============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 13 0.840 -0.348 9.000 0.063 -99.200 -91.000 TYR 14 0.840 -7.591 3.311 -0.567 -99.200 -91.000 TRP 43 1.040 1.765 1.511 3.511 -99.200 -91.000 TRP6 43 1.020 4.036 1.376 4.135 -99.200 -91.000 PHE 50 1.000 4.942 -0.053 -2.336 -99.200 -91.000 PHE 60 1.000 -2.888 -7.855 -5.082 -99.200 -91.000 PHE 70 1.000 -7.420 -11.621 3.486 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ksqA19 SER 1 HA -0.01 -0.11 0.18 -0.75 4.49 3.80 1ksqA19 SER 1 HB2 -0.01 -0.01 0.05 -0.04 3.95 3.93 1ksqA19 SER 1 HB3 -0.01 -0.00 0.11 -0.04 3.93 3.99 1ksqA19 ALA 2 H -0.02 0.06 -0.02 -0.55 8.40 7.88 1ksqA19 ALA 2 HA -0.01 0.08 0.50 -0.75 4.34 4.15 1ksqA19 ALA 2 HB3 -0.02 0.02 -0.04 -0.04 1.41 1.32 1ksqA19 ASP 3 H -0.02 0.32 0.21 -0.55 8.40 8.36 1ksqA19 ASP 3 HA -0.03 0.06 0.37 -0.75 4.63 4.29 1ksqA19 ASP 3 HB2 -0.04 -0.10 0.05 -0.04 2.71 2.58 1ksqA19 ASP 3 HB3 -0.03 0.15 0.19 -0.04 2.70 2.97 1ksqA19 GLN 4 H -0.04 0.12 -0.01 -0.55 8.47 7.98 1ksqA19 GLN 4 HA -0.05 0.16 0.40 -0.75 4.36 4.10 1ksqA19 GLN 4 HB2 -0.03 0.32 0.10 -0.04 2.15 2.49 1ksqA19 GLN 4 HB3 -0.03 -0.06 -0.01 -0.04 2.02 1.88 1ksqA19 GLN 4 HG2 -0.04 -0.13 -0.05 -0.04 2.40 2.14 1ksqA19 GLN 4 HG3 -0.05 0.05 -0.03 -0.04 2.39 2.32 1ksqA19 GLN 4 HE21 -0.02 -0.05 -0.01 -0.04 6.97 6.85 1ksqA19 GLN 4 HE22 -0.02 0.02 -0.00 -0.04 7.69 7.65 1ksqA19 PRO 5 HA -0.10 0.05 0.40 -0.51 4.44 4.28 1ksqA19 PRO 5 HB2 -0.18 -0.01 0.22 -0.04 2.28 2.27 1ksqA19 PRO 5 HB3 -0.19 0.02 0.14 -0.04 2.02 1.95 1ksqA19 PRO 5 HG2 -0.11 0.14 0.02 -0.04 2.03 2.04 1ksqA19 PRO 5 HG3 -0.10 0.03 0.05 -0.04 2.03 1.97 1ksqA19 PRO 5 HD2 -0.09 0.21 0.08 -0.04 3.68 3.84 1ksqA19 PRO 5 HD3 -0.07 0.11 0.08 -0.04 3.65 3.73 1ksqA19 LYS 6 H -0.06 1.05 0.20 -0.55 8.42 9.06 1ksqA19 LYS 6 HA -0.07 0.11 0.87 -0.75 4.32 4.48 1ksqA19 LYS 6 HB2 -0.05 -0.01 -0.17 -0.04 1.87 1.60 1ksqA19 LYS 6 HB3 -0.03 0.06 0.10 -0.04 1.79 1.89 1ksqA19 LYS 6 HG2 -0.01 0.02 0.10 -0.04 1.46 1.52 1ksqA19 LYS 6 HG3 -0.03 -0.06 0.09 -0.04 1.46 1.42 1ksqA19 LYS 6 HD2 -0.03 0.01 -0.06 -0.04 1.69 1.57 1ksqA19 LYS 6 HD3 -0.01 0.03 -0.00 -0.04 1.68 1.66 1ksqA19 LYS 6 HE2 0.01 0.04 0.00 -0.04 2.99 2.99 1ksqA19 LYS 6 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 1ksqA19 GLU 7 H -0.05 0.04 -0.08 -0.55 8.60 7.96 1ksqA19 GLU 7 HA 0.01 0.24 0.82 -0.75 4.29 4.61 1ksqA19 GLU 7 HB2 0.00 0.05 0.14 -0.04 2.09 2.24 1ksqA19 GLU 7 HB3 -0.01 0.02 -0.08 -0.04 1.99 1.87 1ksqA19 GLU 7 HG2 -0.01 -0.05 -0.20 -0.04 2.34 2.04 1ksqA19 GLU 7 HG3 0.01 0.02 -0.03 -0.04 2.34 2.30 1ksqA19 GLU 8 H -0.02 0.02 -0.10 -0.55 8.60 7.95 1ksqA19 GLU 8 HA 0.15 0.25 0.88 -0.75 4.29 4.82 1ksqA19 GLU 8 HB2 0.05 -0.02 -0.11 -0.04 2.09 1.97 1ksqA19 GLU 8 HB3 0.04 -0.07 