============================================================================= 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 0.122 9.211 -0.093 -99.200 -91.000 TYR 14 0.840 -7.993 3.555 -2.639 -99.200 -91.000 TRP 43 1.040 1.732 1.432 3.563 -99.200 -91.000 TRP6 43 1.020 3.921 1.019 4.342 -99.200 -91.000 PHE 50 1.000 7.222 2.599 -0.149 -99.200 -91.000 PHE 60 1.000 -2.766 -8.288 -4.719 -99.200 -91.000 PHE 70 1.000 -7.715 -12.101 2.591 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ksqA12 SER 1 HA -0.01 -0.05 0.17 -0.75 4.49 3.84 1ksqA12 SER 1 HB2 -0.01 -0.01 -0.00 -0.04 3.95 3.88 1ksqA12 SER 1 HB3 -0.02 -0.06 -0.09 -0.04 3.93 3.72 1ksqA12 ALA 2 H -0.02 0.14 -0.05 -0.55 8.40 7.93 1ksqA12 ALA 2 HA -0.03 0.14 0.79 -0.75 4.34 4.49 1ksqA12 ALA 2 HB3 -0.03 0.01 0.04 -0.04 1.41 1.39 1ksqA12 ASP 3 H -0.03 0.09 -0.12 -0.55 8.40 7.80 1ksqA12 ASP 3 HA -0.03 0.25 0.95 -0.75 4.63 5.05 1ksqA12 ASP 3 HB2 -0.03 0.06 0.02 -0.04 2.71 2.71 1ksqA12 ASP 3 HB3 -0.02 0.05 -0.02 -0.04 2.70 2.67 1ksqA12 GLN 4 H -0.04 0.08 0.01 -0.55 8.47 7.98 1ksqA12 GLN 4 HA -0.07 0.24 0.52 -0.75 4.36 4.30 1ksqA12 GLN 4 HB2 -0.05 -0.07 -0.20 -0.04 2.15 1.79 1ksqA12 GLN 4 HB3 -0.07 -0.07 -0.01 -0.04 2.02 1.84 1ksqA12 GLN 4 HG2 -0.08 0.11 0.18 -0.04 2.40 2.57 1ksqA12 GLN 4 HG3 -0.06 0.05 -0.01 -0.04 2.39 2.32 1ksqA12 GLN 4 HE21 -0.08 0.03 0.00 -0.04 6.97 6.89 1ksqA12 GLN 4 HE22 -0.09 -0.04 -0.00 -0.04 7.69 7.52 1ksqA12 PRO 5 HA -0.06 0.04 0.36 -0.51 4.44 4.27 1ksqA12 PRO 5 HB2 -0.16 -0.01 0.21 -0.04 2.28 2.28 1ksqA12 PRO 5 HB3 -0.10 0.02 0.12 -0.04 2.02 2.03 1ksqA12 PRO 5 HG2 -0.09 0.08 -0.02 -0.04 2.03 1.95 1ksqA12 PRO 5 HG3 -0.07 0.05 0.02 -0.04 2.03 1.99 1ksqA12 PRO 5 HD2 -0.10 0.26 0.07 -0.04 3.68 3.88 1ksqA12 PRO 5 HD3 -0.07 0.14 0.02 -0.04 3.65 3.70 1ksqA12 LYS 6 H -0.06 0.85 0.48 -0.55 8.42 9.15 1ksqA12 LYS 6 HA -0.10 0.09 0.90 -0.75 4.32 4.46 1ksqA12 LYS 6 HB2 -0.08 0.03 -0.14 -0.04 1.87 1.64 1ksqA12 LYS 6 HB3 -0.05 0.04 0.15 -0.04 1.79 1.89 1ksqA12 LYS 6 HG2 -0.05 -0.05 0.13 -0.04 1.46 1.45 1ksqA12 LYS 6 HG3 -0.08 -0.01 0.04 -0.04 1.46 1.37 1ksqA12 LYS 6 HD2 -0.06 0.04 0.02 -0.04 1.69 1.65 1ksqA12 LYS 6 HD3 -0.03 -0.00 0.07 -0.04 1.68 1.67 1ksqA12 LYS 6 HE2 -0.03 -0.03 0.04 -0.04 2.99 2.92 1ksqA12 LYS 6 HE3 -0.06 -0.00 0.03 -0.04 2.99 2.91 1ksqA12 GLU 7 H -0.03 0.11 -0.15 -0.55 8.60 7.99 1ksqA12 GLU 7 HA 0.02 0.23 0.81 -0.75 4.29 4.59 1ksqA12 GLU 7 HB2 0.02 0.04 0.15 -0.04 2.09 2.26 1ksqA12 GLU 7 HB3 -0.00 -0.01 -0.09 -0.04 1.99 1.85 1ksqA12 GLU 7 HG2 0.03 -0.02 -0.19 -0.04 2.34 2.12 1ksqA12 GLU 7 HG3 0.03 0.02 0.08 -0.04 2.34 2.43 1ksqA12 GLU 8 H 0.03 0.11 -0.13 -0.55 8.60 8.05 1ksqA12 GLU 8 HA 0.19 0.19 0.74 -0.75 4.29 4.66 1ksqA12 GLU 8 HB2 0.36 -0.06 0.10 -0.04 2.09 