============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TRP 28 1.040 0.817 6.468 3.247 -99.200 -91.000 TRP6 28 1.020 -0.522 4.790 2.267 -99.200 -91.000 HIS 37 0.900 -2.678 10.154 -7.847 -99.200 -91.000 TYR 38 0.840 -0.274 9.771 -0.138 -99.200 -91.000 TRP 39 1.040 -0.211 3.644 -9.005 -99.200 -91.000 TRP6 39 1.020 -2.425 3.720 -9.816 -99.200 -91.000 TYR 42 0.840 -3.950 -5.429 -4.229 -99.200 -91.000 HIS 62 0.900 -6.109 6.041 7.265 -99.200 -91.000 TYR 74 0.840 -1.790 -10.568 0.164 -99.200 -91.000 TYR 82 0.840 4.951 14.462 -3.961 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ekjA14 GLY 1 HA2 -0.00 -0.06 0.16 -0.51 4.01 3.60 2ekjA14 GLY 1 HA3 0.00 -0.00 0.13 -0.51 4.01 3.63 2ekjA14 SER 2 H -0.00 0.09 0.10 -0.55 8.46 8.11 2ekjA14 SER 2 HA -0.00 0.18 0.86 -0.75 4.49 4.77 2ekjA14 SER 2 HB2 -0.00 -0.03 0.04 -0.04 3.95 3.91 2ekjA14 SER 2 HB3 -0.00 0.01 0.04 -0.04 3.93 3.94 2ekjA14 SER 3 H -0.00 0.21 0.21 -0.55 8.46 8.34 2ekjA14 SER 3 HA 0.00 0.18 0.89 -0.75 4.49 4.81 2ekjA14 SER 3 HB2 0.00 -0.01 0.08 -0.04 3.95 3.98 2ekjA14 SER 3 HB3 0.00 0.08 -0.12 -0.04 3.93 3.85 2ekjA14 GLY 4 H -0.00 0.29 0.21 -0.55 8.43 8.38 2ekjA14 GLY 4 HA2 -0.00 0.08 0.29 -0.51 4.01 3.87 2ekjA14 GLY 4 HA3 -0.01 0.10 0.70 -0.51 4.01 4.29 2ekjA14 SER 5 H -0.01 0.19 0.05 -0.55 8.46 8.15 2ekjA14 SER 5 HA -0.02 0.26 0.84 -0.75 4.49 4.82 2ekjA14 SER 5 HB2 -0.01 -0.01 0.09 -0.04 3.95 3.99 2ekjA14 SER 5 HB3 -0.01 0.05 0.15 -0.04 3.93 4.07 2ekjA14 SER 6 H -0.03 0.11 -0.31 -0.55 8.46 7.70 2ekjA14 SER 6 HA -0.03 0.09 0.39 -0.75 4.49 4.19 2ekjA14 SER 6 HB2 -0.04 0.03 -0.03 -0.04 3.95 3.87 2ekjA14 SER 6 HB3 -0.03 0.02 0.01 -0.04 3.93 3.90 2ekjA14 GLY 7 H -0.07 0.09 -0.18 -0.55 8.43 7.72 2ekjA14 GLY 7 HA2 -0.09 0.13 0.32 -0.51 4.01 3.86 2ekjA14 GLY 7 HA3 -0.13 0.03 0.30 -0.51 4.01 3.70 2ekjA14 ARG 8 H -0.19 0.07 0.04 -0.55 8.46 7.82 2ekjA14 ARG 8 HA -1.01 0.02 0.39 -0.75 4.34 2.98 2ekjA14 ARG 8 HB2 -0.04 -0.03 0.06 -0.04 1.90 1.85 2ekjA14 ARG 8 HB3 0.13 0.08 -0.05 -0.04 1.80 1.92 2ekjA14 ARG 8 HG2 -0.30 0.02 0.01 -0.04 1.67 1.37 2ekjA14 ARG 8 HG3 -0.21 -0.13 0.03 -0.04 1.67 1.32 2ekjA14 ARG 8 HD2 0.12 0.14 -0.43 -0.04 3.22 3.01 2ekjA14 ARG 8 HD3 0.04 -0.16 -0.06 -0.04 3.22 3.00 2ekjA14 SER 9 H -0.07 0.13 0.23 -0.55 8.46 8.19 2ekjA14 SER 9 HA 0.04 0.21 0.99 -0.75 4.49 4.98 2ekjA14 SER 9 HB2 0.01 0.03 0.02 -0.04 3.95 3.96 2ekjA14 SER 9 HB3 0.09 -0.11 0.19 -0.04 3.93 4.07 2ekjA14 PRO 10 HA 0.07 -0.00 0.45 -0.51 4.44 4.45 2ekjA14 PRO 10 HB2 0.00 0.14 -0.09 -0.04 2.28 2.30 2ekjA14 PRO 10 HB3 0.03 0.09 0.01 -0.04 2.02 2.10 2ekjA14 PRO 10 HG2 0.03 0.03 -0.02 -0.04 2.03 2.03 2ekjA14 PRO 10 HG3 0.03 -0.02 0.03 -0.04 2.03 2.03 2ekjA14 PRO 10 HD2 0.04 0.08 0.25 -0.04 3.68 4.02 2ekjA14 PRO 10 HD3 0.05 0.12 0.18 -0.04 3.65 3.96 2ekjA14 PRO 11 HA 0.04 0.21 0.46 -0.51 4.44 4.64 2ekjA14 PRO 11 HB2 -0.37 0.04 -0.11 -0.04 2.28 1.80 2ekjA14 PRO 11 HB3 -0.61 0.05 -0.05 -0.04 2.02 1.37 2ekjA14 PRO 11 HG2 -0.27 0.05 0.05 -0.04 2.03 1.82 2ekjA14 PRO 11 HG3 -0.54 -0.04 -0.23 -0.04 2.03 1.18 2ekjA14 PRO 11 HD2 -0.07 0.17 0.19 -0.04 3.68 3.93 2ekjA14 PRO 11 HD3 -0.06 -0.00 0.14 -0.04 3.65 3.69 2ekjA14 SER 12 H 0.10 0.31 0.25 -0.55 8.46 8.57 2ekjA14 SER 12 HA 0.04 0.19 0.89 -0.75 4.49 4.86 2ekjA14 SER 12 HB2 0.06 0.03 0.05 -0.04 3.95 4.06 2ekjA14 SER 12 HB3 0.04 -0.12 0.15 -0.04 3.93 3.97 2ekjA14 ASN 13 H 0.05 0.13 0.15 -0.55 8.53 8.32 2ekjA14 ASN 13 HA 0.05 0.04 0.32 -0.75 4.76 4.41 2ekjA14 ASN 13 HB2 0.08 0.12 -0.13 -0.04 2.88 2.90 2ekjA14 ASN 13 HB3 0.05 0.02 0.17 -0.04 2.79 2.98 2ekjA14 ASN 13 HD21 0.06 -0.03 -0.25 -0.04 