============================================================================= 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 7 0.840 34.808 75.606 59.184 -99.200 -91.000 TRP 8 1.040 30.688 74.299 62.014 -99.200 -91.000 TRP6 8 1.020 31.413 72.264 61.050 -99.200 -91.000 TYR 20 0.840 22.141 73.457 40.991 -99.200 -91.000 HIS 30 0.900 19.559 58.641 37.134 -99.200 -91.000 HIS 56 0.900 15.282 29.308 6.826 -99.200 -91.000 TYR 59 0.840 19.928 23.641 11.175 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uiiA1 GLU 92 HA 0.02 -0.10 0.19 -0.75 4.29 3.64 1uiiA1 GLU 92 HB2 0.01 0.02 0.06 -0.04 2.09 2.14 1uiiA1 GLU 92 HB3 0.01 -0.04 -0.10 -0.04 1.99 1.82 1uiiA1 GLU 92 HG2 0.01 0.01 -0.00 -0.04 2.34 2.32 1uiiA1 GLU 92 HG3 0.01 -0.04 -0.01 -0.04 2.34 2.26 1uiiA1 ASN 93 H 0.03 0.14 -0.06 -0.55 8.53 8.08 1uiiA1 ASN 93 HA 0.03 0.23 0.81 -0.75 4.76 5.08 1uiiA1 ASN 93 HB2 0.03 0.14 -0.05 -0.04 2.88 2.96 1uiiA1 ASN 93 HB3 0.04 -0.05 0.19 -0.04 2.79 2.94 1uiiA1 ASN 93 HD21 0.05 0.01 0.03 -0.04 7.03 7.08 1uiiA1 ASN 93 HD22 0.04 0.07 0.02 -0.04 7.74 7.83 1uiiA1 PRO 94 HA 0.03 0.07 0.41 -0.51 4.44 4.44 1uiiA1 PRO 94 HB2 0.02 -0.02 0.10 -0.04 2.28 2.33 1uiiA1 PRO 94 HB3 0.00 0.08 0.05 -0.04 2.02 2.11 1uiiA1 PRO 94 HG2 0.01 0.11 0.03 -0.04 2.03 2.13 1uiiA1 PRO 94 HG3 0.01 0.06 0.01 -0.04 2.03 2.07 1uiiA1 PRO 94 HD2 0.03 0.13 0.11 -0.04 3.68 3.91 1uiiA1 PRO 94 HD3 0.02 0.30 -0.58 -0.04 3.65 3.35 1uiiA1 SER 95 H 0.06 0.19 -0.09 -0.55 8.46 8.08 1uiiA1 SER 95 HA 0.09 0.09 0.45 -0.75 4.49 4.37 1uiiA1 SER 95 HB2 0.10 0.04 0.10 -0.04 3.95 4.16 1uiiA1 SER 95 HB3 0.13 -0.00 0.06 -0.04 3.93 4.09 1uiiA1 SER 96 H 0.12 0.13 -0.22 -0.55 8.46 7.94 1uiiA1 SER 96 HA 0.22 0.06 0.43 -0.75 4.49 4.44 1uiiA1 SER 96 HB2 0.09 -0.01 0.10 -0.04 3.95 4.09 1uiiA1 SER 96 HB3 0.07 0.14 0.16 -0.04 3.93 4.27 1uiiA1 GLN 97 H 0.08 0.56 -0.04 -0.55 8.47 8.51 1uiiA1 GLN 97 HA 0.04 0.03 0.43 -0.75 4.36 4.11 1uiiA1 GLN 97 HB2 0.04 -0.01 0.05 -0.04 2.15 2.18 1uiiA1 GLN 97 HB3 0.04 0.09 0.11 -0.04 2.02 2.22 1uiiA1 GLN 97 HG2 0.01 -0.00 -0.11 -0.04 2.40 2.25 1uiiA1 GLN 97 HG3 0.01 -0.01 0.04 -0.04 2.39 2.39 1uiiA1 GLN 97 HE21 0.01 0.02 -0.01 -0.04 6.97 6.94 1uiiA1 GLN 97 HE22 0.01 -0.00 -0.01 -0.04 7.69 7.65 1uiiA1 TYR 98 H 0.11 0.59 -0.11 -0.55 8.29 8.33 1uiiA1 TYR 98 HA -0.14 0.02 0.41 -0.75 4.56 4.10 1uiiA1 TYR 98 HB2 -0.19 0.03 0.14 -0.04 3.06 2.99 1uiiA1 TYR 98 HB3 -0.34 0.09 0.23 -0.04 2.98 2.92 1uiiA1 TYR 98 HD2 -1.10 0.01 -0.03 -0.04 7.15 5.99 1uiiA1 TYR 98 HE2 -1.01 0.01 -0.02 -0.04 6.85 5.78 1uiiA1 TRP 99 H 0.14 0.55 -0.01 -0.55 7.97 8.09 1uiiA1 TRP 99 HA -0.18 0.01 0.48 -0.75 4.62 4.18 1uiiA1 TRP 99 HB2 0.04 0.10 0.15 -0.04 