============================================================================= 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 6 0.840 3.978 34.398 -10.371 -99.200 -91.000 HIS 12 0.900 -4.123 37.657 -9.795 -99.200 -91.000 PHE 13 1.000 0.249 30.846 -7.974 -99.200 -91.000 HIS 32 0.900 -11.091 24.146 -7.826 -99.200 -91.000 TYR 46 0.840 -4.914 18.428 -26.111 -99.200 -91.000 TYR 55 0.840 -8.368 17.885 -21.528 -99.200 -91.000 TYR 65 0.840 -14.701 26.667 -23.699 -99.200 -91.000 PHE 76 1.000 -5.033 27.245 -25.260 -99.200 -91.000 HIS 84 0.900 14.595 30.172 -17.451 -99.200 -91.000 TYR 85 0.840 7.673 34.816 -15.879 -99.200 -91.000 TYR 88 0.840 1.328 28.308 -22.057 -99.200 -91.000 HIS 93 0.900 -10.328 31.289 -32.802 -99.200 -91.000 TRP 98 1.040 -8.213 36.283 -30.738 -99.200 -91.000 TRP6 98 1.020 -10.356 35.419 -31.249 -99.200 -91.000 PHE 99 1.000 -0.134 35.564 -27.831 -99.200 -91.000 HIS 115 0.900 0.272 42.981 -29.996 -99.200 -91.000 TYR 116 0.840 5.592 37.974 -28.754 -99.200 -91.000 PHE 123 1.000 -0.519 32.756 -17.945 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k5vA1 LYS 10 HA -0.00 -0.07 0.23 -0.75 4.32 3.73 1k5vA1 LYS 10 HB2 0.01 -0.02 0.03 -0.04 1.87 1.84 1k5vA1 LYS 10 HB3 -0.00 0.03 0.02 -0.04 1.79 1.80 1k5vA1 LYS 10 HG2 0.00 -0.02 0.06 -0.04 1.46 1.46 1k5vA1 LYS 10 HG3 0.01 -0.03 0.05 -0.04 1.46 1.45 1k5vA1 LYS 10 HD2 0.00 -0.00 0.02 -0.04 1.69 1.67 1k5vA1 LYS 10 HD3 -0.00 0.00 0.03 -0.04 1.68 1.67 1k5vA1 LYS 10 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.96 1k5vA1 LYS 10 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 1k5vA1 PRO 11 HA -0.01 0.18 0.58 -0.51 4.44 4.68 1k5vA1 PRO 11 HB2 -0.03 -0.03 -0.08 -0.04 2.28 2.10 1k5vA1 PRO 11 HB3 -0.03 -0.03 -0.07 -0.04 2.02 1.86 1k5vA1 PRO 11 HG2 -0.02 -0.04 0.04 -0.04 2.03 1.96 1k5vA1 PRO 11 HG3 -0.02 0.01 0.04 -0.04 2.03 2.02 1k5vA1 PRO 11 HD2 -0.01 0.05 0.16 -0.04 3.68 3.84 1k5vA1 PRO 11 HD3 -0.01 0.11 0.17 -0.04 3.65 3.88 1k5vA1 LYS 12 H -0.01 0.73 0.47 -0.55 8.42 9.05 1k5vA1 LYS 12 HA -0.00 0.17 0.82 -0.75 4.32 4.55 1k5vA1 LYS 12 HB2 0.02 -0.09 -0.03 -0.04 1.87 1.73 1k5vA1 LYS 12 HB3 0.04 -0.03 0.09 -0.04 1.79 1.85 1k5vA1 LYS 12 HG2 0.01 0.03 -0.12 -0.04 1.46 1.34 1k5vA1 LYS 12 HG3 0.01 0.12 -0.78 -0.04 1.46 0.77 1k5vA1 LYS 12 HD2 0.04 -0.04 -0.10 -0.04 1.69 1.56 1k5vA1 LYS 12 HD3 0.04 -0.06 -0.15 -0.04 1.68 1.46 1k5vA1 LYS 12 HE2 0.02 0.08 -0.09 -0.04 2.99 2.96 1k5vA1 LYS 12 HE3 0.04 -0.06 -0.08 -0.04 2.99 2.85 1k5vA1 LEU 13 H 0.03 0.75 0.37 -0.55 8.37 8.97 1k5vA1 LEU 13 HA 0.02 0.31 1.03 -0.75 4.35 4.96 1k5vA1 LEU 13 HB2 0.07 -0.04 0.06 -0.04 1.64 1.69 1k5vA1 LEU 13 HB3 -0.05 -0.03 -0.01 -0.04 1.64 1.50 1k5vA1 LEU 13 HG -0.08 0.14 -0.30 -0.04 1.64 1.36 1k5vA1 LEU 13 HD13 -0.40 -0.02 -0.04 -0.04 0.93 0.43 1k5vA1 LEU 13 HD23 -0.13 0.00 -0.30 -0.04 0.89 0.43 1k5vA1 LEU 14 H 0.17 0.26 0.15 -0.55 8.37 8.41 1k5vA1 LEU 14 HA 0.24 0.23 0.83 -0.75 4.35 4.90 1k5vA1 LEU 14 HB2 0.06 -0.06 0.14 -0.04 1.64 1.74 1k5vA1 LEU 14 HB3 0.18 0.01 -0.10 -0.04 1.64 1.68 1k5vA1 LEU 14 HG -0.04 0.01 -0.21 -0.04 1.64 1.36 1k5vA1 LEU 14 HD13 -0.48 -0.00 -0.15 -0.04 0.93 0.25 1k5vA1 LEU 14 HD23 0.08 0.05 -0.25 -0.04 0.89 0.73 1k5vA1 TYR 15 H 0.38 0.77 0.16 -0.55 8.29 9.05 1k5vA1 TYR 15 HA 0.07 0.20 0.73 -0.75 4.56 4.80 1k5vA1 TYR 15 HB2 0.24 0.00 -0.01 -0.04 3.06 3.25 1k5vA1 TYR 15 HB3 0.07 0.05 0.22 -0.04 2.98 3.28 1k5vA1 TYR 15 HD2 -0.26 -0.05 -0.17 -0.04 7.15 6.62 1k5vA1 TYR 15 HE2 -0.10 0.03 -0.08 -0.04 6.85 6.66 1k5vA1 CYS 16 H -0.34 0.87 0.33 -0.55 8.50 8.81 1k5vA1 CYS 16 HA -0.66 0.34 0.77 -0.75 4.58 4.28 1k5vA1 CYS 16 HB2 -0.61 0.04 0.01 -0.04 2.97 2.37 1k5vA1 CYS 16 HB3 -0.34 -0.19 0.15 -0.04 2.97 2.55 1k5vA1 SER 17 H -0.18 0.53 0.31 -0.55 8.46 8.57 1k5vA1 SER 17 HA -0.15 0.07 0.33 -0.75 4.49 3.98 1k5vA1 SER 17 HB2 -0.23 -0.01 0.11 -0.04 3.95 3.78 1k5vA1 SER 17 HB3 -0.44 0.02 0.09 -0.04 3.93 3.56 1k5vA1 ASN 18 H -0.28 0.13 -0.42 -0.55 8.53 7.41 1k5vA1 ASN 18 HA -0.14 0.02 0.31 -0.75 4.76 4.19 1k5vA1 ASN 18 HB2 -0.18 0.11 -0.25 -0.04 2.88 2.51 1k5vA1 ASN 18 HB3 -0.13 -0.02 -0.11 -0.04 2.79 2.48 1k5vA1 ASN 18 HD21 -0.06 -0.13 0.00 -0.04 7.03 6.79 1k5vA1 ASN 18 HD22 -0.08 0.35 -0.07 -0.04 7.74 7.89 1k5vA1 GLY 19 H -0.07 0.06 -0.07 -0.55 8.43 7.81 1k5vA1 GLY 19 HA2 -0.05 0.22 0.87 -0.51 4.01 4.54 1k5vA1 GLY 19 HA3 0.16 0.08 0.32 -0.51 4.01 4.06 1k5vA1 GLY 20 H -0.31 0.26 -0.16 -0.55 8.43 7.67 1k5vA1 GLY 20 HA2 -0.91 0.11 0.22 -0.51 4.01 2.92 1k5vA1 GLY 20 HA3 -0.29 0.05 0.45 -0.51 4.01 3.71 1k5vA1 HIS 21 H -0.18 -0.06 -0.10 -0.55 8.41 7.52 1k5vA1 HIS 21 HA -0.32 0.26 0.62 -0.75 4.63 4.43 1k5vA1 HIS 21 HB2 -0.13 -0.04 -0.14 -0.04 3.26 2.91 1k5vA1 HIS 21 HB3 -0.05 -0.11 -0.17 -0.04 3.20 2.83 1k5vA1 HIS 21 HD2 -0.17 -0.24 -0.19 -0.04 6.97 6.32 1k5vA1 HIS 21 HE1 -0.04 0.01 -0.24 -0.04 7.75 7.44 1k5vA1 PHE 22 H 0.14 0.52 0.28 -0.55 8.34 8.73 1k5vA1 PHE 22 HA 0.14 0.33 0.96 -0.75 4.62 5.29 1k5vA1 PHE 22 HB2 0.09 -0.10 0.04 -0.04 3.15 3.15 1k5vA1 PHE 22 HB3 0.10 0.05 -0.00 -0.04 3.06 3.16 1k5vA1 PHE 22 HD2 0.14 0.00 -0.30 -0.04 7.28 7.09 1k5vA1 PHE 22 HE2 0.13 0.01 -0.18 -0.04 7.38 7.30 1k5vA1 PHE 22 HZ 0.10 -0.01 -0.05 -0.04 7.32 7.31 1k5vA1 LEU 23 H 0.31 0.56 0.32 -0.55 8.37 9.02 1k5vA1 LEU 23 HA 0.15 0.11 0.51 -0.75 4.35 4.37 1k5vA1 LEU 23 HB2 0.11 0.01 0.08 -0.04 1.64 1.79 1k5vA1 LEU 23 HB3 0.00 -0.05 0.10 -0.04 1.64 1.65 1k5vA1 LEU 23 HG -0.05 0.01 -0.22 -0.04 1.64 1.34 1k5vA1 LEU 23 HD13 0.01 0.03 -0.05 -0.04 0.93 0.88 1k5vA1 LEU 23 HD23 -0.37 -0.01 -0.13 -0.04 0.89 0.34 1k5vA1 ARG 24 H 0.07 0.83 0.46 -0.55 8.46 9.27 1k5vA1 ARG 24 HA 0.07 0.28 0.93 -0.75 4.34 4.87 1k5vA1 ARG 24 HB2 0.12 0.00 -0.27 -0.04 1.90 1.71 1k5vA1 ARG 24 HB3 0.08 -0.05 -0.30 -0.04 1.80 1.48 1k5vA1 ARG 24 HG2 0.04 -0.05 -0.64 -0.04 1.67 0.98 1k5vA1 ARG 24 HG3 0.11 0.06 -0.31 -0.04 1.67 1.49 1k5vA1 ARG 24 HD2 0.09 -0.05 -0.20 -0.04 3.22 3.02 1k5vA1 ARG 24 HD3 0.12 -0.04 -0.21 -0.04 3.22 3.05 1k5vA1 ILE 25 H 0.06 0.61 0.14 -0.55 8.25 8.51 1k5vA1 ILE 25 HA -0.00 0.19 0.97 -0.75 4.18 4.58 1k5vA1 ILE 25 HB 0.01 -0.02 0.08 -0.04 1.89 1.93 1k5vA1 ILE 25 HG12 -0.03 0.03 -0.26 -0.04 1.49 1.19 1k5vA1 ILE 25 HG13 -0.02 -0.02 -0.33 -0.04 1.21 0.80 1k5vA1 ILE 25 HG23 -0.01 0.02 -0.28 -0.04 0.93 0.62 1k5vA1 ILE 25 HD13 -0.04 -0.01 -0.24 -0.04 0.88 0.54 1k5vA1 LEU 26 H -0.03 1.06 0.23 -0.55 8.37 9.08 1k5vA1 LEU 26 HA -0.29 0.14 0.60 -0.75 4.35 4.04 1k5vA1 LEU 26 HB2 -0.06 -0.10 0.13 -0.04 1.64 1.57 1k5vA1 LEU 26 HB3 -0.13 -0.07 0.11 -0.04 1.64 1.52 1k5vA1 LEU 26 HG -0.04 0.10 -0.16 -0.04 1.64 1.51 1k5vA1 LEU 26 HD13 -0.03 -0.01 -0.09 -0.04 0.93 0.76 1k5vA1 LEU 26 HD23 -0.13 0.01 -0.13 -0.04 0.89 0.60 1k5vA1 PRO 27 HA -0.04 0.15 0.40 -0.51 4.44 4.44 1k5vA1 PRO 27 HB2 -0.04 0.05 -0.03 -0.04 2.28 2.21 1k5vA1 PRO 27 HB3 -0.02 0.09 0.11 -0.04 2.02 2.16 1k5vA1 PRO 27 HG2 -0.14 0.03 0.07 -0.04 2.03 1.95 1k5vA1 PRO 27 HG3 -0.22 0.07 0.07 -0.04 2.03 1.91 1k5vA1 PRO 27 HD2 -0.30 0.05 0.22 -0.04 3.68 3.61 1k5vA1 PRO 27 HD3 -1.00 0.18 0.21 -0.04 3.65 3.00 1k5vA1 ASP 28 H -0.06 0.04 -0.31 -0.55 8.40 7.52 1k5vA1 ASP 28 HA -0.01 0.21 0.63 -0.75 4.63 4.71 1k5vA1 ASP 28 HB2 -0.01 0.05 0.13 -0.04 2.71 2.85 1k5vA1 ASP 28 HB3 -0.02 0.02 0.05 -0.04 2.70 2.70 1k5vA1 GLY 29 H -0.01 0.48 -0.57 -0.55 8.43 7.78 1k5vA1 GLY 29 HA2 0.04 0.06 0.25 -0.51 4.01 3.85 1k5vA1 GLY 29 HA3 0.06 0.16 0.63 -0.51 4.01 4.36 1k5vA1 THR 30 H -0.00 -0.09 -0.30 -0.55 8.28 7.34 1k5vA1 THR 30 HA 0.03 0.16 0.64 -0.75 4.39 4.47 1k5vA1 THR 30 HB -0.01 -0.12 0.03 -0.04 4.32 4.18 1k5vA1 THR 30 HG23 -0.00 0.01 -0.14 -0.04 1.22 1.05 1k5vA1 VAL 31 H 0.02 0.23 0.23 -0.55 8.24 8.18 1k5vA1 VAL 31 HA 0.00 0.29 1.16 -0.75 4.13 4.84 1k5vA1 VAL 31 HB 0.01 0.01 0.05 -0.04 2.12 2.15 1k5vA1 VAL 31 HG13 -0.02 0.02 -0.10 -0.04 0.97 0.82 1k5vA1 VAL 31 HG23 -0.00 -0.00 -0.26 -0.04 0.95 0.64 1k5vA1 ASP 32 H 0.01 0.83 0.36 -0.55 8.40 9.06 1k5vA1 ASP 32 HA -0.01 0.09 0.61 -0.75 4.63 4.56 1k5vA1 ASP 32 HB2 -0.03 -0.00 0.16 -0.04 2.71 2.80 1k5vA1 ASP 32 HB3 -0.01 0.04 -0.20 -0.04 2.70 2.49 1k5vA1 GLY 33 H -0.03 0.28 0.21 -0.55 8.43 8.34 1k5vA1 GLY 33 HA2 0.10 0.46 1.01 -0.51 4.01 5.07 1k5vA1 GLY 33 HA3 0.00 -0.03 0.25 -0.51 4.01 3.72 1k5vA1 THR 34 H 0.22 0.49 0.27 -0.55 8.28 8.72 1k5vA1 THR 34 HA 0.20 0.19 0.90 -0.75 4.39 4.93 1k5vA1 THR 34 HB 0.12 0.06 -0.08 -0.04 4.32 4.39 1k5vA1 THR 34 HG23 0.19 0.03 -0.08 -0.04 1.22 1.32 1k5vA1 ARG 35 H 0.12 0.17 0.15 -0.55 8.46 8.34 1k5vA1 ARG 35 HA -0.06 0.31 0.78 -0.75 4.34 4.62 1k5vA1 ARG 35 HB2 -0.03 -0.06 0.09 -0.04 1.90 1.86 1k5vA1 ARG 35 HB3 -0.02 0.00 0.08 -0.04 1.80 1.81 1k5vA1 ARG 35 HG2 -0.30 0.21 -0.00 -0.04 1.67 1.53 1k5vA1 ARG 35 HG3 -0.67 -0.09 -0.25 -0.04 1.67 0.62 1k5vA1 ARG 35 HD2 -0.16 -0.09 -0.01 -0.04 3.22 2.92 1k5vA1 ARG 35 HD3 -0.15 -0.03 0.01 -0.04 3.22 3.01 1k5vA1 ASP 36 H 0.17 -0.02 -0.16 -0.55 8.40 7.84 1k5vA1 ASP 36 HA 0.13 0.17 0.74 -0.75 4.63 4.91 1k5vA1 ASP 36 HB2 0.07 0.08 0.05 -0.04 2.71 2.87 1k5vA1 ASP 36 HB3 0.09 -0.02 0.15 -0.04 2.70 2.87 1k5vA1 ARG 37 H 0.15 0.30 0.18 -0.55 8.46 8.54 1k5vA1 ARG 37 HA -0.40 0.11 0.27 -0.75 4.34 3.57 1k5vA1 ARG 37 HB2 0.08 0.08 0.10 -0.04 1.90 2.12 1k5vA1 ARG 37 HB3 0.01 -0.03 0.06 -0.04 1.80 1.80 1k5vA1 ARG 37 HG2 -0.13 -0.00 0.05 -0.04 1.67 1.54 1k5vA1 ARG 37 HG3 -0.31 0.04 0.07 -0.04 1.67 1.43 1k5vA1 ARG 37 HD2 0.01 0.02 0.01 -0.04 3.22 3.21 1k5vA1 ARG 37 HD3 -0.02 -0.04 -0.02 -0.04 3.22 3.10 1k5vA1 SER 38 H 0.00 -0.07 -0.72 -0.55 8.46 7.12 1k5vA1 SER 38 HA -0.06 0.27 0.84 -0.75 4.49 4.79 1k5vA1 SER 38 HB2 -0.02 0.03 0.08 -0.04 3.95 4.00 1k5vA1 SER 38 HB3 -0.01 -0.03 -0.04 -0.04 3.93 3.81 1k5vA1 ASP 39 H -0.01 0.50 -0.13 -0.55 8.40 8.21 1k5vA1 ASP 39 HA 0.01 0.03 0.43 -0.75 4.63 4.34 1k5vA1 ASP 39 HB2 0.07 0.02 0.12 -0.04 2.71 2.88 1k5vA1 ASP 39 HB3 0.04 0.04 -0.02 -0.04 2.70 2.73 1k5vA1 GLN 40 H -0.07 0.08 0.17 -0.55 8.47 8.11 1k5vA1 GLN 40 HA -0.15 0.27 0.70 -0.75 4.36 4.42 1k5vA1 GLN 40 HB2 -0.51 -0.04 0.10 -0.04 2.15 1.65 1k5vA1 GLN 40 HB3 -0.40 0.02 0.06 -0.04 2.02 1.66 