0.16 -0.04 1.99 2.08 1ksqA19 GLU 8 HG2 0.42 0.03 -0.11 -0.04 2.34 2.64 1ksqA19 GLU 8 HG3 0.15 0.07 -0.01 -0.04 2.34 2.52 1ksqA19 LYS 9 H 0.21 0.27 -0.02 -0.55 8.42 8.31 1ksqA19 LYS 9 HA 0.61 0.18 1.02 -0.75 4.32 5.38 1ksqA19 LYS 9 HB2 0.21 -0.06 -0.36 -0.04 1.87 1.62 1ksqA19 LYS 9 HB3 0.14 -0.06 -0.19 -0.04 1.79 1.64 1ksqA19 LYS 9 HG2 0.09 0.01 -0.09 -0.04 1.46 1.43 1ksqA19 LYS 9 HG3 0.12 -0.03 0.08 -0.04 1.46 1.59 1ksqA19 LYS 9 HD2 0.16 0.12 -0.61 -0.04 1.69 1.32 1ksqA19 LYS 9 HD3 0.09 0.05 -0.23 -0.04 1.68 1.54 1ksqA19 LYS 9 HE2 0.06 -0.02 -0.02 -0.04 2.99 2.97 1ksqA19 LYS 9 HE3 0.04 -0.08 -0.26 -0.04 2.99 2.65 1ksqA19 LYS 10 H 0.87 0.36 0.26 -0.55 8.42 9.35 1ksqA19 LYS 10 HA -0.11 0.20 0.77 -0.75 4.32 4.43 1ksqA19 LYS 10 HB2 -1.66 -0.06 -0.19 -0.04 1.87 -0.08 1ksqA19 LYS 10 HB3 -1.07 0.27 0.05 -0.04 1.79 1.00 1ksqA19 LYS 10 HG2 -0.48 -0.04 -0.25 -0.04 1.46 0.65 1ksqA19 LYS 10 HG3 -0.32 -0.03 -0.16 -0.04 1.46 0.91 1ksqA19 LYS 10 HD2 -0.10 0.01 0.11 -0.04 1.69 1.67 1ksqA19 LYS 10 HD3 -0.06 0.09 -0.36 -0.04 1.68 1.30 1ksqA19 LYS 10 HE2 -0.02 0.02 -0.04 -0.04 2.99 2.90 1ksqA19 LYS 10 HE3 -0.12 -0.03 -0.07 -0.04 2.99 2.73 1ksqA19 GLU 11 H -0.29 0.29 0.23 -0.55 8.60 8.28 1ksqA19 GLU 11 HA -0.04 0.07 0.63 -0.75 4.29 4.20 1ksqA19 GLU 11 HB2 0.11 -0.04 0.04 -0.04 2.09 2.16 1ksqA19 GLU 11 HB3 -0.05 0.07 0.03 -0.04 1.99 2.00 1ksqA19 GLU 11 HG2 -0.08 -0.07 0.09 -0.04 2.34 2.24 1ksqA19 GLU 11 HG3 -0.04 -0.07 0.21 -0.04 2.34 2.39 1ksqA19 CYS 12 H 0.02 0.70 0.20 -0.55 8.50 8.88 1ksqA19 CYS 12 HA 0.27 -0.01 0.60 -0.75 4.58 4.68 1ksqA19 CYS 12 HB2 0.23 -0.04 0.11 -0.04 2.97 3.23 1ksqA19 CYS 12 HB3 -0.10 -0.02 0.09 -0.04 2.97 2.89 1ksqA19 TYR 13 H 0.29 0.34 0.26 -0.55 8.29 8.63 1ksqA19 TYR 13 HA -0.07 0.10 0.86 -0.75 4.56 4.70 1ksqA19 TYR 13 HB2 0.06 0.22 0.12 -0.04 3.06 3.42 1ksqA19 TYR 13 HB3 0.04 -0.14 0.03 -0.04 2.98 2.87 1ksqA19 TYR 13 HD2 -0.04 0.11 -0.57 -0.04 7.15 6.61 1ksqA19 TYR 13 HE2 -0.07 0.02 -0.27 -0.04 6.85 6.49 1ksqA19 TYR 14 H -0.04 0.17 0.05 -0.55 8.29 7.93 1ksqA19 TYR 14 HA 0.07 0.04 0.74 -0.75 4.56 4.66 1ksqA19 TYR 14 HB2 0.01 -0.04 0.11 -0.04 3.06 3.10 1ksqA19 TYR 14 HB3 0.03 0.08 0.19 -0.04 2.98 3.24 1ksqA19 TYR 14 HD2 0.05 -0.11 -0.06 -0.04 7.15 6.99 1ksqA19 TYR 14 HE2 0.07 -0.11 -0.05 -0.04 6.85 6.72 1ksqA19 ASN 15 H 0.16 -0.07 -0.40 -0.55 8.53 7.67 1ksqA19 ASN 15 HA 0.10 0.15 0.29 -0.75 4.76 4.54 1ksqA19 ASN 15 HB2 0.08 0.04 -0.47 -0.04 2.88 2.49 1ksqA19 ASN 15 HB3 0.05 -0.02 -0.12 -0.04 2.79 2.65 1ksqA19 ASN 15 HD21 0.03 -0.01 -0.03 -0.04 7.03 6.98 1ksqA19 ASN 15 HD22 0.04 -0.01 -0.03 -0.04 7.74 7.70 1ksqA19 LEU 16 H 0.19 -0.01 -0.11 -0.55 8.37 7.89 1ksqA19 LEU 16 HA 0.35 0.06 0.82 -0.75 4.35 4.82 1ksqA19 LEU 16 HB2 0.31 0.06 -0.02 -0.04 1.64 1.95 1ksqA19 LEU 16 HB3 0.11 0.01 -0.02 -0.04 1.64 1.70 1ksqA19 LEU 16 HG -0.02 -0.09 -0.28 -0.04 1.64 1.21 1ksqA19 LEU 16 HD13 -0.62 0.02 -0.24 -0.04 0.93 0.04 1ksqA19 LEU 16 HD23 -0.06 0.04 -0.54 -0.04 0.89 0.29 1ksqA19 ASN 17 H 0.04 0.08 -0.13 -0.55 8.53 7.98 1ksqA19 ASN 17 HA 0.02 0.09 0.25 -0.75 4.76 4.36 1ksqA19 ASN 17 HB2 0.03 0.17 0.09 -0.04 2.88 3.13 1ksqA19 ASN 17 HB3 0.02 -0.05 -0.06 -0.04 2.79 2.66 1ksqA19 ASN 17 HD21 0.03 -0.04 -0.07 -0.04 7.03 6.91 1ksqA19 ASN 17 HD22 0.02 -0.02 -0.02 -0.04 7.74 7.68 1ksqA19 ASP 18 H -0.01 0.15 -0.20 -0.55 8.40 7.78 1ksqA19 ASP 18 HA -0.01 0.14 0.29 -0.75 4.63 4.30 1ksqA19 ASP 18 HB2 0.00 0.26 -0.44 -0.04 2.71 2.49 1ksqA19 ASP 18 HB3 -0.00 -0.18 -0.18 -0.04 2.70 2.30 1ksqA19 ALA 19 H -0.00 0.30 0.05 -0.55 8.40 8.20 1ksqA19 ALA 19 HA -0.07 -0.39 0.04 -0.75 4.34 3.17 1ksqA19 ALA 19 HB3 -0.01 0.03 0.12 -0.04 1.41 1.51 1ksqA19 SER 20 H -0.03 0.36 -0.09 -0.55 8.46 8.16 1ksqA19 SER 20 HA -0.01 0.17 0.47 -0.75 4.49 4.36 1ksqA19 SER 20 HB2 -0.00 0.01 0.08 -0.04 3.95 4.00 1ksqA19 SER 20 HB3 -0.00 0.32 -0.04 -0.04 3.93 4.17 1ksqA19 LEU 21 H -0.00 0.06 -0.05 -0.55 8.37 7.84 1ksqA19 LEU 21 HA 0.01 0.25 0.80 -0.75 4.35 4.65 1ksqA19 LEU 21 HB2 0.01 0.08 0.11 -0.04 1.64 1.80 1ksqA19 LEU 21 HB3 0.01 0.03 0.02 -0.04 1.64 1.65 1ksqA19 LEU 21 HG 0.00 -0.10 -0.08 -0.04 1.64 1.43 1ksqA19 LEU 21 HD13 0.01 0.03 -0.44 -0.04 0.93 0.49 1ksqA19 LEU 21 HD23 0.01 0.03 -0.09 -0.04 0.89 0.79 1ksqA19 CYS 22 H -0.01 -0.12 -0.13 -0.55 8.50 7.69 1ksqA19 CYS 22 HA 0.01 -0.29 0.13 -0.75 4.58 3.68 1ksqA19 CYS 22 HB2 0.05 -0.06 -0.07 -0.04 2.97 2.85 1ksqA19 CYS 22 HB3 -0.09 -0.03 0.13 -0.04 2.97 2.94 1ksqA19 ASP 23 H 0.23 -0.27 0.19 -0.55 8.40 8.00 1ksqA19 ASP 23 HA 0.10 0.03 0.77 -0.75 4.63 4.78 1ksqA19 ASP 23 HB2 0.06 0.06 0.08 -0.04 2.71 2.86 1ksqA19 ASP 23 HB3 0.09 0.19 0.32 -0.04 2.70 3.25 1ksqA19 ASN 24 H -0.01 0.21 0.15 -0.55 8.53 8.34 1ksqA19 ASN 24 HA -0.27 0.04 0.84 -0.75 4.76 4.61 1ksqA19 ASN 24 HB2 -0.34 0.02 -0.01 -0.04 2.88 2.51 1ksqA19 ASN 24 HB3 -1.08 0.02 -0.03 -0.04 2.79 1.65 1ksqA19 ASN 24 HD21 -0.15 0.03 -0.09 -0.04 7.03 6.78 1ksqA19 ASN 24 HD22 -0.05 0.03 -0.06 -0.04 7.74 7.62 1ksqA19 VAL 25 H -0.20 -0.06 0.09 -0.55 8.24 7.53 1ksqA19 VAL 25 HA -0.06 0.11 0.45 -0.75 4.13 3.88 1ksqA19 VAL 25 HB -0.02 0.20 -0.28 -0.04 2.12 1.99 1ksqA19 VAL 25 HG13 0.02 -0.04 -0.18 -0.04 0.97 0.72 1ksqA19 VAL 25 HG23 -0.01 0.01 0.04 -0.04 0.95 0.95 1ksqA19 LEU 26 H -0.11 -0.04 0.04 -0.55 8.37 7.71 1ksqA19 LEU 26 HA -0.08 0.09 0.54 -0.75 4.35 4.14 1ksqA19 LEU 26 HB2 0.05 -0.04 -0.18 -0.04 1.64 1.43 1ksqA19 LEU 26 HB3 0.07 0.03 0.07 -0.04 1.64 1.77 1ksqA19 LEU 26 HG -0.02 0.05 0.23 -0.04 1.64 1.86 1ksqA19 LEU 26 HD13 0.01 0.02 -0.08 -0.04 0.93 0.84 1ksqA19 LEU 26 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.87 1ksqA19 ALA 27 H -0.18 0.25 0.09 -0.55 8.40 8.00 1ksqA19 ALA 27 HA -0.50 0.16 0.50 -0.75 4.34 3.74 1ksqA19 ALA 27 HB3 -0.54 -0.04 -0.20 -0.04 1.41 0.59 1ksqA19 PRO 28 HA -0.04 0.15 0.61 -0.51 4.44 4.65 1ksqA19 PRO 28 HB2 0.03 0.08 -0.01 -0.04 2.28 2.34 1ksqA19 PRO 28 HB3 0.00 0.06 0.05 -0.04 2.02 2.10 1ksqA19 PRO 28 HG2 0.06 -0.02 -0.10 -0.04 2.03 1.92 1ksqA19 PRO 28 HG3 0.05 0.09 -0.00 -0.04 2.03 2.13 1ksqA19 PRO 28 HD2 -0.14 0.05 0.18 -0.04 3.68 3.73 1ksqA19 PRO 28 HD3 -0.11 0.19 0.13 -0.04 3.65 3.82 1ksqA19 ASN 29 H 0.02 0.18 0.14 -0.55 8.53 8.32 1ksqA19 ASN 29 HA 0.06 0.24 0.95 -0.75 4.76 5.27 1ksqA19 ASN 29 HB2 0.04 0.01 0.09 -0.04 2.88 2.98 1ksqA19 ASN 29 HB3 0.03 0.02 -0.21 -0.04 2.79 2.58 1ksqA19 ASN 29 HD21 0.01 0.03 -0.00 -0.04 7.03 7.02 1ksqA19 ASN 29 HD22 -0.01 0.02 0.01 -0.04 7.74 7.71 1ksqA19 VAL 30 H 0.30 0.39 0.26 -0.55 8.24 8.64 1ksqA19 VAL 30 HA 0.15 0.22 0.71 -0.75 4.13 4.46 1ksqA19 VAL 30 HB 0.11 -0.04 0.16 -0.04 2.12 2.31 1ksqA19 VAL 30 HG13 0.11 0.02 -0.44 -0.04 0.97 0.62 1ksqA19 VAL 30 HG23 0.21 0.02 -0.12 -0.04 0.95 1.02 1ksqA19 THR 31 H 0.08 0.18 0.16 -0.55 8.28 8.16 1ksqA19 THR 31 HA -0.02 0.30 0.94 -0.75 4.39 4.86 1ksqA19 THR 31 HB -0.16 0.00 0.12 -0.04 4.32 4.24 1ksqA19 THR 31 HG23 -0.02 0.04 -0.16 -0.04 1.22 1.03 1ksqA19 LYS 32 H -1.74 0.44 0.27 -0.55 8.42 6.84 1ksqA19 LYS 32 HA -1.46 -0.05 0.30 -0.75 4.32 2.35 1ksqA19 LYS 32 HB2 -2.87 0.07 0.14 -0.04 1.87 -0.83 1ksqA19 LYS 32 HB3 -1.02 0.06 0.11 -0.04 1.79 0.90 1ksqA19 LYS 32 HG2 -0.10 -0.06 -0.12 -0.04 1.46 1.14 1ksqA19 LYS 32 HG3 -0.05 -0.00 0.04 -0.04 1.46 1.41 1ksqA19 LYS 32 HD2 -0.33 0.04 -0.10 -0.04 1.69 1.26 1ksqA19 LYS 32 HD3 -0.41 -0.01 -0.06 -0.04 1.68 1.16 1ksqA19 LYS 32 HE2 -0.58 0.02 -0.01 -0.04 2.99 2.38 1ksqA19 LYS 32 HE3 -0.70 0.02 0.02 -0.04 2.99 2.29 1ksqA19 GLN 33 H -0.39 0.07 -0.60 -0.55 8.47 7.01 1ksqA19 GLN 33 HA -0.14 -0.03 0.54 -0.75 4.36 3.98 1ksqA19 GLN 33 HB2 -0.10 -0.09 0.10 -0.04 2.15 2.02 1ksqA19 GLN 33 HB3 -0.11 0.18 0.12 -0.04 2.02 2.16 1ksqA19 GLN 33 HG2 -0.22 -0.15 0.08 -0.04 2.40 2.07 1ksqA19 GLN 33 HG3 -0.18 0.17 0.12 -0.04 2.39 2.46 1ksqA19 GLN 33 HE21 -0.13 0.03 0.12 -0.04 6.97 6.95 1ksqA19 GLN 33 HE22 -0.11 0.02 0.02 -0.04 7.69 7.59 1ksqA19 GLU 34 H -0.08 0.33 0.10 -0.55 8.60 8.42 1ksqA19 GLU 34 HA 0.07 0.12 0.50 -0.75 4.29 4.22 1ksqA19 GLU 34 HB2 0.08 -0.12 0.11 -0.04 2.09 2.12 1ksqA19 GLU 34 HB3 0.08 0.02 0.06 -0.04 1.99 2.10 1ksqA19 GLU 34 HG2 -0.00 -0.05 0.22 -0.04 2.34 2.47 1ksqA19 GLU 34 HG3 0.04 0.03 0.09 -0.04 2.34 2.46 1ksqA19 CYS 35 H 0.07 0.26 -0.17 -0.55 8.50 8.11 1ksqA19 CYS 35 HA 0.25 0.08 0.27 -0.75 4.58 4.42 1ksqA19 CYS 