============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 10 0.840 69.089 63.797 98.086 -99.200 -91.000 HIS 13 0.900 75.173 61.568 88.809 -99.200 -91.000 TYR 26 0.840 62.383 63.908 98.614 -99.200 -91.000 PHE 30 1.000 56.065 70.875 101.612 -99.200 -91.000 HIS 31 0.900 48.104 70.473 104.494 -99.200 -91.000 HIS 34 0.900 53.594 80.206 100.578 -99.200 -91.000 PHE 56 1.000 47.780 65.158 96.662 -99.200 -91.000 TRP 60 1.040 44.916 62.673 102.477 -99.200 -91.000 TRP6 60 1.020 43.929 62.725 100.342 -99.200 -91.000 PHE 62 1.000 50.077 69.655 99.164 -99.200 -91.000 TYR 63 0.840 56.460 64.721 96.240 -99.200 -91.000 HIS 67 0.900 67.535 70.058 89.863 -99.200 -91.000 PHE 70 1.000 77.250 69.861 94.869 -99.200 -91.000 TYR 78 0.840 78.031 73.742 97.762 -99.200 -91.000 HIS 84 0.900 55.148 74.567 106.017 -99.200 -91.000 TYR 94 0.840 74.721 74.256 107.898 -99.200 -91.000 TRP 95 1.040 76.246 67.425 100.518 -99.200 -91.000 TRP6 95 1.020 78.237 67.786 99.324 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n3nD1 ILE 1 HA 0.03 -0.09 0.20 -0.75 4.18 3.56 1n3nD1 ILE 1 HB -0.00 -0.06 0.05 -0.04 1.89 1.84 1n3nD1 ILE 1 HG12 0.02 0.30 0.06 -0.04 1.49 1.83 1n3nD1 ILE 1 HG13 0.02 -0.08 0.10 -0.04 1.21 1.20 1n3nD1 ILE 1 HG23 -0.04 -0.01 -0.14 -0.04 0.93 0.70 1n3nD1 ILE 1 HD13 0.00 -0.02 0.01 -0.04 0.88 0.84 1n3nD1 GLN 2 H 0.06 0.07 0.13 -0.55 8.47 8.18 1n3nD1 GLN 2 HA 0.20 0.29 0.82 -0.75 4.36 4.93 1n3nD1 GLN 2 HB2 0.10 -0.04 0.04 -0.04 2.15 2.21 1n3nD1 GLN 2 HB3 0.21 -0.10 0.20 -0.04 2.02 2.29 1n3nD1 GLN 2 HG2 0.12 0.04 0.02 -0.04 2.40 2.54 1n3nD1 GLN 2 HG3 0.08 -0.01 -0.41 -0.04 2.39 2.01 1n3nD1 GLN 2 HE21 -0.01 0.08 -0.13 -0.04 6.97 6.87 1n3nD1 GLN 2 HE22 0.00 -0.02 -0.09 -0.04 7.69 7.54 1n3nD1 LYS 3 H 0.24 0.31 0.22 -0.55 8.42 8.63 1n3nD1 LYS 3 HA 0.09 0.03 0.70 -0.75 4.32 4.38 1n3nD1 LYS 3 HB2 0.17 -0.12 -0.01 -0.04 1.87 1.88 1n3nD1 LYS 3 HB3 0.10 0.28 0.06 -0.04 1.79 2.18 1n3nD1 LYS 3 HG2 0.05 0.08 0.12 -0.04 1.46 1.67 1n3nD1 LYS 3 HG3 0.05 -0.04 -0.49 -0.04 1.46 0.94 1n3nD1 LYS 3 HD2 0.02 -0.04 -0.07 -0.04 1.69 1.56 1n3nD1 LYS 3 HD3 0.05 -0.02 -0.16 -0.04 1.68 1.51 1n3nD1 LYS 3 HE2 0.06 0.25 0.02 -0.04 2.99 3.28 1n3nD1 LYS 3 HE3 0.04 -0.06 0.02 -0.04 2.99 2.96 1n3nD1 THR 4 H 0.07 0.10 0.10 -0.55 8.28 8.01 1n3nD1 THR 4 HA 0.06 0.03 0.37 -0.75 4.39 4.09 1n3nD1 THR 4 HB 0.04 -0.04 0.12 -0.04 4.32 4.41 1n3nD1 THR 4 HG23 0.03 0.01 -0.19 -0.04 1.22 1.03 1n3nD1 PRO 5 HA 0.08 0.29 0.37 -0.51 4.44 4.67 1n3nD1 PRO 5 HB2 -0.13 -0.04 -0.15 -0.04 2.28 1.92 1n3nD1 PRO 5 HB3 -0.30 0.01 -0.01 -0.04 2.02 1.68 1n3nD1 PRO 5 HG2 -0.07 0.01 -0.00 -0.04 2.03 1.92 1n3nD1 PRO 5 HG3 -0.22 0.01 -0.08 -0.04 2.03 1.70 1n3nD1 PRO 5 HD2 -0.00 0.02 0.10 -0.04 3.68 3.77 1n3nD1 PRO 5 HD3 -0.24 0.16 0.17 -0.04 3.65 3.70 1n3nD1 GLN 6 H 0.06 0.55 0.23 -0.55 8.47 8.75 1n3nD1 GLN 6 HA 0.03 0.11 0.80 -0.75 4.36 4.55 1n3nD1 GLN 6 HB2 0.02 -0.11 0.09 -0.04 2.15 2.11 1n3nD1 GLN 6 HB3 0.04 0.03 0.01 -0.04 2.02 2.05 1n3nD1 GLN 6 HG2 0.04 0.06 -0.04 -0.04 2.40 2.41 1n3nD1 GLN 6 HG3 0.03 -0.06 -0.03 -0.04 2.39 2.29 1n3nD1 GLN 6 HE21 0.03 -0.02 -0.02 -0.04 6.97 6.91 1n3nD1 GLN 6 HE22 0.03 -0.05 -0.01 -0.04 7.69 7.61 1n3nD1 ILE 7 H 0.03 0.14 0.13 -0.55 8.25 8.00 1n3nD1 ILE 7 HA 0.04 0.25 0.72 -0.75 4.18 4.43 1n3nD1 ILE 7 HB 0.03 -0.02 -0.04 -0.04 1.89 1.82 1n3nD1 ILE 7 HG12 -0.03 -0.01 -0.29 -0.04 1.49 1.12 1n3nD1 ILE 7 HG13 -0.01 0.10 -0.22 -0.04 1.21 1.04 1n3nD1 ILE 7 HG23 0.02 -0.01 -0.18 -0.04 0.93 0.73 1n3nD1 ILE 7 HD13 -0.03 -0.01 -0.14 -0.04 0.88 0.66 1n3nD1 GLN 8 H 0.13 0.21 0.07 -0.55 8.47 8.33 1n3nD1 GLN 8 HA 0.17 0.07 0.51 -0.75 4.36 4.37 1n3nD1 GLN 8 HB2 0.32 0.11 -0.10 -0.04 2.15 2.44 1n3nD1 GLN 8 HB3 0.42 -0.03 -0.06 -0.04 2.02 2.31 1n3nD1 GLN 8 HG2 0.14 -0.03 0.15 -0.04 2.40 2.62 1n3nD1 GLN 8 HG3 0.13 0.10 -0.04 -0.04 2.39 2.54 1n3nD1 GLN 8 HE21 -0.11 -0.02 -0.04 -0.04 6.97 6.77 1n3nD1 GLN 8 HE22 0.05 0.01 -0.03 -0.04 7.69 7.68 1n3nD1 VAL 9 H 0.24 0.23 0.11 -0.55 8.24 8.26 1n3nD1 VAL 9 HA -0.04 0.48 1.18 -0.75 4.13 5.00 1n3nD1 VAL 9 HB 0.24 -0.04 -0.12 -0.04 2.12 2.16 1n3nD1 VAL 9 HG13 -0.11 -0.01 -0.20 -0.04 0.97 0.61 1n3nD1 VAL 9 HG23 0.05 0.00 -0.26 -0.04 0.95 0.70 1n3nD1 TYR 10 H -0.48 0.54 0.27 -0.55 8.29 8.07 1n3nD1 TYR 10 HA 0.32 0.01 0.58 -0.75 4.56 4.72 1n3nD1 TYR 10 HB2 0.10 0.14 0.02 -0.04 3.06 3.28 1n3nD1 TYR 10 HB3 0.13 0.06 -0.16 -0.04 2.98 2.97 1n3nD1 TYR 10 HD2 0.02 0.11 -0.48 -0.04 7.15 6.76 1n3nD1 TYR 10 HE2 -0.01 -0.02 -0.15 -0.04 6.85 6.63 1n3nD1 SER 11 H 0.33 0.15 0.13 -0.55 8.46 8.52 1n3nD1 SER 11 HA -0.25 0.20 0.83 -0.75 4.49 4.52 1n3nD1 SER 11 HB2 0.14 -0.04 0.13 -0.04 3.95 4.14 1n3nD1 SER 11 HB3 0.12 -0.13 0.08 -0.04 3.93 3.96 1n3nD1 ARG 12 H -0.09 0.31 0.35 -0.55 8.46 8.48 1n3nD1 ARG 12 HA -0.07 0.08 0.49 -0.75 4.34 4.08 1n3nD1 ARG 12 HB2 -0.23 -0.02 0.08 -0.04 1.90 1.69 1n3nD1 ARG 12 HB3 -0.32 -0.17 0.25 -0.04 1.80 1.52 1n3nD1 ARG 12 HG2 -1.40 0.02 -0.25 -0.04 1.67 -0.00 1n3nD1 ARG 12 HG3 -0.34 0.02 -0.06 -0.04 1.67 1.25 1n3nD1 ARG 12 HD2 -0.30 -0.03 -0.04 -0.04 3.22 2.81 1n3nD1 ARG 12 HD3 -0.24 0.00 -0.06 -0.04 3.22 2.88 1n3nD1 HIS 13 H -0.12 -0.06 0.10 -0.55 8.41 7.79 1n3nD1 HIS 13 HA 0.04 0.17 0.66 -0.75 4.63 4.75 1n3nD1 HIS 13 HB2 0.03 0.04 -0.00 -0.04 3.26 3.29 1n3nD1 HIS 13 HB3 0.03 0.06 0.11 -0.04 3.20 3.35 1n3nD1 HIS 13 HD2 0.01 -0.02 0.02 -0.04 6.97 6.93 1n3nD1 HIS 13 HE1 -0.00 0.00 -0.05 -0.04 7.75 7.65 1n3nD1 PRO 14 HA 0.14 0.13 0.42 -0.51 4.44 4.62 1n3nD1 PRO 14 HB2 0.08 -0.02 0.05 -0.04 2.28 2.34 1n3nD1 PRO 14 HB3 0.08 0.06 0.07 -0.04 2.02 2.19 1n3nD1 PRO 14 HG2 0.06 -0.00 0.07 -0.04 2.03 2.13 1n3nD1 PRO 14 HG3 0.08 0.07 0.07 -0.04 2.03 2.21 1n3nD1 PRO 14 HD2 0.12 0.06 0.17 -0.04 3.68 4.00 1n3nD1 PRO 14 HD3 0.15 0.12 0.20 -0.04 3.65 4.08 1n3nD1 PRO 15 HA 0.16 0.06 0.48 -0.51 4.44 4.62 1n3nD1 PRO 15 HB2 0.36 -0.07 -0.01 -0.04 2.28 2.53 1n3nD1 PRO 15 HB3 0.68 -0.02 0.12 -0.04 2.02 2.76 1n3nD1 PRO 15 HG2 0.15 -0.00 0.17 -0.04 2.03 2.30 1n3nD1 PRO 15 HG3 0.27 0.03 0.18 -0.04 2.03 2.47 1n3nD1 PRO 15 HD2 0.16 0.08 0.25 -0.04 3.68 4.13 1n3nD1 PRO 15 HD3 0.28 0.16 0.23 -0.04 3.65 4.28 1n3nD1 GLU 16 H 0.04 0.29 0.07 -0.55 8.60 8.45 1n3nD1 GLU 16 HA 0.05 0.12 0.81 -0.75 4.29 4.51 1n3nD1 GLU 16 HB2 0.03 0.08 -0.13 -0.04 2.09 2.03 1n3nD1 GLU 16 HB3 0.01 -0.01 0.17 -0.04 1.99 2.13 1n3nD1 GLU 16 HG2 0.01 0.10 -0.13 -0.04 2.34 2.28 1n3nD1 GLU 16 HG3 0.02 -0.01 0.02 -0.04 2.34 2.33 1n3nD1 ASN 17 H 0.05 0.10 -0.04 -0.55 8.53 8.10 1n3nD1 ASN 17 HA 0.03 0.26 0.25 -0.75 4.76 4.55 1n3nD1 ASN 17 HB2 0.03 -0.01 0.08 -0.04 2.88 2.94 1n3nD1 ASN 17 HB3 0.04 -0.04 0.01 -0.04 2.79 2.75 1n3nD1 ASN 17 HD21 0.02 0.02 -0.07 -0.04 7.03 6.97 1n3nD1 ASN 17 HD22 0.02 0.02 -0.01 -0.04 7.74 7.73 1n3nD1 GLY 18 H -0.01 0.45 0.17 -0.55 8.43 8.49 1n3nD1 GLY 18 HA2 -0.00 -0.08 0.39 -0.51 4.01 3.81 1n3nD1 GLY 18 HA3 -0.00 0.12 0.78 -0.51 4.01 4.40 1n3nD1 LYS 19 H -0.03 0.81 -0.19 -0.55 8.42 8.46 1n3nD1 LYS 19 HA -0.03 0.08 0.80 -0.75 4.32 4.42 1n3nD1 LYS 19 HB2 -0.01 -0.08 0.07 -0.04 1.87 1.80 1n3nD1 LYS 19 HB3 -0.02 0.05 0.19 -0.04 1.79 1.97 1n3nD1 LYS 19 HG2 -0.03 0.18 -0.03 -0.04 1.46 1.55 1n3nD1 LYS 19 HG3 -0.02 -0.08 0.09 -0.04 1.46 1.41 1n3nD1 LYS 19 HD2 -0.03 -0.07 0.01 -0.04 1.69 1.56 1n3nD1 LYS 19 HD3 -0.01 -0.05 0.02 -0.04 1.68 1.59 1n3nD1 LYS 19 HE2 0.01 -0.02 0.04 -0.04 2.99 2.97 1n3nD1 LYS 19 HE3 0.00 0.08 0.01 -0.04 2.99 3.04 1n3nD1 PRO 20 HA -0.12 0.10 0.46 -0.51 4.44 4.37 1n3nD1 PRO 20 HB2 -0.01 -0.00 0.05 -0.04 2.28 2.28 1n3nD1 PRO 20 HB3 -0.01 -0.03 0.15 -0.04 2.02 2.08 1n3nD1 PRO 20 HG2 -0.01 0.01 0.09 -0.04 2.03 2.07 1n3nD1 PRO 20 HG3 -0.03 0.03 0.06 -0.04 2.03 2.05 1n3nD1 PRO 20 HD2 -0.02 0.06 0.21 -0.04 3.68 3.89 1n3nD1 PRO 20 HD3 -0.03 0.22 0.31 -0.04 3.65 4.11 1n3nD1 ASN 21 H -0.01 0.21 0.35 -0.55 8.53 8.54 1n3nD1 ASN 21 HA 0.14 0.02 0.43 -0.75 4.76 4.60 1n3nD1 ASN 21 HB2 -0.09 0.33 -0.43 -0.04 2.88 2.65 1n3nD1 ASN 21 HB3 -0.00 -0.01 -0.07 -0.04 2.79 2.66 1n3nD1 ASN 21 HD21 0.18 0.16 -0.32 -0.04 7.03 7.00 1n3nD1 ASN 21 HD22 0.08 0.13 -0.08 -0.04 7.74 7.83 1n3nD1 ILE 22 H 0.10 0.15 0.29 -0.55 8.25 8.24 1n3nD1 ILE 22 HA 0.05 