2.44 1ksqA12 GLU 8 HB3 0.42 0.06 0.00 -0.04 1.99 2.43 1ksqA12 GLU 8 HG2 0.12 0.30 -0.42 -0.04 2.34 2.29 1ksqA12 GLU 8 HG3 0.08 -0.20 -0.32 -0.04 2.34 1.86 1ksqA12 LYS 9 H 0.23 0.25 0.03 -0.55 8.42 8.37 1ksqA12 LYS 9 HA 0.61 0.23 0.93 -0.75 4.32 5.34 1ksqA12 LYS 9 HB2 0.20 -0.06 -0.27 -0.04 1.87 1.71 1ksqA12 LYS 9 HB3 0.15 -0.05 -0.11 -0.04 1.79 1.74 1ksqA12 LYS 9 HG2 0.10 0.01 -0.07 -0.04 1.46 1.46 1ksqA12 LYS 9 HG3 0.12 -0.03 0.07 -0.04 1.46 1.59 1ksqA12 LYS 9 HD2 0.18 0.12 -0.48 -0.04 1.69 1.46 1ksqA12 LYS 9 HD3 0.10 0.02 -0.21 -0.04 1.68 1.54 1ksqA12 LYS 9 HE2 0.06 -0.02 -0.07 -0.04 2.99 2.92 1ksqA12 LYS 9 HE3 0.06 -0.08 -0.51 -0.04 2.99 2.42 1ksqA12 LYS 10 H 0.77 0.48 0.25 -0.55 8.42 9.38 1ksqA12 LYS 10 HA -0.09 0.19 0.79 -0.75 4.32 4.46 1ksqA12 LYS 10 HB2 -1.42 -0.05 -0.19 -0.04 1.87 0.17 1ksqA12 LYS 10 HB3 -0.97 0.26 -0.06 -0.04 1.79 0.98 1ksqA12 LYS 10 HG2 -0.46 -0.02 -0.21 -0.04 1.46 0.72 1ksqA12 LYS 10 HG3 -0.31 -0.07 -0.10 -0.04 1.46 0.94 1ksqA12 LYS 10 HD2 -0.09 0.01 0.13 -0.04 1.69 1.71 1ksqA12 LYS 10 HD3 -0.05 0.07 -0.39 -0.04 1.68 1.27 1ksqA12 LYS 10 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.96 1ksqA12 LYS 10 HE3 -0.07 -0.02 -0.06 -0.04 2.99 2.80 1ksqA12 GLU 11 H -0.30 0.27 0.21 -0.55 8.60 8.24 1ksqA12 GLU 11 HA -0.01 0.01 0.71 -0.75 4.29 4.25 1ksqA12 GLU 11 HB2 -0.01 0.01 0.21 -0.04 2.09 2.27 1ksqA12 GLU 11 HB3 -0.01 0.12 -0.04 -0.04 1.99 2.01 1ksqA12 GLU 11 HG2 -0.02 0.04 0.01 -0.04 2.34 2.33 1ksqA12 GLU 11 HG3 -0.04 -0.06 -0.01 -0.04 2.34 2.18 1ksqA12 CYS 12 H 0.10 0.57 0.07 -0.55 8.50 8.70 1ksqA12 CYS 12 HA 0.23 -0.04 0.71 -0.75 4.58 4.73 1ksqA12 CYS 12 HB2 0.34 -0.14 0.12 -0.04 2.97 3.25 1ksqA12 CYS 12 HB3 0.18 0.03 0.04 -0.04 2.97 3.18 1ksqA12 TYR 13 H 0.25 0.77 0.36 -0.55 8.29 9.12 1ksqA12 TYR 13 HA 0.03 0.12 0.93 -0.75 4.56 4.88 1ksqA12 TYR 13 HB2 -0.05 -0.04 -0.17 -0.04 3.06 2.76 1ksqA12 TYR 13 HB3 -0.01 -0.13 -0.11 -0.04 2.98 2.68 1ksqA12 TYR 13 HD2 -0.08 0.06 -0.48 -0.04 7.15 6.62 1ksqA12 TYR 13 HE2 -0.09 0.13 -0.47 -0.04 6.85 6.38 1ksqA12 TYR 14 H 0.06 -0.01 0.14 -0.55 8.29 7.93 1ksqA12 TYR 14 HA 0.06 0.23 0.61 -0.75 4.56 4.70 1ksqA12 TYR 14 HB2 -0.00 -0.14 -0.80 -0.04 3.06 2.08 1ksqA12 TYR 14 HB3 -0.01 0.01 -0.21 -0.04 2.98 2.73 1ksqA12 TYR 14 HD2 0.03 -0.07 -0.05 -0.04 7.15 7.01 1ksqA12 TYR 14 HE2 0.02 -0.07 -0.03 -0.04 6.85 6.74 1ksqA12 ASN 15 H 0.10 -0.04 0.03 -0.55 8.53 8.08 1ksqA12 ASN 15 HA 0.09 0.24 0.45 -0.75 4.76 4.78 1ksqA12 ASN 15 HB2 0.04 -0.07 -0.49 -0.04 2.88 2.32 1ksqA12 ASN 15 HB3 0.01 -0.10 -0.41 -0.04 2.79 2.24 1ksqA12 ASN 15 HD21 0.06 0.17 0.05 -0.04 7.03 7.27 1ksqA12 ASN 15 HD22 0.03 -0.01 -0.02 -0.04 7.74 7.70 1ksqA12 LEU 16 H 0.16 -0.09 -0.13 -0.55 8.37 7.77 1ksqA12 LEU 16 HA 0.27 