============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 14 0.840 -4.715 -3.560 6.502 -99.200 -91.000 HIS 19 0.900 -14.964 -7.675 13.106 -99.200 -91.000 TRP 35 1.040 -21.414 -7.594 11.373 -99.200 -91.000 TRP6 35 1.020 -19.680 -6.020 11.582 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cc5A1 GLY 5 HA2 -0.06 0.01 0.09 -0.51 4.01 3.54 1cc5A1 GLY 5 HA3 -0.07 -0.23 0.11 -0.51 4.01 3.31 1cc5A1 GLY 6 H -0.04 -0.00 0.11 -0.55 8.43 7.95 1cc5A1 GLY 6 HA2 -0.02 0.02 0.27 -0.51 4.01 3.77 1cc5A1 GLY 6 HA3 -0.02 -0.11 0.42 -0.51 4.01 3.78 1cc5A1 GLY 7 H -0.01 -0.01 0.19 -0.55 8.43 8.04 1cc5A1 GLY 7 HA2 -0.01 0.42 1.18 -0.51 4.01 5.09 1cc5A1 GLY 7 HA3 -0.01 0.00 0.25 -0.51 4.01 3.74 1cc5A1 ALA 8 H -0.01 0.15 0.01 -0.55 8.40 8.00 1cc5A1 ALA 8 HA -0.00 0.11 0.29 -0.75 4.34 3.99 1cc5A1 ALA 8 HB3 -0.00 -0.01 -0.05 -0.04 1.41 1.30 1cc5A1 ARG 9 H 0.00 0.47 0.34 -0.55 8.46 8.71 1cc5A1 ARG 9 HA 0.01 0.04 0.37 -0.75 4.34 4.01 1cc5A1 ARG 9 HB2 0.02 0.32 0.14 -0.04 1.90 2.34 1cc5A1 ARG 9 HB3 0.04 -0.13 0.07 -0.04 1.80 1.74 1cc5A1 ARG 9 HG2 0.04 0.01 -0.02 -0.04 1.67 1.66 1cc5A1 ARG 9 HG3 0.03 0.01 -0.00 -0.04 1.67 1.66 1cc5A1 ARG 9 HD2 0.03 -0.04 -0.09 -0.04 3.22 3.08 1cc5A1 ARG 9 HD3 0.08 -0.01 -0.05 -0.04 3.22 3.20 1cc5A1 SER 10 H 0.01 0.50 -1.14 -0.55 8.46 7.28 1cc5A1 SER 10 HA -0.01 0.29 0.18 -0.75 4.49 4.20 1cc5A1 SER 10 HB2 0.01 -0.04 -0.04 -0.04 3.95 3.84 1cc5A1 SER 10 HB3 -0.01 -0.43 0.33 -0.04 3.93 3.78 1cc5A1 GLY 11 H 0.00 -0.23 -0.05 -0.55 8.43 7.61 1cc5A1 GLY 11 HA2 0.00 -0.02 0.22 -0.51 4.01 3.70 1cc5A1 GLY 11 HA3 -0.03 0.43 0.16 -0.51 4.01 4.05 1cc5A1 ASP 12 H -0.01 0.22 -0.04 -0.55 8.40 8.02 1cc5A1 ASP 12 HA -0.02 0.23 0.46 -0.75 4.63 4.55 1cc5A1 ASP 12 HB2 -0.01 -0.06 0.21 -0.04 2.71 2.81 1cc5A1 ASP 12 HB3 -0.01 0.06 0.07 -0.04 2.70 2.78 1cc5A1 ASP 13 H -0.00 0.12 0.06 -0.55 8.40 8.04 1cc5A1 ASP 13 HA -0.01 0.18 0.28 -0.75 4.63 4.32 1cc5A1 ASP 13 HB2 0.02 -0.11 -0.17 -0.04 2.71 2.41 1cc5A1 ASP 13 HB3 0.01 0.07 -0.04 -0.04 2.70 2.70 1cc5A1 VAL 14 H 0.03 -0.34 -0.38 -0.55 8.24 7.00 1cc5A1 VAL 14 HA 0.17 0.14 0.46 -0.75 4.13 4.15 1cc5A1 VAL 14 HB 0.04 -0.04 -0.03 -0.04 2.12 2.05 1cc5A1 VAL 14 HG13 0.10 0.04 -0.15 -0.04 0.97 0.92 1cc5A1 VAL 14 HG23 0.07 -0.02 -0.12 -0.04 0.95 0.84 1cc5A1 VAL 15 H 0.02 0.74 -0.18 -0.55 8.24 8.26 1cc5A1 VAL 15 HA 0.05 -0.02 0.48 -0.75 4.13 3.90 1cc5A1 VAL 15 HB -0.01 0.27 0.22 -0.04 2.12 2.56 1cc5A1 VAL 15 HG13 0.02 -0.00 -0.16 -0.04 0.97 0.78 1cc5A1 VAL 15 HG23 -0.05 -0.04 0.01 -0.04 0.95 0.83 1cc5A1 ALA 16 H 0.00 0.38 -0.29 -0.55 8.40 7.94 1cc5A1 ALA 16 HA -0.00 0.07 0.47 -0.75 4.34 4.12 1cc5A1 ALA 16 HB3 -0.02 0.01 0.06 -0.04 1.41 1.42 1cc5A1 LYS 17 H -0.06 0.16 -0.30 -0.55 8.42 7.66 1cc5A1 LYS 17 