============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 5 1.000 -11.237 -1.040 11.110 -99.200 -91.000 TYR 6 0.840 -13.548 3.100 5.474 -99.200 -91.000 HIS 10 0.900 -2.584 7.354 -0.012 -99.200 -91.000 HIS 19 0.900 9.783 -10.955 -11.551 -99.200 -91.000 HIS 29 0.900 8.407 -3.542 -24.283 -99.200 -91.000 PHE 31 1.000 6.520 -4.100 -30.254 -99.200 -91.000 TYR 42 0.840 1.313 -4.026 -28.792 -99.200 -91.000 TRP 46 1.040 3.186 -2.013 -16.668 -99.200 -91.000 TRP6 46 1.020 5.276 -1.750 -17.756 -99.200 -91.000 PHE 51 1.000 4.891 -5.402 -20.284 -99.200 -91.000 PHE 53 1.000 3.522 -8.893 -28.265 -99.200 -91.000 HIS 58 0.900 -6.975 -8.265 -19.079 -99.200 -91.000 HIS 61 0.900 -4.138 -4.985 -11.112 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2r13A1 SER 30 HA 0.04 -0.07 0.19 -0.75 4.49 3.89 2r13A1 SER 30 HB2 -0.05 0.01 0.02 -0.04 3.95 3.89 2r13A1 SER 30 HB3 -0.08 -0.04 -0.08 -0.04 3.93 3.68 2r13A1 ASN 31 H 0.15 0.14 0.05 -0.55 8.53 8.33 2r13A1 ASN 31 HA 0.12 0.15 0.80 -0.75 4.76 5.07 2r13A1 ASN 31 HB2 0.16 0.07 0.08 -0.04 2.88 3.15 2r13A1 ASN 31 HB3 0.33 0.01 0.19 -0.04 2.79 3.28 2r13A1 ASN 31 HD21 0.18 0.02 -0.01 -0.04 7.03 7.18 2r13A1 ASN 31 HD22 0.34 0.04 0.01 -0.04 7.74 8.09 2r13A1 ALA 32 H 0.10 0.28 0.15 -0.55 8.40 8.38 2r13A1 ALA 32 HA 0.20 0.08 0.24 -0.75 4.34 4.11 2r13A1 ALA 32 HB3 0.05 0.03 0.09 -0.04 1.41 1.53 2r13A1 ARG 33 H 0.14 0.03 -0.43 -0.55 8.46 7.65 2r13A1 ARG 33 HA 0.01 0.12 0.40 -0.75 4.34 4.12 2r13A1 ARG 33 HB2 -0.04 -0.01 -0.00 -0.04 1.90 1.80 2r13A1 ARG 33 HB3 -0.14 0.04 0.07 -0.04 1.80 1.73 2r13A1 ARG 33 HG2 -0.01 0.04 0.02 -0.04 1.67 1.67 2r13A1 ARG 33 HG3 0.03 -0.10 0.00 -0.04 1.67 1.57 2r13A1 ARG 33 HD2 0.02 -0.01 0.00 -0.04 3.22 3.19 2r13A1 ARG 33 HD3 -0.03 0.02 0.01 -0.04 3.22 3.18 2r13A1 PHE 34 H 0.37 0.39 -0.38 -0.55 8.34 8.17 2r13A1 PHE 34 HA -0.07 0.15 0.69 -0.75 4.62 4.64 2r13A1 PHE 34 HB2 -0.06 0.14 0.08 -0.04 3.15 3.27 2r13A1 PHE 34 HB3 -0.33 -0.02 0.09 -0.04 3.06 2.76 2r13A1 PHE 34 HD2 -0.03 0.01 0.03 -0.04 7.28 7.24 2r13A1 PHE 34 HE2 -0.01 -0.02 -0.01 -0.04 7.38 7.30 2r13A1 PHE 34 HZ -0.01 -0.01 -0.01 -0.04 7.32 7.25 2r13A1 TYR 35 H 0.26 0.45 -0.29 -0.55 8.29 8.15 2r13A1 TYR 35 HA 0.08 0.13 0.81 -0.75 4.56 4.83 2r13A1 TYR 35 HB2 0.06 0.05 0.07 -0.04 3.06 3.19 2r13A1 TYR 35 HB3 0.05 0.00 -0.14 -0.04 2.98 2.86 2r13A1 TYR 35 HD2 0.08 0.00 -0.07 -0.04 7.15 7.12 2r13A1 TYR 35 HE2 0.04 -0.01 -0.08 -0.04 6.85 6.76 2r13A1 VAL 36 H 0.07 0.17 0.12 -0.55 8.24 8.05 2r13A1 VAL 36 HA 0.04 0.08 0.56 -0.75 4.13 4.05 2r13A1 VAL 36 HB 0.10 -0.03 0.15 -0.04 2.12 2.30 2r13A1 VAL 36 HG13 0.00 0.03 -0.09 -0.04 0.97 0.88 2r13A1 VAL 36 HG23 0.00 0.01 0.01 -0.04 0.95 0.93 2r13A1 LYS 37 H 0.06 0.14 0.15 -0.55 8.42 8.22 2r13A1 LYS 37 HA 0.10 0.02 0.31 -0.75 4.32 4.00 2r13A1 LYS 37 HB2 0.05 0.02 0.06 -0.04 1.87 1.96 2r13A1 LYS 37 HB3 0.06 -0.03 0.08 -0.04 1.79 1.85 2r13A1 LYS 37 HG2 0.06 -0.02 0.00 -0.04 1.46 1.47 2r13A1 LYS 37 HG3 0.06 0.11 0.09 -0.04 1.46 1.67 2r13A1 LYS 37 HD2 0.03 -0.00 0.03 -0.04 1.69 1.70 2r13A1 