7.03 6.77 2ekjA14 ASN 13 HD22 0.04 0.02 -0.04 -0.04 7.74 7.71 2ekjA14 LEU 14 H 0.07 -0.01 -0.13 -0.55 8.37 7.76 2ekjA14 LEU 14 HA 0.17 0.25 0.43 -0.75 4.35 4.45 2ekjA14 LEU 14 HB2 0.06 -0.07 0.09 -0.04 1.64 1.67 2ekjA14 LEU 14 HB3 0.08 -0.03 -0.10 -0.04 1.64 1.54 2ekjA14 LEU 14 HG 0.05 0.02 -0.14 -0.04 1.64 1.53 2ekjA14 LEU 14 HD13 0.00 0.02 -0.15 -0.04 0.93 0.76 2ekjA14 LEU 14 HD23 0.16 0.01 -0.08 -0.04 0.89 0.94 2ekjA14 ALA 15 H 0.12 0.45 0.20 -0.55 8.40 8.61 2ekjA14 ALA 15 HA 0.04 0.12 0.84 -0.75 4.34 4.59 2ekjA14 ALA 15 HB3 0.01 0.01 -0.03 -0.04 1.41 1.36 2ekjA14 LEU 16 H 0.04 0.18 0.02 -0.55 8.37 8.06 2ekjA14 LEU 16 HA 0.03 0.19 0.89 -0.75 4.35 4.71 2ekjA14 LEU 16 HB2 0.04 -0.02 0.06 -0.04 1.64 1.68 2ekjA14 LEU 16 HB3 0.02 0.00 -0.01 -0.04 1.64 1.62 2ekjA14 LEU 16 HG 0.05 0.06 -0.06 -0.04 1.64 1.65 2ekjA14 LEU 16 HD13 0.08 0.00 -0.20 -0.04 0.93 0.77 2ekjA14 LEU 16 HD23 0.07 0.01 -0.13 -0.04 0.89 0.79 2ekjA14 ALA 17 H -0.01 0.63 0.33 -0.55 8.40 8.80 2ekjA14 ALA 17 HA -0.02 0.15 0.94 -0.75 4.34 4.66 2ekjA14 ALA 17 HB3 -0.03 -0.02 -0.06 -0.04 1.41 1.26 2ekjA14 SER 18 H -0.02 0.27 0.14 -0.55 8.46 8.29 2ekjA14 SER 18 HA -0.05 -0.12 1.07 -0.75 4.49 4.63 2ekjA14 SER 18 HB2 -0.06 0.16 0.18 -0.04 3.95 4.19 2ekjA14 SER 18 HB3 -0.04 0.11 -0.02 -0.04 3.93 3.94 2ekjA14 GLU 19 H -0.05 0.08 0.16 -0.55 8.60 8.24 2ekjA14 GLU 19 HA -0.03 0.24 0.83 -0.75 4.29 4.57 2ekjA14 GLU 19 HB2 -0.04 -0.02 -0.04 -0.04 2.09 1.96 2ekjA14 GLU 19 HB3 -0.03 0.02 0.06 -0.04 1.99 2.00 2ekjA14 GLU 19 HG2 -0.04 0.03 -0.30 -0.04 2.34 2.00 2ekjA14 GLU 19 HG3 -0.04 -0.02 -0.04 -0.04 2.34 2.19 2ekjA14 THR 20 H -0.05 0.10 0.12 -0.55 8.28 7.90 2ekjA14 THR 20 HA -0.03 0.28 0.80 -0.75 4.39 4.69 2ekjA14 THR 20 HB -0.03 0.13 -0.02 -0.04 4.32 4.36 2ekjA14 THR 20 HG23 -0.05 -0.04 -0.08 -0.04 1.22 1.01 2ekjA14 PRO 21 HA -0.03 0.09 0.42 -0.51 4.44 4.41 2ekjA14 PRO 21 HB2 -0.01 0.01 -0.02 -0.04 2.28 2.23 2ekjA14 PRO 21 HB3 -0.01 0.15 -0.01 -0.04 2.02 2.11 2ekjA14 PRO 21 HG2 -0.01 0.01 -0.02 -0.04 2.03 1.97 2ekjA14 PRO 21 HG3 -0.01 0.08 0.01 -0.04 2.03 2.08 2ekjA14 PRO 21 HD2 -0.02 0.06 0.22 -0.04 3.68 3.90 2ekjA14 PRO 21 HD3 -0.02 0.20 0.13 -0.04 3.65 3.92 2ekjA14 ASP 22 H -0.04 -0.08 -0.63 -0.55 8.40 7.11 2ekjA14 ASP 22 HA -0.04 0.62 0.96 -0.75 4.63 5.42 2ekjA14 ASP 22 HB2 -0.03 -0.04 -0.01 -0.04 2.71 2.58 2ekjA14 ASP 22 HB3 -0.03 -0.01 0.16 -0.04 2.70 2.79 2ekjA14 SER 23 H -0.08 0.39 -0.13 -0.55 8.46 8.10 2ekjA14 SER 23 HA -0.15 0.40 0.63 -0.75 4.49 4.62 2ekjA14 SER 23 HB2 -0.07 -0.06 -0.33 -0.04 3.95 3.45 2ekjA14 SER 23 HB3 -0.07 -0.07 -0.14 -0.04 3.93 3.61 2ekjA14 LEU 24 H -0.15 0.21 0.09 -0.55 8.37 7.97 2ekjA14 LEU 24 HA -0.11 0.01 0.87 -0.75 4.35 4.36 2ekjA14 LEU 24 HB2 -0.28 0.07 -0.22 -0.04 1.64 1.16 2ekjA14 LEU 24 HB3 -0.23 -0.03 0.04 -0.04 1.64 1.38 2ekjA14 LEU 24 HG -0.08 0.14 -0.28 -0.04 1.64 1.38 2ekjA14 LEU 24 HD13 -0.09 0.03 -0.17 -0.04 0.93 0.66 2ekjA14 LEU 24 HD23 -0.11 0.01 -0.10 -0.04 0.89 0.65 2ekjA14 GLN 25 H -0.06 0.36 0.46 -0.55 8.47 8.68 2ekjA14 GLN 25 HA -0.04 0.09 0.91 -0.75 4.36 4.56 2ekjA14 GLN 25 HB2 -0.05 -0.19 0.12 -0.04 2.15 1.98 2ekjA14 GLN 25 HB3 -0.05 0.04 0.13 -0.04 2.02 2.10 2ekjA14 GLN 25 HG2 -0.07 0.02 -0.08 -0.04 2.40 2.23 2ekjA14 GLN 25 HG3 -0.03 -0.00 -0.00 -0.04 2.39 2.31 2ekjA14 GLN 25 HE21 -0.04 -0.06 -0.07 -0.04 6.97 6.76 2ekjA14 GLN 25 HE22 -0.04 -0.00 -0.06 -0.04 7.69 7.54 2ekjA14 VAL 26 H -0.02 0.46 0.38 -0.55 8.24 8.51 2ekjA14 VAL 26 HA 0.03 0.24 1.01 -0.75 4.13 4.65 2ekjA14 VAL 26 HB 0.07 -0.01 -0.14 -0.04 2.12 2.00 2ekjA14 VAL 26 HG13 0.15 0.02 -0.00 -0.04 0.97 