HA -0.21 0.17 0.71 -0.75 4.32 4.23 1cc5A1 LYS 17 HB2 -0.18 0.15 0.09 -0.04 1.87 1.89 1cc5A1 LYS 17 HB3 -0.59 -0.04 0.03 -0.04 1.79 1.15 1cc5A1 LYS 17 HG2 -0.21 0.01 0.04 -0.04 1.46 1.25 1cc5A1 LYS 17 HG3 -0.25 -0.05 -0.00 -0.04 1.46 1.11 1cc5A1 LYS 17 HD2 -1.21 -0.04 -0.05 -0.04 1.69 0.34 1cc5A1 LYS 17 HD3 -0.55 0.05 0.19 -0.04 1.68 1.33 1cc5A1 LYS 17 HE2 -0.15 -0.03 0.01 -0.04 2.99 2.78 1cc5A1 LYS 17 HE3 -0.16 -0.01 0.02 -0.04 2.99 2.80 1cc5A1 TYR 18 H 0.02 0.18 -0.08 -0.55 8.29 7.85 1cc5A1 TYR 18 HA 0.03 0.19 0.88 -0.75 4.56 4.91 1cc5A1 TYR 18 HB2 0.03 0.08 0.04 -0.04 3.06 3.17 1cc5A1 TYR 18 HB3 0.03 0.04 -0.22 -0.04 2.98 2.79 1cc5A1 TYR 18 HD2 0.02 0.03 -0.02 -0.04 7.15 7.13 1cc5A1 TYR 18 HE2 0.01 -0.03 -0.02 -0.04 6.85 6.76 1cc5A1 CYS 19 H 0.16 0.31 0.23 -0.55 8.50 8.65 1cc5A1 CYS 19 HA 0.20 0.14 0.47 -0.75 4.58 4.64 1cc5A1 CYS 19 HB2 0.09 -0.07 0.27 -0.04 2.97 3.22 1cc5A1 CYS 19 HB3 0.15 0.01 0.09 -0.04 2.97 3.17 1cc5A1 ASN 20 H 0.07 0.25 -0.19 -0.55 8.53 8.12 1cc5A1 ASN 20 HA 0.08 0.00 0.35 -0.75 4.76 4.43 1cc5A1 ASN 20 HB2 0.02 -0.04 -0.11 -0.04 2.88 2.72 1cc5A1 ASN 20 HB3 0.02 0.07 0.09 -0.04 2.79 2.93 1cc5A1 ASN 20 HD21 -0.06 0.05 -1.05 -0.04 7.03 5.92 1cc5A1 ASN 20 HD22 -0.03 -0.16 -1.46 -0.04 7.74 6.05 1cc5A1 ALA 21 H 0.05 0.24 -0.25 -0.55 8.40 7.89 1cc5A1 ALA 21 HA 0.02 0.01 0.33 -0.75 4.34 3.94 1cc5A1 ALA 21 HB3 0.03 0.04 0.03 -0.04 1.41 1.48 1cc5A1 CYS 22 H 0.03 0.16 -0.36 -0.55 8.50 7.78 1cc5A1 CYS 22 HA -0.04 0.07 1.08 -0.75 4.58 4.94 1cc5A1 CYS 22 HB2 -0.27 0.02 -0.01 -0.04 2.97 2.68 1cc5A1 CYS 22 HB3 -0.14 0.31 0.08 -0.04 2.97 3.18 1cc5A1 HIS 23 H 0.06 0.26 0.11 -0.55 8.41 8.29 1cc5A1 HIS 23 HA 0.11 0.18 0.17 -0.75 4.63 4.33 1cc5A1 HIS 23 HB2 0.14 0.13 0.08 -0.04 3.26 3.57 1cc5A1 HIS 23 HB3 0.24 -0.02 0.00 -0.04 3.20 3.38 1cc5A1 HIS 23 HD2 0.15 0.05 0.10 -0.04 6.97 7.22 1cc5A1 HIS 23 HE1 -0.04 -0.05 -0.01 -0.04 7.75 7.61 1cc5A1 GLY 24 H 0.11 0.41 -0.11 -0.55 8.43 8.29 1cc5A1 GLY 24 HA2 0.09 0.01 0.39 -0.51 4.01 3.99 1cc5A1 GLY 24 HA3 0.06 0.04 0.30 -0.51 4.01 3.89 1cc5A1 THR 25 H 0.03 0.09 -0.15 -0.55 8.28 7.70 1cc5A1 THR 25 HA 0.03 0.07 0.47 -0.75 4.39 4.21 1cc5A1 THR 25 HB 0.01 0.00 0.08 -0.04 4.32 4.37 1cc5A1 THR 25 HG23 0.01 0.01 0.02 -0.04 1.22 1.22 1cc5A1 GLY 26 H 0.00 -0.33 0.22 -0.55 8.43 7.78 1cc5A1 GLY 26 HA2 0.01 0.36 0.29 -0.51 4.01 4.16 1cc5A1 GLY 26 HA3 0.01 0.04 0.53 -0.51 4.01 4.07 1cc5A1 LEU 27 H -0.02 -0.28 0.31 -0.55 8.37 7.84 1cc5A1 LEU 27 HA -0.02 -0.04 0.47 -0.75 4.35 4.01 1cc5A1 LEU 27 HB2 -0.02 -0.03 0.35 -0.04 1.64 1.91 1cc5A1 LEU 27 HB3 -0.03 0.05 0.22 -0.04 1.64 1.84 1cc5A1 LEU 27 HG -0.01 -0.05 0.10 -0.04 1.64 1.63 1cc5A1 LEU 27 HD13 -0.00 0.01 0.10 -0.04 0.93 1.00 1cc5A1 LEU 27 HD23 -0.01 