0.29 1.00 -0.75 4.18 4.76 1n3nD1 ILE 22 HB -0.13 -0.12 0.12 -0.04 1.89 1.72 1n3nD1 ILE 22 HG12 0.02 -0.08 -0.37 -0.04 1.49 1.02 1n3nD1 ILE 22 HG13 -0.08 0.02 -0.08 -0.04 1.21 1.03 1n3nD1 ILE 22 HG23 -0.11 0.01 -0.19 -0.04 0.93 0.61 1n3nD1 ILE 22 HD13 0.07 0.03 -0.05 -0.04 0.88 0.89 1n3nD1 LEU 23 H -0.31 0.81 0.32 -0.55 8.37 8.64 1n3nD1 LEU 23 HA -0.72 0.20 0.96 -0.75 4.35 4.04 1n3nD1 LEU 23 HB2 -2.47 -0.04 -0.17 -0.04 1.64 -1.09 1n3nD1 LEU 23 HB3 -0.88 0.02 0.03 -0.04 1.64 0.76 1n3nD1 LEU 23 HG -0.65 0.10 -0.36 -0.04 1.64 0.68 1n3nD1 LEU 23 HD13 -1.48 -0.00 -0.23 -0.04 0.93 -0.83 1n3nD1 LEU 23 HD23 -0.66 -0.02 -0.17 -0.04 0.89 0.01 1n3nD1 ASN 24 H -0.60 0.71 0.28 -0.55 8.53 8.36 1n3nD1 ASN 24 HA -0.22 0.23 1.05 -0.75 4.76 5.07 1n3nD1 ASN 24 HB2 -1.42 0.04 0.05 -0.04 2.88 1.51 1n3nD1 ASN 24 HB3 -0.37 0.02 -0.15 -0.04 2.79 2.25 1n3nD1 ASN 24 HD21 -0.13 -0.06 -0.14 -0.04 7.03 6.65 1n3nD1 ASN 24 HD22 -0.20 0.10 -0.19 -0.04 7.74 7.41 1n3nD1 CYS 25 H -0.10 0.84 0.31 -0.55 8.50 9.00 1n3nD1 CYS 25 HA -0.07 0.25 0.99 -0.75 4.58 4.99 1n3nD1 CYS 25 HB2 -0.09 -0.03 -0.03 -0.04 2.97 2.77 1n3nD1 CYS 25 HB3 -0.04 -0.05 0.17 -0.04 2.97 3.01 1n3nD1 TYR 26 H 0.24 0.74 0.22 -0.55 8.29 8.94 1n3nD1 TYR 26 HA 0.11 0.16 0.94 -0.75 4.56 5.01 1n3nD1 TYR 26 HB2 0.34 -0.02 -0.05 -0.04 3.06 3.29 1n3nD1 TYR 26 HB3 0.26 -0.03 0.15 -0.04 2.98 3.32 1n3nD1 TYR 26 HD2 0.11 0.01 -0.08 -0.04 7.15 7.15 1n3nD1 TYR 26 HE2 -0.01 -0.03 -0.15 -0.04 6.85 6.61 1n3nD1 VAL 27 H 0.07 0.41 0.27 -0.55 8.24 8.44 1n3nD1 VAL 27 HA -0.02 0.30 0.79 -0.75 4.13 4.45 1n3nD1 VAL 27 HB -0.01 -0.08 0.10 -0.04 2.12 2.09 1n3nD1 VAL 27 HG13 -0.19 0.01 -0.19 -0.04 0.97 0.55 1n3nD1 VAL 27 HG23 -0.03 0.01 -0.15 -0.04 0.95 0.74 1n3nD1 THR 28 H 0.01 0.50 0.30 -0.55 8.28 8.54 1n3nD1 THR 28 HA 0.20 0.19 1.05 -0.75 4.39 5.08 1n3nD1 THR 28 HB -0.11 -0.08 0.11 -0.04 4.32 4.20 1n3nD1 THR 28 HG23 -0.92 0.05 -0.37 -0.04 1.22 -0.06 1n3nD1 GLN 29 H 0.03 0.16 0.10 -0.55 8.47 8.21 1n3nD1 GLN 29 HA 0.04 -0.02 0.28 -0.75 4.36 3.91 1n3nD1 GLN 29 HB2 0.04 -0.11 -0.32 -0.04 2.15 1.72 1n3nD1 GLN 29 HB3 0.07 0.19 0.06 -0.04 2.02 2.29 1n3nD1 GLN 29 HG2 0.03 -0.00 0.01 -0.04 2.40 2.40 1n3nD1 GLN 29 HG3 0.05 0.03 0.08 -0.04 2.39 2.51 1n3nD1 GLN 29 HE21 0.01 -0.07 -0.01 -0.04 6.97 6.86 1n3nD1 GLN 29 HE22 0.02 0.05 0.00 -0.04 7.69 7.72 1n3nD1 PHE 30 H 0.11 0.13 -0.49 -0.55 8.34 7.54 1n3nD1 PHE 30 HA 0.00 0.48 0.88 -0.75 4.62 5.22 1n3nD1 PHE 30 HB2 -0.51 -0.04 0.05 -0.04 3.15 2.61 1n3nD1 PHE 30 HB3 -0.20 -0.04 -0.06 -0.04 3.06 2.71 1n3nD1 PHE 30 HD2 -0.02 0.10 -0.34 -0.04 7.28 6.98 1n3nD1 PHE 30 HE2 0.03 0.11 -0.18 -0.04 7.38 7.30 1n3nD1 PHE 30 HZ 0.05 -0.04 -0.24 -0.04 7.32 7.05 1n3nD1 HIS 31 H 0.33 0.27 0.20 -0.55 8.41 8.66 1n3nD1 HIS 31 HA 0.28 -0.02 0.27 -0.75 4.63 4.40 1n3nD1 HIS 31 HB2 0.18 0.13 -0.16 -0.04 3.26 3.38 1n3nD1 HIS 31 HB3 0.15 -0.03 -0.20 -0.04 3.20 3.08 1n3nD1 HIS 31 HD2 0.29 0.13 0.06 -0.04 6.97 7.41 1n3nD1 HIS 31 HE1 0.02 -0.01 0.00 -0.04 7.75 7.72 1n3nD1 PRO 32 HA -0.91 0.13 0.37 -0.51 4.44 3.52 1n3nD1 PRO 32 HB2 -0.12 -0.09 0.09 -0.04 2.28 2.12 1n3nD1 PRO 32 HB3 -0.14 0.08 0.17 -0.04 2.02 2.09 1n3nD1 PRO 32 HG2 -0.02 0.00 0.05 -0.04 2.03 2.01 1n3nD1 PRO 32 HG3 -0.03 0.04 0.11 -0.04 2.03 2.11 1n3nD1 PRO 32 HD2 0.17 0.06 0.49 -0.04 3.68 4.36 1n3nD1 PRO 32 HD3 0.16 0.20 0.30 -0.04 3.65 4.27 1n3nD1 PRO 33 HA -0.27 0.13 0.38 -0.51 4.44 4.17 1n3nD1 PRO 33 HB2 -0.43 0.00 -0.03 -0.04 2.28 1.78 1n3nD1 PRO 33 HB3 -1.11 0.02 0.08 -0.04 2.02 0.96 1n3nD1 PRO 33 HG2 -0.79 0.04 0.06 -0.04 2.03 1.30 1n3nD1 PRO 33 HG3 -3.08 0.08 0.06 -0.04 2.03 -0.94 1n3nD1 PRO 33 HD2 -0.36 0.08 0.19 -0.04 3.68 3.55 1n3nD1 PRO 33 HD3 -0.63 0.13 0.23 -0.04 3.65 3.35 1n3nD1 HIS 34 H 0.03 0.03 -0.27 -0.55 8.41 7.65 1n3nD1 HIS 34 HA -0.03 0.03 0.41 -0.75 4.63 4.30 1n3nD1 HIS 34 HB2 -0.07 -0.02 0.07 -0.04 3.26 3.20 1n3nD1 HIS 34 HB3 -0.07 -0.03 0.06 -0.04 3.20 3.12 1n3nD1 HIS 34 HD2 -0.07 -0.01 -0.04 -0.04 6.97 6.81 1n3nD1 HIS 34 HE1 -0.03 0.01 -0.09 -0.04 7.75 7.59 1n3nD1 ILE 35 H 0.23 0.21 0.24 -0.55 8.25 