3.23 3.48 1uiiA1 TRP 99 HB3 0.01 -0.03 0.06 -0.04 3.23 3.23 1uiiA1 TRP 99 HD1 0.11 0.11 0.03 -0.04 7.22 7.43 1uiiA1 TRP 99 HE1 0.09 -0.02 0.02 -0.04 10.20 10.25 1uiiA1 TRP 99 HE3 0.00 -0.05 0.06 -0.04 7.59 7.56 1uiiA1 TRP 99 HZ2 0.09 0.01 0.00 -0.04 7.44 7.49 1uiiA1 TRP 99 HZ3 0.07 0.00 -0.00 -0.04 7.13 7.16 1uiiA1 TRP 99 HH2 0.11 0.01 -0.00 -0.04 7.19 7.27 1uiiA1 LYS 100 H 0.10 0.51 -0.26 -0.55 8.42 8.22 1uiiA1 LYS 100 HA 0.07 0.01 0.48 -0.75 4.32 4.13 1uiiA1 LYS 100 HB2 0.06 0.08 0.14 -0.04 1.87 2.11 1uiiA1 LYS 100 HB3 0.03 0.09 0.18 -0.04 1.79 2.04 1uiiA1 LYS 100 HG2 0.01 -0.03 -0.10 -0.04 1.46 1.30 1uiiA1 LYS 100 HG3 0.03 -0.03 0.06 -0.04 1.46 1.47 1uiiA1 LYS 100 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.65 1uiiA1 LYS 100 HD3 0.02 0.01 -0.01 -0.04 1.68 1.65 1uiiA1 LYS 100 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 1uiiA1 LYS 100 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.92 1uiiA1 GLU 101 H -0.08 0.59 -0.11 -0.55 8.60 8.45 1uiiA1 GLU 101 HA -0.06 0.01 0.49 -0.75 4.29 3.98 1uiiA1 GLU 101 HB2 -0.21 0.16 0.20 -0.04 2.09 2.19 1uiiA1 GLU 101 HB3 -0.11 -0.07 0.05 -0.04 1.99 1.82 1uiiA1 GLU 101 HG2 -0.04 -0.06 0.05 -0.04 2.34 2.24 1uiiA1 GLU 101 HG3 -0.05 0.22 0.13 -0.04 2.34 2.60 1uiiA1 VAL 102 H -0.28 0.49 -0.10 -0.55 8.24 7.80 1uiiA1 VAL 102 HA -0.17 0.02 0.46 -0.75 4.13 3.69 1uiiA1 VAL 102 HB -0.06 0.09 0.21 -0.04 2.12 2.32 1uiiA1 VAL 102 HG13 0.07 -0.01 -0.10 -0.04 0.97 0.89 1uiiA1 VAL 102 HG23 -0.90 0.05 0.03 -0.04 0.95 0.10 1uiiA1 ALA 103 H 0.04 0.72 -0.04 -0.55 8.40 8.58 1uiiA1 ALA 103 HA 0.05 -0.02 0.40 -0.75 4.34 4.01 1uiiA1 ALA 103 HB3 0.05 0.03 0.14 -0.04 1.41 1.60 1uiiA1 GLU 104 H -0.01 0.54 -0.26 -0.55 8.60 8.33 1uiiA1 GLU 104 HA -0.01 -0.01 0.44 -0.75 4.29 3.96 1uiiA1 GLU 104 HB2 -0.01 0.03 0.14 -0.04 2.09 2.20 1uiiA1 GLU 104 HB3 -0.03 0.12 0.23 -0.04 1.99 2.27 1uiiA1 GLU 104 HG2 -0.02 -0.01 -0.25 -0.04 2.34 2.02 1uiiA1 GLU 104 HG3 -0.02 -0.05 0.03 -0.04 2.34 2.26 1uiiA1 LYS 105 H -0.03 0.66 -0.02 -0.55 8.42 8.47 1uiiA1 LYS 105 HA -0.01 -0.00 0.47 -0.75 4.32 4.03 1uiiA1 LYS 105 HB2 -0.04 0.12 0.22 -0.04 1.87 2.13 1uiiA1 LYS 105 HB3 -0.02 -0.06 0.04 -0.04 1.79 1.71 1uiiA1 LYS 105 HG2 -0.02 -0.06 0.07 -0.04 1.46 1.41 1uiiA1 LYS 105 HG3 -0.04 0.12 0.11 -0.04 1.46 1.61 1uiiA1 LYS 105 HD2 -0.08 0.00 -0.02 -0.04 1.69 1.56 1uiiA1 LYS 105 HD3 -0.03 -0.03 0.02 -0.04 1.68 1.59 1uiiA1 LYS 105 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.91 1uiiA1 LYS 105 HE3 -0.05 0.01 -0.00 -0.04 2.99 2.90 1uiiA1 ARG 106 H 0.00 0.63 -0.16 -0.55 8.46 8.38 1uiiA1 ARG 106 HA 0.02 0.01 0.52 -0.75 4.34 4.14 1uiiA1 ARG 106 HB2 0.03 0.13 0.17 -0.04 1.90 2.20 