0.19 0.52 -0.75 4.35 4.57 1ksqA12 LEU 16 HB2 0.02 -0.15 0.02 -0.04 1.64 1.49 1ksqA12 LEU 16 HB3 0.43 0.01 -0.08 -0.04 1.64 1.96 1ksqA12 LEU 16 HG 0.01 -0.13 -0.15 -0.04 1.64 1.32 1ksqA12 LEU 16 HD13 0.07 0.05 -0.59 -0.04 0.93 0.42 1ksqA12 LEU 16 HD23 0.06 0.02 -0.37 -0.04 0.89 0.57 1ksqA12 ASN 17 H 0.02 -0.09 0.09 -0.55 8.53 8.01 1ksqA12 ASN 17 HA 0.03 0.11 0.19 -0.75 4.76 4.34 1ksqA12 ASN 17 HB2 0.04 0.03 -0.26 -0.04 2.88 2.65 1ksqA12 ASN 17 HB3 0.02 -0.03 0.08 -0.04 2.79 2.82 1ksqA12 ASN 17 HD21 0.03 -0.01 0.00 -0.04 7.03 7.01 1ksqA12 ASN 17 HD22 0.02 -0.05 0.02 -0.04 7.74 7.69 1ksqA12 ASP 18 H -0.02 -0.16 0.08 -0.55 8.40 7.75 1ksqA12 ASP 18 HA -0.00 0.09 0.36 -0.75 4.63 4.32 1ksqA12 ASP 18 HB2 0.01 0.06 -0.31 -0.04 2.71 2.42 1ksqA12 ASP 18 HB3 -0.00 -0.02 -0.06 -0.04 2.70 2.58 1ksqA12 ALA 19 H -0.01 0.26 0.12 -0.55 8.40 8.22 1ksqA12 ALA 19 HA -0.13 -0.07 0.33 -0.75 4.34 3.71 1ksqA12 ALA 19 HB3 -0.01 0.00 0.27 -0.04 1.41 1.63 1ksqA12 SER 20 H -0.05 0.41 0.72 -0.55 8.46 8.99 1ksqA12 SER 20 HA -0.02 0.07 0.47 -0.75 4.49 4.25 1ksqA12 SER 20 HB2 -0.01 -0.02 0.08 -0.04 3.95 3.96 1ksqA12 SER 20 HB3 -0.01 0.24 -0.08 -0.04 3.93 4.05 1ksqA12 LEU 21 H -0.01 0.24 0.23 -0.55 8.37 8.28 1ksqA12 LEU 21 HA 0.01 0.22 0.85 -0.75 4.35 4.67 1ksqA12 LEU 21 HB2 0.02 0.02 -0.05 -0.04 1.64 1.59 1ksqA12 LEU 21 HB3 0.01 0.02 -0.03 -0.04 1.64 1.60 1ksqA12 LEU 21 HG 0.00 -0.06 -0.01 -0.04 1.64 1.53 1ksqA12 LEU 21 HD13 0.01 0.03 -0.46 -0.04 0.93 0.48 1ksqA12 LEU 21 HD23 0.01 0.02 -0.08 -0.04 0.89 0.80 1ksqA12 CYS 22 H -0.01 0.46 0.26 -0.55 8.50 8.66 1ksqA12 CYS 22 HA 0.05 -0.16 0.07 -0.75 4.58 3.79 1ksqA12 CYS 22 HB2 -0.17 0.12 -0.18 -0.04 2.97 2.70 1ksqA12 CYS 22 HB3 -0.10 -0.46 -0.07 -0.04 2.97 2.30 1ksqA12 ASP 23 H 0.12 0.16 0.25 -0.55 8.40 8.38 1ksqA12 ASP 23 HA 0.12 0.16 0.83 -0.75 4.63 4.99 1ksqA12 ASP 23 HB2 0.03 0.06 0.09 -0.04 2.71 2.85 1ksqA12 ASP 23 HB3 0.03 -0.08 0.14 -0.04 2.70 2.76 1ksqA12 ASN 24 H -0.07 0.28 0.13 -0.55 8.53 8.32 1ksqA12 ASN 24 HA -0.29 -0.18 0.75 -0.75 4.76 4.28 1ksqA12 ASN 24 HB2 -1.82 0.06 -0.24 -0.04 2.88 0.84 1ksqA12 ASN 24 HB3 -0.43 0.05 -0.02 -0.04 2.79 2.35 1ksqA12 ASN 24 HD21 -0.20 0.04 -0.29 -0.04 7.03 6.54 1ksqA12 ASN 24 HD22 -0.16 0.05 -0.05 -0.04 7.74 7.54 1ksqA12 VAL 25 H -0.10 -0.16 0.10 -0.55 8.24 7.53 1ksqA12 VAL 25 HA -0.07 0.09 0.32 -0.75 4.13 3.72 1ksqA12 VAL 25 HB -0.04 0.23 -0.26 -0.04 2.12 2.01 1ksqA12 VAL 25 HG13 -0.02 0.01 -0.18 -0.04 0.97 0.74 1ksqA12 VAL 25 HG23 -0.04 0.00 0.12 -0.04 0.95 1.00 1ksqA12 LEU 26 H -0.04 -0.18 0.18 -0.55 8.37 7.78 1ksqA12 LEU 26 HA -0.10 0.11 0.30 -0.75 4.35 3.91 1ksqA12 LEU 26 HB2 -0.07 -0.06 -0.52 -0.04 1.64 0.95 1ksqA12 LEU 26 HB3 -0.60 0.04 0.09 -0.04 1.64 1.13 1ksqA12 LEU 26 HG -0.16 -0.01 0.22 -0.04 1.64 1.65 1ksqA12 LEU 26 HD13 -0.09 0.01 -0.00 -0.04 0.93 0.80 1ksqA12 LEU 26 HD23 -0.46 -0.01 0.05 -0.04 0.89 0.44 1ksqA12 ALA 27 H 0.00 -0.00 0.13 -0.55 8.40 7.99 1ksqA12 ALA 27 HA 0.22 0.25 0.75 -0.75 4.34 4.80 1ksqA12 ALA 27 HB3 0.21 -0.03 -0.53 -0.04 1.41 1.02 1ksqA12 PRO 28 HA 0.04 0.13 0.55 -0.51 4.44 4.64 1ksqA12 PRO 28 HB2 0.07 0.07 0.02 -0.04 2.28 2.40 1ksqA12 PRO 28 HB3 0.05 0.05 0.04 -0.04 2.02 2.11 1ksqA12 PRO 28 HG2 0.11 -0.01 -0.14 -0.04 2.03 1.95 1ksqA12 PRO 28 HG3 0.08 0.07 -0.03 -0.04 2.03 2.12 1ksqA12 PRO 28 HD2 0.16 0.06 0.14 -0.04 3.68 4.01 1ksqA12 PRO 28 HD3 0.11 0.20 0.06 -0.04 3.65 3.99 1ksqA12 ASN 29 H 0.06 0.16 0.16 -0.55 8.53 8.37 1ksqA12 ASN 29 HA 0.11 0.08 1.10 -0.75 4.76 5.29 1ksqA12 ASN 29 HB2 0.06 -0.01 0.08 -0.04 2.88 2.97 1ksqA12 ASN 29 HB3 0.04 0.03 -0.25 -0.04 2.79 2.57 1ksqA12 ASN 29 HD21 0.02 0.03 0.00 -0.04 7.03 7.04 1ksqA12 ASN 29 HD22 0.01 0.01 0.02 -0.04 7.74 7.74 1ksqA12 VAL 30 H 0.36 0.32 0.30 -0.55 8.24 8.67 1ksqA12 VAL 30 HA 0.16 0.18 0.65 -0.75 4.13 4.37 1ksqA12 VAL 30 HB 0.10 -0.08 0.19 -0.04 2.12 2.28 1ksqA12 VAL 30 HG13 0.12 0.01 -0.47 -0.04 0.97 0.59 1ksqA12 VAL 30 HG23 0.17 0.02 -0.15 -0.04 0.95 0.95 1ksqA12 THR 31 H 0.05 0.18 0.18 -0.55 8.28 8.14 1ksqA12 THR 31 HA -0.06 0.35 0.99 -0.75 4.39 4.92 1ksqA12 THR 31 HB -0.19 -0.00 0.10 -0.04 4.32 4.19 1ksqA12 THR 31 HG23 0.00 0.06 -0.21 -0.04 1.22 1.03 1ksqA12 LYS 32 H -2.07 0.41 0.26 -0.55 8.42 6.47 1ksqA12 LYS 32 HA -1.49 -0.06 0.31 -0.75 4.32 2.32 1ksqA12 LYS 32 HB2 -2.28 0.05 0.15 -0.04 1.87 -0.24 1ksqA12 LYS 32 HB3 -0.76 0.11 0.09 -0.04 1.79 1.19 1ksqA12 LYS 32 HG2 -0.20 -0.03 -0.08 -0.04 1.46 1.10 1ksqA12 LYS 32 HG3 0.08 -0.02 0.04 -0.04 1.46 1.52 1ksqA12 LYS 32 HD2 -0.13 0.05 -0.07 -0.04 1.69 1.50 1ksqA12 LYS 32 HD3 0.11 0.00 -0.04 -0.04 1.68 1.71 1ksqA12 LYS 32 HE2 0.16 -0.01 0.02 -0.04 2.99 3.12 1ksqA12 LYS 32 HE3 -0.18 0.02 0.02 -0.04 2.99 2.81 1ksqA12 GLN 33 H -0.42 0.04 -0.64 -0.55 8.47 6.91 1ksqA12 GLN 33 HA -0.18 0.04 0.41 -0.75 4.36 3.88 1ksqA12 GLN 33 HB2 -0.14 -0.13 0.10 -0.04 2.15 1.94 1ksqA12 GLN 33 HB3 -0.15 0.32 0.14 -0.04 2.02 2.29 1ksqA12 GLN 33 HG2 -0.24 -0.07 0.08 -0.04 2.40 2.13 1ksqA12 GLN 33 HG3 -0.19 -0.14 0.09 -0.04 2.39 2.12 1ksqA12 GLN 33 HE21 -0.11 -0.01 -0.14 -0.04 6.97 6.67 1ksqA12 GLN 33 HE22 -0.11 -0.06 -0.04 -0.04 7.69 7.45 1ksqA12 GLU 34 H -0.13 0.16 0.09 -0.55 8.60 8.17 1ksqA12 GLU 34 HA 0.02 0.11 0.41 -0.75 4.29 4.07 1ksqA12 GLU 34 HB2 0.02 -0.11 0.11 -0.04 2.09 2.07 1ksqA12 GLU 34 HB3 0.04 0.06 0.07 -0.04 1.99 2.13 1ksqA12 GLU 34 HG2 -0.05 -0.07 0.22 -0.04 2.34 2.40 1ksqA12 GLU 34 HG3 0.01 0.02 0.11 -0.04 2.34 2.44 1ksqA12 CYS 35 H -0.06 0.36 -0.22 -0.55 8.50 8.04 1ksqA12 CYS 35 HA 0.11 0.04 