8.38 1n3nD1 ILE 35 HA -0.09 0.12 0.81 -0.75 4.18 4.26 1n3nD1 ILE 35 HB -0.20 0.09 -0.39 -0.04 1.89 1.35 1n3nD1 ILE 35 HG12 -0.24 0.05 -0.18 -0.04 1.49 1.08 1n3nD1 ILE 35 HG13 -0.27 0.06 0.08 -0.04 1.21 1.04 1n3nD1 ILE 35 HG23 -0.05 -0.01 -0.13 -0.04 0.93 0.70 1n3nD1 ILE 35 HD13 -1.15 -0.03 -0.16 -0.04 0.88 -0.49 1n3nD1 GLU 36 H -0.12 0.66 0.30 -0.55 8.60 8.88 1n3nD1 GLU 36 HA -0.03 0.13 0.88 -0.75 4.29 4.52 1n3nD1 GLU 36 HB2 -0.08 -0.10 0.13 -0.04 2.09 1.99 1n3nD1 GLU 36 HB3 -0.05 0.02 0.05 -0.04 1.99 1.97 1n3nD1 GLU 36 HG2 -0.12 0.02 -0.37 -0.04 2.34 1.83 1n3nD1 GLU 36 HG3 -0.20 0.03 -0.13 -0.04 2.34 2.00 1n3nD1 ILE 37 H -0.04 0.23 0.12 -0.55 8.25 8.01 1n3nD1 ILE 37 HA -0.06 0.22 1.06 -0.75 4.18 4.64 1n3nD1 ILE 37 HB -0.04 -0.01 0.07 -0.04 1.89 1.87 1n3nD1 ILE 37 HG12 -0.10 0.03 -0.05 -0.04 1.49 1.32 1n3nD1 ILE 37 HG13 -0.12 -0.05 -0.71 -0.04 1.21 0.30 1n3nD1 ILE 37 HG23 -0.04 -0.01 -0.19 -0.04 0.93 0.65 1n3nD1 ILE 37 HD13 -0.07 -0.00 -0.12 -0.04 0.88 0.65 1n3nD1 GLN 38 H -0.05 0.60 0.31 -0.55 8.47 8.79 1n3nD1 GLN 38 HA -0.04 0.22 0.96 -0.75 4.36 4.75 1n3nD1 GLN 38 HB2 -0.04 -0.02 0.09 -0.04 2.15 2.14 1n3nD1 GLN 38 HB3 -0.03 0.01 -0.04 -0.04 2.02 1.92 1n3nD1 GLN 38 HG2 -0.02 0.07 0.01 -0.04 2.40 2.42 1n3nD1 GLN 38 HG3 -0.03 -0.06 -0.15 -0.04 2.39 2.11 1n3nD1 GLN 38 HE21 -0.01 -0.01 -0.04 -0.04 6.97 6.87 1n3nD1 GLN 38 HE22 -0.02 0.03 -0.02 -0.04 7.69 7.64 1n3nD1 MET 39 H -0.04 0.30 0.24 -0.55 8.47 8.43 1n3nD1 MET 39 HA -0.05 0.21 1.12 -0.75 4.52 5.05 1n3nD1 MET 39 HB2 -0.06 0.01 0.08 -0.04 2.15 2.14 1n3nD1 MET 39 HB3 -0.07 0.02 -0.04 -0.04 2.03 1.90 1n3nD1 MET 39 HG2 -0.08 0.04 -0.03 -0.04 2.63 2.52 1n3nD1 MET 39 HG3 -0.07 -0.00 -0.25 -0.04 2.56 2.20 1n3nD1 MET 39 HE3 -0.12 -0.08 -0.36 -0.04 2.10 1.50 1n3nD1 LEU 40 H -0.01 0.85 0.29 -0.55 8.37 8.95 1n3nD1 LEU 40 HA 0.01 0.28 1.14 -0.75 4.35 5.03 1n3nD1 LEU 40 HB2 -0.01 -0.12 -0.16 -0.04 1.64 1.31 1n3nD1 LEU 40 HB3 -0.00 0.03 -0.33 -0.04 1.64 1.30 1n3nD1 LEU 40 HG -0.04 -0.06 -0.48 -0.04 1.64 1.02 1n3nD1 LEU 40 HD13 -0.05 0.01 -0.28 -0.04 0.93 0.57 1n3nD1 LEU 40 HD23 -0.01 0.05 -0.48 -0.04 0.89 0.41 1n3nD1 LYS 41 H 0.01 0.87 0.12 -0.55 8.42 8.85 1n3nD1 LYS 41 HA -0.26 0.15 0.84 -0.75 4.32 4.30 1n3nD1 LYS 41 HB2 0.12 0.02 -0.08 -0.04 1.87 1.88 1n3nD1 LYS 41 HB3 0.01 0.04 0.09 -0.04 1.79 1.88 1n3nD1 LYS 41 HG2 -0.13 -0.00 -0.22 -0.04 1.46 1.06 1n3nD1 LYS 41 HG3 -0.48 -0.03 -0.06 -0.04 1.46 0.85 1n3nD1 LYS 41 HD2 0.17 0.02 -0.05 -0.04 1.69 1.79 1n3nD1 LYS 41 HD3 0.04 0.01 -0.04 -0.04 1.68 1.65 1n3nD1 LYS 41 HE2 0.02 -0.01 -0.05 -0.04 2.99 2.89 1n3nD1 LYS 41 HE3 0.11 -0.02 -0.06 -0.04 2.99 2.98 1n3nD1 ASN 42 H -0.12 0.90 0.26 -0.55 8.53 9.02 1n3nD1 ASN 42 HA -0.01 0.04 0.39 -0.75 4.76 4.43 1n3nD1 ASN 42 HB2 -0.04 0.26 0.07 -0.04 2.88 3.13 1n3nD1 ASN 42 HB3 -0.02 0.01 0.25 -0.04 2.79 2.99 1n3nD1 ASN 42 HD21 -0.07 -0.06 -0.07 -0.04 7.03 6.78 1n3nD1 ASN 42 HD22 -0.06 0.09 -0.15 -0.04 7.74 7.58 1n3nD1 GLY 43 H 0.02 0.08 -0.26 -0.55 8.43 7.73 1n3nD1 GLY 43 HA2 0.03 -0.02 0.20 -0.51 4.01 3.72 1n3nD1 GLY 43 HA3 0.03 0.14 0.37 -0.51 4.01 4.04 1n3nD1 LYS 44 H -0.00 0.38 -0.83 -0.55 8.42 7.42 1n3nD1 LYS 44 HA 0.00 0.08 0.58 -0.75 4.32 4.22 1n3nD1 LYS 44 HB2 0.00 -0.00 0.05 -0.04 1.87 1.88 1n3nD1 LYS 44 HB3 0.00 0.02 0.04 -0.04 1.79 1.81 1n3nD1 LYS 44 HG2 -0.01 0.41 0.14 -0.04 1.46 1.97 1n3nD1 LYS 44 HG3 0.01 -0.01 -0.22 -0.04 1.46 1.19 1n3nD1 LYS 44 HD2 0.01 -0.05 -0.00 -0.04 1.69 1.60 1n3nD1 LYS 44 HD3 -0.00 -0.00 0.05 -0.04 1.68 1.68 1n3nD1 LYS 44 HE2 -0.02 0.16 0.01 -0.04 2.99 3.10 1n3nD1 LYS 44 HE3 0.01 -0.07 -0.02 -0.04 2.99 2.87 1n3nD1 LYS 45 H -0.00 0.11 0.12 -0.55 8.42 8.10 1n3nD1 LYS 45 HA -0.01 0.09 0.50 -0.75 4.32 4.15 1n3nD1 LYS 45 HB2 -0.01 -0.02 0.05 -0.04 1.87 1.85 1n3nD1 LYS 45 HB3 -0.01 -0.04 0.09 -0.04 1.79 1.80 1n3nD1 LYS 45 HG2 -0.01 0.12 -0.49 -0.04 1.46 1.04 1n3nD1 LYS 45 HG3 -0.02 -0.05 0.05 -0.04 1.46 1.41 1n3nD1 LYS 45 HD2 -0.01 -0.05 -0.02 -0.04 1.69 1.57 1n3nD1 LYS 45 HD3 -0.01 -0.05 -0.05 -0.04 1.68 1.53 1n3nD1 LYS 45 HE2 -0.02 0.10 -0.00 -0.04 2.99 3.03 1n3nD1 LYS 45 HE3 -0.02 -0.01 0.06 -0.04 2.99 2.98 1n3nD1 ILE 46 H -0.00 0.75 0.40 -0.55 8.25 8.85 1n3nD1 ILE 46 HA 0.02 0.08 0.62 -0.75 4.18 4.15 1n3nD1 ILE 46 HB -0.01 -0.01 0.04 -0.04 1.89 1.88 1n3nD1 ILE 46 HG12 0.06 -0.02 -0.16 -0.04 1.49 1.33 1n3nD1 ILE 46 HG13 0.03 0.14 -0.15 -0.04 1.21 1.19 1n3nD1 ILE 46 HG23 0.01 -0.02 -0.18 -0.04 0.93 0.70 1n3nD1 ILE 46 HD13 0.11 -0.00 -0.28 -0.04 0.88 0.67 1n3nD1 PRO 47 HA -0.01 0.10 0.48 -0.51 4.44 4.50 1n3nD1 PRO 47 HB2 -0.00 0.01 0.10 -0.04 2.28 2.35 1n3nD1 PRO 47 HB3 -0.00 0.05 0.11 -0.04 2.02 2.14 1n3nD1 PRO 47 HG2 0.00 -0.17 0.19 -0.04 2.03 2.01 1n3nD1 PRO 47 HG3 0.01 0.06 0.12 -0.04 2.03 2.17 1n3nD1 PRO 47 HD2 0.01 0.08 0.21 -0.04 3.68 3.94 1n3nD1 PRO 47 HD3 0.01 0.24 0.25 -0.04 3.65 4.11 1n3nD1 LYS 48 H -0.01 0.10 0.07 -0.55 8.42 8.03 1n3nD1 LYS 48 HA -0.03 0.11 0.59 -0.75 4.32 4.24 1n3nD1 LYS 48 HB2 -0.01 -0.03 0.23 -0.04 1.87 2.01 1n3nD1 LYS 48 HB3 -0.03 0.01 0.10 -0.04 1.79 1.83 1n3nD1 LYS 48 HG2 -0.02 0.05 0.02 -0.04 1.46 1.48 1n3nD1 LYS 48 HG3 -0.01 -0.04 0.05 -0.04 1.46 1.42 1n3nD1 LYS 48 HD2 -0.00 -0.02 0.05 -0.04 1.69 1.68 1n3nD1 LYS 48 HD3 -0.01 0.01 0.03 -0.04 1.68 1.66 1n3nD1 LYS 48 HE2 -0.01 0.02 0.01 -0.04 2.99 2.97 1n3nD1 LYS 48 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.96 1n3nD1 VAL 49 H -0.05 0.40 0.30 -0.55 8.24 8.34 1n3nD1 VAL 49 HA -0.13 0.19 1.02 -0.75 4.13 4.46 1n3nD1 VAL 49 HB -0.06 0.02 0.17 -0.04 2.12 2.21 1n3nD1 VAL 49 HG13 -0.10 0.01 -0.16 -0.04 0.97 0.68 1n3nD1 VAL 49 HG23 -0.06 -0.02 -0.20 -0.04 0.95 0.63 1n3nD1 GLU 50 H -0.33 0.48 0.34 -0.55 8.60 8.55 1n3nD1 GLU 50 HA -0.14 0.04 0.58 -0.75 4.29 4.02 1n3nD1 GLU 50 HB2 -1.35 -0.05 0.15 -0.04 2.09 0.80 1n3nD1 GLU 50 HB3 -0.23 0.01 0.00 -0.04 1.99 1.74 1n3nD1 GLU 50 HG2 -0.33 0.06 0.07 -0.04 2.34 2.09 1n3nD1 GLU 50 HG3 -0.21 -0.04 -0.01 -0.04 2.34 2.04 1n3nD1 MET 51 H -0.04 0.21 0.25 -0.55 8.47 8.34 1n3nD1 MET 51 HA 0.01 0.10 0.94 -0.75 4.52 4.81 1n3nD1 MET 51 HB2 -0.02 0.03 0.07 -0.04 2.15 2.19 1n3nD1 MET 51 HB3 0.01 0.04 0.15 -0.04 2.03 2.18 1n3nD1 MET 51 HG2 0.01 -0.02 0.03 -0.04 2.63 2.61 1n3nD1 MET 51 HG3 0.04 -0.01 -0.01 -0.04 2.56 2.54 1n3nD1 MET 51 HE3 -0.02 0.08 0.08 -0.04 2.10 2.20 1n3nD1 SER 52 H 0.10 0.28 0.10 -0.55 8.46 8.39 1n3nD1 SER 52 HA 0.08 0.04 0.45 -0.75 4.49 4.30 1n3nD1 SER 52 HB2 0.12 -0.01 0.19 -0.04 3.95 4.20 1n3nD1 SER 52 HB3 0.15 0.16 0.23 -0.04 3.93 4.43 1n3nD1 ASP 53 H 0.05 0.08 0.17 -0.55 8.40 8.16 1n3nD1 ASP 53 HA 0.03 0.17 0.84 -0.75 4.63 4.91 1n3nD1 ASP 53 HB2 0.02 -0.02 0.09 -0.04 2.71 2.77 1n3nD1 ASP 53 HB3 0.02 0.03 0.06 -0.04 2.70 2.77 1n3nD1 MET 54 H 0.03 0.09 0.15 -0.55 8.47 8.19 1n3nD1 MET 54 HA 0.04 0.04 0.37 -0.75 4.52 4.22 1n3nD1 MET 54 HB2 0.03 0.01 0.15 -0.04 2.15 2.30 1n3nD1 MET 54 HB3 0.06 -0.04 0.15 -0.04 2.03 2.16 1n3nD1 MET 54 HG2 0.29 0.05 -0.31 -0.04 2.63 2.61 1n3nD1 MET 54 HG3 0.04 0.03 0.01 -0.04 2.56 2.60 1n3nD1 MET 54 HE3 -0.08 -0.00 -0.01 -0.04 2.10 1.97 1n3nD1 SER 55 H -0.14 0.24 0.35 -0.55 8.46 8.36 1n3nD1 SER 55 HA -0.07 0.16 0.94 -0.75 4.49 4.76 1n3nD1 SER 55 HB2 -1.18 0.03 0.08 -0.04 3.95 2.83 1n3nD1 SER 55 HB3 -0.29 -0.06 0.13 -0.04 3.93 3.67 1n3nD1 PHE 56 H -0.27 0.24 0.19 -0.55 8.34 7.96 1n3nD1 PHE 56 HA -0.20 0.27 0.64 -0.75 4.62 4.57 1n3nD1 PHE 56 HB2 -0.65 0.06 -0.48 -0.04 3.15 2.04 1n3nD1 PHE 56 HB3 -0.92 0.00 -0.45 -0.04 3.06 1.65 1n3nD1 PHE 56 HD2 -0.06 0.05 -0.30 -0.04 7.28 6.94 1n3nD1 PHE 56 HE2 0.09 -0.01 -0.11 -0.04 7.38 7.31 1n3nD1 PHE 56 HZ 0.25 -0.02 -0.07 -0.04 7.32 7.44 1n3nD1 SER 57 H 0.15 0.51 0.13 -0.55 8.46 8.70 1n3nD1 SER 57 HA -0.04 0.26 1.04 -0.75 4.49 5.00 1n3nD1 SER 57 HB2 0.01 -0.07 0.00 -0.04 3.95 3.85 1n3nD1 SER 57 HB3 -0.03 -0.07 0.12 -0.04 3.93 3.92 1n3nD1 LYS 58 H -0.11 0.18 0.15 -0.55 8.42 8.08 1n3nD1 LYS 58 HA -0.34 0.09 0.34 -0.75 4.32 3.66 1n3nD1 LYS 58 HB2 -0.14 -0.03 0.11 -0.04 1.87 1.77 1n3nD1 LYS 58 HB3 -0.21 0.05 0.04 -0.04 1.79 1.63 1n3nD1 LYS 58 HG2 -0.16 0.03 0.09 -0.04 1.46 1.38 1n3nD1 LYS 58 HG3 -0.12 -0.03 0.14 -0.04 1.46 1.41 1n3nD1 