1k5vA1 GLN 40 HG2 -0.12 0.06 0.03 -0.04 2.40 2.33 1k5vA1 GLN 40 HG3 -0.10 0.01 0.04 -0.04 2.39 2.30 1k5vA1 GLN 40 HE21 -0.04 -0.00 0.02 -0.04 6.97 6.90 1k5vA1 GLN 40 HE22 -0.05 0.03 0.01 -0.04 7.69 7.64 1k5vA1 HIS 41 H -0.03 0.05 -0.08 -0.55 8.41 7.81 1k5vA1 HIS 41 HA -0.02 0.19 0.87 -0.75 4.63 4.92 1k5vA1 HIS 41 HB2 0.01 -0.09 -0.05 -0.04 3.26 3.09 1k5vA1 HIS 41 HB3 -0.01 0.45 0.22 -0.04 3.20 3.82 1k5vA1 HIS 41 HD2 -0.01 0.03 -0.09 -0.04 6.97 6.85 1k5vA1 HIS 41 HE1 0.00 0.02 0.01 -0.04 7.75 7.74 1k5vA1 ILE 42 H -0.02 0.18 -0.49 -0.55 8.25 7.36 1k5vA1 ILE 42 HA 0.05 0.32 0.91 -0.75 4.18 4.69 1k5vA1 ILE 42 HB 0.02 0.00 0.04 -0.04 1.89 1.91 1k5vA1 ILE 42 HG12 -0.05 -0.08 -0.20 -0.04 1.49 1.12 1k5vA1 ILE 42 HG13 -0.11 0.06 -0.24 -0.04 1.21 0.88 1k5vA1 ILE 42 HG23 0.13 -0.01 -0.26 -0.04 0.93 0.74 1k5vA1 ILE 42 HD13 -0.36 0.03 -0.14 -0.04 0.88 0.37 1k5vA1 GLN 43 H -0.05 0.07 -0.16 -0.55 8.47 7.79 1k5vA1 GLN 43 HA -0.05 0.24 0.66 -0.75 4.36 4.46 1k5vA1 GLN 43 HB2 -0.06 -0.09 0.16 -0.04 2.15 2.12 1k5vA1 GLN 43 HB3 -0.05 0.03 0.01 -0.04 2.02 1.97 1k5vA1 GLN 43 HG2 -0.09 0.04 -0.12 -0.04 2.40 2.19 1k5vA1 GLN 43 HG3 -0.08 0.03 0.03 -0.04 2.39 2.32 1k5vA1 GLN 43 HE21 -0.07 -0.03 -0.01 -0.04 6.97 6.82 1k5vA1 GLN 43 HE22 -0.09 0.10 -0.02 -0.04 7.69 7.64 1k5vA1 LEU 44 H -0.03 0.85 0.43 -0.55 8.37 9.08 1k5vA1 LEU 44 HA -0.05 0.27 1.07 -0.75 4.35 4.89 1k5vA1 LEU 44 HB2 -0.04 -0.01 -0.06 -0.04 1.64 1.49 1k5vA1 LEU 44 HB3 -0.06 -0.08 -0.16 -0.04 1.64 1.30 1k5vA1 LEU 44 HG -0.02 0.28 -0.20 -0.04 1.64 1.66 1k5vA1 LEU 44 HD13 -0.07 -0.01 -0.14 -0.04 0.93 0.67 1k5vA1 LEU 44 HD23 -0.03 0.02 -0.49 -0.04 0.89 0.35 1k5vA1 GLN 45 H -0.05 0.85 0.32 -0.55 8.47 9.04 1k5vA1 GLN 45 HA -0.01 0.21 0.92 -0.75 4.36 4.73 1k5vA1 GLN 45 HB2 -0.03 -0.02 -0.04 -0.04 2.15 2.02 1k5vA1 GLN 45 HB3 -0.05 -0.03 0.09 -0.04 2.02 1.98 1k5vA1 GLN 45 HG2 0.02 0.12 -0.44 -0.04 2.40 2.05 1k5vA1 GLN 45 HG3 0.00 0.05 -0.11 -0.04 2.39 2.29 1k5vA1 GLN 45 HE21 0.02 -0.02 -0.12 -0.04 6.97 6.80 1k5vA1 GLN 45 HE22 0.04 -0.02 -0.28 -0.04 7.69 7.39 1k5vA1 LEU 46 H 0.02 0.27 0.08 -0.55 8.37 8.19 1k5vA1 LEU 46 HA 0.07 0.30 0.92 -0.75 4.35 4.89 1k5vA1 LEU 46 HB2 0.05 0.04 0.08 -0.04 1.64 1.78 1k5vA1 LEU 46 HB3 0.09 0.00 -0.05 -0.04 1.64 1.64 1k5vA1 LEU 46 HG -0.01 0.00 -0.07 -0.04 1.64 1.52 1k5vA1 LEU 46 HD13 -0.02 -0.04 -0.26 -0.04 0.93 0.57 1k5vA1 LEU 46 HD23 0.07 -0.00 -0.11 -0.04 0.89 0.81 1k5vA1 SER 47 H 0.16 0.44 0.39 -0.55 8.46 8.91 1k5vA1 SER 47 HA 0.09 0.21 0.90 -0.75 4.49 4.94 1k5vA1 SER 47 HB2 0.12 0.04 0.06 -0.04 3.95 4.13 1k5vA1 SER 47 HB3 0.10 0.05 -0.16 -0.04 3.93 3.88 1k5vA1 ALA 48 H 0.09 0.15 0.17 -0.55 8.40 8.27 1k5vA1 ALA 48 HA 0.07 0.32 1.13 -0.75 4.34 5.10 1k5vA1 ALA 48 HB3 0.05 -0.01 0.02 -0.04 1.41 1.43 1k5vA1 GLU 49 H 0.01 0.39 -0.05 -0.55 8.60 8.41 1k5vA1 GLU 49 HA 0.10 0.13 0.69 -0.75 4.29 4.46 1k5vA1 GLU 49 HB2 -0.04 0.02 -0.06 -0.04 2.09 1.97 1k5vA1 GLU 49 HB3 -0.08 -0.09 0.13 -0.04 1.99 1.90 1k5vA1 GLU 49 HG2 -0.01 -0.02 -0.01 -0.04 2.34 2.25 1k5vA1 GLU 49 HG3 0.02 -0.00 -0.01 -0.04 2.34 2.30 1k5vA1 SER 50 H -0.02 0.06 0.11 -0.55 8.46 8.05 1k5vA1 SER 50 HA 0.01 0.20 0.67 -0.75 4.49 4.61 1k5vA1 SER 50 HB2 -0.01 0.01 0.07 -0.04 3.95 3.98 1k5vA1 SER 50 HB3 -0.02 -0.02 0.09 -0.04 3.93 3.94 1k5vA1 VAL 51 H 0.00 0.10 0.15 -0.55 8.24 7.94 1k5vA1 VAL 51 HA 0.01 0.04 0.42 -0.75 4.13 3.84 1k5vA1 VAL 51 HB -0.00 -0.02 0.16 -0.04 2.12 2.22 1k5vA1 VAL 51 HG13 0.00 0.01 -0.09 -0.04 0.97 0.85 1k5vA1 VAL 51 HG23 0.01 0.01 0.09 -0.04 0.95 1.01 1k5vA1 GLY 52 H 0.01 0.14 0.20 -0.55 8.43 8.24 1k5vA1 GLY 52 HA2 0.01 0.05 0.41 -0.51 4.01 3.97 1k5vA1 GLY 52 HA3 -0.00 0.09 0.55 -0.51 4.01 4.13 1k5vA1 GLU 53 H 0.00 0.57 -0.23 -0.55 8.60 8.39 1k5vA1 GLU 53 HA 0.00 0.25 1.06 -0.75 4.29 4.85 1k5vA1 GLU 53 HB2 -0.05 -0.14 0.11 -0.04 2.09 1.97 1k5vA1 GLU 53 HB3 -0.11 -0.01 0.05 -0.04 1.99 1.88 1k5vA1 GLU 53 HG2 -0.05 0.04 -0.15 -0.04 2.34 2.14 1k5vA1 GLU 53 HG3 -0.03 0.16 -0.27 -0.04 2.34 2.15 1k5vA1 VAL 54 H 0.02 0.63 0.44 -0.55 8.24 8.78 1k5vA1 VAL 54 HA 0.04 0.29 1.15 -0.75 4.13 4.85 1k5vA1 VAL 54 HB 0.14 0.10 0.06 -0.04 2.12 2.38 1k5vA1 VAL 54 HG13 0.13 -0.02 -0.31 -0.04 0.97 0.72 1k5vA1 VAL 54 HG23 0.27 -0.01 -0.22 -0.04 0.95 0.96 1k5vA1 TYR 55 H 0.20 0.66 0.43 -0.55 8.29 9.03 1k5vA1 TYR 55 HA 0.18 0.28 0.85 -0.75 4.56 5.12 1k5vA1 TYR 55 HB2 0.16 -0.01 0.08 -0.04 3.06 3.24 1k5vA1 TYR 55 HB3 0.34 0.01 -0.02 -0.04 2.98 3.27 1k5vA1 TYR 55 HD2 0.05 0.07 -0.09 -0.04 7.15 7.13 1k5vA1 TYR 55 HE2 -0.08 -0.04 -0.11 -0.04 6.85 6.58 1k5vA1 ILE 56 H 0.34 0.28 0.18 -0.55 8.25 8.50 1k5vA1 ILE 56 HA 0.05 0.21 0.88 -0.75 4.18 4.56 1k5vA1 ILE 56 HB -0.03 -0.04 0.12 -0.04 1.89 1.90 1k5vA1 ILE 56 HG12 -0.10 0.05 -0.20 -0.04 1.49 1.20 1k5vA1 ILE 56 HG13 0.05 -0.06 -0.67 -0.04 1.21 0.49 1k5vA1 ILE 56 HG23 -0.15 -0.00 -0.22 -0.04 0.93 0.51 1k5vA1 ILE 56 HD13 -0.57 -0.00 -0.17 -0.04 0.88 0.09 1k5vA1 LYS 57 H -0.03 0.52 0.10 -0.55 8.42 8.45 1k5vA1 LYS 57 HA -0.18 0.27 1.18 -0.75 4.32 4.84 1k5vA1 