0.03 0.02 -0.04 0.89 0.88 1cc5A1 LEU 28 H -0.03 0.13 0.25 -0.55 8.37 8.17 1cc5A1 LEU 28 HA -0.03 0.00 0.35 -0.75 4.35 3.91 1cc5A1 LEU 28 HB2 -0.05 0.35 -0.26 -0.04 1.64 1.64 1cc5A1 LEU 28 HB3 -0.05 0.00 0.16 -0.04 1.64 1.71 1cc5A1 LEU 28 HG -0.03 -0.00 0.05 -0.04 1.64 1.62 1cc5A1 LEU 28 HD13 -0.02 -0.02 0.03 -0.04 0.93 0.87 1cc5A1 LEU 28 HD23 -0.02 0.02 -0.06 -0.04 0.89 0.79 1cc5A1 ASN 29 H -0.04 0.44 -0.03 -0.55 8.53 8.35 1cc5A1 ASN 29 HA -0.04 0.05 0.25 -0.75 4.76 4.26 1cc5A1 ASN 29 HB2 -0.05 0.30 0.29 -0.04 2.88 3.39 1cc5A1 ASN 29 HB3 -0.05 -0.05 0.20 -0.04 2.79 2.85 1cc5A1 ASN 29 HD21 -0.02 -0.04 -0.01 -0.04 7.03 6.91 1cc5A1 ASN 29 HD22 -0.03 0.04 0.02 -0.04 7.74 7.74 1cc5A1 ALA 30 H -0.09 0.13 -0.61 -0.55 8.40 7.28 1cc5A1 ALA 30 HA -0.15 0.07 0.26 -0.75 4.34 3.76 1cc5A1 ALA 30 HB3 -0.41 0.06 -0.32 -0.04 1.41 0.69 1cc5A1 PRO 31 HA -0.14 -0.05 0.42 -0.51 4.44 4.16 1cc5A1 PRO 31 HB2 -1.61 0.03 -0.00 -0.04 2.28 0.65 1cc5A1 PRO 31 HB3 -0.63 -0.02 0.05 -0.04 2.02 1.38 1cc5A1 PRO 31 HG2 -0.78 -0.01 0.07 -0.04 2.03 1.27 1cc5A1 PRO 31 HG3 -0.63 0.02 0.05 -0.04 2.03 1.43 1cc5A1 PRO 31 HD2 -0.05 0.03 0.16 -0.04 3.68 3.77 1cc5A1 PRO 31 HD3 -0.18 0.26 0.22 -0.04 3.65 3.91 1cc5A1 LYS 32 H 0.09 0.00 0.25 -0.55 8.42 8.22 1cc5A1 LYS 32 HA 0.28 0.44 0.58 -0.75 4.32 4.87 1cc5A1 LYS 32 HB2 0.12 -0.19 0.11 -0.04 1.87 1.87 1cc5A1 LYS 32 HB3 0.12 0.12 0.17 -0.04 1.79 2.16 1cc5A1 LYS 32 HG2 0.07 0.21 -0.03 -0.04 1.46 1.67 1cc5A1 LYS 32 HG3 0.07 0.17 0.22 -0.04 1.46 1.89 1cc5A1 LYS 32 HD2 0.05 -0.14 0.10 -0.04 1.69 1.66 1cc5A1 LYS 32 HD3 0.04 0.11 0.16 -0.04 1.68 1.95 1cc5A1 LYS 32 HE2 0.00 -0.03 0.05 -0.04 2.99 2.98 1cc5A1 LYS 32 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 1cc5A1 VAL 33 H 0.19 0.38 0.21 -0.55 8.24 8.47 1cc5A1 VAL 33 HA 0.09 0.17 0.65 -0.75 4.13 4.28 1cc5A1 VAL 33 HB 0.08 0.02 0.15 -0.04 2.12 2.33 1cc5A1 VAL 33 HG13 -0.02 0.00 -0.12 -0.04 0.97 0.80 1cc5A1 VAL 33 HG23 0.08 -0.01 -0.05 -0.04 0.95 0.93 1cc5A1 GLY 34 H -0.07 0.81 0.18 -0.55 8.43 8.81 1cc5A1 GLY 34 HA2 -0.04 -0.00 0.22 -0.51 4.01 3.68 1cc5A1 GLY 34 HA3 0.02 0.11 0.65 -0.51 4.01 4.29 1cc5A1 ASP 35 H 0.18 0.30 -0.60 -0.55 8.40 7.73 1cc5A1 ASP 35 HA 0.11 -0.02 0.37 -0.75 4.63 4.34 1cc5A1 ASP 35 HB2 0.16 0.07 -0.07 -0.04 2.71 2.82 1cc5A1 ASP 35 HB3 0.31 0.19 0.12 -0.04 2.70 3.28 1cc5A1 SER 36 H 0.08 0.60 0.50 -0.55 8.46 9.09 1cc5A1 SER 36 HA 0.09 0.33 0.40 -0.75 4.49 4.56 1cc5A1 SER 36 HB2 0.03 0.08 0.20 -0.04 3.95 4.21 1cc5A1 SER 36 HB3 0.05 -0.08 0.21 -0.04 3.93 4.07 1cc5A1 ALA 37 H 0.08 0.07 -0.19 -0.55 8.40 7.82 1cc5A1 ALA 37 HA 0.06 0.06 0.44 -0.75 4.34 4.14 1cc5A1 ALA 37 HB3 0.04 0.00 0.08 -0.04 1.41 1.50 1cc5A1 ALA 38 H 0.06 0.12 0.01 -0.55 8.40 8.04 1cc5A1 