LYS 37 HD3 0.03 -0.02 0.02 -0.04 1.68 1.67 2r13A1 LYS 37 HE2 0.02 -0.03 0.01 -0.04 2.99 2.95 2r13A1 LYS 37 HE3 0.03 -0.02 0.01 -0.04 2.99 2.97 2r13A1 ASP 38 H 0.07 0.04 0.13 -0.55 8.40 8.10 2r13A1 ASP 38 HA 0.05 0.00 0.41 -0.75 4.63 4.33 2r13A1 ASP 38 HB2 0.03 0.00 0.16 -0.04 2.71 2.86 2r13A1 ASP 38 HB3 0.04 0.00 0.10 -0.04 2.70 2.80 2r13A1 HIS 39 H -0.13 0.26 0.22 -0.55 8.41 8.22 2r13A1 HIS 39 HA 0.01 0.08 0.61 -0.75 4.63 4.57 2r13A1 HIS 39 HB2 0.01 -0.03 0.06 -0.04 3.26 3.26 2r13A1 HIS 39 HB3 0.01 0.16 -0.18 -0.04 3.20 3.15 2r13A1 HIS 39 HD2 0.00 0.29 -0.25 -0.04 6.97 6.97 2r13A1 HIS 39 HE1 0.02 -0.01 -0.07 -0.04 7.75 7.64 2r13A1 ARG 40 H 0.09 0.13 0.11 -0.55 8.46 8.24 2r13A1 ARG 40 HA -0.04 0.01 0.51 -0.75 4.34 4.06 2r13A1 ARG 40 HB2 0.02 -0.03 0.12 -0.04 1.90 1.97 2r13A1 ARG 40 HB3 0.04 0.02 0.11 -0.04 1.80 1.93 2r13A1 ARG 40 HG2 0.01 0.09 -0.08 -0.04 1.67 1.65 2r13A1 ARG 40 HG3 -0.01 -0.05 0.07 -0.04 1.67 1.64 2r13A1 ARG 40 HD2 0.00 -0.03 0.03 -0.04 3.22 3.17 2r13A1 ARG 40 HD3 0.01 -0.01 0.01 -0.04 3.22 3.19 2r13A1 ASN 41 H -0.07 0.06 0.20 -0.55 8.53 8.18 2r13A1 ASN 41 HA -0.07 0.02 0.33 -0.75 4.76 4.28 2r13A1 ASN 41 HB2 -0.06 0.02 0.16 -0.04 2.88 2.95 2r13A1 ASN 41 HB3 -0.03 0.00 0.11 -0.04 2.79 2.83 2r13A1 ASN 41 HD21 -0.01 0.55 -0.02 -0.04 7.03 7.51 2r13A1 ASN 41 HD22 -0.02 -0.06 -0.12 -0.04 7.74 7.49 2r13A1 LYS 42 H 0.09 0.04 0.21 -0.55 8.42 8.20 2r13A1 LYS 42 HA 0.02 0.21 0.86 -0.75 4.32 4.66 2r13A1 LYS 42 HB2 0.06 -0.03 0.05 -0.04 1.87 1.92 2r13A1 LYS 42 HB3 0.03 -0.01 0.10 -0.04 1.79 1.86 2r13A1 LYS 42 HG2 0.05 0.04 -0.09 -0.04 1.46 1.43 2r13A1 LYS 42 HG3 0.15 0.11 -0.08 -0.04 1.46 1.59 2r13A1 LYS 42 HD2 0.01 -0.03 -0.00 -0.04 1.69 1.63 2r13A1 LYS 42 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 2r13A1 LYS 42 HE2 0.00 0.05 -0.03 -0.04 2.99 2.97 2r13A1 LYS 42 HE3 -0.05 -0.02 -0.02 -0.04 2.99 2.86 2r13A1 ALA 43 H 0.03 -0.04 0.09 -0.55 8.40 7.93 2r13A1 ALA 43 HA 0.01 0.08 0.43 -0.75 4.34 4.10 2r13A1 ALA 43 HB3 0.02 0.02 0.06 -0.04 1.41 1.47 2r13A1 MET 44 H -0.02 0.09 0.15 -0.55 8.47 8.15 2r13A1 MET 44 HA -0.08 0.07 0.57 -0.75 4.52 4.34 2r13A1 MET 44 HB2 -0.05 -0.01 -0.03 -0.04 2.15 2.02 2r13A1 MET 44 HB3 -0.11 0.05 0.05 -0.04 2.03 1.98 2r13A1 MET 44 HG2 -0.06 0.02 0.03 -0.04 2.63 2.57 2r13A1 MET 44 HG3 -0.04 -0.02 0.08 -0.04 2.56 2.55 2r13A1 MET 44 HE3 -0.03 0.02 0.04 -0.04 2.10 2.08 2r13A1 ILE 45 H -0.17 0.07 0.15 -0.55 8.25 7.74 2r13A1 ILE 45 HA -0.07 0.16 0.71 -0.75 4.18 4.23 2r13A1 ILE 45 HB -0.33 -0.05 0.14 -0.04 1.89 1.61 2r13A1 ILE 45 HG12 -0.03 0.01 -0.01 -0.04 1.49 1.41 2r13A1 ILE 45 HG13 -0.08 0.06 -0.11 -0.04 1.21 1.05 2r13A1 ILE 45 HG23 -0.22 -0.01 -0.19 -0.04 0.93 0.48 2r13A1 ILE 45 HD13 -0.06 -0.00 -0.00 -0.04 0.88 0.78 2r13A1 ASN 46 H -0.40 0.08 0.11 -0.55 8.53 7.77 2r13A1 ASN 46 HA -0.09 0.14 0.77 -0.75 4.76 4.82 2r13A1 ASN 46 HB2 -1.04 -0.01 0.06 -0.04 2.88 1.86 2r13A1 ASN 46 HB3 -0.48 0.06 0.12 -0.04 2.79 2.45 2r13A1 ASN 46 HD21 -0.04 0.45 0.01 -0.04 7.03 7.41 2r13A1 ASN 46 HD22 -0.25 