============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 6 0.840 2.020 -12.935 5.480 -99.200 -91.000 TYR 10 0.840 -16.102 -8.103 1.800 -99.200 -91.000 PHE 15 1.000 0.286 -3.018 -1.659 -99.200 -91.000 HIS 16 0.900 4.869 0.463 5.453 -99.200 -91.000 TRP 28 1.040 2.015 2.442 -5.568 -99.200 -91.000 TRP6 28 1.020 3.006 0.628 -4.430 -99.200 -91.000 PHE 43 1.000 -4.404 8.100 -4.603 -99.200 -91.000 PHE 46 1.000 -4.798 5.120 -14.020 -99.200 -91.000 PHE 49 1.000 -7.614 -1.824 -7.355 -99.200 -91.000 TYR 54 0.840 -7.708 6.354 2.358 -99.200 -91.000 TYR 65 0.840 -9.013 1.461 3.288 -99.200 -91.000 TYR 75 0.840 -1.495 -5.342 -6.063 -99.200 -91.000 PHE 88 1.000 6.722 -3.518 -0.986 -99.200 -91.000 PHE 89 1.000 3.211 -12.720 -5.294 -99.200 -91.000 TYR 91 0.840 1.460 -14.609 -1.180 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ci5A4 SER 1 HA 0.02 -0.05 0.24 -0.75 4.49 3.95 1ci5A4 SER 1 HB2 0.01 -0.00 0.09 -0.04 3.95 4.01 1ci5A4 SER 1 HB3 0.02 -0.06 0.08 -0.04 3.93 3.92 1ci5A4 SER 2 H 0.01 0.09 0.13 -0.55 8.46 8.14 1ci5A4 SER 2 HA 0.01 0.01 0.66 -0.75 4.49 4.42 1ci5A4 SER 2 HB2 0.02 -0.04 0.21 -0.04 3.95 4.10 1ci5A4 SER 2 HB3 0.03 0.01 0.24 -0.04 3.93 4.17 1ci5A4 GLN 3 H -0.23 0.32 0.24 -0.55 8.47 8.25 1ci5A4 GLN 3 HA -0.21 0.14 0.82 -0.75 4.36 4.37 1ci5A4 GLN 3 HB2 -0.78 0.05 -0.19 -0.04 2.15 1.19 1ci5A4 GLN 3 HB3 -1.81 -0.06 0.03 -0.04 2.02 0.14 1ci5A4 GLN 3 HG2 -0.25 -0.02 -0.05 -0.04 2.40 2.04 1ci5A4 GLN 3 HG3 -0.18 -0.00 0.12 -0.04 2.39 2.28 1ci5A4 GLN 3 HE21 -0.03 -0.03 -0.05 -0.04 6.97 6.82 1ci5A4 GLN 3 HE22 0.10 -0.01 -0.05 -0.04 7.69 7.68 1ci5A4 GLN 4 H -0.09 0.17 0.16 -0.55 8.47 8.17 1ci5A4 GLN 4 HA 0.11 0.16 0.87 -0.75 4.36 4.75 1ci5A4 GLN 4 HB2 -0.11 -0.03 0.13 -0.04 2.15 2.11 1ci5A4 GLN 4 HB3 -0.19 0.08 0.01 -0.04 2.02 1.87 1ci5A4 GLN 4 HG2 -0.11 0.01 -0.00 -0.04 2.40 2.26 1ci5A4 GLN 4 HG3 0.13 0.01 0.01 -0.04 2.39 2.50 1ci5A4 GLN 4 HE21 -0.05 0.02 0.06 -0.04 6.97 6.96 1ci5A4 GLN 4 HE22 -0.02 0.10 -0.01 -0.04 7.69 7.71 1ci5A4 ILE 5 H 0.14 1.07 0.44 -0.55 8.25 9.35 1ci5A4 ILE 5 HA 0.15 0.16 0.95 -0.75 4.18 4.69 1ci5A4 ILE 5 HB 0.28 -0.09 -0.02 -0.04 1.89 2.01 1ci5A4 ILE 5 HG12 0.22 0.05 -0.25 -0.04 1.49 1.47 1ci5A4 ILE 5 HG13 0.58 -0.02 -0.15 -0.04 1.21 1.57 1ci5A4 ILE 5 HG23 0.28 0.01 -0.02 -0.04 0.93 1.16 1ci5A4 ILE 5 HD13 0.35 0.05 -0.12 -0.04 0.88 1.12 1ci5A4 TYR 6 H 0.26 0.17 0.17 -0.55 8.29 8.34 1ci5A4 TYR 6 HA 0.11 0.17 0.97 -0.75 4.56 5.05 1ci5A4 TYR 6 HB2 0.04 -0.03 0.19 -0.04 3.06 3.22 1ci5A4 TYR 6 HB3 0.03 0.03 0.01 -0.04 2.98 3.01 1ci5A4 TYR 6 HD2 0.00 0.02 -0.03 -0.04 7.15 7.10 1ci5A4 TYR 6 HE2 -0.08 0.00 -0.05 -0.04 6.85 6.68 1ci5A4 GLY 7 H 0.17 0.72 0.34 -0.55 8.43 9.12 1ci5A4 GLY 7 HA2 0.10 0.25 0.89 -0.51 4.01 4.73 1ci5A4 GLY 7 HA3 0.12 -0.03 0.18 -0.51 4.01 3.76 1ci5A4 VAL 8 H 0.06 0.24 0.04 -0.55 8.24 8.04 1ci5A4 VAL 8 HA 0.09 0.04 0.79 -0.75 4.13 4.30 1ci5A4 VAL 8 HB 0.06 0.21 -0.24 -0.04 2.12 2.10 1ci5A4 VAL 8 HG13 0.07 -0.00 -0.31 -0.04 0.97 0.68 1ci5A4 VAL 8 HG23 0.03 -0.01 -0.07 -0.04 0.95 0.86 1ci5A4 LYS 9 H 0.09 0.69 0.18 -0.55 8.42 8.83 1ci5A4 LYS 9 HA 0.13 -0.02 0.16 -0.75 4.32 3.84 1ci5A4 LYS 9 HB2 0.10 0.08 0.15 -0.04 1.87 2.16 1ci5A4 LYS 9 HB3 0.21 0.04 -0.02 -0.04 1.79 1.98 1ci5A4 LYS 9 HG2 0.12 -0.10 -0.20 -0.04 1.46 1.24 1ci5A4 LYS 9 HG3 0.09 0.02 -0.10 -0.04 1.46 1.43 1ci5A4 LYS 9 HD2 0.25 0.14 0.11 -0.04 1.69 2.15 1ci5A4 LYS 9 HD3 0.12 -0.24 0.07 -0.04 1.68 1.59 1ci5A4 LYS 9 HE2 0.08 0.05 -0.00 -0.04 2.99 3.07 1ci5A4 LYS 9 HE3 0.12 0.02 0.01 -0.04 2.99 3.11 1ci5A4 TYR 10 H 0.13 0.56 0.39 -0.55 8.29 8.83 1ci5A4 TYR 10 HA 0.01 -0.03 0.48 -0.75 4.56 4.27 1ci5A4 TYR 10 HB2 0.01 0.18 -0.28 -0.04 3.06 2.93 1ci5A4 TYR 10 HB3 -0.00 -0.01 0.29 -0.04 2.98 3.21 1ci5A4 