LYS 57 HB2 -0.74 -0.05 -0.23 -0.04 1.87 0.82 1k5vA1 LYS 57 HB3 -0.24 0.05 -0.02 -0.04 1.79 1.54 1k5vA1 LYS 57 HG2 -0.28 -0.04 -0.51 -0.04 1.46 0.59 1k5vA1 LYS 57 HG3 -0.54 0.17 -0.40 -0.04 1.46 0.65 1k5vA1 LYS 57 HD2 -0.45 0.07 -0.10 -0.04 1.69 1.17 1k5vA1 LYS 57 HD3 -1.61 -0.03 -0.18 -0.04 1.68 -0.18 1k5vA1 LYS 57 HE2 -0.22 -0.02 -0.12 -0.04 2.99 2.59 1k5vA1 LYS 57 HE3 -0.18 -0.03 -0.16 -0.04 2.99 2.59 1k5vA1 SER 58 H -0.16 0.75 0.21 -0.55 8.46 8.71 1k5vA1 SER 58 HA -0.06 0.28 0.75 -0.75 4.49 4.70 1k5vA1 SER 58 HB2 -0.02 0.12 0.07 -0.04 3.95 4.08 1k5vA1 SER 58 HB3 -0.04 -0.09 0.19 -0.04 3.93 3.96 1k5vA1 THR 59 H -0.06 0.53 0.31 -0.55 8.28 8.52 1k5vA1 THR 59 HA -0.07 0.12 0.47 -0.75 4.39 4.16 1k5vA1 THR 59 HB -0.04 0.01 0.06 -0.04 4.32 4.30 1k5vA1 THR 59 HG23 -0.05 0.03 -0.06 -0.04 1.22 1.11 1k5vA1 GLU 60 H -0.04 0.07 -0.11 -0.55 8.60 7.98 1k5vA1 GLU 60 HA -0.04 0.19 0.64 -0.75 4.29 4.32 1k5vA1 GLU 60 HB2 -0.12 0.14 0.13 -0.04 2.09 2.20 1k5vA1 GLU 60 HB3 -0.02 -0.05 -0.01 -0.04 1.99 1.87 1k5vA1 GLU 60 HG2 -0.30 -0.09 -0.07 -0.04 2.34 1.84 1k5vA1 GLU 60 HG3 -0.02 0.01 0.07 -0.04 2.34 2.35 1k5vA1 THR 61 H -0.01 -0.04 -0.29 -0.55 8.28 7.40 1k5vA1 THR 61 HA 0.02 0.26 0.89 -0.75 4.39 4.81 1k5vA1 THR 61 HB 0.02 0.04 0.03 -0.04 4.32 4.37 1k5vA1 THR 61 HG23 0.11 -0.02 -0.23 -0.04 1.22 1.05 1k5vA1 GLY 62 H -0.06 0.59 0.13 -0.55 8.43 8.54 1k5vA1 GLY 62 HA2 -0.14 0.05 0.32 -0.51 4.01 3.72 1k5vA1 GLY 62 HA3 -0.05 0.12 0.56 -0.51 4.01 4.12 1k5vA1 GLN 63 H -0.05 -0.11 -0.41 -0.55 8.47 7.35 1k5vA1 GLN 63 HA 0.03 0.26 0.38 -0.75 4.36 4.28 1k5vA1 GLN 63 HB2 -0.01 -0.11 -0.07 -0.04 2.15 1.92 1k5vA1 GLN 63 HB3 0.01 -0.02 -0.22 -0.04 2.02 1.75 1k5vA1 GLN 63 HG2 0.04 0.00 -0.31 -0.04 2.40 2.09 1k5vA1 GLN 63 HG3 0.02 0.04 -0.19 -0.04 2.39 2.22 1k5vA1 GLN 63 HE21 -0.01 0.24 -0.30 -0.04 6.97 6.85 1k5vA1 GLN 63 HE22 0.02 -0.11 -0.18 -0.04 7.69 7.38 1k5vA1 TYR 64 H 0.20 0.96 0.36 -0.55 8.29 9.26 1k5vA1 TYR 64 HA 0.02 0.18 0.93 -0.75 4.56 4.93 1k5vA1 TYR 64 HB2 0.00 -0.02 0.01 -0.04 3.06 3.01 1k5vA1 TYR 64 HB3 0.08 0.07 0.02 -0.04 2.98 3.11 1k5vA1 TYR 64 HD2 0.04 0.04 -0.16 -0.04 7.15 7.04 1k5vA1 TYR 64 HE2 -0.13 0.02 -0.08 -0.04 6.85 6.62 1k5vA1 LEU 65 H 0.14 0.58 0.37 -0.55 8.37 8.91 1k5vA1 LEU 65 HA -0.03 0.08 0.59 -0.75 4.35 4.24 1k5vA1 LEU 65 HB2 -0.07 -0.00 0.07 -0.04 1.64 1.60 1k5vA1 LEU 65 HB3 0.05 -0.03 0.17 -0.04 1.64 1.79 1k5vA1 LEU 65 HG -0.12 0.03 -0.17 -0.04 1.64 1.34 1k5vA1 LEU 65 HD13 -0.11 0.00 -0.03 -0.04 0.93 0.76 1k5vA1 LEU 65 HD23 -0.53 -0.02 -0.11 -0.04 0.89 0.20 1k5vA1 ALA 66 H -0.13 0.48 0.44 -0.55 8.40 8.65 1k5vA1 ALA 66 HA 0.16 0.30 0.75 -0.75 4.34 4.79 1k5vA1 ALA 66 HB3 -0.61 -0.03 -0.22 -0.04 1.41 0.52 1k5vA1 MET 67 H 0.15 0.48 0.23 -0.55 8.47 8.78 1k5vA1 MET 67 HA 0.25 0.31 0.82 -0.75 4.52 5.15 1k5vA1 MET 67 HB2 0.30 0.04 -0.21 -0.04 2.15 2.24 1k5vA1 MET 67 HB3 0.30 -0.02 0.02 -0.04 2.03 2.29 1k5vA1 MET 67 HG2 0.19 0.14 -0.29 -0.04 2.63 2.63 1k5vA1 MET 67 HG3 0.05 -0.07 -0.47 -0.04 2.56 2.03 1k5vA1 MET 67 HE3 0.09 0.06 -0.24 -0.04 2.10 1.97 1k5vA1 ASP 68 H 0.25 0.67 0.25 -0.55 8.40 9.01 1k5vA1 ASP 68 HA 0.25 0.18 0.68 -0.75 4.63 4.98 1k5vA1 ASP 68 HB2 -0.00 -0.08 0.20 -0.04 2.71 2.79 1k5vA1 ASP 68 HB3 -0.11 0.12 0.08 -0.04 2.70 2.75 1k5vA1 THR 69 H 0.13 0.18 0.17 -0.55 8.28 8.22 1k5vA1 THR 69 HA 0.29 0.14 0.39 -0.75 4.39 4.46 1k5vA1 THR 69 HB 0.20 0.06 0.13 -0.04 4.32 4.68 1k5vA1 THR 69 HG23 0.16 0.01 0.09 -0.04 1.22 1.43 1k5vA1 ASP 70 H 0.02 -0.04 -0.37 -0.55 8.40 7.45 1k5vA1 ASP 70 HA 0.05 0.23 0.73 -0.75 4.63 4.89 1k5vA1 ASP 70 HB2 -0.06 -0.07 0.01 -0.04 2.71 2.55 1k5vA1 ASP 70 HB3 -0.06 0.06 0.09 -0.04 2.70 2.74 1k5vA1 GLY 71 H -0.20 0.40 -0.24 -0.55 8.43 7.84 1k5vA1 GLY 71 HA2 -0.82 0.11 0.26 -0.51 4.01 3.06 1k5vA1 GLY 71 HA3 -1.21 0.11 0.73 -0.51 4.01 3.13 1k5vA1 LEU 72 H -0.10 -0.07 -0.01 -0.55 8.37 7.65 1k5vA1 LEU 72 HA -0.07 0.24 0.91 -0.75 4.35 4.68 1k5vA1 LEU 72 HB2 -0.00 -0.12 0.04 -0.04 1.64 1.52 1k5vA1 LEU 72 HB3 0.01 0.17 -0.00 -0.04 1.64 1.78 1k5vA1 LEU 72 HG -0.04 0.07 -0.03 -0.04 1.64 1.59 1k5vA1 LEU 72 HD13 -0.14 -0.03 -0.37 -0.04 0.93 0.35 1k5vA1 LEU 72 HD23 -0.06 -0.03 -0.06 -0.04 0.89 0.70 1k5vA1 LEU 73 H 0.03 0.20 0.26 -0.55 8.37 8.31 1k5vA1 LEU 73 HA 0.14 0.30 0.93 -0.75 4.35 4.96 1k5vA1 LEU 73 HB2 0.03 -0.07 0.13 -0.04 1.64 1.69 1k5vA1 LEU 73 HB3 0.01 0.04 0.11 -0.04 1.64 1.76 1k5vA1 LEU 73 HG 0.02 0.03 0.16 -0.04 1.64 1.81 1k5vA1 LEU 73 HD13 -0.01 -0.05 0.08 -0.04 0.93 0.91 1k5vA1 LEU 73 HD23 0.04 -0.01 -0.07 -0.04 0.89 0.81 1k5vA1 TYR 74 H -0.08 0.65 0.35 -0.55 8.29 8.67 1k5vA1 TYR 74 HA 0.02 0.20 0.77 -0.75 4.56 4.80 1k5vA1 TYR 74 HB2 0.03 0.04 0.13 -0.04 3.06 3.22 1k5vA1 TYR 74 HB3 0.02 0.00 -0.28 -0.04 2.98 2.68 1k5vA1 TYR 74 HD2 0.05 0.16 -0.25 -0.04 7.15 7.07 1k5vA1 TYR 74 HE2 0.07 -0.03 -0.34 -0.04 6.85 6.51 1k5vA1 GLY 75 H 0.17 0.38 0.23 -0.55 8.43 8.66 1k5vA1 GLY 75 HA2 -0.06 0.27 0.82 -0.51 4.01 4.54 1k5vA1 GLY 75 HA3 0.03 -0.03 0.25 -0.51 4.01 3.76 1k5vA1 SER 76 H -0.03 1.01 