LYS 58 HD2 -0.08 0.01 0.04 -0.04 1.69 1.61 1n3nD1 LYS 58 HD3 -0.09 -0.00 0.04 -0.04 1.68 1.59 1n3nD1 LYS 58 HE2 -0.11 0.01 0.00 -0.04 2.99 2.85 1n3nD1 LYS 58 HE3 -0.10 0.01 0.02 -0.04 2.99 2.87 1n3nD1 ASP 59 H -0.11 0.02 -0.37 -0.55 8.40 7.38 1n3nD1 ASP 59 HA -0.23 0.15 0.53 -0.75 4.63 4.32 1n3nD1 ASP 59 HB2 -0.01 0.06 0.16 -0.04 2.71 2.88 1n3nD1 ASP 59 HB3 -0.06 -0.04 0.06 -0.04 2.70 2.63 1n3nD1 TRP 60 H -0.24 0.65 -0.51 -0.55 7.97 7.32 1n3nD1 TRP 60 HA -0.13 0.00 0.24 -0.75 4.62 3.98 1n3nD1 TRP 60 HB2 -0.12 0.22 0.04 -0.04 3.23 3.33 1n3nD1 TRP 60 HB3 -0.21 -0.06 0.13 -0.04 3.23 3.05 1n3nD1 TRP 60 HD1 -0.05 0.03 -0.15 -0.04 7.22 7.01 1n3nD1 TRP 60 HE1 -0.02 -0.05 -0.03 -0.04 10.20 10.07 1n3nD1 TRP 60 HE3 -0.37 -0.00 -0.02 -0.04 7.59 7.16 1n3nD1 TRP 60 HZ2 0.01 -0.04 -0.01 -0.04 7.44 7.37 1n3nD1 TRP 60 HZ3 0.15 -0.03 -0.04 -0.04 7.13 7.16 1n3nD1 TRP 60 HH2 0.05 -0.04 -0.01 -0.04 7.19 7.15 1n3nD1 SER 61 H 0.04 -0.04 -0.51 -0.55 8.46 7.40 1n3nD1 SER 61 HA -0.02 0.24 0.78 -0.75 4.49 4.73 1n3nD1 SER 61 HB2 0.01 0.10 -0.20 -0.04 3.95 3.83 1n3nD1 SER 61 HB3 0.04 0.09 -0.12 -0.04 3.93 3.90 1n3nD1 PHE 62 H -0.09 0.48 0.23 -0.55 8.34 8.41 1n3nD1 PHE 62 HA -0.10 0.27 0.81 -0.75 4.62 4.84 1n3nD1 PHE 62 HB2 -1.04 0.05 -0.03 -0.04 3.15 2.09 1n3nD1 PHE 62 HB3 -0.42 -0.04 0.13 -0.04 3.06 2.69 1n3nD1 PHE 62 HD2 -0.09 0.10 -0.00 -0.04 7.28 7.24 1n3nD1 PHE 62 HE2 -0.01 -0.01 -0.05 -0.04 7.38 7.27 1n3nD1 PHE 62 HZ -0.18 -0.02 -0.03 -0.04 7.32 7.04 1n3nD1 TYR 63 H -0.27 0.42 0.30 -0.55 8.29 8.19 1n3nD1 TYR 63 HA 0.19 0.14 0.63 -0.75 4.56 4.77 1n3nD1 TYR 63 HB2 -0.11 0.11 0.07 -0.04 3.06 3.09 1n3nD1 TYR 63 HB3 -0.08 -0.04 -0.17 -0.04 2.98 2.65 1n3nD1 TYR 63 HD2 0.07 0.04 -0.42 -0.04 7.15 6.80 1n3nD1 TYR 63 HE2 0.05 0.00 -0.24 -0.04 6.85 6.63 1n3nD1 ILE 64 H 0.36 0.67 0.33 -0.55 8.25 9.07 1n3nD1 ILE 64 HA 0.19 0.18 0.92 -0.75 4.18 4.71 1n3nD1 ILE 64 HB 0.17 -0.01 0.01 -0.04 1.89 2.03 1n3nD1 ILE 64 HG12 0.15 0.08 -0.22 -0.04 1.49 1.45 1n3nD1 ILE 64 HG13 0.45 -0.08 -0.47 -0.04 1.21 1.07 1n3nD1 ILE 64 HG23 0.10 -0.01 -0.20 -0.04 0.93 0.79 1n3nD1 ILE 64 HD13 0.14 0.01 -0.09 -0.04 0.88 0.90 1n3nD1 LEU 65 H 0.20 0.13 0.11 -0.55 8.37 8.26 1n3nD1 LEU 65 HA 0.28 0.30 1.20 -0.75 4.35 5.38 1n3nD1 LEU 65 HB2 0.39 0.02 -0.09 -0.04 1.64 1.92 1n3nD1 LEU 65 HB3 0.22 -0.08 0.15 -0.04 1.64 1.89 1n3nD1 LEU 65 HG 0.15 -0.00 -0.41 -0.04 1.64 1.34 1n3nD1 LEU 65 HD13 0.16 0.05 -0.12 -0.04 0.93 0.97 1n3nD1 LEU 65 HD23 0.03 -0.01 -0.10 -0.04 0.89 0.76 1n3nD1 ALA 66 H 0.09 0.50 0.27 -0.55 8.40 8.71 1n3nD1 ALA 66 HA 0.01 0.35 1.04 -0.75 4.34 4.98 1n3nD1 ALA 66 HB3 -0.02 -0.01 0.09 -0.04 1.41 1.43 1n3nD1 HIS 67 H -0.24 0.64 0.42 -0.55 8.41 8.68 1n3nD1 HIS 67 HA -0.17 0.31 0.81 -0.75 4.63 4.83 1n3nD1 HIS 67 HB2 -0.15 -0.06 -0.01 -0.04 3.26 3.00 1n3nD1 HIS 67 HB3 -0.11 0.03 -0.30 -0.04 3.20 2.78 1n3nD1 HIS 67 HD2 -0.01 0.10 -0.17 -0.04 6.97 6.85 1n3nD1 HIS 67 HE1 -0.02 -0.02 -0.08 -0.04 7.75 7.59 1n3nD1 THR 68 H -0.06 0.36 0.33 -0.55 8.28 8.36 1n3nD1 THR 68 HA -0.07 0.05 0.55 -0.75 4.39 4.17 1n3nD1 THR 68 HB -0.12 0.12 0.03 -0.04 4.32 4.31 1n3nD1 THR 68 HG23 -0.17 0.00 -0.19 -0.04 1.22 0.82 1n3nD1 GLU 69 H 0.01 0.15 0.23 -0.55 8.60 8.45 1n3nD1 GLU 69 HA 0.09 0.27 0.81 -0.75 4.29 4.70 1n3nD1 GLU 69 HB2 0.04 -0.02 0.11 -0.04 2.09 2.18 1n3nD1 GLU 69 HB3 0.05 0.02 0.14 -0.04 1.99 2.16 1n3nD1 GLU 69 HG2 0.05 0.06 0.09 -0.04 2.34 2.50 1n3nD1 GLU 69 HG3 0.05 -0.07 0.12 -0.04 2.34 2.39 1n3nD1 PHE 70 H 0.19 0.42 0.23 -0.55 8.34 8.63 1n3nD1 PHE 70 HA -0.05 0.06 0.37 -0.75 4.62 4.25 1n3nD1 PHE 70 HB2 -0.34 -0.03 -0.04 -0.04 3.15 2.70 1n3nD1 PHE 70 HB3 -0.30 0.14 -0.50 -0.04 3.06 2.36 1n3nD1 PHE 70 HD2 -1.03 -0.02 -0.33 -0.04 7.28 5.86 1n3nD1 PHE 70 HE2 -0.92 -0.03 -0.24 -0.04 7.38 6.15 1n3nD1 PHE 70 HZ -1.14 0.00 -0.13 -0.04 7.32 6.01 1n3nD1 THR 71 H -0.05 0.20 -0.03 -0.55 8.28 7.86 1n3nD1 THR 71 HA -0.47 0.35 0.80 -0.75 4.39 4.32 1n3nD1 THR 71 HB -0.04 -0.06 0.06 -0.04 4.32 4.24 1n3nD1 THR 71 HG23 -0.08 0.07 -0.47 -0.04 1.22 0.70 1n3nD1 PRO 72 HA 0.29 0.03 0.39 -0.51 4.44 4.65 1n3nD1 PRO 72 HB2 0.38 0.02 -0.09 -0.04 2.28 2.55 1n3nD1 PRO 72 HB3 0.48 0.02 -0.00 -0.04 2.02 2.47 1n3nD1 PRO 72 HG2 -0.04 -0.02 -0.23 -0.04 2.03 1.70 1n3nD1 PRO 72 HG3 -0.02 0.00 -0.06 -0.04 2.03 1.91 1n3nD1 PRO 72 HD2 -0.49 0.47 0.15 -0.04 3.68 3.76 1n3nD1 PRO 72 HD3 -1.79 0.10 -0.12 -0.04 3.65 1.79 1n3nD1 THR 73 H 0.30 0.40 0.23 -0.55 8.28 8.67 1n3nD1 THR 73 HA 0.08 0.10 0.61 -0.75 4.39 4.43 1n3nD1 THR 73 HB 0.07 -0.13 0.14 -0.04 4.32 4.36 1n3nD1 THR 73 HG23 0.06 0.08 -0.15 -0.04 1.22 1.17 1n3nD1 GLU 74 H 0.05 0.14 0.14 -0.55 8.60 8.38 1n3nD1 GLU 74 HA 0.04 0.11 0.43 -0.75 4.29 4.12 1n3nD1 GLU 74 HB2 0.02 -0.06 0.12 -0.04 2.09 2.13 1n3nD1 GLU 74 HB3 0.02 0.06 0.02 -0.04 1.99 2.05 1n3nD1 GLU 74 HG2 0.01 0.04 0.04 -0.04 2.34 2.39 1n3nD1 GLU 74 HG3 0.02 -0.06 0.08 -0.04 2.34 2.35 1n3nD1 THR 75 H 0.05 -0.04 -0.07 -0.55 8.28 7.66 1n3nD1 THR 75 HA 0.02 0.08 0.33 -0.75 4.39 4.06 1n3nD1 THR 75 HB 0.04 -0.11 0.09 -0.04 4.32 4.29 1n3nD1 THR 75 HG23 0.01 0.01 -0.07 -0.04 1.22 1.13 1n3nD1 ASP 76 H 0.07 -0.03 -0.12 -0.55 8.40 7.77 1n3nD1 ASP 76 HA -0.05 0.02 0.39 -0.75 4.63 4.24 1n3nD1 ASP 76 HB2 0.19 -0.03 0.02 -0.04 2.71 2.84 1n3nD1 ASP 76 HB3 -0.36 0.01 -0.12 -0.04 2.70 2.19 1n3nD1 THR 77 H -0.12 0.12 0.20 -0.55 8.28 7.94 1n3nD1 THR 77 HA 0.18 0.18 0.88 -0.75 4.39 4.87 1n3nD1 THR 77 HB 0.06 0.11 0.06 -0.04 4.32 4.51 1n3nD1 THR 77 HG23 0.00 0.03 0.12 -0.04 1.22 1.33 1n3nD1 TYR 78 H 0.52 0.20 0.16 -0.55 8.29 8.62 1n3nD1 TYR 78 HA 0.13 0.29 1.02 -0.75 4.56 5.24 1n3nD1 TYR 78 HB2 0.37 -0.07 0.06 -0.04 3.06 3.37 1n3nD1 TYR 78 HB3 -0.03 0.09 0.05 -0.04 2.98 3.05 1n3nD1 TYR 78 HD2 0.30 0.13 -0.08 -0.04 7.15 7.47 1n3nD1 TYR 78 HE2 0.23 0.01 -0.15 -0.04 6.85 6.90 1n3nD1 ALA 79 H 0.12 0.57 0.34 -0.55 8.40 8.88 1n3nD1 ALA 79 HA 0.02 0.12 0.72 -0.75 4.34 4.44 1n3nD1 ALA 79 HB3 -0.33 0.01 -0.17 -0.04 1.41 0.88 1n3nD1 CYS 80 H -0.15 0.58 0.30 -0.55 8.50 8.69 1n3nD1 CYS 80 HA -0.07 0.23 1.03 -0.75 4.58 5.01 1n3nD1 CYS 80 HB2 -0.06 -0.02 -0.14 -0.04 2.97 2.70 1n3nD1 CYS 80 HB3 -0.04 -0.03 0.08 -0.04 2.97 2.94 1n3nD1 ARG 81 H -0.06 0.52 0.25 -0.55 8.46 8.61 1n3nD1 ARG 81 HA -0.07 0.37 1.14 -0.75 4.34 5.02 1n3nD1 ARG 81 HB2 -0.07 -0.04 -0.10 -0.04 1.90 1.64 1n3nD1 ARG 81 HB3 -0.05 -0.06 0.02 -0.04 1.80 1.67 1n3nD1 ARG 81 HG2 -0.04 -0.02 -0.30 -0.04 1.67 1.27 1n3nD1 ARG 81 HG3 -0.04 0.05 -0.23 -0.04 1.67 1.41 1n3nD1 ARG 81 HD2 -0.02 0.01 -0.15 -0.04 3.22 3.01 1n3nD1 ARG 81 HD3 -0.03 -0.00 -0.15 -0.04 3.22 3.00 1n3nD1 VAL 82 H -0.05 0.59 0.32 -0.55 8.24 8.55 1n3nD1 VAL 82 HA -0.08 0.24 1.12 -0.75 4.13 4.66 1n3nD1 VAL 82 HB -0.07 -0.00 0.12 -0.04 2.12 2.13 1n3nD1 VAL 82 HG13 -0.15 0.01 -0.24 -0.04 0.97 0.55 1n3nD1 VAL 82 HG23 -0.08 -0.02 -0.22 -0.04 0.95 0.60 1n3nD1 LYS 83 H -0.07 0.57 0.29 -0.55 8.42 8.66 1n3nD1 LYS 83 HA -0.04 0.12 0.80 -0.75 4.32 4.45 1n3nD1 LYS 83 HB2 -0.05 -0.02 -0.01 -0.04 1.87 1.74 1n3nD1 LYS 83 HB3 -0.08 -0.06 0.11 -0.04 1.79 1.72 1n3nD1 LYS 83 HG2 -0.10 0.01 -0.24 -0.04 1.46 1.08 1n3nD1 LYS 83 HG3 -0.06 0.06 -0.02 -0.04 1.46 1.40 1n3nD1 LYS 83 HD2 -0.05 -0.01 -0.05 -0.04 1.69 1.54 1n3nD1 LYS 83 HD3 -0.08 -0.05 -0.07 -0.04 1.68 1.44 1n3nD1 LYS 83 HE2 -0.10 -0.01 -0.10 -0.04 2.99 2.73 1n3nD1 LYS 83 HE3 -0.06 0.06 -0.06 -0.04 2.99 2.89 1n3nD1 HIS 84 H -0.02 0.37 0.11 -0.55 8.41 8.32 1n3nD1 HIS 84 HA -0.17 0.08 0.51 -0.75 4.63 4.29 1n3nD1 HIS 84 HB2 -0.20 0.17 -0.12 -0.04 3.26 3.07 1n3nD1 HIS 84 HB3 -0.10 -0.01 -0.20 -0.04 3.20 2.85 1n3nD1 HIS 84 HD2 -0.14 0.21 0.13 -0.04 6.97 7.13 1n3nD1 HIS 84 HE1 0.13 0.20 -0.09 -0.04 7.75 7.95 1n3nD1 ASP 85 H -0.95 0.23 0.13 -0.55 8.40 7.26 1n3nD1 ASP 85 HA -0.17 0.15 0.38 -0.75 4.63 4.23 1n3nD1 ASP 85 HB2 -0.38 0.04 0.11 -0.04 2.71 2.43 1n3nD1 ASP 85 HB3 -0.14 0.03 0.04 -0.04 2.70 2.59 1n3nD1 SER 86 H 0.18 0.10 -0.19 -0.55 8.46 7.99 1n3nD1 SER 86 HA 0.09 0.07 0.36 -0.75 4.49 4.26 1n3nD1 SER 86 HB2 0.15 -0.06 -0.05 -0.04 3.95 3.95 1n3nD1 SER 86 HB3 0.34 -0.00 0.02 -0.04 3.93 4.25 1n3nD1 MET 87 H 0.05 0.38 -0.76 -0.55 8.47 7.59 1n3nD1 MET 87 HA 0.04 0.10 