0.04 -0.06 -0.04 7.74 7.43 2r13A1 LEU 47 H 0.02 0.15 0.19 -0.55 8.37 8.18 2r13A1 LEU 47 HA -0.01 0.23 0.75 -0.75 4.35 4.57 2r13A1 LEU 47 HB2 0.05 -0.02 0.02 -0.04 1.64 1.65 2r13A1 LEU 47 HB3 0.03 0.02 0.07 -0.04 1.64 1.71 2r13A1 LEU 47 HG 0.02 0.09 -0.15 -0.04 1.64 1.55 2r13A1 LEU 47 HD13 0.04 -0.00 -0.03 -0.04 0.93 0.89 2r13A1 LEU 47 HD23 -0.01 0.04 -0.33 -0.04 0.89 0.55 2r13A1 HIS 48 H 0.06 -0.17 0.06 -0.55 8.41 7.82 2r13A1 HIS 48 HA -0.00 0.22 0.83 -0.75 4.63 4.93 2r13A1 HIS 48 HB2 0.01 0.07 -0.35 -0.04 3.26 2.96 2r13A1 HIS 48 HB3 0.02 -0.02 -0.07 -0.04 3.20 3.09 2r13A1 HIS 48 HD2 0.03 -0.01 -0.13 -0.04 6.97 6.81 2r13A1 HIS 48 HE1 0.02 0.01 0.01 -0.04 7.75 7.74 2r13A1 ILE 49 H 0.04 -0.09 0.09 -0.55 8.25 7.75 2r13A1 ILE 49 HA -0.03 0.07 0.35 -0.75 4.18 3.82 2r13A1 ILE 49 HB 0.08 -0.02 0.08 -0.04 1.89 1.99 2r13A1 ILE 49 HG12 0.03 0.08 -0.06 -0.04 1.49 1.50 2r13A1 ILE 49 HG13 0.06 -0.08 0.01 -0.04 1.21 1.16 2r13A1 ILE 49 HG23 0.02 0.01 -0.15 -0.04 0.93 0.77 2r13A1 ILE 49 HD13 -0.42 -0.01 -0.11 -0.04 0.88 0.30 2r13A1 GLN 50 H -0.03 0.15 0.18 -0.55 8.47 8.22 2r13A1 GLN 50 HA -0.01 0.01 0.37 -0.75 4.36 3.98 2r13A1 GLN 50 HB2 0.10 0.03 -0.32 -0.04 2.15 1.92 2r13A1 GLN 50 HB3 0.04 -0.02 0.20 -0.04 2.02 2.20 2r13A1 GLN 50 HG2 0.05 0.02 0.05 -0.04 2.40 2.49 2r13A1 GLN 50 HG3 0.13 -0.01 -0.02 -0.04 2.39 2.45 2r13A1 GLN 50 HE21 -0.03 0.04 -0.04 -0.04 6.97 6.89 2r13A1 GLN 50 HE22 0.25 -0.02 -0.08 -0.04 7.69 7.80 2r13A1 LYS 51 H -0.08 0.15 -0.15 -0.55 8.42 7.78 2r13A1 LYS 51 HA -0.05 0.25 0.27 -0.75 4.32 4.03 2r13A1 LYS 51 HB2 -0.08 -0.03 -0.02 -0.04 1.87 1.70 2r13A1 LYS 51 HB3 -0.04 0.02 0.01 -0.04 1.79 1.74 2r13A1 LYS 51 HG2 -0.08 -0.05 -0.61 -0.04 1.46 0.69 2r13A1 LYS 51 HG3 -0.04 0.05 -0.21 -0.04 1.46 1.22 2r13A1 LYS 51 HD2 -0.05 0.00 -0.09 -0.04 1.69 1.51 2r13A1 LYS 51 HD3 -0.07 0.10 -0.17 -0.04 1.68 1.49 2r13A1 LYS 51 HE2 -0.06 -0.29 -0.53 -0.04 2.99 2.06 2r13A1 LYS 51 HE3 -0.04 0.07 -0.31 -0.04 2.99 2.67 2r13A1 ASP 52 H -0.03 -0.03 -0.40 -0.55 8.40 7.39 2r13A1 ASP 52 HA -0.02 0.19 0.70 -0.75 4.63 4.75 2r13A1 ASP 52 HB2 -0.01 -0.03 -0.05 -0.04 2.71 2.58 2r13A1 ASP 52 HB3 -0.01 0.02 0.09 -0.04 2.70 2.75 2r13A1 ASN 53 H -0.02 0.46 -0.26 -0.55 8.53 8.17 2r13A1 ASN 53 HA -0.01 0.14 0.70 -0.75 4.76 4.83 2r13A1 ASN 53 HB2 0.00 -0.09 0.02 -0.04 2.88 2.77 2r13A1 ASN 53 HB3 0.01 0.18 0.12 -0.04 2.79 3.06 2r13A1 ASN 53 HD21 -0.03 0.03 -0.00 -0.04 7.03 6.98 2r13A1 ASN 53 HD22 -0.01 -0.03 -0.02 -0.04 7.74 7.64 2r13A1 PRO 54 HA -0.03 0.15 0.40 -0.51 4.44 4.45 2r13A1 PRO 54 HB2 -0.02 0.01 -0.02 -0.04 2.28 2.20 2r13A1 PRO 54 HB3 -0.02 0.03 0.06 -0.04 2.02 2.05 2r13A1 PRO 54 HG2 -0.02 0.01 0.04 -0.04 2.03 2.02 2r13A1 PRO 54 HG3 -0.02 0.03 0.06 -0.04 2.03 2.06 2r13A1 PRO 54 HD2 -0.02 0.04 0.21 -0.04 3.68 3.87 2r13A1 PRO 54 HD3 -0.02 0.27 0.18 -0.04 3.65 4.04 2r13A1 LYS 55 H -0.02 0.13 -0.36 -0.55 8.42 7.62 2r13A1 LYS 55 HA -0.03 0.09 0.46 -0.75 4.32 4.08 2r13A1 LYS 55 HB2 -0.02 0.12 -0.12 -0.04 1.87 1.80 2r13A1 LYS 55 HB3 -0.01 -0.05 0.01 -0.04 