0.29 -0.55 8.46 9.19 1k5vA1 SER 76 HA 0.17 0.10 0.90 -0.75 4.49 4.91 1k5vA1 SER 76 HB2 -0.09 -0.04 -0.09 -0.04 3.95 3.68 1k5vA1 SER 76 HB3 0.06 0.03 0.03 -0.04 3.93 4.02 1k5vA1 GLN 77 H 0.12 0.17 0.16 -0.55 8.47 8.37 1k5vA1 GLN 77 HA 0.10 0.15 0.46 -0.75 4.36 4.31 1k5vA1 GLN 77 HB2 0.07 0.01 0.06 -0.04 2.15 2.25 1k5vA1 GLN 77 HB3 0.07 -0.03 0.05 -0.04 2.02 2.06 1k5vA1 GLN 77 HG2 0.04 -0.03 0.02 -0.04 2.40 2.39 1k5vA1 GLN 77 HG3 0.06 0.02 0.10 -0.04 2.39 2.53 1k5vA1 GLN 77 HE21 0.02 0.27 0.05 -0.04 6.97 7.27 1k5vA1 GLN 77 HE22 0.04 -0.04 0.05 -0.04 7.69 7.69 1k5vA1 THR 78 H 0.10 0.03 -0.29 -0.55 8.28 7.56 1k5vA1 THR 78 HA 0.06 0.29 0.84 -0.75 4.39 4.82 1k5vA1 THR 78 HB -0.03 0.08 0.05 -0.04 4.32 4.39 1k5vA1 THR 78 HG23 0.03 -0.01 -0.21 -0.04 1.22 1.00 1k5vA1 PRO 79 HA -0.51 0.07 0.56 -0.51 4.44 4.05 1k5vA1 PRO 79 HB2 -0.58 0.00 -0.07 -0.04 2.28 1.59 1k5vA1 PRO 79 HB3 -1.51 0.05 0.04 -0.04 2.02 0.56 1k5vA1 PRO 79 HG2 -0.31 0.01 0.07 -0.04 2.03 1.75 1k5vA1 PRO 79 HG3 -0.55 0.08 0.04 -0.04 2.03 1.55 1k5vA1 PRO 79 HD2 -0.13 0.08 0.22 -0.04 3.68 3.80 1k5vA1 PRO 79 HD3 -0.13 0.25 0.12 -0.04 3.65 3.85 1k5vA1 ASN 80 H -0.04 0.27 0.24 -0.55 8.53 8.45 1k5vA1 ASN 80 HA -0.02 0.16 0.50 -0.75 4.76 4.65 1k5vA1 ASN 80 HB2 0.01 -0.10 0.15 -0.04 2.88 2.89 1k5vA1 ASN 80 HB3 -0.01 0.22 -0.20 -0.04 2.79 2.76 1k5vA1 ASN 80 HD21 0.12 -0.01 -0.09 -0.04 7.03 7.01 1k5vA1 ASN 80 HD22 0.04 0.07 -0.18 -0.04 7.74 7.63 1k5vA1 GLU 81 H -0.00 0.21 0.15 -0.55 8.60 8.41 1k5vA1 GLU 81 HA -0.05 0.09 0.39 -0.75 4.29 3.97 1k5vA1 GLU 81 HB2 -0.06 0.05 0.10 -0.04 2.09 2.13 1k5vA1 GLU 81 HB3 -0.03 0.04 0.16 -0.04 1.99 2.12 1k5vA1 GLU 81 HG2 0.00 -0.15 0.10 -0.04 2.34 2.25 1k5vA1 GLU 81 HG3 -0.03 0.05 -0.17 -0.04 2.34 2.15 1k5vA1 GLU 82 H 0.02 0.07 -0.22 -0.55 8.60 7.92 1k5vA1 GLU 82 HA -0.02 0.09 0.51 -0.75 4.29 4.12 1k5vA1 GLU 82 HB2 0.14 0.01 -0.02 -0.04 2.09 2.19 1k5vA1 GLU 82 HB3 0.19 0.17 0.15 -0.04 1.99 2.47 1k5vA1 GLU 82 HG2 0.09 0.01 0.03 -0.04 2.34 2.43 1k5vA1 GLU 82 HG3 0.09 -0.07 0.04 -0.04 2.34 2.36 1k5vA1 CYS 83 H -0.03 0.51 -0.41 -0.55 8.50 8.03 1k5vA1 CYS 83 HA 0.00 0.30 0.93 -0.75 4.58 5.05 1k5vA1 CYS 83 HB2 0.23 -0.02 0.14 -0.04 2.97 3.28 1k5vA1 CYS 83 HB3 0.28 0.02 0.21 -0.04 2.97 3.43 1k5vA1 LEU 84 H -0.29 0.30 -0.05 -0.55 8.37 7.78 1k5vA1 LEU 84 HA -0.42 0.29 0.92 -0.75 4.35 4.38 1k5vA1 LEU 84 HB2 -0.25 0.03 0.19 -0.04 1.64 1.57 1k5vA1 LEU 84 HB3 -0.26 -0.02 -0.00 -0.04 1.64 1.32 1k5vA1 LEU 84 HG -0.36 -0.01 -0.10 -0.04 1.64 1.12 1k5vA1 LEU 84 HD13 -0.13 -0.02 -0.03 -0.04 0.93 0.71 1k5vA1 LEU 84 HD23 -0.70 0.03 -0.09 -0.04 0.89 0.10 1k5vA1 PHE 85 H -0.04 0.57 0.42 -0.55 8.34 8.75 1k5vA1 PHE 85 HA 0.02 0.14 1.00 -0.75 4.62 5.02 1k5vA1 PHE 85 HB2 0.13 0.02 -0.06 -0.04 3.15 3.19 1k5vA1 PHE 85 HB3 0.20 -0.05 -0.17 -0.04 3.06 3.00 1k5vA1 PHE 85 HD2 0.04 0.06 -0.38 -0.04 7.28 6.96 1k5vA1 PHE 85 HE2 0.04 0.10 -0.24 -0.04 7.38 7.24 1k5vA1 PHE 85 HZ 0.01 -0.10 -0.35 -0.04 7.32 6.84 1k5vA1 LEU 86 H 0.16 0.58 0.22 -0.55 8.37 8.78 1k5vA1 LEU 86 HA 0.04 0.26 1.00 -0.75 4.35 4.90 1k5vA1 LEU 86 HB2 0.02 -0.10 0.15 -0.04 1.64 1.66 1k5vA1 LEU 86 HB3 0.00 0.08 0.01 -0.04 1.64 1.69 1k5vA1 LEU 86 HG -0.03 -0.05 -0.12 -0.04 1.64 1.40 1k5vA1 LEU 86 HD13 -0.05 -0.00 -0.06 -0.04 0.93 0.78 1k5vA1 LEU 86 HD23 -0.04 0.02 -0.14 -0.04 0.89 0.69 1k5vA1 GLU 87 H 0.05 0.41 0.24 -0.55 8.60 8.75 1k5vA1 GLU 87 HA -0.34 0.22 0.73 -0.75 4.29 4.15 1k5vA1 GLU 87 HB2 0.13 -0.03 -0.04 -0.04 2.09 2.11 1k5vA1 GLU 87 HB3 0.02 -0.04 0.04 -0.04 1.99 1.97 1k5vA1 GLU 87 HG2 -0.16 -0.01 -0.24 -0.04 2.34 1.90 1k5vA1 GLU 87 HG3 -0.40 0.01 -0.09 -0.04 2.34 1.81 1k5vA1 ARG 88 H -0.20 0.63 0.42 -0.55 8.46 8.76 1k5vA1 ARG 88 HA -0.01 0.15 1.03 -0.75 4.34 4.76 1k5vA1 ARG 88 HB2 0.09 -0.07 0.10 -0.04 1.90 1.98 1k5vA1 ARG 88 HB3 0.06 0.01 -0.00 -0.04 1.80 1.82 1k5vA1 ARG 88 HG2 0.02 0.04 -0.58 -0.04 1.67 1.10 1k5vA1 ARG 88 HG3 0.05 -0.05 -0.11 -0.04 1.67 1.52 1k5vA1 ARG 88 HD2 0.01 -0.04 -0.02 -0.04 3.22 3.13 1k5vA1 ARG 88 HD3 0.00 0.13 0.05 -0.04 3.22 3.36 1k5vA1 LEU 89 H 0.00 0.17 0.14 -0.55 8.37 8.13 1k5vA1 LEU 89 HA 0.02 0.24 1.01 -0.75 4.35 4.87 1k5vA1 LEU 89 HB2 -0.01 0.02 -0.05 -0.04 1.64 1.56 1k5vA1 LEU 89 HB3 -0.01 -0.06 0.11 -0.04 1.64 1.65 1k5vA1 LEU 89 HG -0.03 -0.01 -0.52 -0.04 1.64 1.04 1k5vA1 LEU 89 HD13 -0.02 0.02 -0.09 -0.04 0.93 0.81 1k5vA1 LEU 89 HD23 -0.06 -0.02 -0.06 -0.04 0.89 0.71 1k5vA1 GLU 90 H 0.07 0.86 0.33 -0.55 8.60 9.31 1k5vA1 GLU 90 HA 0.06 0.09 0.64 -0.75 4.29 4.32 1k5vA1 GLU 90 HB2 0.12 -0.05 0.05 -0.04 2.09 2.17 1k5vA1 GLU 90 HB3 0.06 -0.10 0.08 -0.04 1.99 1.99 1k5vA1 GLU 90 HG2 0.08 0.12 -0.09 -0.04 2.34 2.41 1k5vA1 GLU 90 HG3 0.05 -0.03 -0.14 -0.04 2.34 2.18 1k5vA1 GLU 91 H 0.04 0.15 0.16 -0.55 8.60 8.40 1k5vA1 GLU 91 HA -0.03 0.14 0.37 -0.75 4.29 4.01 1k5vA1 ASN 92 H 0.10 0.02 -0.27 -0.55 8.53 7.84 1k5vA1 ASN 92 HA 0.23 0.10 0.34 -0.75 4.76 4.68 1k5vA1 ASN 92 HB2 0.22 0.06 0.12 -0.04 2.88 3.24 1k5vA1 ASN 92 HB3 0.10 -0.01 0.08 -0.04 2.79 2.92 1k5vA1 