1uiiA1 ARG 106 HB3 0.03 -0.06 0.03 -0.04 1.80 1.76 1uiiA1 ARG 106 HG2 0.03 -0.05 0.03 -0.04 1.67 1.63 1uiiA1 ARG 106 HG3 0.02 0.13 0.05 -0.04 1.67 1.83 1uiiA1 ARG 106 HD2 0.07 -0.00 -0.09 -0.04 3.22 3.16 1uiiA1 ARG 106 HD3 0.05 -0.02 -0.01 -0.04 3.22 3.20 1uiiA1 ARG 107 H 0.02 0.67 -0.03 -0.55 8.46 8.56 1uiiA1 ARG 107 HA 0.04 -0.01 0.45 -0.75 4.34 4.06 1uiiA1 ARG 107 HB2 0.01 0.09 0.16 -0.04 1.90 2.12 1uiiA1 ARG 107 HB3 0.00 0.12 0.17 -0.04 1.80 2.05 1uiiA1 ARG 107 HG2 0.00 -0.05 -0.05 -0.04 1.67 1.53 1uiiA1 ARG 107 HG3 0.01 -0.03 0.07 -0.04 1.67 1.68 1uiiA1 ARG 107 HD2 -0.02 -0.02 0.00 -0.04 3.22 3.13 1uiiA1 ARG 107 HD3 -0.01 0.01 0.01 -0.04 3.22 3.19 1uiiA1 LYS 108 H 0.02 0.52 -0.20 -0.55 8.42 8.20 1uiiA1 LYS 108 HA 0.08 0.02 0.48 -0.75 4.32 4.14 1uiiA1 LYS 108 HB2 0.02 0.12 0.17 -0.04 1.87 2.14 1uiiA1 LYS 108 HB3 0.05 -0.05 0.05 -0.04 1.79 1.79 1uiiA1 LYS 108 HG2 -0.01 -0.06 0.04 -0.04 1.46 1.39 1uiiA1 LYS 108 HG3 -0.00 0.30 0.12 -0.04 1.46 1.83 1uiiA1 LYS 108 HD2 -0.00 -0.00 -0.01 -0.04 1.69 1.64 1uiiA1 LYS 108 HD3 0.01 -0.03 0.01 -0.04 1.68 1.62 1uiiA1 LYS 108 HE2 -0.02 -0.02 -0.00 -0.04 2.99 2.90 1uiiA1 LYS 108 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.91 1uiiA1 ALA 109 H 0.04 0.52 -0.08 -0.55 8.40 8.33 1uiiA1 ALA 109 HA 0.04 0.01 0.50 -0.75 4.34 4.13 1uiiA1 ALA 109 HB3 0.02 0.03 0.14 -0.04 1.41 1.56 1uiiA1 LEU 110 H 0.05 0.67 -0.14 -0.55 8.37 8.41 1uiiA1 LEU 110 HA 0.03 -0.01 0.46 -0.75 4.35 4.08 1uiiA1 LEU 110 HB2 0.04 0.03 0.13 -0.04 1.64 1.79 1uiiA1 LEU 110 HB3 0.06 0.14 0.22 -0.04 1.64 2.02 1uiiA1 LEU 110 HG 0.06 -0.01 -0.19 -0.04 1.64 1.46 1uiiA1 LEU 110 HD13 0.03 -0.02 0.05 -0.04 0.93 0.94 1uiiA1 LEU 110 HD23 0.04 -0.00 0.00 -0.04 0.89 0.88 1uiiA1 TYR 111 H 0.17 0.61 -0.10 -0.55 8.29 8.41 1uiiA1 TYR 111 HA 0.01 -0.01 0.42 -0.75 4.56 4.22 1uiiA1 TYR 111 HB2 0.00 0.08 0.18 -0.04 3.06 3.28 1uiiA1 TYR 111 HB3 0.00 0.15 0.22 -0.04 2.98 3.31 1uiiA1 TYR 111 HD2 0.00 0.02 0.01 -0.04 7.15 7.14 1uiiA1 TYR 111 HE2 0.00 -0.00 -0.01 -0.04 6.85 6.80 1uiiA1 GLU 112 H 0.09 0.56 -0.13 -0.55 8.60 8.57 1uiiA1 GLU 112 HA -0.17 -0.00 0.44 -0.75 4.29 3.80 1uiiA1 GLU 112 HB2 0.01 0.10 0.14 -0.04 2.09 2.29 1uiiA1 GLU 112 HB3 -0.02 -0.06 0.07 -0.04 1.99 1.94 1uiiA1 GLU 112 HG2 0.08 -0.08 0.07 -0.04 2.34 2.37 1uiiA1 GLU 112 HG3 0.09 0.52 0.20 -0.04 2.34 3.11 1uiiA1 ALA 113 H -0.01 0.56 -0.16 -0.55 8.40 8.25 1uiiA1 ALA 113 HA -0.03 -0.01 0.49 -0.75 4.34 4.03 1uiiA1 ALA 113 HB3 -0.00 0.03 0.15 -0.04 1.41 1.54 1uiiA1 LEU 114 H -0.03 0.73 -0.04 -0.55 8.37 8.48 1uiiA1 LEU 114 HA -0.01 -0.02 0.43 -0.75 4.35 4.00 1uiiA1 LEU 114 HB2 -0.06 0.15 0.19 -0.04 1.64 1.88 1uiiA1 LEU 114 HB3 -0.01 -0.07 0.04 -0.04 1.64 1.56 1uiiA1 LEU 114 HG 0.02 0.25 0.07 -0.04 1.64 1.94 1uiiA1 LEU 114 HD13 0.07 -0.02 -0.04 -0.04 0.93 0.90 1uiiA1 LEU 114 HD23 0.02 -0.03 0.02 -0.04 0.89 0.86 1uiiA1 LYS 115 H -0.20 0.58 -0.12 -0.55 8.42 8.13 1uiiA1 LYS 115 HA -0.12 0.01 0.48 -0.75 4.32 3.94 1uiiA1 LYS 115 HB2 -0.22 0.11 0.15 -0.04 1.87 1.86 1uiiA1 LYS 115 HB3 -0.16 -0.06 0.06 -0.04 1.79 1.58 1uiiA1 LYS 115 HG2 -0.76 0.34 0.10 -0.04 1.46 1.10 1uiiA1 LYS 115 HG3 -0.66 -0.05 0.00 -0.04 1.46 0.72 1uiiA1 LYS 115 HD2 -0.19 -0.04 -0.01 -0.04 1.69 1.42 1uiiA1 LYS 115 HD3 -0.38 -0.01 0.00 -0.04 1.68 1.26 1uiiA1 LYS 115 HE2 -0.13 0.00 0.01 -0.04 2.99 2.84 1uiiA1 LYS 115 HE3 -0.10 -0.02 0.04 -0.04 2.99 2.87 1uiiA1 GLU 116 H -0.08 0.55 -0.13 -0.55 8.60 8.39 1uiiA1 GLU 116 HA -0.04 0.02 0.57 -0.75 4.29 4.09 1uiiA1 GLU 116 HB2 -0.04 0.00 0.14 -0.04 2.09 2.15 1uiiA1 GLU 116 HB3 -0.04 0.14 0.24 -0.04 1.99 2.29 1uiiA1 GLU 116 HG2 -0.04 0.01 -0.18 -0.04 2.34 2.09 1uiiA1 GLU 116 HG3 -0.04 -0.10 0.01 -0.04 2.34 2.18 1uiiA1 ASN 117 H -0.03 0.73 0.01 -0.55 8.53 8.69 1uiiA1 ASN 117 HA -0.08 -0.02 0.44 -0.75 4.76 4.34 1uiiA1 ASN 117 HB2 0.02 0.13 0.17 -0.04 2.88 3.15 1uiiA1 ASN 117 HB3 0.00 -0.06 0.04 -0.04 2.79 2.74 1uiiA1 ASN 117 HD21 -0.01 -0.04 -0.02 -0.04 7.03 6.92 1uiiA1 ASN 117 HD22 0.02 -0.01 -0.02 -0.04 7.74 7.68 1uiiA1 GLU 118 H 0.00 0.46 -0.37 -0.55 8.60 8.14 1uiiA1 GLU 118 HA 0.12 -0.00 0.43 -0.75 4.29 4.08 1uiiA1 GLU 118 HB2 -0.00 0.23 0.23 -0.04 2.09 2.51 1uiiA1 GLU 118 HB3 -0.01 0.11 0.13 -0.04 1.99 2.18 1uiiA1 GLU 118 HG2 0.01 -0.04 0.00 -0.04 2.34 2.27 1uiiA1 GLU 118 HG3 0.02 -0.03 0.07 -0.04 2.34 2.35 1uiiA1 LYS 119 H -0.01 0.44 -0.17 -0.55 8.42 8.13 1uiiA1 LYS 119 HA 0.00 0.01 0.47 -0.75 4.32 4.05 1uiiA1 LYS 119 HB2 -0.02 0.15 0.23 -0.04 1.87 2.19 1uiiA1 LYS 119 HB3 -0.01 -0.07 0.06 -0.04 1.79 1.72 1uiiA1 LYS 119 HG2 -0.01 -0.06 0.07 -0.04 1.46 1.41 1uiiA1 LYS 119 HG3 -0.03 0.29 0.18 -0.04 1.46 1.86 1uiiA1 LYS 119 HD2 -0.03 -0.01 0.05 -0.04 1.69 1.67 1uiiA1 LYS 119 HD3 -0.02 -0.04 0.03 -0.04 1.68 1.61 1uiiA1 LYS 119 HE2 -0.02 -0.03 0.01 -0.04 2.99 2.91 1uiiA1 LYS 119 HE3 -0.04 0.03 -0.03 -0.04 2.99 2.91 1uiiA1 LEU 120 H -0.04 0.62 -0.03 -0.55 8.37 8.38 1uiiA1 LEU 120 HA -0.04 -0.01 0.47 -0.75 4.35 4.01 1uiiA1 LEU 120 HB2 -0.16 0.12 0.18 -0.04 1.64 1.74 1uiiA1 LEU 120 HB3 -0.12 -0.05 0.06 -0.04 1.64 1.48 1uiiA1 LEU 120 HG -0.05 0.27 0.06 -0.04 1.64 1.88 1uiiA1 LEU 120 HD13 -0.07 -0.02 -0.03 -0.04 0.93 0.77 1uiiA1 LEU 120 HD23 -0.04 -0.02 0.01 -0.04 0.89 0.80 1uiiA1 HIS 121 H -0.00 0.66 -0.18 -0.55 8.41 8.34 1uiiA1 HIS 121 HA -0.01 -0.01 0.44 -0.75 4.63 4.30 1uiiA1 HIS 121 HB2 -0.01 0.18 0.20 -0.04 