1.10 2ekjA14 VAL 26 HG23 0.29 0.00 -0.16 -0.04 0.95 1.04 2ekjA14 SER 27 H 0.04 0.40 0.32 -0.55 8.46 8.67 2ekjA14 SER 27 HA -0.68 0.21 1.06 -0.75 4.49 4.32 2ekjA14 SER 27 HB2 -0.21 -0.08 -0.09 -0.04 3.95 3.53 2ekjA14 SER 27 HB3 -0.13 -0.01 0.05 -0.04 3.93 3.81 2ekjA14 TRP 28 H -0.54 0.46 0.35 -0.55 7.97 7.69 2ekjA14 TRP 28 HA -0.03 0.20 0.38 -0.75 4.62 4.42 2ekjA14 TRP 28 HB2 -0.06 -0.04 -0.05 -0.04 3.23 3.05 2ekjA14 TRP 28 HB3 -0.05 0.07 -0.13 -0.04 3.23 3.07 2ekjA14 TRP 28 HD1 -0.24 0.00 -0.55 -0.04 7.22 6.40 2ekjA14 TRP 28 HE1 -1.46 0.02 -0.14 -0.04 10.20 8.58 2ekjA14 TRP 28 HE3 -0.05 0.11 -0.45 -0.04 7.59 7.15 2ekjA14 TRP 28 HZ2 -0.29 0.04 -0.24 -0.04 7.44 6.92 2ekjA14 TRP 28 HZ3 -0.04 -0.03 -0.28 -0.04 7.13 6.73 2ekjA14 TRP 28 HH2 -0.05 0.00 -0.29 -0.04 7.19 6.82 2ekjA14 THR 29 H 0.24 0.60 0.19 -0.55 8.28 8.76 2ekjA14 THR 29 HA 0.07 0.17 0.81 -0.75 4.39 4.69 2ekjA14 THR 29 HB 0.11 -0.12 0.09 -0.04 4.32 4.35 2ekjA14 THR 29 HG23 0.07 0.03 -0.12 -0.04 1.22 1.16 2ekjA14 PRO 30 HA 0.31 0.05 0.42 -0.51 4.44 4.71 2ekjA14 PRO 30 HB2 0.19 0.12 0.01 -0.04 2.28 2.57 2ekjA14 PRO 30 HB3 0.22 0.04 0.06 -0.04 2.02 2.30 2ekjA14 PRO 30 HG2 0.09 -0.01 0.16 -0.04 2.03 2.23 2ekjA14 PRO 30 HG3 0.06 0.01 0.12 -0.04 2.03 2.18 2ekjA14 PRO 30 HD2 0.06 -0.00 0.30 -0.04 3.68 4.00 2ekjA14 PRO 30 HD3 0.01 0.31 0.33 -0.04 3.65 4.25 2ekjA14 PRO 31 HA 0.12 0.06 0.37 -0.51 4.44 4.47 2ekjA14 PRO 31 HB2 0.16 -0.27 0.20 -0.04 2.28 2.33 2ekjA14 PRO 31 HB3 0.15 0.09 0.12 -0.04 2.02 2.34 2ekjA14 PRO 31 HG2 0.30 0.03 -0.05 -0.04 2.03 2.28 2ekjA14 PRO 31 HG3 0.32 0.27 0.10 -0.04 2.03 2.67 2ekjA14 PRO 31 HD2 0.41 0.08 0.15 -0.04 3.68 4.28 2ekjA14 PRO 31 HD3 0.27 0.20 0.16 -0.04 3.65 4.23 2ekjA14 LEU 32 H 0.08 0.01 0.18 -0.55 8.37 8.10 2ekjA14 LEU 32 HA 0.08 0.25 0.82 -0.75 4.35 4.73 2ekjA14 LEU 32 HB2 0.03 -0.01 0.03 -0.04 1.64 1.65 2ekjA14 LEU 32 HB3 0.04 0.03 0.04 -0.04 1.64 1.72 2ekjA14 LEU 32 HG 0.03 -0.11 0.19 -0.04 1.64 1.71 2ekjA14 LEU 32 HD13 -0.00 0.01 -0.14 -0.04 0.93 0.75 2ekjA14 LEU 32 HD23 0.02 0.01 0.02 -0.04 0.89 0.90 2ekjA14 GLY 33 H 0.04 -0.04 0.12 -0.55 8.43 8.01 2ekjA14 GLY 33 HA2 -0.00 0.01 0.33 -0.51 4.01 3.83 2ekjA14 GLY 33 HA3 -0.08 0.01 0.24 -0.51 4.01 3.67 2ekjA14 ARG 34 H 0.06 0.05 0.11 -0.55 8.46 8.12 2ekjA14 ARG 34 HA 0.09 0.19 0.46 -0.75 4.34 4.33 2ekjA14 ARG 34 HB2 0.05 0.02 0.15 -0.04 1.90 2.07 2ekjA14 ARG 34 HB3 0.08 -0.11 0.24 -0.04 1.80 1.96 2ekjA14 ARG 34 HG2 0.05 0.11 -0.05 -0.04 1.67 1.73 2ekjA14 ARG 34 HG3 0.04 -0.02 0.01 -0.04 1.67 1.66 2ekjA14 ARG 34 HD2 0.05 -0.10 0.02 -0.04 3.22 3.15 2ekjA14 ARG 34 HD3 0.04 0.02 -0.42 -0.04 3.22 2.82 2ekjA14 VAL 35 H 0.10 0.42 0.20 -0.55 8.24 8.41 2ekjA14 VAL 35 HA -0.33 0.09 0.69 -0.75 4.13 3.83 2ekjA14 VAL 35 HB -0.27 -0.05 -0.08 -0.04 2.12 1.68 2ekjA14 VAL 35 HG13 -0.09 0.00 0.03 -0.04 0.97 0.87 2ekjA14 VAL 35 HG23 -0.88 0.01 -0.15 -0.04 0.95 -0.10 2ekjA14 LEU 36 H -0.22 0.35 0.31 -0.55 8.37 8.26 2ekjA14 LEU 36 HA -0.03 0.02 0.40 -0.75 4.35 3.98 2ekjA14 LEU 36 HB2 -0.08 -0.08 0.12 -0.04 1.64 1.56 2ekjA14 LEU 36 HB3 0.10 -0.02 0.01 -0.04 1.64 1.69 2ekjA14 LEU 36 HG -0.03 0.00 0.04 -0.04 1.64 1.61 2ekjA14 LEU 36 HD13 0.02 -0.01 -0.21 -0.04 0.93 0.69 2ekjA14 LEU 36 HD23 0.02 0.00 -0.02 -0.04 0.89 0.85 2ekjA14 HIS 37 H -0.44 0.15 0.15 -0.55 8.41 7.73 2ekjA14 HIS 37 HA -0.12 0.15 0.90 -0.75 4.63 4.81 2ekjA14 HIS 37 HB2 0.08 0.03 0.14 -0.04 3.26 3.48 2ekjA14 HIS 37 HB3 0.01 0.00 -0.07 -0.04 3.20 3.10 2ekjA14 HIS 37 HD2 0.27 0.00 -0.26 -0.04 6.97 6.93 2ekjA14 HIS 37 HE1 -0.10 0.03 -0.06 -0.04 7.75 7.58 2ekjA14 TYR 38 H 0.28 0.56 