ALA 38 HA -0.04 0.00 0.37 -0.75 4.34 3.93 1cc5A1 ALA 38 HB3 -0.12 0.05 0.09 -0.04 1.41 1.39 1cc5A1 TRP 39 H 0.29 0.45 -0.32 -0.55 7.97 7.85 1cc5A1 TRP 39 HA 0.00 0.03 0.41 -0.75 4.62 4.31 1cc5A1 TRP 39 HB2 -0.01 0.25 0.03 -0.04 3.23 3.46 1cc5A1 TRP 39 HB3 -0.01 -0.15 0.00 -0.04 3.23 3.02 1cc5A1 TRP 39 HD1 0.00 0.31 -0.07 -0.04 7.22 7.42 1cc5A1 TRP 39 HE1 0.01 0.58 -0.34 -0.04 10.20 10.41 1cc5A1 TRP 39 HE3 -0.03 -0.09 -0.01 -0.04 7.59 7.42 1cc5A1 TRP 39 HZ2 -0.31 0.23 -0.09 -0.04 7.44 7.23 1cc5A1 TRP 39 HZ3 -0.07 -0.08 -0.01 -0.04 7.13 6.93 1cc5A1 TRP 39 HH2 -0.47 -0.01 -0.02 -0.04 7.19 6.65 1cc5A1 LYS 40 H 0.16 0.69 -0.14 -0.55 8.42 8.57 1cc5A1 LYS 40 HA 0.10 -0.06 0.47 -0.75 4.32 4.08 1cc5A1 LYS 40 HB2 0.09 0.40 0.37 -0.04 1.87 2.69 1cc5A1 LYS 40 HB3 0.05 -0.08 0.14 -0.04 1.79 1.86 1cc5A1 LYS 40 HG2 0.06 0.00 0.06 -0.04 1.46 1.53 1cc5A1 LYS 40 HG3 0.05 -0.01 0.02 -0.04 1.46 1.47 1cc5A1 LYS 40 HD2 0.03 0.00 -0.02 -0.04 1.69 1.66 1cc5A1 LYS 40 HD3 0.03 -0.00 -0.11 -0.04 1.68 1.56 1cc5A1 LYS 40 HE2 0.05 -0.12 0.11 -0.04 2.99 2.99 1cc5A1 LYS 40 HE3 0.04 0.01 0.01 -0.04 2.99 3.01 1cc5A1 THR 41 H 0.03 0.42 0.02 -0.55 8.28 8.20 1cc5A1 THR 41 HA 0.02 0.02 0.37 -0.75 4.39 4.04 1cc5A1 THR 41 HB 0.00 -0.02 0.11 -0.04 4.32 4.38 1cc5A1 THR 41 HG23 0.01 0.03 0.01 -0.04 1.22 1.22 1cc5A1 ARG 42 H 0.03 0.19 -0.81 -0.55 8.46 7.31 1cc5A1 ARG 42 HA -0.01 0.08 0.49 -0.75 4.34 4.15 1cc5A1 ARG 42 HB2 0.04 0.24 0.11 -0.04 1.90 2.25 1cc5A1 ARG 42 HB3 0.06 -0.05 -0.11 -0.04 1.80 1.65 1cc5A1 ARG 42 HG2 -0.23 -0.02 -0.01 -0.04 1.67 1.37 1cc5A1 ARG 42 HG3 -0.08 -0.03 -0.00 -0.04 1.67 1.52 1cc5A1 ARG 42 HD2 -0.09 -0.05 -0.06 -0.04 3.22 2.98 1cc5A1 ARG 42 HD3 -0.10 0.22 0.03 -0.04 3.22 3.33 1cc5A1 ALA 43 H 0.09 0.52 0.08 -0.55 8.40 8.54 1cc5A1 ALA 43 HA 0.06 0.13 0.31 -0.75 4.34 4.08 1cc5A1 ALA 43 HB3 0.06 -0.03 0.00 -0.04 1.41 1.41 1cc5A1 ASP 44 H 0.04 0.63 -0.18 -0.55 8.40 8.34 1cc5A1 ASP 44 HA 0.02 -0.03 0.33 -0.75 4.63 4.20 1cc5A1 ASP 44 HB2 0.02 -0.00 0.10 -0.04 2.71 2.79 1cc5A1 ASP 44 HB3 0.01 0.04 -0.00 -0.04 2.70 2.70 1cc5A1 ALA 45 H 0.01 0.38 -0.34 -0.55 8.40 7.91 1cc5A1 ALA 45 HA 0.01 -0.03 0.39 -0.75 4.34 3.95 1cc5A1 ALA 45 HB3 0.00 0.05 0.15 -0.04 1.41 1.57 1cc5A1 LYS 46 H 0.02 0.35 -0.36 -0.55 8.42 7.87 1cc5A1 LYS 46 HA 0.01 0.17 0.91 -0.75 4.32 4.65 1cc5A1 LYS 46 HB2 0.03 0.03 0.02 -0.04 1.87 1.91 1cc5A1 LYS 46 HB3 0.02 -0.19 0.31 -0.04 1.79 1.89 1cc5A1 LYS 46 HG2 0.01 -0.05 0.02 -0.04 1.46 1.39 1cc5A1 LYS 46 HG3 0.01 -0.00 -0.41 -0.04 1.46 1.01 1cc5A1 LYS 46 HD2 0.01 0.01 -0.05 -0.04 1.69 1.63 1cc5A1 LYS 46 HD3 0.02 0.34 0.10 -0.04 1.68 2.10 1cc5A1 LYS 46 HE2 -0.00 -0.01 -0.05 -0.04 2.99 2.89 1cc5A1 LYS 46 HE3 -0.00 -0.04 -0.02 -0.04 2.99 2.89 1cc5A1 