3.26 3.59 1uiiA1 HIS 121 HB3 -0.01 -0.05 0.01 -0.04 3.20 3.11 1uiiA1 HIS 121 HD2 -0.00 -0.04 0.04 -0.04 6.97 6.92 1uiiA1 HIS 121 HE1 -0.01 -0.03 -0.02 -0.04 7.75 7.65 1uiiA1 LYS 122 H 0.06 0.42 -0.27 -0.55 8.42 8.07 1uiiA1 LYS 122 HA 0.04 0.03 0.55 -0.75 4.32 4.18 1uiiA1 LYS 122 HB2 0.02 0.17 0.20 -0.04 1.87 2.22 1uiiA1 LYS 122 HB3 0.01 -0.06 0.07 -0.04 1.79 1.77 1uiiA1 LYS 122 HG2 0.02 -0.06 0.05 -0.04 1.46 1.43 1uiiA1 LYS 122 HG3 0.04 0.22 0.11 -0.04 1.46 1.79 1uiiA1 LYS 122 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 1uiiA1 LYS 122 HD3 0.01 -0.04 0.03 -0.04 1.68 1.63 1uiiA1 LYS 122 HE2 0.01 -0.03 0.00 -0.04 2.99 2.93 1uiiA1 LYS 122 HE3 0.01 0.04 -0.02 -0.04 2.99 2.97 1uiiA1 GLU 123 H 0.01 0.51 -0.06 -0.55 8.60 8.51 1uiiA1 GLU 123 HA 0.00 0.01 0.49 -0.75 4.29 4.04 1uiiA1 GLU 123 HB2 -0.01 0.15 0.25 -0.04 2.09 2.43 1uiiA1 GLU 123 HB3 -0.01 -0.05 0.02 -0.04 1.99 1.91 1uiiA1 GLU 123 HG2 -0.00 -0.05 0.06 -0.04 2.34 2.31 1uiiA1 GLU 123 HG3 -0.00 0.10 0.07 -0.04 2.34 2.46 1uiiA1 ILE 124 H 0.01 0.64 -0.10 -0.55 8.25 8.25 1uiiA1 ILE 124 HA 0.01 -0.00 0.43 -0.75 4.18 3.86 1uiiA1 ILE 124 HB 0.05 0.15 0.17 -0.04 1.89 2.21 1uiiA1 ILE 124 HG12 -0.01 -0.06 0.04 -0.04 1.49 1.42 1uiiA1 ILE 124 HG13 -0.03 0.19 0.09 -0.04 1.21 1.41 1uiiA1 ILE 124 HG23 0.03 -0.02 -0.08 -0.04 0.93 0.83 1uiiA1 ILE 124 HD13 -0.06 -0.02 -0.04 -0.04 0.88 0.72 1uiiA1 GLU 125 H 0.03 0.40 -0.33 -0.55 8.60 8.16 1uiiA1 GLU 125 HA 0.02 0.01 0.44 -0.75 4.29 4.01 1uiiA1 GLU 125 HB2 0.03 0.13 0.20 -0.04 2.09 2.40 1uiiA1 GLU 125 HB3 0.02 0.12 0.19 -0.04 1.99 2.28 1uiiA1 GLU 125 HG2 0.01 -0.05 -0.06 -0.04 2.34 2.20 1uiiA1 GLU 125 HG3 0.01 -0.02 0.06 -0.04 2.34 2.35 1uiiA1 GLN 126 H 0.01 0.59 -0.04 -0.55 8.47 8.48 1uiiA1 GLN 126 HA 0.01 0.01 0.45 -0.75 4.36 4.07 1uiiA1 GLN 126 HB2 0.00 0.12 0.19 -0.04 2.15 2.42 1uiiA1 GLN 126 HB3 0.00 -0.06 0.07 -0.04 2.02 2.00 1uiiA1 GLN 126 HG2 0.01 -0.06 0.07 -0.04 2.40 2.37 1uiiA1 GLN 126 HG3 0.01 0.34 0.16 -0.04 2.39 2.87 1uiiA1 GLN 126 HE21 0.00 -0.01 0.00 -0.04 6.97 6.92 1uiiA1 GLN 126 HE22 0.00 -0.02 0.02 -0.04 7.69 7.65 1uiiA1 LYS 127 H 0.01 0.62 -0.16 -0.55 8.42 8.33 1uiiA1 LYS 127 HA 0.00 0.01 0.54 -0.75 4.32 4.12 1uiiA1 LYS 127 HB2 0.00 0.11 0.16 -0.04 1.87 2.10 1uiiA1 LYS 127 HB3 0.00 -0.06 0.07 -0.04 1.79 1.75 1uiiA1 LYS 127 HG2 -0.00 -0.06 0.03 -0.04 1.46 1.39 1uiiA1 LYS 127 HG3 0.00 0.20 0.08 -0.04 1.46 1.70 1uiiA1 LYS 127 HD2 -0.00 0.00 -0.05 -0.04 1.69 1.59 1uiiA1 LYS 127 HD3 -0.00 -0.03 -0.00 -0.04 1.68 1.60 1uiiA1 LYS 127 HE2 -0.01 0.00 -0.04 -0.04 2.99 2.90 1uiiA1 LYS 127 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.90 1uiiA1 ASP 128 H 0.01 0.60 -0.14 -0.55 