0.21 -0.55 8.29 8.78 2ekjA14 TYR 38 HA -0.05 0.19 1.03 -0.75 4.56 4.98 2ekjA14 TYR 38 HB2 0.30 0.03 0.04 -0.04 3.06 3.39 2ekjA14 TYR 38 HB3 -0.05 0.00 -0.12 -0.04 2.98 2.77 2ekjA14 TYR 38 HD2 0.04 0.02 -0.24 -0.04 7.15 6.93 2ekjA14 TYR 38 HE2 0.10 0.12 -0.05 -0.04 6.85 6.97 2ekjA14 TRP 39 H 0.21 0.32 0.14 -0.55 7.97 8.10 2ekjA14 TRP 39 HA 0.12 -0.02 0.48 -0.75 4.62 4.44 2ekjA14 TRP 39 HB2 0.06 -0.06 0.07 -0.04 3.23 3.26 2ekjA14 TRP 39 HB3 -0.02 0.04 0.14 -0.04 3.23 3.35 2ekjA14 TRP 39 HD1 -0.01 0.01 -0.16 -0.04 7.22 7.02 2ekjA14 TRP 39 HE1 -0.01 -0.00 -0.12 -0.04 10.20 10.04 2ekjA14 TRP 39 HE3 0.12 -0.06 -0.08 -0.04 7.59 7.54 2ekjA14 TRP 39 HZ2 -0.01 0.00 -0.09 -0.04 7.44 7.31 2ekjA14 TRP 39 HZ3 -0.02 -0.05 -0.08 -0.04 7.13 6.94 2ekjA14 TRP 39 HH2 -0.01 -0.00 -0.08 -0.04 7.19 7.05 2ekjA14 LEU 40 H -0.40 0.31 0.31 -0.55 8.37 8.03 2ekjA14 LEU 40 HA -0.18 0.23 0.91 -0.75 4.35 4.56 2ekjA14 LEU 40 HB2 -0.01 0.13 0.03 -0.04 1.64 1.75 2ekjA14 LEU 40 HB3 -0.10 -0.10 0.09 -0.04 1.64 1.49 2ekjA14 LEU 40 HG -0.06 0.01 -0.18 -0.04 1.64 1.37 2ekjA14 LEU 40 HD13 0.25 0.01 -0.19 -0.04 0.93 0.96 2ekjA14 LEU 40 HD23 0.09 -0.03 -0.25 -0.04 0.89 0.66 2ekjA14 THR 41 H -0.13 0.46 0.11 -0.55 8.28 8.17 2ekjA14 THR 41 HA -0.31 0.19 1.05 -0.75 4.39 4.57 2ekjA14 THR 41 HB -0.08 0.00 0.12 -0.04 4.32 4.31 2ekjA14 THR 41 HG23 -0.14 0.01 -0.10 -0.04 1.22 0.94 2ekjA14 TYR 42 H -0.21 0.11 -0.12 -0.55 8.29 7.51 2ekjA14 TYR 42 HA 0.02 0.20 0.63 -0.75 4.56 4.66 2ekjA14 TYR 42 HB2 0.09 0.00 -0.13 -0.04 3.06 2.98 2ekjA14 TYR 42 HB3 -0.00 -0.02 -0.10 -0.04 2.98 2.82 2ekjA14 TYR 42 HD2 0.05 -0.02 -0.33 -0.04 7.15 6.81 2ekjA14 TYR 42 HE2 0.01 0.02 -0.14 -0.04 6.85 6.70 2ekjA14 ALA 43 H 0.19 0.21 0.02 -0.55 8.40 8.28 2ekjA14 ALA 43 HA 0.10 0.17 0.48 -0.75 4.34 4.34 2ekjA14 ALA 43 HB3 -0.02 0.03 -0.09 -0.04 1.41 1.29 2ekjA14 PRO 44 HA -0.28 0.19 0.47 -0.51 4.44 4.31 2ekjA14 PRO 44 HB2 -0.10 -0.19 0.11 -0.04 2.28 2.07 2ekjA14 PRO 44 HB3 -0.18 0.13 0.10 -0.04 2.02 2.02 2ekjA14 PRO 44 HG2 -0.04 -0.07 0.15 -0.04 2.03 2.03 2ekjA14 PRO 44 HG3 -0.03 0.09 0.05 -0.04 2.03 2.10 2ekjA14 PRO 44 HD2 -0.01 0.28 0.15 -0.04 3.68 4.06 2ekjA14 PRO 44 HD3 0.03 0.18 0.12 -0.04 3.65 3.94 2ekjA14 ALA 45 H -0.08 0.11 0.16 -0.55 8.40 8.05 2ekjA14 ALA 45 HA -0.01 0.11 0.26 -0.75 4.34 3.94 2ekjA14 ALA 45 HB3 -0.02 -0.00 -0.00 -0.04 1.41 1.35 2ekjA14 SER 46 H -0.07 -0.03 -0.36 -0.55 8.46 7.45 2ekjA14 SER 46 HA -0.03 0.03 0.29 -0.75 4.49 4.03 2ekjA14 SER 46 HB2 -0.06 -0.09 -0.01 -0.04 3.95 3.76 2ekjA14 SER 46 HB3 -0.03 0.07 -0.06 -0.04 3.93 3.86 2ekjA14 GLY 47 H -0.04 0.22 -0.22 -0.55 8.43 7.84 2ekjA14 GLY 47 HA2 -0.02 0.06 0.31 -0.51 4.01 3.85 2ekjA14 GLY 47 HA3 -0.02 0.17 0.78 -0.51 4.01 4.43 2ekjA14 LEU 48 H -0.03 0.04 0.11 -0.55 8.37 7.95 2ekjA14 LEU 48 HA -0.01 0.25 0.87 -0.75 4.35 4.70 2ekjA14 LEU 48 HB2 -0.01 0.01 0.15 -0.04 1.64 1.74 2ekjA14 LEU 48 HB3 -0.02 0.05 -0.03 -0.04 1.64 1.61 2ekjA14 LEU 48 HG -0.04 -0.15 -0.07 -0.04 1.64 1.34 2ekjA14 LEU 48 HD13 -0.04 0.02 -0.12 -0.04 0.93 0.75 2ekjA14 LEU 48 HD23 -0.03 0.01 -0.06 -0.04 0.89 0.77 2ekjA14 GLY 49 H -0.02 0.12 0.07 -0.55 8.43 8.06 2ekjA14 GLY 49 HA2 -0.00 0.14 0.64 -0.51 4.01 4.28 2ekjA14 GLY 49 HA3 -0.01 0.03 0.33 -0.51 4.01 3.85 2ekjA14 PRO 50 HA -0.01 0.05 0.42 -0.51 4.44 4.40 2ekjA14 PRO 50 HB2 -0.01 0.16 0.11 -0.04 2.28 2.50 2ekjA14 PRO 50 HB3 -0.00 -0.01 0.13 -0.04 2.02 2.10 2ekjA14 PRO 50 HG2 0.01 0.07 0.00 -0.04 2.03 2.07 2ekjA14 PRO 50 HG3 0.01 0.02 0.08 -0.04 2.03 2.09 2ekjA14 PRO 50 HD2 0.01 0.09 0.21 -0.04 3.68 3.95 2ekjA14 PRO 50 HD3 0.00 0.12 0.18 -0.04 