GLY 47 H 0.02 0.36 -0.09 -0.55 8.43 8.17 1cc5A1 GLY 47 HA2 0.01 -0.00 0.33 -0.51 4.01 3.84 1cc5A1 GLY 47 HA3 0.01 -0.00 0.48 -0.51 4.01 3.99 1cc5A1 GLY 48 H 0.03 0.45 -0.07 -0.55 8.43 8.28 1cc5A1 GLY 48 HA2 0.02 0.00 0.21 -0.51 4.01 3.73 1cc5A1 GLY 48 HA3 0.02 0.13 0.74 -0.51 4.01 4.39 1cc5A1 LEU 49 H 0.02 0.21 0.12 -0.55 8.37 8.17 1cc5A1 LEU 49 HA 0.03 0.07 0.41 -0.75 4.35 4.10 1cc5A1 LEU 49 HB2 0.01 0.02 0.15 -0.04 1.64 1.78 1cc5A1 LEU 49 HB3 0.00 0.03 0.03 -0.04 1.64 1.67 1cc5A1 LEU 49 HG -0.01 0.03 0.06 -0.04 1.64 1.68 1cc5A1 LEU 49 HD13 -0.01 0.00 0.14 -0.04 0.93 1.02 1cc5A1 LEU 49 HD23 -0.02 0.01 -0.00 -0.04 0.89 0.84 1cc5A1 ASP 50 H 0.02 0.27 -0.96 -0.55 8.40 7.18 1cc5A1 ASP 50 HA 0.02 -0.15 0.79 -0.75 4.63 4.54 1cc5A1 ASP 50 HB2 0.01 0.17 0.14 -0.04 2.71 3.00 1cc5A1 ASP 50 HB3 0.01 -0.02 0.09 -0.04 2.70 2.74 1cc5A1 GLY 51 H 0.03 -0.61 0.14 -0.55 8.43 7.45 1cc5A1 GLY 51 HA2 0.02 0.04 0.28 -0.51 4.01 3.84 1cc5A1 GLY 51 HA3 0.03 0.44 0.49 -0.51 4.01 4.45 1cc5A1 LEU 52 H 0.05 -0.21 0.02 -0.55 8.37 7.68 1cc5A1 LEU 52 HA 0.08 0.30 0.75 -0.75 4.35 4.73 1cc5A1 LEU 52 HB2 0.09 -0.01 0.07 -0.04 1.64 1.75 1cc5A1 LEU 52 HB3 0.19 0.08 0.05 -0.04 1.64 1.92 1cc5A1 LEU 52 HG 0.09 0.13 -0.12 -0.04 1.64 1.70 1cc5A1 LEU 52 HD13 0.28 0.01 -0.05 -0.04 0.93 1.12 1cc5A1 LEU 52 HD23 0.08 0.02 -0.53 -0.04 0.89 0.41 1cc5A1 LEU 53 H 0.04 0.04 0.17 -0.55 8.37 8.07 1cc5A1 LEU 53 HA 0.03 0.15 0.49 -0.75 4.35 4.26 1cc5A1 LEU 53 HB2 0.01 0.07 0.10 -0.04 1.64 1.78 1cc5A1 LEU 53 HB3 0.02 0.05 0.30 -0.04 1.64 1.97 1cc5A1 LEU 53 HG 0.01 0.01 -0.20 -0.04 1.64 1.43 1cc5A1 LEU 53 HD13 0.00 -0.03 -0.02 -0.04 0.93 0.84 1cc5A1 LEU 53 HD23 0.00 -0.01 0.02 -0.04 0.89 0.86 1cc5A1 ALA 54 H 0.02 -0.05 0.01 -0.55 8.40 7.84 1cc5A1 ALA 54 HA 0.01 0.12 0.35 -0.75 4.34 4.07 1cc5A1 ALA 54 HB3 0.01 0.05 -0.02 -0.04 1.41 1.41 1cc5A1 GLN 55 H 0.03 -0.24 -1.20 -0.55 8.47 6.51 1cc5A1 GLN 55 HA 0.02 0.15 0.31 -0.75 4.36 4.09 1cc5A1 GLN 55 HB2 0.04 0.16 -0.43 -0.04 2.15 1.88 1cc5A1 GLN 55 HB3 0.05 0.09 -0.04 -0.04 2.02 2.07 1cc5A1 GLN 55 HG2 0.02 -0.05 -0.05 -0.04 2.40 2.28 1cc5A1 GLN 55 HG3 0.02 0.15 0.05 -0.04 2.39 2.57 1cc5A1 GLN 55 HE21 0.02 -0.03 -0.18 -0.04 6.97 6.74 1cc5A1 GLN 55 HE22 0.04 0.02 -0.47 -0.04 7.69 7.24 1cc5A1 SER 56 H 0.05 0.57 0.07 -0.55 8.46 8.61 1cc5A1 SER 56 HA 0.05 0.12 0.37 -0.75 4.49 4.28 1cc5A1 SER 56 HB2 0.04 -0.01 -0.03 -0.04 3.95 3.91 1cc5A1 SER 56 HB3 0.07 -0.05 0.09 -0.04 3.93 4.00 1cc5A1 LEU 57 H 0.02 0.48 -0.14 -0.55 8.37 8.18 1cc5A1 LEU 57 HA 0.00 0.00 0.42 -0.75 4.35 4.02 1cc5A1 LEU 57 HB2 0.01 0.10 0.03 -0.04 1.64 1.74 1cc5A1 LEU 57 HB3 0.00 0.06 -0.14 -0.04 1.64 1.52 1cc5A1 LEU 57 HG -0.00 0.01 -0.02 -0.04 1.64 1.58 1cc5A1 LEU 57 