8.40 8.32 1uiiA1 ASP 128 HA 0.01 0.00 0.50 -0.75 4.63 4.38 1uiiA1 ASP 128 HB2 0.01 0.13 0.21 -0.04 2.71 3.02 1uiiA1 ASP 128 HB3 0.01 -0.07 0.04 -0.04 2.70 2.64 1uiiA1 ASN 129 H 0.01 0.50 -0.21 -0.55 8.53 8.28 1uiiA1 ASN 129 HA 0.00 0.03 0.51 -0.75 4.76 4.55 1uiiA1 ASN 129 HB2 0.00 0.18 0.19 -0.04 2.88 3.21 1uiiA1 ASN 129 HB3 0.00 -0.06 0.04 -0.04 2.79 2.74 1uiiA1 ASN 129 HD21 0.00 -0.04 -0.02 -0.04 7.03 6.93 1uiiA1 ASN 129 HD22 0.00 -0.02 0.01 -0.04 7.74 7.68 1uiiA1 GLU 130 H 0.00 0.41 -0.18 -0.55 8.60 8.29 1uiiA1 GLU 130 HA 0.00 0.03 0.51 -0.75 4.29 4.08 1uiiA1 GLU 130 HB2 0.00 0.07 0.15 -0.04 2.09 2.27 1uiiA1 GLU 130 HB3 0.00 0.12 0.22 -0.04 1.99 2.28 1uiiA1 GLU 130 HG2 0.00 -0.02 -0.12 -0.04 2.34 2.16 1uiiA1 GLU 130 HG3 0.00 -0.04 0.06 -0.04 2.34 2.32 1uiiA1 ILE 131 H 0.00 0.64 -0.06 -0.55 8.25 8.29 1uiiA1 ILE 131 HA 0.00 0.01 0.42 -0.75 4.18 3.85 1uiiA1 ILE 131 HB 0.00 0.11 0.19 -0.04 1.89 2.16 1uiiA1 ILE 131 HG12 0.00 -0.06 0.05 -0.04 1.49 1.44 1uiiA1 ILE 131 HG13 0.00 0.22 0.13 -0.04 1.21 1.52 1uiiA1 ILE 131 HG23 0.00 -0.02 -0.09 -0.04 0.93 0.78 1uiiA1 ILE 131 HD13 0.00 -0.02 -0.02 -0.04 0.88 0.81 1uiiA1 ALA 132 H 0.00 0.49 -0.27 -0.55 8.40 8.08 1uiiA1 ALA 132 HA 0.00 0.01 0.46 -0.75 4.34 4.06 1uiiA1 ALA 132 HB3 0.00 0.04 0.13 -0.04 1.41 1.55 1uiiA1 ARG 133 H 0.00 0.53 -0.15 -0.55 8.46 8.28 1uiiA1 ARG 133 HA 0.00 0.01 0.49 -0.75 4.34 4.08 1uiiA1 ARG 133 HB2 0.00 0.07 0.17 -0.04 1.90 2.10 1uiiA1 ARG 133 HB3 0.00 0.10 0.21 -0.04 1.80 2.08 1uiiA1 ARG 133 HG2 0.00 -0.05 -0.09 -0.04 1.67 1.49 1uiiA1 ARG 133 HG3 0.00 -0.03 0.08 -0.04 1.67 1.67 1uiiA1 ARG 133 HD2 0.00 0.00 0.02 -0.04 3.22 3.20 1uiiA1 ARG 133 HD3 0.00 0.02 0.01 -0.04 3.22 3.21 1uiiA1 LEU 134 H 0.00 0.64 -0.14 -0.55 8.37 8.33 1uiiA1 LEU 134 HA 0.00 0.01 0.52 -0.75 4.35 4.12 1uiiA1 LEU 134 HB2 0.00 0.10 0.18 -0.04 1.64 1.88 1uiiA1 LEU 134 HB3 0.00 -0.06 0.03 -0.04 1.64 1.57 1uiiA1 LEU 134 HG 0.00 0.15 0.07 -0.04 1.64 1.82 1uiiA1 LEU 134 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.83 1uiiA1 LEU 134 HD23 0.00 -0.02 0.02 -0.04 0.89 0.85 1uiiA1 LYS 135 H 0.00 0.61 -0.11 -0.55 8.42 8.36 1uiiA1 LYS 135 HA 0.00 0.01 0.49 -0.75 4.32 4.07 1uiiA1 LYS 135 HB2 0.00 0.13 0.19 -0.04 1.87 2.14 1uiiA1 LYS 135 HB3 0.00 -0.06 0.04 -0.04 1.79 1.74 1uiiA1 LYS 135 HG2 0.00 -0.06 0.05 -0.04 1.46 1.41 1uiiA1 LYS 135 HG3 0.00 0.17 0.10 -0.04 1.46 1.69 1uiiA1 LYS 135 HD2 0.00 0.01 -0.03 -0.04 1.69 1.63 1uiiA1 LYS 135 HD3 0.00 -0.03 0.01 -0.04 1.68 1.62 1uiiA1 LYS 135 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 1uiiA1 LYS 135 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 1uiiA1 LYS 136 H 0.00 0.43 -0.28 -0.55 8.42 