35 HB2 0.38 0.03 -0.04 -0.04 2.97 3.30 1ksqA19 CYS 35 HB3 0.31 -0.04 -0.10 -0.04 2.97 3.10 1ksqA19 CYS 36 H 0.14 0.40 -0.14 -0.55 8.50 8.35 1ksqA19 CYS 36 HA 0.21 0.02 0.14 -0.75 4.58 4.19 1ksqA19 CYS 36 HB2 0.12 0.19 0.07 -0.04 2.97 3.31 1ksqA19 CYS 36 HB3 0.18 -0.20 -0.08 -0.04 2.97 2.84 1ksqA19 CYS 37 H 0.09 0.50 -0.35 -0.55 8.50 8.20 1ksqA19 CYS 37 HA 0.31 -0.11 0.19 -0.75 4.58 4.22 1ksqA19 CYS 37 HB2 -0.11 0.20 -0.19 -0.04 2.97 2.83 1ksqA19 CYS 37 HB3 0.07 0.19 0.27 -0.04 2.97 3.46 1ksqA19 THR 38 H 0.19 0.42 -0.90 -0.55 8.28 7.45 1ksqA19 THR 38 HA 0.13 -0.21 0.78 -0.75 4.39 4.33 1ksqA19 THR 38 HB 0.21 0.25 0.11 -0.04 4.32 4.85 1ksqA19 THR 38 HG23 0.06 -0.09 0.17 -0.04 1.22 1.31 1ksqA19 SER 39 H 0.16 0.62 -0.12 -0.55 8.46 8.58 1ksqA19 SER 39 HA 0.04 -0.08 0.46 -0.75 4.49 4.15 1ksqA19 SER 39 HB2 -0.06 -0.12 -0.23 -0.04 3.95 3.49 1ksqA19 SER 39 HB3 -0.09 0.22 0.39 -0.04 3.93 4.41 1ksqA19 GLY 40 H 0.04 0.10 0.14 -0.55 8.43 8.16 1ksqA19 GLY 40 HA2 -0.00 0.16 0.53 -0.51 4.01 4.19 1ksqA19 GLY 40 HA3 0.29 -0.03 0.47 -0.51 4.01 4.23 1ksqA19 ALA 41 H 0.20 0.15 0.39 -0.55 8.40 8.60 1ksqA19 ALA 41 HA 0.04 0.16 0.65 -0.75 4.34 4.44 1ksqA19 ALA 41 HB3 0.12 0.02 -0.17 -0.04 1.41 1.34 1ksqA19 GLY 42 H 0.19 0.49 0.46 -0.55 8.43 9.03 1ksqA19 GLY 42 HA2 -0.06 0.14 0.69 -0.51 4.01 4.27 1ksqA19 GLY 42 HA3 0.01 -0.06 0.21 -0.51 4.01 3.67 1ksqA19 TRP 43 H 0.60 0.43 0.27 -0.55 7.97 8.71 1ksqA19 TRP 43 HA 0.17 0.21 0.96 -0.75 4.62 5.21 1ksqA19 TRP 43 HB2 0.24 -0.02 -0.07 -0.04 3.23 3.33 1ksqA19 TRP 43 HB3 0.47 0.02 0.14 -0.04 3.23 3.81 1ksqA19 TRP 43 HD1 0.11 -0.03 -0.23 -0.04 7.22 7.04 1ksqA19 TRP 43 HE1 0.05 0.55 -0.02 -0.04 10.20 10.73 1ksqA19 TRP 43 HE3 -0.10 -0.02 -0.07 -0.04 7.59 7.36 1ksqA19 TRP 43 HZ2 0.00 -0.09 -0.12 -0.04 7.44 7.18 1ksqA19 TRP 43 HZ3 -0.14 0.04 -0.03 -0.04 7.13 6.96 1ksqA19 TRP 43 HH2 -0.04 -0.03 -0.23 -0.04 7.19 6.84 1ksqA19 GLY 44 H -0.59 0.65 0.13 -0.55 8.43 8.08 1ksqA19 GLY 44 HA2 -1.15 0.08 0.28 -0.51 4.01 2.72 1ksqA19 GLY 44 HA3 -0.35 0.11 0.44 -0.51 4.01 3.71 1ksqA19 ASP 45 H -0.27 0.48 -0.20 -0.55 8.40 7.87 1ksqA19 ASP 45 HA -0.15 0.11 0.95 -0.75 4.63 4.78 1ksqA19 ASP 45 HB2 -0.09 0.08 -0.02 -0.04 2.71 2.64 1ksqA19 ASP 45 HB3 -0.16 0.01 -0.01 -0.04 2.70 2.50 1ksqA19 ASN 46 H 0.03 0.18 -0.02 -0.55 8.53 8.18 1ksqA19 ASN 46 HA 0.12 -0.04 0.26 -0.75 4.76 4.35 1ksqA19 ASN 46 HB2 0.01 -0.02 -0.08 -0.04 2.88 2.74 1ksqA19 ASN 46 HB3 0.00 0.11 -0.01 -0.04 2.79 2.85 1ksqA19 ASN 46 HD21 0.02 0.03 -0.03 -0.04 7.03 7.01 1ksqA19 ASN 46 HD22 0.01 0.00 -0.03 -0.04 7.74 7.69 1ksqA19 CYS 47 H -0.12 0.06 -0.08 -0.55 8.50 7.80 1ksqA19 CYS 47 HA -0.09 -0.09 0.32 -0.75 4.58 3.96 1ksqA19 CYS 47 HB2 -0.02 0.14 -0.39 -0.04 2.97 2.66 1ksqA19 CYS 47 HB3 -0.02 