ASN 92 HD21 -0.04 0.02 -0.06 -0.04 7.03 6.91 1k5vA1 ASN 92 HD22 -0.04 0.04 -0.02 -0.04 7.74 7.68 1k5vA1 HIS 93 H 0.09 0.49 -0.80 -0.55 8.41 7.64 1k5vA1 HIS 93 HA 0.04 0.05 0.28 -0.75 4.63 4.26 1k5vA1 HIS 93 HB2 -0.01 0.19 0.35 -0.04 3.26 3.75 1k5vA1 HIS 93 HB3 -0.02 -0.04 0.17 -0.04 3.20 3.27 1k5vA1 HIS 93 HD2 0.00 -0.01 0.03 -0.04 6.97 6.95 1k5vA1 HIS 93 HE1 0.02 -0.06 0.00 -0.04 7.75 7.67 1k5vA1 TYR 94 H 0.37 -0.10 -0.50 -0.55 8.29 7.52 1k5vA1 TYR 94 HA 0.14 0.22 0.50 -0.75 4.56 4.67 1k5vA1 TYR 94 HB2 0.05 -0.12 -0.05 -0.04 3.06 2.91 1k5vA1 TYR 94 HB3 0.07 -0.01 -0.11 -0.04 2.98 2.89 1k5vA1 TYR 94 HD2 0.08 -0.03 -0.35 -0.04 7.15 6.81 1k5vA1 TYR 94 HE2 0.11 0.05 -0.03 -0.04 6.85 6.94 1k5vA1 ASN 95 H 0.28 0.72 0.40 -0.55 8.53 9.39 1k5vA1 ASN 95 HA 0.05 0.25 1.22 -0.75 4.76 5.53 1k5vA1 ASN 95 HB2 0.16 0.01 0.05 -0.04 2.88 3.06 1k5vA1 ASN 95 HB3 -0.35 -0.02 0.01 -0.04 2.79 2.39 1k5vA1 ASN 95 HD21 0.09 0.00 -0.06 -0.04 7.03 7.02 1k5vA1 ASN 95 HD22 0.20 -0.02 -0.03 -0.04 7.74 7.86 1k5vA1 THR 96 H -0.08 0.57 0.46 -0.55 8.28 8.68 1k5vA1 THR 96 HA 0.22 0.43 1.05 -0.75 4.39 5.34 1k5vA1 THR 96 HB 0.26 -0.05 0.07 -0.04 4.32 4.57 1k5vA1 THR 96 HG23 0.01 0.02 -0.17 -0.04 1.22 1.05 1k5vA1 TYR 97 H 0.43 0.27 0.12 -0.55 8.29 8.56 1k5vA1 TYR 97 HA 0.17 0.33 0.82 -0.75 4.56 5.12 1k5vA1 TYR 97 HB2 -0.13 -0.04 0.12 -0.04 3.06 2.97 1k5vA1 TYR 97 HB3 -0.14 0.01 -0.08 -0.04 2.98 2.72 1k5vA1 TYR 97 HD2 -0.00 0.02 -0.24 -0.04 7.15 6.88 1k5vA1 TYR 97 HE2 0.06 0.03 -0.19 -0.04 6.85 6.70 1k5vA1 ILE 98 H 0.16 0.44 0.14 -0.55 8.25 8.45 1k5vA1 ILE 98 HA -0.18 0.12 0.71 -0.75 4.18 4.07 1k5vA1 ILE 98 HB -0.52 -0.02 -0.04 -0.04 1.89 1.27 1k5vA1 ILE 98 HG12 -0.18 0.13 -0.27 -0.04 1.49 1.13 1k5vA1 ILE 98 HG13 -0.51 0.07 -0.18 -0.04 1.21 0.55 1k5vA1 ILE 98 HG23 -0.03 0.04 -0.04 -0.04 0.93 0.86 1k5vA1 ILE 98 HD13 -0.40 0.01 -0.03 -0.04 0.88 0.41 1k5vA1 SER 99 H 0.11 1.05 0.31 -0.55 8.46 9.38 1k5vA1 SER 99 HA 0.05 0.14 0.46 -0.75 4.49 4.38 1k5vA1 SER 99 HB2 0.36 0.08 0.04 -0.04 3.95 4.38 1k5vA1 SER 99 HB3 0.27 0.02 0.08 -0.04 3.93 4.26 1k5vA1 LYS 100 H -0.27 0.67 0.34 -0.55 8.42 8.61 1k5vA1 LYS 100 HA -0.10 0.07 0.36 -0.75 4.32 3.90 1k5vA1 LYS 100 HB2 -0.13 -0.01 -0.13 -0.04 1.87 1.57 1k5vA1 LYS 100 HB3 -0.20 0.07 0.05 -0.04 1.79 1.66 1k5vA1 LYS 100 HG2 -0.12 -0.01 -0.28 -0.04 1.46 1.01 1k5vA1 LYS 100 HG3 -0.10 -0.01 0.01 -0.04 1.46 1.32 1k5vA1 LYS 100 HD2 -0.10 0.02 -0.08 -0.04 1.69 1.50 1k5vA1 LYS 100 HD3 -0.13 -0.02 -0.05 -0.04 1.68 1.44 1k5vA1 LYS 100 HE2 -0.08 -0.01 -0.05 -0.04 2.99 2.80 1k5vA1 LYS 100 HE3 -0.07 0.01 -0.04 -0.04 2.99 2.85 1k5vA1 LYS 101 H -0.17 0.19 -0.05 -0.55 8.42 7.84 1k5vA1 LYS 101 HA -0.21 0.10 0.47 -0.75 4.32 3.93 1k5vA1 LYS 101 HB2 -0.18 0.02 0.02 -0.04 1.87 1.70 1k5vA1 LYS 101 HB3 -0.16 0.04 0.05 -0.04 1.79 1.67 1k5vA1 LYS 101 HG2 -1.14 0.02 -0.30 -0.04 1.46 -0.00 1k5vA1 LYS 101 HG3 -0.37 -0.00 0.03 -0.04 1.46 1.08 1k5vA1 LYS 101 HD2 -0.09 -0.06 -0.10 -0.04 1.69 1.39 1k5vA1 LYS 101 HD3 -0.02 0.03 -0.07 -0.04 1.68 1.59 1k5vA1 LYS 101 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1k5vA1 LYS 101 HE3 -0.12 0.02 -0.03 -0.04 2.99 2.81 1k5vA1 HIS 102 H -0.01 0.13 -0.40 -0.55 8.41 7.59 1k5vA1 HIS 102 HA -0.24 0.21 0.87 -0.75 4.63 4.72 1k5vA1 HIS 102 HB2 0.06 0.02 0.05 -0.04 3.26 3.35 1k5vA1 HIS 102 HB3 -0.86 -0.02 0.13 -0.04 3.20 2.41 1k5vA1 HIS 102 HD2 0.25 0.01 -0.13 -0.04 6.97 7.07 1k5vA1 HIS 102 HE1 0.09 -0.01 -0.01 -0.04 7.75 7.77 1k5vA1 ALA 103 H -0.12 0.37 -0.37 -0.55 8.40 7.73 1k5vA1 ALA 103 HA -0.13 0.03 0.38 -0.75 4.34 3.87 1k5vA1 ALA 103 HB3 -0.10 0.03 0.05 -0.04 1.41 1.34 1k5vA1 GLU 104 H -0.15 0.12 -0.29 -0.55 8.60 7.74 1k5vA1 GLU 104 HA -0.10 0.11 0.42 -0.75 4.29 3.96 1k5vA1 GLU 104 HB2 -0.09 0.03 0.07 -0.04 2.09 2.05 1k5vA1 GLU 104 HB3 -0.11 -0.01 0.06 -0.04 1.99 1.90 1k5vA1 GLU 104 HG2 -0.16 0.06 -0.26 -0.04 2.34 1.94 1k5vA1 GLU 104 HG3 -0.11 0.01 -0.03 -0.04 2.34 2.16 1k5vA1 LYS 105 H -0.30 0.20 -0.36 -0.55 8.42 7.40 1k5vA1 LYS 105 HA -0.19 0.15 0.59 -0.75 4.32 4.11 1k5vA1 LYS 105 HB2 -1.39 0.01 -0.03 -0.04 1.87 0.41 1k5vA1 LYS 105 HB3 -0.57 0.02 0.09 -0.04 1.79 1.29 1k5vA1 LYS 105 HG2 -0.39 0.02 -0.02 -0.04 1.46 1.02 1k5vA1 LYS 105 HG3 -0.43 -0.13 -0.03 -0.04 1.46 0.84 1k5vA1 LYS 105 HD2 -2.55 0.00 -0.00 -0.04 1.69 -0.89 1k5vA1 LYS 105 HD3 -0.98 0.02 -0.00 -0.04 1.68 0.67 1k5vA1 LYS 105 HE2 -0.30 -0.07 0.05 -0.04 2.99 2.63 1k5vA1 LYS 105 HE3 0.12 -0.01 0.01 -0.04 2.99 3.07 1k5vA1 GLY 106 H -0.15 0.35 -0.47 -0.55 8.43 7.62 1k5vA1 GLY 106 HA2 -0.13 0.00 0.23 -0.51 4.01 3.61 1k5vA1 GLY 106 HA3 0.07 0.07 0.37 -0.51 4.01 4.00 1k5vA1 TRP 107 H 0.07 0.21 -0.17 -0.55 7.97 7.53 1k5vA1 TRP 107 HA 0.07 0.23 0.58 -0.75 4.62 4.75 1k5vA1 TRP 107 HB2 0.04 -0.04 0.07 -0.04 3.23 3.26 1k5vA1 TRP 107 HB3 0.05 -0.01 -0.03 -0.04 3.23 3.20 1k5vA1 TRP 107 HD1 0.05 0.26 -0.65 -0.04 7.22 6.84 1k5vA1 TRP 107 HE1 0.02 0.06 -0.14 -0.04 10.20 10.11 1k5vA1 TRP 107 HE3 -0.47 -0.04 -0.06 -0.04 7.59 6.98 1k5vA1 TRP 107 HZ2 -0.04 0.02 -0.04 -0.04 7.44 7.34 1k5vA1 TRP 107 HZ3 -0.88 -0.01 -0.15 -0.04 7.13 6.05 1k5vA1 TRP 107 HH2 -0.14 0.16 -0.07 -0.04 7.19 7.09 1k5vA1 PHE 108 H 0.44 0.29 0.14 -0.55 8.34 8.65 1k5vA1 PHE 108 HA 0.24 0.13 0.99 -0.75 4.62 5.23 1k5vA1 PHE 108 HB2 0.15 -0.05 -0.12 -0.04 3.15 3.09 1k5vA1 PHE 108 HB3 0.18 0.15 -0.07 -0.04 3.06 3.28 1k5vA1 PHE 108 HD2 0.17 0.09 -0.28 -0.04 7.28 7.22 1k5vA1 PHE 108 HE2 0.12 0.00 -0.11 -0.04 7.38 7.35 1k5vA1 PHE 108 HZ 0.15 0.01 -0.07 -0.04 7.32 7.36 1k5vA1 VAL 109 H 0.32 0.60 0.28 -0.55 8.24 8.89 1k5vA1 VAL 109 HA 0.06 0.07 0.50 -0.75 4.13 4.00 1k5vA1 VAL 109 HB -0.08 -0.02 0.14 -0.04 2.12 2.11 1k5vA1 VAL 109 HG13 -0.31 -0.01 -0.16 -0.04 0.97 0.45 1k5vA1 VAL 109 HG23 -0.55 0.02 -0.09 -0.04 0.95 0.29 1k5vA1 GLY 110 H 0.11 0.24 0.18 -0.55 8.43 8.41 1k5vA1 GLY 110 HA2 0.37 0.31 0.59 -0.51 4.01 4.77 1k5vA1 GLY 110 HA3 0.15 -0.05 0.05 -0.51 4.01 3.65 1k5vA1 LEU 111 H 0.02 0.57 0.26 -0.55 8.37 8.67 1k5vA1 LEU 111 HA -0.01 0.17 0.96 -0.75 4.35 4.72 1k5vA1 LEU 111 HB2 -0.11 -0.06 0.00 -0.04 1.64 1.43 1k5vA1 LEU 111 HB3 -0.13 0.04 -0.12 -0.04 1.64 1.39 1k5vA1 LEU 111 HG 0.29 -0.06 -0.40 -0.04 1.64 1.44 1k5vA1 LEU 111 HD13 0.09 -0.01 -0.27 -0.04 0.93 0.70 1k5vA1 LEU 111 HD23 0.01 0.09 -0.23 -0.04 0.89 0.72 1k5vA1 LYS 112 H -0.09 0.90 0.11 -0.55 8.42 8.79 1k5vA1 LYS 112 HA -0.06 0.15 0.65 -0.75 4.32 4.30 1k5vA1 LYS 112 HB2 -0.07 -0.13 -0.03 -0.04 1.87 1.60 1k5vA1 LYS 112 HB3 -0.05 -0.07 0.12 -0.04 1.79 1.75 1k5vA1 LYS 112 HG2 -0.04 -0.02 -0.21 -0.04 1.46 1.16 1k5vA1 LYS 112 HG3 -0.05 0.20 -0.33 -0.04 1.46 1.24 1k5vA1 LYS 112 HD2 -0.03 -0.01 -0.03 -0.04 1.69 1.57 1k5vA1 LYS 112 HD3 -0.03 0.04 -0.10 -0.04 1.68 1.54 1k5vA1 LYS 112 HE2 -0.04 0.03 -0.12 -0.04 2.99 2.82 1k5vA1 LYS 112 HE3 -0.04 -0.10 -0.04 -0.04 2.99 2.77 1k5vA1 LYS 113 H -0.05 0.18 0.11 -0.55 8.42 8.11 1k5vA1 LYS 113 HA -0.00 0.09 0.24 -0.75 4.32 3.89 1k5vA1 LYS 113 HB2 -0.02 -0.04 0.08 -0.04 1.87 1.86 1k5vA1 LYS 113 HB3 -0.00 0.08 0.04 -0.04 1.79 1.87 1k5vA1 LYS 113 HG2 -0.04 0.10 -0.09 -0.04 1.46 1.38 1k5vA1 LYS 113 HG3 -0.04 -0.07 0.05 -0.04 1.46 1.37 1k5vA1 LYS 113 HD2 -0.03 -0.03 0.03 -0.04 1.69 1.62 1k5vA1 LYS 113 HD3 -0.02 0.02 0.02 -0.04 1.68 1.66 1k5vA1 LYS 113 HE2 -0.05 -0.06 0.03 -0.04 2.99 2.87 1k5vA1 LYS 113 HE3 -0.03 -0.01 0.03 -0.04 2.99 2.93 1k5vA1 ASN 114 H -0.06 -0.00 -0.39 -0.55 8.53 7.53 1k5vA1 ASN 114 HA 0.03 0.29 0.78 -0.75 4.76 5.11 1k5vA1 ASN 114 HB2 -0.02 0.05 0.18 -0.04 2.88 3.05 1k5vA1 ASN 114 HB3 -0.01 0.03 0.02 -0.04 2.79 2.79 1k5vA1 ASN 114 HD21 -0.03 0.03 -0.01 -0.04 7.03 6.98 1k5vA1 ASN 114 HD22 -0.02 0.04 0.01 -0.04 7.74 7.73 1k5vA1 GLY 115 H -0.45 0.56 -0.50 -0.55 8.43 7.50 1k5vA1 GLY 115 HA2 -1.09 -0.02 0.23 -0.51 4.01 2.62 1k5vA1 GLY 115 HA3 -0.54 0.19 0.51 -0.51 4.01 3.66 1k5vA1 SER 116 H -0.14 0.02 -0.72 -0.55 8.46 7.07 1k5vA1 SER 116 HA -0.06 0.07 0.46 -0.75 4.49 4.21 1k5vA1 SER 116 HB2 -0.06 -0.10 -0.06 -0.04 3.95 3.69 1k5vA1 SER 116 HB3 -0.04 0.09 0.06 -0.04 3.93 4.00 1k5vA1 CYS 117 H -0.03 0.16 0.27 -0.55 8.50 8.35 1k5vA1 CYS 117 HA -0.02 0.14 0.88 -0.75 4.58 4.83 1k5vA1 CYS 117 HB2 0.01 0.11 0.22 -0.04 2.97 3.27 1k5vA1 CYS 117 HB3 -0.00 0.02 0.07 -0.04 2.97 3.01 1k5vA1 LYS 118 H 0.01 0.59 0.17 -0.55 8.42 8.64 1k5vA1 LYS 118 HA -0.02 0.04 0.52 -0.75 4.32 4.10 1k5vA1 LYS 118 HB2 0.01 -0.08 -0.36 -0.04 1.87 1.39 1k5vA1 LYS 118 HB3 0.03 0.06 -0.22 -0.04 1.79 1.62 1k5vA1 LYS 118 HG2 0.01 0.13 -0.22 -0.04 1.46 1.35 1k5vA1 LYS 118 HG3 -0.01 -0.06 -0.02 -0.04 1.46 1.33 1k5vA1 LYS 118 HD2 -0.01 -0.07 -0.27 -0.04 1.69 1.30 1k5vA1 LYS 118 HD3 0.01 -0.05 -0.20 -0.04 1.68 1.40 1k5vA1 LYS 118 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.88 1k5vA1 LYS 118 HE3 -0.01 -0.09 -0.04 -0.04 2.99 2.80 1k5vA1 ARG 119 H -0.05 0.09 0.12 -0.55 8.46 8.06 1k5vA1 ARG 119 HA -0.13 0.26 0.85 -0.75 4.34 4.56 1k5vA1 ARG 119 HB2 -0.11 -0.06 0.05 -0.04 1.90 1.75 1k5vA1 ARG 119 HB3 -0.22 0.05 0.01 -0.04 1.80 1.60 1k5vA1 ARG 119 HG2 -0.09 0.02 -0.09 -0.04 1.67 1.47 1k5vA1 ARG 119 HG3 -0.07 -0.00 -0.06 -0.04 1.67 1.50 1k5vA1 ARG 119 HD2 -0.11 0.04 -0.06 -0.04 3.22 3.05 1k5vA1 ARG 119 HD3 -0.06 -0.02 -0.05 -0.04 3.22 3.05 1k5vA1 GLY 120 H -0.45 0.69 0.33 -0.55 8.43 8.46 1k5vA1 GLY 120 HA2 -0.25 0.05 0.39 -0.51 4.01 3.69 1k5vA1 GLY 120 HA3 -1.39 0.00 0.41 -0.51 4.01 2.53 1k5vA1 PRO 121 HA 0.36 0.15 0.34 -0.51 4.44 4.78 1k5vA1 PRO 121 HB2 0.03 0.01 -0.06 -0.04 2.28 2.22 1k5vA1 PRO 121 HB3 0.24 0.03 0.10 -0.04 2.02 2.35 1k5vA1 PRO 121 HG2 -0.19 0.04 0.04 -0.04 2.03 1.88 1k5vA1 PRO 121 HG3 -0.03 0.05 0.04 -0.04 2.03 2.05 1k5vA1 PRO 121 HD2 -0.65 0.01 0.05 -0.04 3.68 3.04 1k5vA1 PRO 121 HD3 -2.10 0.07 0.14 -0.04 3.65 1.72 1k5vA1 ARG 122 H -0.07 0.35 -0.70 -0.55 8.46 7.48 1k5vA1 ARG 122 HA 0.06 0.15 0.80 -0.75 4.34 4.59 1k5vA1 ARG 122 HB2 -0.01 0.01 0.01 -0.04 1.90 1.88 1k5vA1 ARG 122 HB3 0.01 -0.06 0.12 -0.04 1.80 1.83 1k5vA1 ARG 122 HG2 -0.06 -0.04 -0.10 -0.04 1.67 1.43 1k5vA1 ARG 122 HG3 -0.03 -0.09 0.01 -0.04 1.67 1.52 1k5vA1 