8.01 1uiiA1 LYS 136 HA 0.00 0.03 0.48 -0.75 4.32 4.07 1uiiA1 LYS 136 HB2 0.00 0.07 0.15 -0.04 1.87 2.05 1uiiA1 LYS 136 HB3 0.00 0.14 0.22 -0.04 1.79 2.11 1uiiA1 LYS 136 HG2 -0.00 -0.03 -0.18 -0.04 1.46 1.21 1uiiA1 LYS 136 HG3 -0.00 -0.04 0.04 -0.04 1.46 1.43 1uiiA1 LYS 136 HD2 -0.00 0.00 0.02 -0.04 1.69 1.67 1uiiA1 LYS 136 HD3 -0.00 0.02 0.03 -0.04 1.68 1.68 1uiiA1 LYS 136 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.93 1uiiA1 LYS 136 HE3 -0.00 -0.00 -0.00 -0.04 2.99 2.94 1uiiA1 GLU 137 H 0.00 0.56 -0.01 -0.55 8.60 8.60 1uiiA1 GLU 137 HA -0.00 0.01 0.46 -0.75 4.29 4.01 1uiiA1 GLU 137 HB2 0.00 0.10 0.19 -0.04 2.09 2.34 1uiiA1 GLU 137 HB3 0.00 -0.05 0.04 -0.04 1.99 1.94 1uiiA1 GLU 137 HG2 -0.00 -0.05 0.07 -0.04 2.34 2.32 1uiiA1 GLU 137 HG3 0.00 0.13 0.14 -0.04 2.34 2.57 1uiiA1 ASN 138 H 0.00 0.62 -0.22 -0.55 8.53 8.38 1uiiA1 ASN 138 HA 0.00 -0.03 0.40 -0.75 4.76 4.39 1uiiA1 ASN 138 HB2 0.00 0.12 0.15 -0.04 2.88 3.11 1uiiA1 ASN 138 HB3 0.00 0.08 0.19 -0.04 2.79 3.02 1uiiA1 ASN 138 HD21 0.01 -0.02 0.01 -0.04 7.03 6.99 1uiiA1 ASN 138 HD22 0.01 0.00 0.03 -0.04 7.74 7.74 1uiiA1 LYS 139 H 0.00 0.56 -0.20 -0.55 8.42 8.23 1uiiA1 LYS 139 HA 0.00 0.00 0.47 -0.75 4.32 4.04 1uiiA1 LYS 139 HB2 0.00 0.07 0.17 -0.04 1.87 2.07 1uiiA1 LYS 139 HB3 0.00 0.12 0.18 -0.04 1.79 2.05 1uiiA1 LYS 139 HG2 0.00 -0.03 -0.09 -0.04 1.46 1.30 1uiiA1 LYS 139 HG3 0.00 -0.04 0.08 -0.04 1.46 1.46 1uiiA1 LYS 139 HD2 0.00 0.00 0.03 -0.04 1.69 1.68 1uiiA1 LYS 139 HD3 -0.00 0.01 0.01 -0.04 1.68 1.66 1uiiA1 LYS 139 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1uiiA1 LYS 139 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 1uiiA1 GLU 140 H 0.00 0.45 -0.18 -0.55 8.60 8.32 1uiiA1 GLU 140 HA -0.00 0.03 0.50 -0.75 4.29 4.06 1uiiA1 GLU 140 HB2 -0.00 0.11 0.21 -0.04 2.09 2.37 1uiiA1 GLU 140 HB3 -0.01 -0.06 0.05 -0.04 1.99 1.93 1uiiA1 GLU 140 HG2 -0.01 -0.05 0.04 -0.04 2.34 2.28 1uiiA1 GLU 140 HG3 -0.00 0.28 0.11 -0.04 2.34 2.69 1uiiA1 LEU 141 H 0.00 0.79 0.06 -0.55 8.37 8.68 1uiiA1 LEU 141 HA 0.01 0.00 0.48 -0.75 4.35 4.08 1uiiA1 LEU 141 HB2 0.01 0.10 0.15 -0.04 1.64 1.86 1uiiA1 LEU 141 HB3 0.01 -0.05 0.02 -0.04 1.64 1.58 1uiiA1 LEU 141 HG 0.00 0.08 0.07 -0.04 1.64 1.75 1uiiA1 LEU 141 HD13 0.00 -0.01 -0.06 -0.04 0.93 0.82 1uiiA1 LEU 141 HD23 0.00 -0.02 0.02 -0.04 0.89 0.86 1uiiA1 ALA 142 H 0.01 0.64 -0.17 -0.55 8.40 8.33 1uiiA1 ALA 142 HA 0.02 -0.01 0.43 -0.75 4.34 4.03 1uiiA1 ALA 142 HB3 0.01 0.03 0.12 -0.04 1.41 1.54 1uiiA1 GLU 143 H 0.01 0.43 -0.27 -0.55 8.60 8.23 1uiiA1 GLU 143 HA 0.02 0.01 0.47 -0.75 4.29 4.04 1uiiA1 GLU 143 HB2 0.00 0.03 0.16 -0.04 2.09 2.24 1uiiA1 GLU 143 HB3 0.00 0.17 0.24 -0.04 