TYR 10 HD2 0.02 -0.03 0.02 -0.04 7.15 7.11 1ci5A4 TYR 10 HE2 0.02 -0.02 0.02 -0.04 6.85 6.83 1ci5A4 GLY 11 H 0.05 0.05 -0.07 -0.55 8.43 7.92 1ci5A4 GLY 11 HA2 -0.04 0.20 0.92 -0.51 4.01 4.58 1ci5A4 GLY 11 HA3 -0.00 0.06 0.30 -0.51 4.01 3.86 1ci5A4 ASN 12 H -0.11 0.17 0.20 -0.55 8.53 8.24 1ci5A4 ASN 12 HA -0.20 0.30 0.99 -0.75 4.76 5.10 1ci5A4 ASN 12 HB2 -0.23 -0.04 0.04 -0.04 2.88 2.60 1ci5A4 ASN 12 HB3 -0.32 0.08 0.06 -0.04 2.79 2.57 1ci5A4 ASN 12 HD21 -0.32 -0.01 -0.02 -0.04 7.03 6.64 1ci5A4 ASN 12 HD22 -0.51 0.02 -0.05 -0.04 7.74 7.16 1ci5A4 VAL 13 H -0.15 0.61 0.22 -0.55 8.24 8.37 1ci5A4 VAL 13 HA -0.08 0.11 0.59 -0.75 4.13 3.99 1ci5A4 VAL 13 HB -0.13 -0.01 -0.18 -0.04 2.12 1.75 1ci5A4 VAL 13 HG13 0.09 0.01 -0.06 -0.04 0.97 0.96 1ci5A4 VAL 13 HG23 -0.02 0.02 -0.45 -0.04 0.95 0.46 1ci5A4 THR 14 H -0.13 0.21 0.18 -0.55 8.28 7.99 1ci5A4 THR 14 HA -0.65 0.30 1.19 -0.75 4.39 4.48 1ci5A4 THR 14 HB -0.24 -0.02 0.01 -0.04 4.32 4.02 1ci5A4 THR 14 HG23 -0.52 -0.02 -0.30 -0.04 1.22 0.34 1ci5A4 PHE 15 H -0.62 1.01 0.29 -0.55 8.34 8.46 1ci5A4 PHE 15 HA 0.05 0.16 0.94 -0.75 4.62 5.02 1ci5A4 PHE 15 HB2 -0.88 -0.13 0.24 -0.04 3.15 2.34 1ci5A4 PHE 15 HB3 -0.23 0.05 0.05 -0.04 3.06 2.88 1ci5A4 PHE 15 HD2 -0.69 0.06 -0.21 -0.04 7.28 6.40 1ci5A4 PHE 15 HE2 -0.43 -0.02 -0.17 -0.04 7.38 6.71 1ci5A4 PHE 15 HZ -0.64 0.02 -0.13 -0.04 7.32 6.53 1ci5A4 HIS 16 H 0.28 0.20 0.00 -0.55 8.41 8.35 1ci5A4 HIS 16 HA 0.07 -0.03 0.40 -0.75 4.63 4.32 1ci5A4 HIS 16 HB2 0.28 0.03 0.03 -0.04 3.26 3.57 1ci5A4 HIS 16 HB3 0.14 0.03 -0.07 -0.04 3.20 3.26 1ci5A4 HIS 16 HD2 0.17 0.05 -0.01 -0.04 6.97 7.14 1ci5A4 HIS 16 HE1 0.02 0.01 -0.06 -0.04 7.75 7.68 1ci5A4 VAL 17 H 0.17 0.10 0.13 -0.55 8.24 8.10 1ci5A4 VAL 17 HA 0.07 0.24 0.88 -0.75 4.13 4.57 1ci5A4 VAL 17 HB 0.09 0.19 0.14 -0.04 2.12 2.49 1ci5A4 VAL 17 HG13 -0.01 -0.01 -0.10 -0.04 0.97 0.80 1ci5A4 VAL 17 HG23 0.21 -0.01 -0.42 -0.04 0.95 0.69 1ci5A4 PRO 18 HA 0.07 0.10 0.39 -0.51 4.44 4.49 1ci5A4 PRO 18 HB2 0.05 0.02 0.21 -0.04 2.28 2.52 1ci5A4 PRO 18 HB3 0.09 0.04 0.06 -0.04 2.02 2.17 1ci5A4 PRO 18 HG2 0.06 -0.01 0.05 -0.04 2.03 2.09 1ci5A4 PRO 18 HG3 0.12 0.09 0.06 -0.04 2.03 2.25 1ci5A4 PRO 18 HD2 0.07 0.07 0.11 -0.04 3.68 3.88 1ci5A4 PRO 18 HD3 0.19 0.21 0.07 -0.04 3.65 4.08 1ci5A4 SER 19 H 0.05 0.61 -0.27 -0.55 8.46 8.30 1ci5A4 SER 19 HA 0.02 0.11 0.82 -0.75 4.49 4.69 1ci5A4 SER 19 HB2 0.01 -0.07 -0.12 -0.04 3.95 3.73 1ci5A4 SER 19 HB3 0.03 0.04 0.13 -0.04 3.93 4.08 1ci5A4 ASN 20 H 0.02 0.23 0.03 -0.55 8.53 8.26 1ci5A4 ASN 20 HA 0.02 0.03 0.29 -0.75 4.76 4.35 1ci5A4 ASN 20 HB2 0.01 0.01 0.00 -0.04 2.88 2.86 1ci5A4 ASN 20 HB3 0.02 0.01 0.08 -0.04 2.79 2.86 1ci5A4 ASN 20 HD21 0.01 0.04 0.08 -0.04 7.03 7.13 1ci5A4 ASN 20 HD22 0.01 0.05 0.04 -0.04 7.74 7.80 1ci5A4 GLN 21 H 0.01 -0.01 -0.28 -0.55 8.47 7.65 1ci5A4 GLN 21 HA 0.01 0.18 0.72 -0.75 4.36 4.52 1ci5A4 GLN 21 HB2 0.01 -0.07 0.03 -0.04 2.15 2.07 1ci5A4 GLN 21 HB3 0.01 0.07 -0.11 -0.04 2.02 1.95 1ci5A4 GLN 21 HG2 0.01 0.01 -0.07 -0.04 2.40 2.30 1ci5A4 GLN 21 HG3 0.01 -0.02 -0.02 -0.04 2.39 2.31 1ci5A4 GLN 21 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.88 1ci5A4 GLN 21 HE22 0.01 -0.02 0.00 -0.04 7.69 7.64 1ci5A4 PRO 22 HA 0.01 0.21 0.40 -0.51 4.44 4.56 1ci5A4 PRO 22 HB2 0.01 -0.07 0.04 -0.04 2.28 2.22 1ci5A4 PRO 22 HB3 0.01 0.07 0.08 -0.04 2.02 2.15 1ci5A4 PRO 22 HG2 0.01 -0.00 0.09 -0.04 2.03 2.08 1ci5A4 PRO 22 HG3 0.01 0.04 0.08 -0.04 2.03 2.13 1ci5A4 PRO 22 HD2 0.01 0.04 0.18 -0.04 3.68 3.87 1ci5A4 PRO 22 HD3 0.01 0.21 0.25 -0.04 3.65 4.08 1ci5A4 LEU 23 H 0.02 0.36 0.25 -0.55 8.37 8.45 1ci5A4 LEU 23 HA 0.01 -0.01 0.45 -0.75 4.35 4.05 1ci5A4 LEU 23 HB2 0.02 -0.12 -0.26 -0.04 1.64 1.24 1ci5A4 LEU 23 HB3 0.01 -0.04 -0.26 -0.04 1.64 1.31 1ci5A4 LEU 23 HG 0.02 0.11 -0.15 -0.04 1.64 1.58 1ci5A4 LEU 23 HD13 0.00 0.05 -0.11 -0.04 0.93 0.83 1ci5A4 LEU 23 HD23 -0.01 0.01 -0.11 -0.04 0.89 0.74 1ci5A4 LYS 24 H 0.01 0.18 0.19 -0.55 8.42 8.25 1ci5A4 LYS 24 HA 0.02 0.14 0.54 -0.75 4.32 4.27 1ci5A4 LYS 24 HB2 0.01 0.13 0.11 -0.04 1.87 2.08 1ci5A4 LYS 24 HB3 0.01 -0.01 0.04 -0.04 1.79 1.79 1ci5A4 LYS 24 HG2 0.01 -0.15 0.06 -0.04 1.46 1.34 1ci5A4 LYS 24 HG3 0.01 0.03 0.06 -0.04 1.46 1.52 1ci5A4 LYS 24 HD2 0.01 0.02 0.00 -0.04 1.69 1.68 1ci5A4 LYS 24 HD3 0.01 0.07 0.01 -0.04 1.68 1.73 1ci5A4 LYS 24 HE2 0.01 0.03 0.01 -0.04 2.99 3.00 1ci5A4 LYS 24 HE3 0.01 -0.08 0.02 -0.04 2.99 2.91 1ci5A4 GLU 25 H 0.01 0.06 -0.01 -0.55 8.60 8.12 1ci5A4 GLU 25 HA 0.03 0.34 0.78 -0.75 4.29 4.69 1ci5A4 GLU 25 HB2 0.02 -0.10 -0.01 -0.04 2.09 1.95 1ci5A4 GLU 25 HB3 0.01 -0.05 0.22 -0.04 1.99 2.13 1ci5A4 GLU 25 HG2 0.02 0.07 -0.04 -0.04 2.34 2.35 1ci5A4 GLU 25 HG3 0.03 0.04 0.24 -0.04 2.34 2.61 1ci5A4 VAL 26 H 0.05 0.23 0.12 -0.55 8.24 8.09 1ci5A4 VAL 26 HA -0.04 0.32 1.13 -0.75 4.13 4.79 1ci5A4 VAL 26 HB 0.04 -0.06 -0.16 -0.04 2.12 1.90 1ci5A4 VAL 26 HG13 0.20 -0.04 -0.13 -0.04 0.97 0.96 1ci5A4 VAL 26 HG23 -0.10 0.01 0.05 -0.04 0.95 0.86 1ci5A4 LEU 27 H -0.16 0.66 0.39 -0.55 8.37 8.71 1ci5A4 LEU 27 HA 0.13 0.16 1.06 -0.75 4.35 4.94 1ci5A4 LEU 27 HB2 0.04 0.05 -0.07 -0.04 1.64 1.62 1ci5A4 LEU 27 HB3 -0.04 -0.04 0.11 -0.04 1.64 1.63 1ci5A4 LEU 27 HG 0.02 -0.03 -0.27 -0.04 1.64 1.32 1ci5A4 LEU 27 HD13 0.19 0.02 0.10 -0.04 0.93 1.20 1ci5A4 LEU 27 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.80 1ci5A4 TRP 28 H 0.33 0.75 0.39 -0.55 7.97 8.89 1ci5A4 TRP 28 HA 0.04 0.29 1.22 -0.75 4.62 5.43 1ci5A4 TRP 28 HB2 0.07 -0.12 0.17 -0.04 3.23 3.31 1ci5A4 TRP 28 HB3 0.10 0.04 0.02 -0.04 3.23 3.35 1ci5A4 TRP 28 HD1 -0.02 -0.06 -0.21 -0.04 7.22 6.89 1ci5A4 TRP 28 HE1 -0.08 0.38 0.00 -0.04 10.20 10.46 1ci5A4 TRP 28 HE3 0.06 0.05 -0.11 -0.04 7.59 7.55 1ci5A4 TRP 28 HZ2 -0.12 0.08 -0.05 -0.04 7.44 7.31 1ci5A4 TRP 28 HZ3 -0.29 -0.00 -0.09 -0.04 7.13 6.70 1ci5A4 TRP 28 HH2 -0.43 0.05 -0.09 -0.04 7.19 6.67 1ci5A4 LYS 29 H 0.19 0.97 0.51 -0.55 8.42 9.54 1ci5A4 LYS 29 HA 0.16 -0.07 1.11 -0.75 4.32 4.77 1ci5A4 LYS 29 HB2 0.02 0.07 0.10 -0.04 1.87 2.02 1ci5A4 LYS 29 HB3 0.02 0.12 0.03 -0.04 1.79 1.91 1ci5A4 LYS 29 HG2 0.01 0.03 -0.10 -0.04 1.46 1.36 1ci5A4 LYS 29 HG3 0.07 -0.10 0.09 -0.04 1.46 1.48 1ci5A4 LYS 29 HD2 0.05 -0.02 -0.18 -0.04 1.69 1.50 1ci5A4 LYS 29 HD3 0.06 -0.11 -0.56 -0.04 1.68 1.02 1ci5A4 LYS 29 HE2 -0.03 0.01 -0.17 -0.04 2.99 2.75 1ci5A4 LYS 29 HE3 -0.02 0.03 -0.12 -0.04 2.99 2.83 1ci5A4 LYS 30 H 0.04 0.59 0.07 -0.55 8.42 8.56 1ci5A4 LYS 30 HA -0.31 0.16 0.86 -0.75 4.32 4.28 1ci5A4 LYS 30 HB2 -0.18 -0.03 -0.25 -0.04 1.87 1.37 1ci5A4 LYS 30 HB3 -0.02 -0.02 -0.04 -0.04 1.79 1.67 1ci5A4 LYS 30 HG2 -0.41 0.00 -0.25 -0.04 1.46 0.77 1ci5A4 LYS 30 HG3 -1.86 0.04 -0.13 -0.04 1.46 -0.53 1ci5A4 LYS 30 HD2 0.10 -0.00 -0.10 -0.04 1.69 1.65 1ci5A4 LYS 30 HD3 0.15 -0.04 -0.12 -0.04 1.68 1.63 1ci5A4 LYS 30 HE2 -0.05 0.07 -0.10 -0.04 2.99 2.87 1ci5A4 LYS 30 HE3 0.16 -0.05 -0.15 -0.04 2.99 2.90 1ci5A4 GLN 31 H -0.18 0.32 0.13 -0.55 8.47 8.20 1ci5A4 GLN 31 HA -0.10 0.07 0.36 -0.75 4.36 3.94 1ci5A4 GLN 31 HB2 -0.06 0.21 0.21 -0.04 2.15 2.46 1ci5A4 GLN 31 HB3 -0.06 -0.03 0.20 -0.04 2.02 2.09 1ci5A4 GLN 31 HG2 -0.13 0.01 0.00 -0.04 2.40 2.24 1ci5A4 GLN 31 HG3 -0.16 -0.03 -0.40 -0.04 2.39 1.76 1ci5A4 GLN 31 HE21 -0.02 0.01 -0.01 -0.04 6.97 6.91 1ci5A4 GLN 31 HE22 -0.06 -0.02 0.01 -0.04 7.69 7.58 1ci5A4 LYS 32 H -0.04 0.14 0.17 -0.55 8.42 8.13 1ci5A4 LYS 32 HA -0.03 0.20 0.72 -0.75 4.32 4.45 1ci5A4 LYS 32 HB2 -0.03 0.01 0.21 -0.04 1.87 2.02 1ci5A4 LYS 32 HB3 -0.03 -0.01 