ARG 122 HD2 0.00 0.04 -0.22 -0.04 3.22 3.00 1k5vA1 ARG 122 HD3 -0.01 -0.03 -0.05 -0.04 3.22 3.08 1k5vA1 THR 123 H 0.10 0.78 0.09 -0.55 8.28 8.71 1k5vA1 THR 123 HA 0.12 0.01 0.80 -0.75 4.39 4.57 1k5vA1 THR 123 HB 0.26 -0.13 -0.02 -0.04 4.32 4.38 1k5vA1 THR 123 HG23 0.10 0.12 -0.20 -0.04 1.22 1.20 1k5vA1 HIS 124 H 0.11 0.10 0.15 -0.55 8.41 8.22 1k5vA1 HIS 124 HA 0.24 0.21 0.71 -0.75 4.63 5.04 1k5vA1 HIS 124 HB2 0.09 0.13 -0.34 -0.04 3.26 3.11 1k5vA1 HIS 124 HB3 0.03 -0.09 -0.09 -0.04 3.20 3.01 1k5vA1 HIS 124 HD2 0.12 0.08 0.03 -0.04 6.97 7.16 1k5vA1 HIS 124 HE1 0.12 -0.03 0.02 -0.04 7.75 7.82 1k5vA1 TYR 125 H -0.24 0.21 0.12 -0.55 8.29 7.82 1k5vA1 TYR 125 HA -0.47 -0.02 0.40 -0.75 4.56 3.73 1k5vA1 TYR 125 HB2 0.05 0.04 0.11 -0.04 3.06 3.21 1k5vA1 TYR 125 HB3 -0.06 0.03 0.12 -0.04 2.98 3.02 1k5vA1 TYR 125 HD2 -0.04 -0.00 -0.07 -0.04 7.15 7.00 1k5vA1 TYR 125 HE2 0.02 0.00 -0.07 -0.04 6.85 6.77 1k5vA1 GLY 126 H -0.64 0.12 0.19 -0.55 8.43 7.56 1k5vA1 GLY 126 HA2 -0.43 -0.01 0.30 -0.51 4.01 3.36 1k5vA1 GLY 126 HA3 -0.18 0.19 0.76 -0.51 4.01 4.27 1k5vA1 GLN 127 H -0.16 0.50 0.08 -0.55 8.47 8.35 1k5vA1 GLN 127 HA -0.09 0.14 0.57 -0.75 4.36 4.22 1k5vA1 GLN 127 HB2 -0.08 -0.04 0.14 -0.04 2.15 2.13 1k5vA1 GLN 127 HB3 -0.06 -0.18 0.13 -0.04 2.02 1.86 1k5vA1 GLN 127 HG2 -0.02 0.01 0.03 -0.04 2.40 2.37 1k5vA1 GLN 127 HG3 0.02 0.17 0.00 -0.04 2.39 2.55 1k5vA1 GLN 127 HE21 0.06 0.44 0.10 -0.04 6.97 7.54 1k5vA1 GLN 127 HE22 0.03 -0.03 -0.01 -0.04 7.69 7.64 1k5vA1 LYS 128 H -0.10 0.19 0.21 -0.55 8.42 8.16 1k5vA1 LYS 128 HA -0.17 0.15 0.45 -0.75 4.32 3.99 1k5vA1 LYS 128 HB2 -0.11 -0.02 0.13 -0.04 1.87 1.83 1k5vA1 LYS 128 HB3 -0.15 0.02 -0.05 -0.04 1.79 1.57 1k5vA1 LYS 128 HG2 -0.16 0.01 0.01 -0.04 1.46 1.28 1k5vA1 LYS 128 HG3 -0.12 0.02 0.05 -0.04 1.46 1.37 1k5vA1 LYS 128 HD2 -0.09 0.00 0.03 -0.04 1.69 1.59 1k5vA1 LYS 128 HD3 -0.12 0.07 -0.01 -0.04 1.68 1.59 1k5vA1 LYS 128 HE2 -0.08 -0.02 0.03 -0.04 2.99 2.88 1k5vA1 LYS 128 HE3 -0.07 0.01 0.02 -0.04 2.99 2.91 1k5vA1 ALA 129 H -0.10 0.03 -0.18 -0.55 8.40 7.61 1k5vA1 ALA 129 HA -0.15 0.10 0.49 -0.75 4.34 4.03 1k5vA1 ALA 129 HB3 -0.04 -0.02 0.04 -0.04 1.41 1.35 1k5vA1 ILE 130 H -0.10 0.20 -0.41 -0.55 8.25 7.39 1k5vA1 ILE 130 HA 0.24 0.34 0.93 -0.75 4.18 4.94 1k5vA1 ILE 130 HB 0.00 -0.05 0.14 -0.04 1.89 1.95 1k5vA1 ILE 130 HG12 -0.22 -0.02 0.04 -0.04 1.49 1.24 1k5vA1 ILE 130 HG13 -0.19 0.11 -0.22 -0.04 1.21 0.87 1k5vA1 ILE 130 HG23 0.01 -0.00 -0.21 -0.04 0.93 0.68 1k5vA1 ILE 130 HD13 -0.82 -0.11 -0.08 -0.04 0.88 -0.17 1k5vA1 LEU 131 H -0.17 0.28 -0.33 -0.55 8.37 7.61 1k5vA1 LEU 131 HA 0.18 0.35 0.97 -0.75 4.35 5.09 1k5vA1 LEU 131 HB2 -0.20 -0.02 0.14 -0.04 1.64 1.51 1k5vA1 LEU 131 HB3 0.01 -0.04 -0.06 -0.04 1.64 1.51 1k5vA1 LEU 131 HG -0.13 0.02 -0.18 -0.04 1.64 1.30 1k5vA1 LEU 131 HD13 -0.21 -0.02 -0.08 -0.04 0.93 0.57 1k5vA1 LEU 131 HD23 -0.03 0.01 -0.21 -0.04 0.89 0.62 1k5vA1 PHE 132 H 0.50 0.75 0.36 -0.55 8.34 9.40 1k5vA1 PHE 132 HA 0.26 0.34 0.93 -0.75 4.62 5.40 1k5vA1 PHE 132 HB2 0.37 0.02 -0.06 -0.04 3.15 3.44 1k5vA1 PHE 132 HB3 0.17 -0.07 -0.27 -0.04 3.06 2.85 1k5vA1 PHE 132 HD2 0.15 0.08 -0.43 -0.04 7.28 7.04 1k5vA1 PHE 132 HE2 0.04 0.09 -0.19 -0.04 7.38 7.28 1k5vA1 PHE 132 HZ -0.01 -0.10 -0.29 -0.04 7.32 6.89 1k5vA1 LEU 133 H 0.25 0.63 0.27 -0.55 8.37 8.97 1k5vA1 LEU 133 HA -0.14 0.23 0.83 -0.75 4.35 4.52 1k5vA1 LEU 133 HB2 -1.59 -0.06 0.01 -0.04 1.64 -0.05 1k5vA1 LEU 133 HB3 -0.08 -0.04 0.16 -0.04 1.64 1.65 1k5vA1 LEU 133 HG -0.15 0.11 -0.29 -0.04 1.64 1.26 1k5vA1 LEU 133 HD13 -0.34 0.03 -0.08 -0.04 0.93 0.49 1k5vA1 LEU 133 HD23 -0.29 -0.02 -0.05 -0.04 0.89 0.48 1k5vA1 PRO 134 HA 0.12 0.27 0.72 -0.51 4.44 5.04 1k5vA1 PRO 134 HB2 0.07 0.03 0.02 -0.04 2.28 2.36 1k5vA1 PRO 134 HB3 0.10 -0.01 0.02 -0.04 2.02 2.09 1k5vA1 PRO 134 HG2 0.09 0.04 0.10 -0.04 2.03 2.22 1k5vA1 PRO 134 HG3 0.16 -0.01 0.02 -0.04 2.03 2.16 1k5vA1 PRO 134 HD2 0.03 0.21 0.31 -0.04 3.68 4.19 1k5vA1 PRO 134 HD3 0.15 0.27 0.20 -0.04 3.65 4.23 1k5vA1 LEU 135 H 0.09 0.59 0.48 -0.55 8.37 8.98 1k5vA1 LEU 135 HA 0.01 0.21 1.00 -0.75 4.35 4.82 1k5vA1 LEU 135 HB2 0.07 -0.06 0.07 -0.04 1.64 1.67 1k5vA1 LEU 135 HB3 0.01 0.04 0.10 -0.04 1.64 1.75 1k5vA1 LEU 135 HG 0.11 0.14 -0.19 -0.04 1.64 1.66 1k5vA1 LEU 135 HD13 0.13 -0.03 -0.05 -0.04 0.93 0.94 1k5vA1 LEU 135 HD23 -0.08 0.02 -0.10 -0.04 0.89 0.68 1k5vA1 PRO 136 HA -0.01 0.15 0.49 -0.51 4.44 4.57 1k5vA1 PRO 136 HB2 -0.02 0.11 -0.04 -0.04 2.28 2.29 1k5vA1 PRO 136 HB3 -0.01 0.01 0.12 -0.04 2.02 2.10 1k5vA1 PRO 136 HG2 -0.02 0.01 0.08 -0.04 2.03 2.06 1k5vA1 PRO 136 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 1k5vA1 PRO 136 HD2 -0.01 0.07 0.25 -0.04 3.68 3.94 1k5vA1 PRO 136 HD3 -0.00 0.19 0.19 -0.04 3.65 3.99 1k5vA1 VAL 137 H -0.02 0.15 0.06 -0.55 8.24 7.88 1k5vA1 VAL 137 HA -0.07 0.27 0.67 -0.75 4.13 4.25 1k5vA1 VAL 137 HB -0.04 0.02 0.00 -0.04 2.12 2.06 1k5vA1 VAL 137 HG13 -0.07 -0.00 -0.03 -0.04 0.97 0.83 1k5vA1 VAL 137 HG23 -0.04 0.05 -0.37 -0.04 0.95 0.54