0.35 -0.75 4.58 4.32 1ksqA12 CYS 35 HB2 0.27 0.03 -0.03 -0.04 2.97 3.20 1ksqA12 CYS 35 HB3 0.02 -0.03 -0.16 -0.04 2.97 2.76 1ksqA12 CYS 36 H -0.02 0.19 -0.07 -0.55 8.50 8.05 1ksqA12 CYS 36 HA 0.06 -0.03 0.01 -0.75 4.58 3.87 1ksqA12 CYS 36 HB2 -0.00 0.27 0.02 -0.04 2.97 3.22 1ksqA12 CYS 36 HB3 0.10 -0.17 -0.11 -0.04 2.97 2.75 1ksqA12 CYS 37 H 0.05 0.26 -0.88 -0.55 8.50 7.38 1ksqA12 CYS 37 HA 0.50 -0.10 0.34 -0.75 4.58 4.57 1ksqA12 CYS 37 HB2 0.05 0.13 0.03 -0.04 2.97 3.14 1ksqA12 CYS 37 HB3 0.10 0.08 0.20 -0.04 2.97 3.32 1ksqA12 THR 38 H 0.10 0.58 0.02 -0.55 8.28 8.44 1ksqA12 THR 38 HA 0.09 0.03 0.66 -0.75 4.39 4.42 1ksqA12 THR 38 HB 0.13 0.11 0.07 -0.04 4.32 4.59 1ksqA12 THR 38 HG23 0.10 -0.15 -0.18 -0.04 1.22 0.96 1ksqA12 SER 39 H 0.08 0.11 0.20 -0.55 8.46 8.30 1ksqA12 SER 39 HA -0.05 -0.03 0.26 -0.75 4.49 3.93 1ksqA12 SER 39 HB2 -0.20 0.06 0.04 -0.04 3.95 3.81 1ksqA12 SER 39 HB3 0.04 -0.16 -0.10 -0.04 3.93 3.66 1ksqA12 GLY 40 H -0.26 -0.10 0.13 -0.55 8.43 7.65 1ksqA12 GLY 40 HA2 -0.14 0.02 0.32 -0.51 4.01 3.70 1ksqA12 GLY 40 HA3 -0.28 0.24 0.99 -0.51 4.01 4.44 1ksqA12 ALA 41 H -0.17 -0.07 0.30 -0.55 8.40 7.91 1ksqA12 ALA 41 HA -0.02 0.14 0.63 -0.75 4.34 4.33 1ksqA12 ALA 41 HB3 -0.01 0.01 -0.33 -0.04 1.41 1.04 1ksqA12 GLY 42 H 0.03 0.53 0.36 -0.55 8.43 8.80 1ksqA12 GLY 42 HA2 0.09 0.18 0.70 -0.51 4.01 4.46 1ksqA12 GLY 42 HA3 0.01 -0.09 0.30 -0.51 4.01 3.73 1ksqA12 TRP 43 H 0.03 0.31 0.32 -0.55 7.97 8.08 1ksqA12 TRP 43 HA -0.05 0.13 0.89 -0.75 4.62 4.83 1ksqA12 TRP 43 HB2 0.01 -0.01 -0.09 -0.04 3.23 3.09 1ksqA12 TRP 43 HB3 0.03 0.03 0.13 -0.04 3.23 3.38 1ksqA12 TRP 43 HD1 0.03 -0.01 -0.15 -0.04 7.22 7.05 1ksqA12 TRP 43 HE1 0.03 0.61 -0.03 -0.04 10.20 10.78 1ksqA12 TRP 43 HE3 0.31 0.02 -0.09 -0.04 7.59 7.79 1ksqA12 TRP 43 HZ2 0.04 -0.08 0.02 -0.04 7.44 7.39 1ksqA12 TRP 43 HZ3 0.35 0.04 -0.04 -0.04 7.13 7.44 1ksqA12 TRP 43 HH2 0.09 -0.06 -0.21 -0.04 7.19 6.97 1ksqA12 GLY 44 H -0.81 0.63 0.19 -0.55 8.43 7.90 1ksqA12 GLY 44 HA2 -1.21 0.01 0.37 -0.51 4.01 2.66 1ksqA12 GLY 44 HA3 -0.93 0.35 0.50 -0.51 4.01 3.42 1ksqA12 ASP 45 H -0.41 0.41 0.16 -0.55 8.40 8.01 1ksqA12 ASP 45 HA -0.23 0.02 0.88 -0.75 4.63 4.55 1ksqA12 ASP 45 HB2 -0.11 0.02 0.01 -0.04 2.71 2.59 1ksqA12 ASP 45 HB3 -0.17 0.01 0.07 -0.04 2.70 2.57 1ksqA12 ASN 46 H -0.04 0.11 0.13 -0.55 8.53 8.18 1ksqA12 ASN 46 HA 0.10 0.07 0.27 -0.75 4.76 4.44 1ksqA12 ASN 46 HB2 -0.02 -0.00 -0.09 -0.04 2.88 2.72 1ksqA12 ASN 46 HB3 -0.04 0.06 0.02 -0.04 2.79 2.80 1ksqA12 ASN 46 HD21 0.00 0.04 0.01 -0.04 7.03 7.04 1ksqA12 ASN 46 HD22 -0.01 0.00 -0.01 -0.04 7.74 7.69 1ksqA12 CYS 47 H -0.02 0.14 0.06 -0.55 8.50 8.14 1ksqA12 CYS 47 HA -0.26 0.15 0.51 -0.75 4.58 4.21 1ksqA12 CYS 47 HB2 0.02 0.04 -0.03 -0.04 2.97 