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.85 1cc5A1 LEU 57 HD23 0.01 0.08 -0.07 -0.04 0.89 0.86 1cc5A1 SER 58 H 0.01 0.18 -0.50 -0.55 8.46 7.61 1cc5A1 SER 58 HA 0.01 0.02 0.55 -0.75 4.49 4.32 1cc5A1 SER 58 HB2 0.01 -0.10 0.08 -0.04 3.95 3.90 1cc5A1 SER 58 HB3 0.01 0.10 0.16 -0.04 3.93 4.16 1cc5A1 GLY 59 H 0.02 0.40 -0.08 -0.55 8.43 8.22 1cc5A1 GLY 59 HA2 0.03 0.00 0.17 -0.51 4.01 3.70 1cc5A1 GLY 59 HA3 0.01 0.08 0.32 -0.51 4.01 3.92 1cc5A1 LEU 60 H 0.01 0.33 -0.00 -0.55 8.37 8.17 1cc5A1 LEU 60 HA 0.00 0.05 0.68 -0.75 4.35 4.33 1cc5A1 LEU 60 HB2 0.00 0.11 -0.19 -0.04 1.64 1.52 1cc5A1 LEU 60 HB3 0.00 -0.04 0.02 -0.04 1.64 1.58 1cc5A1 LEU 60 HG -0.01 -0.02 -0.27 -0.04 1.64 1.29 1cc5A1 LEU 60 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.87 1cc5A1 LEU 60 HD23 -0.02 -0.00 -0.03 -0.04 0.89 0.79 1cc5A1 ASN 61 H -0.00 0.19 0.06 -0.55 8.53 8.24 1cc5A1 ASN 61 HA -0.01 0.03 0.40 -0.75 4.76 4.43 1cc5A1 ASN 61 HB2 -0.02 0.09 -0.03 -0.04 2.88 2.88 1cc5A1 ASN 61 HB3 -0.01 0.03 0.00 -0.04 2.79 2.77 1cc5A1 ASN 61 HD21 -0.01 0.00 -0.04 -0.04 7.03 6.94 1cc5A1 ASN 61 HD22 -0.02 0.03 -0.14 -0.04 7.74 7.57 1cc5A1 ALA 62 H -0.02 0.23 0.37 -0.55 8.40 8.43 1cc5A1 ALA 62 HA -0.01 0.15 0.72 -0.75 4.34 4.45 1cc5A1 ALA 62 HB3 -0.02 0.00 0.04 -0.04 1.41 1.39 1cc5A1 MET 63 H -0.01 0.25 0.09 -0.55 8.47 8.26 1cc5A1 MET 63 HA 0.01 0.12 0.57 -0.75 4.52 4.47 1cc5A1 MET 63 HB2 0.02 -0.00 0.12 -0.04 2.15 2.24 1cc5A1 MET 63 HB3 0.01 0.22 0.28 -0.04 2.03 2.50 1cc5A1 MET 63 HG2 0.06 -0.05 0.01 -0.04 2.63 2.62 1cc5A1 MET 63 HG3 0.05 -0.13 -0.12 -0.04 2.56 2.31 1cc5A1 MET 63 HE3 0.10 0.00 0.05 -0.04 2.10 2.21 1cc5A1 PRO 64 HA 0.01 0.09 0.39 -0.51 4.44 4.43 1cc5A1 PRO 64 HB2 0.02 0.07 -0.13 -0.04 2.28 2.20 1cc5A1 PRO 64 HB3 0.01 -0.02 0.00 -0.04 2.02 1.97 1cc5A1 PRO 64 HG2 0.04 0.17 0.03 -0.04 2.03 2.22 1cc5A1 PRO 64 HG3 0.02 -0.01 0.04 -0.04 2.03 2.05 1cc5A1 PRO 64 HD2 0.05 0.05 0.20 -0.04 3.68 3.94 1cc5A1 PRO 64 HD3 0.01 0.32 0.31 -0.04 3.65 4.24 1cc5A1 PRO 65 HA 0.02 0.07 0.15 -0.51 4.44 4.17 1cc5A1 PRO 65 HB2 0.00 0.03 -0.17 -0.04 2.28 2.11 1cc5A1 PRO 65 HB3 0.01 0.44 -0.28 -0.04 2.02 2.15 1cc5A1 PRO 65 HG2 0.00 -0.05 0.01 -0.04 2.03 1.95 1cc5A1 PRO 65 HG3 0.00 0.05 0.03 -0.04 2.03 2.07 1cc5A1 PRO 65 HD2 0.01 0.03 0.11 -0.04 3.68 3.79 1cc5A1 PRO 65 HD3 0.01 0.17 0.10 -0.04 3.65 3.88 1cc5A1 LYS 66 H 0.01 0.77 0.36 -0.55 8.42 9.01 1cc5A1 LYS 66 HA 0.00 -0.18 -0.05 -0.75 4.32 3.34 1cc5A1 LYS 66 HB2 -0.01 0.07 -0.12 -0.04 1.87 1.77 1cc5A1 LYS 66 HB3 -0.02 0.06 0.20 -0.04 1.79 1.98 1cc5A1 LYS 66 HG2 -0.04 -0.01 0.05 -0.04 1.46 1.42 1cc5A1 LYS 66 HG3 -0.02 -0.09 -0.01 -0.04 1.46 1.31 1cc5A1 LYS 66 HD2 -0.02 0.02 -0.01 -0.04 1.69 1.63 1cc5A1 LYS 66 HD3 -0.05 -0.11 0.14 -0.04 