1.79 1.70 2r13A1 LYS 55 HG2 0.02 0.01 -0.37 -0.04 1.46 1.08 2r13A1 LYS 55 HG3 -0.01 0.02 -0.02 -0.04 1.46 1.41 2r13A1 LYS 55 HD2 0.01 -0.01 -0.08 -0.04 1.69 1.57 2r13A1 LYS 55 HD3 -0.01 0.01 -0.05 -0.04 1.68 1.59 2r13A1 LYS 55 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.88 2r13A1 LYS 55 HE3 -0.00 -0.03 -0.11 -0.04 2.99 2.81 2r13A1 ILE 56 H 0.03 0.18 0.01 -0.55 8.25 7.92 2r13A1 ILE 56 HA 0.05 0.07 0.37 -0.75 4.18 3.92 2r13A1 ILE 56 HB 0.44 -0.03 0.10 -0.04 1.89 2.35 2r13A1 ILE 56 HG12 0.12 -0.02 -0.06 -0.04 1.49 1.49 2r13A1 ILE 56 HG13 0.05 0.04 -0.10 -0.04 1.21 1.16 2r13A1 ILE 56 HG23 0.42 -0.02 -0.22 -0.04 0.93 1.08 2r13A1 ILE 56 HD13 0.16 0.04 -0.12 -0.04 0.88 0.91 2r13A1 VAL 57 H -0.05 0.28 0.25 -0.55 8.24 8.16 2r13A1 VAL 57 HA 0.09 0.15 0.85 -0.75 4.13 4.47 2r13A1 VAL 57 HB -0.05 -0.01 0.04 -0.04 2.12 2.05 2r13A1 VAL 57 HG13 -0.03 -0.01 -0.13 -0.04 0.97 0.76 2r13A1 VAL 57 HG23 0.02 0.04 -0.24 -0.04 0.95 0.73 2r13A1 HIS 58 H 0.06 0.23 0.15 -0.55 8.41 8.31 2r13A1 HIS 58 HA -0.22 0.19 0.88 -0.75 4.63 4.72 2r13A1 HIS 58 HB2 -0.17 -0.01 0.07 -0.04 3.26 3.10 2r13A1 HIS 58 HB3 -0.43 0.01 -0.03 -0.04 3.20 2.70 2r13A1 HIS 58 HD2 -0.10 0.02 0.02 -0.04 6.97 6.86 2r13A1 HIS 58 HE1 0.36 -0.03 -0.16 -0.04 7.75 7.88 2r13A1 ALA 59 H -0.44 0.27 0.10 -0.55 8.40 7.78 2r13A1 ALA 59 HA -0.17 0.15 0.87 -0.75 4.34 4.45 2r13A1 ALA 59 HB3 -0.12 0.02 -0.05 -0.04 1.41 1.21 2r13A1 PHE 60 H 0.02 0.24 0.12 -0.55 8.34 8.18 2r13A1 PHE 60 HA 0.02 0.19 0.93 -0.75 4.62 5.01 2r13A1 PHE 60 HB2 -0.01 -0.01 -0.06 -0.04 3.15 3.03 2r13A1 PHE 60 HB3 0.07 0.07 -0.10 -0.04 3.06 3.06 2r13A1 PHE 60 HD2 -0.09 0.02 -0.10 -0.04 7.28 7.06 2r13A1 PHE 60 HE2 -0.11 0.02 -0.09 -0.04 7.38 7.16 2r13A1 PHE 60 HZ -0.17 0.01 -0.05 -0.04 7.32 7.06 2r13A1 ASP 61 H 0.17 0.19 0.12 -0.55 8.40 8.34 2r13A1 ASP 61 HA 0.07 0.16 0.83 -0.75 4.63 4.93 2r13A1 ASP 61 HB2 0.08 0.00 0.13 -0.04 2.71 2.88 2r13A1 ASP 61 HB3 0.05 -0.02 0.06 -0.04 2.70 2.75 2r13A1 MET 62 H 0.06 0.21 0.14 -0.55 8.47 8.33 2r13A1 MET 62 HA 0.06 0.07 0.24 -0.75 4.52 4.15 2r13A1 MET 62 HB2 0.03 0.01 0.04 -0.04 2.15 2.19 2r13A1 MET 62 HB3 0.03 0.08 0.04 -0.04 2.03 2.14 2r13A1 MET 62 HG2 0.04 0.04 0.05 -0.04 2.63 2.72 2r13A1 MET 62 HG3 0.04 -0.07 0.17 -0.04 2.56 2.65 2r13A1 MET 62 HE3 0.02 0.00 -0.00 -0.04 2.10 2.08 2r13A1 GLU 63 H 0.04 0.01 -0.22 -0.55 8.60 7.88 2r13A1 GLU 63 HA 0.02 0.09 0.33 -0.75 4.29 3.98 2r13A1 GLU 63 HB2 0.04 -0.02 -0.03 -0.04 2.09 2.03 2r13A1 GLU 63 HB3 0.02 0.05 0.04 -0.04 1.99 2.06 2r13A1 GLU 63 HG2 0.02 0.04 0.02 -0.04 2.34 2.38 2r13A1 GLU 63 HG3 0.02 0.04 0.03 -0.04 2.34 2.40 2r13A1 ASP 64 H 0.07 0.38 -0.42 -0.55 8.40 7.88 2r13A1 ASP 64 HA 0.04 0.11 0.51 -0.75 4.63 4.54 2r13A1 ASP 64 HB2 0.13 0.05 0.07 -0.04 2.71 2.92 2r13A1 ASP 64 HB3 0.09 -0.03 0.07 -0.04 2.70 2.80 2r13A1 LEU 65 H 0.04 0.39 -0.16 -0.55 8.37 8.10 2r13A1 LEU 65 HA -0.01 -0.05 0.46 -0.75 4.35 3.99 2r13A1 LEU 65 HB2 0.03 0.16 0.11 -0.04 1.64 1.91 2r13A1 LEU 65 HB3 0.00 0.08 -0.13 -0.04 1.64 1.55 2r13A1 LEU 65 HG 0.01 -0.06 -0.07 -0.04 1.64 1.48 2r13A1 LEU 65 HD13 0.07 -0.01 -0.25 -0.04 0.93 0.71 2r13A1 LEU 65 HD23 0.10 -0.01 -0.12 -0.04 0.89 0.82 2r13A1 GLY 66 H -0.06 0.01 0.03 -0.55 8.43 7.86 2r13A1 GLY 66 HA2 -0.03 0.21 0.62 -0.51 4.01 4.30 2r13A1 GLY 66 HA3 -0.06 -0.07 0.40 -0.51 4.01 3.77 2r13A1 ASP 67 H -0.04 0.10 0.15 -0.55 8.40 8.06 2r13A1 ASP 67 HA -0.02 0.29 0.52 -0.75 4.63 4.66 2r13A1 ASP 67 HB2 -0.04 -0.05 0.16 -0.04 2.71 2.73 2r13A1 ASP 67 HB3 -0.03 -0.01 0.06 -0.04 2.70 2.68 2r13A1 LYS 68 H -0.07 0.14 -0.05 -0.55 8.42 7.89 2r13A1 LYS 68 HA -0.05 0.27 0.89 -0.75 4.32 4.68 2r13A1 LYS 68 HB2 -0.04 0.04 -0.24 -0.04 1.87 1.58 2r13A1 LYS 68 HB3 -0.07 -0.05 0.00 -0.04 1.79 1.63 2r13A1 LYS 68 HG2 -0.08 -0.01 -0.29 -0.04 1.46 1.04 2r13A1 LYS 68 HG3 -0.04 0.02 -0.08 -0.04 1.46 1.32 2r13A1 LYS 68 HD2 -0.04 0.01 -0.08 -0.04 1.69 1.54 2r13A1 LYS 68 HD3 -0.05 -0.03 -0.10 -0.04 1.68 1.46 2r13A1 LYS 68 HE2 -0.04 -0.04 -0.13 -0.04 2.99 2.74 2r13A1 LYS 68 HE3 -0.03 0.02 -0.09 -0.04 2.99 2.84 2r13A1 ALA 69 H -0.09 0.79 0.35 -0.55 8.40 8.90 2r13A1 ALA 69 HA -0.25 0.13 0.85 -0.75 4.34 4.32 2r13A1 ALA 69 HB3 -0.33 -0.00 0.03 -0.04 1.41 1.07 2r13A1 VAL 70 H -0.26 0.23 0.13 -0.55 8.24 7.79 2r13A1 VAL 70 HA -0.14 0.25 0.97 -0.75 4.13 4.46 2r13A1 VAL 70 HB -0.08 -0.00 0.19 -0.04 2.12 2.18 2r13A1 VAL 70 HG13 -0.03 -0.02 -0.13 -0.04 0.97 0.75 2r13A1 VAL 70 HG23 -0.08 0.02 -0.18 -0.04 0.95 0.67 2r13A1 TYR 71 H -0.02 0.90 0.36 -0.55 8.29 8.99 2r13A1 TYR 71 HA -0.25 0.15 0.93 -0.75 4.56 4.63 2r13A1 TYR 71 HB2 -0.15 -0.00 0.16 -0.04 3.06 3.03 2r13A1 TYR 71 HB3 -0.31 0.12 0.06 -0.04 2.98 2.80 2r13A1 TYR 71 HD2 -0.40 0.12 -0.09 -0.04 7.15 6.73 2r13A1 TYR 71 HE2 -0.61 0.01 -0.10 -0.04 6.85 6.10 2r13A1 CYS 72 H -0.29 0.62 0.13 -0.55 8.50 8.41 2r13A1 CYS 72 HA -0.04 -0.04 0.48 -0.75 4.58 4.22 2r13A1 CYS 72 HB2 -0.04 0.04 -0.35 -0.04 2.97 2.59 2r13A1 CYS 72 HB3 -0.33 0.15 -0.10 -0.04 2.97 2.65 2r13A1 ARG 73 H -0.02 0.08 0.09 -0.55 8.46 8.05 2r13A1 ARG 73 HA -0.08 0.27 0.84 -0.75 4.34 4.62 2r13A1 ARG 73 HB2 0.01 0.19 0.07 -0.04 1.90 2.13 2r13A1 ARG 73 HB3 0.07 0.03 0.18 -0.04 1.80 2.04 2r13A1 ARG 73 HG2 -0.02 0.07 -0.11 -0.04 1.67 1.57 2r13A1 ARG 73 HG3 -0.02 -0.08 -0.18 -0.04 1.67 1.35 2r13A1 ARG 73 HD2 0.04 -0.00 0.01 -0.04 3.22 3.22 2r13A1 ARG 73 HD3 0.01 -0.03 -0.05 -0.04 3.22 3.11 2r13A1 CYS 74 H 0.01 -0.16 -0.01 -0.55 8.50 7.79 2r13A1 CYS 74 HA 0.14 0.38 0.87 -0.75 4.58 5.21 2r13A1 CYS 74 HB2 -0.08 0.14 0.03 -0.04 2.97 3.03 2r13A1 CYS 74 HB3 0.07 0.01 -0.13 -0.04 2.97 2.88 2r13A1 TRP 75 H -0.10 -0.05 -0.09 -0.55 7.97 7.19 2r13A1 TRP 75 HA -0.32 0.02 0.22 -0.75 4.62 3.79 2r13A1 TRP 75 HB2 -0.11 0.33 -0.24 -0.04 3.23 3.17 2r13A1 TRP 75 HB3 -0.23 -0.09 0.14 -0.04 3.23 3.00 2r13A1 TRP 75 HD1 -0.01 0.06 -0.55 -0.04 7.22 6.68 2r13A1 TRP 75 HE1 0.06 0.09 -0.12 -0.04 10.20 10.19 2r13A1 TRP 75 HE3 -0.59 -0.08 -0.01 -0.04 7.59 6.87 2r13A1 TRP 75 HZ2 0.13 0.06 -0.01 -0.04 7.44 7.57 2r13A1 TRP 75 HZ3 -0.09 0.02 -0.07 -0.04 7.13 6.95 2r13A1 TRP 75 HH2 0.16 0.17 -0.01 -0.04 7.19 7.48 2r13A1 ARG 76 H 0.10 -0.23 -0.21 -0.55 8.46 7.57 2r13A1 ARG 76 HA 0.08 0.32 0.84 -0.75 4.34 4.82 2r13A1 ARG 76 HB2 0.08 -0.22 -0.21 -0.04 1.90 1.51 2r13A1 ARG 76 HB3 0.07 0.04 -0.01 -0.04 1.80 1.86 2r13A1 ARG 76 HG2 0.02 0.26 -0.34 -0.04 1.67 1.58 2r13A1 ARG 76 HG3 0.07 -0.04 -0.12 -0.04 1.67 1.54 2r13A1 ARG 76 HD2 0.07 -0.04 -0.02 -0.04 3.22 3.20 2r13A1 ARG 76 HD3 0.07 0.11 -0.06 -0.04 3.22 3.30 2r13A1 SER 77 H 0.15 -0.12 0.02 -0.55 8.46 7.97 2r13A1 SER 77 HA 0.08 0.01 0.41 -0.75 4.49 4.23 2r13A1 SER 77 HB2 0.11 -0.23 0.17 -0.04 3.95 3.96 2r13A1 SER 77 HB3 0.21 0.07 0.09 -0.04 3.93 4.25 2r13A1 LYS 78 H 0.07 0.13 0.21 -0.55 8.42 8.27 2r13A1 LYS 78 HA 0.09 0.17 0.55 -0.75 4.32 4.38 2r13A1 LYS 78 HB2 0.05 -0.04 0.10 -0.04 1.87 1.93 2r13A1 LYS 78 HB3 0.06 0.07 0.11 -0.04 1.79 1.98 2r13A1 LYS 78 HG2 0.05 0.06 0.06 -0.04 1.46 1.59 2r13A1 LYS 78 HG3 0.04 -0.04 0.11 -0.04 1.46 1.53 2r13A1 LYS 78 HD2 0.02 -0.02 0.04 -0.04 1.69 1.69 2r13A1 LYS 78 HD3 0.03 0.03 0.03 -0.04 1.68 1.73 2r13A1 LYS 78 HE2 0.02 0.03 0.02 -0.04 2.99 3.01 2r13A1 LYS 78 HE3 0.02 -0.03 0.03 -0.04 2.99 2.97 2r13A1 LYS 79 H 0.10 -0.11 -0.33 -0.55 8.42 7.52 2r13A1 LYS 79 HA 0.11 0.29 0.79 -0.75 4.32 4.76 2r13A1 LYS 79 HB2 0.08 -0.05 -0.13 -0.04 1.87 1.73 2r13A1 LYS 79 HB3 0.11 0.02 0.09 -0.04 1.79 1.97 2r13A1 LYS 79 HG2 0.04 0.11 -0.08 -0.04 1.46 1.49 2r13A1 LYS 79 HG3 0.04 -0.12 -0.17 -0.04 1.46 1.18 2r13A1 LYS 79 HD2 0.00 -0.04 -0.06 -0.04 1.69 1.55 2r13A1 LYS 79 HD3 -0.02 0.02 -0.03 -0.04 1.68 1.61 2r13A1 LYS 79 HE2 -0.01 0.04 -0.02 -0.04 2.99 2.95 2r13A1 LYS 79 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 2r13A1 PHE 80 H 0.22 0.28 -0.41 -0.55 8.34 7.89 2r13A1 PHE 80 HA -0.13 -0.08 0.34 -0.75 4.62 4.00 2r13A1 PHE 80 HB2 -0.03 0.12 0.05 -0.04 3.15 3.25 2r13A1 PHE 80 HB3 -0.00 0.06 -0.05 -0.04 3.06 3.02 2r13A1 PHE 80 HD2 -0.15 -0.09 -0.14 -0.04 7.28 6.86 2r13A1 PHE 80 HE2 -0.59 -0.05 -0.12 -0.04 7.38 6.58 2r13A1 PHE 80 HZ -2.04 0.09 -0.04 -0.04 7.32 5.30 2r13A1 PRO 81 HA -2.53 -0.03 0.30 -0.51 4.44 1.68 2r13A1 PRO 81 HB2 -0.88 -0.00 0.09 -0.04 2.28 1.44 2r13A1 PRO 81 HB3 -1.71 0.04 0.07 -0.04 2.02 0.38 2r13A1 PRO 81 HG2 -1.04 0.02 -0.03 -0.04 2.03 0.94 2r13A1 PRO 81 HG3 -0.55 0.03 0.05 -0.04 2.03 1.52 2r13A1 PRO 81 HD2 -0.16 0.16 0.06 -0.04 3.68 3.70 2r13A1 PRO 81 HD3 -0.23 0.11 0.39 -0.04 3.65 3.89 2r13A1 PHE 82 H -0.21 0.68 0.20 -0.55 8.34 8.46 2r13A1 PHE 82 HA -0.26 0.16 0.99 -0.75 4.62 4.76 2r13A1 PHE 82 HB2 -0.13 0.07 0.05 -0.04 3.15 3.10 2r13A1 PHE 82 HB3 -0.21 0.07 0.14 -0.04 3.06 3.02 2r13A1 PHE 82 HD2 -0.34 0.10 0.00 -0.04 7.28 7.00 2r13A1 PHE 82 HE2 -0.31 0.00 -0.04 -0.04 7.38 6.99 2r13A1 PHE 82 HZ -0.32 0.02 -0.04 -0.04 7.32 6.93 2r13A1 CYS 83 H -0.01 0.76 0.26 -0.55 8.50 8.96 2r13A1 CYS 83 HA 0.05 -0.14 0.56 -0.75 4.58 4.30 2r13A1 CYS 83 HB2 0.02 -0.00 -0.30 -0.04 2.97 2.64 2r13A1 CYS 83 HB3 0.01 0.17 -0.08 -0.04 2.97 3.03 2r13A1 ASP 84 H 0.06 -0.07 0.19 -0.55 8.40 8.03 2r13A1 ASP 84 HA 0.01 0.37 0.88 -0.75 4.63 5.13 2r13A1 ASP 