55 8.34 8.16 1nysA1 PHE 108 HA 0.03 -0.18 0.45 -0.75 4.62 4.17 1nysA1 PHE 108 HB2 0.01 0.18 -0.03 -0.04 3.15 3.28 1nysA1 PHE 108 HB3 0.01 -0.05 0.17 -0.04 3.06 3.15 1nysA1 PHE 108 HD2 0.02 0.01 -0.19 -0.04 7.28 7.07 1nysA1 PHE 108 HE2 0.02 0.01 -0.14 -0.04 7.38 7.23 1nysA1 PHE 108 HZ 0.02 0.02 -0.11 -0.04 7.32 7.20 1nysA1 CYS 109 H 0.01 0.39 -0.57 -0.55 8.50 7.79 1nysA1 CYS 109 HA 0.06 0.05 0.36 -0.75 4.58 4.30 1nysA1 CYS 109 HB2 0.04 0.04 -0.01 -0.04 2.97 2.99 1nysA1 CYS 109 HB3 0.04 0.17 0.02 -0.04 2.97 3.16 1nysA1 ASN 110 H 0.03 -0.08 -0.52 -0.55 8.53 7.41 1nysA1 ASN 110 HA 0.03 0.24 0.48 -0.75 4.76 4.76 1nysA1 ASN 110 HB2 -0.05 0.10 0.03 -0.04 2.88 2.91 1nysA1 ASN 110 HB3 -0.03 -0.04 -0.21 -0.04 2.79 2.47 1nysA1 ASN 110 HD21 0.00 -0.14 0.07 -0.04 7.03 6.92 1nysA1 ASN 110 HD22 0.00 -0.07 0.03 -0.04 7.74 7.66 1nysA1 GLU 111 H 0.07 0.48 -0.34 -0.55 8.60 8.27 1nysA1 GLU 111 HA 0.04 0.00 0.39 -0.75 4.29 3.97 1nysA1 GLU 111 HB2 0.09 0.16 0.17 -0.04 2.09 2.48 1nysA1 GLU 111 HB3 0.02 0.00 0.00 -0.04 1.99 1.97 1nysA1 GLU 111 HG2 0.05 -0.06 0.06 -0.04 2.34 2.35 1nysA1 GLU 111 HG3 0.01 -0.02 0.02 -0.04 2.34 2.31 1nysA1 ARG 112 H 0.02 0.25 -0.14 -0.55 8.46 8.03 1nysA1 ARG 112 HA -0.18 0.15 0.87 -0.75 4.34 4.43 1nysA1 PHE 113 H -0.69 0.22 0.12 -0.55 8.34 7.44 1nysA1 PHE 113 HA -0.11 0.30 0.76 -0.75 4.62 4.81 1nysA1 PHE 113 HB2 -0.34 0.01 -0.08 -0.04 3.15 2.70 1nysA1 PHE 113 HB3 -0.20 0.07 -0.22 -0.04 3.06 2.67 1nysA1 PHE 113 HD2 -1.35 0.09 -0.32 -0.04 7.28 5.66 1nysA1 PHE 113 HE2 -1.18 -0.00 -0.12 -0.04 7.38 6.04 1nysA1 PHE 113 HZ -0.56 -0.02 -0.11 -0.04 7.32 6.59 1nysA1 THR 114 H 0.12 0.45 0.24 -0.55 8.28 8.55 1nysA1 THR 114 HA -0.06 0.17 0.82 -0.75 4.39 4.56 1nysA1 THR 114 HB 0.05 0.01 -0.04 -0.04 4.32 4.30 1nysA1 THR 114 HG23 0.03 -0.11 0.11 -0.04 1.22 1.21 1nysA1 HIS 115 H 0.18 0.23 0.17 -0.55 8.41 8.44 1nysA1 HIS 115 HA 0.21 0.14 0.87 -0.75 4.63 5.11 1nysA1 HIS 115 HB2 0.44 -0.00 -0.19 -0.04 3.26 3.48 1nysA1 HIS 115 HB3 0.18 -0.07 -0.00 -0.04 3.20 3.27 1nysA1 HIS 115 HD2 0.48 -0.17 -0.02 -0.04 6.97 7.21 1nysA1 HIS 115 HE1 0.13 -0.10 -0.03 -0.04 7.75 7.70 1nysA1 LEU 116 H -0.28 0.71 0.27 -0.55 8.37 8.53 1nysA1 LEU 116 HA -0.01 0.09 0.74 -0.75 4.35 4.41 1nysA1 LEU 116 HB2 -0.05 0.02 0.06 -0.04 1.64 1.63 1nysA1 LEU 116 HB3 -0.02 0.01 0.22 -0.04 1.64 1.81 1nysA1 LEU 116 HG 0.02 -0.10 -0.29 -0.04 1.64 1.22 1nysA1 LEU 116 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.85 1nysA1 LEU 116 HD23 0.03 0.04 0.03 -0.04 0.89 0.95 1nysA1 PRO 117 HA -0.08 0.60 0.34 -0.51 4.44 4.79