0.91 -0.75 4.52 4.81 1n3nD1 MET 87 HB2 0.03 0.04 -0.10 -0.04 2.15 2.08 1n3nD1 MET 87 HB3 0.02 0.08 -0.00 -0.04 2.03 2.09 1n3nD1 MET 87 HG2 0.04 0.03 -0.15 -0.04 2.63 2.51 1n3nD1 MET 87 HG3 0.10 -0.18 -0.45 -0.04 2.56 1.99 1n3nD1 MET 87 HE3 0.01 0.01 -0.05 -0.04 2.10 2.03 1n3nD1 ALA 88 H 0.01 0.08 0.16 -0.55 8.40 8.10 1n3nD1 ALA 88 HA -0.01 0.14 0.60 -0.75 4.34 4.31 1n3nD1 ALA 88 HB3 0.00 -0.01 0.10 -0.04 1.41 1.45 1n3nD1 GLU 89 H 0.01 0.08 0.11 -0.55 8.60 8.24 1n3nD1 GLU 89 HA -0.01 0.20 0.93 -0.75 4.29 4.66 1n3nD1 GLU 89 HB2 0.00 -0.11 0.03 -0.04 2.09 1.98 1n3nD1 GLU 89 HB3 0.01 0.12 0.01 -0.04 1.99 2.09 1n3nD1 GLU 89 HG2 0.00 -0.05 0.01 -0.04 2.34 2.26 1n3nD1 GLU 89 HG3 -0.00 0.03 0.08 -0.04 2.34 2.41 1n3nD1 PRO 90 HA -0.02 0.16 0.39 -0.51 4.44 4.46 1n3nD1 PRO 90 HB2 -0.01 -0.03 -0.13 -0.04 2.28 2.07 1n3nD1 PRO 90 HB3 -0.03 -0.02 -0.08 -0.04 2.02 1.85 1n3nD1 PRO 90 HG2 -0.02 0.01 -0.00 -0.04 2.03 1.98 1n3nD1 PRO 90 HG3 -0.02 0.02 0.02 -0.04 2.03 2.01 1n3nD1 PRO 90 HD2 -0.01 0.07 0.14 -0.04 3.68 3.84 1n3nD1 PRO 90 HD3 -0.01 0.19 0.20 -0.04 3.65 3.99 1n3nD1 LYS 91 H -0.03 0.35 0.27 -0.55 8.42 8.47 1n3nD1 LYS 91 HA -0.00 0.16 0.88 -0.75 4.32 4.60 1n3nD1 LYS 91 HB2 -0.00 0.09 -0.01 -0.04 1.87 1.90 1n3nD1 LYS 91 HB3 -0.02 -0.03 0.15 -0.04 1.79 1.85 1n3nD1 LYS 91 HG2 -0.00 -0.06 -0.19 -0.04 1.46 1.16 1n3nD1 LYS 91 HG3 0.01 0.02 0.03 -0.04 1.46 1.48 1n3nD1 LYS 91 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 1n3nD1 LYS 91 HD3 0.01 0.06 -0.01 -0.04 1.68 1.69 1n3nD1 LYS 91 HE2 0.03 -0.04 -0.02 -0.04 2.99 2.92 1n3nD1 LYS 91 HE3 0.03 0.00 0.02 -0.04 2.99 2.99 1n3nD1 THR 92 H -0.01 0.23 0.15 -0.55 8.28 8.10 1n3nD1 THR 92 HA -0.10 0.39 1.29 -0.75 4.39 5.21 1n3nD1 THR 92 HB -0.06 -0.02 0.03 -0.04 4.32 4.23 1n3nD1 THR 92 HG23 -0.41 -0.01 -0.24 -0.04 1.22 0.52 1n3nD1 VAL 93 H -0.14 0.62 0.33 -0.55 8.24 8.50 1n3nD1 VAL 93 HA 0.03 0.16 0.86 -0.75 4.13 4.43 1n3nD1 VAL 93 HB 0.07 0.04 0.07 -0.04 2.12 2.25 1n3nD1 VAL 93 HG13 0.01 0.04 -0.28 -0.04 0.97 0.70 1n3nD1 VAL 93 HG23 0.06 0.01 -0.27 -0.04 0.95 0.71 1n3nD1 TYR 94 H 0.28 0.16 0.14 -0.55 8.29 8.32 1n3nD1 TYR 94 HA 0.14 0.09 0.96 -0.75 4.56 4.99 1n3nD1 TYR 94 HB2 0.06 -0.01 0.10 -0.04 3.06 3.18 1n3nD1 TYR 94 HB3 0.11 0.10 0.11 -0.04 2.98 3.26 1n3nD1 TYR 94 HD2 0.06 0.03 -0.06 -0.04 7.15 7.14 1n3nD1 TYR 94 HE2 0.03 0.00 -0.13 -0.04 6.85 6.71 1n3nD1 TRP 95 H 0.44 0.52 0.21 -0.55 7.97 8.59 1n3nD1 TRP 95 HA 0.09 0.09 0.32 -0.75 4.62 4.36 1n3nD1 TRP 95 HB2 0.07 -0.01 -0.06 -0.04 3.23 3.19 1n3nD1 TRP 95 HB3 0.20 -0.05 0.07 -0.04 3.23 3.40 1n3nD1 TRP 95 HD1 0.08 0.23 -0.15 -0.04 7.22 7.33 1n3nD1 TRP 95 HE1 0.12 0.09 -0.11 -0.04 10.20 10.25 1n3nD1 TRP 95 HE3 0.41 -0.04 -0.05 -0.04 7.59 7.86 1n3nD1 TRP 95 HZ2 0.18 0.09 0.01 -0.04 7.44 7.68 1n3nD1 TRP 95 HZ3 0.35 -0.02 -0.03 -0.04 7.13 7.39 1n3nD1 TRP 95 HH2 0.13 -0.01 -0.04 -0.04 7.19 7.23 1n3nD1 ASP 96 H -0.15 0.25 0.01 -0.55 8.40 7.96 1n3nD1 ASP 96 HA -0.46 0.10 0.67 -0.75 4.63 4.18 1n3nD1 ASP 96 HB2 -0.02 0.22 -0.19 -0.04 2.71 2.67 1n3nD1 ASP 96 HB3 -0.01 -0.01 0.17 -0.04 2.70 2.80 1n3nD1 ARG 97 H -0.99 0.18 0.08 -0.55 8.46 7.18 1n3nD1 ARG 97 HA -0.07 0.08 0.33 -0.75 4.34 3.93 1n3nD1 ARG 97 HB2 -0.05 0.08 0.12 -0.04 1.90 2.02 1n3nD1 ARG 97 HB3 -0.62 -0.04 0.12 -0.04 1.80 1.22 1n3nD1 ARG 97 HG2 -0.29 -0.10 0.05 -0.04 1.67 1.28 1n3nD1 ARG 97 HG3 -0.12 0.07 -0.19 -0.04 1.67 1.39 1n3nD1 ARG 97 HD2 -0.10 0.01 -0.03 -0.04 3.22 3.05 1n3nD1 ARG 97 HD3 -0.07 0.03 -0.03 -0.04 3.22 3.11 1n3nD1 ASP 98 H -0.14 -0.06 -0.52 -0.55 8.40 7.13 1n3nD1 ASP 98 HA -0.01 0.19 0.77 -0.75 4.63 4.82 1n3nD1 ASP 98 HB2 -0.05 -0.03 -0.01 -0.04 2.71 2.58 1n3nD1 ASP 98 HB3 -0.02 0.01 0.08 -0.04 2.70 2.73 1n3nD1 MET 99 H -0.01 0.53 -0.06 -0.55 8.47 8.38 1n3nD1 MET 99 HA 0.03 0.19 0.70 -0.75 4.52 4.69 1n3nD1 MET 99 HB2 0.08 0.06 0.17 -0.04 2.15 2.43 1n3nD1 MET 99 HB3 0.06 0.01 0.10 -0.04 2.03 2.16 1n3nD1 MET 99 HG2 -0.01 -0.16 -0.09 -0.04 2.63 2.33 1n3nD1 MET 99 HG3 0.03 0.02 0.02 -0.04 2.56 2.58 1n3nD1 MET 99 HE3 0.03 -0.00 0.01 -0.04 2.10 2.10