0.07 -0.04 1.79 1.79 1ci5A4 LYS 32 HG2 -0.02 0.00 0.05 -0.04 1.46 1.45 1ci5A4 LYS 32 HG3 -0.03 -0.04 0.09 -0.04 1.46 1.45 1ci5A4 LYS 32 HD2 -0.02 0.04 -0.38 -0.04 1.69 1.28 1ci5A4 LYS 32 HD3 -0.02 -0.00 0.05 -0.04 1.68 1.67 1ci5A4 LYS 32 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.92 1ci5A4 LYS 32 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.89 1ci5A4 ASP 33 H -0.02 0.34 -0.61 -0.55 8.40 7.57 1ci5A4 ASP 33 HA -0.02 0.17 0.83 -0.75 4.63 4.86 1ci5A4 ASP 33 HB2 0.02 0.07 0.00 -0.04 2.71 2.76 1ci5A4 ASP 33 HB3 0.06 0.04 0.05 -0.04 2.70 2.81 1ci5A4 LYS 34 H 0.01 0.14 0.15 -0.55 8.42 8.17 1ci5A4 LYS 34 HA 0.12 0.15 1.00 -0.75 4.32 4.83 1ci5A4 LYS 34 HB2 -0.27 -0.05 0.03 -0.04 1.87 1.54 1ci5A4 LYS 34 HB3 0.14 0.08 0.02 -0.04 1.79 1.98 1ci5A4 LYS 34 HG2 -0.06 -0.03 -0.30 -0.04 1.46 1.02 1ci5A4 LYS 34 HG3 -0.28 -0.00 -0.03 -0.04 1.46 1.11 1ci5A4 LYS 34 HD2 0.02 0.04 -0.08 -0.04 1.69 1.64 1ci5A4 LYS 34 HD3 -0.07 0.02 -0.10 -0.04 1.68 1.49 1ci5A4 LYS 34 HE2 -0.35 -0.03 -0.08 -0.04 2.99 2.49 1ci5A4 LYS 34 HE3 0.03 0.03 -0.07 -0.04 2.99 2.94 1ci5A4 VAL 35 H 0.28 0.60 0.38 -0.55 8.24 8.95 1ci5A4 VAL 35 HA 0.36 0.17 0.84 -0.75 4.13 4.74 1ci5A4 VAL 35 HB 0.26 -0.03 -0.02 -0.04 2.12 2.28 1ci5A4 VAL 35 HG13 -0.34 -0.02 -0.18 -0.04 0.97 0.40 1ci5A4 VAL 35 HG23 0.22 -0.01 -0.34 -0.04 0.95 0.78 1ci5A4 ALA 36 H 0.32 0.39 0.33 -0.55 8.40 8.89 1ci5A4 ALA 36 HA 0.02 0.17 0.95 -0.75 4.34 4.73 1ci5A4 ALA 36 HB3 0.26 0.00 -0.10 -0.04 1.41 1.54 1ci5A4 GLU 37 H 0.11 0.52 0.27 -0.55 8.60 8.95 1ci5A4 GLU 37 HA 0.20 0.15 0.96 -0.75 4.29 4.84 1ci5A4 GLU 37 HB2 0.31 -0.02 -0.07 -0.04 2.09 2.28 1ci5A4 GLU 37 HB3 0.13 0.01 0.10 -0.04 1.99 2.19 1ci5A4 GLU 37 HG2 0.17 -0.06 -0.06 -0.04 2.34 2.35 1ci5A4 GLU 37 HG3 0.12 0.09 -0.27 -0.04 2.34 2.24 1ci5A4 LEU 38 H 0.14 0.96 0.42 -0.55 8.37 9.33 1ci5A4 LEU 38 HA 0.15 0.36 1.05 -0.75 4.35 5.15 1ci5A4 LEU 38 HB2 0.08 -0.03 -0.08 -0.04 1.64 1.57 1ci5A4 LEU 38 HB3 0.07 -0.23 0.07 -0.04 1.64 1.52 1ci5A4 LEU 38 HG 0.05 0.16 -0.20 -0.04 1.64 1.61 1ci5A4 LEU 38 HD13 0.11 -0.03 -0.34 -0.04 0.93 0.63 1ci5A4 LEU 38 HD23 -0.00 0.02 -0.16 -0.04 0.89 0.71 1ci5A4 GLU 39 H 0.07 0.32 0.15 -0.55 8.60 8.59 1ci5A4 GLU 39 HA 0.04 0.10 0.63 -0.75 4.29 4.29 1ci5A4 GLU 39 HB2 0.05 0.19 -0.08 -0.04 2.09 2.21 1ci5A4 GLU 39 HB3 0.04 0.03 -0.03 -0.04 1.99 1.98 1ci5A4 GLU 39 HG2 0.03 -0.01 -0.13 -0.04 2.34 2.18 1ci5A4 GLU 39 HG3 0.03 -0.01 0.05 -0.04 2.34 2.37 1ci5A4 ASN 40 H 0.02 0.20 0.13 -0.55 8.53 8.34 1ci5A4 ASN 40 HA 0.02 0.03 0.36 -0.75 4.76 4.41 1ci5A4 ASN 40 HB2 0.02 0.10 -0.33 -0.04 2.88 2.62 1ci5A4 ASN 40 HB3 0.01 0.03 0.27 -0.04 2.79 3.06 1ci5A4 ASN 40 HD21 0.01 0.02 0.05 -0.04 7.03 7.07 1ci5A4 ASN 40 HD22 0.01 -0.01 0.02 -0.04 7.74 7.72 1ci5A4 SER 41 H 0.03 0.15 -0.09 -0.55 8.46 8.00 1ci5A4 SER 41 HA 0.03 0.02 0.27 -0.75 4.49 4.05 1ci5A4 SER 41 HB2 0.02 0.08 0.23 -0.04 3.95 4.23 1ci5A4 SER 41 HB3 0.02 -0.02 0.13 -0.04 3.93 4.02 1ci5A4 GLU 42 H 0.04 0.12 -0.67 -0.55 8.60 7.54 1ci5A4 GLU 42 HA 0.03 0.16 0.98 -0.75 4.29 4.70 1ci5A4 GLU 42 HB2 0.02 0.15 0.23 -0.04 2.09 2.46 1ci5A4 GLU 42 HB3 0.00 -0.05 0.02 -0.04 1.99 1.92 1ci5A4 GLU 42 HG2 0.01 0.09 -0.37 -0.04 2.34 2.03 1ci5A4 GLU 42 HG3 0.01 0.01 0.03 -0.04 2.34 2.35 1ci5A4 PHE 43 H 0.11 0.23 0.08 -0.55 8.34 8.21 1ci5A4 PHE 43 HA -0.04 0.21 0.92 -0.75 4.62 4.96 1ci5A4 PHE 43 HB2 -0.03 -0.02 -0.08 -0.04 3.15 2.98 1ci5A4 PHE 43 HB3 -0.06 0.03 0.09 -0.04 3.06 3.08 1ci5A4 PHE 43 HD2 -0.09 0.03 -0.07 -0.04 7.28 7.11 1ci5A4 PHE 43 HE2 -0.19 0.02 -0.11 -0.04 7.38 7.06 1ci5A4 PHE 43 HZ -0.19 0.00 -0.21 -0.04 7.32 6.88 1ci5A4 ARG 44 H 0.01 0.49 0.28 -0.55 8.46 8.69 1ci5A4 ARG 44 HA -0.67 0.07 0.69 -0.75 4.34 3.67 1ci5A4 ARG 44 HB2 -0.19 0.03 -0.33 -0.04 1.90 1.36 1ci5A4 ARG 44 HB3 -0.29 -0.01 -0.04 -0.04 1.80 1.42 1ci5A4 ARG 44 HG2 -0.30 -0.05 0.14 -0.04 1.67 1.43 1ci5A4 ARG 44 HG3 -0.23 0.06 0.08 -0.04 1.67 1.54 1ci5A4 ARG 44 HD2 -0.12 -0.02 0.00 -0.04 3.22 3.05 1ci5A4 ARG 44 HD3 -0.12 0.00 -0.05 -0.04 3.22 3.01 1ci5A4 ALA 45 H -0.45 0.15 0.22 -0.55 8.40 7.77 1ci5A4 ALA 45 HA -0.40 0.16 1.14 -0.75 4.34 4.48 1ci5A4 ALA 45 HB3 -0.03 -0.02 0.05 -0.04 1.41 1.37 1ci5A4 PHE 46 H 0.03 0.60 0.19 -0.55 8.34 8.60 1ci5A4 PHE 46 HA 0.03 0.18 0.87 -0.75 4.62 4.94 1ci5A4 PHE 46 HB2 0.09 0.19 0.03 -0.04 3.15 3.41 1ci5A4 PHE 46 HB3 0.04 -0.07 0.17 -0.04 3.06 3.16 1ci5A4 PHE 46 HD2 0.06 0.02 -0.27 -0.04 7.28 7.04 1ci5A4 PHE 46 HE2 0.05 0.02 -0.18 -0.04 7.38 7.23 1ci5A4 PHE 46 HZ 0.04 0.04 -0.11 -0.04 7.32 7.25 1ci5A4 SER 47 H 0.21 0.19 0.18 -0.55 8.46 8.49 1ci5A4 SER 47 HA 0.05 0.06 0.35 -0.75 4.49 4.20 1ci5A4 SER 47 HB2 0.11 0.01 0.03 -0.04 3.95 4.06 1ci5A4 SER 47 HB3 0.12 0.13 -0.02 -0.04 3.93 4.12 1ci5A4 SER 48 H 0.05 0.02 -0.56 -0.55 8.46 7.43 1ci5A4 SER 48 HA -0.01 -0.00 0.22 -0.75 4.49 3.95 1ci5A4 SER 48 HB2 -0.03 -0.02 0.12 -0.04 3.95 3.98 1ci5A4 SER 48 HB3 -0.02 -0.06 -0.24 -0.04 3.93 3.56 1ci5A4 PHE 49 H 0.15 0.81 -0.38 -0.55 8.34 8.37 1ci5A4 PHE 49 HA 0.02 0.15 0.41 -0.75 4.62 4.44 1ci5A4 PHE 49 HB2 0.07 0.34 0.14 -0.04 3.15 3.66 1ci5A4 PHE 49 HB3 0.05 -0.08 -0.12 -0.04 3.06 2.87 1ci5A4 PHE 49 HD2 0.09 0.01 -0.01 -0.04 7.28 7.33 1ci5A4 PHE 49 HE2 0.11 0.05 -0.04 -0.04 7.38 7.46 1ci5A4 PHE 49 HZ 0.18 -0.04 -0.06 -0.04 7.32 7.36 1ci5A4 LYS 50 H 0.03 0.13 -0.28 -0.55 8.42 7.75 1ci5A4 LYS 50 HA -0.12 0.04 0.34 -0.75 4.32 3.83 1ci5A4 LYS 50 HB2 -0.27 0.10 0.05 -0.04 1.87 1.70 1ci5A4 LYS 50 HB3 -0.27 -0.21 0.20 -0.04 1.79 1.48 1ci5A4 LYS 50 HG2 -0.12 0.11 0.04 -0.04 1.46 1.45 1ci5A4 LYS 50 HG3 -0.06 -0.17 -0.12 -0.04 1.46 1.06 1ci5A4 LYS 50 HD2 -0.11 0.05 -0.16 -0.04 1.69 1.43 1ci5A4 LYS 50 HD3 -0.17 0.02 -0.02 -0.04 1.68 1.48 1ci5A4 LYS 50 HE2 -0.08 -0.00 0.02 -0.04 2.99 2.88 1ci5A4 LYS 50 HE3 -0.06 0.00 -0.01 -0.04 2.99 2.88 1ci5A4 ASN 51 H -0.01 0.18 -0.59 -0.55 8.53 7.56 1ci5A4 ASN 51 HA -0.07 0.10 0.52 -0.75 4.76 4.56 1ci5A4 ASN 51 HB2 -0.02 0.13 0.06 -0.04 2.88 3.01 1ci5A4 ASN 51 HB3 -0.01 0.01 0.08 -0.04 2.79 2.83 1ci5A4 ASN 51 HD21 -0.03 0.03 0.08 -0.04 7.03 7.08 1ci5A4 ASN 51 HD22 -0.04 -0.03 0.02 -0.04 7.74 7.65 1ci5A4 ARG 52 H 0.09 0.61 -0.45 -0.55 8.46 8.16 1ci5A4 ARG 52 HA 0.12 0.11 0.76 -0.75 4.34 4.58 1ci5A4 ARG 52 HB2 0.31 -0.05 0.13 -0.04 1.90 2.26 1ci5A4 ARG 52 HB3 0.17 0.22 0.25 -0.04 1.80 2.40 1ci5A4 ARG 52 HG2 0.04 0.12 -0.66 -0.04 1.67 1.12 1ci5A4 ARG 52 HG3 0.02 0.04 -0.11 -0.04 1.67 1.58 1ci5A4 ARG 52 HD2 -0.02 -0.03 0.01 -0.04 3.22 3.15 1ci5A4 ARG 52 HD3 0.02 0.02 0.01 -0.04 3.22 3.23 1ci5A4 VAL 53 H -0.00 0.30 -0.02 -0.55 8.24 7.97 1ci5A4 VAL 53 HA -0.01 0.09 0.94 -0.75 4.13 4.39 1ci5A4 VAL 53 HB -0.10 -0.13 -0.12 -0.04 2.12 1.74 1ci5A4 VAL 53 HG13 -0.11 -0.01 -0.34 -0.04 0.97 0.47 1ci5A4 VAL 53 HG23 0.11 -0.02 -0.30 -0.04 0.95 0.70 1ci5A4 TYR 54 H -0.09 0.48 0.05 -0.55 8.29 8.19 1ci5A4 TYR 54 HA -0.07 0.18 0.84 -0.75 4.56 4.76 1ci5A4 TYR 54 HB2 -0.35 0.14 -0.03 -0.04 3.06 2.77 1ci5A4 TYR 54 HB3 -0.21 -0.11 0.15 -0.04 2.98 2.77 1ci5A4 TYR 54 HD2 -0.62 -0.02 -0.19 -0.04 7.15 6.28 1ci5A4 TYR 54 HE2 -0.21 -0.02 -0.05 -0.04 6.85 6.53 1ci5A4 LEU 55 H -0.44 0.20 -0.09 -0.55 8.37 7.49 1ci5A4 LEU 55 HA -0.49 0.01 0.64 -0.75 4.35 3.77 1ci5A4 LEU 55 HB2 -0.89 -0.07 -0.06 -0.04 1.64 0.58 1ci5A4 LEU 55 HB3 -3.01 0.00 -0.02 -0.04 1.64 -1.43 1ci5A4 LEU 55 HG -0.35 0.18 -0.26 -0.04 1.64 1.17 1ci5A4 LEU 55 HD13 -0.07 -0.02 -0.18 -0.04 0.93 0.62 1ci5A4 LEU 55 HD23 -0.39 -0.02 -0.24 -0.04 0.89 0.20 1ci5A4 ASP 56 H -0.26 0.91 0.30 -0.55 8.40 