3.65 3.92 2ekjA14 GLU 51 H -0.02 0.06 0.17 -0.55 8.60 8.25 2ekjA14 GLU 51 HA -0.07 0.20 0.84 -0.75 4.29 4.50 2ekjA14 GLU 51 HB2 -0.03 -0.04 0.04 -0.04 2.09 2.03 2ekjA14 GLU 51 HB3 -0.04 -0.01 -0.02 -0.04 1.99 1.89 2ekjA14 GLU 51 HG2 -0.08 0.14 0.03 -0.04 2.34 2.38 2ekjA14 GLU 51 HG3 -0.07 0.02 0.00 -0.04 2.34 2.26 2ekjA14 LYS 52 H -0.26 0.33 0.20 -0.55 8.42 8.14 2ekjA14 LYS 52 HA -0.21 0.12 0.74 -0.75 4.32 4.21 2ekjA14 LYS 52 HB2 -1.54 0.18 0.02 -0.04 1.87 0.49 2ekjA14 LYS 52 HB3 -0.65 -0.08 0.11 -0.04 1.79 1.12 2ekjA14 LYS 52 HG2 -0.16 -0.03 -0.74 -0.04 1.46 0.48 2ekjA14 LYS 52 HG3 -0.05 -0.01 -0.12 -0.04 1.46 1.24 2ekjA14 LYS 52 HD2 0.00 -0.04 0.02 -0.04 1.69 1.63 2ekjA14 LYS 52 HD3 -0.10 0.02 0.19 -0.04 1.68 1.75 2ekjA14 LYS 52 HE2 -0.02 0.08 -0.12 -0.04 2.99 2.88 2ekjA14 LYS 52 HE3 0.04 -0.04 -0.06 -0.04 2.99 2.89 2ekjA14 SER 53 H -0.28 0.24 0.19 -0.55 8.46 8.06 2ekjA14 SER 53 HA -0.44 0.16 0.79 -0.75 4.49 4.25 2ekjA14 SER 53 HB2 -1.19 0.01 0.03 -0.04 3.95 2.76 2ekjA14 SER 53 HB3 -0.30 0.10 -0.02 -0.04 3.93 3.66 2ekjA14 VAL 54 H -0.44 0.60 0.27 -0.55 8.24 8.12 2ekjA14 VAL 54 HA -0.15 0.09 0.94 -0.75 4.13 4.26 2ekjA14 VAL 54 HB -0.00 0.07 0.06 -0.04 2.12 2.21 2ekjA14 VAL 54 HG13 0.13 -0.02 -0.19 -0.04 0.97 0.85 2ekjA14 VAL 54 HG23 0.03 -0.00 -0.06 -0.04 0.95 0.88 2ekjA14 SER 55 H -0.05 0.10 0.16 -0.55 8.46 8.13 2ekjA14 SER 55 HA 0.11 0.05 0.51 -0.75 4.49 4.41 2ekjA14 SER 55 HB2 0.16 -0.00 0.10 -0.04 3.95 4.17 2ekjA14 SER 55 HB3 0.07 0.01 0.03 -0.04 3.93 4.00 2ekjA14 VAL 56 H 0.23 0.10 0.15 -0.55 8.24 8.17 2ekjA14 VAL 56 HA 0.12 0.18 0.82 -0.75 4.13 4.50 2ekjA14 VAL 56 HB 0.38 0.06 0.11 -0.04 2.12 2.63 2ekjA14 VAL 56 HG13 0.25 0.04 -0.16 -0.04 0.97 1.06 2ekjA14 VAL 56 HG23 0.19 -0.01 -0.36 -0.04 0.95 0.73 2ekjA14 PRO 57 HA 0.11 0.03 0.56 -0.51 4.44 4.63 2ekjA14 PRO 57 HB2 0.05 -0.06 0.11 -0.04 2.28 2.34 2ekjA14 PRO 57 HB3 0.05 0.03 0.15 -0.04 2.02 2.21 2ekjA14 PRO 57 HG2 0.01 0.02 0.20 -0.04 2.03 2.22 2ekjA14 PRO 57 HG3 0.01 0.04 0.13 -0.04 2.03 2.17 2ekjA14 PRO 57 HD2 0.05 0.19 0.26 -0.04 3.68 4.15 2ekjA14 PRO 57 HD3 0.06 0.13 0.15 -0.04 3.65 3.94 2ekjA14 GLY 58 H 0.10 0.24 0.38 -0.55 8.43 8.61 2ekjA14 GLY 58 HA2 0.38 0.06 0.25 -0.51 4.01 4.20 2ekjA14 GLY 58 HA3 0.05 0.21 0.32 -0.51 4.01 4.08 2ekjA14 ALA 59 H 0.08 -0.06 -0.43 -0.55 8.40 7.45 2ekjA14 ALA 59 HA 0.06 0.01 0.32 -0.75 4.34 3.98 2ekjA14 ALA 59 HB3 0.03 -0.03 0.03 -0.04 1.41 1.40 2ekjA14 ARG 60 H 0.03 0.49 -0.22 -0.55 8.46 8.20 2ekjA14 ARG 60 HA -0.08 0.11 0.96 -0.75 4.34 4.57 2ekjA14 ARG 60 HB2 -0.77 -0.08 0.12 -0.04 1.90 1.13 2ekjA14 ARG 60 HB3 -0.20 -0.07 0.04 -0.04 1.80 1.53 2ekjA14 ARG 60 HG2 -0.06 0.27 0.21 -0.04 1.67 2.05 2ekjA14 ARG 60 HG3 -0.30 0.19 0.06 -0.04 1.67 1.58 2ekjA14 ARG 60 HD2 -0.10 -0.02 0.12 -0.04 3.22 3.18 2ekjA14 ARG 60 HD3 -0.26 -0.03 0.07 -0.04 3.22 2.96 2ekjA14 SER 61 H -0.14 0.11 0.16 -0.55 8.46 8.04 2ekjA14 SER 61 HA -0.52 0.22 0.74 -0.75 4.49 4.18 2ekjA14 SER 61 HB2 -0.62 0.15 0.23 -0.04 3.95 3.68 2ekjA14 SER 61 HB3 -0.13 0.03 0.08 -0.04 3.93 3.87 2ekjA14 HIS 62 H -0.74 0.17 -0.33 -0.55 8.41 6.97 2ekjA14 HIS 62 HA -1.20 0.21 0.82 -0.75 4.63 3.70 2ekjA14 HIS 62 HB2 -0.31 0.06 0.11 -0.04 3.26 3.08 2ekjA14 HIS 62 HB3 -0.46 -0.02 -0.00 -0.04 3.20 2.67 2ekjA14 HIS 62 HD2 -0.14 -0.02 -0.16 -0.04 6.97 6.61 2ekjA14 HIS 62 HE1 -0.11 0.02 0.03 -0.04 7.75 7.65 2ekjA14 VAL 63 H -0.15 0.78 0.40 -0.55 8.24 8.72 2ekjA14 VAL 63 HA -0.08 0.03 0.58 -0.75 4.13 3.90 2ekjA14 VAL 63 HB 0.03 0.10 -0.27 -0.04 2.12 1.94 2ekjA14 VAL 63 HG13 0.19 -0.00 -0.20 -0.04 0.97 0.92 2ekjA14 VAL 63 HG23 