1.68 1.63 1cc5A1 LYS 66 HE2 -0.04 -0.03 -0.15 -0.04 2.99 2.72 1cc5A1 LYS 66 HE3 -0.02 -0.07 -0.12 -0.04 2.99 2.73 1cc5A1 GLY 67 H 0.04 0.21 -0.16 -0.55 8.43 7.98 1cc5A1 GLY 67 HA2 0.09 0.00 0.27 -0.51 4.01 3.87 1cc5A1 GLY 67 HA3 0.04 -0.03 0.31 -0.51 4.01 3.83 1cc5A1 THR 68 H -0.03 1.11 0.85 -0.55 8.28 9.67 1cc5A1 THR 68 HA -0.04 0.14 -0.01 -0.75 4.39 3.73 1cc5A1 THR 68 HB 0.01 0.11 -0.01 -0.04 4.32 4.38 1cc5A1 THR 68 HG23 0.09 0.06 -0.03 -0.04 1.22 1.30 1cc5A1 CYS 69 H -0.21 0.11 -0.13 -0.55 8.50 7.73 1cc5A1 CYS 69 HA -0.68 0.07 0.37 -0.75 4.58 3.59 1cc5A1 CYS 69 HB2 -0.51 -0.16 0.22 -0.04 2.97 2.48 1cc5A1 CYS 69 HB3 -2.39 0.09 0.20 -0.04 2.97 0.83 1cc5A1 ALA 70 H -0.14 0.18 0.13 -0.55 8.40 8.03 1cc5A1 ALA 70 HA -0.06 0.24 0.59 -0.75 4.34 4.35 1cc5A1 ALA 70 HB3 -0.04 0.03 0.11 -0.04 1.41 1.46 1cc5A1 ASP 71 H -0.15 -0.30 -0.58 -0.55 8.40 6.83 1cc5A1 ASP 71 HA -0.04 0.19 0.69 -0.75 4.63 4.72 1cc5A1 ASP 71 HB2 -0.11 -0.11 0.09 -0.04 2.71 2.54 1cc5A1 ASP 71 HB3 -0.04 0.01 -0.11 -0.04 2.70 2.52 1cc5A1 CYS 72 H -0.13 -0.04 -0.10 -0.55 8.50 7.68 1cc5A1 CYS 72 HA -0.04 -0.12 0.32 -0.75 4.58 3.99 1cc5A1 CYS 72 HB2 -0.08 0.27 0.00 -0.04 2.97 3.12 1cc5A1 CYS 72 HB3 -0.04 0.09 -0.07 -0.04 2.97 2.91 1cc5A1 SER 73 H -0.02 -0.04 0.16 -0.55 8.46 8.01 1cc5A1 SER 73 HA -0.01 0.29 0.60 -0.75 4.49 4.61 1cc5A1 SER 73 HB2 -0.01 -0.13 0.25 -0.04 3.95 4.03 1cc5A1 SER 73 HB3 -0.01 0.18 0.13 -0.04 3.93 4.19 1cc5A1 ASP 74 H -0.01 0.22 0.17 -0.55 8.40 8.23 1cc5A1 ASP 74 HA -0.01 0.20 0.57 -0.75 4.63 4.64 1cc5A1 ASP 74 HB2 -0.00 0.00 0.12 -0.04 2.71 2.79 1cc5A1 ASP 74 HB3 -0.00 0.02 0.02 -0.04 2.70 2.70 1cc5A1 ASP 75 H -0.01 0.10 -0.03 -0.55 8.40 7.92 1cc5A1 ASP 75 HA -0.01 0.16 0.49 -0.75 4.63 4.52 1cc5A1 ASP 75 HB2 -0.01 0.01 0.09 -0.04 2.71 2.76 1cc5A1 ASP 75 HB3 -0.01 0.09 0.11 -0.04 2.70 2.86 1cc5A1 GLU 76 H -0.01 0.15 -0.40 -0.55 8.60 7.80 1cc5A1 GLU 76 HA -0.01 0.09 0.58 -0.75 4.29 4.20 1cc5A1 GLU 76 HB2 -0.01 0.13 -0.08 -0.04 2.09 2.08 1cc5A1 GLU 76 HB3 0.01 0.26 0.10 -0.04 1.99 2.31 1cc5A1 GLU 76 HG2 -0.00 -0.13 0.03 -0.04 2.34 2.19 1cc5A1 GLU 76 HG3 -0.01 -0.08 0.09 -0.04 2.34 2.30 1cc5A1 LEU 77 H -0.01 0.20 -0.27 -0.55 8.37 7.74 1cc5A1 LEU 77 HA -0.01 0.13 0.40 -0.75 4.35 4.12 1cc5A1 LEU 77 HB2 -0.01 0.16 0.12 -0.04 1.64 1.86 1cc5A1 LEU 77 HB3 -0.00 0.04 0.04 -0.04 1.64 1.68 1cc5A1 LEU 77 HG -0.01 0.11 -0.11 -0.04 1.64 1.58 1cc5A1 LEU 77 HD13 0.02 -0.03 -0.08 -0.04 0.93 0.80 1cc5A1 LEU 77 HD23 -0.01 0.00 -0.11 -0.04 0.89 0.73 1cc5A1 LYS 78 H -0.01 0.17 -0.49 -0.55 8.42 7.53 1cc5A1 LYS 78 HA -0.02 0.11 0.54 -0.75 4.32 4.20 1cc5A1 LYS 78 HB2 -0.01 0.06 0.09 -0.04 1.87 1.97 1cc5A1 LYS 78 HB3 -0.01 0.06 0.09 -0.04 1.79 1.89 1cc5A1 LYS 78 HG2 -0.03 -0.05 -0.12 -0.04 1.46 1.22 1cc5A1 LYS 78 HG3 -0.01 0.04 0.10 -0.04 1.46 1.54 1cc5A1 LYS 78 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.63 1cc5A1 LYS 78 HD3 -0.01 -0.00 0.01 -0.04 1.68 1.63 1cc5A1 LYS 78 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1cc5A1 LYS 78 HE3 -0.00 0.03 0.00 -0.04 2.99 2.98 1cc5A1 ALA 79 H -0.02 0.18 -0.33 -0.55 8.40 7.68 1cc5A1 ALA 79 HA -0.05 -0.04 0.43 -0.75 4.34 3.94 1cc5A1 ALA 79 HB3 -0.02 0.10 -0.15 -0.04 1.41 1.30 1cc5A1 ALA 80 H -0.04 0.27 -0.40 -0.55 8.40 7.68 1cc5A1 ALA 80 HA -0.07 0.13 0.52 -0.75 4.34 4.16 1cc5A1 ALA 80 HB3 -0.01 -0.00 -0.01 -0.04 1.41 1.34 1cc5A1 ILE 81 H -0.09 -0.01 -0.62 -0.55 8.25 6.98 1cc5A1 ILE 81 HA -0.29 0.16 0.64 -0.75 4.18 3.92 1cc5A1 ILE 81 HB -0.05 -0.01 0.21 -0.04 1.89 2.00 1cc5A1 ILE 81 HG12 0.06 0.01 -0.01 -0.04 1.49 1.51 1cc5A1 ILE 81 HG13 -0.02 0.10 -0.04 -0.04 1.21 1.21 1cc5A1 ILE 81 HG23 -0.04 -0.02 -0.10 -0.04 0.93 0.73 1cc5A1 ILE 81 HD13 0.05 -0.05 -0.20 -0.04 0.88 0.63 1cc5A1 GLY 82 H -0.11 0.52 -0.12 -0.55 8.43 8.17 1cc5A1 GLY 82 HA2 -0.12 -0.04 0.32 -0.51 4.01 3.66 1cc5A1 GLY 82 HA3 -0.10 0.01 0.34 -0.51 4.01 3.75 1cc5A1 LYS 83 H -0.16 0.22 -0.59 -0.55 8.42 7.34 1cc5A1 LYS 83 HA -0.16 0.16 0.78 -0.75 4.32 4.35 1cc5A1 LYS 83 HB2 -0.09 0.63 0.01 -0.04 1.87 2.37 1cc5A1 LYS 83 HB3 -0.11 -0.10 -0.11 -0.04 1.79 1.43 1cc5A1 LYS 83 HG2 -0.07 0.06 -0.01 -0.04 1.46 1.40 1cc5A1 LYS 83 HG3 -0.06 -0.11 -0.03 -0.04 1.46 1.22 1cc5A1 LYS 83 HD2 -0.06 -0.04 0.00 -0.04 1.69 1.55 1cc5A1 LYS 83 HD3 -0.08 -0.03 0.06 -0.04 1.68 1.59 1cc5A1 LYS 83 HE2 -0.08 -0.04 -0.06 -0.04 2.99 2.77 1cc5A1 LYS 83 HE3 -0.15 -0.02 -0.17 -0.04 2.99 2.61 1cc5A1 MET 84 H -0.48 0.23 -0.48 -0.55 8.47 7.19 1cc5A1 MET 84 HA -0.30 0.13 0.70 -0.75 4.52 4.29 1cc5A1 MET 84 HB2 -0.96 0.00 0.14 -0.04 2.15 1.29 1cc5A1 MET 84 HB3 -0.68 0.05 -0.02 -0.04 2.03 1.34 1cc5A1 MET 84 HG2 -0.13 -0.05 0.01 -0.04 2.63 2.42 1cc5A1 MET 84 HG3 -0.22 0.18 -0.02 -0.04 2.56 2.46 1cc5A1 MET 84 HE3 -0.27 -0.01 -0.01 -0.04 2.10 1.77 1cc5A1 SER 85 H -0.81 0.20 -0.09 -0.55 8.46 7.21 1cc5A1 SER 85 HA -1.28 0.06 0.24 -0.75 4.49 2.76 1cc5A1 SER 85 HB2 -0.57 0.66 0.14 -0.04 3.95 4.13 1cc5A1 SER 85 HB3 -0.28 0.06 -0.20 -0.04 3.93 3.47 1cc5A1 GLY 86 H -0.24 0.46 -0.28 -0.55 8.43 7.82 1cc5A1 GLY 86 HA2 -0.09 0.01 0.30 -0.51 4.01 3.73 1cc5A1 GLY 86 HA3 -0.06 0.13 0.71 -0.51 4.01 4.27 1cc5A1 LEU 87 H -0.06 0.23 -0.63 -0.55 8.37 7.35 1cc5A1 LEU 87 HA -0.06 0.03 0.12 -0.75 4.35 3.69 1cc5A1 LEU 87 HB2 -0.05 0.53 0.15 -0.04 1.64 2.23 1cc5A1 LEU 87 HB3 -0.02 -0.05 -0.03 -0.04 1.64 1.50 1cc5A1 LEU 87 HG -0.05 -0.05 0.12 -0.04 1.64 1.62 1cc5A1 LEU 87 HD13 -0.04 0.02 0.10 -0.04 0.93 0.98 1cc5A1 LEU 87 HD23 -0.01 -0.03 0.04 -0.04 0.89 0.84