2.96 1ksqA12 CYS 47 HB3 -0.04 0.03 0.05 -0.04 2.97 2.97 1ksqA12 GLU 48 H -0.29 0.63 -1.07 -0.55 8.60 7.33 1ksqA12 GLU 48 HA -0.13 0.17 0.87 -0.75 4.29 4.44 1ksqA12 GLU 48 HB2 -0.18 -0.15 0.27 -0.04 2.09 1.99 1ksqA12 GLU 48 HB3 -0.06 -0.01 0.15 -0.04 1.99 2.03 1ksqA12 GLU 48 HG2 -0.09 0.03 -0.18 -0.04 2.34 2.05 1ksqA12 GLU 48 HG3 -0.06 -0.06 -0.04 -0.04 2.34 2.15 1ksqA12 ILE 49 H -0.37 0.08 -0.37 -0.55 8.25 7.05 1ksqA12 ILE 49 HA -0.94 0.28 0.46 -0.75 4.18 3.23 1ksqA12 ILE 49 HB -0.61 -0.06 -0.23 -0.04 1.89 0.95 1ksqA12 ILE 49 HG12 -0.97 -0.03 -0.36 -0.04 1.49 0.09 1ksqA12 ILE 49 HG13 -0.62 -0.12 -0.61 -0.04 1.21 -0.18 1ksqA12 ILE 49 HG23 -0.19 -0.09 -0.33 -0.04 0.93 0.29 1ksqA12 ILE 49 HD13 -1.27 -0.02 -0.57 -0.04 0.88 -1.02 1ksqA12 PHE 50 H -0.47 0.12 0.19 -0.55 8.34 7.63 1ksqA12 PHE 50 HA 0.00 0.21 0.92 -0.75 4.62 5.00 1ksqA12 PHE 50 HB2 0.11 -0.05 0.04 -0.04 3.15 3.21 1ksqA12 PHE 50 HB3 0.05 0.05 0.07 -0.04 3.06 3.19 1ksqA12 PHE 50 HD2 0.17 0.01 -0.17 -0.04 7.28 7.25 1ksqA12 PHE 50 HE2 0.36 -0.05 -0.05 -0.04 7.38 7.61 1ksqA12 PHE 50 HZ 0.05 -0.05 0.04 -0.04 7.32 7.32 1ksqA12 PRO 51 HA 0.05 0.20 0.48 -0.51 4.44 4.67 1ksqA12 PRO 51 HB2 0.05 0.05 0.09 -0.04 2.28 2.44 1ksqA12 PRO 51 HB3 0.04 0.03 0.08 -0.04 2.02 2.14 1ksqA12 PRO 51 HG2 0.08 0.02 0.13 -0.04 2.03 2.21 1ksqA12 PRO 51 HG3 0.05 0.05 0.09 -0.04 2.03 2.19 1ksqA12 PRO 51 HD2 0.16 0.11 0.26 -0.04 3.68 4.17 1ksqA12 PRO 51 HD3 0.08 0.06 0.13 -0.04 3.65 3.87 1ksqA12 CYS 52 H 0.07 0.52 0.35 -0.55 8.50 8.89 1ksqA12 CYS 52 HA 0.08 0.03 0.58 -0.75 4.58 4.51 1ksqA12 CYS 52 HB2 0.11 -0.06 -0.01 -0.04 2.97 2.97 1ksqA12 CYS 52 HB3 0.15 0.05 -0.26 -0.04 2.97 2.86 1ksqA12 PRO 53 HA 0.11 -0.01 0.29 -0.51 4.44 4.32 1ksqA12 PRO 53 HB2 0.05 -0.43 0.16 -0.04 2.28 2.02 1ksqA12 PRO 53 HB3 0.24 0.16 0.00 -0.04 2.02 2.39 1ksqA12 PRO 53 HG2 -0.13 -0.04 -0.08 -0.04 2.03 1.73 1ksqA12 PRO 53 HG3 -0.05 0.46 0.03 -0.04 2.03 2.43 1ksqA12 PRO 53 HD2 -0.06 0.09 0.04 -0.04 3.68 3.71 1ksqA12 PRO 53 HD3 -0.05 0.03 0.25 -0.04 3.65 3.84 1ksqA12 VAL 54 H 0.12 -0.13 0.14 -0.55 8.24 7.81 1ksqA12 VAL 54 HA 0.01 0.34 0.85 -0.75 4.13 4.57 1ksqA12 VAL 54 HB 0.07 -0.19 -0.10 -0.04 2.12 1.86 1ksqA12 VAL 54 HG13 0.03 0.05 0.07 -0.04 0.97 1.08 1ksqA12 VAL 54 HG23 0.06 -0.04 -0.15 -0.04 0.95 0.77 1ksqA12 LEU 55 H -0.10 -0.17 0.05 -0.55 8.37 7.61 1ksqA12 LEU 55 HA -0.47 -0.02 0.39 -0.75 4.35 3.50 1ksqA12 LEU 55 HB2 -0.12 0.04 -0.49 -0.04 1.64 1.03 1ksqA12 LEU 55 HB3 -0.09 0.07 -0.01 -0.04 1.64 1.57 1ksqA12 LEU 55 HG -0.20 0.00 0.02 -0.04 1.64 1.42 1ksqA12 LEU 55 HD13 -0.59 -0.02 0.04 -0.04 0.93 0.33 1ksqA12 LEU 55 HD23 -0.11 0.03 -0.05 -0.04 0.89 0.72 1ksqA12 GLY 56 H 0.07 0.13 0.09 -0.55 8.43 8.17 1ksqA12 GLY 56 HA2 0.13 0.05 0.32 -0.51 4.01 3.99 1ksqA12 GLY 56 HA3 0.05 0.07 0.36 -0.51 4.01 3.98 1ksqA12 THR 57 H 0.17 -0.16 -0.58 -0.55 8.28 7.16 1ksqA12 THR 57 HA 0.05 0.26 0.71 -0.75 4.39 4.66 1ksqA12 THR 57 HB 0.06 -0.27 -0.01 -0.04 4.32 4.06 1ksqA12 THR 57 HG23 0.03 0.04 0.04 -0.04 1.22 1.29 1ksqA12 ALA 58 H 0.04 0.17 0.04 -0.55 8.40 8.11 1ksqA12 ALA 58 HA 0.02 0.18 0.39 -0.75 4.34 4.18 1ksqA12 ALA 58 HB3 0.01 0.04 0.08 -0.04 1.41 1.50 1ksqA12 GLU 59 H 0.04 0.13 0.00 -0.55 8.60 8.23 1ksqA12 GLU 59 HA 0.02 0.11 0.27 -0.75 4.29 3.95 1ksqA12 GLU 59 HB2 0.05 0.08 0.11 -0.04 2.09 2.29 1ksqA12 GLU 59 HB3 0.09 -0.28 0.08 -0.04 1.99 1.85 1ksqA12 GLU 59 HG2 0.09 -0.07 -0.10 -0.04 2.34 2.22 1ksqA12 GLU 59 HG3 0.05 0.00 -0.02 -0.04 2.34 2.33 1ksqA12 PHE 60 H 0.18 -0.02 -0.14 -0.55 8.34 7.81 1ksqA12 PHE 60 HA -0.01 0.08 0.28 -0.75 4.62 4.21 1ksqA12 PHE 60 HB2 0.00 -0.44 0.17 -0.04 3.15 2.84 1ksqA12 PHE 60 HB3 -0.00 -0.07 -0.03 -0.04 3.06 2.92 1ksqA12 PHE 60 HD2 0.00 -0.06 -0.05 -0.04 7.28 7.14 1ksqA12 PHE 60 HE2 0.02 0.04 -0.00 -0.04 7.38 7.40 1ksqA12 PHE 60 HZ 0.05 -0.08 -0.53 -0.04 7.32 6.73 1ksqA12 THR 61 H 0.11 0.06 -0.32 -0.55 8.28 7.58 1ksqA12 THR 61 HA -0.32 0.09 0.13 -0.75 4.39 3.53 1ksqA12 THR 61 HB 0.02 0.18 0.13 -0.04 4.32 4.61 1ksqA12 THR 61 HG23 -0.03 -0.02 -0.06 -0.04 1.22 1.07 1ksqA12 GLU 62 H -0.09 0.54 -0.77 -0.55 8.60 7.74 1ksqA12 GLU 62 HA -0.11 0.02 0.48 -0.75 4.29 3.93 1ksqA12 GLU 62 HB2 -0.06 -0.10 0.12 -0.04 2.09 2.02 1ksqA12 GLU 62 HB3 -0.07 -0.11 -0.00 -0.04 1.99 1.77 1ksqA12 GLU 62 HG2 -0.04 0.01 -0.10 -0.04 2.34 2.16 1ksqA12 GLU 62 HG3 -0.02 -0.12 -0.09 -0.04 2.34 2.07 1ksqA12 MET 63 H -0.12 0.27 0.08 -0.55 8.47 8.16 1ksqA12 MET 63 HA -0.15 -0.03 0.41 -0.75 4.52 3.99 1ksqA12 MET 63 HB2 -0.11 0.08 -0.01 -0.04 2.15 2.06 1ksqA12 MET 63 HB3 -0.10 -0.10 -0.09 -0.04 2.03 1.69 1ksqA12 MET 63 HG2 -0.12 0.16 0.14 -0.04 2.63 2.77 1ksqA12 MET 63 HG3 0.08 -0.07 -0.25 -0.04 2.56 2.29 1ksqA12 MET 63 HE3 0.04 0.02 -0.11 -0.04 2.10 2.00 1ksqA12 CYS 64 H -0.47 0.65 -0.18 -0.55 8.50 7.95 1ksqA12 CYS 64 HA -0.28 0.18 0.88 -0.75 4.58 4.60 1ksqA12 CYS 64 HB2 -0.17 -0.04 -0.06 -0.04 2.97 2.67 1ksqA12 CYS 64 HB3 -1.07 -0.07 -0.01 -0.04 2.97 1.78 1ksqA12 PRO 65 HA -0.22 0.15 0.43 -0.51 4.44 4.30 1ksqA12 PRO 65 HB2 -0.12 -0.06 0.06 -0.04 2.28 2.11 1ksqA12 PRO 65 HB3 -0.14 0.18 0.14 -0.04 2.02 2.16 1ksqA12 PRO 65 HG2 -0.18 -0.07 -0.03 -0.04 2.03 1.71 1ksqA12 PRO 65 HG3 -0.15 0.05 0.03 -0.04 2.03 1.92 1ksqA12 PRO 65 HD2 -0.24 0.01 0.09 -0.04 3.68 3.50 1ksqA12 PRO 65 HD3 -0.21 0.38 -0.40 -0.04 3.65 3.37 1ksqA12 LYS 66 H -0.25 -0.02 -0.63 -0.55 8.42 6.96 1ksqA12 LYS 66 HA -0.07 0.18 0.75 -0.75 4.32 4.42 1ksqA12 LYS 66 HB2 -0.45 -0.01 0.07 -0.04 1.87 1.44 1ksqA12 LYS 66 HB3 -0.36 -0.04 