0.01 0.03 0.09 -0.04 0.95 1.04 2ekjA14 THR 64 H -0.02 0.16 0.20 -0.55 8.28 8.07 2ekjA14 THR 64 HA -0.05 0.32 1.08 -0.75 4.39 4.99 2ekjA14 THR 64 HB -0.04 0.00 0.06 -0.04 4.32 4.30 2ekjA14 THR 64 HG23 -0.06 -0.00 -0.16 -0.04 1.22 0.96 2ekjA14 LEU 65 H -0.12 0.58 0.26 -0.55 8.37 8.55 2ekjA14 LEU 65 HA -0.16 0.23 0.95 -0.75 4.35 4.62 2ekjA14 LEU 65 HB2 -0.32 -0.05 0.18 -0.04 1.64 1.42 2ekjA14 LEU 65 HB3 -0.61 0.07 -0.00 -0.04 1.64 1.06 2ekjA14 LEU 65 HG -0.09 0.01 -0.28 -0.04 1.64 1.24 2ekjA14 LEU 65 HD13 -0.16 -0.01 -0.12 -0.04 0.93 0.59 2ekjA14 LEU 65 HD23 -0.06 0.01 -0.15 -0.04 0.89 0.66 2ekjA14 PRO 66 HA -0.09 0.05 0.53 -0.51 4.44 4.41 2ekjA14 PRO 66 HB2 -0.04 0.03 0.05 -0.04 2.28 2.27 2ekjA14 PRO 66 HB3 -0.05 -0.03 0.08 -0.04 2.02 1.98 2ekjA14 PRO 66 HG2 -0.04 0.05 0.01 -0.04 2.03 2.01 2ekjA14 PRO 66 HG3 -0.03 0.02 0.04 -0.04 2.03 2.02 2ekjA14 PRO 66 HD2 -0.08 0.13 0.25 -0.04 3.68 3.94 2ekjA14 PRO 66 HD3 -0.06 0.16 -0.13 -0.04 3.65 3.58 2ekjA14 ASP 67 H -0.05 0.13 0.27 -0.55 8.40 8.19 2ekjA14 ASP 67 HA -0.02 -0.03 0.40 -0.75 4.63 4.23 2ekjA14 ASP 67 HB2 -0.01 0.18 0.22 -0.04 2.71 3.05 2ekjA14 ASP 67 HB3 0.01 -0.05 0.14 -0.04 2.70 2.76 2ekjA14 LEU 68 H -0.07 0.42 0.00 -0.55 8.37 8.17 2ekjA14 LEU 68 HA -0.03 0.14 0.82 -0.75 4.35 4.53 2ekjA14 LEU 68 HB2 -0.20 -0.11 -0.52 -0.04 1.64 0.77 2ekjA14 LEU 68 HB3 -0.32 0.06 -0.15 -0.04 1.64 1.19 2ekjA14 LEU 68 HG -0.33 0.20 -0.49 -0.04 1.64 0.98 2ekjA14 LEU 68 HD13 -0.51 -0.09 -0.17 -0.04 0.93 0.12 2ekjA14 LEU 68 HD23 -0.59 -0.04 -0.10 -0.04 0.89 0.12 2ekjA14 GLN 69 H 0.19 0.05 0.05 -0.55 8.47 8.22 2ekjA14 GLN 69 HA 0.04 0.18 0.73 -0.75 4.36 4.55 2ekjA14 GLN 69 HB2 0.18 -0.03 0.02 -0.04 2.15 2.28 2ekjA14 GLN 69 HB3 0.07 -0.02 0.13 -0.04 2.02 2.16 2ekjA14 GLN 69 HG2 0.05 0.04 -0.04 -0.04 2.40 2.40 2ekjA14 GLN 69 HG3 0.09 0.00 -0.06 -0.04 2.39 2.38 2ekjA14 GLN 69 HE21 0.03 0.00 -0.02 -0.04 6.97 6.94 2ekjA14 GLN 69 HE22 0.02 -0.02 -0.00 -0.04 7.69 7.65 2ekjA14 ALA 70 H 0.04 0.10 0.16 -0.55 8.40 8.16 2ekjA14 ALA 70 HA 0.03 0.18 0.91 -0.75 4.34 4.70 2ekjA14 ALA 70 HB3 0.01 -0.02 0.10 -0.04 1.41 1.47 2ekjA14 ALA 71 H 0.04 0.28 -0.36 -0.55 8.40 7.81 2ekjA14 ALA 71 HA 0.04 0.08 0.17 -0.75 4.34 3.87 2ekjA14 ALA 71 HB3 0.02 -0.01 -0.02 -0.04 1.41 1.36 2ekjA14 THR 72 H 0.13 0.12 -0.18 -0.55 8.28 7.80 2ekjA14 THR 72 HA 0.01 0.13 0.77 -0.75 4.39 4.54 2ekjA14 THR 72 HB 0.24 -0.00 -0.19 -0.04 4.32 4.33 2ekjA14 THR 72 HG23 -0.26 0.02 -0.00 -0.04 1.22 0.93 2ekjA14 LYS 73 H -0.07 0.11 0.10 -0.55 8.42 8.01 2ekjA14 LYS 73 HA 0.15 0.15 0.38 -0.75 4.32 4.24 2ekjA14 LYS 73 HB2 -0.04 -0.00 0.08 -0.04 1.87 1.86 2ekjA14 LYS 73 HB3 0.00 -0.06 -0.01 -0.04 1.79 1.68 2ekjA14 LYS 73 HG2 0.02 0.05 -0.05 -0.04 1.46 1.43 2ekjA14 LYS 73 HG3 0.05 -0.02 -0.13 -0.04 1.46 1.32 2ekjA14 LYS 73 HD2 0.03 -0.01 -0.21 -0.04 1.69 1.46 2ekjA14 LYS 73 HD3 0.00 -0.00 -0.04 -0.04 1.68 1.60 2ekjA14 LYS 73 HE2 0.02 0.01 -0.05 -0.04 2.99 2.93 2ekjA14 LYS 73 HE3 0.02 0.05 -0.06 -0.04 2.99 2.95 2ekjA14 TYR 74 H 0.17 0.01 0.03 -0.55 8.29 7.95 2ekjA14 TYR 74 HA 0.05 0.14 0.66 -0.75 4.56 4.65 2ekjA14 TYR 74 HB2 0.02 0.04 0.06 -0.04 3.06 3.13 2ekjA14 TYR 74 HB3 0.07 -0.01 -0.09 -0.04 2.98 2.91 2ekjA14 TYR 74 HD2 0.05 -0.05 -0.41 -0.04 7.15 6.70 2ekjA14 TYR 74 HE2 0.01 0.02 -0.15 -0.04 6.85 6.69 2ekjA14 ARG 75 H 0.05 0.42 0.30 -0.55 8.46 8.68 2ekjA14 ARG 75 HA 0.06 0.02 0.37 -0.75 4.34 4.04 2ekjA14 ARG 75 HB2 0.02 -0.09 0.11 -0.04 1.90 1.90 2ekjA14 ARG 75 HB3 0.03 0.07 0.17 -0.04 1.80 2.02 2ekjA14 ARG 75 HG2 0.02 -0.01 -0.14 -0.04 1.67 1.51 2ekjA14 ARG 75 HG3 0.02 -0.06 -0.06 -0.04 