0.09 0.05 -0.04 2.97 3.04 1ksqA19 GLU 48 H -0.16 -0.10 -1.01 -0.55 8.60 6.78 1ksqA19 GLU 48 HA -0.05 0.24 0.80 -0.75 4.29 4.52 1ksqA19 GLU 48 HB2 -0.11 -0.21 0.21 -0.04 2.09 1.94 1ksqA19 GLU 48 HB3 -0.06 -0.06 0.19 -0.04 1.99 2.02 1ksqA19 GLU 48 HG2 -0.06 0.14 -0.40 -0.04 2.34 1.98 1ksqA19 GLU 48 HG3 -0.06 -0.09 0.03 -0.04 2.34 2.18 1ksqA19 ILE 49 H -0.14 0.01 -0.35 -0.55 8.25 7.22 1ksqA19 ILE 49 HA -0.06 0.29 0.56 -0.75 4.18 4.21 1ksqA19 ILE 49 HB -0.34 -0.07 -0.36 -0.04 1.89 1.07 1ksqA19 ILE 49 HG12 -0.52 0.08 -0.47 -0.04 1.49 0.54 1ksqA19 ILE 49 HG13 -0.40 -0.17 -0.67 -0.04 1.21 -0.08 1ksqA19 ILE 49 HG23 -0.03 0.03 -0.53 -0.04 0.93 0.35 1ksqA19 ILE 49 HD13 -1.60 -0.02 -0.40 -0.04 0.88 -1.18 1ksqA19 PHE 50 H 0.50 0.28 0.07 -0.55 8.34 8.63 1ksqA19 PHE 50 HA 0.02 0.23 0.92 -0.75 4.62 5.04 1ksqA19 PHE 50 HB2 0.06 0.07 0.04 -0.04 3.15 3.29 1ksqA19 PHE 50 HB3 0.10 0.03 -0.05 -0.04 3.06 3.10 1ksqA19 PHE 50 HD2 0.17 0.01 0.14 -0.04 7.28 7.55 1ksqA19 PHE 50 HE2 0.15 -0.05 -0.00 -0.04 7.38 7.43 1ksqA19 PHE 50 HZ 0.03 -0.02 -0.08 -0.04 7.32 7.21 1ksqA19 PRO 51 HA -0.13 0.29 0.54 -0.51 4.44 4.64 1ksqA19 PRO 51 HB2 -0.10 0.03 0.12 -0.04 2.28 2.28 1ksqA19 PRO 51 HB3 -0.06 0.11 0.13 -0.04 2.02 2.16 1ksqA19 PRO 51 HG2 -0.04 -0.01 0.14 -0.04 2.03 2.08 1ksqA19 PRO 51 HG3 -0.01 0.08 0.13 -0.04 2.03 2.18 1ksqA19 PRO 51 HD2 0.08 0.09 0.25 -0.04 3.68 4.06 1ksqA19 PRO 51 HD3 0.00 0.07 0.12 -0.04 3.65 3.81 1ksqA19 CYS 52 H -0.19 0.50 0.20 -0.55 8.50 8.47 1ksqA19 CYS 52 HA -0.22 0.05 0.60 -0.75 4.58 4.26 1ksqA19 CYS 52 HB2 -0.14 -0.12 0.02 -0.04 2.97 2.70 1ksqA19 CYS 52 HB3 -1.65 0.09 -0.29 -0.04 2.97 1.08 1ksqA19 PRO 53 HA 0.02 0.07 0.29 -0.51 4.44 4.31 1ksqA19 PRO 53 HB2 0.21 -0.37 0.16 -0.04 2.28 2.25 1ksqA19 PRO 53 HB3 0.34 0.08 -0.03 -0.04 2.02 2.36 1ksqA19 PRO 53 HG2 -0.07 0.04 -0.02 -0.04 2.03 1.94 1ksqA19 PRO 53 HG3 0.13 0.43 0.16 -0.04 2.03 2.71 1ksqA19 PRO 53 HD2 0.01 0.15 0.11 -0.04 3.68 3.91 1ksqA19 PRO 53 HD3 0.09 0.12 0.41 -0.04 3.65 4.23 1ksqA19 VAL 54 H 0.12 -0.14 0.13 -0.55 8.24 7.80 1ksqA19 VAL 54 HA -0.03 0.35 0.87 -0.75 4.13 4.58 1ksqA19 VAL 54 HB 0.05 -0.20 -0.10 -0.04 2.12 1.84 1ksqA19 VAL 54 HG13 0.00 0.06 0.07 -0.04 0.97 1.06 1ksqA19 VAL 54 HG23 0.00 -0.04 -0.16 -0.04 0.95 0.71 1ksqA19 LEU 55 H -0.09 -0.20 0.03 -0.55 8.37 7.56 1ksqA19 LEU 55 HA -0.58 -0.05 0.38 -0.75 4.35 3.35 1ksqA19 LEU 55 HB2 -0.15 0.01 -0.48 -0.04 1.64 0.97 1ksqA19 LEU 55 HB3 -0.13 0.12 0.01 -0.04 1.64 1.60 1ksqA19 LEU 55 HG -0.24 0.02 -0.01 -0.04 1.64 1.38 1ksqA19 LEU 55 HD13 -0.61 -0.03 0.01 -0.04 0.93 0.26 1ksqA19 LEU 55 HD23 -0.14 0.03 -0.06 -0.04 0.89 0.68 1ksqA19 GLY 56 H -0.11 0.10 0.09 -0.55 8.43 7.97 1ksqA19 GLY 56 HA2 0.08 0.06 0.32 -0.51 4.01 3.96 1ksqA19 GLY 