8.81 1ci5A4 ASP 56 HA -0.10 0.08 0.44 -0.75 4.63 4.29 1ci5A4 ASP 56 HB2 -0.11 0.17 0.12 -0.04 2.71 2.85 1ci5A4 ASP 56 HB3 -0.07 -0.28 0.10 -0.04 2.70 2.41 1ci5A4 THR 57 H -0.05 0.20 0.09 -0.55 8.28 7.97 1ci5A4 THR 57 HA -0.05 0.21 0.66 -0.75 4.39 4.45 1ci5A4 THR 57 HB -0.02 0.06 0.03 -0.04 4.32 4.35 1ci5A4 THR 57 HG23 0.00 0.01 0.03 -0.04 1.22 1.21 1ci5A4 LYS 58 H -0.02 -0.02 -0.65 -0.55 8.42 7.17 1ci5A4 LYS 58 HA 0.00 0.30 0.91 -0.75 4.32 4.78 1ci5A4 LYS 58 HB2 -0.00 -0.07 -0.03 -0.04 1.87 1.73 1ci5A4 LYS 58 HB3 0.01 -0.00 0.07 -0.04 1.79 1.83 1ci5A4 LYS 58 HG2 0.01 0.01 -0.02 -0.04 1.46 1.42 1ci5A4 LYS 58 HG3 0.01 0.05 0.04 -0.04 1.46 1.51 1ci5A4 LYS 58 HD2 0.01 0.14 -0.01 -0.04 1.69 1.78 1ci5A4 LYS 58 HD3 0.00 -0.12 -0.22 -0.04 1.68 1.30 1ci5A4 LYS 58 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.90 1ci5A4 LYS 58 HE3 0.01 0.02 -0.01 -0.04 2.99 2.96 1ci5A4 SER 59 H 0.02 0.08 0.11 -0.55 8.46 8.12 1ci5A4 SER 59 HA 0.03 0.26 0.87 -0.75 4.49 4.89 1ci5A4 SER 59 HB2 0.05 -0.05 0.11 -0.04 3.95 4.01 1ci5A4 SER 59 HB3 0.07 -0.04 0.19 -0.04 3.93 4.11 1ci5A4 GLY 60 H 0.02 0.03 -0.25 -0.55 8.43 7.69 1ci5A4 GLY 60 HA2 0.08 0.15 0.23 -0.51 4.01 3.95 1ci5A4 GLY 60 HA3 0.11 0.11 0.46 -0.51 4.01 4.19 1ci5A4 SER 61 H 0.04 -0.14 -0.45 -0.55 8.46 7.36 1ci5A4 SER 61 HA 0.08 0.30 0.40 -0.75 4.49 4.52 1ci5A4 SER 61 HB2 -0.10 -0.04 0.00 -0.04 3.95 3.77 1ci5A4 SER 61 HB3 -0.13 0.05 -0.09 -0.04 3.93 3.72 1ci5A4 LEU 62 H -0.37 0.42 0.31 -0.55 8.37 8.18 1ci5A4 LEU 62 HA -0.56 0.07 0.86 -0.75 4.35 3.97 1ci5A4 LEU 62 HB2 -2.12 0.10 0.02 -0.04 1.64 -0.40 1ci5A4 LEU 62 HB3 -1.86 -0.01 0.12 -0.04 1.64 -0.15 1ci5A4 LEU 62 HG -0.79 -0.01 -0.34 -0.04 1.64 0.46 1ci5A4 LEU 62 HD13 -0.48 -0.02 -0.17 -0.04 0.93 0.23 1ci5A4 LEU 62 HD23 -0.70 0.00 -0.11 -0.04 0.89 0.03 1ci5A4 THR 63 H -0.41 0.29 -0.11 -0.55 8.28 7.51 1ci5A4 THR 63 HA -0.57 0.25 1.23 -0.75 4.39 4.55 1ci5A4 THR 63 HB -0.09 0.13 0.23 -0.04 4.32 4.55 1ci5A4 THR 63 HG23 -0.01 0.03 -0.14 -0.04 1.22 1.06 1ci5A4 ILE 64 H -0.62 0.24 0.12 -0.55 8.25 7.43 1ci5A4 ILE 64 HA -0.10 0.03 0.66 -0.75 4.18 4.02 1ci5A4 ILE 64 HB -0.18 -0.06 -0.03 -0.04 1.89 1.57 1ci5A4 ILE 64 HG12 -0.36 -0.05 -0.10 -0.04 1.49 0.94 1ci5A4 ILE 64 HG13 -0.68 -0.03 -0.09 -0.04 1.21 0.37 1ci5A4 ILE 64 HG23 0.07 0.05 -0.05 -0.04 0.93 0.96 1ci5A4 ILE 64 HD13 -0.21 0.01 -0.08 -0.04 0.88 0.56 1ci5A4 TYR 65 H 0.19 0.87 0.41 -0.55 8.29 9.21 1ci5A4 TYR 65 HA -0.02 0.07 0.92 -0.75 4.56 4.78 1ci5A4 TYR 65 HB2 0.07 -0.01 -0.27 -0.04 3.06 2.81 1ci5A4 TYR 65 HB3 0.03 0.00 -0.08 -0.04 2.98 2.89 1ci5A4 TYR 65 HD2 0.01 0.04 -0.48 -0.04 7.15 6.68 1ci5A4 TYR 65 HE2 -0.10 -0.03 -0.11 -0.04 6.85 6.58 1ci5A4 ASN 66 H -0.09 0.20 0.03 -0.55 8.53 8.13 1ci5A4 ASN 66 HA -0.09 -0.12 0.41 -0.75 4.76 4.20 1ci5A4 ASN 66 HB2 -0.00 0.21 0.10 -0.04 2.88 3.14 1ci5A4 ASN 66 HB3 -0.23 -0.05 0.09 -0.04 2.79 2.56 1ci5A4 ASN 66 HD21 -0.32 -0.03 0.03 -0.04 7.03 6.68 1ci5A4 ASN 66 HD22 -0.05 0.01 0.01 -0.04 7.74 7.66 1ci5A4 LEU 67 H 0.01 -0.05 0.24 -0.55 8.37 8.02 1ci5A4 LEU 67 HA 0.10 0.26 0.79 -0.75 4.35 4.74 1ci5A4 LEU 67 HB2 0.08 0.01 -0.29 -0.04 1.64 1.40 1ci5A4 LEU 67 HB3 0.11 -0.03 -0.09 -0.04 1.64 1.59 1ci5A4 LEU 67 HG 0.03 0.12 -0.43 -0.04 1.64 1.32 1ci5A4 LEU 67 HD13 0.04 0.03 -0.34 -0.04 0.93 0.62 1ci5A4 LEU 67 HD23 0.09 -0.00 -0.25 -0.04 0.89 0.69 1ci5A4 THR 68 H 0.11 0.15 0.13 -0.55 8.28 8.12 1ci5A4 THR 68 HA 0.11 0.23 0.75 -0.75 4.39 4.72 1ci5A4 THR 68 HB 0.07 0.09 0.16 -0.04 4.32 4.60 1ci5A4 THR 68 HG23 0.03 0.08 -0.24 -0.04 1.22 1.05 1ci5A4 SER 69 H 0.07 0.23 0.16 -0.55 8.46 8.38 1ci5A4 SER 69 HA 0.07 0.18 0.57 -0.75 4.49 4.56 1ci5A4 SER 69 HB2 0.05 0.03 0.04 -0.04 3.95 4.03 1ci5A4 SER 69 HB3 0.05 0.08 0.12 -0.04 3.93 4.14 