84 HB2 0.01 0.15 0.17 -0.04 2.71 3.00 2r13A1 ASP 84 HB3 0.04 0.06 -0.05 -0.04 2.70 2.70 2r13A1 GLY 85 H 0.04 0.00 -0.01 -0.55 8.43 7.92 2r13A1 GLY 85 HA2 -0.40 0.06 0.30 -0.51 4.01 3.46 2r13A1 GLY 85 HA3 -0.14 0.30 0.54 -0.51 4.01 4.20 2r13A1 ALA 86 H -0.04 -0.02 -0.24 -0.55 8.40 7.55 2r13A1 ALA 86 HA -0.04 0.19 0.38 -0.75 4.34 4.12 2r13A1 ALA 86 HB3 0.04 0.01 -0.11 -0.04 1.41 1.31 2r13A1 HIS 87 H -0.07 -0.04 -0.37 -0.55 8.41 7.39 2r13A1 HIS 87 HA 0.12 0.06 0.34 -0.75 4.63 4.39 2r13A1 HIS 87 HB2 0.09 0.27 -0.05 -0.04 3.26 3.53 2r13A1 HIS 87 HB3 0.05 -0.16 -0.03 -0.04 3.20 3.03 2r13A1 HIS 87 HD2 0.03 -0.20 -0.01 -0.04 6.97 6.73 2r13A1 HIS 87 HE1 0.02 0.10 -0.01 -0.04 7.75 7.81 2r13A1 THR 88 H -0.37 0.46 -0.33 -0.55 8.28 7.49 2r13A1 THR 88 HA 0.08 0.10 0.35 -0.75 4.39 4.17 2r13A1 THR 88 HB -0.01 0.03 0.06 -0.04 4.32 4.36 2r13A1 THR 88 HG23 -0.15 0.01 0.05 -0.04 1.22 1.08 2r13A1 LYS 89 H -0.01 0.22 -0.15 -0.55 8.42 7.93 2r13A1 LYS 89 HA 0.01 0.09 0.53 -0.75 4.32 4.20 2r13A1 LYS 89 HB2 0.04 0.10 0.15 -0.04 1.87 2.12 2r13A1 LYS 89 HB3 0.03 0.03 -0.00 -0.04 1.79 1.80 2r13A1 LYS 89 HG2 -0.00 0.02 0.02 -0.04 1.46 1.46 2r13A1 LYS 89 HG3 -0.01 -0.04 0.05 -0.04 1.46 1.42 2r13A1 LYS 89 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 2r13A1 LYS 89 HD3 0.01 0.03 0.01 -0.04 1.68 1.69 2r13A1 LYS 89 HE2 -0.00 0.02 -0.00 -0.04 2.99 2.97 2r13A1 LYS 89 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 2r13A1 HIS 90 H 0.16 0.32 -0.08 -0.55 8.41 8.27 2r13A1 HIS 90 HA 0.04 0.08 0.43 -0.75 4.63 4.43 2r13A1 HIS 90 HB2 0.07 -0.00 0.05 -0.04 3.26 3.34 2r13A1 HIS 90 HB3 0.09 -0.01 0.13 -0.04 3.20 3.37 2r13A1 HIS 90 HD2 0.09 -0.05 -0.14 -0.04 6.97 6.82 2r13A1 HIS 90 HE1 0.05 0.08 -0.01 -0.04 7.75 7.83 2r13A1 ASN 91 H 0.13 0.67 -0.14 -0.55 8.53 8.64 2r13A1 ASN 91 HA -0.11 -0.10 0.29 -0.75 4.76 4.09 2r13A1 ASN 91 HB2 0.09 0.04 0.10 -0.04 2.88 3.07 2r13A1 ASN 91 HB3 0.04 0.15 -0.05 -0.04 2.79 2.89 2r13A1 ASN 91 HD21 0.14 0.53 -0.04 -0.04 7.03 7.62 2r13A1 ASN 91 HD22 0.16 -0.06 -0.10 -0.04 7.74 7.70 2r13A1 GLU 92 H 0.00 0.43 -0.18 -0.55 8.60 8.31 2r13A1 GLU 92 HA -0.01 0.00 0.49 -0.75 4.29 4.02 2r13A1 GLU 92 HB2 -0.00 0.00 0.08 -0.04 2.09 2.13 2r13A1 GLU 92 HB3 0.00 -0.01 0.13 -0.04 1.99 2.08 2r13A1 GLU 92 HG2 0.00 0.07 0.32 -0.04 2.34 2.69 2r13A1 GLU 92 HG3 -0.00 -0.00 -0.00 -0.04 2.34 2.29 2r13A1 GLU 93 H -0.04 0.50 -0.17 -0.55 8.60 8.34 2r13A1 GLU 93 HA -0.02 0.07 0.42 -0.75 4.29 4.01 2r13A1 GLU 93 HB2 -0.03 0.06 0.16 -0.04 2.09 2.24 2r13A1 GLU 93 HB3 -0.01 -0.03 0.05 -0.04 1.99 1.95 2r13A1 GLU 93 HG2 -0.00 -0.02 0.03 -0.04 2.34 2.30 2r13A1 GLU 93 HG3 -0.00 -0.01 0.07 -0.04 2.34 2.36 2r13A1 THR 94 H -0.16 0.33 -0.11 -0.55 8.28 7.79 2r13A1 THR 94 HA -0.06 0.20 0.76 -0.75 4.39 4.54 2r13A1 THR 94 HB -0.09 -0.02 0.10 -0.04 4.32 4.27 2r13A1 THR 94 HG23 -0.10 0.00 -0.02 -0.04 1.22 1.06 2r13A1 GLY 95 H -0.08 0.30 -0.11 -0.55 8.43 7.99 2r13A1 GLY 95 HA2 -0.02 0.06 0.37 -0.51 4.01 3.91 2r13A1 GLY 95 HA3 -0.02 0.05 0.57 -0.51 4.01 4.10 2r13A1 ASP 96 H -0.13 -0.02 -0.14 -0.55 8.40 7.57 2r13A1 ASP 96 HA 0.02 0.13 0.41 -0.75 4.63 4.44 2r13A1 ASP 96 HB2 -0.10 0.07 -0.02 -0.04 2.71 2.62 2r13A1 ASP 96 HB3 0.04 -0.10 -0.08 -0.04 2.70 2.53 2r13A1 ASN 97 H 0.09 0.09 0.07 -0.55 8.53 8.23 2r13A1 ASN 97 HA 0.06 0.18 0.73 -0.75 4.76 4.98 2r13A1 ASN 97 HB2 0.03 -0.01 0.13 -0.04 2.88 3.00 2r13A1 ASN 97 HB3 0.03 0.12 -0.18 -0.04 2.79 2.72 2r13A1 ASN 97 HD21 0.03 -0.01 -0.00 -0.04 7.03 7.00 2r13A1 ASN 97 HD22 0.02 0.01 0.02 -0.04 7.74 7.75 2r13A1 VAL 98 H 0.16 0.05 0.01 -0.55 8.24 7.90 2r13A1 VAL 98 HA 0.05 0.22 0.75 -0.75 4.13 4.40 2r13A1 VAL 98 HB 0.06 0.04 0.02 -0.04 2.12 2.21 2r13A1 VAL 98 HG13 0.10 0.00 0.00 -0.04 0.97 1.04 2r13A1 VAL 98 HG23 0.17 -0.03 -0.06 -0.04 0.95 0.99 2r13A1 GLY 99 H -0.02 0.34 0.22 -0.55 8.43 8.42 2r13A1 GLY 99 HA2 -0.41 -0.03 0.53 -0.51 4.01 3.58 2r13A1 GLY 99 HA3 -0.20 0.13 0.27 -0.51 4.01 3.70 2r13A1 PRO 100 HA -0.05 0.06 0.49 -0.51 4.44 4.42 2r13A1 PRO 100 HB2 -0.04 0.07 -0.06 -0.04 2.28 2.22 2r13A1 PRO 100 HB3 -0.04 -0.18 -0.04 -0.04 2.02 1.71 2r13A1 PRO 100 HG2 -0.08 0.10 -0.06 -0.04 2.03 1.96 2r13A1 PRO 100 HG3 -0.05 -0.02 -0.02 -0.04 2.03 1.90 2r13A1 PRO 100 HD2 -0.30 0.19 0.15 -0.04 3.68 3.69 2r13A1 PRO 100 HD3 -0.80 -0.00 0.15 -0.04 3.65 2.96 2r13A1 LEU 101 H 0.01 0.55 0.31 -0.55 8.37 8.70 2r13A1 LEU 101 HA 0.01 0.18 0.88 -0.75 4.35 4.67 2r13A1 LEU 101 HB2 0.01 0.05 0.04 -0.04 1.64 1.71 2r13A1 LEU 101 HB3 0.06 -0.05 0.14 -0.04 1.64 1.75 2r13A1 LEU 101 HG 0.07 0.05 -0.31 -0.04 1.64 1.41 2r13A1 LEU 101 HD13 0.02 0.01 0.03 -0.04 0.93 0.95 2r13A1 LEU 101 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.77 2r13A1 ILE 102 H 0.02 0.24 0.16 -0.55 8.25 8.11 2r13A1 ILE 102 HA -0.00 0.29 1.13 -0.75 4.18 4.84 2r13A1 ILE 102 HB -0.00 0.01 0.09 -0.04 1.89 1.94 2r13A1 ILE 102 HG12 -0.04 -0.01 -0.10 -0.04 1.49 1.31 2r13A1 ILE 102 HG13 -0.02 -0.11 -0.37 -0.04 1.21 0.67 2r13A1 ILE 102 HG23 -0.02 0.00 -0.19 -0.04 0.93 0.68 2r13A1 ILE 102 HD13 -0.02 0.01 -0.08 -0.04 0.88 0.75 2r13A1 ILE 103 H 0.02 0.61 0.35 -0.55 8.25 8.68 2r13A1 ILE 103 HA 0.04 0.16 0.89 -0.75 4.18 4.52 2r13A1 ILE 103 HB 0.15 -0.06 0.11 -0.04 1.89 2.05 2r13A1 ILE 103 HG12 0.21 -0.06 -0.28 -0.04 1.49 1.32 2r13A1 ILE 103 HG13 0.14 -0.01 -0.07 -0.04 1.21 1.23 2r13A1 ILE 103 HG23 0.06 0.02 -0.10 -0.04 0.93 0.86 2r13A1 ILE 103 HD13 0.05 0.05 -0.03 -0.04 0.88 0.91 2r13A1 LYS 104 H 0.01 0.24 0.16 -0.55 8.42 8.27 2r13A1 LYS 104 HA -0.01 0.28 1.07 -0.75 4.32 4.90 2r13A1 LYS 104 HB2 -0.01 0.05 0.09 -0.04 1.87 1.96 2r13A1 LYS 104 HB3 -0.02 -0.05 -0.05 -0.04 1.79 1.63 2r13A1 LYS 104 HG2 0.00 -0.06 0.01 -0.04 1.46 1.37 2r13A1 LYS 104 HG3 -0.00 0.02 -0.06 -0.04 1.46 1.38 2r13A1 LYS 104 HD2 -0.01 0.02 -0.05 -0.04 1.69 1.61 2r13A1 LYS 104 HD3 -0.01 -0.03 -0.10 -0.04 1.68 1.49 2r13A1 LYS 104 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 2r13A1 LYS 104 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.93 2r13A1 LYS 105 H -0.01 0.87 0.28 -0.55 8.42 9.00 2r13A1 LYS 105 HA 0.00 0.14 0.64 -0.75 4.32 4.35