56 HA3 -0.00 0.09 0.36 -0.51 4.01 3.95 1ksqA19 THR 57 H 0.14 -0.15 -0.44 -0.55 8.28 7.28 1ksqA19 THR 57 HA 0.04 0.26 0.64 -0.75 4.39 4.58 1ksqA19 THR 57 HB 0.05 -0.27 0.00 -0.04 4.32 4.06 1ksqA19 THR 57 HG23 0.02 0.05 0.04 -0.04 1.22 1.29 1ksqA19 ALA 58 H 0.04 0.18 0.05 -0.55 8.40 8.12 1ksqA19 ALA 58 HA 0.03 0.19 0.40 -0.75 4.34 4.21 1ksqA19 ALA 58 HB3 0.04 0.04 0.08 -0.04 1.41 1.52 1ksqA19 GLU 59 H 0.07 0.14 0.01 -0.55 8.60 8.27 1ksqA19 GLU 59 HA 0.11 0.12 0.28 -0.75 4.29 4.05 1ksqA19 GLU 59 HB2 0.07 0.08 0.11 -0.04 2.09 2.32 1ksqA19 GLU 59 HB3 0.09 -0.28 0.10 -0.04 1.99 1.85 1ksqA19 GLU 59 HG2 0.20 -0.05 -0.06 -0.04 2.34 2.38 1ksqA19 GLU 59 HG3 0.35 0.02 0.00 -0.04 2.34 2.67 1ksqA19 PHE 60 H 0.19 -0.03 -0.13 -0.55 8.34 7.82 1ksqA19 PHE 60 HA 0.02 0.06 0.26 -0.75 4.62 4.21 1ksqA19 PHE 60 HB2 -0.00 -0.46 0.15 -0.04 3.15 2.80 1ksqA19 PHE 60 HB3 -0.00 -0.05 -0.02 -0.04 3.06 2.95 1ksqA19 PHE 60 HD2 0.00 -0.04 -0.09 -0.04 7.28 7.11 1ksqA19 PHE 60 HE2 0.01 0.15 -0.05 -0.04 7.38 7.45 1ksqA19 PHE 60 HZ 0.01 -0.02 -0.48 -0.04 7.32 6.79 1ksqA19 THR 61 H 0.19 0.05 -0.23 -0.55 8.28 7.74 1ksqA19 THR 61 HA -0.25 0.18 0.28 -0.75 4.39 3.85 1ksqA19 THR 61 HB -0.03 -0.01 0.03 -0.04 4.32 4.26 1ksqA19 THR 61 HG23 0.11 -0.10 0.05 -0.04 1.22 1.24 1ksqA19 GLU 62 H -0.06 0.51 -0.73 -0.55 8.60 7.78 1ksqA19 GLU 62 HA -0.09 0.03 0.51 -0.75 4.29 3.99 1ksqA19 GLU 62 HB2 -0.01 0.06 0.16 -0.04 2.09 2.26 1ksqA19 GLU 62 HB3 -0.05 -0.12 0.00 -0.04 1.99 1.78 1ksqA19 GLU 62 HG2 -0.02 0.11 -0.06 -0.04 2.34 2.33 1ksqA19 GLU 62 HG3 0.01 -0.18 -0.18 -0.04 2.34 1.95 1ksqA19 MET 63 H -0.11 0.39 0.17 -0.55 8.47 8.38 1ksqA19 MET 63 HA -0.13 -0.01 0.58 -0.75 4.52 4.21 1ksqA19 MET 63 HB2 -0.04 0.07 0.24 -0.04 2.15 2.38 1ksqA19 MET 63 HB3 -0.01 -0.09 -0.04 -0.04 2.03 1.85 1ksqA19 MET 63 HG2 -0.15 0.36 0.12 -0.04 2.63 2.92 1ksqA19 MET 63 HG3 0.10 -0.17 -0.26 -0.04 2.56 2.18 1ksqA19 MET 63 HE3 0.15 -0.03 -0.11 -0.04 2.10 2.07 1ksqA19 CYS 64 H -0.46 0.67 -0.43 -0.55 8.50 7.73 1ksqA19 CYS 64 HA -0.29 0.15 0.76 -0.75 4.58 4.45 1ksqA19 CYS 64 HB2 -0.67 -0.12 -0.21 -0.04 2.97 1.94 1ksqA19 CYS 64 HB3 -1.93 -0.09 -0.11 -0.04 2.97 0.80 1ksqA19 PRO 65 HA -0.18 0.21 0.47 -0.51 4.44 4.43 1ksqA19 PRO 65 HB2 -0.16 0.00 -0.01 -0.04 2.28 2.07 1ksqA19 PRO 65 HB3 -0.15 0.07 0.08 -0.04 2.02 1.98 1ksqA19 PRO 65 HG2 -0.31 -0.01 0.00 -0.04 2.03 1.67 1ksqA19 PRO 65 HG3 -0.18 0.03 0.01 -0.04 2.03 1.85 1ksqA19 PRO 65 HD2 -0.28 0.04 0.12 -0.04 3.68 3.51 1ksqA19 PRO 65 HD3 -0.21 0.23 -0.16 -0.04 3.65 3.48 1ksqA19 LYS 66 H -0.34 0.02 -0.27 -0.55 8.42 7.27 1ksqA19 LYS 66 HA -0.16 0.17 0.72 -0.75 4.32 4.30 1ksqA19 LYS 66 HB2 -0.84 -0.04 0.08 -0.04 1.87 1.02 1ksqA19 LYS 66 HB3 -0.26 0.03 0.09 -0.04 1.79 1.60 1ksqA19 LYS 