1ci5A4 SER 70 H 0.07 -0.02 -0.19 -0.55 8.46 7.78 1ci5A4 SER 70 HA 0.05 0.24 0.59 -0.75 4.49 4.62 1ci5A4 SER 70 HB2 0.04 -0.07 0.05 -0.04 3.95 3.93 1ci5A4 SER 70 HB3 0.06 0.06 -0.12 -0.04 3.93 3.89 1ci5A4 ASP 71 H 0.12 -0.04 -0.40 -0.55 8.40 7.54 1ci5A4 ASP 71 HA 0.28 0.14 0.34 -0.75 4.63 4.64 1ci5A4 ASP 71 HB2 0.16 0.03 0.02 -0.04 2.71 2.88 1ci5A4 ASP 71 HB3 0.25 0.06 -0.03 -0.04 2.70 2.94 1ci5A4 GLU 72 H 0.11 0.07 -0.73 -0.55 8.60 7.51 1ci5A4 GLU 72 HA 0.11 0.16 0.31 -0.75 4.29 4.12 1ci5A4 GLU 72 HB2 0.05 -0.16 0.15 -0.04 2.09 2.09 1ci5A4 GLU 72 HB3 0.04 0.16 0.18 -0.04 1.99 2.33 1ci5A4 GLU 72 HG2 -0.12 0.01 0.14 -0.04 2.34 2.33 1ci5A4 GLU 72 HG3 -0.29 0.21 0.21 -0.04 2.34 2.42 1ci5A4 ASP 73 H 0.28 0.65 0.29 -0.55 8.40 9.07 1ci5A4 ASP 73 HA 0.05 0.13 0.80 -0.75 4.63 4.86 1ci5A4 ASP 73 HB2 -0.09 0.05 -0.15 -0.04 2.71 2.48 1ci5A4 ASP 73 HB3 -0.21 -0.06 -0.03 -0.04 2.70 2.36 1ci5A4 GLU 74 H -0.37 0.13 0.14 -0.55 8.60 7.96 1ci5A4 GLU 74 HA -0.35 0.04 0.75 -0.75 4.29 3.97 1ci5A4 GLU 74 HB2 -0.47 0.07 -0.07 -0.04 2.09 1.59 1ci5A4 GLU 74 HB3 -1.44 -0.00 0.07 -0.04 1.99 0.58 1ci5A4 GLU 74 HG2 -0.34 -0.07 0.20 -0.04 2.34 2.09 1ci5A4 GLU 74 HG3 -0.25 0.01 0.06 -0.04 2.34 2.12 1ci5A4 TYR 75 H 0.22 0.53 0.38 -0.55 8.29 8.87 1ci5A4 TYR 75 HA -0.01 0.13 0.95 -0.75 4.56 4.88 1ci5A4 TYR 75 HB2 -0.20 0.04 0.20 -0.04 3.06 3.06 1ci5A4 TYR 75 HB3 0.16 0.01 0.11 -0.04 2.98 3.22 1ci5A4 TYR 75 HD2 0.01 0.03 0.06 -0.04 7.15 7.21 1ci5A4 TYR 75 HE2 0.03 0.08 0.04 -0.04 6.85 6.96 1ci5A4 GLU 76 H 0.12 0.68 0.39 -0.55 8.60 9.24 1ci5A4 GLU 76 HA -0.02 0.29 1.23 -0.75 4.29 5.03 1ci5A4 GLU 76 HB2 -0.04 -0.01 -0.10 -0.04 2.09 1.90 1ci5A4 GLU 76 HB3 -0.03 -0.07 0.09 -0.04 1.99 1.93 1ci5A4 GLU 76 HG2 -0.09 0.22 -0.06 -0.04 2.34 2.37 1ci5A4 GLU 76 HG3 -0.05 -0.04 -0.11 -0.04 2.34 2.09 1ci5A4 MET 77 H -0.29 0.87 0.40 -0.55 8.47 8.90 1ci5A4 MET 77 HA -0.71 0.31 1.30 -0.75 4.52 4.67 1ci5A4 MET 77 HB2 -1.75 0.03 0.06 -0.04 2.15 0.45 1ci5A4 MET 77 HB3 -3.06 -0.05 -0.01 -0.04 2.03 -1.12 1ci5A4 MET 77 HG2 -0.70 -0.00 0.00 -0.04 2.63 1.89 1ci5A4 MET 77 HG3 -0.47 -0.22 0.19 -0.04 2.56 2.02 1ci5A4 MET 77 HE3 -0.38 -0.01 -0.26 -0.04 2.10 1.41 1ci5A4 GLU 78 H -0.42 0.81 0.51 -0.55 8.60 8.95 1ci5A4 GLU 78 HA -0.18 0.20 1.05 -0.75 4.29 4.61 1ci5A4 GLU 78 HB2 -0.12 -0.01 -0.06 -0.04 2.09 1.85 1ci5A4 GLU 78 HB3 -0.09 -0.06 0.01 -0.04 1.99 1.81 1ci5A4 GLU 78 HG2 -0.09 0.35 0.29 -0.04 2.34 2.85 1ci5A4 GLU 78 HG3 -0.06 -0.06 -0.01 -0.04 2.34 2.17 1ci5A4 SER 79 H -0.10 0.42 0.15 -0.55 8.46 8.39 1ci5A4 SER 79 HA -0.06 0.28 0.67 -0.75 4.49 4.63 1ci5A4 SER 79 HB2 -0.13 -0.02 -0.38 -0.04 3.95 3.38 1ci5A4 SER 79 HB3 -0.06 -0.28 -0.04 -0.04 3.93 3.51 1ci5A4 PRO 80 HA -0.02 0.12 0.40 -0.51 4.44 4.43 1ci5A4 PRO 80 HB2 -0.01 -0.03 0.09 -0.04 2.28 2.29 1ci5A4 PRO 80 HB3 -0.01 0.05 0.11 -0.04 2.02 2.13 1ci5A4 PRO 80 HG2 -0.00 -0.04 0.16 -0.04 2.03 2.10 1ci5A4 PRO 80 HG3 -0.01 0.05 0.11 -0.04 2.03 2.14 1ci5A4 PRO 80 HD2 -0.02 0.05 0.36 -0.04 3.68 4.03 1ci5A4 PRO 80 HD3 -0.02 0.20 0.27 -0.04 3.65 4.06 1ci5A4 ASN 81 H -0.02 0.03 -0.12 -0.55 8.53 7.87 1ci5A4 ASN 81 HA -0.01 0.10 0.42 -0.75 4.76 4.52 1ci5A4 ASN 81 HB2 -0.01 -0.08 0.03 -0.04 2.88 2.79 1ci5A4 ASN 81 HB3 -0.00 -0.01 -0.12 -0.04 2.79 2.62 1ci5A4 ASN 81 HD21 -0.00 -0.10 0.01 -0.04 7.03 6.90 1ci5A4 ASN 81 HD22 0.00 0.02 -0.03 -0.04 7.74 7.69 1ci5A4 ILE 82 H -0.03 -0.11 -0.45 -0.55 8.25 7.11 1ci5A4 ILE 82 HA -0.02 0.00 0.30 -0.75 4.18 3.71 1ci5A4 ILE 82 HB -0.07 0.02 0.03 -0.04 1.89 1.83 1ci5A4 ILE 82 HG12 -0.04 0.00 -0.11 -0.04 1.49 1.30 1ci5A4 ILE 82 HG13 -0.10 -0.00 -0.14 -0.04 1.21 0.93 1ci5A4 ILE 82 HG23 -0.06 0.01 -0.33 -0.04 0.93 0.51 1ci5A4 ILE 82 HD13 -0.03 -0.03 -0.04 -0.04 0.88 0.74 1ci5A4 THR 83 