1.67 1.53 2ekjA14 ARG 75 HD2 0.01 0.05 -0.05 -0.04 3.22 3.18 2ekjA14 ARG 75 HD3 0.01 0.01 -0.07 -0.04 3.22 3.13 2ekjA14 VAL 76 H 0.08 0.75 0.52 -0.55 8.24 9.04 2ekjA14 VAL 76 HA 0.10 0.04 0.53 -0.75 4.13 4.04 2ekjA14 VAL 76 HB 0.08 0.05 0.23 -0.04 2.12 2.43 2ekjA14 VAL 76 HG13 0.07 -0.01 -0.24 -0.04 0.97 0.75 2ekjA14 VAL 76 HG23 0.11 -0.00 -0.05 -0.04 0.95 0.96 2ekjA14 LEU 77 H 0.01 0.57 0.17 -0.55 8.37 8.57 2ekjA14 LEU 77 HA -0.02 0.42 0.81 -0.75 4.35 4.81 2ekjA14 LEU 77 HB2 -0.01 0.19 0.20 -0.04 1.64 1.98 2ekjA14 LEU 77 HB3 -0.00 -0.03 -0.07 -0.04 1.64 1.49 2ekjA14 LEU 77 HG 0.00 -0.02 -0.38 -0.04 1.64 1.20 2ekjA14 LEU 77 HD13 0.01 -0.02 -0.19 -0.04 0.93 0.70 2ekjA14 LEU 77 HD23 0.01 -0.01 -0.14 -0.04 0.89 0.71 2ekjA14 VAL 78 H -0.11 0.52 0.23 -0.55 8.24 8.33 2ekjA14 VAL 78 HA -0.21 0.26 0.89 -0.75 4.13 4.32 2ekjA14 VAL 78 HB -0.49 0.01 0.03 -0.04 2.12 1.64 2ekjA14 VAL 78 HG13 -1.22 0.00 -0.25 -0.04 0.97 -0.53 2ekjA14 VAL 78 HG23 -0.42 0.01 -0.25 -0.04 0.95 0.26 2ekjA14 SER 79 H -0.08 0.48 0.16 -0.55 8.46 8.47 2ekjA14 SER 79 HA -0.05 0.18 0.88 -0.75 4.49 4.74 2ekjA14 SER 79 HB2 0.10 -0.08 0.01 -0.04 3.95 3.95 2ekjA14 SER 79 HB3 0.02 0.20 -0.07 -0.04 3.93 4.03 2ekjA14 ALA 80 H -0.03 0.19 0.14 -0.55 8.40 8.16 2ekjA14 ALA 80 HA -0.20 0.14 0.71 -0.75 4.34 4.23 2ekjA14 ALA 80 HB3 -0.13 0.00 0.06 -0.04 1.41 1.30 2ekjA14 ILE 81 H -0.58 0.58 0.38 -0.55 8.25 8.09 2ekjA14 ILE 81 HA -0.31 0.06 0.79 -0.75 4.18 3.97 2ekjA14 ILE 81 HB -1.02 -0.03 0.20 -0.04 1.89 0.99 2ekjA14 ILE 81 HG12 -0.48 -0.04 -0.04 -0.04 1.49 0.90 2ekjA14 ILE 81 HG13 -0.24 0.01 -0.04 -0.04 1.21 0.91 2ekjA14 ILE 81 HG23 -0.24 0.01 -0.14 -0.04 0.93 0.51 2ekjA14 ILE 81 HD13 -0.12 0.02 -0.19 -0.04 0.88 0.55 2ekjA14 TYR 82 H -0.08 0.25 -0.18 -0.55 8.29 7.74 2ekjA14 TYR 82 HA -0.08 0.20 1.00 -0.75 4.56 4.92 2ekjA14 TYR 82 HB2 -0.05 0.18 0.11 -0.04 3.06 3.26 2ekjA14 TYR 82 HB3 -0.04 -0.10 0.11 -0.04 2.98 2.91 2ekjA14 TYR 82 HD2 -0.05 0.26 -0.24 -0.04 7.15 7.08 2ekjA14 TYR 82 HE2 -0.01 0.08 -0.31 -0.04 6.85 6.57 2ekjA14 ALA 83 H 0.12 0.23 0.17 -0.55 8.40 8.37 2ekjA14 ALA 83 HA 0.02 0.08 0.35 -0.75 4.34 4.03 2ekjA14 ALA 83 HB3 0.03 0.02 0.10 -0.04 1.41 1.52 2ekjA14 ALA 84 H 0.05 -0.01 -0.14 -0.55 8.40 7.75 2ekjA14 ALA 84 HA 0.01 0.10 0.48 -0.75 4.34 4.17 2ekjA14 ALA 84 HB3 -0.00 -0.01 0.03 -0.04 1.41 1.39 2ekjA14 GLY 85 H 0.08 0.01 -0.12 -0.55 8.43 7.86 2ekjA14 GLY 85 HA2 0.00 0.13 0.37 -0.51 4.01 4.00 2ekjA14 GLY 85 HA3 0.02 0.08 0.31 -0.51 4.01 3.90 2ekjA14 ARG 86 H -0.01 0.16 0.16 -0.55 8.46 8.21 2ekjA14 ARG 86 HA -0.00 0.14 0.95 -0.75 4.34 4.67 2ekjA14 ARG 86 HB2 -0.06 0.15 -0.14 -0.04 1.90 1.82 2ekjA14 ARG 86 HB3 -0.12 -0.13 0.04 -0.04 1.80 1.56 2ekjA14 ARG 86 HG2 -0.06 -0.07 0.07 -0.04 1.67 1.57 2ekjA14 ARG 86 HG3 -0.02 0.03 -0.01 -0.04 1.67 1.63 2ekjA14 ARG 86 HD2 -0.00 0.11 -0.14 -0.04 3.22 3.14 2ekjA14 ARG 86 HD3 -0.09 -0.06 -0.06 -0.04 3.22 2.96 2ekjA14 SER 87 H 0.10 0.53 0.25 -0.55 8.46 8.80 2ekjA14 SER 87 HA 0.07 0.06 0.47 -0.75 4.49 4.34 2ekjA14 SER 87 HB2 0.08 -0.04 0.04 -0.04 3.95 3.99 2ekjA14 SER 87 HB3 0.23 -0.11 -0.21 -0.04 3.93 3.79 2ekjA14 GLU 88 H 0.03 0.04 0.14 -0.55 8.60 8.27 2ekjA14 GLU 88 HA 0.02 0.07 0.32 -0.75 4.29 3.94 2ekjA14 GLU 88 HB2 0.01 0.00 0.14 -0.04 2.09 2.20 2ekjA14 GLU 88 HB3 0.01 -0.00 0.15 -0.04 1.99 2.11 2ekjA14 GLU 88 HG2 0.02 -0.08 -0.05 -0.04 2.34 2.18 2ekjA14 GLU 88 HG3 0.01 0.08 -0.38 -0.04 2.34 2.01 2ekjA14 ALA 89 H 0.01 0.11 0.15 -0.55 8.40 8.12 2ekjA14 ALA 89 HA -0.01 0.36 0.93 -0.75 4.34 4.86 2ekjA14 ALA 89 HB3 0.02 -0.01 -0.09 -0.04 1.41 1.29 2ekjA14 VAL 90 H -0.05 0.59 0.25 -0.55 8.24 8.48 2ekjA14 VAL 90 HA -0.01 0.08 0.96 -0.75 4.13 4.41 2ekjA14 VAL 90 HB -0.01 0.02 0.04 -0.04 2.12 2.13 2ekjA14 VAL 90 HG13 -0.01 -0.01 -0.07 -0.04 0.97 0.85 2ekjA14 VAL 90 HG23 -0.09 -0.02 0.19 -0.04 0.95 1.00 2ekjA14 SER 91 H 0.00 0.11 0.16 -0.55 8.46 8.19 2ekjA14 SER 91 HA 0.01 0.27 0.54 -0.75 4.49 4.55 2ekjA14 SER 91 HB2 0.02 -0.05 -0.05 -0.04 3.95 3.82 2ekjA14 SER 91 HB3 0.01 0.03 -0.01 -0.04 3.93 3.91 2ekjA14 ALA 92 H 0.03 0.12 0.05 -0.55 8.40 8.05 2ekjA14 ALA 92 HA 0.03 0.03 0.55 -0.75 4.34 4.19 2ekjA14 ALA 92 HB3 0.04 0.04 -0.11 -0.04 1.41 1.34 2ekjA14 THR 93 H 0.04 0.18 0.11 -0.55 8.28 8.06 2ekjA14 THR 93 HA 0.07 0.10 0.62 -0.75 4.39 4.43 2ekjA14 THR 93 HB 0.04 -0.04 -0.03 -0.04 4.32 4.25 2ekjA14 THR 93 HG23 0.02 0.01 -0.08 -0.04 1.22 1.13 2ekjA14 GLY 94 H 0.12 0.19 0.18 -0.55 8.43 8.37 2ekjA14 GLY 94 HA2 0.05 0.22 0.96 -0.51 4.01 4.73 2ekjA14 GLY 94 HA3 0.05 0.07 0.29 -0.51 4.01 3.92 2ekjA14 GLN 95 H 0.05 0.15 -0.02 -0.55 8.47 8.11 2ekjA14 GLN 95 HA 0.13 0.10 0.21 -0.75 4.36 4.04 2ekjA14 GLN 95 HB2 0.04 -0.09 -0.02 -0.04 2.15 2.05 2ekjA14 GLN 95 HB3 0.04 0.03 0.10 -0.04 2.02 2.14 2ekjA14 GLN 95 HG2 0.04 0.28 -0.21 -0.04 2.40 2.47 2ekjA14 GLN 95 HG3 0.06 -0.14 -0.26 -0.04 2.39 2.01 2ekjA14 GLN 95 HE21 0.02 0.01 -0.05 -0.04 6.97 6.91 2ekjA14 GLN 95 HE22 0.02 -0.01 -0.03 -0.04 7.69 7.62 2ekjA14 THR 96 H 0.16 0.52 0.29 -0.55 8.28 8.70 2ekjA14 THR 96 HA -0.03 0.08 0.37 -0.75 4.39 4.06 2ekjA14 THR 96 HB -0.02 0.01 0.27 -0.04 4.32 4.53 2ekjA14 THR 96 HG23 -0.16 -0.00 -0.00 -0.04 1.22 1.02 2ekjA14 ALA 97 H -0.02 0.20 0.09 -0.55 8.40 8.12 2ekjA14 ALA 97 HA -0.00 0.11 0.54 -0.75 4.34 4.24 2ekjA14 ALA 97 HB3 -0.01 0.02 -0.11 -0.04 1.41 1.26 2ekjA14 CYS 98 H 0.00 0.14 0.15 -0.55 8.50 8.25 2ekjA14 CYS 98 HA 0.01 0.06 0.48 -0.75 4.58 4.38 2ekjA14 CYS 98 HB2 0.00 -0.02 0.05 -0.04 2.97 2.97 2ekjA14 CYS 98 HB3 0.01 0.04 -0.00 -0.04 2.97 2.97 2ekjA14 PRO 99 HA 0.00 0.10 0.43 -0.51 4.44 4.46 2ekjA14 PRO 99 HB2 0.00 0.02 -0.01 -0.04 2.28 2.25 2ekjA14 PRO 99 HB3 0.00 0.03 0.10 -0.04 2.02 2.12 2ekjA14 PRO 99 HG2 0.01 0.00 0.13 -0.04 2.03 2.13 2ekjA14 PRO 99 HG3 0.01 0.07 0.08 -0.04 2.03 2.14 2ekjA14 PRO 99 HD2 0.01 0.11 0.20 -0.04 3.68 3.96 2ekjA14 PRO 99 HD3 0.01 0.15 0.11 -0.04 3.65 3.88 2ekjA14 SER 100 H 0.00 0.19 -0.02 -0.55 8.46 8.08 2ekjA14 SER 100 HA 0.00 0.17 0.74 -0.75 4.49 4.65 2ekjA14 SER 100 HB2 0.00 0.00 -0.21 -0.04 3.95 3.71 2ekjA14 SER 100 HB3 0.00 -0.02 -0.02 -0.04 3.93 3.85 2ekjA14 GLY 101 H -0.00 0.26 0.07 -0.55 8.43 8.21 2ekjA14 GLY 101 HA2 0.00 0.15 0.59 -0.51 4.01 4.24 2ekjA14 GLY 101 HA3 0.00 0.07 0.27 -0.51 4.01 3.84 2ekjA14 PRO 102 HA -0.00 0.09 0.41 -0.51 4.44 4.42 2ekjA14 PRO 102 HB2 -0.00 0.04 0.05 -0.04 2.28 2.32 2ekjA14 PRO 102 HB3 -0.00 0.02 0.10 -0.04 2.02 2.10 2ekjA14 PRO 102 HG2 0.00 0.05 0.00 -0.04 2.03 2.04 2ekjA14 PRO 102 HG3 0.00 0.05 0.06 -0.04 2.03 2.09 2ekjA14 PRO 102 HD2 0.00 0.13 0.22 -0.04 3.68 3.99 2ekjA14 PRO 102 HD3 0.00 0.14 0.12 -0.04 3.65 3.87 2ekjA14 SER 103 H -0.00 0.07 -0.61 -0.55 8.46 7.37 2ekjA14 SER 103 HA -0.00 0.15 0.85 -0.75 4.49 4.73 2ekjA14 SER 103 HB2 -0.00 -0.02 -0.03 -0.04 3.95 3.86 2ekjA14 SER 103 HB3 -0.00 0.05 -0.07 -0.04 3.93 3.87 2ekjA14 SER 104 H -0.00 0.15 0.04 -0.55 8.46 8.11 2ekjA14 SER 104 HA -0.00 0.04 0.37 -0.75 4.49 4.14 2ekjA14 SER 104 HB2 -0.00 0.02 0.12 -0.04 3.95 4.04 2ekjA14 SER 104 HB3 -0.00 -0.00 0.16 -0.04 3.93 4.04 2ekjA14 GLY 105 H -0.00 0.17 0.17 -0.55 8.43 8.22 2ekjA14 GLY 105 HA2 -0.00 0.13 0.32 -0.51 4.01 3.95 2ekjA14 GLY 105 HA3 -0.00 0.03 0.21 -0.51 4.01 3.74