0.09 -0.04 1.79 1.44 1ksqA12 LYS 66 HG2 -0.09 -0.01 -0.03 -0.04 1.46 1.29 1ksqA12 LYS 66 HG3 -0.10 0.05 -0.00 -0.04 1.46 1.37 1ksqA12 LYS 66 HD2 -0.16 0.00 -0.03 -0.04 1.69 1.46 1ksqA12 LYS 66 HD3 -0.35 -0.00 -0.03 -0.04 1.68 1.26 1ksqA12 LYS 66 HE2 -0.52 0.00 -0.01 -0.04 2.99 2.42 1ksqA12 LYS 66 HE3 -0.12 -0.01 -0.01 -0.04 2.99 2.80 1ksqA12 GLY 67 H 0.07 0.15 0.07 -0.55 8.43 8.16 1ksqA12 GLY 67 HA2 0.27 0.15 0.55 -0.51 4.01 4.47 1ksqA12 GLY 67 HA3 0.33 0.06 0.19 -0.51 4.01 4.07 1ksqA12 LYS 68 H 0.29 0.16 0.09 -0.55 8.42 8.41 1ksqA12 LYS 68 HA 0.41 0.10 0.67 -0.75 4.32 4.75 1ksqA12 LYS 68 HB2 -0.27 -0.12 0.14 -0.04 1.87 1.58 1ksqA12 LYS 68 HB3 -0.03 0.01 0.22 -0.04 1.79 1.94 1ksqA12 LYS 68 HG2 -0.04 0.43 0.18 -0.04 1.46 1.99 1ksqA12 LYS 68 HG3 -0.46 -0.14 0.09 -0.04 1.46 0.91 1ksqA12 LYS 68 HD2 -0.06 -0.09 0.01 -0.04 1.69 1.51 1ksqA12 LYS 68 HD3 -0.00 0.04 -0.18 -0.04 1.68 1.50 1ksqA12 LYS 68 HE2 -0.08 0.19 0.06 -0.04 2.99 3.12 1ksqA12 LYS 68 HE3 -0.15 -0.14 0.03 -0.04 2.99 2.69 1ksqA12 GLY 69 H 0.23 0.03 0.11 -0.55 8.43 8.25 1ksqA12 GLY 69 HA2 0.07 -0.02 0.05 -0.51 4.01 3.59 1ksqA12 GLY 69 HA3 0.02 0.30 0.83 -0.51 4.01 4.65 1ksqA12 PHE 70 H 0.29 0.03 0.10 -0.55 8.34 8.20 1ksqA12 PHE 70 HA 0.03 0.20 0.67 -0.75 4.62 4.77 1ksqA12 PHE 70 HB2 0.03 0.03 0.14 -0.04 3.15 3.31 1ksqA12 PHE 70 HB3 0.02 -0.02 0.20 -0.04 3.06 3.21 1ksqA12 PHE 70 HD2 0.03 0.13 -0.00 -0.04 7.28 7.39 1ksqA12 PHE 70 HE2 0.01 -0.01 -0.08 -0.04 7.38 7.27 1ksqA12 PHE 70 HZ 0.01 0.01 -0.06 -0.04 7.32 7.24 1ksqA12 VAL 71 H 0.10 0.10 -0.51 -0.55 8.24 7.39 1ksqA12 VAL 71 HA 0.08 0.14 0.52 -0.75 4.13 4.11 1ksqA12 VAL 71 HB 0.09 0.09 0.07 -0.04 2.12 2.33 1ksqA12 VAL 71 HG13 0.08 -0.02 0.10 -0.04 0.97 1.08 1ksqA12 VAL 71 HG23 0.12 0.00 -0.28 -0.04 0.95 0.76 1ksqA12 PRO 72 HA 0.04 0.14 0.54 -0.51 4.44 4.65 1ksqA12 PRO 72 HB2 0.04 0.05 0.03 -0.04 2.28 2.36 1ksqA12 PRO 72 HB3 0.03 0.06 0.08 -0.04 2.02 2.15 1ksqA12 PRO 72 HG2 0.07 0.03 -0.00 -0.04 2.03 2.09 1ksqA12 PRO 72 HG3 0.05 0.06 0.05 -0.04 2.03 2.15 1ksqA12 PRO 72 HD2 0.08 0.07 0.18 -0.04 3.68 3.97 1ksqA12 PRO 72 HD3 0.06 0.16 0.18 -0.04 3.65 4.01 1ksqA12 ALA 73 H 0.04 0.17 0.08 -0.55 8.40 8.13 1ksqA12 ALA 73 HA 0.00 0.04 0.38 -0.75 4.34 4.01 1ksqA12 ALA 73 HB3 0.18 0.02 0.00 -0.04 1.41 1.58 1ksqA12 GLY 74 H 0.14 0.46 -0.65 -0.55 8.43 7.83 1ksqA12 GLY 74 HA2 0.13 0.28 0.60 -0.51 4.01 4.51 1ksqA12 GLY 74 HA3 0.10 -0.00 0.25 -0.51 4.01 3.85 1ksqA12 GLU 75 H 0.06 0.06 -0.30 -0.55 8.60 7.88 1ksqA12 GLU 75 HA 0.01 0.06 0.21 -0.75 4.29 3.82 1ksqA12 GLU 75 HB2 -0.01 0.02 0.07 -0.04 2.09 2.12 1ksqA12 GLU 75 HB3 0.02 0.31 0.13 -0.04 1.99 2.41 1ksqA12 GLU 75 HG2 0.01 -0.09 -0.00 -0.04 2.34 2.22 1ksqA12 GLU 75 HG3 0.02 -0.04 -0.19 -0.04 2.34 2.10