H -0.01 0.04 0.12 -0.55 8.28 7.88 1ci5A4 THR 83 HA -0.01 0.15 0.45 -0.75 4.39 4.23 1ci5A4 THR 83 HB -0.01 -0.09 0.08 -0.04 4.32 4.27 1ci5A4 THR 83 HG23 -0.00 0.00 0.01 -0.04 1.22 1.19 1ci5A4 ASP 84 H -0.03 -0.08 -0.23 -0.55 8.40 7.51 1ci5A4 ASP 84 HA -0.03 0.19 0.53 -0.75 4.63 4.56 1ci5A4 ASP 84 HB2 -0.02 -0.07 -0.24 -0.04 2.71 2.34 1ci5A4 ASP 84 HB3 -0.03 0.01 0.09 -0.04 2.70 2.72 1ci5A4 SER 85 H -0.04 0.16 0.05 -0.55 8.46 8.08 1ci5A4 SER 85 HA -0.12 0.13 0.72 -0.75 4.49 4.47 1ci5A4 SER 85 HB2 -0.11 0.11 0.05 -0.04 3.95 3.96 1ci5A4 SER 85 HB3 -0.07 0.04 -0.35 -0.04 3.93 3.51 1ci5A4 MET 86 H -0.15 0.23 0.25 -0.55 8.47 8.25 1ci5A4 MET 86 HA 0.03 0.15 0.69 -0.75 4.52 4.64 1ci5A4 MET 86 HB2 -0.10 -0.03 0.09 -0.04 2.15 2.07 1ci5A4 MET 86 HB3 0.25 0.05 0.10 -0.04 2.03 2.39 1ci5A4 MET 86 HG2 0.03 0.01 -0.02 -0.04 2.63 2.61 1ci5A4 MET 86 HG3 -0.06 -0.05 0.04 -0.04 2.56 2.44 1ci5A4 MET 86 HE3 -0.01 0.01 0.05 -0.04 2.10 2.11 1ci5A4 LYS 87 H 0.13 0.19 0.14 -0.55 8.42 8.32 1ci5A4 LYS 87 HA 0.07 0.36 1.20 -0.75 4.32 5.19 1ci5A4 LYS 87 HB2 0.02 -0.07 0.18 -0.04 1.87 1.96 1ci5A4 LYS 87 HB3 -0.02 0.01 -0.01 -0.04 1.79 1.73 1ci5A4 LYS 87 HG2 -0.04 -0.02 -0.10 -0.04 1.46 1.26 1ci5A4 LYS 87 HG3 -0.02 0.07 -0.17 -0.04 1.46 1.30 1ci5A4 LYS 87 HD2 -0.01 -0.07 -0.36 -0.04 1.69 1.22 1ci5A4 LYS 87 HD3 -0.00 -0.05 -0.03 -0.04 1.68 1.55 1ci5A4 LYS 87 HE2 -0.03 -0.06 -0.07 -0.04 2.99 2.80 1ci5A4 LYS 87 HE3 -0.04 -0.02 -0.16 -0.04 2.99 2.73 1ci5A4 PHE 88 H 0.32 0.26 0.13 -0.55 8.34 8.50 1ci5A4 PHE 88 HA 0.06 0.13 0.94 -0.75 4.62 5.00 1ci5A4 PHE 88 HB2 -0.07 -0.05 0.14 -0.04 3.15 3.12 1ci5A4 PHE 88 HB3 -0.16 0.02 -0.02 -0.04 3.06 2.86 1ci5A4 PHE 88 HD2 0.15 -0.11 -0.14 -0.04 7.28 7.14 1ci5A4 PHE 88 HE2 0.17 -0.08 0.00 -0.04 7.38 7.43 1ci5A4 PHE 88 HZ 0.16 -0.00 -0.02 -0.04 7.32 7.42 1ci5A4 PHE 89 H 0.16 0.38 0.22 -0.55 8.34 8.55 1ci5A4 PHE 89 HA 0.06 0.01 0.70 -0.75 4.62 4.64 1ci5A4 PHE 89 HB2 0.05 0.02 0.06 -0.04 3.15 3.24 1ci5A4 PHE 89 HB3 0.16 -0.08 0.10 -0.04 3.06 3.21 1ci5A4 PHE 89 HD2 -0.03 0.09 -0.18 -0.04 7.28 7.12 1ci5A4 PHE 89 HE2 -0.13 0.06 -0.15 -0.04 7.38 7.12 1ci5A4 PHE 89 HZ -0.10 0.01 -0.03 -0.04 7.32 7.16 1ci5A4 LEU 90 H 0.37 0.49 0.34 -0.55 8.37 9.02 1ci5A4 LEU 90 HA 0.21 0.05 0.74 -0.75 4.35 4.60 1ci5A4 LEU 90 HB2 -0.07 -0.03 0.07 -0.04 1.64 1.56 1ci5A4 LEU 90 HB3 0.37 0.19 0.29 -0.04 1.64 2.45 1ci5A4 LEU 90 HG 0.19 -0.07 -0.47 -0.04 1.64 1.25 1ci5A4 LEU 90 HD13 0.25 -0.03 -0.20 -0.04 0.93 0.91 1ci5A4 LEU 90 HD23 0.06 -0.02 -0.12 -0.04 0.89 0.76 1ci5A4 TYR 91 H 0.21 0.44 0.21 -0.55 8.29 8.59 1ci5A4 TYR 91 HA 0.03 0.14 0.94 -0.75 4.56 4.91 1ci5A4 TYR 91 HB2 -0.26 0.22 0.22 -0.04 3.06 3.19 1ci5A4 TYR 91 HB3 -0.11 -0.01 -0.05 -0.04 2.98 2.77 1ci5A4 TYR 91 HD2 -0.19 0.05 -0.15 -0.04 7.15 6.82 1ci5A4 TYR 91 HE2 -0.56 -0.03 -0.07 -0.04 6.85 6.14 1ci5A4 VAL 92 H 0.08 0.19 0.08 -0.55 8.24 8.05 1ci5A4 VAL 92 HA 0.12 0.05 0.47 -0.75 4.13 4.02 1ci5A4 VAL 92 HB 0.09 -0.01 0.06 -0.04 2.12 2.22 1ci5A4 VAL 92 HG13 0.10 -0.05 -0.33 -0.04 0.97 0.64 1ci5A4 VAL 92 HG23 0.12 -0.10 -0.24 -0.04 0.95 0.69 1ci5A4 GLY 93 H 0.11 0.31 0.09 -0.55 8.43 8.39 1ci5A4 GLY 93 HA2 0.09 0.20 0.91 -0.51 4.01 4.70 1ci5A4 GLY 93 HA3 0.10 0.09 0.34 -0.51 4.01 4.03 1ci5A4 GLU 94 H 0.06 0.17 0.17 -0.55 8.60 8.45 1ci5A4 GLU 94 HA 0.05 0.12 0.69 -0.75 4.29 4.39 1ci5A4 GLU 94 HB2 0.03 -0.01 0.15 -0.04 2.09 2.22 1ci5A4 GLU 94 HB3 0.02 0.05 -0.05 -0.04 1.99 1.98 1ci5A4 GLU 94 HG2 0.02 0.03 0.06 -0.04 2.34 2.40 1ci5A4 GLU 94 HG3 0.03 -0.02 -0.01 -0.04 2.34 2.30 1ci5A4 SER 95 H 0.04 0.13 -0.01 -0.55 8.46 8.07 1ci5A4 SER 95 HA 0.02 0.19 0.22 -0.75 4.49 4.17 1ci5A4 SER 95 HB2 0.01 0.03 0.04 -0.04 3.95 3.99 1ci5A4 SER 95 HB3 0.01 0.19 -0.18 -0.04 3.93 3.91