66 HG2 -0.04 0.03 -0.03 -0.04 1.46 1.38 1ksqA19 LYS 66 HG3 -0.13 0.03 0.02 -0.04 1.46 1.33 1ksqA19 LYS 66 HD2 -0.28 -0.01 -0.06 -0.04 1.69 1.30 1ksqA19 LYS 66 HD3 -1.08 -0.01 -0.02 -0.04 1.68 0.53 1ksqA19 LYS 66 HE2 0.30 0.03 -0.01 -0.04 2.99 3.27 1ksqA19 LYS 66 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 1ksqA19 GLY 67 H -0.05 0.16 0.03 -0.55 8.43 8.03 1ksqA19 GLY 67 HA2 0.26 0.02 0.30 -0.51 4.01 4.09 1ksqA19 GLY 67 HA3 0.13 0.11 0.30 -0.51 4.01 4.04 1ksqA19 LYS 68 H 0.21 0.05 0.09 -0.55 8.42 8.22 1ksqA19 LYS 68 HA 0.26 0.11 0.37 -0.75 4.32 4.31 1ksqA19 LYS 68 HB2 -0.13 -0.08 0.13 -0.04 1.87 1.75 1ksqA19 LYS 68 HB3 0.01 0.03 0.05 -0.04 1.79 1.84 1ksqA19 LYS 68 HG2 0.01 -0.05 0.05 -0.04 1.46 1.42 1ksqA19 LYS 68 HG3 -0.12 -0.03 0.01 -0.04 1.46 1.28 1ksqA19 LYS 68 HD2 -0.06 -0.03 -0.01 -0.04 1.69 1.56 1ksqA19 LYS 68 HD3 -0.01 0.02 -0.11 -0.04 1.68 1.54 1ksqA19 LYS 68 HE2 -0.04 -0.03 0.06 -0.04 2.99 2.94 1ksqA19 LYS 68 HE3 -0.06 -0.01 0.02 -0.04 2.99 2.90 1ksqA19 GLY 69 H 0.13 0.25 0.28 -0.55 8.43 8.55 1ksqA19 GLY 69 HA2 0.10 -0.17 0.56 -0.51 4.01 3.99 1ksqA19 GLY 69 HA3 0.06 -0.00 0.43 -0.51 4.01 3.99 1ksqA19 PHE 70 H 0.22 -0.04 0.07 -0.55 8.34 8.04 1ksqA19 PHE 70 HA 0.03 0.29 0.87 -0.75 4.62 5.05 1ksqA19 PHE 70 HB2 0.04 0.12 -0.03 -0.04 3.15 3.24 1ksqA19 PHE 70 HB3 0.03 -0.06 0.04 -0.04 3.06 3.04 1ksqA19 PHE 70 HD2 0.01 0.01 -0.06 -0.04 7.28 7.20 1ksqA19 PHE 70 HE2 -0.00 -0.01 -0.02 -0.04 7.38 7.30 1ksqA19 PHE 70 HZ -0.00 -0.01 -0.01 -0.04 7.32 7.25 1ksqA19 VAL 71 H 0.10 -0.12 0.11 -0.55 8.24 7.78 1ksqA19 VAL 71 HA -0.26 0.21 0.73 -0.75 4.13 4.05 1ksqA19 VAL 71 HB 0.02 0.01 0.07 -0.04 2.12 2.18 1ksqA19 VAL 71 HG13 0.16 -0.03 0.07 -0.04 0.97 1.12 1ksqA19 VAL 71 HG23 0.05 -0.02 -0.17 -0.04 0.95 0.76 1ksqA19 PRO 72 HA -0.01 0.22 0.62 -0.51 4.44 4.76 1ksqA19 PRO 72 HB2 0.03 0.02 0.12 -0.04 2.28 2.41 1ksqA19 PRO 72 HB3 0.05 0.10 0.06 -0.04 2.02 2.19 1ksqA19 PRO 72 HG2 0.05 -0.19 0.24 -0.04 2.03 2.09 1ksqA19 PRO 72 HG3 0.09 0.14 0.10 -0.04 2.03 2.32 1ksqA19 PRO 72 HD2 0.05 -0.02 0.07 -0.04 3.68 3.73 1ksqA19 PRO 72 HD3 0.07 0.06 0.26 -0.04 3.65 3.99 1ksqA19 ALA 73 H 0.02 -0.19 0.14 -0.55 8.40 7.82 1ksqA19 ALA 73 HA 0.00 0.20 0.21 -0.75 4.34 4.00 1ksqA19 ALA 73 HB3 -0.00 0.01 -0.06 -0.04 1.41 1.32 1ksqA19 GLY 74 H 0.02 -0.13 0.24 -0.55 8.43 8.01 1ksqA19 GLY 74 HA2 0.00 0.02 0.43 -0.51 4.01 3.95 1ksqA19 GLY 74 HA3 -0.01 0.22 0.67 -0.51 4.01 4.38 1ksqA19 GLU 75 H -0.01 -0.19 0.07 -0.55 8.60 7.92 1ksqA19 GLU 75 HA -0.10 0.23 0.48 -0.75 4.29 4.14 1ksqA19 GLU 75 HB2 0.02 -0.16 0.06 -0.04 2.09 1.97 1ksqA19 GLU 75 HB3 0.04 0.03 0.08 -0.04 1.99 2.09 1ksqA19 GLU 75 HG2 -0.01 0.09 -0.01 -0.04 2.34 2.36 1ksqA19 GLU 75 HG3 0.03 -0.01 -0.07 -0.04 2.34 2.24