1.99 2.36 1uiiA1 GLU 143 HG2 -0.01 -0.00 -0.17 -0.04 2.34 2.12 1uiiA1 GLU 143 HG3 0.01 -0.05 0.03 -0.04 2.34 2.28 1uiiA1 VAL 144 H 0.01 0.50 -0.05 -0.55 8.24 8.15 1uiiA1 VAL 144 HA 0.01 0.03 0.45 -0.75 4.13 3.86 1uiiA1 VAL 144 HB 0.01 0.07 0.16 -0.04 2.12 2.32 1uiiA1 VAL 144 HG13 -0.00 -0.02 -0.06 -0.04 0.97 0.85 1uiiA1 VAL 144 HG23 -0.03 0.06 0.07 -0.04 0.95 1.02 1uiiA1 ALA 145 H 0.03 0.76 -0.08 -0.55 8.40 8.57 1uiiA1 ALA 145 HA 0.05 -0.01 0.43 -0.75 4.34 4.05 1uiiA1 ALA 145 HB3 0.03 0.01 0.11 -0.04 1.41 1.52 1uiiA1 GLU 146 H 0.06 0.63 -0.12 -0.55 8.60 8.63 1uiiA1 GLU 146 HA 0.12 0.01 0.43 -0.75 4.29 4.09 1uiiA1 GLU 146 HB2 0.06 0.08 0.16 -0.04 2.09 2.35 1uiiA1 GLU 146 HB3 0.05 0.08 0.12 -0.04 1.99 2.19 1uiiA1 GLU 146 HG2 0.09 -0.02 -0.09 -0.04 2.34 2.28 1uiiA1 GLU 146 HG3 0.19 -0.03 0.06 -0.04 2.34 2.51 1uiiA1 HIS 147 H 0.15 0.48 -0.23 -0.55 8.41 8.27 1uiiA1 HIS 147 HA 0.01 -0.00 0.43 -0.75 4.63 4.31 1uiiA1 HIS 147 HB2 -0.01 0.10 0.17 -0.04 3.26 3.48 1uiiA1 HIS 147 HB3 0.01 0.14 0.19 -0.04 3.20 3.50 1uiiA1 HIS 147 HD2 -0.03 -0.01 0.02 -0.04 6.97 6.91 1uiiA1 HIS 147 HE1 0.01 0.00 -0.04 -0.04 7.75 7.68 1uiiA1 VAL 148 H 0.15 0.60 -0.14 -0.55 8.24 8.30 1uiiA1 VAL 148 HA 0.13 -0.02 0.42 -0.75 4.13 3.91 1uiiA1 VAL 148 HB 0.07 0.13 0.21 -0.04 2.12 2.49 1uiiA1 VAL 148 HG13 0.04 -0.02 -0.14 -0.04 0.97 0.82 1uiiA1 VAL 148 HG23 0.08 0.03 0.03 -0.04 0.95 1.05 1uiiA1 GLN 149 H 0.09 0.65 -0.03 -0.55 8.47 8.63 1uiiA1 GLN 149 HA 0.01 -0.01 0.40 -0.75 4.36 4.01 1uiiA1 GLN 149 HB2 0.09 0.08 0.16 -0.04 2.15 2.44 1uiiA1 GLN 149 HB3 -0.02 -0.05 0.06 -0.04 2.02 1.97 1uiiA1 GLN 149 HG2 0.02 -0.06 0.04 -0.04 2.40 2.36 1uiiA1 GLN 149 HG3 0.05 0.20 0.11 -0.04 2.39 2.70 1uiiA1 GLN 149 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.89 1uiiA1 GLN 149 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.64 1uiiA1 TYR 150 H 0.20 0.37 -0.40 -0.55 8.29 7.91 1uiiA1 TYR 150 HA -0.04 0.07 0.66 -0.75 4.56 4.49 1uiiA1 TYR 150 HB2 -0.12 0.12 0.19 -0.04 3.06 3.20 1uiiA1 TYR 150 HB3 -0.11 -0.05 -0.05 -0.04 2.98 2.73 1uiiA1 TYR 150 HD2 -0.04 0.13 0.02 -0.04 7.15 7.23 1uiiA1 TYR 150 HE2 -0.02 -0.04 -0.01 -0.04 6.85 6.75 1uiiA1 MET 151 H 0.00 0.61 0.11 -0.55 8.47 8.64 1uiiA1 MET 151 HA -0.00 0.19 0.92 -0.75 4.52 4.88 1uiiA1 MET 151 HB2 -0.06 0.02 0.04 -0.04 2.15 2.11 1uiiA1 MET 151 HB3 -0.03 -0.06 0.10 -0.04 2.03 1.99 1uiiA1 MET 151 HG2 -0.49 0.18 0.12 -0.04 2.63 2.41 1uiiA1 MET 151 HG3 -0.46 -0.07 0.02 -0.04 2.56 2.00 1uiiA1 MET 151 HE3 -0.03 -0.01 0.00 -0.04 2.10 2.02 1uiiA1 ALA 152 H 0.03 0.67 0.01 -0.55 8.40 8.56 1uiiA1 ALA 152 HA 0.03 0.02 0.25 -0.75 4.34 3.89 1uiiA1 ALA 152 HB3 0.03 -0.01 0.07 -0.04 1.41 1.46